USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (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= -0.0768 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0127) USER MOD Single : A 13 TYR OH : rot -15:sc= -2.22 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 29 ASN : amide:sc= -1.63 X(o=-1.6,f=-1.5) USER MOD Single : A 30 GLN : amide:sc=-0.00282 K(o=-0.0028,f=-1.2) USER MOD Single : A 32 LYS NZ :NH3+ 137:sc= -0.29 (180deg=-1.41) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 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 12:sc= 0.656 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.663 19.616 8.518 1.00 0.00 N ATOM 2 CA GLY A 1 -25.253 19.594 7.126 1.00 0.00 C ATOM 3 C GLY A 1 -23.758 19.405 6.965 1.00 0.00 C ATOM 4 O GLY A 1 -22.966 20.074 7.629 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.693 19.747 8.574 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.403 18.716 8.971 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.187 20.400 9.008 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.776 18.789 6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.552 20.527 6.648 1.00 0.00 H new ATOM 8 N SER A 2 -23.370 18.490 6.083 1.00 0.00 N ATOM 9 CA SER A 2 -21.959 18.211 5.841 1.00 0.00 C ATOM 10 C SER A 2 -21.677 18.093 4.346 1.00 0.00 C ATOM 11 O SER A 2 -22.278 17.272 3.653 1.00 0.00 O ATOM 12 CB SER A 2 -21.543 16.923 6.553 1.00 0.00 C ATOM 13 OG SER A 2 -20.136 16.754 6.520 1.00 0.00 O ATOM 0 H SER A 2 -24.013 17.929 5.524 1.00 0.00 H new ATOM 0 HA SER A 2 -21.376 19.042 6.238 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.885 16.949 7.588 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.026 16.069 6.079 1.00 0.00 H new ATOM 0 HG SER A 2 -19.895 15.925 6.983 1.00 0.00 H new ATOM 19 N SER A 3 -20.759 18.919 3.856 1.00 0.00 N ATOM 20 CA SER A 3 -20.399 18.911 2.443 1.00 0.00 C ATOM 21 C SER A 3 -19.428 17.775 2.136 1.00 0.00 C ATOM 22 O SER A 3 -19.647 16.986 1.218 1.00 0.00 O ATOM 23 CB SER A 3 -19.777 20.251 2.045 1.00 0.00 C ATOM 24 OG SER A 3 -19.221 20.189 0.743 1.00 0.00 O ATOM 0 H SER A 3 -20.251 19.603 4.417 1.00 0.00 H new ATOM 0 HA SER A 3 -21.309 18.755 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.535 21.033 2.083 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.002 20.523 2.762 1.00 0.00 H new ATOM 0 HG SER A 3 -18.831 21.058 0.512 1.00 0.00 H new ATOM 30 N GLY A 4 -18.351 17.699 2.913 1.00 0.00 N ATOM 31 CA GLY A 4 -17.361 16.658 2.710 1.00 0.00 C ATOM 32 C GLY A 4 -16.231 16.728 3.718 1.00 0.00 C ATOM 33 O GLY A 4 -16.434 16.480 4.906 1.00 0.00 O ATOM 0 H GLY A 4 -18.147 18.340 3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.844 15.683 2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.951 16.742 1.703 1.00 0.00 H new ATOM 37 N SER A 5 -15.036 17.064 3.242 1.00 0.00 N ATOM 38 CA SER A 5 -13.868 17.160 4.109 1.00 0.00 C ATOM 39 C SER A 5 -13.402 18.607 4.234 1.00 0.00 C ATOM 40 O SER A 5 -13.858 19.483 3.501 1.00 0.00 O ATOM 41 CB SER A 5 -12.731 16.291 3.567 1.00 0.00 C ATOM 42 OG SER A 5 -12.191 16.842 2.378 1.00 0.00 O ATOM 0 H SER A 5 -14.852 17.274 2.261 1.00 0.00 H new ATOM 0 HA SER A 5 -14.150 16.801 5.099 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.947 16.202 4.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.100 15.284 3.370 1.00 0.00 H new ATOM 0 HG SER A 5 -11.465 16.270 2.052 1.00 0.00 H new ATOM 48 N SER A 6 -12.489 18.849 5.170 1.00 0.00 N ATOM 49 CA SER A 6 -11.963 20.190 5.396 1.00 0.00 C ATOM 50 C SER A 6 -10.437 20.185 5.378 1.00 0.00 C ATOM 51 O SER A 6 -9.810 21.055 4.775 1.00 0.00 O ATOM 52 CB SER A 6 -12.467 20.741 6.731 1.00 0.00 C ATOM 53 OG SER A 6 -11.900 20.034 7.821 1.00 0.00 O ATOM 0 H SER A 6 -12.099 18.134 5.784 1.00 0.00 H new ATOM 0 HA SER A 6 -12.317 20.833 4.590 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.216 21.799 6.809 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.554 20.667 6.771 1.00 0.00 H new ATOM 0 HG SER A 6 -12.236 20.406 8.663 1.00 0.00 H new ATOM 59 N GLY A 7 -9.847 19.197 6.044 1.00 0.00 N ATOM 60 CA GLY A 7 -8.400 19.097 6.093 1.00 0.00 C ATOM 61 C GLY A 7 -7.785 18.909 4.720 1.00 0.00 C ATOM 62 O GLY A 7 -8.498 18.726 3.733 1.00 0.00 O ATOM 0 H GLY A 7 -10.345 18.465 6.550 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.992 19.998 6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.118 18.260 6.732 1.00 0.00 H new ATOM 66 N SER A 8 -6.459 18.956 4.656 1.00 0.00 N ATOM 67 CA SER A 8 -5.748 18.796 3.393 1.00 0.00 C ATOM 68 C SER A 8 -5.259 17.361 3.224 1.00 0.00 C ATOM 69 O SER A 8 -4.305 16.937 3.875 1.00 0.00 O ATOM 70 CB SER A 8 -4.564 19.762 3.323 1.00 0.00 C ATOM 71 OG SER A 8 -4.948 20.998 2.748 1.00 0.00 O ATOM 0 H SER A 8 -5.855 19.104 5.464 1.00 0.00 H new ATOM 0 HA SER A 8 -6.441 19.024 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.168 19.931 4.325 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.762 19.317 2.734 1.00 0.00 H new ATOM 0 HG SER A 8 -4.174 21.598 2.716 1.00 0.00 H new ATOM 77 N GLY A 9 -5.920 16.616 2.343 1.00 0.00 N ATOM 78 CA GLY A 9 -5.539 15.237 2.103 1.00 0.00 