USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 GLN : amide:sc= 0.894 K(o=3.5,f=-1.9) USER MOD Set 1.2: A 32 TYR OH : rot 130:sc= 0.916 USER MOD Set 1.3: A 40 LYS NZ :NH3+ -156:sc= 1.7 (180deg=0.0257) USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0.0848 USER MOD Set 2.2: A 34 ASN : amide:sc= -1.92! C(o=-1.8!,f=-9.1!) USER MOD Single : A 1 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.48) USER MOD Single : A 1 GLN N :NH3+ -162:sc= -1.77! (180deg=-2.4!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -2.93! C(o=-2.9!,f=-11!) USER MOD Single : A 13 THR OG1 : rot -66:sc= 0.512 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= 1.02 (180deg=-0.417) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 42:sc= 0.179 USER MOD Single : A 22 ASN : amide:sc= -0.0432 K(o=-0.043,f=-1.7!) USER MOD Single : A 24 HIS : no HE2:sc= -0.375 K(o=-0.37,f=-0.97) USER MOD Single : A 27 SER OG : rot -160:sc= 0 USER MOD Single : A 31 THR OG1 : rot 150:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= 1.26 (180deg=1.07) USER MOD Single : A 44 LYS NZ :NH3+ -167:sc= -0.0766 (180deg=-0.269) USER MOD Single : A 45 SER OG : rot 86:sc= -0.503 USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= 0.386 (180deg=-1.49) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 146:sc= 1.34 (180deg=-0.176!) USER MOD Single : A 53 HIS : no HD1:sc= -0.0106 K(o=-0.011,f=-1.5) USER MOD Single : A 56 LYS NZ :NH3+ 159:sc= 0.826 (180deg=-0.794!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.058 2.539 7.729 1.00 0.00 N ATOM 2 CA GLN A 1 5.213 1.782 7.266 1.00 0.00 C ATOM 3 C GLN A 1 5.848 2.442 6.026 1.00 0.00 C ATOM 4 O GLN A 1 7.053 2.359 5.840 1.00 0.00 O ATOM 5 CB GLN A 1 4.823 0.322 6.977 1.00 0.00 C ATOM 6 CG GLN A 1 3.712 0.171 5.952 1.00 0.00 C ATOM 7 CD GLN A 1 3.327 -1.257 5.681 1.00 0.00 C ATOM 8 OE1 GLN A 1 4.136 -2.163 5.779 1.00 0.00 O ATOM 9 NE2 GLN A 1 2.086 -1.467 5.345 1.00 0.00 N ATOM 0 H1 GLN A 1 3.836 2.269 8.709 1.00 0.00 H new ATOM 0 H2 GLN A 1 4.271 3.556 7.690 1.00 0.00 H new ATOM 0 H3 GLN A 1 3.241 2.333 7.120 1.00 0.00 H new ATOM 0 HA GLN A 1 5.960 1.783 8.060 1.00 0.00 H new ATOM 0 HB2 GLN A 1 5.703 -0.216 6.625 1.00 0.00 H new ATOM 0 HB3 GLN A 1 4.511 -0.151 7.908 1.00 0.00 H new ATOM 0 HG2 GLN A 1 2.833 0.715 6.299 1.00 0.00 H new ATOM 0 HG3 GLN A 1 4.026 0.636 5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 1 1.437 -0.683 5.273 1.00 0.00 H new ATOM 0 HE22 GLN A 1 1.763 -2.415 5.154 1.00 0.00 H new ATOM 18 N GLY A 2 5.040 3.100 5.195 1.00 0.00 N ATOM 19 CA GLY A 2 5.568 3.763 4.020 1.00 0.00 C ATOM 20 C GLY A 2 5.488 5.262 4.168 1.00 0.00 C ATOM 21 O GLY A 2 6.360 5.877 4.776 1.00 0.00 O ATOM 0 H GLY A 2 4.031 3.184 5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.604 3.464 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.009 3.450 3.138 1.00 0.00 H new ATOM 25 N GLY A 3 4.440 5.851 3.620 1.00 0.00 N ATOM 26 CA GLY A 3 4.219 7.271 3.789 1.00 0.00 C ATOM 27 C GLY A 3 3.663 7.485 5.160 1.00 0.00 C ATOM 28 O GLY A 3 2.475 7.308 5.345 1.00 0.00 O ATOM 0 H GLY A 3 3.736 5.371 3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.152 7.821 3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.527 7.643 3.033 1.00 0.00 H new ATOM 32 N GLN A 4 4.559 7.887 6.086 1.00 0.00 N ATOM 33 CA GLN A 4 4.418 7.928 7.593 1.00 0.00 C ATOM 34 C GLN A 4 3.144 8.505 8.249 1.00 0.00 C ATOM 35 O GLN A 4 3.193 9.086 9.332 1.00 0.00 O ATOM 36 CB GLN A 4 5.674 8.487 8.241 1.00 0.00 C ATOM 37 CG GLN A 4 5.988 9.917 7.832 1.00 0.00 C ATOM 38 CD GLN A 4 7.163 10.484 8.585 1.00 0.00 C ATOM 39 OE1 GLN A 4 8.299 10.379 8.160 1.00 0.00 O ATOM 40 NE2 GLN A 4 6.893 11.081 9.717 1.00 0.00 N ATOM 0 H GLN A 4 5.478 8.221 5.798 1.00 0.00 H new ATOM 0 HA GLN A 4 4.277 6.869 7.807 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.563 8.444 9.324 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.520 7.850 7.982 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.196 9.949 6.762 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.112 10.542 8.006 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.928 11.149 10.040 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.648 11.478 10.277 1.00 0.00 H new ATOM 49 N VAL A 5 2.077 8.267 7.654 1.00 0.00 N ATOM 50 CA VAL A 5 0.770 8.520 8.208 1.00 0.00 C ATOM 51 C VAL A 5 0.143 7.184 8.465 1.00 0.00 C ATOM 52 O VAL A 5 -0.785 7.009 9.286 1.00 0.00 O ATOM 53 CB VAL A 5 -0.141 9.269 7.255 1.00 0.00 C ATOM 54 CG1 VAL A 5 -1.456 9.548 7.956 1.00 0.00 C ATOM 55 CG2 VAL A 5 0.534 10.527 6.763 1.00 0.00 C ATOM 0 H VAL A 5 2.046 7.869 6.715 1.00 0.00 H new ATOM 0 HA VAL A 5 0.890 9.130 9.103 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.349 8.665 6.372 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.121 10.087 7.281 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.920 8.606 8.247 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.274 10.152 8.845 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.132 11.054 6.080 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.767 11.171 7.611 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.455 10.266 6.242 1.00 0.00 H new ATOM 65 N ASP A 6 0.670 6.233 7.797 1.00 0.00 N ATOM 66 CA ASP A 6 0.196 4.903 7.883 1.00 0.00 C ATOM 67 C ASP A 6 0.794 4.251 9.119 1.00 0.00 C ATOM 68 O ASP A 6 1.630 3.348 9.036 1.00 0.00 O ATOM 69 CB ASP A 6 0.496 4.119 6.579 1.00 0.00 C ATOM 70 CG ASP A 6 1.981 3.946 6.270 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.810 4.794 6.654 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.370 2.919 5.694 1.00 0.00 O ATOM 0 H ASP A 6 1.458 6.356 7.162 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.889 4.896 7.987 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.035 3.134 6.649 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.022 4.634 5.743 1.00 0.00 H new ATOM 77 N