ライフサイエンスコーパス: dihedral

1 e original bond lengths and angles and omega dihedrals).

2 transannular C-C bond and an increased flap dihedral.

3 ilament long axis, giving the whole filament dihedral 32-point group symmetry.

4 (PTP) moieties to twist (anthracene subunit dihedral, 69 degrees); the interlocked, helical, homochi

5 on similar to that of B-form DNA, with small dihedral adjustments due to the larger circumference of

6 DIAL (dihedral alignment) is a web server that provides public

7 er adopt an unusual structure in which their dihedrals alternate between left- and right-handed Ramac

8 ng an alignment that accounts for (i) pseudo-dihedral and/or dihedral angle similarity, (ii) nucleoti

9 Instead, at low forces, dihedrals and angles, as the softer degrees of freedom a

10 eometry by determining bond lengths, angles, dihedrals and rotamers.

11 transition rates by changing the entropy of dihedrals and/or the enthalpy of contacts.

12 of tilt, increased rotation about the O2-C2 dihedral, and a greater sampling of non-TG exocyclic con

13 ibutions of rigid-body (Cartesian), backbone dihedral, and contact motions to transition-state (TS) p

14 Si-C bonds due to twisting of the C-Si-Si-C dihedral angle (163.6 degrees ).

15 along the coordinate of the central ethylene dihedral angle (theta) from the cis Franck-Condon region

16 he Haasnoot-Altona equation to calculate the dihedral angle (varphi) between the respective vicinal p

17 n at one end and a hexagon at the other, the dihedral angle about the edge increases, producing a dih

18 nformational reorganization of the distorted dihedral angle and distance between amide units at chemi

19 required to accurately evaluate the glycosyl dihedral angle and the anomeric ratio.

20 troscopy NMR studies suggest that the biaryl dihedral angle and the electronic nature of ortho-substi

21 he correlation (P < 0.001) between the dione dihedral angle and the preferential inhibition of either

22 g dynamics, water permeability (p(f)), and a dihedral angle are defined as functional order parameter

23 The reverse system has a larger dihedral angle as well as a modified spatial relationshi

24 ations can arise either because of incorrect dihedral angle assignments or secondary structural prope

25 ransition state also suggests that a minimum dihedral angle between C-H bonds and Pd-OAc bonds is cru

26 By fixing the dihedral angle between different sets of vicinal protons

27 ndence of the charge-transfer rates upon the dihedral angle between donor and acceptor stilbenes.

28 The dihedral angle between the beta-H and nitroxyl O bonds i

29 Because this depends on the dihedral angle between the lone pair and the C-H, a furt

30 d dissolved PCB was assumed to depend on the dihedral angle between the phenyl rings.

31 These structural studies indicate that the dihedral angle between the two planes formed by the two

32 he distance between the chromophores and the dihedral angle between their transition dipoles [Deltaep

33 the unusual match between residue-level PP2 dihedral angle bias in the unfolded state and PP2 helica

34 Dihedral angle changes suggested by molecular dynamics s

35 n energies identify a region for C4-C5-C6-N2 dihedral angle changes where deshielding of C4 is correl

36 The distributions of the side-chain dihedral angle chi(1) of Val and Thr in proteins of know

37 itative understanding of why some side-chain dihedral angle combinations are highly populated and oth

38 cids in peptides and proteins adopt specific dihedral angle combinations; however, we still do not ha

39 (13)C chemical shift variations in terms of dihedral angle conformation changes.

40 distal end chain order with primarily trans dihedral angle conformations.

41 distal end chain order with primarily trans dihedral angle conformations; the extension of these ord

42 ogen bonding, residual dipolar coupling, and dihedral angle constraints were used to calculate a set

43 Using both distance and dihedral angle constraints, the structure of microcrysta

44 eine disulfides has significant distance and dihedral angle constraints.

45 5, in addition to changes of the C4-C5-C6-N2 dihedral angle could be consistent with visible absorpti

46 ficant out-of-plane twist of the H-C14-C15-H dihedral angle could be observed.

47 ometric constraint-exclusion of head-to-tail dihedral angle discrepancies (DADs)-explains this limite

48 posed that fullerene cages with head-to-tail dihedral angle discrepancies do not self-assemble.

49 angle about the edge increases, producing a dihedral angle discrepancy (DAD) vector.