C ATOM 79 C GLY A 9 -4.059 15.086 1.811 1.00 0.00 C ATOM 80 O GLY A 9 -3.270 14.779 2.705 1.00 0.00 O ATOM 0 H GLY A 9 -6.713 16.943 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.797 14.635 2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.113 14.846 1.263 1.00 0.00 H new ATOM 84 N LYS A 10 -3.680 15.301 0.556 1.00 0.00 N ATOM 85 CA LYS A 10 -2.286 15.187 0.147 1.00 0.00 C ATOM 86 C LYS A 10 -1.613 14.001 0.830 1.00 0.00 C ATOM 87 O LYS A 10 -0.458 14.085 1.249 1.00 0.00 O ATOM 88 CB LYS A 10 -1.529 16.476 0.478 1.00 0.00 C ATOM 89 CG LYS A 10 -2.115 17.712 -0.184 1.00 0.00 C ATOM 90 CD LYS A 10 -1.804 17.749 -1.671 1.00 0.00 C ATOM 91 CE LYS A 10 -1.743 19.176 -2.192 1.00 0.00 C ATOM 92 NZ LYS A 10 -3.100 19.768 -2.350 1.00 0.00 N ATOM 0 H LYS A 10 -4.320 15.556 -0.196 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.262 15.024 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.527 16.619 1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.489 16.367 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.195 17.727 -0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.715 18.606 0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.852 17.252 -1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.566 17.193 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.158 19.788 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.227 19.190 -3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.015 20.741 -2.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.651 19.199 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.584 19.778 -1.429 1.00 0.00 H new ATOM 106 N LYS A 11 -2.342 12.896 0.939 1.00 0.00 N ATOM 107 CA LYS A 11 -1.816 11.690 1.569 1.00 0.00 C ATOM 108 C LYS A 11 -0.989 10.876 0.579 1.00 0.00 C ATOM 109 O LYS A 11 -1.299 10.799 -0.610 1.00 0.00 O ATOM 110 CB LYS A 11 -2.961 10.836 2.119 1.00 0.00 C ATOM 111 CG LYS A 11 -3.716 11.493 3.261 1.00 0.00 C ATOM 112 CD LYS A 11 -5.006 10.755 3.574 1.00 0.00 C ATOM 113 CE LYS A 11 -5.553 11.142 4.939 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.474 12.310 4.857 1.00 0.00 N ATOM 0 H LYS A 11 -3.300 12.810 0.599 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.169 11.992 2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.660 10.617 1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.560 9.882 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.085 11.517 4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.941 12.528 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.748 10.977 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.828 9.680 3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.081 10.293 5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.726 11.378 5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.891 12.490 5.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.944 13.149 4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.231 12.108 4.174 1.00 0.00 H new ATOM 128 N PRO A 12 0.087 10.250 1.080 1.00 0.00 N ATOM 129 CA PRO A 12 0.978 9.428 0.256 1.00 0.00 C ATOM 130 C PRO A 12 0.316 8.133 -0.200 1.00 0.00 C ATOM 131 O PRO A 12 -0.325 8.088 -1.250 1.00 0.00 O ATOM 132 CB PRO A 12 2.151 9.128 1.194 1.00 0.00 C ATOM 133 CG PRO A 12 1.576 9.234 2.564 1.00 0.00 C ATOM 134 CD PRO A 12 0.515 10.297 2.488 1.00 0.00 C ATOM 0 HA PRO A 12 1.268 9.937 -0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.560 8.134 1.012 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.965 9.839 1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.152 8.282 2.884 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.344 9.501 3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.312 10.089 3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.908 11.278 2.756 1.00 0.00 H new ATOM 142 N TYR A 13 0.474 7.081 0.595 1.00 0.00 N ATOM 143 CA TYR A 13 -0.107 5.783 0.272 1.00 0.00 C ATOM 144 C TYR A 13 -1.246 5.443 1.228 1.00 0.00 C ATOM 145 O TYR A 13 -1.589 6.233 2.107 1.00 0.00 O ATOM 146 CB TYR A 13 0.964 4.693 0.328 1.00 0.00 C ATOM 147 CG TYR A 13 2.117 4.927 -0.621 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.215 5.687 -0.237 1.00 0.00 C ATOM 149 CD2 TYR A 13 2.109 4.388 -1.902 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.271 5.904 -1.102 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.161 4.599 -2.772 1.00 0.00 C ATOM 152 CZ TYR A 13 4.239 5.358 -2.368 1.00 0.00 C ATOM 153 OH TYR A 13 5.289 5.571 -3.231 1.00 0.00 O ATOM 0 H TYR A 13 1.000 7.101 1.469 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.510 5.835 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.350 4.626 1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.504 3.732 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.244 6.115 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.266 3.794 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.117 6.498 -0.788 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.139 4.172 -3.764 1.00 0.00 H new ATOM 0 HH TYR A 13 5.844 6.306 -2.896 1.00 0.00 H new ATOM 163 N GLU A 14 -1.827 4.261 1.049 1.00 0.00 N ATOM 164 CA GLU A 14 -2.928 3.815 