CYS A 7 0.358 4.808 10.272 1.00 0.00 N ATOM 78 CA CYS A 7 0.730 4.409 11.630 1.00 0.00 C ATOM 79 C CYS A 7 2.113 3.813 11.785 1.00 0.00 C ATOM 80 O CYS A 7 2.333 2.671 11.480 1.00 0.00 O ATOM 81 CB CYS A 7 -0.359 3.567 12.222 1.00 0.00 C ATOM 82 SG CYS A 7 -1.760 4.533 12.910 1.00 0.00 S ATOM 0 H CYS A 7 -0.298 5.589 10.269 1.00 0.00 H new ATOM 0 HA CYS A 7 0.821 5.328 12.209 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.739 2.891 11.456 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.064 2.947 13.012 1.00 0.00 H new ATOM 87 N GLY A 8 3.051 4.616 12.297 1.00 0.00 N ATOM 88 CA GLY A 8 4.430 4.157 12.471 1.00 0.00 C ATOM 89 C GLY A 8 4.548 2.970 13.392 1.00 0.00 C ATOM 90 O GLY A 8 5.511 2.234 13.337 1.00 0.00 O ATOM 0 H GLY A 8 2.882 5.577 12.595 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.845 3.896 11.497 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.032 4.976 12.865 1.00 0.00 H new ATOM 94 N GLU A 9 3.565 2.834 14.229 1.00 0.00 N ATOM 95 CA GLU A 9 3.392 1.715 15.093 1.00 0.00 C ATOM 96 C GLU A 9 3.057 0.478 14.260 1.00 0.00 C ATOM 97 O GLU A 9 3.715 -0.541 14.343 1.00 0.00 O ATOM 98 CB GLU A 9 2.222 2.057 15.954 1.00 0.00 C ATOM 99 CG GLU A 9 2.475 3.089 17.021 1.00 0.00 C ATOM 100 CD GLU A 9 3.018 2.473 18.282 1.00 0.00 C ATOM 101 OE1 GLU A 9 2.260 1.735 18.957 1.00 0.00 O ATOM 102 OE2 GLU A 9 4.155 2.756 18.682 1.00 0.00 O ATOM 0 H GLU A 9 2.830 3.534 14.330 1.00 0.00 H new ATOM 0 HA GLU A 9 4.288 1.506 15.677 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.415 2.414 15.314 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.868 1.144 16.434 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.180 3.832 16.647 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.547 3.615 17.245 1.00 0.00 H new ATOM 109 N PHE A 10 2.011 0.641 13.452 1.00 0.00 N ATOM 110 CA PHE A 10 1.456 -0.334 12.570 1.00 0.00 C ATOM 111 C PHE A 10 1.198 -1.668 13.128 1.00 0.00 C ATOM 112 O PHE A 10 1.985 -2.597 13.051 1.00 0.00 O ATOM 113 CB PHE A 10 1.954 -0.354 11.157 1.00 0.00 C ATOM 114 CG PHE A 10 3.414 -0.707 10.922 1.00 0.00 C ATOM 115 CD1 PHE A 10 4.397 0.265 10.976 1.00 0.00 C ATOM 116 CD2 PHE A 10 3.788 -2.010 10.628 1.00 0.00 C ATOM 117 CE1 PHE A 10 5.722 -0.051 10.748 1.00 0.00 C ATOM 118 CE2 PHE A 10 5.111 -2.333 10.401 1.00 0.00 C ATOM 119 CZ PHE A 10 6.079 -1.352 10.461 1.00 0.00 C ATOM 0 H PHE A 10 1.508 1.527 13.408 1.00 0.00 H new ATOM 0 HA PHE A 10 0.461 0.100 12.470 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.344 -1.063 10.598 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.774 0.631 10.725 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.124 1.286 11.200 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.034 -2.782 10.576 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.477 0.719 10.794 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.388 -3.353 10.177 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.115 -1.602 10.284 1.00 0.00 H new ATOM 129 N GLN A 11 0.082 -1.722 13.712 1.00 0.00 N ATOM 130 CA GLN A 11 -0.464 -2.952 14.243 1.00 0.00 C ATOM 131 C GLN A 11 -0.690 -3.944 13.131 1.00 0.00 C ATOM 132 O GLN A 11 -0.411 -5.130 13.221 1.00 0.00 O ATOM 133 CB GLN A 11 -1.739 -2.653 14.988 1.00 0.00 C ATOM 134 CG GLN A 11 -2.915 -2.142 14.170 1.00 0.00 C ATOM 135 CD GLN A 11 -4.162 -1.987 15.003 1.00 0.00 C ATOM 136 OE1 GLN A 11 -4.092 -1.716 16.180 1.00 0.00 O ATOM 137 NE2 GLN A 11 -5.305 -2.178 14.400 1.00 0.00 N ATOM 0 H GLN A 11 -0.517 -0.909 13.854 1.00 0.00 H new ATOM 0 HA GLN A 11 0.244 -3.399 14.941 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.053 -3.562 15.500 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.516 -1.914 15.758 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.656 -1.182 13.724 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.112 -2.832 13.349 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.325 -2.405 13.406 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.177 -2.100 14.923 1.00 0.00 H new ATOM 146 N ASP A 12 -1.201 -3.403 12.134 1.00 0.00 N ATOM 147 CA ASP A 12 -1.485 -3.987 10.934 1.00 0.00 C ATOM 148 C ASP A 12 -1.135 -2.950 9.887 1.00 0.00 C ATOM 149 O ASP A 12 -1.215 -1.739 10.124 1.00 0.00 O ATOM 150 CB ASP A 12 -2.954 -4.315 10.902 1.00 0.00 C ATOM 151 CG ASP A 12 -3.443 -5.039 9.641 1.00 0.00 C ATOM 152 OD1 ASP A 12 -2.637 -5.324 8.699 1.00 0.00 O ATOM 153 OD2 ASP A 12 -4.642 -5.305 9.528 1.00 0.00 O ATOM 0 H ASP A 12 -1.461 -2.417 12.146 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.932 -4.910 10.762 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.189 -4.933 11.769 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.518 -3.388 11.009 1.00 0.00 H new ATOM 158 N THR A 13 -0.798 -3.448 8.804 1.00 0.00 N ATOM 159 CA THR A 13 -0.289 -2.796 7.645 1.00 0.00 C ATOM 160 C THR A 13 -1.110 -1.586 7.115 1.00 0.00 C ATOM 161 O THR A 13 -0.543 -0.540 6.828 1.00 0.00 O ATOM 162 CB THR A 13 -0.172 -3.858 6.551 1.00 0.00 C ATOM 163 OG1 THR A 13 -1.417 -4.611 6.460 1.00 0.00 O ATOM 164 CG2 THR A 13 0.987 -4.808 6.829 1.00 0.00 C ATOM 0 H THR A 13 -0.870 -4.455 8.656 1.00 0.00 H new ATOM 0 HA THR A 13 0.666 -2.354 7.931 1.00 0.00 H new ATOM 0 HB THR A 13 0.021 -3.353 5.604 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.551 -5.123 7.285 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.046 -5.552 6.035 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.919 -4.244 6.867 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.826 -5.308 7.784 1.00 0.00 H new ATOM 172 N LYS A 14 -2.426 -1.735 6.984 1.00 0.00 N ATOM 173 CA LYS A 14 -3.242 -0.745 6.356 1.00 0.00 C ATOM 174 C LYS A 14 -3.833 0.251 7.370 1.00 0.00 C ATOM 175 O LYS A 14 -4.726 1.039 7.042 1.00 0.00 O ATOM 176 CB LYS A 14 -4.358 -1.472 5.605 1.00 0.00 C ATOM 177 CG LYS A 14 -5.456 -2.081 6.492 1.00 0.00 C ATOM 178 CD LYS A 14 -5.119 -3.413 7.150 1.00 0.00 C ATOM 179 CE LYS A 14 -4.886 -4.554 6.165 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.563 -5.812 6.888 1.00 0.00 N ATOM 0 H LYS A 14 -2.940 -2.551 7.316 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.630 -0.157 5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.822 -0.772 4.