USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 458 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 58 THR OG1 : rot 180:sc= 0.0263 USER MOD Set 1.2: A 61 SER OG : rot -160:sc= 0 USER MOD Set 2.1: A 39 SER OG : rot 60:sc= 0.0901 USER MOD Set 2.2: A 43 LYS NZ :NH3+ 170:sc= 0.132 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.67! C(o=-1.7!,f=-9!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.41 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= 1.23 (180deg=0.595) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-2.2) USER MOD Single : A 35 GLN :FLIP amide:sc= -3.08! C(o=-4.1!,f=-3.1!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.0799 K(o=-0.08,f=-0.68) USER MOD Single : A 67 TYR OH : rot -150:sc= -0.144 USER MOD Single : A 68 HIS : no HD1:sc= -2.53 K(o=-2.5,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.634 -1.747 12.711 1.00 0.00 N ATOM 2 CA GLY A 1 -10.785 -2.971 12.744 1.00 0.00 C ATOM 3 C GLY A 1 -10.912 -3.716 11.413 1.00 0.00 C ATOM 4 O GLY A 1 -10.378 -3.300 10.404 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.548 -1.240 13.615 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.321 -1.128 11.936 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.627 -2.017 12.559 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.745 -2.700 12.924 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.092 -3.618 13.566 1.00 0.00 H new ATOM 10 N LYS A 2 -11.615 -4.814 11.403 1.00 0.00 N ATOM 11 CA LYS A 2 -11.777 -5.584 10.137 1.00 0.00 C ATOM 12 C LYS A 2 -12.950 -5.013 9.338 1.00 0.00 C ATOM 13 O LYS A 2 -13.177 -5.383 8.203 1.00 0.00 O ATOM 14 CB LYS A 2 -12.050 -7.054 10.466 1.00 0.00 C ATOM 15 CG LYS A 2 -10.724 -7.777 10.711 1.00 0.00 C ATOM 16 CD LYS A 2 -10.927 -8.892 11.736 1.00 0.00 C ATOM 17 CE LYS A 2 -9.613 -9.650 11.936 1.00 0.00 C ATOM 18 NZ LYS A 2 -9.904 -11.062 12.316 1.00 0.00 N ATOM 0 H LYS A 2 -12.085 -5.212 12.216 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.865 -5.507 9.546 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.685 -7.128 11.349 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.588 -7.528 9.645 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.348 -8.193 9.777 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.975 -7.071 11.070 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.264 -8.472 12.684 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.705 -9.576 11.396 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.023 -9.623 11.020 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.018 -9.169 12.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.010 -11.576 12.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.450 -11.078 13.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.455 -11.518 11.561 1.00 0.00 H new ATOM 32 N GLU A 3 -13.699 -4.117 9.918 1.00 0.00 N ATOM 33 CA GLU A 3 -14.857 -3.527 9.188 1.00 0.00 C ATOM 34 C GLU A 3 -14.521 -2.096 8.766 1.00 0.00 C ATOM 35 O GLU A 3 -15.205 -1.504 7.961 1.00 0.00 O ATOM 36 CB GLU A 3 -16.086 -3.511 10.101 1.00 0.00 C ATOM 37 CG GLU A 3 -16.914 -4.776 9.867 1.00 0.00 C ATOM 38 CD GLU A 3 -16.223 -5.968 10.532 1.00 0.00 C ATOM 39 OE1 GLU A 3 -16.389 -6.131 11.731 1.00 0.00 O ATOM 40 OE2 GLU A 3 -15.539 -6.699 9.833 1.00 0.00 O ATOM 0 H GLU A 3 -13.560 -3.767 10.866 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.069 -4.128 8.304 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.776 -3.455 11.144 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.690 -2.626 9.900 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.916 -4.648 10.276 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.027 -4.957 8.798 1.00 0.00 H new ATOM 47 N CYS A 4 -13.473 -1.538 9.303 1.00 0.00 N ATOM 48 CA CYS A 4 -13.092 -0.145 8.930 1.00 0.00 C ATOM 49 C CYS A 4 -11.626 -0.136 8.485 1.00 0.00 C ATOM 50 O CYS A 4 -10.718 -0.113 9.293 1.00 0.00 O ATOM 51 CB CYS A 4 -13.278 0.771 10.142 1.00 0.00 C ATOM 52 SG CYS A 4 -15.049 0.970 10.496 1.00 0.00 S ATOM 0 H CYS A 4 -12.862 -1.986 9.986 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.721 0.213 8.115 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.769 0.350 11.009 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.825 1.743 9.948 1.00 0.00 H new ATOM 57 N ASP A 5 -11.393 -0.165 7.200 1.00 0.00 N ATOM 58 CA ASP A 5 -9.993 -0.172 6.687 1.00 0.00 C ATOM 59 C ASP A 5 -9.377 1.222 6.818 1.00 0.00 C ATOM 60 O ASP A 5 -8.181 1.368 6.971 1.00 0.00 O ATOM 61 CB ASP A 5 -9.997 -0.588 5.212 1.00 0.00 C ATOM 62 CG ASP A 5 -8.581 -0.987 4.792 1.00 0.00 C ATOM 63 OD1 ASP A 5 -7.652 -0.315 5.204 1.00 0.00 O ATOM 64 OD2 ASP A 5 -8.452 -1.959 4.065 1.00 0.00 O ATOM 0 H ASP A 5 -12.116 -0.184 6.481 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.403 -0.878 7.271 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.682 -1.422 5.060 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.354 0.234 4.592 1.00 0.00 H new ATOM 69 N CYS A 6 -10.176 2.251 6.752 1.00 0.00 N ATOM 70 CA CYS A 6 -9.620 3.629 6.866 1.00 0.00 C ATOM 71 C CYS A 6 -9.883 4.182 8.268 1.00 0.00 C ATOM 72 O CYS A 6 -10.662 3.639 9.026 1.00 0.00 O ATOM 73 CB CYS A 6 -10.283 4.535 5.830 1.00 0.00 C ATOM 74 SG CYS A 6 -12.077 4.500 6.055 1.00 0.00 S ATOM 0 H CYS A 6 -11.187 2.198 6.624 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.545 3.596 6.688 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.913 5.555 5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.026 4.203 4.824 1.00 0.00 H new ATOM 79 N SER A 7 -9.239 5.263 8.614 1.00 0.00 N ATOM 80 CA SER A 7 -9.446 5.857 9.964 1.00 0.00 C ATOM 81 C SER A 7 -10.225 7.169 9.830 1.00 0.00 C ATOM 82 O SER A 7 -10.327 7.939 10.764 1.00 0.00 O ATOM 83 CB SER A 7 -8.088 6.135 10.609 1.00 0.00 C ATOM 84 OG SER A 7 -7.448 4.901 10.905 1.00 0.00 O ATOM 0 H SER A 7 -8.577 5.761 8.018 1.00 0.00 H new ATOM 0 HA SER A 7 -10.010 5.162 10.586 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.468 6.728 9.937 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.218 6.718 11.520 1.00 0.00 H new ATOM 0 HG SER A 7 -6.576 5.075 11.317 1.00 0.00 H new ATOM 90 N SER A 8 -10.775 7.430 8.676 1.00 0.00 N ATOM 91 CA SER A 8 -11.545 8.691 8.486 1.00 0.00 C ATOM 92 C SER A 8 -12.777 8.414 7.617 1.00 0.00 C ATOM 93 O SER A 8 -12.726 7.599 6.717 1.00 0.00 O ATOM 94 CB SER A 8 -10.658 9.729 7.797 1.00 0.00 C ATOM 95 OG SER A 8 -10.282 10.723 8.741 1.00 0.00 O ATOM 0 H SER A 8 -10.724 6.824 7.857 1.00 0.00 H new ATOM 0 HA SER A 8 -11.865 9.071 9.456 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.771 9.250 7.383 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.192 10.185 6.964 1.00 0.00 H new ATOM 0 HG SER A 8 -9.712 11.390 8.304 1.00 0.00 H new ATOM 101 N PRO A 9 -13.850 9.103 7.916 1.00 0.00 N ATOM 102 CA PRO A 9 -15.118 8.957 7.179 1.00 0.00 C ATOM 103 C PRO A 9 -15.057 9.720 5.852 1.00 0.00 C ATOM 104 O PRO A 9 -15.469 9.227 4.823 1.00 0.00 O ATOM 105 CB PRO A 9 -16.152 9.582 8.119 1.00 0.00 C ATOM 106 CG PRO A 9 -15.372 10.540 9.052 1.00 0.00 C ATOM 107 CD PRO A 9 -13.899 10.090 9.013 1.00 0.00 C ATOM 0 HA PRO A 9 -15.349 7.923 6.