1.895 1.00 0.00 C ATOM 165 C GLU A 14 -3.005 2.292 1.931 1.00 0.00 C ATOM 166 O GLU A 14 -3.026 1.636 0.889 1.00 0.00 O ATOM 167 CB GLU A 14 -4.253 4.393 1.393 1.00 0.00 C ATOM 168 CG GLU A 14 -4.541 4.075 -0.065 1.00 0.00 C ATOM 169 CD GLU A 14 -5.202 2.723 -0.248 1.00 0.00 C ATOM 170 OE1 GLU A 14 -5.869 2.256 0.700 1.00 0.00 O ATOM 171 OE2 GLU A 14 -5.053 2.132 -1.337 1.00 0.00 O ATOM 0 H GLU A 14 -1.554 3.595 0.326 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.743 4.175 2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.065 4.006 2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.241 5.475 1.525 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.185 4.849 -0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.609 4.099 -0.629 1.00 0.00 H new ATOM 178 N CYS A 15 -3.046 1.735 3.137 1.00 0.00 N ATOM 179 CA CYS A 15 -3.120 0.289 3.310 1.00 0.00 C ATOM 180 C CYS A 15 -4.456 -0.251 2.809 1.00 0.00 C ATOM 181 O CYS A 15 -5.298 0.501 2.318 1.00 0.00 O ATOM 182 CB CYS A 15 -2.928 -0.079 4.782 1.00 0.00 C ATOM 183 SG CYS A 15 -2.157 -1.708 5.047 1.00 0.00 S ATOM 0 H CYS A 15 -3.029 2.263 4.009 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.322 -0.164 2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.313 0.684 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.898 -0.063 5.279 1.00 0.00 H new ATOM 188 N LYS A 16 -4.643 -1.561 2.936 1.00 0.00 N ATOM 189 CA LYS A 16 -5.876 -2.204 2.498 1.00 0.00 C ATOM 190 C LYS A 16 -6.634 -2.791 3.684 1.00 0.00 C ATOM 191 O LYS A 16 -7.860 -2.887 3.662 1.00 0.00 O ATOM 192 CB LYS A 16 -5.568 -3.304 1.480 1.00 0.00 C ATOM 193 CG LYS A 16 -6.783 -3.760 0.690 1.00 0.00 C ATOM 194 CD LYS A 16 -6.382 -4.559 -0.538 1.00 0.00 C ATOM 195 CE LYS A 16 -5.997 -3.649 -1.694 1.00 0.00 C ATOM 196 NZ LYS A 16 -5.451 -4.418 -2.847 1.00 0.00 N ATOM 0 H LYS A 16 -3.956 -2.198 3.339 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.504 -1.448 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.809 -2.943 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.142 -4.161 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.425 -4.368 1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.367 -2.891 0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.544 -5.210 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.208 -5.203 -0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.870 -3.082 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.255 -2.926 -1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.200 -3.762 -3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.603 -4.939 -2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.168 -5.090 -3.187 1.00 0.00 H new ATOM 210 N GLU A 17 -5.895 -3.182 4.718 1.00 0.00 N ATOM 211 CA GLU A 17 -6.499 -3.759 5.913 1.00 0.00 C ATOM 212 C GLU A 17 -6.744 -2.687 6.971 1.00 0.00 C ATOM 213 O GLU A 17 -7.888 -2.349 7.276 1.00 0.00 O ATOM 214 CB GLU A 17 -5.603 -4.860 6.484 1.00 0.00 C ATOM 215 CG GLU A 17 -5.996 -5.300 7.884 1.00 0.00 C ATOM 216 CD GLU A 17 -7.220 -6.195 7.891 1.00 0.00 C ATOM 217 OE1 GLU A 17 -8.214 -5.846 7.220 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.185 -7.244 8.568 1.00 0.00 O ATOM 0 H GLU A 17 -4.878 -3.110 4.752 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.459 -4.192 5.631 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.634 -5.723 5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.572 -4.506 6.499 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.161 -5.829 8.343 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.190 -4.420 8.497 1.00 0.00 H new ATOM 225 N CYS A 18 -5.661 -2.157 7.529 1.00 0.00 N ATOM 226 CA CYS A 18 -5.755 -1.124 8.554 1.00 0.00 C ATOM 227 C CYS A 18 -6.105 0.226 7.935 1.00 0.00 C ATOM 228 O CYS A 18 -6.498 1.159 8.636 1.00 0.00 O ATOM 229 CB CYS A 18 -4.438 -1.019 9.324 1.00 0.00 C ATOM 230 SG CYS A 18 -3.040 -0.409 8.327 1.00 0.00 S ATOM 0 H CYS A 18 -4.707 -2.426 7.288 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.550 -1.404 9.245 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.580 -0.354 10.176 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.184 -2.001 9.724 1.00 0.00 H new ATOM 235 N ARG A 19 -5.960 0.322 6.617 1.00 0.00 N ATOM 236 CA ARG A 19 -6.260 1.558 5.904 1.00 0.00 C ATOM 237 C ARG A 19 -5.447 2.721 6.466 1.00 0.00 C ATOM 238 O ARG A 19 -5.995 3.775 6.792 1.00 0.00 O ATOM 239 CB ARG A 19 -7.753 1.874 5.994 1.00 0.00 C ATOM 240 CG ARG A 19 -8.647 0.663 5.779 1.00 0.00 C ATOM 241 CD ARG A 19 -8.997 0.483 4.311 1.00 0.00 C ATOM 242 NE ARG A 19 -9.961 1.480 3.852 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.682 1.350 2.744 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.549 0.271 1.985 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.538 2.301 2.392 1.00 0.00 N ATOM 0 H ARG A 19 -5.637 -0.441 6.022 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.988 1.420 4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.966 2.303 6.973 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.000 2.634 5.252 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.144 -0.232 6.147 