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.913 -2.268 5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.703 -1.364 7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.353 -2.214 5.887 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.226 -3.288 7.762 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.931 -3.689 7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.775 -4.699 5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.070 -4.297 5.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.787 -6.628 6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.551 -5.825 7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.125 -5.865 7.761 1.00 0.00 H new ATOM 194 N VAL A 15 -3.347 0.218 8.583 1.00 0.00 N ATOM 195 CA VAL A 15 -3.858 1.092 9.601 1.00 0.00 C ATOM 196 C VAL A 15 -3.145 2.422 9.534 1.00 0.00 C ATOM 197 O VAL A 15 -1.990 2.539 9.895 1.00 0.00 O ATOM 198 CB VAL A 15 -3.723 0.480 11.011 1.00 0.00 C ATOM 199 CG1 VAL A 15 -4.333 1.394 12.075 1.00 0.00 C ATOM 200 CG2 VAL A 15 -4.367 -0.892 11.047 1.00 0.00 C ATOM 0 H VAL A 15 -2.599 -0.405 8.888 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.922 1.237 9.415 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.662 0.376 11.237 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.222 0.934 13.057 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.821 2.356 12.065 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.392 1.544 11.863 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.266 -1.315 12.046 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.424 -0.805 10.795 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.875 -1.544 10.326 1.00 0.00 H new ATOM 210 N TYR A 16 -3.835 3.390 9.025 1.00 0.00 N ATOM 211 CA TYR A 16 -3.326 4.718 8.894 1.00 0.00 C ATOM 212 C TYR A 16 -4.068 5.637 9.840 1.00 0.00 C ATOM 213 O TYR A 16 -5.260 5.402 10.167 1.00 0.00 O ATOM 214 CB TYR A 16 -3.456 5.217 7.433 1.00 0.00 C ATOM 215 CG TYR A 16 -4.894 5.344 6.939 1.00 0.00 C ATOM 216 CD1 TYR A 16 -5.601 4.236 6.486 1.00 0.00 C ATOM 217 CD2 TYR A 16 -5.544 6.573 6.947 1.00 0.00 C ATOM 218 CE1 TYR A 16 -6.909 4.349 6.063 1.00 0.00 C ATOM 219 CE2 TYR A 16 -6.849 6.694 6.521 1.00 0.00 C ATOM 220 CZ TYR A 16 -7.527 5.580 6.083 1.00 0.00 C ATOM 221 OH TYR A 16 -8.831 5.696 5.678 1.00 0.00 O ATOM 0 H TYR A 16 -4.789 3.278 8.681 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.267 4.719 9.151 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.968 6.188 7.348 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.918 4.532 6.778 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.118 3.270 6.465 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.016 7.449 7.294 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.446 3.477 5.718 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.337 7.658 6.531 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.115 6.631 5.755 1.00 0.00 H new ATOM 231 N CYS A 17 -3.393 6.639 10.284 1.00 0.00 N ATOM 232 CA CYS A 17 -3.937 7.628 11.151 1.00 0.00 C ATOM 233 C CYS A 17 -4.403 8.833 10.358 1.00 0.00 C ATOM 234 O CYS A 17 -4.608 8.757 9.150 1.00 0.00 O ATOM 235 CB CYS A 17 -2.912 7.979 12.233 1.00 0.00 C ATOM 236 SG CYS A 17 -1.414 8.822 11.689 1.00 0.00 S ATOM 0 H CYS A 17 -2.414 6.799 10.046 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.820 7.237 11.656 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.404 8.606 12.977 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.620 7.057 12.736 1.00 0.00 H new ATOM 241 N THR A 18 -4.630 9.876 11.043 1.00 0.00 N ATOM 242 CA THR A 18 -5.139 11.097 10.499 1.00 0.00 C ATOM 243 C THR A 18 -4.141 11.949 9.767 1.00 0.00 C ATOM 244 O THR A 18 -2.987 12.037 10.122 1.00 0.00 O ATOM 245 CB THR A 18 -5.640 11.905 11.645 1.00 0.00 C ATOM 246 OG1 THR A 18 -4.782 11.645 12.789 1.00 0.00 O ATOM 247 CG2 THR A 18 -7.022 11.526 11.939 1.00 0.00 C ATOM 0 H THR A 18 -4.464 9.922 12.048 1.00 0.00 H new ATOM 0 HA THR A 18 -5.895 10.814 9.766 1.00 0.00 H new ATOM 0 HB THR A 18 -5.621 12.969 11.408 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.846 11.628 12.499 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.391 12.116 12.778 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.644 11.711 11.063 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.062 10.467 12.195 1.00 0.00 H new ATOM 255 N ARG A 19 -4.635 12.584 8.761 1.00 0.00 N ATOM 256 CA ARG A 19 -3.886 13.600 8.042 1.00 0.00 C ATOM 257 C ARG A 19 -4.328 14.894 8.663 1.00 0.00 C ATOM 258 O ARG A 19 -3.613 15.888 8.738 1.00 0.00 O ATOM 259 CB ARG A 19 -4.304 13.590 6.586 1.00 0.00 C ATOM 260 CG ARG A 19 -4.577 12.202 6.091 1.00 0.00 C ATOM 261 CD ARG A 19 -5.087 12.189 4.666 1.00 0.00 C ATOM 262 NE ARG A 19 -6.373 12.874 4.555 1.00 0.00 N ATOM 263 CZ ARG A 19 -7.055 13.120 3.444 1.00 0.00 C ATOM 264 NH1 ARG A 19 -6.589 12.734 2.247 1.00 0.00 N ATOM 265 NH2 ARG A 19 -8.208 13.758 3.545 1.00 0.00 N ATOM 0 H ARG A 19 -5.575 12.424 8.398 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.808 13.446 8.094 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.197 14.202 6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.519 14.043 5.980 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.663 11.611 6.153 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.310 11.725 6.741 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.359 12.670 4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.191 11.159 4.324 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.792 13.198 