USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0071) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 27 SER OG : rot -66:sc= 0.19 USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0561 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 31:sc= 0.186 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -58:sc= 0.0939 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0161) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -77:sc= 0.927 USER MOD Single : A 39 LYS NZ :NH3+ 154:sc=-0.000197 (180deg=-0.778) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.535 -24.236 -18.681 1.00 0.00 N ATOM 2 CA GLY A 1 14.562 -24.682 -17.300 1.00 0.00 C ATOM 3 C GLY A 1 14.029 -26.091 -17.136 1.00 0.00 C ATOM 4 O GLY A 1 13.274 -26.579 -17.977 1.00 0.00 O ATOM 0 H1 GLY A 1 15.504 -24.219 -19.059 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.954 -24.889 -19.245 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.128 -23.280 -18.729 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.585 -24.638 -16.927 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.971 -24.000 -16.689 1.00 0.00 H new ATOM 8 N SER A 2 14.424 -26.748 -16.050 1.00 0.00 N ATOM 9 CA SER A 2 13.985 -28.112 -15.780 1.00 0.00 C ATOM 10 C SER A 2 12.531 -28.134 -15.318 1.00 0.00 C ATOM 11 O SER A 2 11.707 -28.870 -15.861 1.00 0.00 O ATOM 12 CB SER A 2 14.878 -28.757 -14.719 1.00 0.00 C ATOM 13 OG SER A 2 14.717 -30.165 -14.704 1.00 0.00 O ATOM 0 H SER A 2 15.047 -26.358 -15.343 1.00 0.00 H new ATOM 0 HA SER A 2 14.063 -28.682 -16.706 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.921 -28.509 -14.917 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.635 -28.350 -13.738 1.00 0.00 H new ATOM 0 HG SER A 2 15.300 -30.554 -14.019 1.00 0.00 H new ATOM 19 N SER A 3 12.224 -27.321 -14.313 1.00 0.00 N ATOM 20 CA SER A 3 10.870 -27.249 -13.774 1.00 0.00 C ATOM 21 C SER A 3 10.591 -25.868 -13.190 1.00 0.00 C ATOM 22 O SER A 3 11.513 -25.107 -12.898 1.00 0.00 O ATOM 23 CB SER A 3 10.668 -28.320 -12.700 1.00 0.00 C ATOM 24 OG SER A 3 10.212 -29.534 -13.271 1.00 0.00 O ATOM 0 H SER A 3 12.894 -26.703 -13.855 1.00 0.00 H new ATOM 0 HA SER A 3 10.170 -27.427 -14.591 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.606 -28.492 -12.173 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.947 -27.968 -11.962 1.00 0.00 H new ATOM 0 HG SER A 3 10.569 -29.622 -14.180 1.00 0.00 H new ATOM 30 N GLY A 4 9.311 -25.550 -13.023 1.00 0.00 N ATOM 31 CA GLY A 4 8.931 -24.261 -12.474 1.00 0.00 C ATOM 32 C GLY A 4 7.856 -23.576 -13.295 1.00 0.00 C ATOM 33 O GLY A 4 8.016 -23.379 -14.499 1.00 0.00 O ATOM 0 H GLY A 4 8.530 -26.162 -13.258 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.574 -24.395 -11.453 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.810 -23.618 -12.422 1.00 0.00 H new ATOM 37 N SER A 5 6.757 -23.213 -12.641 1.00 0.00 N ATOM 38 CA SER A 5 5.649 -22.551 -13.319 1.00 0.00 C ATOM 39 C SER A 5 5.180 -21.332 -12.530 1.00 0.00 C ATOM 40 O SER A 5 4.413 -21.455 -11.575 1.00 0.00 O ATOM 41 CB SER A 5 4.486 -23.526 -13.513 1.00 0.00 C ATOM 42 OG SER A 5 3.455 -22.943 -14.290 1.00 0.00 O ATOM 0 H SER A 5 6.610 -23.366 -11.643 1.00 0.00 H new ATOM 0 HA SER A 5 6.000 -22.217 -14.295 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.845 -24.432 -14.001 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.090 -23.822 -12.542 1.00 0.00 H new ATOM 0 HG SER A 5 2.725 -23.587 -14.400 1.00 0.00 H new ATOM 48 N SER A 6 5.646 -20.156 -12.937 1.00 0.00 N ATOM 49 CA SER A 6 5.278 -18.915 -12.267 1.00 0.00 C ATOM 50 C SER A 6 4.507 -17.996 -13.209 1.00 0.00 C ATOM 51 O SER A 6 4.752 -16.792 -13.260 1.00 0.00 O ATOM 52 CB SER A 6 6.528 -18.200 -11.750 1.00 0.00 C ATOM 53 OG SER A 6 6.191 -17.207 -10.797 1.00 0.00 O ATOM 0 H SER A 6 6.279 -20.037 -13.728 1.00 0.00 H new ATOM 0 HA SER A 6 4.634 -19.164 -11.423 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.205 -18.925 -11.300 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.060 -17.742 -12.584 1.00 0.00 H new ATOM 0 HG SER A 6 5.574 -16.561 -11.201 1.00 0.00 H new ATOM 59 N GLY A 7 3.571 -18.576 -13.956 1.00 0.00 N ATOM 60 CA GLY A 7 2.777 -17.796 -14.888 1.00 0.00 C ATOM 61 C GLY A 7 1.414 -18.409 -15.142 1.00 0.00 C ATOM 62 O GLY A 7 1.021 -18.612 -16.291 1.00 0.00 O ATOM 0 H GLY A 7 3.349 -19.571 -13.932 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.651 -16.786 -14.497 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.314 -17.707 -15.832 1.00 0.00 H new ATOM 66 N THR A 8 0.691 -18.707 -14.067 1.00 0.00 N ATOM 67 CA THR A 8 -0.634 -19.303 -14.179 1.00 0.00 C ATOM 68 C THR A 8 -1.724 -18.280 -13.879 1.00 0.00 C ATOM 69 O THR A 8 -2.776 -18.274 -14.516 1.00 0.00 O ATOM 70 CB THR A 8 -0.794 -20.501 -13.224 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.406 -20.125 -11.898 1.00 0.00 O ATOM 72 CG2 THR A 8 0.048 -21.680 -13.690 1.00 0.00 C ATOM 0 H THR A 8 1.001 -18.545 -13.109 1.00 0.00 H new ATOM 0 HA THR A 8 -0.738 -19.651 -15.207 1.00 0.00 H new