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.562 0.777 6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.090 0.553 3.711 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.406 -0.515 4.156 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.087 2.322 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.892 -0.462 2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.104 0.174 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.643 3.133 2.973 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.091 2.200 1.541 1.00 0.00 H new ATOM 259 N LYS A 20 -4.138 2.522 6.578 1.00 0.00 N ATOM 260 CA LYS A 20 -3.249 3.553 7.100 1.00 0.00 C ATOM 261 C LYS A 20 -2.326 4.080 6.007 1.00 0.00 C ATOM 262 O LYS A 20 -2.007 3.369 5.053 1.00 0.00 O ATOM 263 CB LYS A 20 -2.419 3.000 8.261 1.00 0.00 C ATOM 264 CG LYS A 20 -1.466 4.016 8.865 1.00 0.00 C ATOM 265 CD LYS A 20 -0.498 3.363 9.838 1.00 0.00 C ATOM 266 CE LYS A 20 0.246 4.401 10.664 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.558 4.864 11.829 1.00 0.00 N ATOM 0 H LYS A 20 -3.669 1.655 6.314 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.863 4.378 7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.092 2.639 9.038 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.847 2.141 7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.907 4.509 8.070 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.036 4.789 9.381 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.044 2.692 10.501 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.218 2.754 9.287 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.186 3.978 11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.497 5.254 10.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.016 5.571 12.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.444 5.291 11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.776 4.054 12.444 1.00 0.00 H new ATOM 281 N THR A 21 -1.897 5.330 6.151 1.00 0.00 N ATOM 282 CA THR A 21 -1.010 5.951 5.176 1.00 0.00 C ATOM 283 C THR A 21 0.450 5.803 5.588 1.00 0.00 C ATOM 284 O THR A 21 0.753 5.526 6.749 1.00 0.00 O ATOM 285 CB THR A 21 -1.331 7.447 4.997 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.999 8.166 6.191 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.803 7.649 4.671 1.00 0.00 C ATOM 0 H THR A 21 -2.150 5.932 6.934 1.00 0.00 H new ATOM 0 HA THR A 21 -1.172 5.436 4.229 1.00 0.00 H new ATOM 0 HB THR A 21 -0.735 7.827 4.167 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.204 9.116 6.068 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.006 8.713 4.549 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.046 7.125 3.747 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.413 7.254 5.483 1.00 0.00 H new ATOM 295 N PHE A 22 1.353 5.989 4.631 1.00 0.00 N ATOM 296 CA PHE A 22 2.782 5.876 4.895 1.00 0.00 C ATOM 297 C PHE A 22 3.555 6.988 4.192 1.00 0.00 C ATOM 298 O PHE A 22 3.528 7.097 2.965 1.00 0.00 O ATOM 299 CB PHE A 22 3.300 4.511 4.437 1.00 0.00 C ATOM 300 CG PHE A 22 2.738 3.362 5.224 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.411 2.991 5.083 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.538 2.652 6.106 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.891 1.933 5.805 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.024 1.594 6.831 1.00 0.00 C ATOM 305 CZ PHE A 22 1.698 1.235 6.681 1.00 0.00 C ATOM 0 H PHE A 22 1.120 6.219 3.665 1.00 0.00 H new ATOM 0 HA PHE A 22 2.936 5.974 5.970 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.056 4.373 3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.387 4.498 4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.775 3.535 4.401 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.575 2.929 6.228 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.145 1.653 5.684 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.658 1.048 7.514 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.294 0.410 7.248 1.00 0.00 H new ATOM 315 N ILE A 23 4.242 7.811 4.977 1.00 0.00 N ATOM 316 CA ILE A 23 5.022 8.914 4.430 1.00 0.00 C ATOM 317 C ILE A 23 5.960 8.431 3.329 1.00 0.00 C ATOM 318 O ILE A 23 6.071 9.058 2.276 1.00 0.00 O ATOM 319 CB ILE A 23 5.851 9.613 5.524 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.932 10.164 6.616 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.692 10.728 4.920 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.624 10.356 7.948 1.00 0.00 C ATOM 0 H ILE A 23 4.274 7.735 5.994 1.00 0.00 H new ATOM 0 HA ILE A 23 4.311 9.627 4.012 1.00 0.00 H new ATOM 0 HB ILE A 23 6.522 8.881 5.974 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.523 11.119 6.287 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.090 9.485 6.748 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.272 11.212 5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.369 10.310 4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.039 11.461 4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.913 10.749 8.674 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.010 9.399 8.299 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.449 