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.913 10.123 7.555 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.668 8.814 8.695 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.471 11.573 8.717 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.764 10.496 10.068 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.231 10.930 8.823 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.593 9.647 9.961 1.00 0.00 H new ATOM 115 N GLU A 10 -14.543 10.921 5.870 1.00 0.00 N ATOM 116 CA GLU A 10 -14.456 11.712 4.609 1.00 0.00 C ATOM 117 C GLU A 10 -13.640 10.932 3.579 1.00 0.00 C ATOM 118 O GLU A 10 -13.963 10.905 2.408 1.00 0.00 O ATOM 119 CB GLU A 10 -13.774 13.052 4.894 1.00 0.00 C ATOM 120 CG GLU A 10 -14.061 14.025 3.748 1.00 0.00 C ATOM 121 CD GLU A 10 -15.035 15.104 4.226 1.00 0.00 C ATOM 122 OE1 GLU A 10 -16.218 14.813 4.311 1.00 0.00 O ATOM 123 OE2 GLU A 10 -14.583 16.203 4.500 1.00 0.00 O ATOM 0 H GLU A 10 -14.180 11.387 6.702 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.458 11.892 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.138 13.464 5.835 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.699 12.909 5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.133 14.484 3.405 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.484 13.489 2.899 1.00 0.00 H new ATOM 130 N ASN A 11 -12.586 10.293 4.006 1.00 0.00 N ATOM 131 CA ASN A 11 -11.751 9.509 3.054 1.00 0.00 C ATOM 132 C ASN A 11 -12.667 8.701 2.125 1.00 0.00 C ATOM 133 O ASN A 11 -13.348 7.800 2.570 1.00 0.00 O ATOM 134 CB ASN A 11 -10.854 8.552 3.842 1.00 0.00 C ATOM 135 CG ASN A 11 -9.934 7.802 2.877 1.00 0.00 C ATOM 136 OD1 ASN A 11 -9.751 8.216 1.749 1.00 0.00 O ATOM 137 ND2 ASN A 11 -9.346 6.709 3.275 1.00 0.00 N ATOM 0 H ASN A 11 -12.267 10.280 4.975 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.134 10.184 2.461 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.261 9.108 4.568 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.464 7.844 4.403 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.731 6.200 2.640 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.500 6.363 4.222 1.00 0.00 H new ATOM 144 N PRO A 12 -12.661 9.049 0.861 1.00 0.00 N ATOM 145 CA PRO A 12 -13.493 8.368 -0.149 1.00 0.00 C ATOM 146 C PRO A 12 -12.870 7.026 -0.545 1.00 0.00 C ATOM 147 O PRO A 12 -13.549 6.123 -0.991 1.00 0.00 O ATOM 148 CB PRO A 12 -13.492 9.342 -1.331 1.00 0.00 C ATOM 149 CG PRO A 12 -12.233 10.227 -1.165 1.00 0.00 C ATOM 150 CD PRO A 12 -11.831 10.144 0.319 1.00 0.00 C ATOM 0 HA PRO A 12 -14.497 8.139 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.466 8.803 -2.278 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -14.397 9.950 -1.334 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.425 9.875 -1.806 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.443 11.257 -1.453 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.768 9.931 0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.024 11.084 0.837 1.00 0.00 H new ATOM 158 N CYS A 13 -11.582 6.890 -0.390 1.00 0.00 N ATOM 159 CA CYS A 13 -10.920 5.610 -0.763 1.00 0.00 C ATOM 160 C CYS A 13 -11.610 4.444 -0.052 1.00 0.00 C ATOM 161 O CYS A 13 -11.589 3.322 -0.518 1.00 0.00 O ATOM 162 CB CYS A 13 -9.449 5.655 -0.349 1.00 0.00 C ATOM 163 SG CYS A 13 -8.493 4.598 -1.453 1.00 0.00 S ATOM 0 H CYS A 13 -10.960 7.610 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.993 5.471 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.077 6.679 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.338 5.320 0.682 1.00 0.00 H new ATOM 168 N CYS A 14 -12.214 4.696 1.074 1.00 0.00 N ATOM 169 CA CYS A 14 -12.895 3.597 1.812 1.00 0.00 C ATOM 170 C CYS A 14 -14.392 3.892 1.920 1.00 0.00 C ATOM 171 O CYS A 14 -14.798 5.001 2.199 1.00 0.00 O ATOM 172 CB CYS A 14 -12.298 3.478 3.216 1.00 0.00 C ATOM 173 SG CYS A 14 -12.807 4.900 4.216 1.00 0.00 S ATOM 0 H CYS A 14 -12.266 5.614 1.515 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.751 2.661 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.630 2.552 3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.211 3.433 3.157 1.00 0.00 H new ATOM 178 N ASP A 15 -15.212 2.899 1.715 1.00 0.00 N ATOM 179 CA ASP A 15 -16.679 3.111 1.820 1.00 0.00 C ATOM 180 C ASP A 15 -16.994 3.720 3.183 1.00 0.00 C ATOM 181 O ASP A 15 -16.521 3.250 4.198 1.00 0.00 O ATOM 182 CB ASP A 15 -17.392 1.764 1.697 1.00 0.00 C ATOM 183 CG ASP A 15 -18.895 1.991 1.537 1.00 0.00 C ATOM 184 OD1 ASP A 15 -19.292 3.138 1.421 1.00 0.00 O ATOM 185 OD2 ASP A 15 -19.625 1.013 1.535 1.00 0.00 O ATOM 0 H ASP A 15 -14.927 1.949 1.479 1.00 0.00 H new ATOM 0 HA ASP A 15 -17.015 3.779 1.027 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -17.004 1.213 0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.198 1.157 2.581 1.00 0.00 H new ATOM 190 N ALA A 16 -17.786 4.757 3.221 1.00 0.00 N ATOM 191 CA ALA A 16 -18.126 5.391 4.527 1.00 0.00 C ATOM 192 C ALA A 16 -19.071 4.477 5.309 1.00 0.00 C ATOM 193 O ALA A 16 -19.033 4.422 6.523 1.00 0.00 O ATOM 194 CB ALA A 16 -18.810 6.737 4.279 1.00 0.00 C ATOM 0 H ALA A 16 -18.213 5.193 2.403 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.213 5.547 5.102 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.058 7.200 5.234 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.137 7.390 3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.722 6.581 3.703 1.00 0.00 H new ATOM 200 N ALA A 17 -19.922 3.760 4.625 1.00 0.00 N ATOM 201 CA ALA A 17 -20.870 2.854 5.333 1.00 0.00 C ATOM 202 C ALA A 17 -20.104 1.661 5.910 1.00 0.00 C ATOM 203 O ALA A 17 -20.358 1.225 7.015 1.00 0.00 O ATOM 204 CB ALA A 17 -21.927 2.352 4.347 1.00 0.00 C ATOM 0 H ALA A 17 -20.001 3.763 3.608 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.356 3.399 6.143 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.621 1.689 4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.474 3.201 3.936 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.440 1.808 3.538 1.00 0.00 H new ATOM 210 N THR A 18 -19.168 1.131 5.172 1.00 0.00 N ATOM 211 CA THR A 18 -18.389 -0.032 5.680 1.00 0.00 C ATOM 212 C THR A 18 -16.949 0.402 5.967 1.00 0.00 C ATOM 213 O THR A 18 -16.075 -0.417 6.140 1.00 0.00 O ATOM 214 CB THR A 18 -18.388 -1.143 4.628 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.572 -0.755 3.531 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.818 -1.386 4.142 1.00 0.00 C ATOM 0 H THR A 18 -18.909 1.453 4.239 1.00 0.00 H new ATOM 0 HA THR A 18 -18.845 -0.401 6.598 1.00 0.00 H new ATOM 0 HB THR A 18 -17.994 -2.060 5.067 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.570 -1.467 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.818 -2.177 3.392 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.443 -1.684 4.984 1.00 0.00 H new ATOM 0 HG23 THR A 18 -20.214 -0.470 3.703 1.00 0.00 H new ATOM 224 N CYS A 19 -16.709 1.688 6.011 1.00 0.00 N ATOM 225 CA CYS A 19 -15.329 2.211 6.280 1.00 0.00 C ATOM 226 C CYS A 19 -14.277 1.280 5.681 1.00 0.00 C ATOM 227 O CYS A 19 -13.243 1.050 6.271 1.00 0.00 O ATOM 228 CB CYS A 19 -15.076 2.324 