USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 27 GLN : amide:sc= 0.664 K(o=1.7,f=-4.3) USER MOD Set 1.2: A 28 GLN : amide:sc= 1.05 K(o=1.7,f=-4.3!) USER MOD Set 2.1: A 11 ASN : amide:sc= 0.521 K(o=1.5,f=-12!) USER MOD Set 2.2: A 19 LYS NZ :NH3+ -130:sc= 0.942 (180deg=-0.922) USER MOD Single : A 1 CYS N :NH3+ -134:sc= 0.365 (180deg=-3.67!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -0.118 (180deg=-0.795) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.0244 F(o=-0.78,f=-0.024) USER MOD Single : A 10 LYS NZ :NH3+ 145:sc= -1.63! (180deg=-4.83!) USER MOD Single : A 18 MET CE :methyl 154:sc= -3.74! (180deg=-5.85!) USER MOD Single : A 22 TYR OH : rot -140:sc= -1.58! USER MOD Single : A 25 TYR OH : rot 77:sc= 1.12 USER MOD Single : A 26 ASN : amide:sc= -0.339 X(o=-0.34,f=-0.43) USER MOD Single : A 30 SER OG : rot 37:sc= 0.0746 USER MOD Single : A 32 GLN : amide:sc= -0.0417 X(o=-0.042,f=-0.042) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 34 THR OG1 : rot 63:sc= 0.0514 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.864 USER MOD Single : A 40 LYS NZ :NH3+ 132:sc= 0.424! (180deg=-3.43!) USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= 0.628 (180deg=-0.752!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.379 0.090 0.325 1.00 0.00 N ATOM 2 CA CYS A 1 1.724 -0.295 -1.067 1.00 0.00 C ATOM 3 C CYS A 1 0.547 -0.565 -2.016 1.00 0.00 C ATOM 4 O CYS A 1 0.036 -1.666 -2.081 1.00 0.00 O ATOM 5 CB CYS A 1 2.607 -1.537 -1.110 1.00 0.00 C ATOM 6 SG CYS A 1 4.379 -1.212 -1.256 1.00 0.00 S ATOM 0 H1 CYS A 1 1.957 0.905 0.613 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.372 0.345 0.375 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.566 -0.710 0.963 1.00 0.00 H new ATOM 0 HA CYS A 1 2.237 0.599 -1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.433 -2.119 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.296 -2.156 -1.952 1.00 0.00 H new ATOM 13 N ALA A 2 0.142 0.442 -2.726 1.00 0.00 N ATOM 14 CA ALA A 2 -0.977 0.330 -3.700 1.00 0.00 C ATOM 15 C ALA A 2 -0.250 0.727 -4.991 1.00 0.00 C ATOM 16 O ALA A 2 0.907 1.114 -4.953 1.00 0.00 O ATOM 17 CB ALA A 2 -2.109 1.347 -3.398 1.00 0.00 C ATOM 0 H ALA A 2 0.554 1.373 -2.671 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.466 -0.644 -3.708 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.907 1.232 -4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.506 1.164 -2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.711 2.360 -3.450 1.00 0.00 H new ATOM 23 N LYS A 3 -0.907 0.631 -6.109 1.00 0.00 N ATOM 24 CA LYS A 3 -0.245 1.010 -7.393 1.00 0.00 C ATOM 25 C LYS A 3 -1.240 1.909 -8.123 1.00 0.00 C ATOM 26 O LYS A 3 -2.400 1.971 -7.753 1.00 0.00 O ATOM 27 CB LYS A 3 0.094 -0.293 -8.203 1.00 0.00 C ATOM 28 CG LYS A 3 1.239 -1.062 -7.454 1.00 0.00 C ATOM 29 CD LYS A 3 1.646 -2.402 -8.163 1.00 0.00 C ATOM 30 CE LYS A 3 2.530 -2.190 -9.434 1.00 0.00 C ATOM 31 NZ LYS A 3 2.788 -3.503 -10.126 1.00 0.00 N ATOM 0 H LYS A 3 -1.871 0.308 -6.194 1.00 0.00 H new ATOM 0 HA LYS A 3 0.697 1.539 -7.250 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.790 -0.924 -8.293 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.408 -0.039 -9.215 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.114 -0.417 -7.380 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.917 -1.280 -6.436 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.187 -3.029 -7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.743 -2.944 -8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.033 -1.503 -10.119 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.477 -1.729 -9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.377 -3.342 -10.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.282 -4.147 -9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.883 -3.928 -10.413 1.00 0.00 H new ATOM 45 N LYS A 4 -0.767 2.587 -9.139 1.00 0.00 N ATOM 46 CA LYS A 4 -1.677 3.492 -9.899 1.00 0.00 C ATOM 47 C LYS A 4 -2.952 2.693 -10.338 1.00 0.00 C ATOM 48 O LYS A 4 -2.936 1.478 -10.311 1.00 0.00 O ATOM 49 CB LYS A 4 -0.927 4.043 -11.140 1.00 0.00 C ATOM 50 CG LYS A 4 -0.581 2.967 -12.189 1.00 0.00 C ATOM 51 CD LYS A 4 0.318 3.640 -13.266 1.00 0.00 C ATOM 52 CE LYS A 4 0.533 2.681 -14.437 1.00 0.00 C ATOM 53 NZ LYS A 4 -0.788 2.394 -15.074 1.00 0.00 N ATOM 0 H LYS A 4 0.197 2.553 -9.470 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.985 4.329 -9.272 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.540 4.812 -11.611 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.007 4.526 -10.812 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.061 2.130 -11.723 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.488 2.566 -12.642 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.149 4.560 -13.619 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.278 3.916 -12.830 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.215 3.121 -15.165 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.992 1.756 -14.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.642 2.119 -16.