ATOM 0 HB THR A 8 -1.842 -20.801 -13.224 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.512 -20.891 -11.296 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.081 -22.514 -13.000 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.269 -21.982 -14.688 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.098 -21.389 -13.716 1.00 0.00 H new ATOM 80 N GLY A 9 -1.465 -17.414 -12.903 1.00 0.00 N ATOM 81 CA GLY A 9 -2.434 -16.398 -12.536 1.00 0.00 C ATOM 82 C GLY A 9 -2.133 -15.055 -13.171 1.00 0.00 C ATOM 83 O GLY A 9 -1.028 -14.827 -13.662 1.00 0.00 O ATOM 0 H GLY A 9 -0.601 -17.398 -12.360 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.430 -16.724 -12.837 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.449 -16.289 -11.452 1.00 0.00 H new ATOM 87 N GLN A 10 -3.120 -14.164 -13.162 1.00 0.00 N ATOM 88 CA GLN A 10 -2.956 -12.837 -13.744 1.00 0.00 C ATOM 89 C GLN A 10 -3.948 -11.850 -13.138 1.00 0.00 C ATOM 90 O GLN A 10 -5.121 -12.173 -12.948 1.00 0.00 O ATOM 91 CB GLN A 10 -3.139 -12.896 -15.261 1.00 0.00 C ATOM 92 CG GLN A 10 -2.184 -13.857 -15.952 1.00 0.00 C ATOM 93 CD GLN A 10 -2.432 -13.953 -17.445 1.00 0.00 C ATOM 94 OE1 GLN A 10 -3.569 -14.123 -17.887 1.00 0.00 O ATOM 95 NE2 GLN A 10 -1.367 -13.844 -18.230 1.00 0.00 N ATOM 0 H GLN A 10 -4.041 -14.337 -12.758 1.00 0.00 H new ATOM 0 HA GLN A 10 -1.946 -12.492 -13.520 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.164 -13.192 -15.484 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.999 -11.897 -15.675 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.158 -13.532 -15.778 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.285 -14.847 -15.506 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.444 -13.704 -17.820 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.472 -13.900 -19.243 1.00 0.00 H new ATOM 104 N ARG A 11 -3.470 -10.648 -12.836 1.00 0.00 N ATOM 105 CA ARG A 11 -4.316 -9.614 -12.250 1.00 0.00 C ATOM 106 C ARG A 11 -4.686 -8.561 -13.290 1.00 0.00 C ATOM 107 O ARG A 11 -3.895 -8.212 -14.166 1.00 0.00 O ATOM 108 CB ARG A 11 -3.604 -8.952 -11.069 1.00 0.00 C ATOM 109 CG ARG A 11 -3.627 -9.786 -9.799 1.00 0.00 C ATOM 110 CD ARG A 11 -4.930 -9.603 -9.037 1.00 0.00 C ATOM 111 NE ARG A 11 -5.052 -10.547 -7.928 1.00 0.00 N ATOM 112 CZ ARG A 11 -5.408 -11.817 -8.081 1.00 0.00 C ATOM 113 NH1 ARG A 11 -5.675 -12.295 -9.288 1.00 0.00 N ATOM 114 NH2 ARG A 11 -5.497 -12.614 -7.023 1.00 0.00 N ATOM 0 H ARG A 11 -2.502 -10.365 -12.987 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.232 -10.087 -11.895 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.568 -8.754 -11.345 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.071 -7.987 -10.869 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.496 -10.838 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.789 -9.504 -9.162 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.986 -8.584 -8.654 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.770 -9.734 -9.719 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.853 -10.212 -6.985 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.607 -11.687 -10.104 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.948 -13.271 -9.401 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.292 -12.251 -6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.771 -13.590 -7.141 1.00 0.00 H new ATOM 128 N PRO A 12 -5.920 -8.042 -13.194 1.00 0.00 N ATOM 129 CA PRO A 12 -6.424 -7.022 -14.117 1.00 0.00 C ATOM 130 C PRO A 12 -5.736 -5.675 -13.924 1.00 0.00 C ATOM 131 O PRO A 12 -5.753 -4.825 -14.815 1.00 0.00 O ATOM 132 CB PRO A 12 -7.908 -6.921 -13.758 1.00 0.00 C ATOM 133 CG PRO A 12 -7.986 -7.368 -12.339 1.00 0.00 C ATOM 134 CD PRO A 12 -6.917 -8.412 -12.175 1.00 0.00 C ATOM 0 HA PRO A 12 -6.241 -7.288 -15.158 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.274 -5.901 -13.872 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.516 -7.552 -14.406 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.824 -6.533 -11.657 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.970 -7.778 -12.112 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.491 -8.397 -11.172 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.307 -9.416 -12.340 1.00 0.00 H new ATOM 142 N TYR A 13 -5.131 -5.487 -12.757 1.00 0.00 N ATOM 143 CA TYR A 13 -4.439 -4.241 -12.447 1.00 0.00 C ATOM 144 C TYR A 13 -2.969 -4.500 -12.127 1.00 0.00 C ATOM 145 O TYR A 13 -2.622 -4.861 -11.004 1.00 0.00 O ATOM 146 CB TYR A 13 -5.113 -3.539 -11.267 1.00 0.00 C ATOM 147 CG TYR A 13 -6.617 -3.456 -11.390 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.212 -2.677 -12.375 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.445 -4.159 -10.523 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.586 -2.598 -12.491 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.820 -4.087 -10.632 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.386 -3.305 -11.618 1.00 0.00 C ATOM 153 OH TYR A 13 -10.755 -3.230 -11.731 1.00 0.00 O ATOM 0 H TYR A 13 -5.105 -6.181 -12.010 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.494 -3.596 -13.324 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.861 -4.068 -10.348 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.708 -2.531 -11.176 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.589 -2.124 -13.062 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.006 -4.772 -9.750 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.032 -1.986 -13.261 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.449 -4.640 -9.949 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.171 -3.788 -11.041 1.00 0.00 H new ATOM 163 N GLU A 14 -2.112 -4.311 -13.125 1.00 0.00 N ATOM 164 CA GLU A 14 -0.680 -4.523 -12.951 1.00 0.00 C ATOM 165 C GLU A 14 0.099 -3.241 -13.231 1.00 0.00 C ATOM 166 O GLU A 14 -0.347 -2.385 -13.995 1.00 0.00 O ATOM 167 CB GLU A 14 -0.191 -5.641 -13.875 1.00 0.00 C ATOM 168 CG GLU A 14 -0.269 -7.024 -13.251 1.00 0.00 C ATOM 169 CD GLU A 14 0.054 -8.129 -14.238 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.766 -7.853 -15.226 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.405 -9.270 -14.021 1.00 0.00 O ATOM 0 H GLU A 14 -2.384 -4.012 -14.061 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.506 -4.814 -11.915 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.784 -5.630 -14.790 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.841 -5.439 -14.162 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.423 -7.079 -12.411 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.270 -7.182 -12.850 1.00 0.00 H new ATOM 178 N CYS A 15 1.265 -3.116 -12.606 1.00 0.00 N ATOM 179 CA CYS A 15 2.107 -1.939 -12.786 1.00 0.00 C ATOM 180 C CYS A 15 3.138 -2.170 -13.886 1.00 0.00 C ATOM 181 O CYS A 15 4.004 -3.038 -13.767 1.00 0.00 O ATOM 182 CB CYS A 15 2.814 -1.587 -11.475 1.00 0.00 C ATOM 183 SG CYS A 15 4.086 -0.294 -11.641 1.00 0.00 S ATOM 0 H CYS A 15 1.648 -3.815 -11.970 1.00 0.00 H new ATOM 0 HA CYS A 15 1.467 -1.107 -13.081 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.069 -1.258 -10.750 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.277 -2.487 -11.071 1.00 0.00 H new ATOM 188 N ILE A 16 3.038 -1.389 -14.956 1.00 0.00 N ATOM 189 CA ILE A 16 3.963 -1.508 -16.077 1.00 0.00 C ATOM 190 C ILE A 16 5.189 -0.625 -15.874 1.00 0.00 C ATOM 191 O ILE A 16 5.605 0.095 -16.781 1.00 0.00 O ATOM 192 CB ILE A 16 3.286 -1.128 -17.407 1.00 0.00 C ATOM 193 CG1 ILE A 16 1.974 -1.897 -17.575 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.221 -1.405 -18.575 1.00 0.00 C ATOM 195 CD1 ILE A 16 0.954 -1.174 -18.427 1.00 0.00 C ATOM 0 H ILE A 16 2.326 -0.667 -15.071 1.00 0.00 H new ATOM 0 HA ILE A 16 4.273 -2.552 -16.121 1.00 0.00 H new ATOM 0 HB ILE A 16 3.061 -0.062 -17.391 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.186 -2.868 -18.022 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.545 -2.086 -16.591 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.729 -1.131 -19.508 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.132 -0.817 -18.459 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.474 -2.465 -18.595 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.050 -1.778 -18.503 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.713 -0.214 -17.970 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.364 -1.008 -19.423 1.00 0.00 H new ATOM 207 N GLU A 17 5.765 -0.688 -14.677 1.00 0.00 N ATOM 208 CA GLU A 17 6.946 0.105 -14.356 1.00 0.00 C ATOM 209 C GLU A 17 8.037 -0.768 -13.743 1.00 0.00 C ATOM 210 O GLU A 17 9.188 -0.742 -14.182 1.00 0.00 O ATOM 211 CB GLU A 17 6.581 1.236 -13.392 1.00 0.00 C ATOM 212 CG GLU A 17 7.710 2.225 -13.159 1.00 0.00 C ATOM 213 CD GLU A 17 7.994 3.084 -14.376 1.00 0.00 C ATOM 214 OE1 GLU A 17 7.072 3.794 -14.829 1.00 0.00 O ATOM 215 OE2 GLU A 17 9.138 3.046 -14.876 1.00 0.00 O ATOM 0 H GLU A 17 5.433 -1.279 -13.915 1.00 0.00 H new ATOM 0 HA GLU A 17 7.327 0.535 -15.282 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.716 1.771 -13.784 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.283 0.805 -12.436 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.456 2.868 -12.316 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.614 1.681 -12.884 1.00 0.00 H new ATOM 222 N CYS A 18 7.669 -1.539 -12.726 1.00 0.00 N ATOM 223 CA CYS A 18 8.614 -2.419 -12.050 1.00 0.00 C ATOM 224 C CYS A 18 8.249 -3.884 -12.274 1.00 0.00 C ATOM 225 O CYS A 18 9.107 -4.707 -12.591 1.00 0.00 O ATOM 226 CB CYS A 18 8.647 -2.113 -10.552 1.00 0.00 C ATOM 227 SG CYS A 18 7.014 -2.164 -9.746 1.00 0.00 S ATOM 0 H CYS A 18 6.721 -1.572 -12.351 1.00 0.00 H new ATOM 0 HA CYS A 18 9.603 -2.241 -12.472 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.305 -2.829 -10.060 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.083 -1.125 -10.403 1.00 0.00 H new ATOM 232 N GLY A 19 6.969 -4.201 -12.106 1.00 0.00 N ATOM 233 CA GLY A 19 6.512 -5.566 -12.293 1.00 0.00 C ATOM 234 C GLY A 19 5.774 -6.101 -11.083 1.00 0.00 C ATOM 235 O GLY A 19 6.202 -7.077 -10.466 1.00 0.00 O ATOM 0 H GLY A 19 6.240 -3.537 -11.844 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.857 -5.611 -13.