USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 GLN : amide:sc= -5.66! C(o=-11!,f=-12!) USER MOD Set 1.2: A 52 SER OG : rot 80:sc= -5.4! USER MOD Set 2.1: A 49 ASN : amide:sc= -0.938! C(o=-0.96!,f=-12!) USER MOD Set 2.2: A 51 ASN : amide:sc= -0.0251 K(o=-0.96,f=-2) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -1.56 (180deg=-1.86) USER MOD Single : A 12 ASN : amide:sc= -12! K(o=-12!,f=-2.9) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= -0.077 (180deg=-0.482) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0197 USER MOD Single : A 20 SER OG : rot -160:sc= -0.477 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -1.11 (180deg=-1.52) USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.229 (180deg=-1.48!) USER MOD Single : A 30 GLN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.7! C(o=-1.7!,f=-4.5!) USER MOD Single : A 48 TYR OH : rot 110:sc= -0.353 USER MOD Single : A 58 LYS NZ :NH3+ -116:sc= -0.961 (180deg=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.831 -0.691 4.651 1.00 0.00 N ATOM 55 CA TRP A 4 1.446 -0.662 4.106 1.00 0.00 C ATOM 56 C TRP A 4 1.386 0.358 2.967 1.00 0.00 C ATOM 57 O TRP A 4 2.236 1.220 2.855 1.00 0.00 O ATOM 58 CB TRP A 4 0.465 -0.273 5.214 1.00 0.00 C ATOM 59 CG TRP A 4 0.534 -1.291 6.309 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.571 -1.435 7.168 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.446 -2.308 6.673 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.293 -2.476 8.037 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.064 -3.047 7.777 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.718 -2.662 6.163 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.662 -4.100 8.353 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.449 -3.721 6.740 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.924 -4.438 7.832 1.00 0.00 C ATOM 0 HA TRP A 4 1.173 -1.647 3.728 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.710 0.715 5.603 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.548 -0.217 4.816 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.469 -0.835 7.174 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.921 -2.784 8.780 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.131 -2.118 5.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.255 -4.647 9.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.418 -3.984 6.342 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.490 -5.247 8.269 1.00 0.00 H new ATOM 78 N VAL A 5 0.399 0.259 2.110 1.00 0.00 N ATOM 79 CA VAL A 5 0.284 1.211 0.961 1.00 0.00 C ATOM 80 C VAL A 5 -1.149 1.739 0.870 1.00 0.00 C ATOM 81 O VAL A 5 -2.071 1.153 1.403 1.00 0.00 O ATOM 82 CB VAL A 5 0.638 0.474 -0.332 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.547 1.441 -1.511 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.064 -0.073 -0.234 1.00 0.00 C ATOM 0 H VAL A 5 -0.337 -0.446 2.158 1.00 0.00 H new ATOM 0 HA VAL A 5 0.965 2.049 1.109 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.059 -0.350 -0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.799 0.916 -2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.468 1.833 -1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.244 2.265 -1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.316 -0.598 -1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.761 0.752 -0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.132 -0.763 0.607 1.00 0.00 H new ATOM 94 N SER A 6 -1.341 2.849 0.196 1.00 0.00 N ATOM 95 CA SER A 6 -2.712 3.439 0.062 1.00 0.00 C ATOM 96 C SER A 6 -3.249 3.163 -1.361 1.00 0.00 C ATOM 97 O SER A 6 -2.467 3.026 -2.281 1.00 0.00 O ATOM 98 CB SER A 6 -2.613 4.952 0.289 1.00 0.00 C ATOM 99 OG SER A 6 -2.566 5.212 1.686 1.00 0.00 O ATOM 0 H SER A 6 -0.602 3.375 -0.270 1.00 0.00 H new ATOM 0 HA SER A 6 -3.388 2.995 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.721 5.347 -0.197 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.470 5.456 -0.158 1.00 0.00 H new ATOM 0 HG SER A 6 -2.501 6.178 1.837 1.00 0.00 H new ATOM 105 N PRO A 7 -4.562 3.095 -1.521 1.00 0.00 N ATOM 106 CA PRO A 7 -5.165 2.846 -2.848 1.00 0.00 C ATOM 107 C PRO A 7 -4.659 3.872 -3.875 1.00 0.00 C ATOM 108 O PRO A 7 -4.340 3.532 -4.998 1.00 0.00 O ATOM 109 CB PRO A 7 -6.692 2.979 -2.626 1.00 0.00 C ATOM 110 CG PRO A 7 -6.921 3.279 -1.115 1.00 0.00 C ATOM 111 CD PRO A 7 -5.542 3.253 -0.422 1.00 0.00 C ATOM 0 HA PRO A 7 -4.900 1.866 -3.244 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.101 3.780 -3.242 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.203 2.061 -2.916 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.397 4.251 -0.985 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.586 2.537 -0.673 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.364 4.172 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.473 2.430 0.289 1.00 0.00 H new ATOM 119 N LYS A 8 -4.600 5.123 -3.508 1.00 0.00 N ATOM 120 CA LYS A 8 -4.133 6.160 -4.474 1.00 0.00 C ATOM 121 C LYS A 8 -2.721 5.823 -4.960 1.00 0.00 C ATOM 122 O LYS A 8 -2.330 6.187 -6.052 1.00 0.00 O ATOM 123 CB LYS A 8 -4.129 7.531 -3.792 1.00 0.00 C ATOM 124 CG LYS A 8 -3.046 7.566 -2.704 1.00 0.00 C ATOM 125 CD LYS A 8 -3.240 8.799 -1.788 1.00 0.00 C ATOM 126 CE LYS A 8 -4.066 8.424 -0.551 1.00 0.00 C ATOM 127 NZ LYS A 8 -5.307 7.712 -0.967 1.00 0.00 N ATOM 0 H LYS A 8 -4.854 5.472 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.808 6.182 -5.329 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.944 8.313 -4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.106 7.732 -3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.089 6.653 -2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.059 7.600 -3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.269 9.187 -1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.741 9.594 -2.340 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.477 7.790 0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.322 9.322 0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.969 7.671 -0.