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.257 1.618 -14.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.385 3.245 -15.034 1.00 0.00 H new ATOM 67 N ARG A 5 -4.021 3.334 -10.742 1.00 0.00 N ATOM 68 CA ARG A 5 -5.287 2.624 -11.181 1.00 0.00 C ATOM 69 C ARG A 5 -6.075 2.162 -9.933 1.00 0.00 C ATOM 70 O ARG A 5 -7.272 2.352 -9.863 1.00 0.00 O ATOM 71 CB ARG A 5 -4.942 1.373 -12.093 1.00 0.00 C ATOM 72 CG ARG A 5 -6.142 0.971 -13.005 1.00 0.00 C ATOM 73 CD ARG A 5 -5.710 -0.200 -13.943 1.00 0.00 C ATOM 74 NE ARG A 5 -6.759 -0.403 -15.004 1.00 0.00 N ATOM 75 CZ ARG A 5 -7.300 -1.571 -15.190 1.00 0.00 C ATOM 76 NH1 ARG A 5 -8.325 -1.894 -14.460 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.786 -2.346 -16.096 1.00 0.00 N ATOM 0 H ARG A 5 -4.080 4.351 -10.791 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.894 3.316 -11.764 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.076 1.603 -12.713 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.667 0.528 -11.462 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.992 0.668 -12.394 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.465 1.827 -13.598 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.749 0.025 -14.405 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.580 -1.115 -13.365 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.049 0.385 -15.584 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.683 -1.239 -13.765 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.772 -2.803 -14.582 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.981 -2.033 -16.638 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.187 -3.268 -16.266 1.00 0.00 H new ATOM 91 N ASN A 6 -5.407 1.565 -8.978 1.00 0.00 N ATOM 92 CA ASN A 6 -6.081 1.080 -7.718 1.00 0.00 C ATOM 93 C ASN A 6 -5.338 1.760 -6.586 1.00 0.00 C ATOM 94 O ASN A 6 -4.509 1.195 -5.898 1.00 0.00 O ATOM 95 CB ASN A 6 -5.963 -0.454 -7.634 1.00 0.00 C ATOM 96 CG ASN A 6 -6.786 -1.136 -8.743 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.587 -0.464 -9.522 1.00 0.00 O flip ATOM 98 ND2 ASN A 6 -6.720 -2.331 -8.935 1.00 0.00 N flip ATOM 0 H ASN A 6 -4.403 1.387 -9.013 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.144 1.316 -7.683 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.917 -0.746 -7.722 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.309 -0.795 -6.658 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.110 -2.908 -8.356 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.275 -2.760 -9.676 1.00 0.00 H new ATOM 105 N TRP A 7 -5.718 2.999 -6.496 1.00 0.00 N ATOM 106 CA TRP A 7 -5.169 3.922 -5.498 1.00 0.00 C ATOM 107 C TRP A 7 -5.268 3.565 -4.019 1.00 0.00 C ATOM 108 O TRP A 7 -5.773 2.544 -3.599 1.00 0.00 O ATOM 109 CB TRP A 7 -5.824 5.290 -5.748 1.00 0.00 C ATOM 110 CG TRP A 7 -7.283 5.504 -5.348 1.00 0.00 C ATOM 111 CD1 TRP A 7 -7.837 5.320 -4.108 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.295 6.015 -6.127 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.086 5.689 -4.072 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.386 6.107 -5.270 1.00 0.00 C ATOM 115 CE3 TRP A 7 -8.440 6.421 -7.454 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -10.595 6.596 -5.729 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -9.655 6.913 -7.916 1.00 0.00 C ATOM 118 CH2 TRP A 7 -10.737 7.001 -7.051 1.00 0.00 C ATOM 0 H TRP A 7 -6.419 3.418 -7.107 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.091 3.889 -5.656 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.228 6.039 -5.226 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.742 5.503 -6.814 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.302 4.917 -3.261 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.708 5.657 -3.264 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.600 6.352 -8.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.436 6.664 -5.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.757 7.226 -8.945 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -11.684 7.382 -7.403 1.00 0.00 H new ATOM 129 N CYS A 8 -4.746 4.528 -3.317 1.00 0.00 N ATOM 130 CA CYS A 8 -4.648 4.545 -1.834 1.00 0.00 C ATOM 131 C CYS A 8 -5.704 5.444 -1.160 1.00 0.00 C ATOM 132 O CYS A 8 -6.295 5.117 -0.147 1.00 0.00 O ATOM 133 CB CYS A 8 -3.218 5.017 -1.546 1.00 0.00 C ATOM 134 SG CYS A 8 -2.379 5.867 -2.912 1.00 0.00 S ATOM 0 H CYS A 8 -4.355 5.365 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.852 3.559 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.242 5.687 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.620 4.152 -1.259 1.00 0.00 H new ATOM 139 N GLY A 9 -5.904 6.579 -1.760 1.00 0.00 N ATOM 140 CA GLY A 9 -6.881 7.578 -1.239 1.00 0.00 C ATOM 141 C GLY A 9 -5.935 8.755 -1.057 1.00 0.00 C ATOM 142 O GLY A 9 -6.138 9.825 -1.593 1.00 0.00 O ATOM 0 H GLY A 9 -5.421 6.866 -2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.686 7.788 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.348 7.264 -0.306 1.00 0.00 H new ATOM 146 N LYS A 10 -4.911 8.514 -0.283 1.00 0.00 N ATOM 147 CA LYS A 10 -3.877 9.528 -0.008 