50 and n variables, where the equations set the dihedral angle discrepancy about different types of edge

51 ose of this study was to analyze and compare dihedral angle distribution functions of the side chains

52 To calculate the dihedral angle distribution functions, the configuration

53 The 2D spectra are well simulated using dihedral angle distributions around the average values (

54 ntrast, we show that the observed side-chain dihedral angle distributions for both Val and Thr can be

55 odel predictions and the observed side-chain dihedral angle distributions for Leu and Ile.

56 observe striking differences in the backbone dihedral angle distributions for the protein unfolded un

57 ates how the force dependence of the protein dihedral angle distributions give rise to the worm-like

58 l transmission in peptides and proteins from dihedral angle dynamics observed in extended molecular d

59 We systematically investigate small (dihedral angle flips in a protein), large (nucleosome ta

60 proteins arising due to intrinsic varphi-psi dihedral angle fluctuations dictate the course of protei

61 The dihedral angle for the Pd(diphosphine)(2) complexes vari

62 A profound change in dihedral angle from trans-planar((OCCF)) to cis-planar((

63 UVRR nuW3 mode with the tryptophan chi(2,1) dihedral angle has been extended to a full, 360 degrees

64 energy profile generated by varying the psi dihedral angle in Ace-Pro-NMe indicates that the conform

65 sed conformational energy of the C4-C5-C6-N2 dihedral angle in the intact protein in the Pr state.

66 ith suitable bridge lengths, a change in the dihedral angle induced a switch of the binaphthyl units

67 The Os-C-C-H dihedral angle is 106.7(2) degrees , indicating that the

68 The RNCNR dihedral angle is approximately 0 degrees for even-numbe

69 known structures indicate that the U-O(2)-U dihedral angle is inherently bent.

70 membered lactone the smallest Pd/endo-beta-H dihedral angle is observed for a conformer with a compar

71 yramidal coordination, where the Cl-Si-Si-Cl dihedral angle is twisted by 43.3 degrees (calcd 45.9 de

72 he side chains undergo larger changes in the dihedral angle most distant from the backbone.

73 rapid algorithm using only single (phi,psi) dihedral angle moves also generates tertiary structures

74 -ribosyl ring pucker and the O5'-C5'-C4'-O4' dihedral angle near 60 degrees .

75 e rotation around the F-C-S horizontal lineO dihedral angle of (fluoromethyl)methyl sulfoxide was eva

76 onformation for ribose and a H1'-C1'-C2'-H2' dihedral angle of 53 degrees at the transition state.

77 rbenium-ion corresponding to H1'-C1'-C2'-H2' dihedral angle of 70 degrees.

78 , BIT-(NHexyl)2 is a twisted molecule with a dihedral angle of 78 degrees between the charged planes.

79 texturally equilibrated pore network with a dihedral angle of approximately 85 degrees .

80 A dihedral angle of around +40 degrees is the best represe

81 The U-O(2)-U dihedral angle of the peroxo bridge is tuned by the size

82 he atomic position data as a function of the dihedral angle of the rotator.

83 angle theta (Y = O, N, C) and lone pair-PYC dihedral angle omega shows similar theta,omega surfaces

84 Without exception, all of the mobile dihedral angle pairs in ubiquitin with sizable dynamics

85 This conclusion arises from considering the dihedral angle patterns within hexamers belonging to nat

86 articles interact via harmonic potential and dihedral angle potential and are subject to a constant a

87 Two-dimensional distance-dihedral angle probability distributions in a third phar

88 whose value signals the extent to which the dihedral angle propensities differ from typical structur

89 of predicted and observed [/psi] main chain dihedral angle propensities.

90 of predicted and observed phi/psi main chain dihedral angle propensities.

91 occurs mainly through tilting of the Si-O-Si dihedral angle rather than shortening of the Si-O bond,

92 ank shows that sterically hindered ranges of dihedral angle reduce the possible chi(2,1) to one or tw

93 r modeling based on NMR-derived distance and dihedral angle restraints and molecular dynamics calcula

94 mics calculations restrained by distance and dihedral angle restraints obtained from NMR spectroscopy

95 collagen model peptides provide distance and dihedral angle restraints that allow determination of mo

96 d in combination with (1)H-(1)H distance and dihedral angle restraints to determine the protein backb

97 tions restrained by NMR-derived distance and dihedral angle restraints.

98 for the extraction of a set of distance and dihedral angle restraints.