7.788 1.00 0.00 C ATOM 229 SG CYS A 19 -15.959 1.026 8.687 1.00 0.00 S ATOM 0 H CYS A 19 -17.417 2.409 5.871 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.255 3.197 5.821 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.007 2.249 7.989 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.399 3.303 8.143 1.00 0.00 H new ATOM 234 N LYS A 20 -14.516 0.741 4.522 1.00 0.00 N ATOM 235 CA LYS A 20 -13.501 -0.174 3.926 1.00 0.00 C ATOM 236 C LYS A 20 -13.305 0.147 2.443 1.00 0.00 C ATOM 237 O LYS A 20 -14.158 0.725 1.802 1.00 0.00 O ATOM 238 CB LYS A 20 -13.962 -1.624 4.081 1.00 0.00 C ATOM 239 CG LYS A 20 -14.049 -1.988 5.565 1.00 0.00 C ATOM 240 CD LYS A 20 -13.170 -3.210 5.844 1.00 0.00 C ATOM 241 CE LYS A 20 -13.526 -4.329 4.861 1.00 0.00 C ATOM 242 NZ LYS A 20 -14.184 -5.446 5.595 1.00 0.00 N ATOM 0 H LYS A 20 -15.358 0.890 3.965 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.553 -0.036 4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.934 -1.758 3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.266 -2.292 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.724 -1.146 6.176 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.083 -2.200 5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.117 -2.945 5.744 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.317 -3.551 6.869 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.191 -3.948 4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.626 -4.688 4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.077 -6.328 5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.740 -5.557 6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.195 -5.235 5.715 1.00 0.00 H new ATOM 256 N LEU A 21 -12.177 -0.226 1.900 1.00 0.00 N ATOM 257 CA LEU A 21 -11.898 0.055 0.461 1.00 0.00 C ATOM 258 C LEU A 21 -13.155 -0.184 -0.376 1.00 0.00 C ATOM 259 O LEU A 21 -13.560 -1.308 -0.604 1.00 0.00 O ATOM 260 CB LEU A 21 -10.783 -0.869 -0.032 1.00 0.00 C ATOM 261 CG LEU A 21 -9.423 -0.210 0.209 1.00 0.00 C ATOM 262 CD1 LEU A 21 -8.564 -1.120 1.089 1.00 0.00 C ATOM 263 CD2 LEU A 21 -8.722 0.009 -1.134 1.00 0.00 C ATOM 0 H LEU A 21 -11.432 -0.717 2.395 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.591 1.096 0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.832 -1.825 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.914 -1.078 -1.094 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.565 0.748 0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.595 -0.651 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.064 -1.280 2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.420 -2.078 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.753 0.478 -0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.579 -0.951 -1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.334 0.655 -1.763 1.00 0.00 H new ATOM 275 N ARG A 22 -13.773 0.867 -0.836 1.00 0.00 N ATOM 276 CA ARG A 22 -15.004 0.711 -1.660 1.00 0.00 C ATOM 277 C ARG A 22 -14.649 0.553 -3.149 1.00 0.00 C ATOM 278 O ARG A 22 -15.198 -0.303 -3.815 1.00 0.00 O ATOM 279 CB ARG A 22 -15.898 1.941 -1.480 1.00 0.00 C ATOM 280 CG ARG A 22 -17.353 1.552 -1.750 1.00 0.00 C ATOM 281 CD ARG A 22 -18.141 2.793 -2.179 1.00 0.00 C ATOM 282 NE ARG A 22 -19.576 2.617 -1.819 1.00 0.00 N ATOM 283 CZ ARG A 22 -20.455 2.365 -2.750 1.00 0.00 C ATOM 284 NH1 ARG A 22 -20.836 3.313 -3.562 1.00 0.00 N ATOM 285 NH2 ARG A 22 -20.953 1.165 -2.868 1.00 0.00 N ATOM 0 H ARG A 22 -13.478 1.830 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.530 -0.185 -1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.796 2.334 -0.468 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.589 2.733 -2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -17.399 0.791 -2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -17.797 1.118 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -17.738 3.680 -1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -18.041 2.948 -3.253 1.00 0.00 H new ATOM 0 HE ARG A 22 -19.871 2.693 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.447 4.251 -3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -21.523 3.116 -4.290 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.655 0.425 -2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -21.640 0.967 -3.595 1.00 0.00 H new ATOM 299 N PRO A 23 -13.757 1.382 -3.641 1.00 0.00 N ATOM 300 CA PRO A 23 -13.345 1.344 -5.058 1.00 0.00 C ATOM 301 C PRO A 23 -12.341 0.214 -5.306 1.00 0.00 C ATOM 302 O PRO A 23 -12.148 -0.655 -4.478 1.00 0.00 O ATOM 303 CB PRO A 23 -12.694 2.713 -5.281 1.00 0.00 C ATOM 304 CG PRO A 23 -12.261 3.223 -3.887 1.00 0.00 C ATOM 305 CD PRO A 23 -13.075 2.428 -2.849 1.00 0.00 C ATOM 0 HA PRO A 23 -14.177 1.155 -5.736 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.836 2.631 -5.948 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -13.395 3.405 -5.747 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.192 3.074 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.451 4.292 -3.790 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.429 1.992 -2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.792 3.066 -2.332 1.00 0.00 H new ATOM 313 N GLY A 24 -11.707 0.215 -6.449 1.00 0.00 N ATOM 314 CA GLY A 24 -10.724 -0.861 -6.761 1.00 0.00 C ATOM 315 C GLY A 24 -9.337 -0.462 -6.251 1.00 0.00 C ATOM 316 O GLY A 24 -8.329 -0.926 -6.746 1.00 0.00 O ATOM 0 H GLY A 24 -11.828 0.916 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.036 -1.797 -6.297 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.690 -1.034 -7.837 1.00 0.00 H new ATOM 320 N ALA A 25 -9.275 0.388 -5.265 1.00 0.00 N ATOM 321 CA ALA A 25 -7.949 0.806 -4.729 1.00 0.00 C ATOM 322 C ALA A 25 -7.350 -0.344 -3.914 1.00 0.00 C ATOM 323 O ALA A 25 -7.989 -1.353 -3.690 1.00 0.00 O ATOM 324 CB ALA A 25 -8.123 2.037 -3.841 1.00 0.00 C ATOM 0 H ALA A 25 -10.083 0.811 -4.808 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.279 1.053 -5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.153 2.343 -3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.550 2.851 -4.427 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.790 1.797 -3.013 1.00 0.00 H new ATOM 330 N GLN A 26 -6.128 -0.206 -3.476 1.00 0.00 N ATOM 331 CA GLN A 26 -5.492 -1.300 -2.686 1.00 0.00 C ATOM 332 C GLN A 26 -5.308 -0.859 -1.231 1.00 0.00 C ATOM 333 O GLN A 26 -4.950 -1.645 -0.377 1.00 0.00 O ATOM 334 CB GLN A 26 -4.128 -1.631 -3.292 1.00 0.00 C ATOM 335 CG GLN A 26 -4.125 -3.081 -3.775 1.00 0.00 C ATOM 336 CD GLN A 26 -4.617 -3.138 -5.223 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.659 -2.604 -5.543 1.00 0.00 O ATOM 338 NE2 GLN A 26 -3.905 -3.768 -6.116 1.00 0.00 N ATOM 0 H GLN A 26 -5.543 0.615 -3.630 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.133 -2.181 -2.712 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.914 -0.959 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.343 -1.481 -2.551 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.120 -3.497 -3.705 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.767 -3.689 -3.137 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.029 -4.216 -5.846 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.224 -3.812 -7.084 1.00 0.00 H new ATOM 347 N CYS A 27 -5.547 0.389 -0.943 1.00 0.00 N ATOM 348 CA CYS A 27 -5.381 0.873 0.458 1.00 0.00 C ATOM 349 C CYS A 27 -6.021 2.256 0.601 1.00 0.00 C ATOM 350 O CYS A 27 -5.827 3.130 -0.221 1.00 0.00 O ATOM 351 CB CYS A 27 -3.892 0.956 0.792 1.00 0.00 C ATOM 352 SG CYS A 27 -3.001 1.654 -0.616 1.00 0.00 S ATOM 0 H CYS A 27 -5.850 1.095 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.868 0.180 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.740 1.575 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.505 -0.035 1.027 1.00 0.00 H new ATOM 357 N GLY A 28 -6.787 2.457 1.638 1.00 0.00 N ATOM 358 CA GLY A 28 -7.444 3.778 1.837 1.00 0.00 C ATOM 359 C GLY A 28 -6.742 4.537 2.961 1.00 0.00 C ATOM 360 O GLY A 28 -7.201 5.571 3.404 1.00 0.00 O ATOM 0 H GLY A 28 -6.986 1.761 2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.405 4.357 0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.497 3.638 2.082 1.00 0.00 H new ATOM 364 N GLU A 29 -5.634 4.036 3.430 1.00 0.00 N ATOM 365 CA GLU A 29 -4.917 4.738 4.525 1.00 0.00 C ATOM 366 C GLU A 29 -3.509 4.159 4.686 1.00 0.00 C ATOM 367 O GLU A 29 -3.164 3.158 4.090 1.00 0.00 O ATOM 368 CB GLU A 29 -5.699 4.565 5.828 1.00 0.00 C ATOM 369 CG GLU A 29 -5.530 3.134 6.342 1.00 0.00 C ATOM 370 CD GLU A 29 -4.560 3.127 7.525 1.00 0.00 C ATOM 371 OE1 GLU A 29 -3.939 4.150 7.764 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.454 2.098 8.172 1.00 0.00 O ATOM 0 H GLU A 29 -5.197 3.174 3.103 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.835 5.798 4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.343 5.275 6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.755 4.780 5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.495 2.730 6.647 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.153 2.492 5.545 1.00 0.00 H new ATOM 379 N GLY A 30 -2.694 4.786 5.492 1.00 0.00 N ATOM 380 CA GLY A 30 -1.308 4.284 5.703 1.00 0.00 C ATOM 381 C GLY A 30 -0.315 5.254 5.072 1.00 0.00 C ATOM 382 O GLY A 30 -0.680 6.129 4.313 1.00 0.00 O ATOM 0 H GLY A 30 -2.932 5.629 6.015 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.105 4.181 6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.197 3.294 5.261 1.00 0.00 H new ATOM 386 N LEU A 31 0.942 5.097 5.371 1.00 0.00 N ATOM 387 CA LEU A 31 1.957 6.003 4.777 1.00 0.00 C ATOM 388 C LEU A 31 2.551 5.346 3.528 1.00 0.00 C ATOM 389 O LEU A 31 3.289 5.959 2.781 1.00 0.00 O ATOM 390 CB LEU A 31 3.067 6.326 5.792 1.00 0.00 C ATOM 391 CG LEU A 31 3.542 5.083 6.561 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.605 4.802 7.738 1.00 0.00 C ATOM 393 CD2 LEU A 31 3.594 3.866 5.632 1.00 0.00 C ATOM 0 H LEU A 31 1.309 4.382 5.999 1.00 0.00 H new ATOM 0 HA LEU A 31 1.475 6.941 4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.914 6.772 5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.702 7.070 6.500 1.00 0.00 H new ATOM 0 HG LEU A 31 4.545 5.274 6.943 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.951 3.919 8.276 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.600 5.659 8.412 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.595 4.628 7.366 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.932 2.995 6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.600 3.674 5.228 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.287 4.062 4.814 1.00 0.00 H new ATOM 405 N CYS A 32 2.225 4.102 3.292 1.00 0.00 N ATOM 406 CA CYS A 32 2.755 3.401 2.090 1.00 0.00 C ATOM 407 C CYS A 32 1.672 3.358 1.013 1.00 0.00 C ATOM 408 O CYS A 32 1.811 2.689 0.009 1.00 0.00 O ATOM 409 CB CYS A 32 3.146 1.969 2.459 1.00 0.00 C ATOM 410 SG CYS A 32 4.581 1.992 3.558 1.00 0.00 S ATOM 0 H CYS A 32 1.612 3.541 3.884 1.00 0.00 H new ATOM 0 HA CYS A 32 3.630 3.935 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.310 1.468 2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.376 1.401 1.558 1.00 0.00 H new ATOM 415 N CYS A 33 0.589 4.055 1.215 1.00 0.00 N ATOM 416 CA CYS A 33 -0.500 4.036 0.201 1.00 0.00 C ATOM 417 C CYS A 33 -0.412 5.283 -0.682 1.00 0.00 C ATOM 418 O CYS A 33 -0.735 6.378 -0.266 1.00 0.00 O ATOM 419 CB CYS A 33 -1.861 4.000 0.899 1.00 0.00 C ATOM 420 SG CYS A 33 -3.138 3.645 -0.326 1.00 0.00 S ATOM 0 H CYS A 33 0.412 4.635 2.035 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.389 3.147 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.865 3.238 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.060 4.955 1.385 1.00 0.00 H new ATOM 425 N GLU A 34 0.013 5.119 -1.904 1.00 0.00 N ATOM 426 CA GLU A 34 0.113 6.285 -2.825 1.00 0.00 C ATOM 427 C GLU A 34 -1.005 6.187 -3.863 1.00 0.00 C ATOM 428 O GLU A 34 -1.144 5.190 -4.544 1.00 0.00 O ATOM 429 CB GLU A 34 1.471 6.267 -3.529 1.00 0.00 C ATOM 430 CG GLU A 34 1.976 7.701 -3.698 1.00 0.00 C ATOM 431 CD GLU A 34 2.409 8.253 -2.339 1.00 0.00 C ATOM 432 OE1 GLU A 34 1.969 7.715 -1.335 1.00 0.00 O ATOM 433 OE2 GLU A 34 3.172 9.204 -2.324 1.00 0.00 O ATOM 0 H GLU A 34 0.296 4.225 -2.305 1.00 0.00 H new ATOM 0 HA GLU A 34 0.017 7.213 -2.262 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.186 5.684 -2.948 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.382 5.784 -4.502 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.814 7.723 -4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.191 8.327 -4.123 1.00 0.00 H new ATOM 440 N GLN A 35 -1.814 7.202 -3.982 1.00 0.00 N ATOM 441 CA GLN A 35 -2.928 7.145 -4.968 1.00 0.00 C ATOM 442 C GLN A 35 -3.847 5.979 -4.601 1.00 0.00 C ATOM 443 O GLN A 35 -4.413 5.323 -5.453 1.00 0.00 O ATOM 444 CB GLN A 35 -2.362 6.929 -6.373 1.00 0.00 C ATOM 445 CG GLN A 35 -3.365 7.432 -7.413 1.00 0.00 C ATOM 446 CD GLN A 35 -4.239 6.269 -7.886 1.00 0.00 C ATOM 447 OE1 GLN A 35 -3.671 5.183 -8.332 1.00 0.00 O flip ATOM 448 NE2 GLN A 35 -5.451 6.349 -7.847 1.00 0.00 N flip ATOM 0 H GLN A 35 -1.753 8.065 -3.442 1.00 0.00 H new ATOM 0 HA GLN A 35 -3.487 8.080 -4.951 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.415 7.459 -6.480 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.155 5.871 -6.534 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.987 8.217 -6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.837 7.871 -8.259 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.895 7.198 -7.498 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.024 5.567 -8.163 1.00 0.00 H new ATOM 457 N CYS A 36 -3.988 5.714 -3.330 1.00 0.00 N ATOM 458 CA CYS A 36 -4.857 4.589 -2.884 1.00 0.00 C ATOM 459 C CYS A 36 -4.279 3.263 -3.384 1.00 0.00 C ATOM 460 O CYS A 36 -4.983 2.282 -3.516 1.00 0.00 O ATOM 461 CB CYS A 36 -6.268 4.762 -3.438 1.00 0.00 C ATOM 462 SG CYS A 36 -7.209 5.860 -2.361 1.00 0.00 S ATOM 0 H CYS A 36 -3.535 6.233 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.897 4.587 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.226 5.173 -4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.763 3.794 -3.509 1.00 0.00 H new ATOM 467 N LYS A 37 -3.005 3.223 -3.665 1.00 0.00 N ATOM 468 CA LYS A 37 -2.392 1.957 -4.159 1.00 