1.00 0.00 C ATOM 148 C LYS A 10 -2.665 8.621 0.100 1.00 0.00 C ATOM 149 O LYS A 10 -2.806 7.465 0.440 1.00 0.00 O ATOM 150 CB LYS A 10 -4.175 10.287 1.329 1.00 0.00 C ATOM 151 CG LYS A 10 -3.628 9.544 2.583 1.00 0.00 C ATOM 152 CD LYS A 10 -3.889 10.358 3.854 1.00 0.00 C ATOM 153 CE LYS A 10 -5.390 10.293 4.226 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.571 9.562 5.517 1.00 0.00 N ATOM 0 H LYS A 10 -4.752 7.620 0.182 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.784 10.326 -0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.734 11.283 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.252 10.420 1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.103 8.566 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.558 9.370 2.470 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.286 9.970 4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.589 11.394 3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.795 11.301 4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.947 9.791 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.358 9.985 6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.782 8.562 5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.699 9.629 6.079 1.00 0.00 H new ATOM 168 N ASN A 11 -1.524 9.163 -0.181 1.00 0.00 N ATOM 169 CA ASN A 11 -0.248 8.386 -0.118 1.00 0.00 C ATOM 170 C ASN A 11 -0.147 7.259 0.940 1.00 0.00 C ATOM 171 O ASN A 11 0.580 6.313 0.722 1.00 0.00 O ATOM 172 CB ASN A 11 0.913 9.400 0.087 1.00 0.00 C ATOM 173 CG ASN A 11 0.485 10.499 1.058 1.00 0.00 C ATOM 174 OD1 ASN A 11 -0.331 11.344 0.729 1.00 0.00 O ATOM 175 ND2 ASN A 11 0.987 10.537 2.251 1.00 0.00 N ATOM 0 H ASN A 11 -1.410 10.137 -0.460 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.197 7.843 -1.062 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.792 8.885 0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.196 9.839 -0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.699 11.267 2.902 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.670 9.837 2.539 1.00 0.00 H new ATOM 182 N GLU A 12 -0.858 7.376 2.038 1.00 0.00 N ATOM 183 CA GLU A 12 -0.813 6.330 3.128 1.00 0.00 C ATOM 184 C GLU A 12 -0.321 4.914 2.777 1.00 0.00 C ATOM 185 O GLU A 12 0.797 4.567 3.106 1.00 0.00 O ATOM 186 CB GLU A 12 -2.226 6.231 3.757 1.00 0.00 C ATOM 187 CG GLU A 12 -2.357 7.383 4.783 1.00 0.00 C ATOM 188 CD GLU A 12 -3.754 7.470 5.402 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.725 7.278 4.694 1.00 0.00 O ATOM 190 OE2 GLU A 12 -3.824 7.768 6.580 1.00 0.00 O ATOM 0 H GLU A 12 -1.479 8.162 2.233 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.039 6.693 3.804 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.995 6.312 2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.363 5.266 4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.622 7.243 5.575 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.122 8.328 4.293 1.00 0.00 H new ATOM 197 N ASP A 13 -1.141 4.136 2.119 1.00 0.00 N ATOM 198 CA ASP A 13 -0.716 2.744 1.756 1.00 0.00 C ATOM 199 C ASP A 13 -0.280 2.608 0.303 1.00 0.00 C ATOM 200 O ASP A 13 -0.503 1.586 -0.327 1.00 0.00 O ATOM 201 CB ASP A 13 -1.889 1.771 2.033 1.00 0.00 C ATOM 202 CG ASP A 13 -2.027 1.572 3.538 1.00 0.00 C ATOM 203 OD1 ASP A 13 -1.217 0.818 4.054 1.00 0.00 O ATOM 204 OD2 ASP A 13 -2.929 2.198 4.067 1.00 0.00 O ATOM 0 H ASP A 13 -2.080 4.398 1.818 1.00 0.00 H new ATOM 0 HA ASP A 13 0.152 2.502 2.369 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.815 2.171 1.620 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.708 0.815 1.542 1.00 0.00 H new ATOM 209 N CYS A 14 0.353 3.623 -0.219 1.00 0.00 N ATOM 210 CA CYS A 14 0.794 3.502 -1.639 1.00 0.00 C ATOM 211 C CYS A 14 2.107 2.734 -1.579 1.00 0.00 C ATOM 212 O CYS A 14 2.640 2.459 -0.516 1.00 0.00 O ATOM 213 CB CYS A 14 1.012 4.897 -2.260 1.00 0.00 C ATOM 214 SG CYS A 14 1.277 4.844 -4.052 1.00 0.00 S ATOM 0 H CYS A 14 0.578 4.499 0.253 1.00 0.00 H new ATOM 0 HA CYS A 14 0.051 2.997 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.146 5.523 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.872 5.369 -1.785 1.00 0.00 H new ATOM 219 N CYS A 15 2.575 2.362 -2.737 1.00 0.00 N ATOM 220 CA CYS A 15 3.851 1.606 -2.862 1.00 0.00 C ATOM 221 C CYS A 15 4.835 2.529 -3.545 1.00 0.00 C ATOM 222 O CYS A 15 4.879 2.611 -4.756 1.00 0.00 O ATOM 223 CB CYS A 15 3.614 0.344 -3.704 1.00 0.00 C ATOM 224 SG CYS A 15 4.611 -1.104 -3.264 1.00 0.00 S ATOM 0 H CYS A 15 2.113 2.556 -3.625 1.00 0.00 H new ATOM 0 HA CYS A 15 4.234 1.292 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.561 0.072 -3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.805 0.588 -4.749 1.00 0.00 H new ATOM 229 N CYS A 16 5.573 3.221 -2.727 1.00 0.00 N ATOM 230 CA CYS A 16 6.591 4.166 -3.262 1.00 0.00 C ATOM 231 C CYS A 16 7.402 3.615 -4.456 1.00 0.00 C ATOM 232 O CYS A 16 7.536 2.424 -4.637 1.00 0.00 O ATOM 233 CB CYS A 16 7.547 4.565 -2.129 1.00 0.00 C ATOM 234 SG CYS A 16 8.235 3.338 -0.993 1.00 0.00 S ATOM 0 H CYS A 16 5.516 3.174 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 