99 particular, a more acute O(oxo)-Mo-S(Cys)-C dihedral angle results in increased cysteine thiolate S

100 ns indicate that intrachain interactions and dihedral angle rotation correlate with the presence of i

101 recaptured to a large measure using backbone dihedral angle sampling that includes nearest neighbor e

102 that accounts for (i) pseudo-dihedral and/or dihedral angle similarity, (ii) nucleotide sequence simi

103 Configurational entropies determined in dihedral angle space for each amino acid type are accura

104 ackbone torsional mobility in the varphi-psi dihedral angle space, we used a model intrinsically diso

105 oupling constants both as a function of PYCH dihedral angle theta (Y = O, N, C) and lone pair-PYC dih

106 is sequentially added to tune the inter-ring dihedral angle theta between the bipyridine and the aryl

107 bulk significantly increases the inter-ring dihedral angle theta, is attributed to the effects of li

108 en and the unpaired electron at C2 shows the dihedral angle to be 6 degrees, unlike the value of 77 d

109 ng the U-O(peroxo) bonds causes the U-O(2)-U dihedral angle to be bent, and it is this inherent bendi

110 f XAO, where, for each residue, the backbone dihedral angle varphi was constrained by using the repor

111 delocalization to hopping occurs at a unique dihedral angle where the electronic coupling (Hab ) is o

112 ed twisting of the Cbeta-Calpha-Calpha-Cbeta dihedral angle within the morpholine moieties.

113 cis-chelating phosphine ligands (41 degrees dihedral angle) via a restricted alkyne-terminal startin

114 correlates (3)J(PH) with phosphorus-hydrogen dihedral angle, a recently reported glycine-derived 1,3,

115 22 A based on 51 NOE, 6 hydrogen bond, 6 phi dihedral angle, and 3 disulfide bond constraints.

116 lide at the G7C8.C18G17 base pair step, G6G7 dihedral angle, and overall bend angle.

117 ation enhancement (PRE) distance restraints, dihedral angle, small-angle X-ray scattering, residual d

118 s follow a squared cosine trend with varying dihedral angle.

119 stereochemistry, and flexibility in the psi dihedral angle.

120 al cation followed by a decrease in the flap dihedral angle.

121 ith a single repetitive (+)-gauche interunit dihedral angle.

122 ations of the pKa as a function of the C6-C7 dihedral angle.

123 vealed no preferred C-X...C horizontal lineO dihedral angle.

124 in contains three bonds, two angles, and one dihedral angle; effective harmonic bonds are used to des

125 The side-chain dihedral-angle accuracy of the program is comparable to

126 proximately 70% of both the distance and the dihedral-angle constraints, and possesses the characteri

127 lems within the molecules as well as updated dihedral-angle diagnostics, and it can calculate and dis

128 (MC) motions [represented by coarse-grained dihedral angles (CGDAs) gamma(n) based on four successiv

129 The analyses yielded the dihedral angles (phi(12), psi(12)) = (-70 degrees, 155 d

130 Further analysis of the Ramachandran dihedral angles (phi, psi) reveals that the residues ado

131 ve amino acids with more than two side-chain dihedral angles (R, K, E, Q, and M).

132 n folding using the distribution of backbone dihedral angles (varphi,psi) obtained from an experiment

133 ransition states correspond to flattening of dihedral angles about specific imine bonds.

134 a pentagon to a hexagon has a DAD, since the dihedral angles about the edge broaden from its pentagon

135 ng for control of the omega, varphi, and psi dihedral angles adopted by the systems.

136 ameter metric based on the comparison of the dihedral angles along all edges of the coordination poly

137 In the simulations, the sampling of all five dihedral angles along the linker was enhanced, so that b

138 lues of the probabilities of the most likely dihedral angles along the sequence.

139 The dihedral angles alpha = angle(C1-C2-C3-N4) and beta = an

140 eta but also coupled changes in the backbone dihedral angles alpha and gamma.

141 diyne-bridged oligomers, where the preferred dihedral angles amount to roughly 30 degrees and 0 degre

142 ents, including 41 restraints on 19 backbone dihedral angles and 35 (13)C-(15)N distances between 3 a

143 these two regions allows for variability in dihedral angles and concomitant differences in chain con

144 ar the target base in position to rotate the dihedral angles and flip the base out of the DNA duplex.