5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.697 12.243 2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.126 12.931 1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.552 14.048 4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.754 13.961 2.707 1.00 0.00 H new ATOM 279 N GLU A 20 -5.552 14.824 9.096 1.00 0.00 N ATOM 280 CA GLU A 20 -6.252 15.847 9.776 1.00 0.00 C ATOM 281 C GLU A 20 -6.012 15.641 11.271 1.00 0.00 C ATOM 282 O GLU A 20 -5.127 14.886 11.678 1.00 0.00 O ATOM 283 CB GLU A 20 -7.766 15.654 9.530 1.00 0.00 C ATOM 284 CG GLU A 20 -8.242 15.549 8.072 1.00 0.00 C ATOM 285 CD GLU A 20 -7.904 14.217 7.389 1.00 0.00 C ATOM 286 OE1 GLU A 20 -7.403 13.266 8.067 1.00 0.00 O ATOM 287 OE2 GLU A 20 -8.103 14.115 6.168 1.00 0.00 O ATOM 0 H GLU A 20 -6.118 13.985 8.969 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.925 16.830 9.438 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.079 14.749 10.052 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.291 16.488 9.996 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.322 15.694 8.044 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.796 16.361 7.498 1.00 0.00 H new ATOM 294 N SER A 21 -6.777 16.291 12.087 1.00 0.00 N ATOM 295 CA SER A 21 -6.748 15.995 13.471 1.00 0.00 C ATOM 296 C SER A 21 -8.128 15.740 13.981 1.00 0.00 C ATOM 297 O SER A 21 -8.963 16.631 14.070 1.00 0.00 O ATOM 298 CB SER A 21 -6.008 17.002 14.290 1.00 0.00 C ATOM 299 OG SER A 21 -4.644 17.063 13.874 1.00 0.00 O ATOM 0 H SER A 21 -7.427 17.028 11.814 1.00 0.00 H new ATOM 0 HA SER A 21 -6.170 15.078 13.584 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.473 17.982 14.184 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.063 16.736 15.346 1.00 0.00 H new ATOM 0 HG SER A 21 -4.166 17.726 14.415 1.00 0.00 H new ATOM 305 N ASN A 22 -8.360 14.503 14.200 1.00 0.00 N ATOM 306 CA ASN A 22 -9.631 13.989 14.656 1.00 0.00 C ATOM 307 C ASN A 22 -9.441 13.496 16.075 1.00 0.00 C ATOM 308 O ASN A 22 -8.779 12.481 16.273 1.00 0.00 O ATOM 309 CB ASN A 22 -10.079 12.833 13.749 1.00 0.00 C ATOM 310 CG ASN A 22 -11.542 12.414 13.946 1.00 0.00 C ATOM 311 OD1 ASN A 22 -12.116 12.535 15.015 1.00 0.00 O ATOM 312 ND2 ASN A 22 -12.154 11.923 12.891 1.00 0.00 N ATOM 0 H ASN A 22 -7.655 13.777 14.067 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.397 14.764 14.623 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.932 13.124 12.709 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.437 11.971 13.933 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.130 11.634 12.956 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.653 11.831 12.007 1.00 0.00 H new ATOM 319 N PRO A 23 -9.935 14.223 17.072 1.00 0.00 N ATOM 320 CA PRO A 23 -9.769 13.830 18.462 1.00 0.00 C ATOM 321 C PRO A 23 -10.598 12.587 18.816 1.00 0.00 C ATOM 322 O PRO A 23 -11.694 12.376 18.288 1.00 0.00 O ATOM 323 CB PRO A 23 -10.225 15.058 19.246 1.00 0.00 C ATOM 324 CG PRO A 23 -11.140 15.793 18.324 1.00 0.00 C ATOM 325 CD PRO A 23 -10.691 15.478 16.926 1.00 0.00 C ATOM 0 HA PRO A 23 -8.742 13.544 18.690 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.738 14.771 20.164 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.376 15.678 19.536 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.174 15.483 18.477 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.098 16.866 18.511 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.539 15.358 16.252 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.069 16.274 16.517 1.00 0.00 H new ATOM 333 N HIS A 24 -10.100 11.799 19.732 1.00 0.00 N ATOM 334 CA HIS A 24 -10.696 10.533 20.072 1.00 0.00 C ATOM 335 C HIS A 24 -10.462 10.262 21.499 1.00 0.00 C ATOM 336 O HIS A 24 -9.344 10.411 21.996 1.00 0.00 O ATOM 337 CB HIS A 24 -10.037 9.375 19.300 1.00 0.00 C ATOM 338 CG HIS A 24 -10.123 9.387 17.793 1.00 0.00 C ATOM 339 ND1 HIS A 24 -11.286 9.553 17.076 1.00 0.00 N ATOM 340 CD2 HIS A 24 -9.145 9.211 16.875 1.00 0.00 C ATOM 341 CE1 HIS A 24 -10.987 9.464 15.778 1.00 0.00 C ATOM 342 NE2 HIS A 24 -9.694 9.256 15.595 1.00 0.00 N ATOM 0 H HIS A 24 -9.261 12.020 20.269 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.756 10.593 19.826 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.982 9.349 19.574 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -10.481 8.444 19.652 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -12.214 9.716 17.468 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.100 9.059 17.100 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.709 9.551 14.979 1.00 0.00 H new ATOM 350 N CYS A 25 -11.496 9.917 22.147 1.00 0.00 N ATOM 351 CA CYS A 25 -11.422 9.404 23.464 1.00 0.00 C ATOM 352 C CYS A 25 -11.699 7.955 23.344 1.00 0.00 C ATOM 353 O CYS A 25 -12.856 7.557 23.139 1.00 0.00 O ATOM 354 CB CYS A 25 -12.448 10.000 24.407 1.00 0.00 C ATOM 355 SG CYS A 25 -12.238 9.361 26.130 1.00 0.00 S ATOM 0 H CYS A 25 -12.444 9.981 21.776 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.443 9.643 23.880 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.356 11.086 24.407 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.451 9.765 24.051 1.00 0.00 H new ATOM 360 N GLY A 26 -10.682 7.170 23.407 1.00 0.00 N ATOM 361 CA GLY A 26 -10.827 5.780 23.262 1.00 0.00 C ATOM 362 C GLY A 26 -11.537 5.194 24.418 1.00 0.00 C ATOM 363 O GLY A 26 -11.632 5.815 25.487 1.00 0.00 O ATOM 0 H GLY A 26 -9.724 7.484 23.562 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.376 5.562 22.346 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.845 5.318 23.162 1.00 0.00 H new ATOM 367 N SER A 27 -12.068 4.039 24.225 1.00 0.00 N ATOM 368 CA SER A 27 -12.748 3.308 25.272 1.00 0.00 C ATOM 369 C SER A 27 -11.783 3.004 26.437 1.00 0.00 C ATOM 370 O SER A 27 -12.204 2.832 27.574 1.00 0.00 O ATOM 371 CB SER A 27 -13.357 2.027 24.715 1.00 0.00 C ATOM 372 OG SER A 27 -14.234 