USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 355 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 Single : A 1 GLY N :NH3+ -98:sc= 0.0523 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -11:sc= 0.621 USER MOD Single : A 21 ASN : amide:sc= -1.99 K(o=-2,f=-4.3!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.274) USER MOD Single : A 37 THR OG1 : rot 28:sc= 0.531 USER MOD Single : A 38 SER OG : rot -55:sc= 0.00347 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 160:sc= -0.0212 (180deg=-0.229) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.335 -24.164 -5.080 1.00 0.00 N ATOM 2 CA GLY A 1 11.382 -25.218 -4.786 1.00 0.00 C ATOM 3 C GLY A 1 10.042 -24.678 -4.328 1.00 0.00 C ATOM 4 O GLY A 1 9.952 -23.548 -3.847 1.00 0.00 O ATOM 0 H1 GLY A 1 12.350 -23.985 -6.104 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.057 -23.295 -4.581 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.283 -24.455 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.238 -25.832 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.791 -25.868 -4.013 1.00 0.00 H new ATOM 8 N SER A 2 8.997 -25.485 -4.479 1.00 0.00 N ATOM 9 CA SER A 2 7.654 -25.079 -4.082 1.00 0.00 C ATOM 10 C SER A 2 7.413 -25.368 -2.604 1.00 0.00 C ATOM 11 O SER A 2 8.215 -26.037 -1.952 1.00 0.00 O ATOM 12 CB SER A 2 6.607 -25.803 -4.932 1.00 0.00 C ATOM 13 OG SER A 2 6.740 -25.465 -6.302 1.00 0.00 O ATOM 0 H SER A 2 9.054 -26.424 -4.873 1.00 0.00 H new ATOM 0 HA SER A 2 7.564 -24.005 -4.244 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.715 -26.881 -4.808 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.608 -25.541 -4.585 1.00 0.00 H new ATOM 0 HG SER A 2 6.061 -25.942 -6.824 1.00 0.00 H new ATOM 19 N SER A 3 6.302 -24.859 -2.081 1.00 0.00 N ATOM 20 CA SER A 3 5.956 -25.059 -0.678 1.00 0.00 C ATOM 21 C SER A 3 4.841 -26.090 -0.535 1.00 0.00 C ATOM 22 O SER A 3 3.934 -26.159 -1.363 1.00 0.00 O ATOM 23 CB SER A 3 5.527 -23.735 -0.044 1.00 0.00 C ATOM 24 OG SER A 3 4.421 -23.174 -0.731 1.00 0.00 O ATOM 0 H SER A 3 5.626 -24.305 -2.607 1.00 0.00 H new ATOM 0 HA SER A 3 6.840 -25.432 -0.160 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.265 -23.897 1.002 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.362 -23.034 -0.059 1.00 0.00 H new ATOM 0 HG SER A 3 4.165 -22.329 -0.305 1.00 0.00 H new ATOM 30 N GLY A 4 4.916 -26.891 0.524 1.00 0.00 N ATOM 31 CA GLY A 4 3.908 -27.908 0.757 1.00 0.00 C ATOM 32 C GLY A 4 2.716 -27.377 1.530 1.00 0.00 C ATOM 33 O GLY A 4 1.612 -27.286 0.995 1.00 0.00 O ATOM 0 H GLY A 4 5.657 -26.853 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.569 -28.305 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.353 -28.737 1.307 1.00 0.00 H new ATOM 37 N SER A 5 2.940 -27.027 2.792 1.00 0.00 N ATOM 38 CA SER A 5 1.874 -26.507 3.642 1.00 0.00 C ATOM 39 C SER A 5 1.577 -25.048 3.309 1.00 0.00 C ATOM 40 O SER A 5 2.365 -24.380 2.639 1.00 0.00 O ATOM 41 CB SER A 5 2.260 -26.638 5.116 1.00 0.00 C ATOM 42 OG SER A 5 1.838 -27.882 5.646 1.00 0.00 O ATOM 0 H SER A 5 3.849 -27.094 3.249 1.00 0.00 H new ATOM 0 HA SER A 5 0.974 -27.094 3.456 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.341 -26.542 5.222 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.810 -25.825 5.686 1.00 0.00 H new ATOM 0 HG SER A 5 2.098 -27.941 6.589 1.00 0.00 H new ATOM 48 N SER A 6 0.435 -24.561 3.782 1.00 0.00 N ATOM 49 CA SER A 6 0.030 -23.182 3.532 1.00 0.00 C ATOM 50 C SER A 6 -0.080 -22.403 4.840 1.00 0.00 C ATOM 51 O SER A 6 -0.402 -22.966 5.885 1.00 0.00 O ATOM 52 CB SER A 6 -1.307 -23.147 2.791 1.00 0.00 C ATOM 53 OG SER A 6 -2.294 -23.892 3.483 1.00 0.00 O ATOM 0 H SER A 6 -0.227 -25.100 4.340 1.00 0.00 H new ATOM 0 HA SER A 6 0.793 -22.712 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.638 -22.114 2.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.180 -23.551 1.786 1.00 0.00 H new ATOM 0 HG SER A 6 -3.140 -23.852 2.989 1.00 0.00 H new ATOM 59 N GLY A 7 0.191 -21.103 4.771 1.00 0.00 N ATOM 60 CA GLY A 7 0.117 -20.267 5.955 1.00 0.00 C ATOM 61 C GLY A 7 -1.277 -19.722 6.194 1.00 0.00 C ATOM 62 O GLY A 7 -2.166 -19.882 5.357 1.00 0.00 O ATOM 0 H GLY A 7 0.460 -20.614 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.432 -20.845 6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.816 -19.437 5.854 1.00 0.00 H new ATOM 66 N ASP A 8 -1.470 -19.078 7.340 1.00 0.00 N ATOM 67 CA ASP A 8 -2.766 -18.508 7.688 1.00 0.00 C ATOM 68 C ASP A 8 -3.167 -17.423 6.693 1.00 0.00 C ATOM 69 O ASP A 8 -4.246 -17.476 6.104 1.00 0.00 O ATOM 70 CB ASP A 8 -2.731 -17.932 9.104 1.00 0.00 C ATOM 71 CG ASP A 8 -2.799 -19.009 10.169 1.00 0.00 C ATOM 72 OD1 ASP A 8 -1.755 -19.635 10.445 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.896 -19.225 10.726 1.00 0.00 O ATOM 0 H ASP A 8 -0.745 -18.938 8.044 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.508 -19.305 7.648 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.817 -17.353 9.235 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.566 -17.244 9.234 1.00 0.00 H new ATOM 78 N GLU A 9 -2.292 -16.439 6.514 1.00 0.00 N ATOM 79 CA GLU A 9 -2.556 -15.340 5.593 1.00 0.00 C ATOM 80 C GLU A 9 -1.255 -14.781 5.025 1.00 0.00 C ATOM 81 O GLU A 9 -0.348 -14.413 5.769 1.00 0.00 O ATOM 82 CB GLU A 9 -3.336 -14.229 6.299 1.00 0.00 C ATOM 83 CG GLU A 9 -3.504 -12.974 5.459 1.00 0.00 C ATOM 84 CD GLU A 9 -4.682 -12.129 5.902 1.00 0.00 C ATOM 85 OE1 GLU A 9 -4.987 -12.123 7.113 1.00 0.00 O ATOM 86 OE2 GLU A 9 -5.299 -11.471 5.037 1.00 0.00 O ATOM 0 H GLU A 9 -1.394 -16.380 6.995 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.155 -15.727 4.769 