11.059 7.831 1.00 0.00 H new ATOM 334 N GLN A 24 6.631 7.311 3.579 1.00 0.00 N ATOM 335 CA GLN A 24 7.558 6.743 2.608 1.00 0.00 C ATOM 336 C GLN A 24 7.007 5.447 2.022 1.00 0.00 C ATOM 337 O GLN A 24 6.148 4.800 2.622 1.00 0.00 O ATOM 338 CB GLN A 24 8.918 6.485 3.259 1.00 0.00 C ATOM 339 CG GLN A 24 9.595 7.745 3.773 1.00 0.00 C ATOM 340 CD GLN A 24 11.015 7.495 4.242 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.560 6.407 4.055 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.623 8.504 4.854 1.00 0.00 N ATOM 0 H GLN A 24 6.550 6.779 4.446 1.00 0.00 H new ATOM 0 HA GLN A 24 7.682 7.462 1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.789 5.788 4.087 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.572 6.001 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.604 8.496 2.983 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.011 8.156 4.597 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.133 9.389 4.988 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.580 8.394 5.190 1.00 0.00 H new ATOM 351 N ILE A 25 7.507 5.074 0.849 1.00 0.00 N ATOM 352 CA ILE A 25 7.065 3.855 0.184 1.00 0.00 C ATOM 353 C ILE A 25 7.751 2.627 0.773 1.00 0.00 C ATOM 354 O ILE A 25 7.303 1.498 0.577 1.00 0.00 O ATOM 355 CB ILE A 25 7.343 3.907 -1.330 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.824 2.638 -2.010 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.832 4.082 -1.590 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.654 2.781 -3.507 1.00 0.00 C ATOM 0 H ILE A 25 8.218 5.598 0.340 1.00 0.00 H new ATOM 0 HA ILE A 25 5.990 3.780 0.346 1.00 0.00 H new ATOM 0 HB ILE A 25 6.817 4.764 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.514 1.819 -1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.866 2.365 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.012 4.117 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.174 5.011 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.378 3.243 -1.158 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.283 1.844 -3.922 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.941 3.578 -3.718 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.615 3.024 -3.961 1.00 0.00 H new ATOM 370 N GLY A 26 8.841 2.856 1.499 1.00 0.00 N ATOM 371 CA GLY A 26 9.572 1.760 2.108 1.00 0.00 C ATOM 372 C GLY A 26 8.864 1.198 3.325 1.00 0.00 C ATOM 373 O GLY A 26 8.743 -0.018 3.475 1.00 0.00 O ATOM 0 H GLY A 26 9.231 3.782 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.711 0.967 1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.565 2.105 2.396 1.00 0.00 H new ATOM 377 N HIS A 27 8.398 2.084 4.199 1.00 0.00 N ATOM 378 CA HIS A 27 7.700 1.670 5.410 1.00 0.00 C ATOM 379 C HIS A 27 6.437 0.885 5.068 1.00 0.00 C ATOM 380 O HIS A 27 5.929 0.118 5.887 1.00 0.00 O ATOM 381 CB HIS A 27 7.342 2.889 6.261 1.00 0.00 C ATOM 382 CG HIS A 27 8.501 3.444 7.029 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.463 3.671 8.389 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.736 3.817 6.621 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.625 4.162 8.783 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.415 4.260 7.730 1.00 0.00 N ATOM 0 H HIS A 27 8.491 3.094 4.091 1.00 0.00 H new ATOM 0 HA HIS A 27 8.366 1.022 5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.939 3.668 5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.552 2.615 6.960 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.117 3.774 5.611 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.884 4.437 9.795 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.374 4.608 7.738 1.00 0.00 H new ATOM 394 N LEU A 28 5.935 1.081 3.854 1.00 0.00 N ATOM 395 CA LEU A 28 4.731 0.392 3.403 1.00 0.00 C ATOM 396 C LEU A 28 5.084 -0.888 2.654 1.00 0.00 C ATOM 397 O LEU A 28 4.418 -1.911 2.805 1.00 0.00 O ATOM 398 CB LEU A 28 3.900 1.310 2.504 1.00 0.00 C ATOM 399 CG LEU A 28 2.819 0.629 1.665 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.699 0.112 2.555 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.271 1.589 0.620 1.00 0.00 C ATOM 0 H LEU A 28 6.343 1.712 3.164 1.00 0.00 H new ATOM 0 HA LEU A 28 4.144 0.126 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.424 2.065 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.577 1.836 1.831 1.00 0.00 H new ATOM 0 HG LEU A 28 3.268 -0.220 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.939 -0.370 1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.102 -0.610 3.265 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.252 0.945 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.503 1.087 0.