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.368 -6.207 -12.505 1.00 0.00 H new ATOM 239 N LYS A 20 4.661 -5.462 -10.740 1.00 0.00 N ATOM 240 CA LYS A 20 3.860 -5.878 -9.595 1.00 0.00 C ATOM 241 C LYS A 20 2.375 -5.879 -9.941 1.00 0.00 C ATOM 242 O LYS A 20 1.908 -5.047 -10.718 1.00 0.00 O ATOM 243 CB LYS A 20 4.117 -4.953 -8.403 1.00 0.00 C ATOM 244 CG LYS A 20 3.955 -5.636 -7.056 1.00 0.00 C ATOM 245 CD LYS A 20 2.516 -5.580 -6.572 1.00 0.00 C ATOM 246 CE LYS A 20 2.438 -5.593 -5.053 1.00 0.00 C ATOM 247 NZ LYS A 20 2.713 -6.947 -4.496 1.00 0.00 N ATOM 0 H LYS A 20 4.293 -4.653 -11.240 1.00 0.00 H new ATOM 0 HA LYS A 20 4.153 -6.893 -9.328 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.127 -4.551 -8.478 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.432 -4.107 -8.456 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.274 -6.676 -7.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.605 -5.157 -6.324 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.037 -4.678 -6.954 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.963 -6.429 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.155 -4.880 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.448 -5.264 -4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.650 -6.915 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.013 -7.623 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.668 -7.250 -4.776 1.00 0.00 H new ATOM 261 N ALA A 21 1.636 -6.818 -9.357 1.00 0.00 N ATOM 262 CA ALA A 21 0.203 -6.924 -9.601 1.00 0.00 C ATOM 263 C ALA A 21 -0.594 -6.589 -8.345 1.00 0.00 C ATOM 264 O ALA A 21 -0.158 -6.868 -7.228 1.00 0.00 O ATOM 265 CB ALA A 21 -0.146 -8.321 -10.094 1.00 0.00 C ATOM 0 H ALA A 21 2.007 -7.516 -8.712 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.064 -6.201 -10.372 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.219 -8.386 -10.272 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.389 -8.524 -11.022 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.142 -9.055 -9.341 1.00 0.00 H new ATOM 271 N PHE A 22 -1.764 -5.988 -8.536 1.00 0.00 N ATOM 272 CA PHE A 22 -2.622 -5.614 -7.417 1.00 0.00 C ATOM 273 C PHE A 22 -4.049 -6.105 -7.638 1.00 0.00 C ATOM 274 O PHE A 22 -4.508 -6.224 -8.775 1.00 0.00 O ATOM 275 CB PHE A 22 -2.616 -4.095 -7.229 1.00 0.00 C ATOM 276 CG PHE A 22 -1.239 -3.515 -7.076 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.375 -3.453 -8.157 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.809 -3.032 -5.851 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.893 -2.921 -8.019 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.458 -2.498 -5.706 1.00 0.00 C ATOM 281 CZ PHE A 22 1.309 -2.441 -6.792 1.00 0.00 C ATOM 0 H PHE A 22 -2.140 -5.750 -9.454 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.230 -6.087 -6.516 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.105 -3.629 -8.085 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.207 -3.844 -6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.696 -3.825 -9.119 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.471 -3.073 -4.999 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.558 -2.881 -8.869 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.782 -2.126 -4.745 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.298 -2.022 -6.682 1.00 0.00 H new ATOM 291 N LYS A 23 -4.747 -6.389 -6.544 1.00 0.00 N ATOM 292 CA LYS A 23 -6.123 -6.867 -6.615 1.00 0.00 C ATOM 293 C LYS A 23 -7.061 -5.755 -7.075 1.00 0.00 C ATOM 294 O LYS A 23 -7.863 -5.944 -7.991 1.00 0.00 O ATOM 295 CB LYS A 23 -6.572 -7.397 -5.252 1.00 0.00 C ATOM 296 CG LYS A 23 -6.456 -6.376 -4.134 1.00 0.00 C ATOM 297 CD LYS A 23 -6.776 -6.990 -2.782 1.00 0.00 C ATOM 298 CE LYS A 23 -6.792 -5.940 -1.681 1.00 0.00 C ATOM 299 NZ LYS A 23 -8.025 -5.107 -1.728 1.00 0.00 N ATOM 0 H LYS A 23 -4.382 -6.296 -5.596 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.163 -7.677 -7.343 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.608 -7.729 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.974 -8.272 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.446 -5.966 -4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.135 -5.545 -4.327 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.746 -7.486 -2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.037 -7.756 -2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.722 -6.431 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.916 -5.298 -1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.022 -4.438 -0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.054 -4.580 -2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.862 -5.721 -1.661 1.00 0.00 H new ATOM 313 N THR A 24 -6.956 -4.596 -6.433 1.00 0.00 N ATOM 314 CA THR A 24 -7.795 -3.454 -6.776 1.00 0.00 C ATOM 315 C THR A 24 -6.974 -2.340 -7.414 1.00 0.00 C ATOM 316 O THR A 24 -5.895 -1.995 -6.931 1.00 0.00 O ATOM 317 CB THR A 24 -8.520 -2.897 -5.536 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.563 -2.475 -4.558 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.442 -3.945 -4.932 1.00 0.00 C ATOM 0 H THR A 24 -6.298 -4.423 -5.673 1.00 0.00 H new ATOM 0 HA THR A 24 -8.536 -3.810 -7.492 1.00 0.00 H new ATOM 0 HB THR A 24 -9.122 -2.043 -5.847 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.031 -2.121 -3.774 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.943 -3.529 -4.058 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.187 -4.243 -5.670 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.858 -4.816 -4.635 1.00 0.00 H new ATOM 327 N LYS A 25 -7.490 -1.779 -8.502 1.00 0.00 N ATOM 328 CA LYS A 25 -6.806 -0.701 -9.206 1.00 0.00 C ATOM 329 C LYS A 25 -6.374 0.394 -8.236 1.00 0.00 C ATOM 330 O LYS A 25 -5.227 0.841 -8.260 1.00 0.00 O ATOM 331 CB LYS A 25 -7.716 -0.111 -10.286 1.00 0.00 C ATOM 332 CG LYS A 25 -7.099 1.065 -11.024 1.00 0.00 C ATOM 333 CD LYS A 25 -6.055 0.607 -12.028 1.00 0.00 C ATOM 334 CE LYS A 25 -6.682 0.274 -13.373 1.00 0.00 C ATOM 335 NZ LYS A 25 -7.019 1.500 -14.147 1.00 0.00 N ATOM 0 H LYS A 25 -8.381 -2.053 -8.916 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.915 -1.116 -9.678 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.965 -0.891 -11.006 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.651 0.209 -9.827 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.881 1.623 -11.539 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.641 1.746 -10.307 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.307 1.389 -12.158 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.536 -0.270 -11.640 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.994 -0.343 -13.951 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.585 -0.316 -13.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.843 1.312 -14.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.242 2.275 -13.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.208 1.771 -14.739 1.00 0.00 H new ATOM 349 N SER A 26 -7.299 0.821 -7.382 1.00 0.00 N ATOM 350 CA SER A 26 -7.013 1.866 -6.405 1.00 0.00 C ATOM 351 C SER A 26 -5.663 1.630 -5.736 1.00 0.00 C ATOM 352 O SER A 26 -4.817 2.522 -5.689 1.00 0.00 O ATOM 353 CB SER A 26 -8.117 1.919 -5.347 1.00 0.00 C ATOM 354 OG SER A 26 -7.782 2.820 -4.306 1.00 0.00 O ATOM 0 H SER A 26 -8.252 0.460 -7.347 1.00 0.00 H new ATOM 0 HA SER A 26 -6.976 2.820 -6.930 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.055 2.226 -5.810 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.277 0.923 -4.933 1.00 0.00 H new ATOM 0 HG SER A 26 -8.504 2.837 -3.643 1.00 0.00 H new ATOM 360 N SER A 27 -5.469 0.420 -5.220 1.00 0.00 N ATOM 361 CA SER A 27 -4.223 0.066 -4.549 1.00 0.00 C ATOM 362 C SER A 27 -3.034 0.224 -5.493 1.00 0.00 C ATOM 363 O SER A 27 -1.952 0.643 -5.082 1.00 0.00 O ATOM 364 CB SER A 27 -4.289 -1.371 -4.030 1.00 0.00 C ATOM 365 OG SER A 27 -4.271 -2.301 -5.100 1.00 0.00 O ATOM 0 H SER A 27 -6.158 -0.331 -5.254 1.00 0.00 H new ATOM 0 HA SER A 27 -4.088 0.743 -3.706 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.446 -1.560 -3.365 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.196 -1.507 -3.441 1.00 0.00 H new ATOM 0 HG SER A 27 -5.089 -2.205 -5.631 1.00 0.00 H new ATOM 371 N LEU A 28 -3.244 -0.114 -6.760 1.00 0.00 N ATOM 372 CA LEU A 28 -2.191 -0.011 -7.764 1.00 0.00 C ATOM 373 C LEU A 28 -1.853 1.449 -8.050 1.00 0.00 C ATOM 374 O LEU A 28 -0.712 1.878 -7.874 1.00 0.00 O ATOM 375 CB LEU A 28 -2.620 -0.709 -9.056 1.00 0.00 C ATOM 376 CG LEU A 28 -1.799 -0.378 -10.303 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.369 -0.871 -10.146 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.441 -0.985 -11.541 1.00 0.00 C ATOM 0 H LEU A 28 -4.134 -0.462 -7.117 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.300 -0.502 -7.372 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.579 -1.786 -8.894 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.662 -0.456 -9.254 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.778 0.705 -10.424 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.201 -0.627 -11.043 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.089 -0.389 -9.