USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 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 85 LYS NZ :NH3+ -172:sc= -0.886 (180deg=-1.21) USER MOD Set 1.2: A 89 SER OG : rot 180:sc= -0.0776 USER MOD Set 2.1: A 68 TYR OH : rot -174:sc= 0.197 USER MOD Set 2.2: A 80 ASN : amide:sc= -0.141 X(o=0.056,f=0.52) USER MOD Single : A 45 SER OG : rot -41:sc= -0.0593! USER MOD Single : A 49 GLN : amide:sc= -1.64 K(o=-1.6,f=-2.4) USER MOD Single : A 52 SER OG : rot -51:sc= 1.16 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -2.07 K(o=-2.1,f=-2.6!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.29) USER MOD Single : A 66 GLN : amide:sc= -0.0464 X(o=-0.046,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0838 USER MOD Single : A 84 HIS : no HD1:sc= -0.517 K(o=-0.52,f=0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -9.506 -18.761 -13.711 1.00 0.00 N ATOM 2 CA SER A 45 -9.563 -17.581 -12.802 1.00 0.00 C ATOM 3 C SER A 45 -8.214 -17.386 -12.103 1.00 0.00 C ATOM 4 O SER A 45 -7.537 -18.338 -11.767 1.00 0.00 O ATOM 5 CB SER A 45 -10.650 -17.918 -11.783 1.00 0.00 C ATOM 6 OG SER A 45 -10.609 -16.972 -10.722 1.00 0.00 O ATOM 0 HA SER A 45 -9.779 -16.657 -13.338 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.630 -17.904 -12.261 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.500 -18.925 -11.394 1.00 0.00 H new ATOM 0 HG SER A 45 -9.676 -16.786 -10.486 1.00 0.00 H new ATOM 14 N ASP A 46 -7.820 -16.153 -11.883 1.00 0.00 N ATOM 15 CA ASP A 46 -6.511 -15.873 -11.203 1.00 0.00 C ATOM 16 C ASP A 46 -5.363 -16.607 -11.909 1.00 0.00 C ATOM 17 O ASP A 46 -4.522 -17.215 -11.273 1.00 0.00 O ATOM 18 CB ASP A 46 -6.676 -16.386 -9.770 1.00 0.00 C ATOM 19 CG ASP A 46 -7.752 -15.567 -9.055 1.00 0.00 C ATOM 20 OD1 ASP A 46 -8.836 -15.444 -9.602 1.00 0.00 O ATOM 21 OD2 ASP A 46 -7.474 -15.077 -7.972 1.00 0.00 O ATOM 0 H ASP A 46 -8.351 -15.323 -12.146 1.00 0.00 H new ATOM 0 HA ASP A 46 -6.265 -14.811 -11.227 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.953 -17.440 -9.780 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.730 -16.310 -9.234 1.00 0.00 H new ATOM 26 N GLY A 47 -5.328 -16.552 -13.216 1.00 0.00 N ATOM 27 CA GLY A 47 -4.241 -17.242 -13.971 1.00 0.00 C ATOM 28 C GLY A 47 -2.952 -16.423 -13.877 1.00 0.00 C ATOM 29 O GLY A 47 -2.165 -16.593 -12.965 1.00 0.00 O ATOM 0 H GLY A 47 -6.008 -16.057 -13.794 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.080 -18.241 -13.565 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.531 -17.365 -15.015 1.00 0.00 H new ATOM 33 N ASP A 48 -2.734 -15.536 -14.814 1.00 0.00 N ATOM 34 CA ASP A 48 -1.497 -14.699 -14.788 1.00 0.00 C ATOM 35 C ASP A 48 -1.838 -13.243 -15.117 1.00 0.00 C ATOM 36 O ASP A 48 -2.124 -12.904 -16.249 1.00 0.00 O ATOM 37 CB ASP A 48 -0.593 -15.295 -15.868 1.00 0.00 C ATOM 38 CG ASP A 48 0.864 -15.224 -15.410 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.363 -14.120 -15.257 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.458 -16.272 -15.220 1.00 0.00 O ATOM 0 H ASP A 48 -3.361 -15.355 -15.598 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.018 -14.700 -13.809 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.874 -16.330 -16.062 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.718 -14.750 -16.804 1.00 0.00 H new ATOM 45 N GLN A 49 -1.806 -12.382 -14.130 1.00 0.00 N ATOM 46 CA GLN A 49 -2.126 -10.943 -14.374 1.00 0.00 C ATOM 47 C GLN A 49 -0.840 -10.152 -14.631 1.00 0.00 C ATOM 48 O GLN A 49 -0.776 -9.331 -15.526 1.00 0.00 O ATOM 49 CB GLN A 49 -2.803 -10.466 -13.088 1.00 0.00 C ATOM 50 CG GLN A 49 -4.096 -11.254 -12.868 1.00 0.00 C ATOM 51 CD GLN A 49 -3.791 -12.521 -12.066 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.752 -13.605 -12.613 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.571 -12.429 -10.783 1.00 0.00 N ATOM 0 H GLN A 49 -1.572 -12.615 -13.165 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.764 -10.802 -15.247 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.133 -10.603 -12.239 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.021 -9.400 -13.153 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.823 -10.640 -12.336 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.542 -11.517 -13.827 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.604 -11.519 -10.324 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.366 -13.267 -10.239 1.00 0.00 H new ATOM 62 N CYS A 50 0.182 -10.399 -13.852 1.00 0.00 N ATOM 63 CA CYS A 50 1.471 -9.670 -14.044 1.00 0.00 C ATOM 64 C CYS A 50 2.499 -10.590 -14.708 1.00 0.00 C ATOM 65 O CYS A 50 3.580 -10.805 -14.193 1.00 0.00 O ATOM 66 CB CYS A 50 1.920 -9.283 -12.632 1.00 0.00 C ATOM 67 SG CYS A 50 3.426 -8.283 -12.726 1.00 0.00 S ATOM 0 H CYS A 50 0.179 -11.076 -13.089 1.00 0.00 H new ATOM 0 HA CYS A 50 1.365 -8.797 -14.688 