0.00 C ATOM 469 C LYS A 37 -1.232 1.556 -3.246 1.00 0.00 C ATOM 470 O LYS A 37 -0.437 2.378 -2.837 1.00 0.00 O ATOM 471 CB LYS A 37 -1.870 2.165 -5.581 1.00 0.00 C ATOM 472 CG LYS A 37 -2.972 2.782 -6.447 1.00 0.00 C ATOM 473 CD LYS A 37 -3.620 1.690 -7.300 1.00 0.00 C ATOM 474 CE LYS A 37 -2.638 1.238 -8.382 1.00 0.00 C ATOM 475 NZ LYS A 37 -3.152 1.650 -9.720 1.00 0.00 N ATOM 0 H LYS A 37 -2.363 4.011 -3.574 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.144 1.168 -4.157 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.997 2.817 -5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.550 1.213 -6.005 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.722 3.258 -5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.554 3.559 -7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.902 0.844 -6.674 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.535 2.066 -7.758 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.657 1.679 -8.205 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.512 0.156 -8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.486 1.344 -10.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.079 1.209 -9.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.250 2.685 -9.751 1.00 0.00 H new ATOM 489 N PHE A 38 -1.126 0.293 -2.929 1.00 0.00 N ATOM 490 CA PHE A 38 -0.014 -0.163 -2.050 1.00 0.00 C ATOM 491 C PHE A 38 1.323 0.275 -2.652 1.00 0.00 C ATOM 492 O PHE A 38 1.785 -0.286 -3.624 1.00 0.00 O ATOM 493 CB PHE A 38 -0.039 -1.690 -1.945 1.00 0.00 C ATOM 494 CG PHE A 38 -1.049 -2.115 -0.906 1.00 0.00 C ATOM 495 CD1 PHE A 38 -1.023 -1.548 0.373 1.00 0.00 C ATOM 496 CD2 PHE A 38 -2.011 -3.082 -1.222 1.00 0.00 C ATOM 497 CE1 PHE A 38 -1.959 -1.946 1.336 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.947 -3.481 -0.260 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.920 -2.912 1.019 1.00 0.00 C ATOM 0 H PHE A 38 -1.762 -0.441 -3.241 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.134 0.275 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.292 -2.126 -2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.950 -2.061 -1.677 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.281 -0.803 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.031 -3.521 -2.209 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.939 -1.507 2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.689 -4.227 -0.504 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.642 -3.219 1.761 1.00 0.00 H new ATOM 509 N SER A 39 1.949 1.271 -2.085 1.00 0.00 N ATOM 510 CA SER A 39 3.256 1.731 -2.636 1.00 0.00 C ATOM 511 C SER A 39 4.129 0.514 -2.942 1.00 0.00 C ATOM 512 O SER A 39 3.846 -0.586 -2.512 1.00 0.00 O ATOM 513 CB SER A 39 3.964 2.618 -1.608 1.00 0.00 C ATOM 514 OG SER A 39 5.119 3.193 -2.202 1.00 0.00 O ATOM 0 H SER A 39 1.614 1.783 -1.269 1.00 0.00 H new ATOM 0 HA SER A 39 3.086 2.302 -3.549 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.290 3.402 -1.261 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.245 2.030 -0.734 1.00 0.00 H new ATOM 0 HG SER A 39 4.855 3.732 -2.976 1.00 0.00 H new ATOM 520 N ARG A 40 5.188 0.698 -3.683 1.00 0.00 N ATOM 521 CA ARG A 40 6.073 -0.455 -4.014 1.00 0.00 C ATOM 522 C ARG A 40 7.036 -0.709 -2.853 1.00 0.00 C ATOM 523 O ARG A 40 7.493 0.210 -2.201 1.00 0.00 O ATOM 524 CB ARG A 40 6.873 -0.141 -5.281 1.00 0.00 C ATOM 525 CG ARG A 40 5.915 0.256 -6.404 1.00 0.00 C ATOM 526 CD ARG A 40 6.527 -0.127 -7.753 1.00 0.00 C ATOM 527 NE ARG A 40 7.787 0.639 -7.959 1.00 0.00 N ATOM 528 CZ ARG A 40 8.796 0.085 -8.573 1.00 0.00 C ATOM 529 NH1 ARG A 40 8.585 -0.802 -9.507 1.00 0.00 N ATOM 530 NH2 ARG A 40 10.018 0.416 -8.252 1.00 0.00 N ATOM 0 H ARG A 40 5.478 1.595 -4.073 1.00 0.00 H new ATOM 0 HA ARG A 40 5.463 -1.343 -4.182 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.578 0.667 -5.088 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.459 -1.011 -5.579 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.956 -0.244 -6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.723 1.328 -6.371 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.730 -1.197 -7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.823 0.086 -8.558 1.00 0.00 H new ATOM 0 HE ARG A 40 7.861 1.598 -7.620 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.631 -1.062 -9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.374 -1.235 -9.987 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.184 1.108 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.807 -0.017 -8.732 1.00 0.00 H new ATOM 544 N ALA A 41 7.352 -1.948 -2.590 1.00 0.00 N ATOM 545 CA ALA A 41 8.286 -2.256 -1.471 1.00 0.00 C ATOM 546 C ALA A 41 9.509 -1.347 -1.570 1.00 0.00 C ATOM 547 O ALA A 41 9.721 -0.679 -2.563 1.00 0.00 O ATOM 548 CB ALA A 41 8.728 -3.718 -1.561 1.00 0.00 C ATOM 0 H ALA A 41 7.004 -2.759 -3.101 1.00 0.00 H new ATOM 0 HA ALA A 41 7.782 -2.089 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.411 -3.943 -0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.855 -4.367 -1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.233 -3.887 -2.512 1.00 0.00 H new ATOM 554 N GLY A 42 10.314 -1.309 -0.545 1.00 0.00 N ATOM 555 CA GLY A 42 11.513 -0.432 -0.584 1.00 0.00 C ATOM 556 C GLY A 42 11.055 1.025 -0.515 1.00 0.00 C ATOM 557 O GLY A 42 11.759 1.927 -0.921 1.00 0.00 O ATOM 0 H GLY A 42 10.193 -1.846 0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.176 -0.660 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.080 -0.607 -1.498 1.00 0.00 H new ATOM 561 N LYS A 43 9.873 1.258 -0.008 1.00 0.00 N ATOM 562 CA LYS A 43 9.368 2.662 0.077 1.00 0.00 C ATOM 563 C LYS A 43 9.547 3.184 1.506 1.00 0.00 C ATOM 564 O LYS A 43 8.945 2.694 2.437 1.00 0.00 O ATOM 565 CB LYS A 43 7.886 2.697 -0.315 1.00 0.00 C ATOM 566 CG LYS A 43 7.240 3.995 0.180 1.00 0.00 C ATOM 567 CD LYS A 43 7.883 5.191 -0.526 1.00 0.00 C ATOM 568 CE LYS A 43 6.868 6.332 -0.620 1.00 0.00 C ATOM 569 NZ LYS A 43 6.154 6.255 -1.927 1.00 0.00 N ATOM 0 H LYS A 43 9.239 0.543 0.349 1.00 0.00 H new ATOM 0 HA LYS A 43 9.932 3.297 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.787 2.622 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.369 1.838 0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.168 3.977 -0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.365 4.087 1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.766 5.519 0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.216 4.903 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.154 6.267 0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.375 7.293 -0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.353 6.919 -1.