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.370 -1.951 -10.000 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.843 -0.739 -12.419 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.494 -2.068 -11.430 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.447 -0.583 -11.663 1.00 0.00 H new ATOM 390 N ILE A 29 -2.852 2.208 -8.489 1.00 0.00 N ATOM 391 CA ILE A 29 -2.660 3.620 -8.795 1.00 0.00 C ATOM 392 C ILE A 29 -1.772 4.292 -7.754 1.00 0.00 C ATOM 393 O ILE A 29 -0.874 5.064 -8.095 1.00 0.00 O ATOM 394 CB ILE A 29 -4.005 4.368 -8.866 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.884 3.778 -9.971 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.773 5.852 -9.103 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.359 4.053 -9.782 1.00 0.00 C ATOM 0 H ILE A 29 -3.802 1.869 -8.641 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.174 3.669 -9.769 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.522 4.248 -7.914 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.567 4.184 -10.932 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.726 2.700 -10.013 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.732 6.367 -9.151 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.181 6.263 -8.285 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.239 5.991 -10.043 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.921 3.605 -10.602 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.691 3.623 -8.837 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.530 5.129 -9.770 1.00 0.00 H new ATOM 409 N CYS A 30 -2.027 3.994 -6.485 1.00 0.00 N ATOM 410 CA CYS A 30 -1.249 4.569 -5.394 1.00 0.00 C ATOM 411 C CYS A 30 0.229 4.220 -5.536 1.00 0.00 C ATOM 412 O CYS A 30 1.100 5.071 -5.353 1.00 0.00 O ATOM 413 CB CYS A 30 -1.776 4.072 -4.047 1.00 0.00 C ATOM 414 SG CYS A 30 -1.092 4.945 -2.619 1.00 0.00 S ATOM 0 H CYS A 30 -2.766 3.358 -6.186 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.353 5.653 -5.439 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.861 4.172 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.552 3.010 -3.951 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.599 4.455 -1.527 1.00 0.00 H new ATOM 420 N HIS A 31 0.505 2.961 -5.862 1.00 0.00 N ATOM 421 CA HIS A 31 1.878 2.498 -6.027 1.00 0.00 C ATOM 422 C HIS A 31 2.528 3.148 -7.245 1.00 0.00 C ATOM 423 O HIS A 31 3.725 3.432 -7.244 1.00 0.00 O ATOM 424 CB HIS A 31 1.912 0.976 -6.168 1.00 0.00 C ATOM 425 CG HIS A 31 3.178 0.459 -6.780 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.427 0.713 -6.254 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.382 -0.304 -7.879 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.345 0.131 -7.004 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.737 -0.494 -7.997 1.00 0.00 N ATOM 0 H HIS A 31 -0.204 2.244 -6.017 1.00 0.00 H new ATOM 0 HA HIS A 31 2.441 2.786 -5.139 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.783 0.525 -5.184 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.067 0.657 -6.778 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.613 1.264 -5.416 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.621 -0.691 -8.540 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.411 0.161 -6.835 1.00 0.00 H new ATOM 437 N ARG A 32 1.730 3.379 -8.283 1.00 0.00 N ATOM 438 CA ARG A 32 2.227 3.993 -9.508 1.00 0.00 C ATOM 439 C ARG A 32 2.856 5.352 -9.218 1.00 0.00 C ATOM 440 O ARG A 32 4.067 5.530 -9.357 1.00 0.00 O ATOM 441 CB ARG A 32 1.093 4.150 -10.522 1.00 0.00 C ATOM 442 CG ARG A 32 0.513 2.827 -10.996 1.00 0.00 C ATOM 443 CD ARG A 32 1.364 2.207 -12.093 1.00 0.00 C ATOM 444 NE ARG A 32 1.349 3.006 -13.315 1.00 0.00 N ATOM 445 CZ ARG A 32 2.297 2.946 -14.243 1.00 0.00 C ATOM 446 NH1 ARG A 32 3.330 2.129 -14.089 1.00 0.00 N ATOM 447 NH2 ARG A 32 2.213 3.705 -15.329 1.00 0.00 N ATOM 0 H ARG A 32 0.736 3.150 -8.300 1.00 0.00 H new ATOM 0 HA ARG A 32 2.992 3.340 -9.928 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.298 4.747 -10.075 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.462 4.705 -11.384 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.443 2.137 -10.155 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.500 2.984 -11.365 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.390 2.103 -11.741 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.999 1.204 -12.312 1.00 0.00 H new ATOM 0 HE ARG A 32 0.568 3.645 -13.464 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.398 1.544 -13.256 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.057 2.085 -14.804 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.420 4.335 -15.451 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.942 3.658 -16.041 1.00 0.00 H new ATOM 461 N ARG A 33 2.026 6.309 -8.815 1.00 0.00 N ATOM 462 CA ARG A 33 2.501 7.652 -8.507 1.00 0.00 C ATOM 463 C ARG A 33 3.614 7.610 -7.464 1.00 0.00 C ATOM 464 O ARG A 33 4.539 8.422 -7.496 1.00 0.00 O ATOM 465 CB ARG A 33 1.347 8.521 -8.002 1.00 0.00 C ATOM 466 CG ARG A 33 1.098 8.394 -6.508 1.00 0.00 C ATOM 467 CD ARG A 33 0.093 9.427 -6.021 1.00 0.00 C ATOM 468 NE ARG A 33 -0.519 9.039 -4.753 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.560 9.667 -4.217 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.102 10.707 -4.836 1.00 0.00 N ATOM 471 NH2 ARG A 33 -2.061 9.255 -3.060 1.00 0.00 N ATOM 0 H ARG A 33 1.022 6.179 -8.694 1.00 0.00 H new ATOM 0 HA ARG A 33 2.901 8.087 -9.423 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.558 9.564 -8.239 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.437 8.250 -8.538 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.730 7.393 -6.283 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.038 8.517 -5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.590 