145 ly rich with information about both backbone dihedral angles and hydrogen bonding.

146 Analysis of putative backbone dihedral angles and N- to C-terminal dipeptide distances

147 erize the various properties of the backbone dihedral angles and secondary structural motifs of the g

148 Greater variation in backbone dihedral angles are accessible in peptoids featuring tra

149 nformer families differing in characteristic dihedral angles are identified within a range of 16 kcal

150 Long side chains with three or more dihedral angles are often subject to large conformationa

151 "Twisted" amides containing nonstandard dihedral angles are typically hypersensitive to hydrolys

152 f high-quality correlation plots between the dihedral angles around a residue and those between seque

153 tructure with the same energy, for which the dihedral angles around the flexible ring have opposite s

154 ts deviate significantly from planarity with dihedral angles around the imide group reaching ca. -150

155 unique Archimedean solid with all edges and dihedral angles being equal, the icosidodecahedron, and

156 ations of residue triplets and depend on the dihedral angles between consecutive residues.

157 </=kBT, likely controlled by the movement of dihedral angles between monomer units.

158 oops 3 and 5 have ribbon-like structure with dihedral angles between neighboring rings near zero.

159 to the Pd-aryl bond were correlated with the dihedral angles between Pd and endo-beta-H.

160 of electronic coupling is controlled by the dihedral angles between the terephthalate C6 ring and th

161 drogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of appro

162 Examination of the dihedral angles changes upon ligand binding shows that t

163 library, the backbone preferentially adopts dihedral angles consistent with the polyproline II confo

164 (2) To what extent are the native dihedral angles determined by local (dihedral) potential

165 B(I) and B(II) associated with the backbone dihedral angles epsilon and zeta but also coupled change

166 ally stable, and we find good agreement with dihedral angles estimated from solid-state NMR experimen

167 ackbone is highly extended, with phi and psi dihedral angles favoring the beta or P(II) regions.

168 (2,1)) over 360 degrees results in up to six dihedral angles for a given nuW3.

169 This was unexpected because the range of dihedral angles for arginine is limited relative to glyc

170 Consideration of a Newman plot of dihedral angles for proteinaceous tryptophans taken from

171 approach also produces geometric parameters (dihedral angles for the beta-methylene hydrogens) that s

172 Calculation of psi and phi dihedral angles from the chemical shift assignments indi

173 nds containing biaryl backbones with smaller dihedral angles generate catalysts that react with highe

174 Short residues with one or two dihedral angles had higher correlations and smaller Manh

175 landscape as a function of the corresponding dihedral angles has been determined for each glycosidic

176 tions show that variation of the histidines' dihedral angles in coordinating Cu controls the coupling

177 ith the observed distributions of side-chain dihedral angles in proteins of known structure.

178 onic effects that preorganize the main-chain dihedral angles in the conformation found in the triple

179 olves the trans to gauche transitions of the dihedral angles in the GAAA tetraloop.

180 lymers as a result of covalently constrained dihedral angles in the substituents (not the backbone),

181 st of the C(15) methine bridge about its two dihedral angles is reversed.

182 a Schellman motif to cap an alpha-helix; its dihedral angles lie in the right side of the Ramachandra

183 ment, measured by phi, psi, chi1, and pseudo-dihedral angles more accurately classify kinase crystal

184 milar for both enzymes, with C3'-C4'-C5'-O5' dihedral angles near -170 degrees .

185 It is shown that dihedral angles near 90 degrees between the porphyrin pl

186 These "ABA" states correspond to consecutive dihedral angles of -55 degrees /+130 degrees /-55 degree

187 e, previous studies have suggested that some dihedral angles of amino acids in specific regions of th

188 rapharmacophore point distances, angles, and dihedral angles of different analogues spread over wide

189 peptide mimetics to enumerate the side-chain dihedral angles of leucine (Leu) and isoleucine (Ile), a

190 For triaspartate and triglutamate the dihedral angles of phi = -70 degrees, psi = 165 degrees

191 The dihedral angles of residues 36 and 37 in an Ile31-Ala42

192 lly do not coincide with canonical values of dihedral angles of residues in parallel or antiparallel

193 (1) How do the dihedral angles of the 20 amino acids depend on the iden

194 The determination of the dihedral angles of the central amino acid residue was ac

195 erms of: 1), a local correlation between the dihedral angles of the guest amino acid and the proline

196 An adjustment of the phi, psi backbone dihedral angles of the Ile residue in the eighth positio

197 ular complexes from the distributions of the dihedral angles of the macromolecules.