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.321 -14.606 6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.824 -13.970 7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.593 -12.379 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.636 -13.256 4.414 1.00 0.00 H new ATOM 93 N GLY A 10 -1.172 -14.721 3.699 1.00 0.00 N ATOM 94 CA GLY A 10 0.021 -14.206 3.053 1.00 0.00 C ATOM 95 C GLY A 10 -0.248 -13.717 1.644 1.00 0.00 C ATOM 96 O GLY A 10 0.551 -13.949 0.736 1.00 0.00 O ATOM 0 H GLY A 10 -1.910 -15.020 3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.427 -13.387 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.781 -14.987 3.024 1.00 0.00 H new ATOM 100 N TYR A 11 -1.376 -13.041 1.459 1.00 0.00 N ATOM 101 CA TYR A 11 -1.750 -12.521 0.149 1.00 0.00 C ATOM 102 C TYR A 11 -2.787 -11.410 0.279 1.00 0.00 C ATOM 103 O TYR A 11 -3.533 -11.354 1.257 1.00 0.00 O ATOM 104 CB TYR A 11 -2.298 -13.646 -0.731 1.00 0.00 C ATOM 105 CG TYR A 11 -3.157 -14.638 0.020 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.308 -14.230 0.682 1.00 0.00 C ATOM 107 CD2 TYR A 11 -2.817 -15.985 0.067 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.095 -15.134 1.370 1.00 0.00 C ATOM 109 CE2 TYR A 11 -3.598 -16.896 0.751 1.00 0.00 C ATOM 110 CZ TYR A 11 -4.736 -16.465 1.401 1.00 0.00 C ATOM 111 OH TYR A 11 -5.518 -17.368 2.084 1.00 0.00 O ATOM 0 H TYR A 11 -2.048 -12.840 2.200 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.857 -12.105 -0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.884 -13.210 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.464 -14.176 -1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.593 -13.188 0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.926 -16.325 -0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.986 -14.800 1.880 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.320 -17.939 0.777 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.127 -18.263 2.007 1.00 0.00 H new ATOM 121 N TRP A 12 -2.828 -10.529 -0.713 1.00 0.00 N ATOM 122 CA TRP A 12 -3.774 -9.419 -0.711 1.00 0.00 C ATOM 123 C TRP A 12 -4.750 -9.533 -1.877 1.00 0.00 C ATOM 124 O TRP A 12 -4.342 -9.717 -3.024 1.00 0.00 O ATOM 125 CB TRP A 12 -3.028 -8.086 -0.783 1.00 0.00 C ATOM 126 CG TRP A 12 -2.090 -7.992 -1.948 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.889 -8.628 -2.086 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.274 -7.216 -3.137 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.316 -8.293 -3.289 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.146 -7.430 -3.953 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.283 -6.364 -3.592 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.001 -6.820 -5.196 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.138 -5.759 -4.826 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.005 -5.990 -5.617 1.00 0.00 C ATOM 0 H TRP A 12 -2.217 -10.561 -1.529 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.342 -9.460 0.219 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.753 -7.275 -0.844 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.466 -7.942 0.140 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.454 -9.296 -1.357 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.583 -8.632 -3.632 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.161 -6.181 -2.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.127 -6.995 -5.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.911 -5.097 -5.187 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.922 -5.504 -6.578 1.00 0.00 H new ATOM 145 N ASP A 13 -6.039 -9.423 -1.577 1.00 0.00 N ATOM 146 CA ASP A 13 -7.073 -9.512 -2.602 1.00 0.00 C ATOM 147 C ASP A 13 -7.126 -8.234 -3.433 1.00 0.00 C ATOM 148 O ASP A 13 -7.040 -7.129 -2.898 1.00 0.00 O ATOM 149 CB ASP A 13 -8.436 -9.775 -1.960 1.00 0.00 C ATOM 150 CG ASP A 13 -8.602 -9.052 -0.638 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.097 -7.917 -0.514 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.239 -9.622 0.273 1.00 0.00 O ATOM 0 H ASP A 13 -6.393 -9.272 -0.633 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.825 -10.343 -3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.224 -9.460 -2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.560 -10.846 -1.803 1.00 0.00 H new ATOM 157 N CYS A 14 -7.268 -8.393 -4.745 1.00 0.00 N ATOM 158 CA CYS A 14 -7.331 -7.253 -5.651 1.00 0.00 C ATOM 159 C CYS A 14 -8.753 -6.705 -5.739 1.00 0.00 C ATOM 160 O CYS A 14 -9.711 -7.374 -5.352 1.00 0.00 O ATOM 161 CB CYS A 14 -6.841 -7.653 -7.044 1.00 0.00 C ATOM 162 SG CYS A 14 -6.749 -6.271 -8.226 1.00 0.00 S ATOM 0 H CYS A 14 -7.342 -9.301 -5.204 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.682 -6.471 -5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.854 -8.106 -6.954 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.507 -8.417 -7.446 1.00 0.00 H new ATOM 167 N SER A 15 -8.881 -5.485 -6.250 1.00 0.00 N ATOM 168 CA SER A 15 -10.185 -4.846 -6.385 1.00 0.00 C ATOM 169 C SER A 15 -10.551 -4.665 -7.855 1.00 0.00 C ATOM 170 O SER A 15 -11.718 -4.774 -8.234 1.00 0.00 O ATOM 171 CB SER A 15 -10.188 -3.490 -5.676 1.00 0.00 C ATOM 172 OG SER A 15 -9.737 -3.613 -4.339 1.00 0.00 O ATOM 0 H SER A 15 -8.098 -4.919 -6.577 1.00 0.00 H new ATOM 0 HA SER A 15 -10.929 -5.493 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.548 -2.792 -6.216 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.195 -3.073 -5.687 1.00 0.00 H new ATOM 0 HG SER A 15 -9.747 -2.733 -3.908 1.00 0.00 H new ATOM 178 N VAL A 16 -9.546 -4.388 -8.679 1.00 0.00 N ATOM 179 CA VAL A 16 -9.760 -4.193 -10.108 1.00 0.00 C ATOM 180 C VAL A 16 -10.158 -5.498 -10.788 1.00 0.00 C ATOM 181 O VAL A 16 -11.270 -5.630 -11.302 1.00 0.00 O ATOM 182 CB VAL A 16 -8.499 -3.634 -10.794 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.707 -3.537 -12.297 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.132 -2.278 -10.209 1.00 0.00 C ATOM 0 H VAL A 16 -8.575 -4.293 -8.381 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.571 -3.471 -10.210 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.672 -4.320 -10.610 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.806 -3.140 -12.764 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.918 -4.528 -12.700 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.546 -2.874 -12.506 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.239 -1.897 -10.705 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.956 -1.581 -10.361 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.938 -2.383 -9.142 1.00 0.00 H new ATOM 194 N CYS A 17 -9.244 -6.462 -10.786 1.00 0.00 N ATOM 195 CA CYS A 17 -9.499 -7.759 -11.402 1.00 0.00 C ATOM 196 C CYS A 17 -9.803 -8.814 -10.343 1.00 0.00 C ATOM 197 O CYS A 17 -10.110 -9.963 -10.664 1.00 0.00 O ATOM 198 CB CYS A 17 -8.294 -8.194 -12.240 1.00 0.00 C ATOM 199 SG CYS A 17 -6.821 -8.621 -11.257 1.00 0.00 S ATOM 0 H CYS A 17 -8.320 -6.370 -10.365 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.369 -7.660 -12.051 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.577 -9.056 -12.844 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.037 -7.391 -12.931 1.00 0.00 H new ATOM 204 N THR A 18 -9.717 -8.416 -9.077 1.00 0.00 N ATOM 205 CA THR A 18 -9.982 -9.326 -7.970 1.00 0.00 C ATOM 206 C THR A 18 -9.130 -10.585 -8.077 1.00 0.00 C ATOM 207 O THR A 18 -9.549 -11.668 -7.666 1.00 0.00 O ATOM 208 CB THR A 18 -11.468 -9.729 -7.917 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.765 -10.647 -8.976 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.365 -8.506 -8.034 1.00 0.00 C ATOM 0 H THR A 18 -9.466 -7.469 -8.793 1.00 0.00 H new ATOM 0 HA THR A 18 -9.725 -8.793 -7.055 1.00 0.00 H new ATOM 0 HB THR A 18 -11.657 -10.209 -6.957 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.009 -10.684 -9.598 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.409 -8.816 -7.994 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.157 -7.822 -7.211 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.172 -8.002 -8.981 1.00 0.00 H new ATOM 218 N PHE A 19 -7.931 -10.437 -8.631 1.00 0.00 N ATOM 219 CA PHE A 19 -7.019 -11.564 -8.792 1.00 0.00 C ATOM 220 C PHE A 19 -6.165 -11.755 -7.542 1.00 0.00 C ATOM 221 O PHE A 19 -5.762 -10.786 -6.897 1.00 0.00 O ATOM 222 CB PHE A 19 -6.118 -11.348 -10.010 1.00 0.00 C ATOM 223 CG PHE A 19 -5.151 -12.472 -10.247 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.608 -13.754 -10.506 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.784 -12.246 -10.211 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.719 -14.790 -10.724 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.891 -13.279 -10.428 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.359 -14.552 -10.686 1.00 0.00 C ATOM 0 H PHE A 19 -7.568 -9.548 -8.976 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.616 -12.463 -8.944 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.741 -11.223 -10.895 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.560 -10.421 -9.879 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.670 -13.946 -10.538 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.412 -11.252 -10.011 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.088 -15.785 -10.924 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.828 -13.090 -10.396 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.663 -15.360 -10.858 1.00 0.00 H new ATOM 238 N ARG A 20 -5.893 -13.011 -7.205 1.00 0.00 N ATOM 239 CA ARG A 20 -5.089 -13.331 -6.032 1.00 0.00 C ATOM 240 C ARG A 20 -3.601 -13.173 -6.332 1.00 0.00 C ATOM 241 O ARG A 20 -3.064 -13.831 -7.222 1.00 0.00 O ATOM 242 CB ARG A 20 -5.376 -14.759 -5.563 1.00 0.00 C ATOM 243 CG ARG A 20 -4.599 -15.160 -4.320 1.00 0.00 C ATOM 244 CD ARG A 20 -3.265 -15.796 -4.678 1.00 0.00 C ATOM 245 NE ARG A 20 -3.379 -17.242 -4.856 1.00 0.00 N ATOM 246 CZ ARG A 20 -2.338 -18.067 -4.849 1.00 0.00 C ATOM 247 NH1 ARG A 20 -1.112 -17.592 -4.674 1.00 0.00 N ATOM 248 NH2 ARG A 20 -2.521 -19.370 -5.018 1.00 0.00 N ATOM 0 H ARG A 20 -6.218 -13.824 -7.728 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.358 -12.634 -5.238 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.443 -14.859 -5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.137 -15.452 -6.370 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.429 -14.282 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.190 -15.860 -3.730 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.883 -15.347 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.539 -15.583 -3.893 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.308 -17.639 -4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.967 -16.591 -4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.315 -18.228 -4.669 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.462 -19.739 -5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.721 -20.002 -5.012 1.00 0.00 H new ATOM 262 N ASN A 21 -2.941 -12.294 -5.584 1.00 0.00 N ATOM 263 CA ASN A 21 -1.516 -12.049 -5.771 1.00 0.00 C ATOM 264 C ASN A 21 -0.746 -12.303 -4.479 1.00 0.00 C ATOM 265 O ASN A 21 -1.290 -12.171 -3.383 1.00 0.00 O ATOM 266 CB ASN A 21 -1.283 -10.612 -6.243 1.00 0.00 C ATOM 267 CG ASN A 21 -2.350 -10.140 -7.211 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.197 -10.258 -8.427 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.440 -9.604 -6.674 1.00 0.00 N ATOM 0 H ASN A 21 -3.371 -11.740 -4.843 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.150 -12.739 -6.532 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.261 -9.948 -5.379 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.306 -10.544 -6.722 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.193 -9.270 -7.275 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.524 -9.526 -5.660 1.00 0.00 H new ATOM 276 N SER A 22 0.525 -12.669 -4.616 1.00 0.00 N ATOM 277 CA SER A 22 1.370 -12.945 -3.461 1.00 0.00 C ATOM 278 C SER A 22 1.680 -11.662 -2.695 1.00 0.00 C ATOM 279 O SER A 22 1.660 -10.569 -3.260 1.00 0.00 O ATOM 280 CB SER A 22 2.672 -13.616 -3.903 1.00 0.00 C ATOM 281 OG SER A 22 3.310 -14.259 -2.813 1.00 0.00 O ATOM 0 H SER A 22 0.992 -12.781 -5.516 1.00 0.00 H new ATOM 0 HA SER A 22 0.828 -13.621 -2.799 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.462 -14.344 -4.686 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.342 -12.871 -4.332 1.00 0.00 H new ATOM 0 HG SER A 22 4.139 -14.681 -3.122 1.00 0.00 H new ATOM 287 N ALA A 23 1.968 -11.805 -1.406 1.00 0.00 N ATOM 288 CA ALA A 23 2.284 -10.659 -0.562 1.00 0.00 C ATOM 289 C ALA A 23 3.507 -9.913 -1.086 1.00 0.00 C ATOM 290 O ALA A 23 3.480 -8.693 -1.243 1.00 0.00 O ATOM 291 CB ALA A 23 2.512 -11.108 0.874 1.00 0.00 C ATOM 0 H ALA A 23 1.989 -12.703 -0.923 1.00 0.00 H new ATOM 0 HA ALA A 23 1.435 -9.975 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.747 -10.242 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.610 -11.590 1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.342 -11.814 0.907 1.00 0.00 H new ATOM 297 N GLU A 24 4.577 -10.655 -1.352 1.00 0.00 N ATOM 298 CA GLU A 24 5.811 -10.062 -1.857 1.00 0.00 C ATOM 299 C GLU A 24 5.516 -9.050 -2.960 1.00 0.00 C ATOM 300 O GLU A 24 6.057 -7.944 -2.963 1.00 0.00 O ATOM 301 CB GLU A 24 6.747 -11.151 -2.385 1.00 0.00 C ATOM 302 CG GLU A 24 8.108 -10.628 -2.814 1.00 0.00 C ATOM 303 CD GLU A 24 9.197 -11.677 -2.706 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.265 -12.555 -3.592 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.981 -11.621 -1.736 1.00 0.00 O ATOM 0 H GLU A 24 4.615 -11.667 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 24 6.299 -9.542 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.885 -11.906 -1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.273 -11.646 -3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.049 -10.275 -3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.374 -9.769 -2.198 1.00 0.00 H new ATOM 312 N ALA A 25 4.655 -9.436 -3.895 1.00 0.00 N ATOM 313 CA ALA A 25 4.287 -8.563 -5.003 1.00 0.00 C ATOM 314 C ALA A 25 3.513 -7.346 -4.508 1.00 0.00 C ATOM 315 O ALA A 25 2.373 -7.464 -4.057 1.00 0.00 O ATOM 316 CB ALA A 25 3.468 -9.330 -6.030 1.00 0.00 C ATOM 0 H ALA A 25 4.199 -10.348 -3.908 1.00 0.00 H new ATOM 0 HA ALA A 25 5.204 -8.211 -5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.200 -8.666 -6.852 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.055 -10.164 -6.414 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.561 -9.711 -5.561 1.00 0.00 H new ATOM 322 N PHE A 26 4.139 -6.177 -4.595 1.00 0.00 N ATOM 323 CA PHE A 26 3.508 -4.938 -4.154 1.00 0.00 C ATOM 324 C PHE A 26 2.301 -4.603 -5.025 1.00 0.00 C ATOM 325 O PHE A 26 1.272 -4.141 -4.529 1.00 0.00 O ATOM 326 CB PHE A 26 4.515 -3.787 -4.194 1.00 0.00 C ATOM 327 CG PHE A 26 4.870 -3.348 -5.586 1.00 0.00 C ATOM 328 CD1 PHE A 26 5.784 -4.064 -6.341 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.287 -2.219 -6.140 1.00 0.00 C ATOM 330 CE1 PHE A 26 6.112 -3.662 -7.622 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.611 -1.812 -7.421 1.00 0.00 C ATOM 332 CZ PHE A 26 5.524 -2.535 -8.163 1.00 0.00 C ATOM 0 H PHE A 26 5.082 -6.061 -4.966 1.00 0.00 H new ATOM 0 HA PHE A 26 3.166 -5.078 -3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.105 -2.938 -3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.424 -4.092 -3.675 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.246 -4.947 -5.924 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.571 -1.651 -5.564 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.827 -4.228 -8.200 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.151 -0.930 -7.841 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.778 -2.220 -9.164 1.00 0.00 H new ATOM 342 N LYS A 27 2.434 -4.837 -6.326 1.00 0.00 N ATOM 343 CA LYS A 27 1.355 -4.561 -7.267 1.00 0.00 C ATOM 344 C LYS A 27 0.774 -5.858 -7.823 1.00 0.00 C ATOM 345 O LYS A 27 1.444 -6.890 -7.848 1.00 0.00 O ATOM 346 CB LYS A 27 1.863 -3.685 -8.414 1.00 0.00 C ATOM 347 CG LYS A 27 3.047 -4.280 -9.156 1.00 0.00 C ATOM 348 CD LYS A 27 2.602 -5.307 -10.183 1.00 0.00 C ATOM 349 CE LYS A 27 3.631 -5.469 -11.292 1.00 0.00 C ATOM 350 NZ LYS A 27 4.692 -6.448 -10.925 1.00 0.00 N ATOM 0 H LYS A 27 3.279 -5.217 -6.753 1.00 0.00 H new ATOM 0 HA LYS A 27 0.567 -4.029 -6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.049 -3.518 -9.120 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.146 -2.710 -8.017 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.603 -3.485 -9.653 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.727 -4.747 -8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.440 -6.267 -9.693 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.647 -5.003 -10.613 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.133 -5.798 -12.204 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.087 -4.503 -11.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.374 -6.530 -11.