2.333 23.644 1.00 0.00 O ATOM 0 H SER A 27 -12.050 3.555 23.327 1.00 0.00 H new ATOM 0 HA SER A 27 -13.557 3.927 25.661 1.00 0.00 H new ATOM 0 HB2 SER A 27 -12.568 1.359 24.370 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.899 1.501 25.501 1.00 0.00 H new ATOM 0 HG SER A 27 -14.849 1.584 23.501 1.00 0.00 H new ATOM 378 N ASP A 28 -10.492 3.041 26.122 1.00 0.00 N ATOM 379 CA ASP A 28 -9.388 2.838 27.050 1.00 0.00 C ATOM 380 C ASP A 28 -9.221 4.012 27.937 1.00 0.00 C ATOM 381 O ASP A 28 -8.579 3.942 28.974 1.00 0.00 O ATOM 382 CB ASP A 28 -8.099 2.519 26.301 1.00 0.00 C ATOM 383 CG ASP A 28 -7.634 3.657 25.438 1.00 0.00 C ATOM 384 OD1 ASP A 28 -8.494 4.363 24.855 1.00 0.00 O ATOM 385 OD2 ASP A 28 -6.434 3.850 25.332 1.00 0.00 O ATOM 0 H ASP A 28 -10.174 3.222 25.170 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.626 1.980 27.679 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.318 2.270 27.020 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.253 1.637 25.680 1.00 0.00 H new ATOM 390 N GLY A 29 -9.809 5.087 27.547 1.00 0.00 N ATOM 391 CA GLY A 29 -9.753 6.233 28.354 1.00 0.00 C ATOM 392 C GLY A 29 -8.887 7.229 27.759 1.00 0.00 C ATOM 393 O GLY A 29 -9.013 8.425 28.037 1.00 0.00 O ATOM 0 H GLY A 29 -10.330 5.188 26.676 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.754 6.644 28.483 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.386 5.969 29.346 1.00 0.00 H new ATOM 397 N GLN A 30 -8.042 6.768 26.899 1.00 0.00 N ATOM 398 CA GLN A 30 -7.124 7.666 26.268 1.00 0.00 C ATOM 399 C GLN A 30 -7.724 8.566 25.284 1.00 0.00 C ATOM 400 O GLN A 30 -8.464 8.184 24.404 1.00 0.00 O ATOM 401 CB GLN A 30 -5.942 6.997 25.684 1.00 0.00 C ATOM 402 CG GLN A 30 -5.129 6.455 26.747 1.00 0.00 C ATOM 403 CD GLN A 30 -3.860 5.751 26.255 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.781 6.361 26.129 1.00 0.00 O ATOM 405 NE2 GLN A 30 -3.985 4.516 25.890 1.00 0.00 N ATOM 0 H GLN A 30 -7.965 5.791 26.617 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.789 8.284 27.101 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.256 6.201 25.009 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.363 7.706 25.093 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.847 7.261 27.424 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.725 5.748 27.324 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.879 4.039 26.004 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.189 4.020 25.489 1.00 0.00 H new ATOM 414 N THR A 31 -7.395 9.773 25.462 1.00 0.00 N ATOM 415 CA THR A 31 -7.838 10.796 24.591 1.00 0.00 C ATOM 416 C THR A 31 -6.676 11.390 23.903 1.00 0.00 C ATOM 417 O THR A 31 -5.692 11.783 24.540 1.00 0.00 O ATOM 418 CB THR A 31 -8.605 11.924 25.287 1.00 0.00 C ATOM 419 OG1 THR A 31 -9.785 11.403 25.928 1.00 0.00 O ATOM 420 CG2 THR A 31 -8.984 13.014 24.258 1.00 0.00 C ATOM 0 H THR A 31 -6.801 10.096 26.226 1.00 0.00 H new ATOM 0 HA THR A 31 -8.528 10.317 23.896 1.00 0.00 H new ATOM 0 HB THR A 31 -7.967 12.369 26.051 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.995 11.945 26.717 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.529 13.814 24.759 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.078 13.420 23.807 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.612 12.578 23.481 1.00 0.00 H new ATOM 428 N TYR A 32 -6.764 11.443 22.628 1.00 0.00 N ATOM 429 CA TYR A 32 -5.783 12.059 21.864 1.00 0.00 C ATOM 430 C TYR A 32 -6.371 12.973 20.852 1.00 0.00 C ATOM 431 O TYR A 32 -7.530 12.841 20.463 1.00 0.00 O ATOM 432 CB TYR A 32 -4.814 11.075 21.273 1.00 0.00 C ATOM 433 CG TYR A 32 -3.847 10.540 22.293 1.00 0.00 C ATOM 434 CD1 TYR A 32 -2.749 11.298 22.677 1.00 0.00 C ATOM 435 CD2 TYR A 32 -4.039 9.310 22.894 1.00 0.00 C ATOM 436 CE1 TYR A 32 -1.869 10.844 23.624 1.00 0.00 C ATOM 437 CE2 TYR A 32 -3.165 8.851 23.846 1.00 0.00 C ATOM 438 CZ TYR A 32 -2.080 9.624 24.207 1.00 0.00 C ATOM 439 OH TYR A 32 -1.193 9.158 25.158 1.00 0.00 O ATOM 0 H TYR A 32 -7.536 11.050 22.090 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.194 12.681 22.538 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.366 10.246 20.830 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.259 11.555 20.467 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.586 12.263 22.221 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.887 8.704 22.611 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.017 11.443 23.908 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.325 7.889 24.311 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.688 8.863 25.950 1.00 0.00 H new ATOM 449 N GLY A 33 -5.565 13.911 20.484 1.00 0.00 N ATOM 450 CA GLY A 33 -5.924 14.972 19.555 1.00 0.00 C ATOM 451 C GLY A 33 -6.177 14.506 18.139 1.00 0.00 C ATOM 452 O GLY A 33 -6.839 15.198 17.377 1.00 0.00 O ATOM 0 H GLY A 33 -4.605 13.978 20.822 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.818 15.474 19.924 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.125 15.713 19.543 1.00 0.00 H new ATOM 456 N ASN A 34 -5.629 13.365 17.767 1.00 0.00 N ATOM 457 CA ASN A 34 -5.869 12.827 16.459 1.00 0.00 C ATOM 458 C ASN A 34 -5.643 11.342 16.454 1.00 0.00 C ATOM 459 O ASN A 34 -5.111 10.787 17.428 1.00 0.00 O ATOM 460 CB ASN A 34 -5.071 13.560 15.345 1.00 0.00 C ATOM 461 CG ASN A 34 -3.558 13.517 15.473 1.00 0.00 C ATOM 462 OD1 ASN A 34 -2.987 12.565 15.975 1.00 0.00 O ATOM 463 ND2 ASN A 34 -2.906 14.558 15.015 1.00 0.00 N ATOM 0 H ASN A 34 -5.017 12.800 18.357 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.917 13.006 16.217 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.347 13.128 14.383 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.385 14.604 15.327 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.888 14.588 15.073 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.417 15.338 14.601 1.00 0.00 H new ATOM 470 N