198 p between Raman frequencies and Ramachandran dihedral angles of the polypeptide backbone indicates th

199 for at least 20 residues) among the backbone dihedral angles of the Q residues.

200 ound between the motions of the two backbone dihedral angles of the same residue.

201 used a basis set that includes all internal dihedral angles of the system with the exception of the

202 The dihedral angles of the trisialic acid unit directly inte

203 The determination of the dihedral angles of the two central amino acid residues w

204 e all down (Cgamma-endo), and the varphi/psi dihedral angles of the Xaa 3(S)Hyp residues are also sim

205 l as the rotation of one or a few side-chain dihedral angles or involve concerted motions in larger p

206 alysis yields structural improvements at two dihedral angles over prior NMR predictions with differen

207 al energy surface corresponding to different dihedral angles phi; three yielded energy minima, and tw

208 related to how specific classes of backbone dihedral angles respond to applied force.

209 ecture combined with thermal fluctuations of dihedral angles results in large variations of local ele

210 ses as a function of the varphi,psi-backbone dihedral angles show that the expected value deviates by

211 e most populated conformers exhibit backbone dihedral angles similar to those of a PPII geometry.

212 an account of conformational changes in the dihedral angles space.

213 , no correlations are found between backbone dihedral angles that are separated by more than one tors

214 rare cases, they involve sequentially remote dihedral angles that form sparse clusters, suggesting a

215 eries of biaryl cation radicals with varying dihedral angles that the hole stabilization shows two di

216 aussian bias is applied with driver bond and dihedral angles to optimize the sampling efficiency.

217 Shorter residues with one or two dihedral angles typically undergo local conformational c

218 d DFT calculations of biaryls with different dihedral angles unequivocally support that a crossover f

219 e that are not as a function of the backbone dihedral angles varphi and psi.

220 The dihedral angles varthetaa,a (X-C(1)-C(2)-X/H) of the axi

221 ino acid solvent-accessible surface area and dihedral angles were combined with the RA and PLB to obt

222 he conditional activities between side-chain dihedral angles were computed using the output of micros

223 glycines consistently maintain positive phi dihedral angles within a classic type-I beta-turn.

224 t-mean-square fluctuations, and variation in dihedral angles), and variability in designed structures

225 The method includes flexible bond and dihedral angles, and a Gaussian bias is applied with dri

226 eometry that includes control over position, dihedral angles, and cluster chirality.

227 ecay rates of the angle between the dipoles, dihedral angles, and distance autocorrelations obtained

228 a)-C(alpha) virtual bond lengths, angles and dihedral angles, and the X-ray structure is best-fitted

229 rted here as changes in O-atom locations and dihedral angles, become stronger for larger, more substi

230 calized perturbation in hydrogen bonding and dihedral angles, but the hydrophobic residue of a G4G in

231 a knowledge-based potential for a residue's dihedral angles, considering the identity and conformati

232 nstrate that the mean-square displacement of dihedral angles, defined by 4 successive C(alpha) atoms,

233 interactions with the host hardly affect the dihedral angles, validating that the host is an ideal me

234 alization in this core is inhibited by large dihedral angles, which hinders effective pi overlap.

235 iral structures with a broad distribution of dihedral angles, which may be explored as chiral ligands

236 motifs and the long-range correlation of the dihedral angles.

237 h distinct conformations around the CC-SS-CC dihedral angles.

238 hexamer shape, as defined by subunit-subunit dihedral angles.

239 l J(H-H) coupling constants as a function of dihedral angles.

240 accompanied by strong flattening of the ring dihedral angles.

241 selectivity than related ligands with larger dihedral angles.

242 stance restraints, 12 hydrogen bonds, and 44 dihedral angles.

243 , on average, are observed at all remaining dihedral angles.

244 obtained by rigid rotation of all side-chain dihedral angles.

245 conformation, in agreement with the obtained dihedral angles.

246 f the 1.1-A X-ray structure as input for the dihedral angles.

247 ylene rings, as determined by their relative dihedral angles.

248 ite with restricted rotation of the backbone dihedral angles; however, it does not have a well-define

249 ate, as measured by deviations of side-chain dihedral angles; however, often due to multiple atomic c

250 has mostly been on constraining the backbone dihedral angles; however, the correct orientation of the

251 ethods to improve the prediction of torsion (dihedral) angles of proteins.