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.184 -6.122 -10.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.260 -7.376 -10.743 1.00 0.00 H new ATOM 364 N CYS A 28 -0.476 -5.796 -8.270 1.00 0.00 N ATOM 365 CA CYS A 28 -1.148 -6.964 -8.827 1.00 0.00 C ATOM 366 C CYS A 28 -0.353 -7.544 -9.993 1.00 0.00 C ATOM 367 O CYS A 28 0.533 -6.889 -10.541 1.00 0.00 O ATOM 368 CB CYS A 28 -2.558 -6.594 -9.291 1.00 0.00 C ATOM 369 SG CYS A 28 -3.655 -8.026 -9.549 1.00 0.00 S ATOM 0 H CYS A 28 -1.044 -4.949 -8.257 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.217 -7.720 -8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.010 -5.932 -8.553 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.487 -6.032 -10.222 1.00 0.00 H new ATOM 374 N MET A 29 -0.676 -8.778 -10.367 1.00 0.00 N ATOM 375 CA MET A 29 0.007 -9.446 -11.468 1.00 0.00 C ATOM 376 C MET A 29 -0.910 -9.573 -12.680 1.00 0.00 C ATOM 377 O MET A 29 -0.452 -9.549 -13.822 1.00 0.00 O ATOM 378 CB MET A 29 0.490 -10.831 -11.033 1.00 0.00 C ATOM 379 CG MET A 29 1.600 -10.790 -9.995 1.00 0.00 C ATOM 380 SD MET A 29 3.175 -10.247 -10.685 1.00 0.00 S ATOM 381 CE MET A 29 3.861 -11.809 -11.232 1.00 0.00 C ATOM 0 H MET A 29 -1.406 -9.335 -9.924 1.00 0.00 H new ATOM 0 HA MET A 29 0.869 -8.840 -11.748 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.354 -11.390 -10.629 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.843 -11.375 -11.909 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.311 -10.119 -9.186 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.721 -11.781 -9.559 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.839 -11.639 -11.683 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.967 -12.479 -10.379 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.196 -12.261 -11.968 1.00 0.00 H new ATOM 391 N MET A 30 -2.207 -9.707 -12.423 1.00 0.00 N ATOM 392 CA MET A 30 -3.188 -9.836 -13.494 1.00 0.00 C ATOM 393 C MET A 30 -3.443 -8.490 -14.164 1.00 0.00 C ATOM 394 O MET A 30 -3.153 -8.308 -15.347 1.00 0.00 O ATOM 395 CB MET A 30 -4.500 -10.403 -12.948 1.00 0.00 C ATOM 396 CG MET A 30 -5.729 -9.938 -13.713 1.00 0.00 C ATOM 397 SD MET A 30 -5.720 -10.475 -15.434 1.00 0.00 S ATOM 398 CE MET A 30 -7.420 -11.001 -15.633 1.00 0.00 C ATOM 0 H MET A 30 -2.603 -9.729 -11.483 1.00 0.00 H new ATOM 0 HA MET A 30 -2.786 -10.522 -14.239 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.455 -11.492 -12.976 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.603 -10.115 -11.902 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.624 -10.320 -13.222 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.785 -8.850 -13.676 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.573 -11.361 -16.650 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.638 -11.803 -14.927 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.086 -10.159 -15.443 1.00 0.00 H new ATOM 408 N CYS A 31 -3.987 -7.547 -13.401 1.00 0.00 N ATOM 409 CA CYS A 31 -4.281 -6.217 -13.920 1.00 0.00 C ATOM 410 C CYS A 31 -3.091 -5.282 -13.725 1.00 0.00 C ATOM 411 O CYS A 31 -2.973 -4.261 -14.402 1.00 0.00 O ATOM 412 CB CYS A 31 -5.517 -5.639 -13.228 1.00 0.00 C ATOM 413 SG CYS A 31 -5.237 -5.145 -11.497 1.00 0.00 S ATOM 0 H CYS A 31 -4.233 -7.680 -12.420 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.479 -6.306 -14.988 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.863 -4.772 -13.791 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.317 -6.379 -13.259 1.00 0.00 H new ATOM 418 N ASP A 32 -2.212 -5.638 -12.795 1.00 0.00 N ATOM 419 CA ASP A 32 -1.030 -4.832 -12.511 1.00 0.00 C ATOM 420 C ASP A 32 -1.425 -3.453 -11.994 1.00 0.00 C ATOM 421 O ASP A 32 -0.880 -2.436 -12.426 1.00 0.00 O ATOM 422 CB ASP A 32 -0.168 -4.692 -13.767 1.00 0.00 C ATOM 423 CG ASP A 32 0.755 -5.877 -13.971 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.258 -7.022 -13.971 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.974 -5.659 -14.130 1.00 0.00 O ATOM 0 H ASP A 32 -2.295 -6.480 -12.225 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.452 -5.338 -11.738 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.815 -4.585 -14.638 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.426 -3.781 -13.697 1.00 0.00 H new ATOM 430 N VAL A 33 -2.376 -3.424 -11.066 1.00 0.00 N ATOM 431 CA VAL A 33 -2.844 -2.170 -10.489 1.00 0.00 C ATOM 432 C VAL A 33 -2.232 -1.935 -9.112 1.00 0.00 C ATOM 433 O VAL A 33 -2.008 -2.878 -8.353 1.00 0.00 O ATOM 434 CB VAL A 33 -4.380 -2.146 -10.366 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.832 -2.970 -9.170 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.884 -0.715 -10.260 1.00 0.00 C ATOM 0 H VAL A 33 -2.838 -4.256 -10.698 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.528 -1.375 -11.165 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.807 -2.590 -11.265 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.919 -2.942 -9.099 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.503 -4.002 -9.294 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.398 -2.558 -8.259 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.971 -0.717 -10.174 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.451 -0.241 -9.379 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.592 -0.159 -11.151 1.00 0.00 H new ATOM 446 N ARG A 34 -1.964 -0.672 -8.797 1.00 0.00 N ATOM 447 CA ARG A 34 -1.377 -0.314 -7.512 1.00 0.00 C ATOM 448 C ARG A 34 -2.297 -0.715 -6.363 1.00 0.00 C ATOM 449 O ARG A 34 -3.520 -0.629 -6.473 1.00 0.00 O ATOM 450 CB ARG A 34 -1.100 1.190 -7.455 1.00 0.00 C ATOM 451 CG ARG A 34 -2.349 2.032 -7.255 1.00 