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.131 -8.724 -12.129 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.103 -10.179 -12.039 1.00 0.00 H new ATOM 72 N ALA A 51 2.163 -11.136 -15.848 1.00 0.00 N ATOM 73 CA ALA A 51 3.110 -12.049 -16.558 1.00 0.00 C ATOM 74 C ALA A 51 4.161 -11.239 -17.323 1.00 0.00 C ATOM 75 O ALA A 51 5.337 -11.293 -17.020 1.00 0.00 O ATOM 76 CB ALA A 51 2.240 -12.850 -17.528 1.00 0.00 C ATOM 0 H ALA A 51 1.271 -10.989 -16.320 1.00 0.00 H new ATOM 0 HA ALA A 51 3.651 -12.695 -15.867 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.865 -13.545 -18.088 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.489 -13.407 -16.968 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.745 -12.169 -18.220 1.00 0.00 H new ATOM 82 N SER A 52 3.742 -10.493 -18.314 1.00 0.00 N ATOM 83 CA SER A 52 4.712 -9.679 -19.108 1.00 0.00 C ATOM 84 C SER A 52 4.740 -8.231 -18.606 1.00 0.00 C ATOM 85 O SER A 52 5.086 -7.322 -19.335 1.00 0.00 O ATOM 86 CB SER A 52 4.194 -9.736 -20.543 1.00 0.00 C ATOM 87 OG SER A 52 4.976 -8.874 -21.360 1.00 0.00 O ATOM 0 H SER A 52 2.769 -10.413 -18.608 1.00 0.00 H new ATOM 0 HA SER A 52 5.730 -10.060 -19.023 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.245 -10.758 -20.920 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.147 -9.436 -20.576 1.00 0.00 H new ATOM 0 HG SER A 52 5.026 -7.987 -20.946 1.00 0.00 H new ATOM 93 N SER A 53 4.380 -8.010 -17.361 1.00 0.00 N ATOM 94 CA SER A 53 4.384 -6.619 -16.796 1.00 0.00 C ATOM 95 C SER A 53 3.610 -5.649 -17.710 1.00 0.00 C ATOM 96 O SER A 53 4.206 -4.970 -18.522 1.00 0.00 O ATOM 97 CB SER A 53 5.859 -6.220 -16.718 1.00 0.00 C ATOM 98 OG SER A 53 5.960 -4.895 -16.212 1.00 0.00 O ATOM 0 H SER A 53 4.082 -8.736 -16.709 1.00 0.00 H new ATOM 0 HA SER A 53 3.897 -6.580 -15.822 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.401 -6.911 -16.072 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.317 -6.281 -17.705 1.00 0.00 H new ATOM 0 HG SER A 53 6.904 -4.636 -16.159 1.00 0.00 H new ATOM 104 N PRO A 54 2.303 -5.612 -17.553 1.00 0.00 N ATOM 105 CA PRO A 54 1.473 -4.707 -18.388 1.00 0.00 C ATOM 106 C PRO A 54 1.659 -3.238 -17.974 1.00 0.00 C ATOM 107 O PRO A 54 1.163 -2.342 -18.631 1.00 0.00 O ATOM 108 CB PRO A 54 0.045 -5.168 -18.110 1.00 0.00 C ATOM 109 CG PRO A 54 0.101 -5.815 -16.762 1.00 0.00 C ATOM 110 CD PRO A 54 1.484 -6.389 -16.606 1.00 0.00 C ATOM 0 HA PRO A 54 1.739 -4.753 -19.444 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.649 -4.327 -18.116 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.298 -5.870 -18.870 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.106 -5.088 -15.977 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.653 -6.598 -16.678 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.847 -6.282 -15.584 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.503 -7.453 -16.842 1.00 0.00 H new ATOM 118 N CYS A 55 2.364 -2.982 -16.895 1.00 0.00 N ATOM 119 CA CYS A 55 2.571 -1.565 -16.450 1.00 0.00 C ATOM 120 C CYS A 55 3.307 -0.776 -17.537 1.00 0.00 C ATOM 121 O CYS A 55 3.922 -1.347 -18.419 1.00 0.00 O ATOM 122 CB CYS A 55 3.429 -1.649 -15.181 1.00 0.00 C ATOM 123 SG CYS A 55 2.600 -2.659 -13.921 1.00 0.00 S ATOM 0 H CYS A 55 2.803 -3.690 -16.306 1.00 0.00 H new ATOM 0 HA CYS A 55 1.625 -1.057 -16.262 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.401 -2.080 -15.420 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.612 -0.648 -14.791 1.00 0.00 H new ATOM 128 N GLN A 56 3.247 0.531 -17.480 1.00 0.00 N ATOM 129 CA GLN A 56 3.939 1.364 -18.511 1.00 0.00 C ATOM 130 C GLN A 56 4.772 2.465 -17.846 1.00 0.00 C ATOM 131 O GLN A 56 4.802 2.594 -16.637 1.00 0.00 O ATOM 132 CB GLN A 56 2.811 1.978 -19.343 1.00 0.00 C ATOM 133 CG GLN A 56 3.219 2.011 -20.820 1.00 0.00 C ATOM 134 CD GLN A 56 2.628 0.799 -21.543 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.339 -0.121 -21.893 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.345 0.759 -21.782 1.00 0.00 N ATOM 0 H GLN A 56 2.748 1.058 -16.763 1.00 0.00 H new ATOM 0 HA GLN A 56 4.626 0.775 -19.118 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.897 1.396 -19.221 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.595 2.987 -18.993 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.866 2.932 -21.285 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.305 2.005 -20.908 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.747 1.531 -21.488 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.941 -0.045 -22.262 1.00 0.00 H new ATOM 145 N ASN A 57 5.450 3.264 -18.638 1.00 0.00 N ATOM 146 CA ASN A 57 6.294 4.374 -18.081 1.00 0.00 C ATOM 147 C ASN A 57 7.271 3.849 -17.021 1.00 0.00 C ATOM 148 O ASN A 57 7.457 4.456 -15.983 1.00 0.00 O ATOM 149 CB ASN A 57 5.307 5.366 -17.458 1.00 0.00 C ATOM 150 CG ASN A 57 4.704 6.244 -18.558 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.302 6.431 -19.598 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.535 6.793 -18.369 1.00 0.00 N ATOM 0 H ASN A 57 5.455 3.194 -19.656 1.00 0.00 H new ATOM 0 HA ASN A 57 6.903 4.838 -18.857 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.517 4.829 -16.933 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.815 5.987 -16.720 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.124 7.379 -19.095 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.033 6.636 -17.495 1.00 0.00 H new ATOM 159 N GLY A 58 7.901 2.732 -17.282 1.00 0.00 N ATOM 160 CA GLY A 58 8.878 2.164 -16.302 1.00 0.00 C ATOM 161 C GLY A 58 8.180 1.881 -14.969 1.00 0.00 C ATOM 162 O GLY A 58 8.797 1.906 -13.922 1.00 0.00 O ATOM 0 H GLY A 58 7.781 2.186 -18.135 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.310 1.245 -16.698 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.701 2.863 -16.150 1.00 0.00 H new ATOM 166 N GLY A 59 6.900 1.609 -15.004 1.00 0.00 N ATOM 167 CA GLY A 59 6.159 1.321 -13.740 1.00 0.00 C ATOM 168 C GLY A 59 6.474 -0.103 -13.280 1.00 0.00 C ATOM 169 O GLY A 59 6.697 -0.987 -14.085 1.00 0.00 O ATOM 0 H GLY A 59 6.337 1.574 -15.854 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.443 2.036 -12.968 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.087 1.435 -13.900 1.00 0.00 H new ATOM 173 N SER A 60 6.494 -0.330 -11.991 1.00 0.00 N ATOM 174 CA SER A 60 6.794 -1.699 -11.472 1.00 0.00 C ATOM 175 C SER A 60 5.495 -2.499 -11.332 1.00 0.00 C ATOM 176 O SER A 60 4.512 -2.016 -10.802 1.00 0.00 O ATOM 177 CB SER A 60 7.448 -1.474 -10.108 1.00 0.00 C ATOM 178 OG SER A 60 7.347 -2.662 -9.331 1.00 0.00 O ATOM 0 H SER A 60 6.315 0.374 -11.275 1.00 0.00 H new ATOM 0 HA SER A 60 7.445 -2.266 -12.138 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.495 -1.198 -10.236 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.961 -0.647 -9.592 1.00 0.00 H new ATOM 0 HG SER A 60 7.767 -2.518 -8.458 1.00 0.00 H new ATOM 184 N CYS A 61 5.485 -3.715 -11.815 1.00 0.00 N ATOM 185 CA CYS A 61 4.252 -4.554 -11.728 1.00 0.00 C ATOM 186 C CYS A 61 4.301 -5.459 -10.492 1.00 0.00 C ATOM 187 O CYS A 61 5.325 -6.033 -10.170 1.00 0.00 O ATOM 188 CB CYS A 61 4.258 -5.392 -13.009 1.00 0.00 C ATOM 189 SG CYS A 61 2.761 -6.409 -13.085 1.00 0.00 S ATOM 0 H CYS A 61 6.281 -4.165 -12.268 1.00 0.00 H new ATOM 0 HA CYS A 61 3.349 -3.950 -11.635 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.310 -4.740 -13.881 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.143 -6.028 -13.034 1.00 0.00 H new ATOM 194 N LYS A 62 3.194 -5.593 -9.810 1.00 0.00 N ATOM 195 CA LYS A 62 3.150 -6.465 -8.599 1.00 0.00 C ATOM 196 C LYS A 62 1.882 -7.323 -8.627 1.00 0.00 C ATOM 197 O LYS A 62 0.863 -6.919 -9.156 1.00 0.00 O ATOM 198 CB LYS A 62 3.125 -5.500 -7.412 1.00 0.00 C ATOM 199 CG LYS A 62 4.036 -6.027 -6.302 1.00 0.00 C ATOM 200 CD LYS A 62 5.459 -5.509 -6.519 1.00 0.00 C ATOM 201 CE LYS A 62 6.460 -6.496 -5.915 1.00 0.00 C ATOM 202 NZ LYS A 62 7.639 -6.453 -6.824 1.00 0.00 N ATOM 0 H LYS A 62 2.313 -5.133 -10.041 1.00 0.00 H new ATOM 0 HA LYS A 62 3.999 -7.147 -8.543 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.455 -4.510 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.106 -5.392 -7.040 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.665 -5.705 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.031 -7.117 -6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.653 -5.384 -7.584 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.575 -4.529 -6.057 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.734 -6.209 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.040 -7.500 -5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.370 -7.105 -6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.350 -6.737 -7.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.022 -5.486 -6.851 1.00 0.00 H new ATOM 216 N ASP A 63 1.939 -8.505 -8.065 1.00 0.00 N ATOM 217 CA ASP A 63 0.737 -9.394 -8.062 1.00 0.00 C ATOM 218 C ASP A 63 -0.067 -9.199 -6.772 1.00 0.00 C ATOM 219 O ASP A 63 0.476 -9.220 -5.684 1.00 0.00 O ATOM 220 CB ASP A 63 1.291 -10.822 -8.154 1.00 0.00 C ATOM 221 CG ASP A 63 2.195 -11.116 -6.951 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.264 -10.531 -6.882 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.803 -11.920 -6.122 1.00 0.00 O ATOM 0 H ASP A 63 2.765 -8.892 -7.609 1.00 0.00 H new ATOM 0 HA ASP A 63 0.060 -9.173 -8.887 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.469 -11.538 -8.185 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.854 -10.943 -9.080 1.00 0.00 H new ATOM 228 N GLN A 64 -1.358 -9.010 -6.891 1.00 0.00 N ATOM 229 CA GLN A 64 -2.207 -8.813 -5.679 1.00 0.00 C ATOM 230 C GLN A 64 -3.433 -9.728 -5.743 1.00 0.00 C ATOM 231 O GLN A 64 -4.514 -9.358 -5.332 1.00 0.00 O ATOM 232 CB GLN A 64 -2.633 -7.345 -5.730 1.00 0.00 C ATOM 233 CG GLN A 64 -1.497 -6.463 -5.208 1.00 0.00 C ATOM 234 CD GLN A 64 -1.273 -6.743 -3.721 1.00 0.00 C ATOM 235 OE1 GLN A 64 -2.181 -6.619 -2.924 1.00 0.00 O ATOM 236 NE2 GLN A 64 -0.092 -7.117 -3.312 1.00 0.00 N ATOM 0 H GLN A 64 -1.860 -8.984 -7.778 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.677 -9.052 -4.757 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.885 -7.064 -6.753 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.529 -7.195 -5.128 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.583 -6.661 -5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.741 -5.411 -5.358 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.670 -7.221 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.069 -7.305 -2.323 1.00 0.00 H new ATOM 245 N LEU A 65 -3.265 -10.924 -6.261 1.00 0.00 N ATOM 246 CA LEU A 65 -4.412 -11.887 -6.373 1.00 0.00 C ATOM 247 C LEU A 65 -5.509 -11.298 -7.266 1.00 0.00 C ATOM 248 O LEU A 65 -5.646 -10.099 -7.382 1.00 0.00 O ATOM 249 CB LEU A 65 -4.930 -12.107 -4.937 1.00 0.00 C ATOM 250 CG LEU A 65 -5.014 -13.608 -4.620 1.00 0.00 C ATOM 251 CD1 LEU A 65 -5.974 -14.295 -5.595 1.00 0.00 C ATOM 252 CD2 LEU A 65 -3.624 -14.242 -4.739 1.00 0.00 C ATOM 0 H LEU A 65 -2.376 -11.277 -6.614 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.104 -12.830 -6.825 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.267 -11.615 -4.225 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -5.913 -11.650 -4.825 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.384 -13.735 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.028 -15.359 -5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.966 -13.853 -5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.613 -14.163 -6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.689 -15.306 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.249 -14.109 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.944 -13.763 -4.035 1.00 0.00 H new ATOM 264 N GLN A 66 -6.290 -12.142 -7.899 1.00 0.00 N ATOM 265 CA GLN A 66 -7.391 -11.659 -8.803 1.00 0.00 C ATOM 266 C GLN A 66 -6.814 -10.810 -9.948 1.00 0.00 C ATOM 267 O GLN A 66 -6.625 -11.295 -11.048 1.00 0.00 O ATOM 268 CB GLN A 66 -8.339 -10.825 -7.920 1.00 0.00 C ATOM 269 CG GLN A 66 -9.671 -11.561 -7.750 1.00 0.00 C ATOM 270 CD GLN A 66 -10.506 -11.408 -9.022 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.186 -10.417 -9.201 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.484 -12.355 -9.920 1.00 0.00 N ATOM 0 H GLN A 66 -6.213 -13.157 -7.829 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.921 -12.491 -9.266 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.883 -10.650 -6.946 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.508 -9.848 -8.373 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.492 -12.616 -7.545 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.214 -11.158 -6.895 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.913 -13.187 -9.770 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.038 -12.263 -10.772 1.00 0.00 H new ATOM 281 N SER A 67 -6.533 -9.553 -9.700 1.00 0.00 N ATOM 282 CA SER A 67 -5.969 -8.679 -10.772 1.00 0.00 C ATOM 283 C SER A 67 -4.519 -8.311 -10.440 1.00 0.00 C ATOM 284 O SER A 67 -3.850 -9.006 -9.697 1.00 0.00 O ATOM 285 CB SER A 67 -6.856 -7.434 -10.774 1.00 0.00 C ATOM 286 OG SER A 67 -6.597 -6.672 -9.603 1.00 0.00 O ATOM 0 H SER A 67 -6.671 -9.096 -8.799 1.00 0.00 H new ATOM 0 HA SER A 67 -5.957 -9.169 -11.746 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.659 -6.835 -11.663 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.907 -7.722 -10.810 1.00 0.00 H new ATOM 0 HG SER A 67 -7.163 -5.872 -9.602 1.00 0.00 H new ATOM 292 N TYR A 68 -4.032 -7.224 -10.982 1.00 0.00 N ATOM 293 CA TYR A 68 -2.624 -6.806 -10.700 1.00 0.00 C ATOM 294 C TYR A 68 -2.580 -5.342 -10.255 1.00 0.00 C ATOM 295 O TYR A 68 -3.578 -4.646 -10.276 1.00 0.00 O ATOM 296 CB TYR A 68 -1.869 -6.991 -12.024 1.00 0.00 C ATOM 297 CG TYR A 68 -2.517 -6.164 -13.115 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.575 -6.696 -13.860 1.00 0.00 C ATOM 299 CD2 TYR A 68 -2.059 -4.867 -13.378 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.175 -5.933 -14.869 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.659 -4.104 -14.386 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.717 -4.637 -15.132 1.00 0.00 C ATOM 303 OH TYR A 68 -4.308 -3.883 -16.125 1.00 0.00 O ATOM 0 H TYR A 68 -4.549 -6.607 -11.608 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.179 -7.394 -9.897 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.828 -6.693 -11.902 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.869 -8.044 -12.307 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.929 -7.696 -13.657 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.243 -4.456 -12.803 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -4.991 -6.345 -15.444 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.306 -3.104 -14.589 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.810 -3.047 -16.241 1.00 0.00 H new ATOM 313 N ILE A 69 -1.424 -4.872 -9.865 1.00 0.00 N ATOM 314 CA ILE A 69 -1.293 -3.453 -9.424 1.00 0.00 C ATOM 315 C ILE A 69 0.013 -2.862 -9.967 1.00 0.00 C ATOM 316 O ILE A 69 1.089 -3.364 -9.697 1.00 0.00 O ATOM 317 CB ILE A 69 -1.288 -3.504 -7.889 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.159 -2.085 -7.331 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.113 -4.354 -7.394 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.324 -2.116 -5.810 1.00 0.00 C ATOM 0 H ILE A 69 -0.560 -5.414 -9.833 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.102 -2.822 -9.792 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.221 -3.951 -7.546 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.187 -1.667 -7.593 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.915 -1.438 -7.776 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.119 -4.383 -6.304 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.207 -5.367 -7.785 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.824 -3.917 -7.740 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.232 -1.105 -5.413 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.306 -2.516 -5.559 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.552 -2.749 -5.373 1.00 0.00 H new ATOM 332 N CYS A 70 -0.078 -1.807 -10.734 1.00 0.00 N ATOM 333 CA CYS A 70 1.152 -1.183 -11.304 1.00 0.00 C ATOM 334 C CYS A 70 1.637 -0.042 -10.408 1.00 0.00 C ATOM 335 O CYS A 70 0.862 0.790 -9.974 1.00 0.00 O ATOM 336 CB CYS A 70 0.730 -0.636 -12.667 1.00 0.00 C ATOM 337 SG CYS A 70 0.698 -1.978 -13.881 1.00 0.00 S ATOM 0 H CYS A 70 -0.953 -1.350 -10.991 1.00 0.00 H new ATOM 0 HA CYS A 70 1.970 -1.899 -11.383 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.255 -0.174 -12.595 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.424 0.141 -12.988 1.00 0.00 H new ATOM 342 N PHE A 71 2.915 0.008 -10.143 1.00 0.00 N ATOM 343 CA PHE A 71 3.468 1.100 -9.291 1.00 0.00 C ATOM 344 C PHE A 71 4.070 2.186 -10.185 1.00 0.00 C ATOM 345 O PHE A 71 5.240 2.152 -10.518 1.00 0.00 O ATOM 346 CB PHE A 71 4.549 0.436 -8.439 1.00 0.00 C ATOM 347 CG PHE A 71 3.905 -0.282 -7.278 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.443 -1.594 -7.433 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.769 0.366 -6.043 1.00 0.00 C ATOM 350 CE1 PHE A 71 2.846 -2.259 -6.356 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.171 -0.299 -4.966 1.00 0.00 C ATOM 352 CZ PHE A 71 2.710 -1.611 -5.122 1.00 0.00 C ATOM 0 H PHE A 71 3.603 -0.664 -10.482 1.00 0.00 H new ATOM 0 HA PHE A 71 2.709 1.575 -8.669 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.122 -0.268 -9.043 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.250 1.186 -8.073 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.547 -2.094 -8.385 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.125 1.378 -5.922 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.490 -3.272 -6.476 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.065 0.201 -4.014 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.249 -2.124 -4.291 1.00 0.00 H new ATOM 362 N CYS A 72 3.269 3.138 -10.587 1.00 0.00 N ATOM 363 CA CYS A 72 3.774 4.227 -11.479 1.00 0.00 C ATOM 364 C CYS A 72 4.775 5.110 -10.730 1.00 0.00 C ATOM 365 O CYS A 72 4.963 4.979 -9.537 1.00 0.00 O ATOM 366 CB CYS A 72 2.539 5.052 -11.875 1.00 0.00 C ATOM 367 SG CYS A 72 1.276 3.994 -12.642 1.00 0.00 S ATOM 0 H CYS A 72 2.283 3.209 -10.336 1.00 0.00 H new ATOM 0 HA CYS A 72 4.287 3.821 -12.351 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.124 5.540 -10.993 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.830 5.841 -12.569 1.00 0.00 H new ATOM 372 N LEU A 73 5.409 6.013 -11.433 1.00 0.00 N ATOM 373 CA LEU A 73 6.397 6.924 -10.783 1.00 0.00 C ATOM 374 C LEU A 73 5.649 8.001 -9.981 1.00 0.00 C ATOM 375 O LEU A 73 4.448 8.137 -10.121 1.00 0.00 O ATOM 376 CB LEU A 73 7.178 7.554 -11.945 1.00 0.00 C ATOM 377 CG LEU A 73 8.314 6.624 -12.406 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.286 6.359 -11.253 1.00 0.00 C ATOM 379 CD2 LEU A 73 7.730 5.294 -12.894 1.00 0.00 C ATOM 0 H LEU A 73 5.284 6.159 -12.435 1.00 0.00 H new ATOM 0 HA LEU A 73 7.059 6.406 -10.089 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.503 7.752 -12.778 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.591 8.514 -11.634 1.00 0.00 H new ATOM 0 HG LEU A 73 8.852 7.109 -13.221 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.084 5.700 -11.594 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.714 