16 6.045 5.028 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.391 5.075 -2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.025 5.302 -1.519 1.00 0.00 H new ATOM 239 N PRO A 17 7.943 4.506 -5.246 1.00 0.00 N ATOM 240 CA PRO A 17 7.993 5.977 -5.063 1.00 0.00 C ATOM 241 C PRO A 17 7.022 6.787 -5.882 1.00 0.00 C ATOM 242 O PRO A 17 7.335 7.392 -6.887 1.00 0.00 O ATOM 243 CB PRO A 17 9.423 6.251 -5.343 1.00 0.00 C ATOM 244 CG PRO A 17 9.629 5.417 -6.655 1.00 0.00 C ATOM 245 CD PRO A 17 8.668 4.202 -6.508 1.00 0.00 C ATOM 0 HA PRO A 17 7.662 6.289 -4.072 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.619 7.313 -5.493 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.074 5.918 -4.535 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.389 6.006 -7.540 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.664 5.092 -6.759 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.988 4.120 -7.356 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.213 3.260 -6.444 1.00 0.00 H new ATOM 253 N MET A 18 5.837 6.755 -5.367 1.00 0.00 N ATOM 254 CA MET A 18 4.667 7.432 -5.923 1.00 0.00 C ATOM 255 C MET A 18 3.952 8.053 -4.760 1.00 0.00 C ATOM 256 O MET A 18 4.153 7.694 -3.616 1.00 0.00 O ATOM 257 CB MET A 18 3.821 6.415 -6.525 1.00 0.00 C ATOM 258 CG MET A 18 4.487 5.747 -7.724 1.00 0.00 C ATOM 259 SD MET A 18 4.571 3.942 -7.717 1.00 0.00 S ATOM 260 CE MET A 18 2.990 3.707 -6.872 1.00 0.00 C ATOM 0 H MET A 18 5.628 6.240 -4.512 1.00 0.00 H new ATOM 0 HA MET A 18 4.926 8.184 -6.668 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.578 5.659 -5.779 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.880 6.867 -6.839 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.955 6.058 -8.623 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.503 6.133 -7.805 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.578 2.733 -7.136 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.143 3.757 -5.794 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.295 4.490 -7.176 1.00 0.00 H new ATOM 270 N LYS A 19 3.123 8.967 -5.137 1.00 0.00 N ATOM 271 CA LYS A 19 2.313 9.690 -4.118 1.00 0.00 C ATOM 272 C LYS A 19 0.875 9.571 -4.641 1.00 0.00 C ATOM 273 O LYS A 19 0.694 9.587 -5.846 1.00 0.00 O ATOM 274 CB LYS A 19 2.826 11.136 -4.097 1.00 0.00 C ATOM 275 CG LYS A 19 2.476 11.931 -2.802 1.00 0.00 C ATOM 276 CD LYS A 19 0.972 12.167 -2.672 1.00 0.00 C ATOM 277 CE LYS A 19 0.679 13.053 -1.458 1.00 0.00 C ATOM 278 NZ LYS A 19 -0.797 13.054 -1.247 1.00 0.00 N ATOM 0 H LYS A 19 2.965 9.251 -6.104 1.00 0.00 H new ATOM 0 HA LYS A 19 2.372 9.308 -3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.909 11.125 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.414 11.666 -4.956 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.835 11.383 -1.931 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.995 12.889 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.591 12.640 -3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.454 11.213 -2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.192 12.674 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.042 14.067 -1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.134 14.034 -1.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.264 12.604 -2.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.024 12.526 -0.381 1.00 0.00 H new ATOM 292 N CYS A 20 -0.120 9.454 -3.799 1.00 0.00 N ATOM 293 CA CYS A 20 -1.496 9.356 -4.369 1.00 0.00 C ATOM 294 C CYS A 20 -1.703 10.820 -4.864 1.00 0.00 C ATOM 295 O CYS A 20 -1.548 11.742 -4.075 1.00 0.00 O ATOM 296 CB CYS A 20 -2.438 8.904 -3.205 1.00 0.00 C ATOM 297 SG CYS A 20 -3.491 7.455 -3.477 1.00 0.00 S ATOM 0 H CYS A 20 -0.047 9.423 -2.782 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.682 8.644 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.818 8.707 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.085 9.744 -2.953 1.00 0.00 H new ATOM 302 N ILE A 21 -2.030 10.939 -6.129 1.00 0.00 N ATOM 303 CA ILE A 21 -2.263 12.261 -6.819 1.00 0.00 C ATOM 304 C ILE A 21 -3.714 12.684 -6.748 1.00 0.00 C ATOM 305 O ILE A 21 -4.545 11.916 -6.314 1.00 0.00 O ATOM 306 CB ILE A 21 -1.862 12.135 -8.314 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.447 11.701 -8.500 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.078 13.389 -9.184 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.625 12.590 -7.890 1.00 0.00 C ATOM 0 H ILE A 21 -2.152 10.135 -6.745 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.658 13.012 -6.311 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.558 11.371 -8.660 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.340 10.701 -8.080 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.254 11.620 -9.570 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.763 13.181 -10.206 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.134 13.659 -9.178 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.490 14.215 -8.784 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.608 12.167 -8.094 