LYS A 35 -6.037 10.693 15.376 1.00 0.00 N ATOM 471 CA LYS A 35 -5.922 9.242 15.246 1.00 0.00 C ATOM 472 C LYS A 35 -4.498 8.785 15.322 1.00 0.00 C ATOM 473 O LYS A 35 -4.210 7.726 15.798 1.00 0.00 O ATOM 474 CB LYS A 35 -6.557 8.768 13.970 1.00 0.00 C ATOM 475 CG LYS A 35 -6.719 7.257 13.851 1.00 0.00 C ATOM 476 CD LYS A 35 -7.345 6.867 12.522 1.00 0.00 C ATOM 477 CE LYS A 35 -7.494 5.359 12.398 1.00 0.00 C ATOM 478 NZ LYS A 35 -7.831 4.959 11.008 1.00 0.00 N ATOM 0 H LYS A 35 -6.447 11.151 14.562 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.455 8.801 16.088 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.539 9.232 13.877 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.957 9.121 13.131 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.746 6.777 13.951 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.340 6.891 14.668 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.323 7.339 12.426 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.729 7.241 11.704 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.567 4.874 12.703 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.273 5.012 13.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.140 3.966 10.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.597 5.564 10.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.992 5.067 10.403 1.00 0.00 H new ATOM 492 N CYS A 36 -3.656 9.587 14.829 1.00 0.00 N ATOM 493 CA CYS A 36 -2.194 9.363 14.873 1.00 0.00 C ATOM 494 C CYS A 36 -1.713 9.206 16.285 1.00 0.00 C ATOM 495 O CYS A 36 -0.943 8.309 16.619 1.00 0.00 O ATOM 496 CB CYS A 36 -1.479 10.525 14.221 1.00 0.00 C ATOM 497 SG CYS A 36 -1.673 10.689 12.427 1.00 0.00 S ATOM 0 H CYS A 36 -3.922 10.454 14.361 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.975 8.443 14.331 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.829 11.446 14.688 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.415 10.439 14.443 1.00 0.00 H new ATOM 502 N ALA A 37 -2.258 10.018 17.095 1.00 0.00 N ATOM 503 CA ALA A 37 -1.892 10.124 18.483 1.00 0.00 C ATOM 504 C ALA A 37 -2.496 8.961 19.279 1.00 0.00 C ATOM 505 O ALA A 37 -1.852 8.367 20.151 1.00 0.00 O ATOM 506 CB ALA A 37 -2.398 11.458 18.978 1.00 0.00 C ATOM 0 H ALA A 37 -3.001 10.660 16.820 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.811 10.068 18.612 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.140 11.577 20.030 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.939 12.259 18.399 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.481 11.502 18.863 1.00 0.00 H new ATOM 512 N PHE A 38 -3.720 8.637 18.957 1.00 0.00 N ATOM 513 CA PHE A 38 -4.455 7.551 19.611 1.00 0.00 C ATOM 514 C PHE A 38 -4.096 6.172 19.018 1.00 0.00 C ATOM 515 O PHE A 38 -4.348 5.153 19.626 1.00 0.00 O ATOM 516 CB PHE A 38 -5.978 7.842 19.528 1.00 0.00 C ATOM 517 CG PHE A 38 -6.874 6.786 20.107 1.00 0.00 C ATOM 518 CD1 PHE A 38 -6.708 6.343 21.409 1.00 0.00 C ATOM 519 CD2 PHE A 38 -7.884 6.235 19.340 1.00 0.00 C ATOM 520 CE1 PHE A 38 -7.527 5.367 21.925 1.00 0.00 C ATOM 521 CE2 PHE A 38 -8.709 5.261 19.854 1.00 0.00 C ATOM 522 CZ PHE A 38 -8.528 4.825 21.144 1.00 0.00 C ATOM 0 H PHE A 38 -4.252 9.114 18.229 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.162 7.509 20.660 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.178 8.783 20.040 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.245 7.986 18.481 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.928 6.768 22.024 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.027 6.573 18.324 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.388 5.025 22.940 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.496 4.841 19.245 1.00 0.00 H new ATOM 0 HZ PHE A 38 -9.170 4.056 21.548 1.00 0.00 H new ATOM 532 N CYS A 39 -3.423 6.168 17.894 1.00 0.00 N ATOM 533 CA CYS A 39 -3.106 4.948 17.155 1.00 0.00 C ATOM 534 C CYS A 39 -2.303 4.008 17.974 1.00 0.00 C ATOM 535 O CYS A 39 -2.644 2.870 18.073 1.00 0.00 O ATOM 536 CB CYS A 39 -2.381 5.270 15.834 1.00 0.00 C ATOM 537 SG CYS A 39 -1.971 3.808 14.800 1.00 0.00 S ATOM 0 H CYS A 39 -3.071 7.017 17.452 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.051 4.460 16.916 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.005 5.946 15.250 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.459 5.805 16.063 1.00 0.00 H new ATOM 542 N LYS A 40 -1.357 4.532 18.712 1.00 0.00 N ATOM 543 CA LYS A 40 -0.382 3.748 19.394 1.00 0.00 C ATOM 544 C LYS A 40 -0.958 3.029 20.551 1.00 0.00 C ATOM 545 O LYS A 40 -0.412 2.064 21.069 1.00 0.00 O ATOM 546 CB LYS A 40 0.787 4.636 19.775 1.00 0.00 C ATOM 547 CG LYS A 40 0.480 5.941 20.571 1.00 0.00 C ATOM 548 CD LYS A 40 -0.059 5.678 21.961 1.00 0.00 C ATOM 549 CE LYS A 40 -0.266 6.952 22.763 1.00 0.00 C ATOM 550 NZ LYS A 40 -0.764 6.677 24.151 1.00 0.00 N ATOM 0 H LYS A 40 -1.249 5.536 18.853 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.018 2.967 18.727 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.482 4.039 20.366 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.307 4.917 18.859 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.391 6.535 20.648 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.243 6.537 20.014 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.007 5.145 21.883 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.631 5.025 22.496 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.674 7.500 22.819 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.978 7.593 22.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.265 7.514 24.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.414 5.865 24.