7.302 -10.914 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.752 5.886 -10.429 1.00 0.00 H new ATOM 0 HD21 LEU A 73 8.538 4.639 -13.219 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.182 4.817 -12.081 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.054 5.478 -13.729 1.00 0.00 H new ATOM 391 N PRO A 74 6.369 8.744 -9.166 1.00 0.00 N ATOM 392 CA PRO A 74 5.719 9.807 -8.357 1.00 0.00 C ATOM 393 C PRO A 74 5.184 10.930 -9.257 1.00 0.00 C ATOM 394 O PRO A 74 4.406 11.759 -8.821 1.00 0.00 O ATOM 395 CB PRO A 74 6.840 10.305 -7.446 1.00 0.00 C ATOM 396 CG PRO A 74 8.100 9.958 -8.168 1.00 0.00 C ATOM 397 CD PRO A 74 7.820 8.685 -8.920 1.00 0.00 C ATOM 0 HA PRO A 74 4.856 9.448 -7.796 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.764 11.379 -7.276 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.799 9.824 -6.469 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.389 10.757 -8.851 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.924 9.823 -7.468 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.384 8.637 -9.852 1.00 0.00 H new ATOM 0 HD3 PRO A 74 8.093 7.806 -8.337 1.00 0.00 H new ATOM 405 N ALA A 75 5.581 10.960 -10.508 1.00 0.00 N ATOM 406 CA ALA A 75 5.083 12.022 -11.431 1.00 0.00 C ATOM 407 C ALA A 75 4.222 11.399 -12.537 1.00 0.00 C ATOM 408 O ALA A 75 4.086 11.954 -13.612 1.00 0.00 O ATOM 409 CB ALA A 75 6.343 12.655 -12.022 1.00 0.00 C ATOM 0 H ALA A 75 6.229 10.293 -10.927 1.00 0.00 H new ATOM 0 HA ALA A 75 4.460 12.757 -10.920 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.061 13.449 -12.714 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.951 13.072 -11.220 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.916 11.896 -12.554 1.00 0.00 H new ATOM 415 N PHE A 76 3.642 10.250 -12.283 1.00 0.00 N ATOM 416 CA PHE A 76 2.791 9.588 -13.319 1.00 0.00 C ATOM 417 C PHE A 76 1.486 9.085 -12.694 1.00 0.00 C ATOM 418 O PHE A 76 1.366 8.976 -11.489 1.00 0.00 O ATOM 419 CB PHE A 76 3.625 8.413 -13.829 1.00 0.00 C ATOM 420 CG PHE A 76 4.634 8.908 -14.836 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.830 9.493 -14.403 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.374 8.779 -16.206 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.765 9.950 -15.340 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.308 9.234 -17.142 1.00 0.00 C ATOM 425 CZ PHE A 76 6.504 9.819 -16.710 1.00 0.00 C ATOM 0 H PHE A 76 3.722 9.743 -11.402 1.00 0.00 H new ATOM 0 HA PHE A 76 2.516 10.272 -14.121 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.135 7.927 -12.997 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.977 7.665 -14.286 1.00 0.00 H new ATOM 0 HD1 PHE A 76 6.031 9.592 -13.347 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.451 8.328 -16.540 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.687 10.403 -15.007 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.107 9.134 -18.198 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.226 10.169 -17.433 1.00 0.00 H new ATOM 435 N GLU A 77 0.512 8.775 -13.511 1.00 0.00 N ATOM 436 CA GLU A 77 -0.792 8.274 -12.980 1.00 0.00 C ATOM 437 C GLU A 77 -1.447 7.330 -13.993 1.00 0.00 C ATOM 438 O GLU A 77 -0.979 7.180 -15.107 1.00 0.00 O ATOM 439 CB GLU A 77 -1.646 9.526 -12.782 1.00 0.00 C ATOM 440 CG GLU A 77 -2.492 9.373 -11.517 1.00 0.00 C ATOM 441 CD GLU A 77 -3.228 10.684 -11.232 1.00 0.00 C ATOM 442 OE1 GLU A 77 -3.656 11.318 -12.182 1.00 0.00 O ATOM 443 OE2 GLU A 77 -3.350 11.031 -10.069 1.00 0.00 O ATOM 0 H GLU A 77 0.564 8.848 -14.527 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.673 7.712 -12.054 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.007 10.405 -12.701 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.291 9.679 -13.647 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.209 8.561 -11.642 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -1.856 9.109 -10.672 1.00 0.00 H new ATOM 450 N GLY A 78 -2.529 6.697 -13.613 1.00 0.00 N ATOM 451 CA GLY A 78 -3.224 5.762 -14.548 1.00 0.00 C ATOM 452 C GLY A 78 -3.107 4.329 -14.025 1.00 0.00 C ATOM 453 O GLY A 78 -2.199 4.004 -13.282 1.00 0.00 O ATOM 0 H GLY A 78 -2.961 6.788 -12.694 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.274 6.040 -14.643 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.784 5.833 -15.543 1.00 0.00 H new ATOM 457 N ARG A 79 -4.018 3.471 -14.411 1.00 0.00 N ATOM 458 CA ARG A 79 -3.966 2.052 -13.941 1.00 0.00 C ATOM 459 C ARG A 79 -2.673 1.387 -14.419 1.00 0.00 C ATOM 460 O ARG A 79 -1.983 0.736 -13.659 1.00 0.00 O ATOM 461 CB ARG A 79 -5.183 1.370 -14.571 1.00 0.00 C ATOM 462 CG ARG A 79 -5.268 -0.077 -14.081 1.00 0.00 C ATOM 463 CD ARG A 79 -6.187 -0.150 -12.859 1.00 0.00 C ATOM 464 NE ARG A 79 -5.267 -0.092 -11.682 1.00 0.00 N ATOM 465 CZ ARG A 79 -5.593 -0.640 -10.530 1.00 0.00 C