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.809 6.505 -2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.802 5.288 -2.074 1.00 0.00 H new ATOM 583 N ILE A 44 10.377 4.176 1.680 1.00 0.00 N ATOM 584 CA ILE A 44 10.613 4.729 3.045 1.00 0.00 C ATOM 585 C ILE A 44 9.278 5.013 3.744 1.00 0.00 C ATOM 586 O ILE A 44 8.602 5.978 3.450 1.00 0.00 O ATOM 587 CB ILE A 44 11.417 6.028 2.925 1.00 0.00 C ATOM 588 CG1 ILE A 44 11.815 6.514 4.321 1.00 0.00 C ATOM 589 CG2 ILE A 44 10.566 7.097 2.240 1.00 0.00 C ATOM 590 CD1 ILE A 44 12.579 5.407 5.050 1.00 0.00 C ATOM 0 H ILE A 44 10.904 4.629 0.933 1.00 0.00 H new ATOM 0 HA ILE A 44 11.168 4.001 3.636 1.00 0.00 H new ATOM 0 HB ILE A 44 12.314 5.843 2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.435 7.407 4.243 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.926 6.791 4.888 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.140 8.020 2.156 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.282 6.754 1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.668 7.281 2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.862 5.754 6.044 1.00 0.00 H new ATOM 0 HD12 ILE A 44 11.944 4.526 5.140 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.476 5.152 4.486 1.00 0.00 H new ATOM 602 N CYS A 45 8.902 4.175 4.677 1.00 0.00 N ATOM 603 CA CYS A 45 7.617 4.392 5.409 1.00 0.00 C ATOM 604 C CYS A 45 7.907 5.017 6.776 1.00 0.00 C ATOM 605 O CYS A 45 7.016 5.485 7.458 1.00 0.00 O ATOM 606 CB CYS A 45 6.897 3.054 5.589 1.00 0.00 C ATOM 607 SG CYS A 45 7.766 2.043 6.816 1.00 0.00 S ATOM 0 H CYS A 45 9.429 3.350 4.963 1.00 0.00 H new ATOM 0 HA CYS A 45 6.980 5.065 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.869 3.225 5.909 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.851 2.525 4.637 1.00 0.00 H new ATOM 612 N ARG A 46 9.150 5.037 7.178 1.00 0.00 N ATOM 613 CA ARG A 46 9.504 5.642 8.495 1.00 0.00 C ATOM 614 C ARG A 46 10.988 6.013 8.488 1.00 0.00 C ATOM 615 O ARG A 46 11.685 5.795 7.517 1.00 0.00 O ATOM 616 CB ARG A 46 9.234 4.636 9.618 1.00 0.00 C ATOM 617 CG ARG A 46 7.906 4.974 10.303 1.00 0.00 C ATOM 618 CD ARG A 46 7.515 3.838 11.252 1.00 0.00 C ATOM 619 NE ARG A 46 7.471 4.348 12.653 1.00 0.00 N ATOM 620 CZ ARG A 46 6.464 4.046 13.428 1.00 0.00 C ATOM 621 NH1 ARG A 46 5.749 2.981 13.185 1.00 0.00 N ATOM 622 NH2 ARG A 46 6.174 4.809 14.445 1.00 0.00 N ATOM 0 H ARG A 46 9.937 4.660 6.650 1.00 0.00 H new ATOM 0 HA ARG A 46 8.899 6.533 8.663 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.199 3.625 9.213 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.046 4.660 10.345 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.998 5.909 10.856 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.127 5.122 9.555 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.542 3.434 10.971 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.233 3.022 11.174 1.00 0.00 H new ATOM 0 HE ARG A 46 8.228 4.933 13.006 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.977 2.384 12.390 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.963 2.746 13.791 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.733 5.641 14.635 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.388 4.574 15.051 1.00 0.00 H new ATOM 636 N ILE A 47 11.479 6.572 9.559 1.00 0.00 N ATOM 637 CA ILE A 47 12.919 6.953 9.600 1.00 0.00 C ATOM 638 C ILE A 47 13.557 6.409 10.885 1.00 0.00 C ATOM 639 O ILE A 47 12.932 6.404 11.927 1.00 0.00 O ATOM 640 CB ILE A 47 13.042 8.484 9.559 1.00 0.00 C ATOM 641 CG1 ILE A 47 14.399 8.872 8.968 1.00 0.00 C ATOM 642 CG2 ILE A 47 12.921 9.064 10.974 1.00 0.00 C ATOM 643 CD1 ILE A 47 14.356 10.328 8.502 1.00 0.00 C ATOM 0 H ILE A 47 10.948 6.781 10.405 1.00 0.00 H new ATOM 0 HA ILE A 47 13.436 6.529 8.739 1.00 0.00 H new ATOM 0 HB ILE A 47 12.240 8.886 8.939 1.00 0.00 H new ATOM 0 HG12 ILE A 47 15.183 8.741 9.714 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.643 8.218 8.131 1.00 0.00 H new ATOM 0 HG21 ILE A 47 13.010 10.150 10.931 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.952 8.796 11.396 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.715 8.660 11.602 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.323 10.604 8.081 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.583 10.444 7.742 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.131 10.975 9.350 1.00 0.00 H new ATOM 655 N PRO A 48 14.788 5.978 10.773 1.00 0.00 N ATOM 656 CA PRO A 48 15.539 5.442 11.917 1.00 0.00 C ATOM 657 C PRO A 48 16.066 6.588 12.785 1.00 0.00 C ATOM 658 O PRO A 48 16.041 7.738 12.392 1.00 0.00 O ATOM 659 CB PRO A 48 16.689 4.677 11.262 1.00 0.00 C ATOM 660 CG PRO A 48 16.865 5.277 9.847 1.00 0.00 C ATOM 661 CD PRO A 48 15.541 5.984 9.502 1.00 0.00 C ATOM 0 HA PRO A 48 14.938 4.813 12.574 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.605 4.780 11.844 1.00 0.00 H new ATOM 0 HB3 PRO A 48 16.465 3.612 11.207 1.00 0.00 H new ATOM 0 HG2 PRO A 48 17.697 5.981 9.825 1.00 0.00 H new ATOM 0 HG3 PRO A 48 17.088 4.496 9.120 1.00 0.00 H new ATOM 0 HD2 PRO A 48 15.713 6.999 9.145 1.00 0.00 H new ATOM 0 HD3 PRO A 48 15.001 5.457 8.716 1.00 0.00 H new ATOM 669 N ARG A 49 16.535 6.286 13.962 1.00 0.00 N ATOM 670 CA ARG A 49 17.057 7.359 14.852 1.00 0.00 C ATOM 671 C ARG A 49 18.538 7.113 15.156 1.00 0.00 C ATOM 672 O ARG A 49 19.072 7.615 16.126 1.00 0.00 O ATOM 673 CB ARG A 49 16.263 7.365 16.160 1.00 0.00 C ATOM 674 CG ARG A 49 14.776 7.544 15.852 1.00 0.00 C ATOM 675 CD ARG A 49 14.430 9.035 15.854 1.00 0.00 C ATOM 676 NE ARG A 49 13.724 9.379 17.120 1.00 0.00 N ATOM 677 CZ ARG A 49 14.392 9.872 18.128 1.00 0.00 C ATOM 678 NH1 ARG A 49 15.223 10.861 17.941 1.00 0.00 N ATOM 679 NH2 ARG A 49 14.228 9.375 19.323 1.00 0.00 N ATOM 0 H ARG A 49 16.580 5.342 14.347 1.00 0.00 H new ATOM 0 HA ARG A 49 16.950 8.322 14.352 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.424 6.432 16.700 1.00 0.00 H new ATOM 0 HB3 ARG A 49 16.611 8.171 16.806 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.539 7.106 14.882 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.174 7.019 16.594 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.338 9.630 15.758 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.800 9.274 14.997 1.00 0.00 H new ATOM 0 HE ARG A 49 12.718 9.229 17.199 1.00 0.00 H new ATOM 0 HH11 ARG A 49 15.351 11.250 17.007 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.744 11.245 18.729 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.579 8.602 19.469 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.749 9.759 20.111 1.00 0.00 H new ATOM 693 N GLY A 50 19.212 6.351 14.335 1.00 0.00 N ATOM 694 CA GLY A 50 20.658 6.091 14.587 1.00 0.00 C ATOM 695 C GLY A 50 20.956 4.594 14.453 1.00 0.00 C ATOM 696 O GLY A 50 21.328 4.118 13.399 1.00 0.00 O ATOM 0 H GLY A 50 18.826 5.900 13.506 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.265 6.655 13.879 1.00 0.00 H new ATOM 0 HA3 GLY A 50 20.929 6.436 15.585 1.00 0.00 H new ATOM 700 N ASP A 51 20.809 3.853 15.517 1.00 0.00 N ATOM 701 CA ASP A 51 21.097 2.391 15.457 1.00 0.00 C ATOM 702 C ASP A 51 19.965 1.661 14.727 1.00 0.00 C ATOM 703 O ASP A 51 19.984 0.454 14.591 1.00 0.00 O ATOM 704 CB ASP A 51 21.225 1.842 16.879 1.00 0.00 C ATOM 705 CG ASP A 51 19.900 2.030 17.619 1.00 0.00 C ATOM 706 OD1 ASP A 51 18.932 2.404 16.978 1.00 0.00 O ATOM 707 OD2 ASP A 51 19.875 1.795 18.817 1.00 0.00 O ATOM 0 H ASP A 51 20.502 4.197 16.427 1.00 0.00 H new ATOM 0 HA ASP A 51 22.029 2.232 14.915 1.00 0.00 H new ATOM 0 HB2 ASP A 51 21.491 0.785 16.850 1.00 