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.839 2.458 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.079 1.911 -0.038 1.00 0.00 H new ATOM 413 N ASN A 29 6.138 -0.824 1.847 1.00 0.00 N ATOM 414 CA ASN A 29 6.582 -1.979 1.075 1.00 0.00 C ATOM 415 C ASN A 29 6.675 -3.220 1.957 1.00 0.00 C ATOM 416 O ASN A 29 6.475 -4.341 1.491 1.00 0.00 O ATOM 417 CB ASN A 29 7.939 -1.695 0.428 1.00 0.00 C ATOM 418 CG ASN A 29 7.806 -1.075 -0.949 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.916 -1.435 -1.721 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.691 -0.137 -1.264 1.00 0.00 N ATOM 0 H ASN A 29 6.701 0.016 1.711 1.00 0.00 H new ATOM 0 HA ASN A 29 5.847 -2.166 0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.512 -1.026 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.503 -2.624 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.650 0.317 -2.177 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.412 0.130 -0.593 1.00 0.00 H new ATOM 427 N GLN A 30 6.980 -3.009 3.234 1.00 0.00 N ATOM 428 CA GLN A 30 7.100 -4.111 4.181 1.00 0.00 C ATOM 429 C GLN A 30 5.800 -4.309 4.954 1.00 0.00 C ATOM 430 O GLN A 30 5.279 -5.422 5.038 1.00 0.00 O ATOM 431 CB GLN A 30 8.251 -3.851 5.155 1.00 0.00 C ATOM 432 CG GLN A 30 9.616 -3.819 4.488 1.00 0.00 C ATOM 433 CD GLN A 30 10.754 -3.789 5.490 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.537 -3.894 6.697 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.977 -3.643 4.993 1.00 0.00 N ATOM 0 H GLN A 30 7.148 -2.087 3.636 1.00 0.00 H new ATOM 0 HA GLN A 30 7.308 -5.020 3.617 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.080 -2.901 5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.249 -4.625 5.922 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.724 -4.694 3.847 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.681 -2.942 3.844 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.111 -3.560 3.985 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.782 -3.614 5.619 1.00 0.00 H new ATOM 444 N HIS A 31 5.280 -3.223 5.516 1.00 0.00 N ATOM 445 CA HIS A 31 4.040 -3.277 6.282 1.00 0.00 C ATOM 446 C HIS A 31 2.951 -4.006 5.500 1.00 0.00 C ATOM 447 O HIS A 31 2.120 -4.707 6.079 1.00 0.00 O ATOM 448 CB HIS A 31 3.572 -1.865 6.635 1.00 0.00 C ATOM 449 CG HIS A 31 2.251 -1.831 7.342 1.00 0.00 C ATOM 450 ND1 HIS A 31 2.131 -1.660 8.704 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.989 -1.945 6.865 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.853 -1.673 9.037 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.139 -1.844 7.939 1.00 0.00 N ATOM 0 H HIS A 31 5.698 -2.295 5.455 1.00 0.00 H new ATOM 0 HA HIS A 31 4.233 -3.828 7.202 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.324 -1.388 7.264 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.501 -1.275 5.721 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.908 -1.542 9.354 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.704 -2.088 5.833 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.459 -1.563 10.036 1.00 0.00 H new ATOM 461 N LYS A 32 2.959 -3.835 4.183 1.00 0.00 N ATOM 462 CA LYS A 32 1.973 -4.477 3.321 1.00 0.00 C ATOM 463 C LYS A 32 2.070 -5.996 3.421 1.00 0.00 C ATOM 464 O LYS A 32 1.058 -6.684 3.556 1.00 0.00 O ATOM 465 CB LYS A 32 2.172 -4.036 1.869 1.00 0.00 C ATOM 466 CG LYS A 32 3.539 -4.388 1.308 1.00 0.00 C ATOM 467 CD LYS A 32 3.874 -3.547 0.088 1.00 0.00 C ATOM 468 CE LYS A 32 2.866 -3.762 -1.031 1.00 0.00 C ATOM 469 NZ LYS A 32 1.697 -2.848 -0.908 1.00 0.00 N ATOM 0 H LYS A 32 3.638 -3.257 3.688 1.00 0.00 H new ATOM 0 HA LYS A 32 0.981 -4.172 3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.404 -4.499 1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.028 -2.958 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.298 -4.236 2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.563 -5.444 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.892 -2.493 0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.873 -3.801 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.352 -3.602 -1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.522 -4.796 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.455 -2.465 -1.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.884 -3.374 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.934 -2.066 -0.265 1.00 0.00 H new ATOM 483 N ARG A 33 3.293 -6.512 3.354 1.00 0.00 N ATOM 484 CA ARG A 33 3.521 -7.949 3.437 1.00 0.00 C ATOM 485 C ARG A 33 3.316 -8.451 4.863 1.00 0.00 C ATOM 486 O ARG A 33 2.981 -9.615 5.081 1.00 0.00 O ATOM 487 CB ARG A 33 4.935 -8.291 2.963 1.00 0.00 C ATOM 488 CG ARG A 33 6.029 -7.712 3.844 1.00 0.00 C ATOM 489 CD ARG A 33 7.272 -8.588 3.837 1.00 0.00 C ATOM 490 NE ARG A 33 6.996 -9.933 4.332 1.00 0.00 N ATOM 491 CZ ARG A 33 7.933 -10.751 4.799 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.200 -10.362 4.834 1.00 0.00 N ATOM 493 NH2 ARG A 33 7.604 -11.961 5.232 1.00 0.00 N ATOM 0 H ARG A 33 4.141 -5.956 3.242 1.00 0.00 H new ATOM 0 HA ARG A 33 2.798 -8.444 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.045 -9.375 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.067 -7.923 1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.286 -6.711 3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.660 -7.610 4.865 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.667 -8.649 2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.044 -8.127 4.453 1.00 0.00 H new ATOM 0 HE ARG A 33 6.031 -10.263 4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.457 -9.433 4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.917 -10.992 5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.631 -12.265 5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.325 -12.588 5.590 1.00 0.00 H new ATOM 507 N VAL A 34 3.520 -7.564 5.832 1.00 0.00 N ATOM 508 CA VAL A 34 3.357 -7.916 7.237 1.00 0.00 C ATOM 509 C VAL A 34 1.938 -8.392 7.524 1.00 0.00 C ATOM 510 O VAL A 34 1.733 -9.371 8.242 1.00 0.00 O ATOM 511 CB VAL A 34 3.682 -6.723 8.156 1.00 0.00 C ATOM 512 CG1 VAL A 34 3.354 -7.058 9.603 1.00 0.00 C ATOM 513 CG2 VAL A 34 5.142 -6.321 8.011 1.00 0.00 C ATOM 0 H VAL A 34 3.798 -6.596 5.669 1.00 0.00 H new ATOM 0 HA VAL A 34 4.057 -8.726 7.443 1.00 0.00 H new ATOM 0 HB VAL A 34 3.064 -5.877 7.855 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.590 -6.203 10.237 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.293 -7.293 9.691 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.943 -7.919 9.920 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.354 -5.477 8.667 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.780 -7.162 8.284 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.340 -6.036 6.978 1.00 0.00 H new ATOM 523 N HIS A 35 0.959 -7.694 6.957 1.00 0.00 N ATOM 524 CA HIS A 35 -0.443 -8.046 7.151 1.00 0.00 C ATOM 525 C HIS A 35 -0.697 -9.499 6.762 1.00 0.00 C ATOM 526 O HIS A 35 -1.405 -10.225 7.460 1.00 0.00 O ATOM 527 CB HIS A 35 -1.341 -7.122 6.328 1.00 0.00 C ATOM 528 CG HIS A 35 -1.730 -5.868 7.048 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.225 -5.862 8.335 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.694 -4.573 6.655 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.478 -4.618 8.702 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.164 -3.816 7.700 1.00 0.00 N ATOM 0 H HIS A 35 1.111 -6.881 6.360 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.680 -7.924 8.208 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.826 -6.856 5.405 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.244 -7.664 6.045 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.373 -6.689 8.914 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.358 -4.204 5.697 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.874 -4.309 9.658 1.00 0.00 H new ATOM 540 N THR A 36 -0.113 -9.918 5.643 1.00 0.00 N ATOM 541 CA THR A 36 -0.277 -11.284 5.161 1.00 0.00 C ATOM 542 C THR A 36 -0.293 -12.277 6.317 1.00 0.00 C ATOM 543 O THR A 36 0.458 -12.134 7.281 1.00 0.00 O ATOM 544 CB THR A 36 0.845 -11.672 4.181 1.00 0.00 C ATOM 545 OG1 THR A 36 0.899 -10.733 3.101 1.00 0.00 O ATOM 546 CG2 THR A 36 0.623 -13.073 3.631 1.00 0.00 C ATOM 0 H THR A 36 0.478 -9.331 5.054 1.00 0.00 H new ATOM 0 HA THR A 36 -1.234 -11.322 4.640 1.00 0.00 H new ATOM 0 HB THR A 36 1.791 -11.657 4.722 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.616 -10.986 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.428 -13.325 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.612 -13.789 4.453 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.331 -13.110 3.105 1.00 0.00 H new ATOM 554 N GLY A 37 -1.154 -13.286 6.214 1.00 0.00 N ATOM 555 CA GLY A 37 -1.250 -14.289 7.258 1.00 0.00 C ATOM 556 C GLY A 37 -2.616 -14.313 7.915 1.00 0.00 C ATOM 557 O GLY A 37 -3.448 -13.442 7.663 1.00 0.00 O ATOM 0 H GLY A 37 -1.786 -13.426 5.426 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.036 -15.271 6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.490 -14.095 8.015 1.00 0.00 H new ATOM 561 N GLU A 38 -2.848 -15.314 8.757 1.00 0.00 N ATOM 562 CA GLU A 38 -4.125 -15.449 9.449 1.00 0.00 C ATOM 563 C GLU A 38 -4.042 -14.872 10.860 1.00 0.00 C ATOM 564 O GLU A 38 -3.198 -15.277 11.659 1.00 0.00 O ATOM 565 CB GLU A 38 -4.544 -16.919 9.511 1.00 0.00 C ATOM 566 CG GLU A 38 -3.516 -17.818 10.179 1.00 0.00 C ATOM 567 CD GLU A 38 -3.898 -19.284 10.121 1.00 0.00 C ATOM 568 OE1 GLU A 38 -5.084 -19.597 10.354 1.00 0.00 O ATOM 569 OE2 GLU A 38 -3.011 -20.118 9.844 1.00 0.00 O ATOM 0 H GLU A 38 -2.170 -16.043 8.977 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.874 -14.889 8.889 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.488 -16.997 10.051 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.726 -17.279 8.498 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.549 -17.679 9.696 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.398 -17.518 11.220 1.00 0.00 H new ATOM 576 N ARG A 39 -4.925 -13.924 11.157 1.00 0.00 N ATOM 577 CA ARG A 39 -4.952 -13.290 12.470 1.00 0.00 C ATOM 578 C ARG A 39 -6.346 -13.369 13.083 1.00 0.00 C ATOM 579 O ARG A 39 -7.224 -12.570 12.758 1.00 0.00 O ATOM 580 CB ARG A 39 -4.512 -11.829 12.363 1.00 0.00 C ATOM 581 CG ARG A 39 -3.901 -11.281 13.642 1.00 0.00 C ATOM 582 CD ARG A 39 -2.969 -10.113 13.360 1.00 0.00 C ATOM 583 NE ARG A 39 -2.105 -9.814 14.499 1.00 0.00 N ATOM 584 CZ ARG A 39 -0.964 -10.449 14.742 1.00 0.00 C ATOM 585 NH1 ARG A 39 -0.551 -11.412 13.930 1.00 0.00 N ATOM 586 NH2 ARG A 39 -0.233 -10.119 15.799 1.00 0.00 N ATOM 0 H ARG A 39 -5.631 -13.578 10.507 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.258 -13.825 13.119 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.787 -11.735 11.555 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.373 -11.218 12.091 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.695 -10.960 14.317 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.351 -12.072 14.151 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.355 -10.342 12.489 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.559 -9.231 13.111 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.394 -9.077 15.143 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.110 -11.667 13.116 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.326 -11.898 14.119 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.547 -9.378 16.425 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.643 -10.607 15.986 1.00 0.00 H new ATOM 600 N SER A 40 -6.543 -14.338 13.972 1.00 0.00 N ATOM 601 CA SER A 40 -7.831 -14.524 14.628 1.00 0.00 C ATOM 602 C SER A 40 -7.658 -14.657 16.138 1.00 0.00 C ATOM 603 O SER A 40 -8.173 -13.846 16.907 1.00 0.00 O ATOM 604 CB SER A 40 -8.536 -15.763 14.072 1.00 0.00 C ATOM 605 OG SER A 40 -9.676 -16.092 14.848 1.00 0.00 O ATOM 0 H SER A 40 -5.826 -15.006 14.254 1.00 0.00 H new ATOM 0 HA SER A 40 -8.444 -13.645 14.427 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.835 -15.583 13.039 1.00 0.00 H new ATOM 0 HB3 SER A 40 -7.844 -16.605 14.061 1.00 0.00 H new ATOM 0 HG SER A 40 -10.110 -16.886 14.472 1.00 0.00 H new ATOM 611 N SER A 41 -6.930 -15.688 16.555 1.00 0.00 N ATOM 612 CA SER A 41 -6.691 -15.931 17.973 1.00 0.00 C ATOM 613 C SER A 41 -5.384 -15.286 18.422 1.00 0.00 C ATOM 614 O SER A 41 -4.572 -14.864 17.600 1.00 0.00 O ATOM 615 CB SER A 41 -6.654 -17.435 18.254 1.00 0.00 C ATOM 616 OG SER A 41 -6.893 -17.703 19.625 1.00 0.00 O ATOM 0 H SER A 41 -6.496 -16.368 15.931 1.00 0.00 H new ATOM 0 HA SER A 41 -7.509 -15.483 18.537 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.404 -17.941 17.645 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.684 -17.839 17.965 1.00 0.00 H new ATOM 0 HG SER A 41 -6.866 -18.670 19.779 1.00 0.00 H new ATOM 622 N GLY A 42 -5.187 -15.213 19.735 1.00 0.00 N ATOM 623 CA GLY A 42 -3.978 -14.618 20.273 1.00 0.00 C ATOM 624 C GLY A 42 -3.386 -15.431 21.407 1.00 0.00 C ATOM 625 O GLY A 42 -3.617 -15.154 22.584 1.00 0.00 O ATOM 0 H GLY A 42 -5.844 -15.556 20.436 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.240 -14.520 19.477 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.199 -13.612 20.629 1.00 0.00 H new ATOM 629 N PRO A 43 -2.604 -16.463 21.056 1.00 0.00 N ATOM 630 CA PRO A 43 -1.963 -17.341 22.039 1.00 0.00 C ATOM 631 C PRO A 43 -0.853 -16.634 22.810 1.00 0.00 C ATOM 632 O PRO A 43 -0.277 -17.196 23.742 1.00 0.00 O ATOM 633 CB PRO A 43 -1.385 -18.470 21.183 1.00 0.00 C ATOM 634 CG PRO A 43 -1.183 -17.861 19.839 1.00 0.00 C ATOM 635 CD PRO A 43 -2.286 -16.852 19.672 1.00 0.00 C ATOM 0 HA PRO A 43 -2.665 -17.682 22.800 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.446 -18.839 21.596 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.067 -19.319 21.135 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.205 -17.385 19.769 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.225 -18.619 19.057 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.962 -15.997 19.078 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.151 -17.282 19.166 1.00 0.00 H new ATOM 643 N SER A 44 -0.557 -15.400 22.415 1.00 0.00 N ATOM 644 CA SER A 44 0.487 -14.619 23.066 1.00 0.00 C ATOM 645 C SER A 44 -0.119 -13.570 23.995 1.00 0.00 C ATOM 646 O SER A 44 -1.290 -13.213 23.865 1.00 0.00 O ATOM 647 CB SER A 44 1.373 -13.939 22.020 1.00 0.00 C ATOM 648 OG SER A 44 2.570 -13.453 22.604 1.00 0.00 O ATOM 0 H SER A 44 -1.026 -14.920 21.647 1.00 0.00 H new ATOM 0 HA SER A 44 1.097 -15.299 23.661 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.613 -14.647 21.227 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.829 -13.115 21.558 1.00 0.00 H new ATOM 0 HG SER A 44 3.120 -13.024 21.915 1.00 0.00 H new ATOM 654 N SER A 45 0.688 -13.081 24.931 1.00 0.00 N ATOM 655 CA SER A 45 0.232 -12.077 25.885 1.00 0.00 C ATOM 656 C SER A 45 -1.119 -12.466 26.479 1.00 0.00 C ATOM 657 O SER A 45 -2.034 -11.647 26.557 1.00 0.00 O ATOM 658 CB SER A 45 0.128 -10.709 25.206 1.00 0.00 C ATOM 659 OG SER A 45 -0.845 -10.723 24.177 1.00 0.00 O ATOM 0 H SER A 45 1.661 -13.364 25.049 1.00 0.00 H new ATOM 0 HA SER A 45 0.962 -12.020 26.693 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.131 -9.951 25.945 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.097 -10.431 24.791 1.00 0.00 H new ATOM 0 HG SER A 45 -1.373 -11.546 24.238 1.00 0.00 H new ATOM 665 N GLY A 46 -1.234 -13.722 26.898 1.00 0.00 N ATOM 666 CA GLY A 46 -2.475 -14.199 27.480 1.00 0.00 C ATOM 667 C GLY A 46 -2.486 -14.089 28.992 1.00 0.00 C ATOM 668 O GLY A 46 -2.866 -15.050 29.660 1.00 0.00 O ATOM 0 H GLY A 46 -0.490 -14.418 26.845 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.308 -13.627 27.071 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.631 -15.239 27.193 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.779 -1.911 7.261 1.00 0.00 ZN