ATOM 466 NH1 ARG A 79 -6.813 -1.066 -10.296 1.00 0.00 N ATOM 467 NH2 ARG A 79 -4.689 -0.750 -9.596 1.00 0.00 N ATOM 0 H ARG A 79 -4.796 3.692 -15.032 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.982 1.980 -12.853 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.093 1.909 -14.306 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.104 1.393 -15.658 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.650 -0.719 -14.875 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.274 -0.444 -13.824 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.896 0.678 -12.848 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.772 -1.070 -12.859 1.00 0.00 H new ATOM 0 HE ARG A 79 -4.368 0.382 -11.773 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.531 -0.976 -11.014 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.042 -1.487 -9.396 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -3.741 -0.413 -9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -4.931 -1.173 -8.700 1.00 0.00 H new ATOM 481 N ASN A 80 -2.342 1.553 -15.674 1.00 0.00 N ATOM 482 CA ASN A 80 -1.091 0.939 -16.214 1.00 0.00 C ATOM 483 C ASN A 80 -0.032 2.024 -16.430 1.00 0.00 C ATOM 484 O ASN A 80 0.814 1.917 -17.297 1.00 0.00 O ATOM 485 CB ASN A 80 -1.500 0.315 -17.548 1.00 0.00 C ATOM 486 CG ASN A 80 -2.181 -1.031 -17.295 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.364 -1.085 -17.025 1.00 0.00 O ATOM 488 ND2 ASN A 80 -1.479 -2.128 -17.372 1.00 0.00 N ATOM 0 H ASN A 80 -2.886 2.089 -16.350 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.662 0.201 -15.537 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.177 0.982 -18.081 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.623 0.178 -18.181 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -1.924 -3.031 -17.205 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.486 -2.083 -17.599 1.00 0.00 H new ATOM 495 N CYS A 81 -0.077 3.071 -15.642 1.00 0.00 N ATOM 496 CA CYS A 81 0.917 4.188 -15.781 1.00 0.00 C ATOM 497 C CYS A 81 0.879 4.755 -17.204 1.00 0.00 C ATOM 498 O CYS A 81 1.893 4.855 -17.869 1.00 0.00 O ATOM 499 CB CYS A 81 2.300 3.583 -15.482 1.00 0.00 C ATOM 500 SG CYS A 81 2.302 2.754 -13.865 1.00 0.00 S ATOM 0 H CYS A 81 -0.765 3.203 -14.901 1.00 0.00 H new ATOM 0 HA CYS A 81 0.691 5.006 -15.097 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.567 2.870 -16.262 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.056 4.368 -15.495 1.00 0.00 H new ATOM 505 N GLU A 82 -0.286 5.126 -17.673 1.00 0.00 N ATOM 506 CA GLU A 82 -0.400 5.689 -19.052 1.00 0.00 C ATOM 507 C GLU A 82 -0.831 7.161 -18.998 1.00 0.00 C ATOM 508 O GLU A 82 -1.379 7.688 -19.948 1.00 0.00 O ATOM 509 CB GLU A 82 -1.467 4.835 -19.748 1.00 0.00 C ATOM 510 CG GLU A 82 -2.789 4.912 -18.976 1.00 0.00 C ATOM 511 CD GLU A 82 -3.920 4.354 -19.842 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.743 3.279 -20.390 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.942 5.011 -19.942 1.00 0.00 O ATOM 0 H GLU A 82 -1.165 5.063 -17.159 1.00 0.00 H new ATOM 0 HA GLU A 82 0.551 5.662 -19.585 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.613 5.184 -20.770 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.132 3.799 -19.809 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.714 4.345 -18.048 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.003 5.945 -18.702 1.00 0.00 H new ATOM 520 N THR A 83 -0.587 7.825 -17.894 1.00 0.00 N ATOM 521 CA THR A 83 -0.980 9.261 -17.775 1.00 0.00 C ATOM 522 C THR A 83 0.068 10.026 -16.963 1.00 0.00 C ATOM 523 O THR A 83 0.681 9.486 -16.061 1.00 0.00 O ATOM 524 CB THR A 83 -2.320 9.240 -17.040 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.248 8.451 -17.772 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.856 10.667 -16.906 1.00 0.00 C ATOM 0 H THR A 83 -0.132 7.432 -17.070 1.00 0.00 H new ATOM 0 HA THR A 83 -1.054 9.755 -18.744 1.00 0.00 H new ATOM 0 HB THR A 83 -2.182 8.812 -16.047 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.107 8.435 -17.301 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.811 10.649 -16.382 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.145 11.272 -16.343 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.994 11.098 -17.897 1.00 0.00 H new ATOM 534 N HIS A 84 0.278 11.279 -17.279 1.00 0.00 N ATOM 535 CA HIS A 84 1.286 12.088 -16.529 1.00 0.00 C ATOM 536 C HIS A 84 0.593 12.932 -15.456 1.00 0.00 C ATOM 537 O HIS A 84 -0.389 13.599 -15.717 1.00 0.00 O ATOM 538 CB HIS A 84 1.936 12.985 -17.582 1.00 0.00 C ATOM 539 CG HIS A 84 3.145 13.655 -16.991 1.00 0.00 C ATOM 540 ND1 HIS A 84 4.433 13.364 -17.412 1.00 0.00 N ATOM 541 CD2 HIS A 84 3.278 14.605 -16.009 1.00 0.00 C ATOM 542 CE1 HIS A 84 5.277 14.125 -16.692 1.00 0.00 C ATOM 543 NE2 HIS A 84 4.625 14.901 -15.821 1.00 0.00 N ATOM 0 H HIS A 84 -0.206 11.777 -18.026 1.00 0.00 H new ATOM 0 HA HIS A 84 2.019 11.465 -16.017 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.223 12.394 -18.452 1.00 0.00 H new ATOM 0 HB3 HIS A 84 1.224 13.734 -17.927 1.00 0.00 H new ATOM 0 HD2 HIS A 84 2.461 15.055 -15.465 1.00 0.00 H new ATOM 0 HE1 HIS A 84 6.351 14.111 -16.804 1.00 0.00 H new ATOM 0 HE2 HIS A 84 5.028 15.566 -15.161 1.00 0.00 H new ATOM 551 N LYS A 85 1.102 12.905 -14.250 1.00 0.00 N ATOM 552 CA LYS A 85 0.478 13.704 -13.149 1.00 0.00 C ATOM 553 C LYS A 85 0.519 15.196 -13.491 1.00 0.00 C ATOM 554 O LYS A 85 1.574 15.801 -13.540 1.00 0.00 O ATOM 555 CB LYS A 85 1.327 13.416 -11.909 1.00 0.00 C ATOM 556 CG LYS A 85 0.963 12.041 -11.348 1.00 0.00 C ATOM 557 CD LYS A 85 -0.166 12.188 -10.327 1.00 0.00 C ATOM 558 CE LYS A 85 0.002 11.141 -9.223 1.00 0.00 C ATOM 559 NZ LYS A 85 -1.148 11.363 -8.303 1.00 0.00 N ATOM 0 H LYS A 85 1.923 12.364 -13.979 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.568 13.440 -12.993 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.386 13.447 -12.165 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.159 14.184 -11.154 1.00 0.00 H new ATOM 0 HG2 LYS A 85 0.653 11.378 -12.155 1.00 0.00 H new ATOM 0 HG3 LYS A 85 1.835 11.586 -10.878 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.154 13.190 -9.897 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.132 12.063 -10.817 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.009 10.131 -9.632 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.952 11.264 -8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -1.030 10.777 -7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.186 12.366 -8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.032 11.102 -8.784 1.00 0.00 H new ATOM 573 N ASP A 86 -0.623 15.791 -13.726 1.00 0.00 N ATOM 574 CA ASP A 86 -0.662 17.246 -14.065 1.00 0.00 C ATOM 575 C ASP A 86 -1.341 18.035 -12.941 1.00 0.00 C ATOM 576 O ASP A 86 -0.927 19.127 -12.601 1.00 0.00 O ATOM 577 CB ASP A 86 -1.476 17.336 -15.361 1.00 0.00 C ATOM 578 CG ASP A 86 -2.875 16.746 -15.147 1.00 0.00 C ATOM 579 OD1 ASP A 86 -3.014 15.541 -15.277 1.00 0.00 O ATOM 580 OD2 ASP A 86 -3.780 17.510 -14.857 1.00 0.00 O ATOM 0 H ASP A 86 -1.533 15.330 -13.698 1.00 0.00 H new ATOM 0 HA ASP A 86 0.336 17.667 -14.186 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -1.556 18.376 -15.678 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -0.964 16.798 -16.159 1.00 0.00 H new ATOM 585 N ASP A 87 -2.379 17.486 -12.362 1.00 0.00 N ATOM 586 CA ASP A 87 -3.092 18.194 -11.258 1.00 0.00 C ATOM 587 C ASP A 87 -3.827 17.187 -10.370 1.00 0.00 C ATOM 588 O ASP A 87 -4.365 16.205 -10.847 1.00 0.00 O ATOM 589 CB ASP A 87 -4.089 19.118 -11.960 1.00 0.00 C ATOM 590 CG ASP A 87 -4.631 20.140 -10.959 1.00 0.00 C ATOM 591 OD1 ASP A 87 -3.831 20.870 -10.397 1.00 0.00 O ATOM 592 OD2 ASP A 87 -5.835 20.175 -10.770 1.00 0.00 O ATOM 0 H ASP A 87 -2.764 16.574 -12.608 1.00 0.00 H new ATOM 0 HA ASP A 87 -2.409 18.746 -10.612 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -3.604 19.630 -12.791 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -4.908 18.534 -12.380 1.00 0.00 H new ATOM 597 N GLY A 88 -3.851 17.425 -9.084 1.00 0.00 N ATOM 598 CA GLY A 88 -4.548 16.486 -8.155 1.00 0.00 C ATOM 599 C GLY A 88 -3.860 15.122 -8.195 1.00 0.00 C ATOM 600 O GLY A 88 -2.854 14.944 -8.857 1.00 0.00 O ATOM 0 H GLY A 88 -3.417 18.232 -8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -4.532 16.883 -7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -5.595 16.385 -8.441 1.00 0.00 H new ATOM 604 N SER A 89 -4.395 14.157 -7.491 1.00 0.00 N ATOM 605 CA SER A 89 -3.779 12.796 -7.482 1.00 0.00 C ATOM 606 C SER A 89 -4.867 11.723 -7.405 1.00 0.00 C ATOM 607 O SER A 89 -6.042 12.025 -7.314 1.00 0.00 O ATOM 608 CB SER A 89 -2.907 12.766 -6.227 1.00 0.00 C ATOM 609 OG SER A 89 -1.933 13.798 -6.307 1.00 0.00 O ATOM 0 H SER A 89 -5.235 14.254 -6.920 1.00 0.00 H new ATOM 0 HA SER A 89 -3.202 12.598 -8.385 1.00 0.00 H new ATOM 0 HB2 SER A 89 -3.524 12.900 -5.338 1.00 0.00 H new ATOM 0 HB3 SER A 89 -2.419 11.796 -6.132 1.00 0.00 H new ATOM 0 HG SER A 89 -1.373 13.782 -5.503 1.00 0.00 H new ATOM 615 N ALA A 90 -4.481 10.473 -7.443 1.00 0.00 N ATOM 616 CA ALA A 90 -5.487 9.370 -7.373 1.00 0.00 C ATOM 617 C ALA A 90 -5.322 8.586 -6.068 1.00 0.00 C ATOM 618 O ALA A 90 -5.917 7.527 -5.958 1.00 0.00 O ATOM 619 CB ALA A 90 -5.181 8.478 -8.577 1.00 0.00 C ATOM 620 OXT ALA A 90 -4.602 9.058 -5.204 1.00 0.00 O ATOM 0 H ALA A 90 -3.511 10.168 -7.520 1.00 0.00 H new ATOM 0 HA ALA A 90 -6.511 9.743 -7.392 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -5.879 7.641 -8.597 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -5.283 9.058 -9.494 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -4.162 8.098 -8.499 1.00 0.00 H new TER 626 ALA A 90