252 wing to have at least 20 degrees of negative dihedral (anhedral), all configurations were quite stabl

253 sed tempering method with a high-temperature dihedral bias, we repeatedly folded four helical protein

254 he carbonyl oxygen (N-C horizontal lineO...X dihedrals ca. 90 degrees ).

255 s the tendency for metabolic enzymes to form dihedral complexes, which we suggest is closely related

256 explanation for why allostery is related to dihedral complexes: it allows for efficient propagation

257 ions support the existence of three distinct dihedral conformations that differ drastically in their

258 ser effect-derived distance constraints, 240 dihedral constraints, 160 hydrogen bond constraints, and

259 With respect to the local dihedral correlations, we find that these are well descr

260 dynamics calculations restrained by NOE and dihedral data obtained from NMR spectroscopy.

261 under physiological temperatures, the C6-C7 dihedral defining the relative orientation of the beta-i

262 Using mode-following and dihedral-driving techniques, several potential pathways

263 the first normal mode calculation with full dihedral flexibility of several virus capsids, including

264 ment of the ring structures around the dione dihedral indicated that the ability of the compounds to

265 ransitions that are gated by the microsecond dihedral motions of the side chain of R476 and the therm

266 rthermore, the increased number of concerted dihedral moves at physiological conditions suggest that,

267 magnetic hyperfine tensors suggests that the dihedral O horizontal lineFe-Fe horizontal lineO angle o

268 that 6a assumes an anti conformation with a dihedral O horizontal lineFe-Fe horizontal lineO angle o

269 es subtly alter the distribution of backbone dihedral phi,psi angles, most likely resulting in a shif

270 hich considers the joint distribution of the dihedral/planar angles over different lags using a nonpa

271 ods using bivariate lag-distributions of the dihedral/planar angles.

272 Minimization of the dihedral potential for 125 test proteins reveals that mo

273 We discuss refinement of headgroup dihedral potential parameters to reproduce ab initio con

274 native dihedral angles determined by local (dihedral) potentials?

275 ction arises from concerted, crankshaft-like dihedral rearrangements.

276 mics simulations constrained by distance and dihedral restraints derived from NMR experiments.

277 The (1)H-(15)N RDCs and supplemental dihedral restraints enable the determination of the stru

278 Structures calculated with only NOE and dihedral restraints exhibit a backbone root-mean-square

279 s utilized in the generation of supplemental dihedral restraints for the helical segments.

280 ation, reproduced the 180 degrees varphi-psi dihedral rotation back to the open loop state.

281 and is seen to occur in two steps, namely a dihedral rotation step followed by a side-group packing

282 ly proportional to the timescale of hindered dihedral rotations within the polypeptide chain, with a

283 Dihedral scalar coupling constants for the wild-type IL-

284 hibitors and how computational tools such as dihedral scans and docking were used to support this pro

285 pendence of folding propensities on backbone dihedrals, secondary structure is expected to influence

286 lded chain further revealed that hops in the dihedral space provide the dominant mechanism of interna

287 In backbone dihedral space, we find that, as expected, backbone fluc

288 ge conformational exchange in the varphi-psi dihedral space.

289 le intermonomer hydrogen bonding and proline dihedral strain energy than the BPT.

290 force field parameters corresponding to the dihedral terms in the potential energy function were obt

291 Because of the large dihedral, the reversed amidines should have reduced bind

292 ch model continuous flexibility in sidechain dihedrals, to model continuous, appropriately localized

293 e carbon to amidine carbon but a significant dihedral twist across the tricyclic and amidine-ring jun

294 f these chromophores reveals large ring-ring dihedral twist angles (80-89 degrees) and a highly charg

295 ounds with relatively linear shape and large dihedral twist, however, have been found recently to bin

296 uss how the effects of cross-conjugation and dihedral twists affect the electronic gaps.

297 to adopt low symmetry conformations, due to dihedral twists between neighboring porphyrin units, but

298 energy distribution and the C(alpha) pseudo-dihedral variation provide similar information on these

299 iately localized flexibility in the backbone dihedrals varphi and psi as well.

300 Four backbone dihedrals were identified as important during the openin

301 and G10 at the P-loop and the N-C(alpha)-C-O dihedral (xi) of G60, we further show that three water m