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.562 13.587 -8.325 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.474 12.654 -6.812 1.00 0.00 H new ATOM 321 N TYR A 22 -3.974 13.893 -7.177 1.00 0.00 N ATOM 322 CA TYR A 22 -5.365 14.434 -7.161 1.00 0.00 C ATOM 323 C TYR A 22 -5.749 15.157 -8.460 1.00 0.00 C ATOM 324 O TYR A 22 -4.908 15.500 -9.269 1.00 0.00 O ATOM 325 CB TYR A 22 -5.462 15.381 -5.958 1.00 0.00 C ATOM 326 CG TYR A 22 -5.221 14.504 -4.731 1.00 0.00 C ATOM 327 CD1 TYR A 22 -3.938 14.292 -4.272 1.00 0.00 C ATOM 328 CD2 TYR A 22 -6.272 13.886 -4.095 1.00 0.00 C ATOM 329 CE1 TYR A 22 -3.716 13.470 -3.200 1.00 0.00 C ATOM 330 CE2 TYR A 22 -6.046 13.062 -3.019 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.762 12.850 -2.566 1.00 0.00 C ATOM 332 OH TYR A 22 -4.516 12.028 -1.492 1.00 0.00 O ATOM 0 H TYR A 22 -3.271 14.536 -7.542 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.070 13.607 -7.078 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.720 16.177 -6.024 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.440 15.860 -5.913 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.105 14.776 -4.760 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.281 14.049 -4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.707 13.308 -2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.877 12.579 -2.527 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.103 11.244 -1.539 1.00 0.00 H new ATOM 342 N ALA A 23 -7.029 15.361 -8.604 1.00 0.00 N ATOM 343 CA ALA A 23 -7.587 16.054 -9.799 1.00 0.00 C ATOM 344 C ALA A 23 -8.728 16.930 -9.272 1.00 0.00 C ATOM 345 O ALA A 23 -9.275 16.626 -8.228 1.00 0.00 O ATOM 346 CB ALA A 23 -8.122 15.008 -10.793 1.00 0.00 C ATOM 0 H ALA A 23 -7.730 15.068 -7.924 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.839 16.651 -10.320 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.531 15.513 -11.668 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.310 14.350 -11.101 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.905 14.419 -10.315 1.00 0.00 H new ATOM 352 N TRP A 24 -9.052 17.969 -9.992 1.00 0.00 N ATOM 353 CA TRP A 24 -10.154 18.905 -9.589 1.00 0.00 C ATOM 354 C TRP A 24 -11.328 18.169 -8.897 1.00 0.00 C ATOM 355 O TRP A 24 -11.821 18.595 -7.872 1.00 0.00 O ATOM 356 CB TRP A 24 -10.627 19.663 -10.872 1.00 0.00 C ATOM 357 CG TRP A 24 -11.501 18.763 -11.744 1.00 0.00 C ATOM 358 CD1 TRP A 24 -11.195 17.933 -12.793 1.00 0.00 C ATOM 359 CD2 TRP A 24 -12.842 18.628 -11.565 1.00 0.00 C ATOM 360 NE1 TRP A 24 -12.266 17.320 -13.238 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.287 17.719 -12.514 1.00 0.00 C ATOM 362 CE3 TRP A 24 -13.704 19.211 -10.652 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.644 17.394 -12.535 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -15.045 18.888 -10.675 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.523 17.978 -11.616 1.00 0.00 C ATOM 0 H TRP A 24 -8.590 18.219 -10.866 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.778 19.612 -8.849 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.186 20.555 -10.588 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.760 19.998 -11.442 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -10.203 17.802 -13.199 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -12.300 16.653 -14.009 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -13.328 19.916 -9.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.017 16.689 -13.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -15.723 19.339 -9.965 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.572 17.723 -11.636 1.00 0.00 H new ATOM 376 N TYR A 25 -11.735 17.073 -9.487 1.00 0.00 N ATOM 377 CA TYR A 25 -12.868 16.241 -8.949 1.00 0.00 C ATOM 378 C TYR A 25 -12.798 15.856 -7.451 1.00 0.00 C ATOM 379 O TYR A 25 -13.744 15.308 -6.921 1.00 0.00 O ATOM 380 CB TYR A 25 -12.989 14.927 -9.802 1.00 0.00 C ATOM 381 CG TYR A 25 -12.150 13.707 -9.319 1.00 0.00 C ATOM 382 CD1 TYR A 25 -10.978 13.785 -8.580 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.623 12.451 -9.645 1.00 0.00 C ATOM 384 CE1 TYR A 25 -10.312 12.638 -8.181 1.00 0.00 C ATOM 385 CE2 TYR A 25 -11.959 11.310 -9.248 1.00 0.00 C ATOM 386 CZ TYR A 25 -10.800 11.391 -8.514 1.00 0.00 C ATOM 387 OH TYR A 25 -10.153 10.240 -8.115 1.00 0.00 O ATOM 0 H TYR A 25 -11.320 16.706 -10.344 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.743 16.886 -9.031 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.038 14.632 -9.827 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.698 15.157 -10.827 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.580 14.753 -8.313 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.531 12.361 -10.222 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.403 12.720 -7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.354 10.341 -9.517 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.339 10.072 -7.167 1.00 0.00 H new ATOM 397 N ASN A 26 -11.685 16.154 -6.827 1.00 0.00 N ATOM 398 CA ASN A 26 -11.428 15.857 -5.376 1.00 0.00 C ATOM 399 C ASN A 26 -12.194 14.634 -4.810 1.00 0.00 C ATOM 400 O ASN A 26 -12.947 14.716 -3.856 1.00 0.00 O ATOM 401 CB ASN A 26 -11.779 17.144 -4.593 1.00 0.00 C ATOM 402 CG ASN A 26 -11.410 16.973 -3.117 1.00 0.00 C ATOM 403 OD1 ASN A 26 -10.316 16.560 -2.788 1.00 0.00 O ATOM 404 ND2 ASN A 26 -12.270 17.275 -2.190 1.00 0.00 N ATOM 0 H ASN A 26 -10.901 16.616 -7.288 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.381 15.575 -5.266 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.243 17.994 -5.015 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -12.843 17.359 -4.688 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.021 17.164 -1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.194 17.623 -2.445 1.00 0.00 H new ATOM 411 N GLN A 27 -11.956 13.515 -5.443 1.00 0.00 N ATOM 412 CA GLN A 27 -12.610 12.238 -5.026 1.00 0.00 C ATOM 413 C GLN A 27 -11.456 11.263 -4.753 1.00 0.00 C ATOM 414 O GLN A 27 -11.142 10.432 -5.584 1.00 0.00 O ATOM 415 CB GLN A 27 -13.526 11.714 -6.177 1.00 0.00 C ATOM 416 CG GLN A 27 -14.935 11.322 -5.645 1.00 0.00 C ATOM 417 CD GLN A 27 -14.871 10.377 -4.430 1.00 0.00 C ATOM 418 OE1 GLN A 27 -14.158 9.394 -4.397 1.00 0.00 O ATOM 419 NE2 GLN A 27 -15.611 10.633 -3.393 1.00 0.00 N ATOM 0 H GLN A 27 -11.328 13.430 -6.242 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.242 12.360 -4.147 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.625 12.482 -6.944 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.060 10.850 -6.650 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.479 12.225 -5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -15.500 10.842 -6.444 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.220 11.451 -3.391 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -15.583 10.016 -2.581 1.00 0.00 H new ATOM 428 N GLN A 28 -10.852 11.421 -3.603 1.00 0.00 N ATOM 429 CA GLN A 28 -9.705 10.557 -3.168 1.00 0.00 C ATOM 430 C GLN A 28 -8.487 10.910 -4.021 1.00 0.00 C ATOM 431 O GLN A 28 -8.507 11.904 -4.723 1.00 0.00 O ATOM 432 CB GLN A 28 -10.081 9.049 -3.333 1.00 0.00 C ATOM 433 CG GLN A 28 -11.361 8.774 -2.521 1.00 0.00 C ATOM 434 CD GLN A 28 -11.785 7.326 -2.717 1.00 0.00 C ATOM 435 OE1 GLN A 28 -11.087 6.401 -2.346 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.918 7.074 -3.300 1.00 0.00 N ATOM 0 H GLN A 28 -11.113 12.136 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.476 10.731 -2.117 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.241 8.811 -4.385 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.267 8.415 -2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.183 8.972 -1.464 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.159 9.444 -2.841 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.511 7.842 -3.615 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.214 6.109 -3.443 1.00 0.00 H new ATOM 445 N GLY A 29 -7.463 10.105 -3.938 1.00 0.00 N ATOM 446 CA GLY A 29 -6.236 10.386 -4.740 1.00 0.00 C ATOM 447 C GLY A 29 -5.692 9.090 -5.297 1.00 0.00 C ATOM 448 O GLY A 29 -5.952 8.046 -4.729 1.00 0.00 O ATOM 0 H GLY A 29 -7.421 9.270 -3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.469 11.074 -5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.484 10.871 -4.117 1.00 0.00 H new ATOM 452 N SER A 30 -4.952 9.188 -6.374 1.00 0.00 N ATOM 453 CA SER A 30 -4.359 7.974 -7.024 1.00 0.00 C ATOM 454 C SER A 30 -2.842 7.871 -7.203 1.00 0.00 C ATOM 455 O SER A 30 -2.239 8.724 -7.822 1.00 0.00 O ATOM 456 CB SER A 30 -5.032 7.833 -8.401 1.00 0.00 C ATOM 457 OG SER A 30 -4.964 9.149 -8.948 1.00 0.00 O ATOM 0 H SER A 30 -4.730 10.069 -6.838 1.00 0.00 H new ATOM 0 HA SER A 30 -4.554 7.172 -6.312 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.511 7.111 -9.029 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.063 7.490 -8.310 1.00 0.00 H new ATOM 0 HG SER A 30 -4.117 9.568 -8.688 1.00 0.00 H new ATOM 463 N CYS A 31 -2.267 6.830 -6.648 1.00 0.00 N ATOM 464 CA CYS A 31 -0.796 6.553 -6.722 1.00 0.00 C ATOM 465 C CYS A 31 -0.128 6.887 -8.069 1.00 0.00 C ATOM 466 O CYS A 31 -0.340 6.150 -9.015 1.00 0.00 O ATOM 467 CB CYS A 31 -0.542 5.063 -6.439 1.00 0.00 C ATOM 468 SG CYS A 31 -0.571 4.418 -4.754 1.00 0.00 S ATOM 0 H CYS A 31 -2.785 6.127 -6.121 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.351 7.212 -5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.281 4.500 -7.009 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.435 4.821 -6.857 1.00 0.00 H new ATOM 473 N GLN A 32 0.631 7.947 -8.157 1.00 0.00 N ATOM 474 CA GLN A 32 1.297 8.277 -9.454 1.00 0.00 C ATOM 475 C GLN A 32 2.723 8.546 -9.070 1.00 0.00 C ATOM 476 O GLN A 32 3.001 8.921 -7.942 1.00 0.00 O ATOM 477 CB GLN A 32 0.626 9.495 -9.992 1.00 0.00 C ATOM 478 CG GLN A 32 1.043 10.035 -11.344 1.00 0.00 C ATOM 479 CD GLN A 32 0.731 9.027 -12.441 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.613 8.451 -13.042 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.520 8.788 -12.717 1.00 0.00 N ATOM 0 H GLN A 32 0.819 8.596 -7.393 1.00 0.00 H new ATOM 0 HA GLN A 32 1.243 7.501 -10.217 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.443 