0.00 H new ATOM 0 HB3 ASP A 51 22.026 2.358 17.409 1.00 0.00 H new ATOM 712 N MET A 52 18.981 2.378 14.258 1.00 0.00 N ATOM 713 CA MET A 52 17.856 1.711 13.541 1.00 0.00 C ATOM 714 C MET A 52 18.018 1.912 12.029 1.00 0.00 C ATOM 715 O MET A 52 18.515 2.930 11.593 1.00 0.00 O ATOM 716 CB MET A 52 16.528 2.321 13.993 1.00 0.00 C ATOM 717 CG MET A 52 15.948 1.493 15.142 1.00 0.00 C ATOM 718 SD MET A 52 14.810 0.252 14.476 1.00 0.00 S ATOM 719 CE MET A 52 13.318 1.276 14.494 1.00 0.00 C ATOM 0 H MET A 52 18.907 3.392 14.339 1.00 0.00 H new ATOM 0 HA MET A 52 17.865 0.645 13.770 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.680 3.351 14.314 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.826 2.347 13.160 1.00 0.00 H new ATOM 0 HG2 MET A 52 16.751 1.006 15.695 1.00 0.00 H new ATOM 0 HG3 MET A 52 15.425 2.142 15.844 1.00 0.00 H new ATOM 0 HE1 MET A 52 12.475 0.698 14.115 1.00 0.00 H new ATOM 0 HE2 MET A 52 13.109 1.596 15.515 1.00 0.00 H new ATOM 0 HE3 MET A 52 13.470 2.152 13.863 1.00 0.00 H new ATOM 729 N PRO A 53 17.590 0.929 11.277 1.00 0.00 N ATOM 730 CA PRO A 53 17.664 0.963 9.805 1.00 0.00 C ATOM 731 C PRO A 53 16.494 1.771 9.233 1.00 0.00 C ATOM 732 O PRO A 53 15.548 2.086 9.929 1.00 0.00 O ATOM 733 CB PRO A 53 17.540 -0.511 9.410 1.00 0.00 C ATOM 734 CG PRO A 53 16.837 -1.223 10.592 1.00 0.00 C ATOM 735 CD PRO A 53 17.004 -0.311 11.823 1.00 0.00 C ATOM 0 HA PRO A 53 18.575 1.430 9.431 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.962 -0.620 8.492 1.00 0.00 H new ATOM 0 HB3 PRO A 53 18.521 -0.947 9.222 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.782 -1.387 10.372 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.281 -2.202 10.773 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.048 -0.119 12.309 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.656 -0.765 12.570 1.00 0.00 H new ATOM 743 N ASP A 54 16.543 2.103 7.971 1.00 0.00 N ATOM 744 CA ASP A 54 15.426 2.880 7.361 1.00 0.00 C ATOM 745 C ASP A 54 14.213 1.963 7.184 1.00 0.00 C ATOM 746 O ASP A 54 14.347 0.793 6.889 1.00 0.00 O ATOM 747 CB ASP A 54 15.863 3.414 5.995 1.00 0.00 C ATOM 748 CG ASP A 54 17.079 4.328 6.166 1.00 0.00 C ATOM 749 OD1 ASP A 54 18.060 3.874 6.729 1.00 0.00 O ATOM 750 OD2 ASP A 54 17.004 5.464 5.730 1.00 0.00 O ATOM 0 H ASP A 54 17.307 1.870 7.337 1.00 0.00 H new ATOM 0 HA ASP A 54 15.164 3.715 8.010 1.00 0.00 H new ATOM 0 HB2 ASP A 54 16.109 2.585 5.331 1.00 0.00 H new ATOM 0 HB3 ASP A 54 15.045 3.964 5.529 1.00 0.00 H new ATOM 755 N ASP A 55 13.029 2.484 7.361 1.00 0.00 N ATOM 756 CA ASP A 55 11.812 1.636 7.200 1.00 0.00 C ATOM 757 C ASP A 55 11.292 1.755 5.765 1.00 0.00 C ATOM 758 O ASP A 55 10.933 2.823 5.314 1.00 0.00 O ATOM 759 CB ASP A 55 10.728 2.107 8.172 1.00 0.00 C ATOM 760 CG ASP A 55 11.279 2.092 9.601 1.00 0.00 C ATOM 761 OD1 ASP A 55 12.400 2.537 9.787 1.00 0.00 O ATOM 762 OD2 ASP A 55 10.572 1.635 10.483 1.00 0.00 O ATOM 0 H ASP A 55 12.851 3.457 7.609 1.00 0.00 H new ATOM 0 HA ASP A 55 12.065 0.597 7.412 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.400 3.113 7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.855 1.458 8.101 1.00 0.00 H new ATOM 767 N ARG A 56 11.250 0.667 5.043 1.00 0.00 N ATOM 768 CA ARG A 56 10.759 0.723 3.636 1.00 0.00 C ATOM 769 C ARG A 56 9.517 -0.154 3.482 1.00 0.00 C ATOM 770 O ARG A 56 9.485 -1.287 3.919 1.00 0.00 O ATOM 771 CB ARG A 56 11.851 0.222 2.696 1.00 0.00 C ATOM 772 CG ARG A 56 13.141 1.009 2.938 1.00 0.00 C ATOM 773 CD ARG A 56 13.660 1.559 1.609 1.00 0.00 C ATOM 774 NE ARG A 56 15.123 1.811 1.715 1.00 0.00 N ATOM 775 CZ ARG A 56 15.609 2.982 1.404 1.00 0.00 C ATOM 776 NH1 ARG A 56 15.618 3.942 2.287 1.00 0.00 N ATOM 777 NH2 ARG A 56 16.082 3.192 0.206 1.00 0.00 N ATOM 0 H ARG A 56 11.534 -0.257 5.367 1.00 0.00 H new ATOM 0 HA ARG A 56 10.504 1.753 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.026 -0.841 2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.533 0.336 1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.955 1.827 3.634 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.892 0.365 3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.459 0.850 0.806 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.138 2.482 1.356 1.00 0.00 H new ATOM 0 HE ARG A 56 15.746 1.068 2.031 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.245 3.778 3.222 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.998 4.856 2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 56 16.071 2.442 -0.485 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.462 4.106 -0.039 1.00 0.00 H new ATOM 791 N CYS A 57 8.496 0.359 2.850 1.00 0.00 N ATOM 792 CA CYS A 57 7.261 -0.445 2.656 1.00 0.00 C ATOM 793 C CYS A 57 7.628 -1.765 1.995 1.00 0.00 C ATOM 794 O CYS A 57 8.648 -1.875 1.340 1.00 0.00 O ATOM 795 CB CYS A 57 6.288 0.308 1.751 1.00 0.00 C ATOM 796 SG CYS A 57 6.158 2.023 2.301 1.00 0.00 S ATOM 0 H CYS A 57 8.466 1.301 2.460 1.00 0.00 H new ATOM 0 HA CYS A 57 6.792 -0.624 3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.633 0.272 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.308 -0.169 1.777 1.00 0.00 H new ATOM 801 N THR A 58 6.801 -2.761 2.163 1.00 0.00 N ATOM 802 CA THR A 58 7.081 -4.087 1.552 1.00 0.00 C ATOM 803 C THR A 58 6.427 -4.167 0.171 1.00 0.00 C ATOM 804 O THR A 58 6.543 -5.156 -0.524 1.00 0.00 O ATOM 805 CB THR A 58 6.511 -5.183 2.455 1.00 0.00 C ATOM 806 OG1 THR A 58 5.137 -5.378 2.151 1.00 0.00 O ATOM 807 CG2 THR A 58 6.657 -4.764 3.919 1.00 0.00 C ATOM 0 H THR A 58 5.937 -2.710 2.702 1.00 0.00 H new ATOM 0 HA THR A 58 8.157 -4.221 1.445 1.00 0.00 H new ATOM 0 HB THR A 58 7.055 -6.113 2.288 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.771 -6.081 2.727 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.251 -5.544 4.563 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.711 -4.614 4.151 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.113 -3.835 4.088 1.00 0.00 H new ATOM 815 N GLY A 59 5.741 -3.134 -0.235 1.00 0.00 N ATOM 816 CA GLY A 59 5.084 -3.156 -1.572 1.00 0.00 C ATOM 817 C GLY A 59 3.626 -3.592 -1.417 1.00 0.00 C ATOM 818 O GLY A 59 2.818 -3.420 -2.308 1.00 0.00 O ATOM 0 H GLY A 59 5.607 -2.276 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.132 -2.168 -2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.611 -3.841 -2.237 1.00 0.00 H new ATOM 822 N GLN A 60 3.284 -4.157 -0.290 1.00 0.00 N ATOM 823 CA GLN A 60 1.879 -4.606 -0.081 1.00 0.00 C ATOM 824 C GLN A 60 1.327 -4.003 1.214 1.00 0.00 C ATOM 825 O GLN A 60 0.137 -4.034 1.463 1.00 0.00 O ATOM 826 CB GLN A 60 1.844 -6.134 0.015 1.00 0.00 C ATOM 827 CG GLN A 60 2.074 -6.737 -1.372 1.00 0.00 C ATOM 828 CD GLN A 60 0.753 -6.764 -2.143 1.00 0.00 C ATOM 829 OE1 GLN A 60 -0.267 -7.153 -1.614 1.00 0.00 O ATOM 830 NE2 GLN A 60 0.731 -6.361 -3.385 1.00 0.00 N ATOM 0 H GLN A 60 3.916 -4.326 0.493 1.00 0.00 H new ATOM 0 HA GLN A 60 1.267 -4.275 -0.920 1.00 0.00 H new ATOM 0 HB2 GLN A 60 2.610 -6.483 0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.883 -6.462 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.813 -6.150 -1.917 1.00 0.00 H new