0.00 C ATOM 452 CD ARG A 34 -3.054 2.306 -8.574 1.00 0.00 C ATOM 453 NE ARG A 34 -3.957 3.450 -8.485 1.00 0.00 N ATOM 454 CZ ARG A 34 -3.576 4.706 -8.689 1.00 0.00 C ATOM 455 NH1 ARG A 34 -2.315 4.978 -8.994 1.00 0.00 N ATOM 456 NH2 ARG A 34 -4.457 5.693 -8.590 1.00 0.00 N ATOM 0 H ARG A 34 -2.144 0.120 -9.414 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.436 -0.855 -7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.402 1.392 -6.642 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.610 1.496 -8.379 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.031 1.518 -6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.080 2.976 -6.782 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.311 2.490 -9.350 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.617 1.422 -8.874 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.935 3.275 -8.253 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.635 4.222 -9.073 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.025 5.943 -9.150 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.429 5.488 -8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.163 6.657 -8.747 1.00 0.00 H new ATOM 470 N LYS A 35 -1.700 -1.155 -5.260 1.00 0.00 N ATOM 471 CA LYS A 35 -2.464 -1.570 -4.089 1.00 0.00 C ATOM 472 C LYS A 35 -2.235 -0.614 -2.923 1.00 0.00 C ATOM 473 O LYS A 35 -1.354 0.243 -2.975 1.00 0.00 O ATOM 474 CB LYS A 35 -2.077 -2.993 -3.680 1.00 0.00 C ATOM 475 CG LYS A 35 -0.883 -3.053 -2.743 1.00 0.00 C ATOM 476 CD LYS A 35 -0.722 -4.436 -2.134 1.00 0.00 C ATOM 477 CE LYS A 35 0.046 -4.380 -0.822 1.00 0.00 C ATOM 478 NZ LYS A 35 1.447 -3.916 -1.018 1.00 0.00 N ATOM 0 H LYS A 35 -0.689 -1.233 -5.153 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.522 -1.549 -4.350 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.931 -3.468 -3.198 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.854 -3.572 -4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.022 -2.787 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.005 -2.316 -1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.704 -4.877 -1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.199 -5.085 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.465 -3.710 -0.131 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.052 -5.368 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.096 -4.544 -0.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.680 -3.935 -2.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.545 -2.945 -0.658 1.00 0.00 H new ATOM 492 N GLY A 36 -3.033 -0.769 -1.871 1.00 0.00 N ATOM 493 CA GLY A 36 -2.899 0.087 -0.706 1.00 0.00 C ATOM 494 C GLY A 36 -3.271 1.527 -0.999 1.00 0.00 C ATOM 495 O GLY A 36 -3.177 1.981 -2.139 1.00 0.00 O ATOM 0 H GLY A 36 -3.770 -1.471 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.533 -0.293 0.095 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.871 0.047 -0.346 1.00 0.00 H new ATOM 499 N THR A 37 -3.698 2.247 0.034 1.00 0.00 N ATOM 500 CA THR A 37 -4.089 3.643 -0.118 1.00 0.00 C ATOM 501 C THR A 37 -2.931 4.578 0.212 1.00 0.00 C ATOM 502 O THR A 37 -2.433 4.589 1.338 1.00 0.00 O ATOM 503 CB THR A 37 -5.289 3.992 0.783 1.00 0.00 C ATOM 504 OG1 THR A 37 -4.967 3.724 2.152 1.00 0.00 O ATOM 505 CG2 THR A 37 -6.519 3.192 0.380 1.00 0.00 C ATOM 0 H THR A 37 -3.782 1.886 0.984 1.00 0.00 H new ATOM 0 HA THR A 37 -4.376 3.779 -1.161 1.00 0.00 H new ATOM 0 HB THR A 37 -5.510 5.053 0.663 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.001 3.818 2.285 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.353 3.455 1.030 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.779 3.420 -0.654 1.00 0.00 H new ATOM 0 HG23 THR A 37 -6.307 2.127 0.475 1.00 0.00 H new ATOM 513 N SER A 38 -2.508 5.361 -0.775 1.00 0.00 N ATOM 514 CA SER A 38 -1.406 6.297 -0.589 1.00 0.00 C ATOM 515 C SER A 38 -0.137 5.565 -0.163 1.00 0.00 C ATOM 516 O SER A 38 0.592 6.021 0.718 1.00 0.00 O ATOM 517 CB SER A 38 -1.775 7.351 0.456 1.00 0.00 C ATOM 518 OG SER A 38 -0.983 8.517 0.307 1.00 0.00 O ATOM 0 H SER A 38 -2.912 5.366 -1.712 1.00 0.00 H new ATOM 0 HA SER A 38 -1.217 6.791 -1.542 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.830 7.609 0.360 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.638 6.940 1.456 1.00 0.00 H new ATOM 0 HG SER A 38 -0.034 8.274 0.338 1.00 0.00 H new ATOM 524 N THR A 39 0.121 4.424 -0.796 1.00 0.00 N ATOM 525 CA THR A 39 1.301 3.627 -0.483 1.00 0.00 C ATOM 526 C THR A 39 2.542 4.504 -0.364 1.00 0.00 C ATOM 527 O THR A 39 3.426 4.238 0.451 1.00 0.00 O ATOM 528 CB THR A 39 1.550 2.548 -1.554 1.00 0.00 C ATOM 529 OG1 THR A 39 2.743 1.819 -1.246 1.00 0.00 O ATOM 530 CG2 THR A 39 1.673 3.175 -2.934 1.00 0.00 C ATOM 0 H THR A 39 -0.471 4.032 -1.528 1.00 0.00 H new ATOM 0 HA THR A 39 1.109 3.142 0.474 1.00 0.00 H new ATOM 0 HB THR A 39 0.700 1.866 -1.557 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.894 1.134 -1.930 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.849 2.394 -3.674 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.752 3.704 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.507 3.876 -2.942 1.00 0.00 H new ATOM 538 N ARG A 40 2.601 5.552 -1.180 1.00 0.00 N ATOM 539 CA ARG A 40 3.735 6.468 -1.165 1.00 0.00 C ATOM 540 C ARG A 40 3.513 7.592 -0.157 1.00 0.00 C ATOM 541 O ARG A 40 2.386 8.045 0.046 1.00 0.00 O ATOM 542 CB ARG A 40 3.960 7.056 -2.560 1.00 0.00 C ATOM 543 CG ARG A 40 4.684 6.115 -3.508 1.00 0.00 C ATOM 544 CD ARG A 40 5.350 6.873 -4.645 1.00 0.00 C ATOM 545 NE ARG A 40 6.387 7.782 -4.164 1.00 0.00 N ATOM 546 CZ ARG A 40 7.435 8.152 -4.891 1.00 0.00 C ATOM 547 NH1 ARG A 40 7.585 7.693 -6.126 1.00 0.00 N ATOM 548 NH2 ARG A 40 8.336 8.983 -4.382 1.00 0.00 N ATOM 0 H ARG A 40 1.877 5.787 -1.859 1.00 0.00 H new ATOM 0 HA ARG A 40 4.620 5.906 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.996 7.323 -2.992 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.534 7.978 -2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.435 5.549 -2.957 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.977 5.393 -3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.788 6.163 -5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.597 7.440 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 40 6.302 8.153 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.894 7.054 -6.520 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.391 7.979 -6.682 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.224 9.338 -3.432 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.141 9.267 -4.941 1.00 0.00 H new ATOM 562 N LYS A 41 4.595 8.037 0.472 1.00 0.00 N ATOM 563 CA LYS A 41 4.520 9.108 1.459 1.00 0.00 C ATOM 564 C LYS A 41 5.080 10.409 0.893 1.00 0.00 C ATOM 565 O LYS A 41 6.270 10.526 0.601 1.00 0.00 O ATOM 566 CB LYS A 41 5.288 8.718 2.724 1.00 0.00 C ATOM 567 CG LYS A 41 4.492 7.835 3.670 1.00 0.00 C ATOM 568 CD LYS A 41 5.357 7.312 4.805 1.00 0.00 C ATOM 569 CE LYS A 41 4.812 6.007 5.365 1.00 0.00 C ATOM 570 NZ LYS A 41 4.991 4.877 4.412 1.00 0.00 N ATOM 0 H LYS A 41 5.535 7.673 0.316 1.00 0.00 H new ATOM 0 HA LYS A 41 3.471 9.263 1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.203 8.198 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.587 9.624 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.655 8.401 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.069 6.996 3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.375 7.159 4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.407 8.057 5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.317 5.775 6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.753 6.124 5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.932 3.976 4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.245 4.912 3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.921 4.953 3.954 1.00 0.00 H new ATOM 584 N PRO A 42 4.204 11.412 0.735 1.00 0.00 N ATOM 585 CA PRO A 42 4.589 12.723 0.205 1.00 0.00 C ATOM 586 C PRO A 42 5.461 13.509 1.178 1.00 0.00 C ATOM 587 O PRO A 42 5.641 13.107 2.328 1.00 0.00 O ATOM 588 CB PRO A 42 3.247 13.431 -0.001 1.00 0.00 C ATOM 589 CG PRO A 42 2.321 12.775 0.965 1.00 0.00 C ATOM 590 CD PRO A 42 2.769 11.343 1.061 1.00 0.00 C ATOM 0 HA PRO A 42 5.185 12.636 -0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.330 14.500 0.193 1.00 0.00 H new ATOM 0 HB3 PRO A 42 2.894 13.320 -1.026 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.363 13.263 1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.289 12.839 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.603 10.936 2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.228 10.705 0.362 1.00 0.00 H new ATOM 598 N ARG A 43 6.000 14.630 0.710 1.00 0.00 N ATOM 599 CA ARG A 43 6.854 15.471 1.539 1.00 0.00 C ATOM 600 C ARG A 43 7.080 16.830 0.884 1.00 0.00 C ATOM 601 O ARG A 43 7.041 16.972 -0.338 1.00 0.00 O ATOM 602 CB ARG A 43 8.198 14.783 1.787 1.00 0.00 C ATOM 603 CG ARG A 43 9.042 14.626 0.533 1.00 0.00 C ATOM 604 CD ARG A 43 8.758 13.307 -0.169 1.00 0.00 C ATOM 605 NE ARG A 43 9.113 12.158 0.661 1.00 0.00 N ATOM 606 CZ ARG A 43 9.419 10.963 0.168 1.00 0.00 C ATOM 607 NH1 ARG A 43 9.413 10.761 -1.142 1.00 0.00 N ATOM 608 NH2 ARG A 43 9.732 9.967 0.987 1.00 0.00 N ATOM 0 H ARG A 43 5.860 14.977 -0.239 1.00 0.00 H new ATOM 0 HA ARG A 43 6.351 15.626 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.760 15.357 2.524 1.00 0.00 H new ATOM 0 HB3 ARG A 43 8.018 13.799 2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.840 15.453 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.099 14.680 0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.700 13.254 -0.428 1.00 0.00 H new ATOM 0 HD3 ARG A 43 9.317 13.266 -1.104 1.00 0.00 H new ATOM 0 HE ARG A 43 9.127 12.280 1.674 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.173 11.524 -1.775 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.648 9.842 -1.517 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.738 10.119 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.967 9.050 0.608 1.00 0.00 H new ATOM 622 N PRO A 44 7.321 17.855 1.715 1.00 0.00 N ATOM 623 CA PRO A 44 7.558 19.221 1.239 1.00 0.00 C ATOM 624 C PRO A 44 8.895 19.362 0.520 1.00 0.00 C ATOM 625 O PRO A 44 9.306 20.465 0.161 1.00 0.00 O ATOM 626 CB PRO A 44 7.552 20.051 2.525 1.00 0.00 C ATOM 627 CG PRO A 44 7.942 19.092 3.596 1.00 0.00 C ATOM 628 CD PRO A 44 7.382 17.759 3.183 1.00 0.00 C ATOM 0 HA PRO A 44 6.810 19.533 0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.254 20.882 2.463 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.568 20.479 2.716 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.026 19.044 3.701 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.541 19.401 4.561 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.021 16.937 3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.397 17.585 3.616 1.00 0.00 H new ATOM 636 N VAL A 45 9.572 18.236 0.314 1.00 0.00 N ATOM 637 CA VAL A 45 10.863 18.233 -0.364 1.00 0.00 C ATOM 638 C VAL A 45 10.789 17.475 -1.684 1.00 0.00 C ATOM 639 O VAL A 45 10.745 16.245 -1.705 1.00 0.00 O ATOM 640 CB VAL A 45 11.957 17.602 0.517 1.00 0.00 C ATOM 641 CG1 VAL A 45 13.280 17.545 -0.233 1.00 0.00 C ATOM 642 CG2 VAL A 45 12.106 18.376 1.818 1.00 0.00 C ATOM 0 H VAL A 45 