10.390 -5.904 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.684 9.559 -6.773 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.126 8.243 -4.252 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.720 11.027 -5.726 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.901 11.187 -4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.647 8.455 -2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.860 9.738 -2.649 1.00 0.00 H new ATOM 485 N SER A 34 3.516 6.660 -6.540 1.00 0.00 N ATOM 486 CA SER A 34 4.512 6.514 -5.485 1.00 0.00 C ATOM 487 C SER A 34 5.919 6.442 -6.072 1.00 0.00 C ATOM 488 O SER A 34 6.858 7.032 -5.537 1.00 0.00 O ATOM 489 CB SER A 34 4.228 5.261 -4.655 1.00 0.00 C ATOM 490 OG SER A 34 4.982 5.261 -3.456 1.00 0.00 O ATOM 0 H SER A 34 2.757 5.980 -6.500 1.00 0.00 H new ATOM 0 HA SER A 34 4.451 7.390 -4.839 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.165 5.210 -4.420 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.468 4.372 -5.239 1.00 0.00 H new ATOM 0 HG SER A 34 4.781 4.450 -2.943 1.00 0.00 H new ATOM 496 N HIS A 35 6.056 5.714 -7.175 1.00 0.00 N ATOM 497 CA HIS A 35 7.347 5.563 -7.837 1.00 0.00 C ATOM 498 C HIS A 35 8.111 6.884 -7.844 1.00 0.00 C ATOM 499 O HIS A 35 9.240 6.964 -7.358 1.00 0.00 O ATOM 500 CB HIS A 35 7.156 5.063 -9.269 1.00 0.00 C ATOM 501 CG HIS A 35 7.060 3.572 -9.375 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.163 2.745 -9.373 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.983 2.760 -9.485 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.769 1.489 -9.479 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.450 1.470 -9.549 1.00 0.00 N ATOM 0 H HIS A 35 5.289 5.219 -7.630 1.00 0.00 H new ATOM 0 HA HIS A 35 7.929 4.829 -7.280 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.251 5.507 -9.683 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.989 5.410 -9.880 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.132 3.055 -9.301 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.949 3.069 -9.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.415 0.624 -9.504 1.00 0.00 H new ATOM 513 N THR A 36 7.488 7.919 -8.399 1.00 0.00 N ATOM 514 CA THR A 36 8.109 9.236 -8.471 1.00 0.00 C ATOM 515 C THR A 36 9.601 9.124 -8.763 1.00 0.00 C ATOM 516 O THR A 36 10.413 9.845 -8.183 1.00 0.00 O ATOM 517 CB THR A 36 7.911 10.023 -7.163 1.00 0.00 C ATOM 518 OG1 THR A 36 8.451 9.286 -6.060 1.00 0.00 O ATOM 519 CG2 THR A 36 6.436 10.304 -6.918 1.00 0.00 C ATOM 0 H THR A 36 6.554 7.871 -8.805 1.00 0.00 H new ATOM 0 HA THR A 36 7.621 9.772 -9.285 1.00 0.00 H new ATOM 0 HB THR A 36 8.435 10.974 -7.255 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.832 8.568 -5.812 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.321 10.861 -5.988 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.035 10.891 -7.744 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.893 9.362 -6.846 1.00 0.00 H new ATOM 527 N GLY A 37 9.957 8.216 -9.667 1.00 0.00 N ATOM 528 CA GLY A 37 11.352 8.027 -10.020 1.00 0.00 C ATOM 529 C GLY A 37 11.937 6.765 -9.417 1.00 0.00 C ATOM 530 O GLY A 37 11.564 6.366 -8.315 1.00 0.00 O ATOM 0 H GLY A 37 9.304 7.608 -10.161 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.447 7.985 -11.105 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.929 8.888 -9.683 1.00 0.00 H new ATOM 534 N GLU A 38 12.855 6.136 -10.144 1.00 0.00 N ATOM 535 CA GLU A 38 13.491 4.910 -9.674 1.00 0.00 C ATOM 536 C GLU A 38 15.003 5.085 -9.575 1.00 0.00 C ATOM 537 O GLU A 38 15.568 6.034 -10.119 1.00 0.00 O ATOM 538 CB GLU A 38 13.161 3.747 -10.613 1.00 0.00 C ATOM 539 CG GLU A 38 11.847 3.057 -10.289 1.00 0.00 C ATOM 540 CD GLU A 38 11.848 1.590 -10.673 1.00 0.00 C ATOM 541 OE1 GLU A 38 12.461 0.786 -9.940 1.00 0.00 O ATOM 542 OE2 GLU A 38 11.236 1.246 -11.706 1.00 0.00 O ATOM 0 H GLU A 38 13.175 6.454 -11.059 1.00 0.00 H new ATOM 0 HA GLU A 38 13.103 4.687 -8.680 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.124 4.118 -11.637 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.967 3.015 -10.568 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.646 3.149 -9.222 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.036 3.565 -10.811 1.00 0.00 H new ATOM 549 N LYS A 39 15.655 4.162 -8.874 1.00 0.00 N ATOM 550 CA LYS A 39 17.102 4.212 -8.702 1.00 0.00 C ATOM 551 C LYS A 39 17.558 5.621 -8.338 1.00 0.00 C ATOM 552 O LYS A 39 18.418 6.210 -8.993 1.00 0.00 O ATOM 553 CB LYS A 39 17.804 3.751 -9.981 1.00 0.00 C ATOM 554 CG LYS A 39 17.677 2.261 -10.242 1.00 0.00 C ATOM 555 CD LYS A 39 18.805 1.751 -11.124 1.00 0.00 C ATOM 556 CE LYS A 39 18.447 1.851 -12.599 1.00 0.00 C ATOM 557 NZ LYS A 39 18.539 3.251 -13.099 1.00 0.00 N ATOM 0 H LYS A 39 15.203 3.370 -8.416 1.00 0.00 H new ATOM 0 HA LYS A 39 17.370 3.541 -7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.390 4.296 -10.829 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.861 4.012 -9.919 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.683 1.723 -9.294 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.719 2.055 -10.719 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.710 2.326 -10.928 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.026 0.714 -10.871 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.115 1.214 -13.179 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.435 1.476 -12.