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.042 6.461 24.772 1.00 0.00 H new ATOM 564 N ALA A 41 -2.022 3.539 20.956 1.00 0.00 N ATOM 565 CA ALA A 41 -2.776 2.983 22.015 1.00 0.00 C ATOM 566 C ALA A 41 -3.464 1.764 21.496 1.00 0.00 C ATOM 567 O ALA A 41 -3.479 0.713 22.149 1.00 0.00 O ATOM 568 CB ALA A 41 -3.785 3.970 22.415 1.00 0.00 C ATOM 0 H ALA A 41 -2.427 4.387 20.559 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.142 2.726 22.864 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.383 3.568 23.232 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.290 4.884 22.743 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.432 4.193 21.567 1.00 0.00 H new ATOM 574 N ILE A 42 -3.933 1.878 20.260 1.00 0.00 N ATOM 575 CA ILE A 42 -4.729 0.859 19.650 1.00 0.00 C ATOM 576 C ILE A 42 -3.876 -0.305 19.352 1.00 0.00 C ATOM 577 O ILE A 42 -4.164 -1.428 19.754 1.00 0.00 O ATOM 578 CB ILE A 42 -5.298 1.446 18.380 1.00 0.00 C ATOM 579 CG1 ILE A 42 -6.252 2.489 18.783 1.00 0.00 C ATOM 580 CG2 ILE A 42 -5.940 0.406 17.522 1.00 0.00 C ATOM 581 CD1 ILE A 42 -6.468 3.497 17.743 1.00 0.00 C ATOM 0 H ILE A 42 -3.763 2.688 19.663 1.00 0.00 H new ATOM 0 HA ILE A 42 -5.535 0.528 20.305 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.503 1.871 17.768 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.205 2.024 19.035 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -5.887 2.978 19.686 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -6.336 0.872 16.620 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -5.201 -0.346 17.248 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -6.753 -0.068 18.072 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -7.182 4.240 18.099 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.522 3.986 17.508 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.861 3.017 16.847 1.00 0.00 H new ATOM 593 N VAL A 43 -2.800 0.021 18.737 1.00 0.00 N ATOM 594 CA VAL A 43 -1.775 -0.896 18.285 1.00 0.00 C ATOM 595 C VAL A 43 -1.352 -1.822 19.387 1.00 0.00 C ATOM 596 O VAL A 43 -1.428 -3.041 19.268 1.00 0.00 O ATOM 597 CB VAL A 43 -0.546 -0.097 17.868 1.00 0.00 C ATOM 598 CG1 VAL A 43 0.580 -0.996 17.353 1.00 0.00 C ATOM 599 CG2 VAL A 43 -0.932 0.953 16.867 1.00 0.00 C ATOM 0 H VAL A 43 -2.581 0.992 18.513 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.183 -1.475 17.456 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.149 0.402 18.752 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.434 -0.382 17.068 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.878 -1.691 18.138 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.230 -1.556 16.486 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.048 1.519 16.574 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.365 0.476 15.988 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.664 1.627 17.311 1.00 0.00 H new ATOM 609 N LYS A 44 -0.986 -1.222 20.472 1.00 0.00 N ATOM 610 CA LYS A 44 -0.419 -1.931 21.578 1.00 0.00 C ATOM 611 C LYS A 44 -1.429 -2.763 22.304 1.00 0.00 C ATOM 612 O LYS A 44 -1.131 -3.841 22.805 1.00 0.00 O ATOM 613 CB LYS A 44 0.270 -0.972 22.491 1.00 0.00 C ATOM 614 CG LYS A 44 1.570 -0.416 21.890 1.00 0.00 C ATOM 615 CD LYS A 44 2.351 0.445 22.875 1.00 0.00 C ATOM 616 CE LYS A 44 3.720 0.848 22.304 1.00 0.00 C ATOM 617 NZ LYS A 44 3.614 1.736 21.127 1.00 0.00 N ATOM 0 H LYS A 44 -1.072 -0.216 20.620 1.00 0.00 H new ATOM 0 HA LYS A 44 0.317 -2.634 21.187 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.403 -0.146 22.719 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.494 -1.471 23.434 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.197 -1.245 21.561 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.333 0.175 21.005 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.777 1.340 23.113 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.491 -0.102 23.808 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.298 1.349 23.080 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.271 -0.051 22.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.538 1.798 20.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.911 1.351 20.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.318 2.685 21.433 1.00 0.00 H new ATOM 631 N SER A 45 -2.613 -2.276 22.349 1.00 0.00 N ATOM 632 CA SER A 45 -3.675 -3.003 22.971 1.00 0.00 C ATOM 633 C SER A 45 -4.311 -4.041 22.024 1.00 0.00 C ATOM 634 O SER A 45 -5.276 -4.733 22.415 1.00 0.00 O ATOM 635 CB SER A 45 -4.699 -2.055 23.496 1.00 0.00 C ATOM 636 OG SER A 45 -4.097 -1.113 24.358 1.00 0.00 O ATOM 0 H SER A 45 -2.881 -1.371 21.962 1.00 0.00 H new ATOM 0 HA SER A 45 -3.250 -3.565 23.802 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.187 -1.541 22.668 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.473 -2.605 24.031 1.00 0.00 H new ATOM 0 HG SER A 45 -3.750 -0.363 23.832 1.00 0.00 H new ATOM 642 N GLY A 46 -3.797 -4.141 20.799 1.00 0.00 N ATOM 643 CA GLY A 46 -4.209 -5.144 19.888 1.00 0.00 C ATOM 644 C GLY A 46 -5.288 -4.768 18.945 1.00 0.00 C ATOM 645 O GLY A 46 -5.914 -5.635 18.360 1.00 0.00 O ATOM 0 H GLY A 46 -3.081 -3.513 20.433 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.341 -5.457 19.308 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.540 -6.011 20.460 1.00 0.00 H new ATOM 649 N GLY A 47 -5.559 -3.509 18.835 1.00 0.00 N ATOM 650 CA GLY A 47 -6.642 -3.059 17.982 1.00 0.00 C ATOM 651 C GLY A 47 -7.969 -3.226 18.678 1.00 0.00 C ATOM 652 O GLY A 47 -8.996 -2.803 18.195 1.00 0.00 O ATOM 0 H GLY A 47 -5.055 -2.765 19.318 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.493 -2.012 17.717 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.639 -3.626 17.051 1.00 0.00 H new ATOM 656 N LYS A 48 -7.903 -3.863 19.834 1.00 0.00 N ATOM 657 CA LYS A 48 -9.042 -4.164 20.666 1.00 0.00 C ATOM 658 C LYS A 48 -9.718 -2.950 21.280 1.00 0.00 C ATOM 659 O LYS A 48 -10.805 -3.065 21.827 1.00 0.00 O ATOM 660 CB LYS A 48 -8.586 -5.097 21.735 1.00 0.00 C ATOM 661 CG LYS A 48 -8.300 -6.508 21.214 1.00 0.00 C ATOM 662 CD LYS A 48 -7.102 -7.203 21.884 1.00 0.00 C ATOM 663 CE LYS A 48 -7.207 -7.365 23.411 1.00 0.00 C ATOM 664 NZ LYS A 48 -6.989 -6.086 24.145 1.00 0.00 N ATOM 0 H LYS A 48 -7.022 -4.194 20.228 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.804 -4.611 20.028 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.684 -4.697 22.199 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.348 -5.150 22.513 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.188 -7.123 21.359 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.120 -6.456 20.140 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.979 -8.190 21.438 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.200 -6.636 21.656 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.191 -7.760 23.663 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.474 -8.099 23.