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.751 8.222 -1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.068 6.746 -1.269 1.00 0.00 H new ATOM 141 N GLU A 9 -1.953 5.128 -4.165 1.00 0.00 N ATOM 142 CA GLU A 9 -0.568 4.771 -4.593 1.00 0.00 C ATOM 143 C GLU A 9 -0.614 3.505 -5.452 1.00 0.00 C ATOM 144 O GLU A 9 0.276 3.243 -6.237 1.00 0.00 O ATOM 145 CB GLU A 9 0.297 4.511 -3.360 1.00 0.00 C ATOM 146 CG GLU A 9 0.297 5.748 -2.459 1.00 0.00 C ATOM 147 CD GLU A 9 0.926 6.928 -3.204 1.00 0.00 C ATOM 148 OE1 GLU A 9 1.664 6.684 -4.143 1.00 0.00 O ATOM 149 OE2 GLU A 9 0.661 8.054 -2.819 1.00 0.00 O ATOM 0 H GLU A 9 -2.223 4.792 -3.240 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.143 5.593 -5.170 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.084 3.650 -2.811 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.316 4.270 -3.663 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.723 5.994 -2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.854 5.544 -1.545 1.00 0.00 H new ATOM 156 N LEU A 10 -1.646 2.719 -5.308 1.00 0.00 N ATOM 157 CA LEU A 10 -1.755 1.468 -6.113 1.00 0.00 C ATOM 158 C LEU A 10 -2.325 1.803 -7.493 1.00 0.00 C ATOM 159 O LEU A 10 -2.143 1.071 -8.446 1.00 0.00 O ATOM 160 CB LEU A 10 -2.697 0.492 -5.401 1.00 0.00 C ATOM 161 CG LEU A 10 -2.133 0.118 -4.023 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.138 -0.783 -3.299 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.795 -0.627 -4.179 1.00 0.00 C ATOM 0 H LEU A 10 -2.420 2.889 -4.666 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.770 1.015 -6.224 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.682 0.944 -5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.826 -0.406 -6.005 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.964 1.027 -3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.744 -1.053 -2.319 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.082 -0.251 -3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.304 -1.687 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.406 -0.886 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.951 -1.537 -4.759 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.080 0.014 -4.694 1.00 0.00 H new ATOM 175 N ALA A 11 -3.026 2.898 -7.596 1.00 0.00 N ATOM 176 CA ALA A 11 -3.624 3.304 -8.903 1.00 0.00 C ATOM 177 C ALA A 11 -2.531 3.600 -9.946 1.00 0.00 C ATOM 178 O ALA A 11 -2.724 4.421 -10.822 1.00 0.00 O ATOM 179 CB ALA A 11 -4.481 4.556 -8.689 1.00 0.00 C ATOM 0 H ALA A 11 -3.213 3.537 -6.823 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.237 2.484 -9.278 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.923 4.861 -9.638 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.274 4.336 -7.974 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.857 5.362 -8.303 1.00 0.00 H new ATOM 185 N ASN A 12 -1.385 2.963 -9.872 1.00 0.00 N ATOM 186 CA ASN A 12 -0.311 3.254 -10.877 1.00 0.00 C ATOM 187 C ASN A 12 0.541 2.007 -11.153 1.00 0.00 C ATOM 188 O ASN A 12 1.353 2.001 -12.057 1.00 0.00 O ATOM 189 CB ASN A 12 0.589 4.370 -10.343 1.00 0.00 C ATOM 190 CG ASN A 12 1.261 3.907 -9.049 1.00 0.00 C ATOM 191 OD1 ASN A 12 2.108 4.591 -8.511 1.00 0.00 O ATOM 192 ND2 ASN A 12 0.915 2.764 -8.523 1.00 0.00 N ATOM 0 H ASN A 12 -1.148 2.263 -9.169 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.785 3.561 -11.809 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.344 4.629 -11.085 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.001 5.269 -10.159 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.356 2.445 -7.660 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.204 2.189 -8.975 1.00 0.00 H new ATOM 199 N LEU A 13 0.371 0.947 -10.407 1.00 0.00 N ATOM 200 CA LEU A 13 1.188 -0.275 -10.676 1.00 0.00 C ATOM 201 C LEU A 13 0.574 -1.003 -11.891 1.00 0.00 C ATOM 202 O LEU A 13 -0.623 -0.945 -12.073 1.00 0.00 O ATOM 203 CB LEU A 13 1.159 -1.195 -9.446 1.00 0.00 C ATOM 204 CG LEU A 13 1.568 -0.412 -8.187 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.727 -1.385 -7.014 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.900 0.315 -8.424 1.00 0.00 C ATOM 0 H LEU A 13 -0.289 0.873 -9.633 1.00 0.00 H new ATOM 0 HA LEU A 13 2.223 -0.004 -10.884 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.159 -1.610 -9.316 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.836 -2.036 -9.596 1.00 0.00 H new ATOM 0 HG LEU A 13 0.796 0.323 -7.960 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.017 -0.833 -6.120 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.781 -1.896 -6.834 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.496 -2.119 -7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.179 0.866 -7.526 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.676 -0.414 -8.658 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.792 1.010 -9.257 1.00 0.00 H new ATOM 218 N PRO A 14 1.387 -1.661 -12.703 1.00 0.00 N ATOM 219 CA PRO A 14 0.866 -2.370 -13.892 1.00 0.00 C ATOM 220 C PRO A 14 -0.178 -3.421 -13.485 1.00 0.00 C ATOM 221 O PRO A 14 -1.343 -3.311 -13.812 1.00 0.00 O ATOM 222 CB PRO A 14 2.108 -3.035 -14.538 1.00 0.00 C ATOM 223 CG PRO A 14 3.326 -2.741 -13.616 1.00 0.00 C ATOM 224 CD PRO A 14 2.854 -1.761 -12.521 1.00 0.00 C ATOM 0 HA PRO A 14 0.362 -1.696 -14.585 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.957 -4.109 -14.643 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.279 -2.638 -15.538 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.700 -3.662 -13.170 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.146 -2.309 -14.190 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.104 -2.130 -11.526 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.333 -0.788 -12.629 1.00 0.00 H new ATOM 232 N GLY A 15 0.241 -4.445 -12.792 1.00 0.00 N ATOM 233 CA GLY A 15 -0.708 -5.521 -12.372 1.00 0.00 C ATOM 234 C GLY A 15 -2.016 -4.910 -11.865 1.00 0.00 C ATOM 235 O GLY A 15 -3.083 -5.459 -12.053 1.00 0.00 O ATOM 0 H GLY A 15 1.207 -4.585 -12.496 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.911 -6.184 -13.213 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.255 -6.129 -11.589 1.00 0.00 H new ATOM 239 N LEU A 16 -1.941 -3.777 -11.221 1.00 0.00 N ATOM 240 CA LEU A 16 -3.178 -3.120 -10.695 1.00 0.00 C ATOM 241 C LEU A 16 -3.667 -2.080 -11.725 1.00 0.00 C ATOM 242 O LEU A 16 -2.860 -1.528 -12.444 1.00 0.00 O ATOM 243 CB LEU A 16 -2.824 -2.419 -9.379 1.00 0.00 C ATOM 244 CG LEU A 16 -2.002 -3.366 -8.498 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.772 -2.709 -7.137 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.760 -4.686 -8.307 1.00 0.00 C ATOM 0 H LEU A 16 -1.074 -3.274 -11.034 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.965 -3.855 -10.525 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.258 -1.510 -9.580 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.734 -2.119 -8.859 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.044 -3.570 -8.977 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.188 -3.377 -6.505 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.232 -1.772 -7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.733 -2.509 -6.663 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.172 -5.356 -7.680 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.719 -4.489 -7.827 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.929 -5.152 -9.278 1.00 0.00 H new ATOM 258 N PRO A 17 -4.964 -1.824 -11.788 1.00 0.00 N ATOM 259 CA PRO A 17 -5.495 -0.836 -12.747 1.00 0.00 C ATOM 260 C PRO A 17 -4.755 0.502 -12.590 1.00 0.00 C ATOM 261 O PRO A 17 -3.797 0.611 -11.852 1.00 0.00 O ATOM 262 CB PRO A 17 -6.997 -0.705 -12.400 1.00 0.00 C ATOM 263 CG PRO A 17 -7.300 -1.713 -11.254 1.00 0.00 C ATOM 264 CD PRO A 17 -5.991 -2.471 -10.939 1.00 0.00 C ATOM 0 HA PRO A 17 -5.357 -1.140 -13.785 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.231 0.313 -12.088 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.613 -0.920 -13.273 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.661 -1.189 -10.369 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.083 -2.410 -11.554 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.735 -2.396 -9.882 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.083 -3.532 -11.170 1.00 0.00 H new ATOM 272 N LYS A 18 -5.198 1.518 -13.286 1.00 0.00 N ATOM 273 CA LYS A 18 -4.532 2.854 -13.197 1.00 0.00 C ATOM 274 C LYS A 18 -5.339 3.768 -12.274 1.00 0.00 C ATOM 275 O LYS A 18 -4.849 4.776 -11.804 1.00 0.00 O ATOM 276 CB LYS A 18 -4.470 3.479 -14.595 1.00 0.00 C ATOM 277 CG LYS A 18 -4.007 2.429 -15.609 1.00 0.00 C ATOM 278 CD LYS A 18 -2.633 1.887 -15.201 1.00 0.00 C ATOM 279 CE LYS A 18 -1.994 1.161 -16.388 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.586 2.157 -17.418 1.00 0.00 N ATOM 0 H LYS A 18 -5.999 1.479 -13.917 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.524 2.733 -12.799 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.451 3.863 -14.876 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.784 4.326 -14.595 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.730 1.614 -15.659 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.954 2.870 -16.605 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.991 2.705 -14.873 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.736 1.205 -14.357 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.127 0.590 -16.055 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.700 0.449 -16.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.823 1.759 -18.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.401 2.386 -18.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.248 3.022 -16.950 1.00 0.00 H new ATOM 294 N THR A 19 -6.576 3.424 -12.018 1.00 0.00 N ATOM 295 CA THR A 19 -7.439 4.263 -11.128 1.00 0.00 C ATOM 296 C THR A 19 -7.676 3.526 -9.809 1.00 0.00 C ATOM 297 O THR A 19 -8.046 2.370 -9.790 1.00 0.00 O ATOM 298 CB THR A 19 -8.779 4.508 -11.823 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.610 3.366 -11.663 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.540 4.764 -13.311 1.00 0.00 C ATOM 0 H THR A 19 -7.030 2.590 -12.391 1.00 0.00 H new ATOM 0 HA THR A 19 -6.948 5.215 -10.927 1.00 0.00 H new ATOM 0 HB THR A 19 -9.267 5.376 -11.380 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.470 3.522 -12.107 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.494 4.939 -13.808 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.902 5.640 -13.432 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.053 3.896 -13.756 1.00 0.00 H new ATOM 308 N SER A 20 -7.462 4.187 -8.704 1.00 0.00 N ATOM 309 CA SER A 20 -7.672 3.525 -7.387 1.00 0.00 C ATOM 310 C SER A 20 -9.072 2.904 -7.344 1.00 0.00 C ATOM 311 O SER A 20 -9.303 1.918 -6.674 1.00 0.00 O ATOM 312 CB SER A 20 -7.540 4.562 -6.268 1.00 0.00 C ATOM 313 OG SER A 20 -8.359 4.179 -5.171 1.00 0.00 O ATOM 0 H SER A 20 -7.151 5.157 -8.657 1.00 0.00 H new ATOM 0 HA SER A 20 -6.924 2.744 -7.250 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.500 4.640 -5.950 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.837 5.546 -6.632 1.00 0.00 H new ATOM 0 HG SER A 20 -8.532 4.959 -4.604 1.00 0.00 H new ATOM 319 N ALA A 21 -10.006 3.474 -8.053 1.00 0.00 