ATOM 0 HG3 GLN A 60 2.474 -7.747 -1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.588 -6.034 -3.830 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.144 -6.373 -3.910 1.00 0.00 H new ATOM 839 N SER A 61 2.174 -3.456 2.045 1.00 0.00 N ATOM 840 CA SER A 61 1.679 -2.862 3.320 1.00 0.00 C ATOM 841 C SER A 61 1.263 -1.406 3.089 1.00 0.00 C ATOM 842 O SER A 61 1.969 -0.642 2.462 1.00 0.00 O ATOM 843 CB SER A 61 2.789 -2.913 4.370 1.00 0.00 C ATOM 844 OG SER A 61 3.037 -4.265 4.727 1.00 0.00 O ATOM 0 H SER A 61 3.181 -3.395 1.897 1.00 0.00 H new ATOM 0 HA SER A 61 0.817 -3.431 3.670 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.698 -2.456 3.978 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.499 -2.340 5.251 1.00 0.00 H new ATOM 0 HG SER A 61 3.494 -4.296 5.593 1.00 0.00 H new ATOM 850 N ALA A 62 0.123 -1.013 3.598 1.00 0.00 N ATOM 851 CA ALA A 62 -0.331 0.395 3.412 1.00 0.00 C ATOM 852 C ALA A 62 0.311 1.274 4.484 1.00 0.00 C ATOM 853 O ALA A 62 0.853 2.322 4.200 1.00 0.00 O ATOM 854 CB ALA A 62 -1.852 0.471 3.545 1.00 0.00 C ATOM 0 H ALA A 62 -0.511 -1.606 4.133 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.038 0.741 2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.178 1.502 3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.316 -0.160 2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.148 0.125 4.535 1.00 0.00 H new ATOM 860 N ASP A 63 0.255 0.852 5.716 1.00 0.00 N ATOM 861 CA ASP A 63 0.868 1.661 6.805 1.00 0.00 C ATOM 862 C ASP A 63 2.366 1.363 6.863 1.00 0.00 C ATOM 863 O ASP A 63 2.893 0.638 6.043 1.00 0.00 O ATOM 864 CB ASP A 63 0.220 1.293 8.141 1.00 0.00 C ATOM 865 CG ASP A 63 -1.294 1.175 7.961 1.00 0.00 C ATOM 866 OD1 ASP A 63 -1.803 1.733 7.003 1.00 0.00 O ATOM 867 OD2 ASP A 63 -1.922 0.529 8.787 1.00 0.00 O ATOM 0 H ASP A 63 -0.188 -0.017 6.015 1.00 0.00 H new ATOM 0 HA ASP A 63 0.711 2.722 6.610 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.627 0.351 8.507 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.449 2.052 8.889 1.00 0.00 H new ATOM 872 N CYS A 64 3.057 1.912 7.821 1.00 0.00 N ATOM 873 CA CYS A 64 4.520 1.653 7.925 1.00 0.00 C ATOM 874 C CYS A 64 4.773 0.614 9.017 1.00 0.00 C ATOM 875 O CYS A 64 4.634 0.902 10.190 1.00 0.00 O ATOM 876 CB CYS A 64 5.251 2.956 8.262 1.00 0.00 C ATOM 877 SG CYS A 64 6.993 2.605 8.600 1.00 0.00 S ATOM 0 H CYS A 64 2.673 2.529 8.537 1.00 0.00 H new ATOM 0 HA CYS A 64 4.893 1.274 6.974 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.165 3.658 7.432 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.790 3.430 9.129 1.00 0.00 H new ATOM 882 N PRO A 65 5.129 -0.569 8.590 1.00 0.00 N ATOM 883 CA PRO A 65 5.401 -1.689 9.500 1.00 0.00 C ATOM 884 C PRO A 65 6.780 -1.547 10.155 1.00 0.00 C ATOM 885 O PRO A 65 7.524 -0.632 9.870 1.00 0.00 O ATOM 886 CB PRO A 65 5.365 -2.907 8.578 1.00 0.00 C ATOM 887 CG PRO A 65 5.625 -2.397 7.147 1.00 0.00 C ATOM 888 CD PRO A 65 5.297 -0.901 7.156 1.00 0.00 C ATOM 0 HA PRO A 65 4.688 -1.749 10.322 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.121 -3.635 8.871 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.399 -3.408 8.639 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.662 -2.566 6.857 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.002 -2.927 6.426 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.098 -0.316 6.704 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.390 -0.690 6.590 1.00 0.00 H new ATOM 896 N ARG A 66 7.119 -2.457 11.029 1.00 0.00 N ATOM 897 CA ARG A 66 8.444 -2.392 11.706 1.00 0.00 C ATOM 898 C ARG A 66 9.063 -3.792 11.734 1.00 0.00 C ATOM 899 O ARG A 66 8.371 -4.787 11.634 1.00 0.00 O ATOM 900 CB ARG A 66 8.261 -1.885 13.138 1.00 0.00 C ATOM 901 CG ARG A 66 7.474 -2.917 13.948 1.00 0.00 C ATOM 902 CD ARG A 66 7.292 -2.412 15.381 1.00 0.00 C ATOM 903 NE ARG A 66 6.157 -1.447 15.427 1.00 0.00 N ATOM 904 CZ ARG A 66 5.096 -1.717 16.136 1.00 0.00 C ATOM 905 NH1 ARG A 66 5.207 -1.953 17.415 1.00 0.00 N ATOM 906 NH2 ARG A 66 3.922 -1.756 15.566 1.00 0.00 N ATOM 0 H ARG A 66 6.532 -3.245 11.303 1.00 0.00 H new ATOM 0 HA ARG A 66 9.101 -1.712 11.164 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.233 -1.709 13.600 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.733 -0.931 13.133 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.502 -3.092 13.487 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.002 -3.871 13.952 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.099 -3.249 16.051 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.207 -1.931 15.727 1.00 0.00 H new ATOM 0 HE ARG A 66 6.210 -0.574 14.903 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.124 -1.926 17.861 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.377 -2.164 17.969 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.834 -1.575 14.566 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.093 -1.967 16.121 1.00 0.00 H new ATOM 920 N TYR A 67 10.358 -3.883 11.865 1.00 0.00 N ATOM 921 CA TYR A 67 11.010 -5.222 11.896 1.00 0.00 C ATOM 922 C TYR A 67 11.749 -5.405 13.224 1.00 0.00 C ATOM 923 O TYR A 67 12.906 -5.775 13.254 1.00 0.00 O ATOM 924 CB TYR A 67 12.008 -5.329 10.740 1.00 0.00 C ATOM 925 CG TYR A 67 11.456 -4.609 9.532 1.00 0.00 C ATOM 926 CD1 TYR A 67 10.209 -4.969 9.010 1.00 0.00 C ATOM 927 CD2 TYR A 67 12.195 -3.580 8.934 1.00 0.00 C ATOM 928 CE1 TYR A 67 9.699 -4.300 7.891 1.00 0.00 C ATOM 929 CE2 TYR A 67 11.686 -2.912 7.816 1.00 0.00 C ATOM 930 CZ TYR A 67 10.437 -3.270 7.294 1.00 0.00 C ATOM 931 OH TYR A 67 9.934 -2.610 6.192 1.00 0.00 O ATOM 0 H TYR A 67 10.992 -3.089 11.952 1.00 0.00 H new ATOM 0 HA TYR A 67 10.249 -5.996 11.796 1.00 0.00 H new ATOM 0 HB2 TYR A 67 12.965 -4.895 11.030 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.192 -6.376 10.500 1.00 0.00 H new ATOM 0 HD1 TYR A 67 9.640 -5.763 9.470 1.00 0.00 H new ATOM 0 HD2 TYR A 67 13.158 -3.303 9.337 1.00 0.00 H new ATOM 0 HE1 TYR A 67 8.736 -4.578 7.488 1.00 0.00 H new ATOM 0 HE2 TYR A 67 12.257 -2.119 7.355 1.00 0.00 H new ATOM 0 HH TYR A 67 10.675 -2.300 5.630 1.00 0.00 H new ATOM 941 N HIS A 68 11.091 -5.150 14.323 1.00 0.00 N ATOM 942 CA HIS A 68 11.760 -5.313 15.644 1.00 0.00 C ATOM 943 C HIS A 68 10.746 -5.827 16.668 1.00 0.00 C ATOM 944 O HIS A 68 10.039 -5.010 17.235 1.00 0.00 O ATOM 945 CB HIS A 68 12.311 -3.964 16.109 1.00 0.00 C ATOM 946 CG HIS A 68 13.358 -3.490 15.139 1.00 0.00 C ATOM 947 ND1 HIS A 68 14.704 -3.775 15.307 1.00 0.00 N ATOM 948 CD2 HIS A 68 13.274 -2.748 13.987 1.00 0.00 C ATOM 949 CE1 HIS A 68 15.369 -3.214 14.281 1.00 0.00 C ATOM 950 NE2 HIS A 68 14.545 -2.575 13.447 1.00 0.00 N ATOM 951 OXT HIS A 68 10.693 -7.030 16.867 1.00 0.00 O ATOM 0 H HIS A 68 10.121 -4.837 14.362 1.00 0.00 H new ATOM 0 HA HIS A 68 12.578 -6.027 15.550 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.505 -3.233 16.177 1.00 0.00 H new ATOM 0 HB3 HIS A 68 12.740 -4.058 17.107 1.00 0.00 H new ATOM 0 HD2 HIS A 68 12.360 -2.358 13.564 1.00 0.00 H new ATOM 0 HE1 HIS A 68 16.439 -3.273 14.148 1.00 0.00 H new ATOM 0 HE2 HIS A 68 14.794 -2.069 12.597 1.00 0.00 H new TER 959 HIS A 68