9.287 -10.038 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.764 10.294 -9.263 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.523 10.972 -11.544 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.110 10.258 -11.340 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.257 9.276 -12.208 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.762 8.113 -13.442 1.00 0.00 H new ATOM 490 N THR A 33 3.603 8.381 -10.007 1.00 0.00 N ATOM 491 CA THR A 33 5.014 8.620 -9.666 1.00 0.00 C ATOM 492 C THR A 33 5.449 10.078 -9.640 1.00 0.00 C ATOM 493 O THR A 33 6.448 10.457 -10.229 1.00 0.00 O ATOM 494 CB THR A 33 5.903 7.892 -10.682 1.00 0.00 C ATOM 495 OG1 THR A 33 5.033 7.186 -11.559 1.00 0.00 O ATOM 496 CG2 THR A 33 6.623 6.841 -10.000 1.00 0.00 C ATOM 0 H THR A 33 3.411 8.099 -10.968 1.00 0.00 H new ATOM 0 HA THR A 33 5.123 8.247 -8.648 1.00 0.00 H new ATOM 0 HB THR A 33 6.563 8.605 -11.175 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.563 6.706 -12.229 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.259 6.315 -10.712 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.240 7.274 -9.213 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.914 6.140 -9.561 1.00 0.00 H new ATOM 504 N THR A 34 4.719 10.901 -8.957 1.00 0.00 N ATOM 505 CA THR A 34 5.163 12.308 -8.949 1.00 0.00 C ATOM 506 C THR A 34 4.671 13.024 -7.735 1.00 0.00 C ATOM 507 O THR A 34 4.053 12.374 -6.920 1.00 0.00 O ATOM 508 CB THR A 34 4.682 12.938 -10.286 1.00 0.00 C ATOM 509 OG1 THR A 34 5.077 14.308 -10.254 1.00 0.00 O ATOM 510 CG2 THR A 34 3.161 12.922 -10.322 1.00 0.00 C ATOM 0 H THR A 34 3.876 10.677 -8.429 1.00 0.00 H new ATOM 0 HA THR A 34 6.248 12.387 -8.888 1.00 0.00 H new ATOM 0 HB THR A 34 5.092 12.397 -11.139 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.055 14.366 -10.217 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.815 13.362 -11.257 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.806 11.894 -10.252 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.771 13.498 -9.483 1.00 0.00 H new ATOM 518 N ILE A 35 4.994 14.297 -7.695 1.00 0.00 N ATOM 519 CA ILE A 35 4.681 15.305 -6.626 1.00 0.00 C ATOM 520 C ILE A 35 5.595 14.880 -5.457 1.00 0.00 C ATOM 521 O ILE A 35 6.265 15.677 -4.843 1.00 0.00 O ATOM 522 CB ILE A 35 3.119 15.273 -6.285 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.753 16.736 -5.833 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.785 14.347 -5.119 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.236 16.900 -5.582 1.00 0.00 C ATOM 0 H ILE A 35 5.526 14.720 -8.456 1.00 0.00 H new ATOM 0 HA ILE A 35 4.870 16.342 -6.904 1.00 0.00 H new ATOM 0 HB ILE A 35 2.572 14.916 -7.158 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.300 16.982 -4.923 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.073 17.443 -6.598 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.711 14.367 -4.935 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.092 13.330 -5.362 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.313 14.682 -4.226 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.027 17.924 -5.272 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.690 16.680 -6.499 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.921 16.212 -4.798 1.00 0.00 H new ATOM 537 N THR A 36 5.590 13.619 -5.139 1.00 0.00 N ATOM 538 CA THR A 36 6.442 13.062 -4.050 1.00 0.00 C ATOM 539 C THR A 36 6.788 11.650 -4.559 1.00 0.00 C ATOM 540 O THR A 36 6.897 10.701 -3.813 1.00 0.00 O ATOM 541 CB THR A 36 5.644 13.001 -2.739 1.00 0.00 C ATOM 542 OG1 THR A 36 4.964 14.243 -2.639 1.00 0.00 O ATOM 543 CG2 THR A 36 6.565 13.064 -1.525 1.00 0.00 C ATOM 0 H THR A 36 5.008 12.924 -5.606 1.00 0.00 H new ATOM 0 HA THR A 36 7.329 13.659 -3.838 1.00 0.00 H new ATOM 0 HB THR A 36 5.035 12.097 -2.751 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.433 14.260 -1.815 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.969 13.019 -0.613 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.256 12.222 -1.549 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.129 13.997 -1.544 1.00 0.00 H new ATOM 551 N GLY A 37 6.933 11.558 -5.858 1.00 0.00 N ATOM 552 CA GLY A 37 7.281 10.256 -6.508 1.00 0.00 C ATOM 553 C GLY A 37 8.707 10.257 -7.021 1.00 0.00 C ATOM 554 O GLY A 37 9.338 9.238 -7.228 1.00 0.00 O ATOM 0 H GLY A 37 6.824 12.340 -6.504 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.151 9.444 -5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.596 10.066 -7.334 1.00 0.00 H new ATOM 558 N LEU A 38 9.193 11.441 -7.193 1.00 0.00 N ATOM 559 CA LEU A 38 10.571 11.623 -7.696 1.00 0.00 C ATOM 560 C LEU A 38 11.446 11.895 -6.480 1.00 0.00 C ATOM 561 O LEU A 38 12.378 11.160 -6.214 1.00 0.00 O ATOM 562 CB LEU A 38 10.447 12.767 -8.678 1.00 0.00 C ATOM 563 CG LEU A 38 11.826 13.334 -9.100 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.696 12.230 -9.744 1.00 0.00 C ATOM 565 CD2 LEU A 38 11.580 14.456 -10.125 1.00 0.00 C ATOM 0 H LEU A 38 8.687 12.306 -7.004 1.00 0.00 H new ATOM 0 HA LEU A 38 11.029 10.776 -8.207 