N ATOM 320 CA ALA A 21 -11.386 2.914 -8.050 1.00 0.00 C ATOM 321 C ALA A 21 -11.339 1.446 -8.470 1.00 0.00 C ATOM 322 O ALA A 21 -11.900 0.585 -7.820 1.00 0.00 O ATOM 323 CB ALA A 21 -12.261 3.699 -9.030 1.00 0.00 C ATOM 0 H ALA A 21 -9.874 4.302 -8.634 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.807 2.993 -7.048 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.270 3.288 -9.026 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.295 4.746 -8.729 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.842 3.623 -10.033 1.00 0.00 H new ATOM 329 N GLY A 22 -10.673 1.155 -9.551 1.00 0.00 N ATOM 330 CA GLY A 22 -10.587 -0.257 -10.016 1.00 0.00 C ATOM 331 C GLY A 22 -9.839 -1.091 -8.975 1.00 0.00 C ATOM 332 O GLY A 22 -10.102 -2.265 -8.801 1.00 0.00 O ATOM 0 H GLY A 22 -10.184 1.834 -10.134 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.587 -0.662 -10.172 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.071 -0.305 -10.975 1.00 0.00 H new ATOM 336 N VAL A 23 -8.909 -0.496 -8.279 1.00 0.00 N ATOM 337 CA VAL A 23 -8.147 -1.258 -7.251 1.00 0.00 C ATOM 338 C VAL A 23 -9.093 -1.675 -6.126 1.00 0.00 C ATOM 339 O VAL A 23 -9.335 -2.845 -5.911 1.00 0.00 O ATOM 340 CB VAL A 23 -7.038 -0.379 -6.675 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.270 -1.165 -5.610 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.079 0.033 -7.794 1.00 0.00 C ATOM 0 H VAL A 23 -8.645 0.484 -8.378 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.707 -2.143 -7.711 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.476 0.513 -6.226 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.478 -0.540 -5.197 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.952 -1.460 -4.813 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.832 -2.056 -6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.288 0.660 -7.383 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.640 -0.858 -8.243 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.625 0.591 -8.555 1.00 0.00 H new ATOM 352 N ILE A 24 -9.631 -0.730 -5.404 1.00 0.00 N ATOM 353 CA ILE A 24 -10.559 -1.081 -4.294 1.00 0.00 C ATOM 354 C ILE A 24 -11.620 -2.052 -4.816 1.00 0.00 C ATOM 355 O ILE A 24 -11.989 -2.998 -4.150 1.00 0.00 O ATOM 356 CB ILE A 24 -11.222 0.193 -3.758 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.145 1.055 -3.076 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.307 -0.181 -2.741 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.723 2.418 -2.653 1.00 0.00 C ATOM 0 H ILE A 24 -9.468 0.268 -5.535 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.006 -1.556 -3.484 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.681 0.749 -4.575 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.755 0.533 -2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.308 1.206 -3.758 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.777 0.726 -2.361 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.059 -0.805 -3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.857 -0.730 -1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.944 3.010 -2.173 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.090 2.946 -3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.544 2.264 -1.953 1.00 0.00 H new ATOM 371 N TYR A 25 -12.101 -1.838 -6.010 1.00 0.00 N ATOM 372 CA TYR A 25 -13.121 -2.766 -6.571 1.00 0.00 C ATOM 373 C TYR A 25 -12.511 -4.165 -6.660 1.00 0.00 C ATOM 374 O TYR A 25 -13.150 -5.156 -6.371 1.00 0.00 O ATOM 375 CB TYR A 25 -13.531 -2.296 -7.969 1.00 0.00 C ATOM 376 CG TYR A 25 -14.561 -3.240 -8.538 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.929 -3.022 -8.288 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.154 -4.339 -9.320 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.892 -3.903 -8.821 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.115 -5.219 -9.852 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.484 -5.000 -9.603 1.00 0.00 C ATOM 382 OH TYR A 25 -17.426 -5.863 -10.125 1.00 0.00 O ATOM 0 H TYR A 25 -11.833 -1.064 -6.618 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.002 -2.782 -5.929 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.937 -1.286 -7.920 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.659 -2.257 -8.621 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.241 -2.180 -7.688 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.104 -4.506 -9.511 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.942 -3.736 -8.629 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.803 -6.062 -10.451 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.977 -6.565 -10.641 1.00 0.00 H new ATOM 392 N VAL A 26 -11.270 -4.243 -7.052 1.00 0.00 N ATOM 393 CA VAL A 26 -10.594 -5.565 -7.157 1.00 0.00 C ATOM 394 C VAL A 26 -10.248 -6.062 -5.750 1.00 0.00 C ATOM 395 O VAL A 26 -10.176 -7.249 -5.502 1.00 0.00 O ATOM 396 CB VAL A 26 -9.314 -5.409 -7.990 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.447 -6.665 -7.866 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.691 -5.198 -9.460 1.00 0.00 C ATOM 0 H VAL A 26 -10.692 -3.442 -7.306 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.251 -6.287 -7.642 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.752 -4.551 -7.622 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.542 -6.543 -8.461 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.176 -6.819 -6.821 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.005 -7.529 -8.227 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.785 -5.087 -10.056 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.257 -6.058 -9.818 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.300 -4.299 -9.554 1.00 0.00 H new ATOM 408 N ALA A 27 -10.041 -5.163 -4.825 1.00 0.00 N ATOM 409 CA ALA A 27 -9.710 -5.593 -3.439 1.00 0.00 C ATOM 410 C ALA A 27 -10.760 -6.598 -2.974 1.00 0.00 C ATOM 411 O ALA A 27 -10.494 -7.465 -2.167 1.00 0.00 O ATOM 412 CB ALA A 27 -9.714 -4.379 -2.508 1.00 0.00 C ATOM 0 H ALA A 27 -10.087 -4.154 -4.970 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.721 -6.052 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.471 -4.697 -1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.972 -3.657 -2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.701 -3.917 -2.517 1.00 0.00 H new ATOM 418 N LYS A 28 -11.955 -6.492 -3.488 1.00 0.00 N ATOM 419 CA LYS A 28 -13.023 -7.446 -3.088 1.00 0.00 C ATOM 420 C LYS A 28 -12.714 -8.811 -3.705 1.00 0.00 C ATOM 421 O LYS A 28 -13.006 -9.844 -3.135 1.00 0.00 O ATOM 422 CB LYS A 28 -14.385 -6.951 -3.599 1.00 0.00 C ATOM 423 CG LYS A 28 -14.642 -5.502 -3.137 1.00 0.00 C ATOM 424 CD LYS A 28 -15.204 -5.477 -1.696 1.00 0.00 C ATOM 425 CE LYS A 28 -16.739 -5.499 -1.716 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.217 -6.779 -2.311 1.00 0.00 N ATOM 0 H LYS A 28 -12.236 -5.785 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.060 -7.523 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.412 -7.002 -4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.177 -7.602 -3.230 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.714 -4.932 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.345 -5.019 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.830 -6.336 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.854 -4.584 -1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.127 -5.391 -0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -17.117 -4.655 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.231 -6.898 -2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.067 -6.761 -3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.687 -7.573 -1.898 1.00 0.00 H new ATOM 440 N LYS A 29 -12.121 -8.821 -4.869 1.00 0.00 N ATOM 441 CA LYS A 29 -11.786 -10.114 -5.528 1.00 0.00 C ATOM 442 C LYS A 29 -10.748 -10.861 -4.687 1.00 0.00 C ATOM 443 O LYS A 29 -10.337 -11.956 -5.017 1.00 0.00 O ATOM 444 CB LYS A 29 -11.217 -9.846 -6.923 1.00 0.00 C ATOM 445 CG LYS A 29 -12.298 -9.205 -7.801 1.00 0.00 C ATOM 446 CD LYS A 29 -11.760 -8.971 -9.225 1.00 0.00 C ATOM 447 CE LYS A 29 -11.917 -10.244 -10.067 1.00 0.00 C ATOM 448 NZ LYS A 29 -13.352 -10.643 -10.103 1.00 0.00 N ATOM 0 H LYS A 29 -11.854 -7.987 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.687 -10.721 -5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.351 -9.187 -6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.873 -10.778 -7.373 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.176 -9.850 -7.838 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.616 -8.258 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.298 -8.147 -9.694 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.710 -8.682 -9.182 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.551 -10.071 -11.079 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.315 -11.049 -9.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.551 -11.144 -10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.558 -11.270 -9.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.950 -9.794 -10.043 1.00 0.00 H new ATOM 462 N GLN A 30 -10.322 -10.276 -3.599 1.00 0.00 N ATOM 463 CA GLN A 30 -9.310 -10.942 -2.726 1.00 0.00 C ATOM 464 C GLN A 30 -9.517 -10.478 -1.284 1.00 0.00 C ATOM 465 O GLN A 30 -9.882 -11.250 -0.419 1.00 0.00 O ATOM 466 CB GLN A 30 -7.903 -10.559 -3.189 1.00 0.00 C ATOM 467 CG GLN A 30 -7.643 -11.147 -4.577 1.00 0.00 C ATOM 468 CD GLN A 30 -6.155 -11.021 -4.915 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.386 -11.928 -4.668 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.716 -9.927 -5.473 1.00 0.00 N ATOM 0 H GLN A 30 -10.633 -9.360 -3.275 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.425 -12.024 -2.787 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.801 -9.474 -3.217 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.162 -10.930 -2.481 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.945 -12.194 -4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.242 -10.624 -5.323 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.362 -9.165 -5.680 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.727 -9.833 -5.702 1.00 0.00 H new ATOM 479 N GLY A 31 -9.299 -9.215 -1.021 1.00 0.00 N ATOM 480 CA GLY A 31 -9.496 -8.683 0.362 1.00 0.00 C ATOM 481 C GLY A 31 -8.155 -8.612 1.097 1.00 0.00 C ATOM 482 O GLY A 31 -8.030 -9.068 2.216 1.00 0.00 O ATOM 0 H GLY A 31 -8.992 -8.526 -1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.947 -7.692 0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.186 -9.323 0.911 1.00 0.00 H new ATOM 486 N TRP A 32 -7.152 -8.036 0.488 1.00 0.00 N ATOM 487 CA TRP A 32 -5.836 -7.936 1.178 1.00 0.00 C ATOM 488 C TRP A 32 -6.046 -7.326 2.566 1.00 0.00 C ATOM 489 O TRP A 32 -6.774 -6.366 2.724 1.00 0.00 O ATOM 490 CB TRP A 32 -4.892 -7.030 0.382 1.00 0.00 C ATOM 491 CG TRP A 32 -4.871 -7.434 -1.056 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.549 -8.664 -1.517 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.127 -6.610 -2.229 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.621 -8.659 -2.899 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.967 -7.416 -3.389 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.489 -5.254 -2.400 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.159 -6.893 -4.675 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.680 -4.722 -3.694 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.516 -5.542 -4.829 1.00 0.00 C ATOM 0 H TRP A 32 -7.187 -7.634 -0.449 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.400 -8.931 1.260 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.214 -5.992 0.470 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.886 -7.088 0.797 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.279 -9.513 -0.906 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.440 -9.475 -3.484 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.620 -4.621 -1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.033 -7.524 -5.