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.727 3.243 -14.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.642 3.745 -12.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.312 3.745 -12.609 1.00 0.00 H new ATOM 571 N PRO A 40 16.972 6.175 -7.266 1.00 0.00 N ATOM 572 CA PRO A 40 17.304 7.521 -6.790 1.00 0.00 C ATOM 573 C PRO A 40 18.702 7.592 -6.184 1.00 0.00 C ATOM 574 O PRO A 40 18.891 7.307 -5.001 1.00 0.00 O ATOM 575 CB PRO A 40 16.243 7.791 -5.720 1.00 0.00 C ATOM 576 CG PRO A 40 15.833 6.440 -5.245 1.00 0.00 C ATOM 577 CD PRO A 40 15.939 5.531 -6.438 1.00 0.00 C ATOM 0 HA PRO A 40 17.307 8.251 -7.600 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.646 8.392 -4.905 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.396 8.340 -6.132 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.479 6.099 -4.436 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.815 6.456 -4.856 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.228 4.520 -6.149 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.990 5.452 -6.969 1.00 0.00 H new ATOM 585 N SER A 41 19.678 7.975 -7.001 1.00 0.00 N ATOM 586 CA SER A 41 21.059 8.080 -6.546 1.00 0.00 C ATOM 587 C SER A 41 21.143 8.871 -5.244 1.00 0.00 C ATOM 588 O SER A 41 21.569 8.350 -4.214 1.00 0.00 O ATOM 589 CB SER A 41 21.922 8.748 -7.618 1.00 0.00 C ATOM 590 OG SER A 41 21.913 7.997 -8.820 1.00 0.00 O ATOM 0 H SER A 41 19.538 8.218 -7.982 1.00 0.00 H new ATOM 0 HA SER A 41 21.433 7.073 -6.364 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.552 9.755 -7.812 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.945 8.848 -7.256 1.00 0.00 H new ATOM 0 HG SER A 41 22.470 8.445 -9.490 1.00 0.00 H new ATOM 596 N GLY A 42 20.733 10.135 -5.299 1.00 0.00 N ATOM 597 CA GLY A 42 20.770 10.979 -4.119 1.00 0.00 C ATOM 598 C GLY A 42 22.141 11.579 -3.878 1.00 0.00 C ATOM 599 O GLY A 42 22.966 11.682 -4.786 1.00 0.00 O ATOM 0 H GLY A 42 20.376 10.589 -6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.040 11.781 -4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.475 10.394 -3.248 1.00 0.00 H new ATOM 603 N PRO A 43 22.400 11.990 -2.627 1.00 0.00 N ATOM 604 CA PRO A 43 23.679 12.591 -2.240 1.00 0.00 C ATOM 605 C PRO A 43 24.821 11.580 -2.249 1.00 0.00 C ATOM 606 O PRO A 43 24.596 10.374 -2.154 1.00 0.00 O ATOM 607 CB PRO A 43 23.420 13.092 -0.818 1.00 0.00 C ATOM 608 CG PRO A 43 22.322 12.225 -0.305 1.00 0.00 C ATOM 609 CD PRO A 43 21.463 11.898 -1.495 1.00 0.00 C ATOM 0 HA PRO A 43 23.987 13.374 -2.933 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.313 13.007 -0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.129 14.142 -0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.721 11.318 0.150 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.745 12.740 0.463 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.027 10.902 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.636 12.601 -1.599 1.00 0.00 H new ATOM 617 N SER A 44 26.047 12.080 -2.364 1.00 0.00 N ATOM 618 CA SER A 44 27.225 11.220 -2.389 1.00 0.00 C ATOM 619 C SER A 44 27.304 10.371 -1.124 1.00 0.00 C ATOM 620 O SER A 44 27.294 9.142 -1.185 1.00 0.00 O ATOM 621 CB SER A 44 28.494 12.061 -2.533 1.00 0.00 C ATOM 622 OG SER A 44 29.655 11.262 -2.383 1.00 0.00 O ATOM 0 H SER A 44 26.251 13.076 -2.441 1.00 0.00 H new ATOM 0 HA SER A 44 27.140 10.554 -3.248 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.505 12.544 -3.510 1.00 0.00 H new ATOM 0 HB3 SER A 44 28.495 12.854 -1.785 1.00 0.00 H new ATOM 0 HG SER A 44 30.453 11.823 -2.481 1.00 0.00 H new ATOM 628 N SER A 45 27.383 11.038 0.024 1.00 0.00 N ATOM 629 CA SER A 45 27.469 10.346 1.305 1.00 0.00 C ATOM 630 C SER A 45 26.337 9.334 1.452 1.00 0.00 C ATOM 631 O SER A 45 25.161 9.695 1.452 1.00 0.00 O ATOM 632 CB SER A 45 27.421 11.353 2.456 1.00 0.00 C ATOM 633 OG SER A 45 28.505 12.262 2.384 1.00 0.00 O ATOM 0 H SER A 45 27.389 12.056 0.093 1.00 0.00 H new ATOM 0 HA SER A 45 28.418 9.811 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.480 11.902 2.424 1.00 0.00 H new ATOM 0 HB3 SER A 45 27.449 10.823 3.408 1.00 0.00 H new ATOM 0 HG SER A 45 28.450 12.896 3.129 1.00 0.00 H new ATOM 639 N GLY A 46 26.702 8.061 1.578 1.00 0.00 N ATOM 640 CA GLY A 46 25.707 7.015 1.724 1.00 0.00 C ATOM 641 C GLY A 46 25.556 6.179 0.468 1.00 0.00 C ATOM 642 O GLY A 46 26.233 6.456 -0.521 1.00 0.00 O ATOM 0 H GLY A 46 27.669 7.736 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.984 6.368 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.746 7.464 1.975 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 5.650 -0.431 -9.840 1.00 0.00 ZN