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.911 12.426 -9.564 1.00 0.00 H new ATOM 0 HB3 LEU A 38 9.851 13.563 -8.231 1.00 0.00 H new ATOM 0 HG LEU A 38 12.352 13.714 -8.224 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.660 12.649 -10.033 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.851 11.424 -9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.191 11.838 -10.627 1.00 0.00 H new ATOM 0 HD21 LEU A 38 12.535 14.876 -10.441 1.00 0.00 H new ATOM 0 HD22 LEU A 38 11.057 14.050 -10.991 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.973 15.238 -9.669 1.00 0.00 H new ATOM 577 N PHE A 39 11.104 12.927 -5.767 1.00 0.00 N ATOM 578 CA PHE A 39 11.855 13.329 -4.542 1.00 0.00 C ATOM 579 C PHE A 39 11.007 12.953 -3.308 1.00 0.00 C ATOM 580 O PHE A 39 10.239 13.745 -2.804 1.00 0.00 O ATOM 581 CB PHE A 39 12.118 14.865 -4.614 1.00 0.00 C ATOM 582 CG PHE A 39 10.866 15.601 -5.128 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.626 15.694 -6.489 1.00 0.00 C ATOM 584 CD2 PHE A 39 9.960 16.157 -4.250 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.499 16.330 -6.959 1.00 0.00 C ATOM 586 CE2 PHE A 39 8.835 16.791 -4.719 1.00 0.00 C ATOM 587 CZ PHE A 39 8.602 16.878 -6.073 1.00 0.00 C ATOM 0 H PHE A 39 10.311 13.529 -5.987 1.00 0.00 H new ATOM 0 HA PHE A 39 12.815 12.817 -4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 39 12.389 15.241 -3.627 1.00 0.00 H new ATOM 0 HB3 PHE A 39 12.962 15.065 -5.274 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.329 15.264 -7.187 1.00 0.00 H new ATOM 0 HD2 PHE A 39 10.136 16.094 -3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.320 16.398 -8.022 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.131 17.223 -4.023 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.716 17.376 -6.439 1.00 0.00 H new ATOM 597 N LYS A 40 11.149 11.733 -2.858 1.00 0.00 N ATOM 598 CA LYS A 40 10.373 11.265 -1.664 1.00 0.00 C ATOM 599 C LYS A 40 11.376 10.557 -0.762 1.00 0.00 C ATOM 600 O LYS A 40 12.496 10.344 -1.183 1.00 0.00 O ATOM 601 CB LYS A 40 9.254 10.296 -2.131 1.00 0.00 C ATOM 602 CG LYS A 40 9.674 8.798 -2.278 1.00 0.00 C ATOM 603 CD LYS A 40 10.828 8.575 -3.274 1.00 0.00 C ATOM 604 CE LYS A 40 10.485 9.260 -4.599 1.00 0.00 C ATOM 605 NZ LYS A 40 11.315 8.708 -5.702 1.00 0.00 N ATOM 0 H LYS A 40 11.771 11.036 -3.266 1.00 0.00 H new ATOM 0 HA LYS A 40 9.892 12.085 -1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.428 10.355 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.875 10.644 -3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.969 8.415 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.810 8.217 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.756 8.980 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.987 7.508 -3.432 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.428 9.118 -4.825 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.651 10.334 -4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.706 8.479 -6.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.024 9.413 -5.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.797 7.846 -5.376 1.00 0.00 H new ATOM 619 N LYS A 41 10.969 10.206 0.426 1.00 0.00 N ATOM 620 CA LYS A 41 11.898 9.509 1.362 1.00 0.00 C ATOM 621 C LYS A 41 11.237 8.183 1.758 1.00 0.00 C ATOM 622 O LYS A 41 10.710 8.070 2.848 1.00 0.00 O ATOM 623 CB LYS A 41 12.143 10.441 2.600 1.00 0.00 C ATOM 624 CG LYS A 41 13.472 10.075 3.370 1.00 0.00 C ATOM 625 CD LYS A 41 13.575 8.630 3.969 1.00 0.00 C ATOM 626 CE LYS A 41 12.877 8.480 5.344 1.00 0.00 C ATOM 627 NZ LYS A 41 11.417 8.745 5.228 1.00 0.00 N ATOM 0 H LYS A 41 10.031 10.372 0.791 1.00 0.00 H new ATOM 0 HA LYS A 41 12.866 9.297 0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.192 11.478 2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.297 10.365 3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.309 10.219 2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.599 10.789 4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.134 7.922 3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.627 8.362 4.073 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.039 7.474 5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.321 9.172 6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 10.913 8.253 5.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.243 9.768 5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.073 8.399 4.309 1.00 0.00 H new ATOM 641 N CYS A 42 11.263 7.233 0.870 1.00 0.00 N ATOM 642 CA CYS A 42 10.664 5.896 1.136 1.00 0.00 C ATOM 643 C CYS A 42 11.746 4.981 0.554 1.00 0.00 C ATOM 644 O CYS A 42 12.249 4.174 1.315 1.00 0.00 O ATOM 645 CB CYS A 42 9.315 5.763 0.380 1.00 0.00 C ATOM 646 SG CYS A 42 8.230 4.360 0.750 1.00 0.00 S ATOM 647 OXT CYS A 42 12.014 5.163 -0.627 1.00 0.00 O ATOM 0 H CYS A 42 11.685 7.329 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 42 10.425 5.682 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.746 6.675 0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.538 5.733 -0.687 1.00 0.00 H new TER 652 CYS A 42