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.953 -3.684 -3.815 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.665 -5.132 -5.817 1.00 0.00 H new ATOM 510 N GLN A 33 -5.409 -7.861 3.574 1.00 0.00 N ATOM 511 CA GLN A 33 -5.575 -7.287 4.944 1.00 0.00 C ATOM 512 C GLN A 33 -5.382 -5.768 4.864 1.00 0.00 C ATOM 513 O GLN A 33 -4.293 -5.287 4.622 1.00 0.00 O ATOM 514 CB GLN A 33 -4.530 -7.901 5.910 1.00 0.00 C ATOM 515 CG GLN A 33 -3.333 -8.454 5.121 1.00 0.00 C ATOM 516 CD GLN A 33 -3.636 -9.879 4.642 1.00 0.00 C ATOM 517 OE1 GLN A 33 -4.764 -10.201 4.328 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.667 -10.752 4.574 1.00 0.00 N ATOM 0 H GLN A 33 -4.785 -8.665 3.510 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.571 -7.517 5.322 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.190 -7.144 6.617 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.989 -8.699 6.494 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.122 -7.811 4.266 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.442 -8.454 5.748 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.719 -10.483 4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.858 -11.703 4.258 1.00 0.00 H new ATOM 527 N ASN A 34 -6.435 -5.012 5.059 1.00 0.00 N ATOM 528 CA ASN A 34 -6.324 -3.521 4.990 1.00 0.00 C ATOM 529 C ASN A 34 -6.370 -2.936 6.404 1.00 0.00 C ATOM 530 O ASN A 34 -7.316 -3.136 7.139 1.00 0.00 O ATOM 531 CB ASN A 34 -7.495 -2.964 4.175 1.00 0.00 C ATOM 532 CG ASN A 34 -8.793 -3.647 4.611 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.873 -4.188 5.696 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.820 -3.645 3.806 1.00 0.00 N ATOM 0 H ASN A 34 -7.370 -5.365 5.264 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.381 -3.249 4.515 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.572 -1.886 4.320 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.323 -3.131 3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.690 -4.098 4.088 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.753 -3.191 2.895 1.00 0.00 H new ATOM 541 N ARG A 35 -5.355 -2.207 6.789 1.00 0.00 N ATOM 542 CA ARG A 35 -5.342 -1.602 8.153 1.00 0.00 C ATOM 543 C ARG A 35 -6.044 -0.242 8.106 1.00 0.00 C ATOM 544 O ARG A 35 -5.454 0.760 7.760 1.00 0.00 O ATOM 545 CB ARG A 35 -3.888 -1.419 8.614 1.00 0.00 C ATOM 546 CG ARG A 35 -3.838 -0.641 9.939 1.00 0.00 C ATOM 547 CD ARG A 35 -4.737 -1.315 10.982 1.00 0.00 C ATOM 548 NE ARG A 35 -4.302 -0.905 12.348 1.00 0.00 N ATOM 549 CZ ARG A 35 -5.086 -1.111 13.371 1.00 0.00 C ATOM 550 NH1 ARG A 35 -6.249 -1.675 13.200 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.704 -0.751 14.567 1.00 0.00 N ATOM 0 H ARG A 35 -4.535 -2.005 6.217 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.862 -2.256 8.853 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.414 -2.393 8.739 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.322 -0.885 7.850 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.812 -0.598 10.305 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.163 0.387 9.778 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.777 -1.032 10.819 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.682 -2.399 10.880 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.392 -0.464 12.483 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.547 -1.956 12.266 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.861 -1.835 14.000 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.794 -0.310 14.700 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.315 -0.911 15.367 1.00 0.00 H new ATOM 723 N GLU A 47 -5.980 1.244 4.220 1.00 0.00 N ATOM 724 CA GLU A 47 -4.563 0.956 3.835 1.00 0.00 C ATOM 725 C GLU A 47 -4.473 -0.474 3.301 1.00 0.00 C ATOM 726 O GLU A 47 -5.419 -1.230 3.380 1.00 0.00 O ATOM 727 CB GLU A 47 -3.668 1.085 5.071 1.00 0.00 C ATOM 728 CG GLU A 47 -3.741 2.515 5.607 1.00 0.00 C ATOM 729 CD GLU A 47 -2.682 2.706 6.695 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.534 2.921 6.347 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.040 2.634 7.860 1.00 0.00 O ATOM 0 HA GLU A 47 -4.238 1.661 3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.987 0.381 5.839 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.639 0.833 4.816 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.579 3.227 4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.734 2.713 6.012 1.00 0.00 H new ATOM 738 N TYR A 48 -3.342 -0.853 2.759 1.00 0.00 N ATOM 739 CA TYR A 48 -3.176 -2.243 2.224 1.00 0.00 C ATOM 740 C TYR A 48 -1.812 -2.790 2.657 1.00 0.00 C ATOM 741 O TYR A 48 -0.811 -2.110 2.578 1.00 0.00 O ATOM 742 CB TYR A 48 -3.259 -2.215 0.697 1.00 0.00 C ATOM 743 CG TYR A 48 -4.680 -1.909 0.280 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.704 -2.836 0.553 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.980 -0.701 -0.378 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.028 -2.556 0.168 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.305 -0.421 -0.763 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.329 -1.348 -0.490 1.00 0.00 C ATOM 749 OH TYR A 48 -8.627 -1.073 -0.869 1.00 0.00 O ATOM 0 H TYR A 48 -2.520 -0.256 2.663 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.966 -2.884 2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.580 -1.461 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.946 -3.175 0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.473 -3.762 1.058 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.195 0.010 -0.587 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.813 -3.267 0.377 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.536 0.505 -1.268 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.984 -0.350 -0.312 1.00 0.00 H new ATOM 759 N ASN A 49 -1.759 -4.012 3.115 1.00 0.00 N ATOM 760 CA ASN A 49 -0.450 -4.584 3.547 1.00 0.00 C ATOM 761 C ASN A 49 0.367 -4.980 2.314 1.00 0.00 C ATOM 762 O ASN A 49 -0.040 -5.809 1.525 1.00 0.00 O ATOM 763 CB ASN A 49 -0.691 -5.816 4.423 1.00 0.00 C ATOM 764 CG ASN A 49 0.649 -6.465 4.771 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.694 -5.952 4.423 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.665 -7.579 5.450 1.00 0.00 N ATOM 0 H ASN A 49 -2.560 -4.636 3.209 1.00 0.00 H new ATOM 0 HA ASN A 49 0.100 -3.838 4.120 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.216 -5.530 5.334 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.327 -6.529 3.899 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.554 -8.018 5.688 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.212 -8.011 5.743 1.00 0.00 H new ATOM 773 N ALA A 50 1.516 -4.384 2.140 1.00 0.00 N ATOM 774 CA ALA A 50 2.363 -4.710 0.956 1.00 0.00 C ATOM 775 C ALA A 50 2.651 -6.213 0.904 1.00 0.00 C ATOM 776 O ALA A 50 2.838 -6.779 -0.154 1.00 0.00 O ATOM 777 CB ALA A 50 3.684 -3.943 1.049 1.00 0.00 C ATOM 0 H ALA A 50 1.906 -3.683 2.769 1.00 0.00 H new ATOM 0 HA ALA A 50 1.829 -4.421 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.304 -4.180 0.185 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.482 -2.872 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.208 -4.230 1.961 1.00 0.00 H new ATOM 783 N ASN A 51 2.694 -6.864 2.034 1.00 0.00 N ATOM 784 CA ASN A 51 2.978 -8.327 2.034 1.00 0.00 C ATOM 785 C ASN A 51 1.789 -9.080 1.435 1.00 0.00 C ATOM 786 O ASN A 51 1.916 -10.200 0.979 1.00 0.00 O ATOM 787 CB ASN A 51 3.209 -8.801 3.471 1.00 0.00 C ATOM 788 CG ASN A 51 4.302 -7.951 4.121 1.00 0.00 C ATOM 789 OD1 ASN A 51 5.168 -7.434 3.444 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.299 -7.784 5.415 1.00 0.00 N ATOM 0 H ASN A 51 2.545 -6.448 2.954 1.00 0.00 H new ATOM 0 HA ASN A 51 3.869 -8.523 1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.285 -8.723 4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.500 -9.852 3.476 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.024 -7.219 5.858 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.572 -8.218 5.984 1.00 0.00 H new ATOM 797 N SER A 52 0.633 -8.476 1.438 1.00 0.00 N ATOM 798 CA SER A 52 -0.574 -9.151 0.876 1.00 0.00 C ATOM 799 C SER A 52 -0.740 -8.792 -0.604 1.00 0.00 C ATOM 800 O SER A 52 -1.488 -9.426 -1.322 1.00 0.00 O ATOM 801 CB SER A 52 -1.802 -8.690 1.654 1.00 0.00 C ATOM 802 OG SER A 52 -1.731 -9.198 2.978 1.00 0.00 O ATOM 0 H SER A 52 0.470 -7.539 1.807 1.00 0.00 H new ATOM 0 HA SER A 52 -0.459 -10.231 0.963 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.849 -7.601 1.671 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.711 -9.041 1.165 1.00 0.00 H new ATOM 0 HG SER A 52 -1.127 -8.639 3.511 1.00 0.00 H new ATOM 808 N LEU A 53 -0.060 -7.778 -1.069 1.00 0.00 N ATOM 809 CA LEU A 53 -0.197 -7.389 -2.505 1.00 0.00 C ATOM 810 C LEU A 53 0.422 -8.490 -3.394 1.00 0.00 C ATOM 811 O LEU A 53 1.354 -9.143 -2.972 1.00 0.00 O ATOM 812 CB LEU A 53 0.554 -6.071 -2.749 1.00 0.00 C ATOM 813 CG LEU A 53 -0.180 -4.883 -2.103 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.631 -3.606 -2.357 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.592 -4.716 -2.706 1.00 0.00 C ATOM 0 H LEU A 53 0.581 -7.204 -0.521 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.252 -7.265 -2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.562 -6.144 -2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.655 -5.900 -3.821 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.280 -5.068 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.122 -2.755 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.623 -3.711 -1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.726 -3.443 -3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.092 -3.870 -2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.511 -4.537 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.171 -5.623 -2.532 1.00 0.00 H new ATOM 827 N PRO A 54 -0.086 -8.666 -4.606 1.00 0.00 N ATOM 828 CA PRO A 54 0.467 -9.683 -5.523 1.00 0.00 C ATOM 829 C PRO A 54 1.943 -9.372 -5.808 1.00 0.00 C ATOM 830 O PRO A 54 2.364 -8.233 -5.776 1.00 0.00 O ATOM 831 CB PRO A 54 -0.389 -9.574 -6.809 1.00 0.00 C ATOM 832 CG PRO A 54 -1.353 -8.367 -6.623 1.00 0.00 C ATOM 833 CD PRO A 54 -1.224 -7.894 -5.159 1.00 0.00 C ATOM 0 HA PRO A 54 0.431 -10.691 -5.109 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.247 -9.427 -7.682 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.951 -10.493 -6.975 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.096 -7.561 -7.311 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.380 -8.659 -6.843 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -1.037 -6.822 -5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.140 -8.086 -4.600 1.00 0.00 H new ATOM 841 N VAL A 55 2.729 -10.375 -6.088 1.00 0.00 N ATOM 842 CA VAL A 55 4.172 -10.139 -6.374 1.00 0.00 C ATOM 843 C VAL A 55 4.322 -9.085 -7.475 1.00 0.00 C ATOM 844 O VAL A 55 5.209 -8.254 -7.434 1.00 0.00 O ATOM 845 CB VAL A 55 4.816 -11.446 -6.837 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.329 -11.259 -6.953 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.515 -12.550 -5.822 1.00 0.00 C ATOM 0 H VAL A 55 2.433 -11.350 -6.131 1.00 0.00 H new ATOM 0 HA VAL A 55 4.663 -9.784 -5.468 1.00 0.00 H new ATOM 0 HB VAL A 55 4.410 -11.725 -7.809 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.787 -12.192 -7.283 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.544 -10.473 -7.677 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.737 -10.979 -5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.974 -13.482 -6.152 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.920 -12.270 -4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.436 -12.685 -5.741 1.00 0.00 H new ATOM 857 N GLU A 56 3.471 -9.114 -8.463 1.00 0.00 N ATOM 858 CA GLU A 56 3.574 -8.118 -9.567 1.00 0.00 C ATOM 859 C GLU A 56 3.446 -6.702 -9.003 1.00 0.00 C ATOM 860 O GLU A 56 4.106 -5.785 -9.449 1.00 0.00 O ATOM 861 CB GLU A 56 2.456 -8.361 -10.583 1.00 0.00 C ATOM 862 CG GLU A 56 2.557 -9.790 -11.121 1.00 0.00 C ATOM 863 CD GLU A 56 3.745 -9.893 -12.079 1.00 0.00 C ATOM 864 OE1 GLU A 56 3.908 -8.998 -12.891 1.00 0.00 O ATOM 865 OE2 GLU A 56 4.474 -10.868 -11.983 1.00 0.00 O ATOM 0 H GLU A 56 2.708 -9.785 -8.554 1.00 0.00 H new ATOM 0 HA GLU A 56 4.542 -8.226 -10.055 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.484 -8.205 -10.115 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.533 -7.646 -11.402 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.679 -10.492 -10.296 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.636 -10.061 -11.637 1.00 0.00 H new ATOM 872 N ALA A 57 2.600 -6.514 -8.029 1.00 0.00 N ATOM 873 CA ALA A 57 2.430 -5.154 -7.443 1.00 0.00 C ATOM 874 C ALA A 57 3.566 -4.875 -6.457 1.00 0.00 C ATOM 875 O ALA A 57 4.039 -3.762 -6.343 1.00 0.00 O ATOM 876 CB ALA A 57 1.086 -5.077 -6.716 1.00 0.00 C ATOM 0 H ALA A 57 2.019 -7.242 -7.613 1.00 0.00 H new ATOM 0 HA ALA A 57 2.454 -4.410 -8.239 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.961 -4.083 -6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.279 -5.272 -7.422 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.060 -5.821 -5.920 1.00 0.00 H new ATOM 882 N LYS A 58 4.012 -5.875 -5.747 1.00 0.00 N ATOM 883 CA LYS A 58 5.121 -5.657 -4.777 1.00 0.00 C ATOM 884 C LYS A 58 6.359 -5.170 -5.529 1.00 0.00 C ATOM 885 O LYS A 58 6.838 -4.074 -5.314 1.00 0.00 O ATOM 886 CB LYS A 58 5.446 -6.969 -4.060 1.00 0.00 C ATOM 887 CG LYS A 58 4.270 -7.378 -3.160 1.00 0.00 C ATOM 888 CD LYS A 58 4.742 -8.401 -2.115 1.00 0.00 C ATOM 889 CE LYS A 58 5.711 -7.748 -1.108 1.00 0.00 C ATOM 890 NZ LYS A 58 7.115 -8.018 -1.528 1.00 0.00 N ATOM 0 H LYS A 58 3.658 -6.830 -5.797 1.00 0.00 H new ATOM 0 HA LYS A 58 4.818 -4.911 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.646 -7.753 -4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.350 -6.853 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.859 -6.500 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.470 -7.805 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.882 -8.810 -1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.236 -9.235 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.534 -6.674 -1.060 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.536 -8.145 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.587 -8.601 -0.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.114 -8.524 -2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.625 -7.118 -1.634 1.00 0.00 H new ATOM 904 N ALA A 59 6.881 -5.974 -6.416 1.00 0.00 N ATOM 905 CA ALA A 59 8.086 -5.555 -7.185 1.00 0.00 C ATOM 906 C ALA A 59 7.858 -4.155 -7.759 1.00 0.00 C ATOM 907 O ALA A 59 8.727 -3.307 -7.717 1.00 0.00 O ATOM 908 CB ALA A 59 8.330 -6.543 -8.328 1.00 0.00 C ATOM 0 H ALA A 59 6.524 -6.903 -6.641 1.00 0.00 H new ATOM 0 HA ALA A 59 8.954 -5.542 -6.526 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.212 -6.237 -8.891 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.489 -7.541 -7.919 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.463 -6.556 -8.989 1.00 0.00 H new ATOM 914 N ALA A 60 6.695 -3.909 -8.295 1.00 0.00 N ATOM 915 CA ALA A 60 6.411 -2.565 -8.869 1.00 0.00 C ATOM 916 C ALA A 60 6.357 -1.529 -7.744 1.00 0.00 C ATOM 917 O ALA A 60 6.731 -0.387 -7.920 1.00 0.00 O ATOM 918 CB ALA A 60 5.068 -2.594 -9.602 1.00 0.00 C ATOM 0 H ALA A 60 5.930 -4.580 -8.360 1.00 0.00 H new ATOM 0 HA ALA A 60 7.201 -2.297 -9.571 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.861 -1.610 -10.022 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.108 -3.330 -10.405 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.277 -2.863 -8.902 1.00 0.00 H new ATOM 924 N LEU A 61 5.896 -1.918 -6.587 1.00 0.00 N ATOM 925 CA LEU A 61 5.823 -0.951 -5.456 1.00 0.00 C ATOM 926 C LEU A 61 7.237 -0.477 -5.118 1.00 0.00 C ATOM 927 O LEU A 61 7.480 0.698 -4.932 1.00 0.00 O ATOM 928 CB LEU A 61 5.195 -1.633 -4.232 1.00 0.00 C ATOM 929 CG LEU A 61 4.922 -0.596 -3.124 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.601 0.138 -3.390 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.828 -1.307 -1.769 1.00 0.00 C ATOM 0 H LEU A 61 5.568 -2.861 -6.376 1.00 0.00 H new ATOM 0 HA LEU A 61 5.207 -0.097 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.265 -2.124 -4.518 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.862 -2.409 -3.857 1.00 0.00 H new ATOM 0 HG LEU A 61 5.739 0.125 -3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.424 0.866 -2.599 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.657 0.652 -4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.783 -0.582 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.635 -0.574 -0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.015 -2.033 -1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.767 -1.821 -1.562 1.00 0.00 H new