9.248 17.314 0.607 1.00 0.00 H new ATOM 0 HA VAL A 45 11.120 19.274 -0.561 1.00 0.00 H new ATOM 0 HB VAL A 45 11.660 16.582 0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.041 17.096 0.405 1.00 0.00 H new ATOM 0 HG12 VAL A 45 13.162 16.944 -1.134 1.00 0.00 H new ATOM 0 HG13 VAL A 45 13.586 18.554 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 45 12.883 17.916 2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.380 19.408 1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.161 18.360 2.361 1.00 0.00 H new ATOM 652 N SER A 46 10.775 18.218 -2.787 1.00 0.00 N ATOM 653 CA SER A 46 10.703 17.617 -4.113 1.00 0.00 C ATOM 654 C SER A 46 12.084 17.165 -4.580 1.00 0.00 C ATOM 655 O SER A 46 13.103 17.707 -4.153 1.00 0.00 O ATOM 656 CB SER A 46 10.113 18.610 -5.115 1.00 0.00 C ATOM 657 OG SER A 46 8.701 18.663 -5.010 1.00 0.00 O ATOM 0 H SER A 46 10.813 19.237 -2.788 1.00 0.00 H new ATOM 0 HA SER A 46 10.054 16.743 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 46 10.531 19.601 -4.939 1.00 0.00 H new ATOM 0 HB3 SER A 46 10.395 18.321 -6.127 1.00 0.00 H new ATOM 0 HG SER A 46 8.349 19.306 -5.660 1.00 0.00 H new ATOM 663 N GLN A 47 12.107 16.169 -5.460 1.00 0.00 N ATOM 664 CA GLN A 47 13.362 15.643 -5.985 1.00 0.00 C ATOM 665 C GLN A 47 13.364 15.661 -7.510 1.00 0.00 C ATOM 666 O GLN A 47 12.588 14.950 -8.149 1.00 0.00 O ATOM 667 CB GLN A 47 13.594 14.219 -5.479 1.00 0.00 C ATOM 668 CG GLN A 47 13.973 14.150 -4.008 1.00 0.00 C ATOM 669 CD GLN A 47 13.649 12.806 -3.385 1.00 0.00 C ATOM 670 OE1 GLN A 47 14.042 11.759 -3.899 1.00 0.00 O ATOM 671 NE2 GLN A 47 12.928 12.830 -2.269 1.00 0.00 N ATOM 0 H GLN A 47 11.272 15.710 -5.824 1.00 0.00 H new ATOM 0 HA GLN A 47 14.171 16.282 -5.632 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.689 13.633 -5.640 1.00 0.00 H new ATOM 0 HB3 GLN A 47 14.383 13.756 -6.071 1.00 0.00 H new ATOM 0 HG2 GLN A 47 15.040 14.348 -3.902 1.00 0.00 H new ATOM 0 HG3 GLN A 47 13.447 14.935 -3.464 1.00 0.00 H new ATOM 0 HE21 GLN A 47 12.623 13.721 -1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.679 11.957 -1.804 1.00 0.00 H new ATOM 680 N SER A 48 14.239 16.477 -8.087 1.00 0.00 N ATOM 681 CA SER A 48 14.339 16.590 -9.537 1.00 0.00 C ATOM 682 C SER A 48 14.729 15.254 -10.161 1.00 0.00 C ATOM 683 O SER A 48 15.838 14.761 -9.957 1.00 0.00 O ATOM 684 CB SER A 48 15.363 17.662 -9.917 1.00 0.00 C ATOM 685 OG SER A 48 14.841 18.963 -9.708 1.00 0.00 O ATOM 0 H SER A 48 14.890 17.070 -7.572 1.00 0.00 H new ATOM 0 HA SER A 48 13.361 16.879 -9.922 1.00 0.00 H new ATOM 0 HB2 SER A 48 16.269 17.531 -9.325 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.646 17.544 -10.963 1.00 0.00 H new ATOM 0 HG SER A 48 15.515 19.630 -9.957 1.00 0.00 H new ATOM 691 N GLY A 49 13.808 14.672 -10.922 1.00 0.00 N ATOM 692 CA GLY A 49 14.073 13.398 -11.564 1.00 0.00 C ATOM 693 C GLY A 49 13.955 12.229 -10.606 1.00 0.00 C ATOM 694 O GLY A 49 14.420 12.284 -9.467 1.00 0.00 O ATOM 0 H GLY A 49 12.883 15.060 -11.106 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.375 13.259 -12.390 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.075 13.412 -11.993 1.00 0.00 H new ATOM 698 N PRO A 50 13.317 11.143 -11.066 1.00 0.00 N ATOM 699 CA PRO A 50 13.123 9.936 -10.257 1.00 0.00 C ATOM 700 C PRO A 50 14.428 9.187 -10.011 1.00 0.00 C ATOM 701 O PRO A 50 14.621 8.588 -8.953 1.00 0.00 O ATOM 702 CB PRO A 50 12.171 9.089 -11.105 1.00 0.00 C ATOM 703 CG PRO A 50 12.404 9.545 -12.504 1.00 0.00 C ATOM 704 CD PRO A 50 12.737 11.009 -12.413 1.00 0.00 C ATOM 0 HA PRO A 50 12.738 10.169 -9.264 1.00 0.00 H new ATOM 0 HB2 PRO A 50 12.382 8.025 -10.995 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.134 9.240 -10.807 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.219 8.987 -12.965 1.00 0.00 H new ATOM 0 HG3 PRO A 50 11.519 9.384 -13.119 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.444 11.309 -13.187 1.00 0.00 H new ATOM 0 HD3 PRO A 50 11.850 11.631 -12.532 1.00 0.00 H new ATOM 712 N SER A 51 15.321 9.225 -10.994 1.00 0.00 N ATOM 713 CA SER A 51 16.607 8.546 -10.886 1.00 0.00 C ATOM 714 C SER A 51 17.758 9.537 -11.031 1.00 0.00 C ATOM 715 O SER A 51 17.723 10.426 -11.882 1.00 0.00 O ATOM 716 CB SER A 51 16.722 7.454 -11.950 1.00 0.00 C ATOM 717 OG SER A 51 15.978 6.304 -11.584 1.00 0.00 O ATOM 0 H SER A 51 15.178 9.719 -11.875 1.00 0.00 H new ATOM 0 HA SER A 51 16.667 8.088 -9.899 1.00 0.00 H new ATOM 0 HB2 SER A 51 16.362 7.834 -12.906 1.00 0.00 H new ATOM 0 HB3 SER A 51 17.769 7.185 -12.087 1.00 0.00 H new ATOM 0 HG SER A 51 16.067 5.621 -12.282 1.00 0.00 H new ATOM 723 N SER A 52 18.778 9.377 -10.193 1.00 0.00 N ATOM 724 CA SER A 52 19.939 10.259 -10.224 1.00 0.00 C ATOM 725 C SER A 52 21.229 9.465 -10.041 1.00 0.00 C ATOM 726 O SER A 52 21.204 8.303 -9.638 1.00 0.00 O ATOM 727 CB SER A 52 19.824 11.326 -9.135 1.00 0.00 C ATOM 728 OG SER A 52 20.703 12.409 -9.387 1.00 0.00 O ATOM 0 H SER A 52 18.824 8.645 -9.484 1.00 0.00 H new ATOM 0 HA SER A 52 19.969 10.747 -11.198 1.00 0.00 H new ATOM 0 HB2 SER A 52 18.798 11.690 -9.085 1.00 0.00 H new ATOM 0 HB3 SER A 52 20.053 10.886 -8.165 1.00 0.00 H new ATOM 0 HG SER A 52 20.609 13.078 -8.677 1.00 0.00 H new ATOM 734 N GLY A 53 22.356 10.103 -10.341 1.00 0.00 N ATOM 735 CA GLY A 53 23.641 9.442 -10.203 1.00 0.00 C ATOM 736 C GLY A 53 24.482 9.543 -11.461 1.00 0.00 C ATOM 737 O GLY A 53 24.219 8.816 -12.417 1.00 0.00 O ATOM 0 H GLY A 53 22.402 11.065 -10.677 1.00 0.00 H new ATOM 0 HA2 GLY A 53 24.186 9.884 -9.369 1.00 0.00 H new ATOM 0 HA3 GLY A 53 23.482 8.392 -9.959 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.683 -7.015 -10.179 1.00 0.00 ZN