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.637 -6.291 25.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.291 -5.508 23.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.887 -5.566 24.211 1.00 0.00 H new ATOM 678 N ILE A 49 -9.059 -1.830 21.279 1.00 0.00 N ATOM 679 CA ILE A 49 -9.705 -0.622 21.797 1.00 0.00 C ATOM 680 C ILE A 49 -10.663 -0.043 20.752 1.00 0.00 C ATOM 681 O ILE A 49 -10.425 -0.132 19.559 1.00 0.00 O ATOM 682 CB ILE A 49 -8.675 0.449 22.150 1.00 0.00 C ATOM 683 CG1 ILE A 49 -7.628 -0.128 23.051 1.00 0.00 C ATOM 684 CG2 ILE A 49 -9.337 1.652 22.845 1.00 0.00 C ATOM 685 CD1 ILE A 49 -6.446 0.755 23.170 1.00 0.00 C ATOM 0 H ILE A 49 -8.104 -1.709 20.941 1.00 0.00 H new ATOM 0 HA ILE A 49 -10.252 -0.906 22.696 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.218 0.793 21.222 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -8.055 -0.297 24.040 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.317 -1.100 22.668 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.578 2.397 23.084 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -10.081 2.092 22.181 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -9.821 1.320 23.763 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.714 0.295 23.833 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.002 0.903 22.186 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.751 1.718 23.579 1.00 0.00 H new ATOM 697 N SER A 50 -11.717 0.546 21.219 1.00 0.00 N ATOM 698 CA SER A 50 -12.677 1.192 20.386 1.00 0.00 C ATOM 699 C SER A 50 -12.750 2.628 20.832 1.00 0.00 C ATOM 700 O SER A 50 -12.050 3.018 21.763 1.00 0.00 O ATOM 701 CB SER A 50 -14.033 0.526 20.535 1.00 0.00 C ATOM 702 OG SER A 50 -13.944 -0.858 20.254 1.00 0.00 O ATOM 0 H SER A 50 -11.938 0.592 22.214 1.00 0.00 H new ATOM 0 HA SER A 50 -12.389 1.125 19.337 1.00 0.00 H new ATOM 0 HB2 SER A 50 -14.407 0.673 21.548 1.00 0.00 H new ATOM 0 HB3 SER A 50 -14.750 0.994 19.860 1.00 0.00 H new ATOM 0 HG SER A 50 -14.827 -1.270 20.357 1.00 0.00 H new ATOM 708 N LEU A 51 -13.512 3.419 20.175 1.00 0.00 N ATOM 709 CA LEU A 51 -13.674 4.697 20.503 1.00 0.00 C ATOM 710 C LEU A 51 -14.936 4.974 21.288 1.00 0.00 C ATOM 711 O LEU A 51 -15.963 4.359 21.042 1.00 0.00 O ATOM 712 CB LEU A 51 -13.770 5.444 19.284 1.00 0.00 C ATOM 713 CG LEU A 51 -13.818 6.840 19.552 1.00 0.00 C ATOM 714 CD1 LEU A 51 -12.525 7.219 20.097 1.00 0.00 C ATOM 715 CD2 LEU A 51 -14.191 7.560 18.388 1.00 0.00 C ATOM 0 H LEU A 51 -14.048 3.131 19.357 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.828 4.976 21.131 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.915 5.220 18.646 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -14.663 5.143 18.737 1.00 0.00 H new ATOM 0 HG LEU A 51 -14.584 7.087 20.287 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -12.521 8.287 20.316 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -12.338 6.659 21.014 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.744 6.995 19.370 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.222 8.626 18.614 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.462 7.377 17.598 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -15.176 7.231 18.056 1.00 0.00 H new ATOM 727 N LYS A 52 -14.833 5.865 22.257 1.00 0.00 N ATOM 728 CA LYS A 52 -16.016 6.385 22.871 1.00 0.00 C ATOM 729 C LYS A 52 -16.471 7.574 22.104 1.00 0.00 C ATOM 730 O LYS A 52 -17.574 7.635 21.583 1.00 0.00 O ATOM 731 CB LYS A 52 -15.833 6.894 24.276 1.00 0.00 C ATOM 732 CG LYS A 52 -15.017 6.102 25.203 1.00 0.00 C ATOM 733 CD LYS A 52 -15.300 6.584 26.628 1.00 0.00 C ATOM 734 CE LYS A 52 -14.366 6.007 27.671 1.00 0.00 C ATOM 735 NZ LYS A 52 -13.015 6.593 27.581 1.00 0.00 N ATOM 0 H LYS A 52 -13.954 6.231 22.623 1.00 0.00 H new ATOM 0 HA LYS A 52 -16.712 5.546 22.884 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -15.394 7.890 24.214 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -16.822 7.009 24.719 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -15.254 5.042 25.107 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -13.959 6.214 24.968 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -15.229 7.671 26.653 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -16.326 6.325 26.891 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -14.775 6.188 28.665 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -14.303 4.926 27.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.603 6.663 28.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -12.413 5.988 26.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -13.076 7.542 27.160 1.00 0.00 H new ATOM 749 N HIS A 53 -15.583 8.498 22.011 1.00 0.00 N ATOM 750 CA HIS A 53 -15.971 9.839 21.567 1.00 0.00 C ATOM 751 C HIS A 53 -15.095 10.379 20.487 1.00 0.00 C ATOM 752 O HIS A 53 -13.870 10.185 20.519 1.00 0.00 O ATOM 753 CB HIS A 53 -15.874 10.887 22.715 1.00 0.00 C ATOM 754 CG HIS A 53 -16.715 10.691 23.945 1.00 0.00 C ATOM 755 ND1 HIS A 53 -16.507 11.402 25.105 1.00 0.00 N ATOM 756 CD2 HIS A 53 -17.774 9.881 24.192 1.00 0.00 C ATOM 757 CE1 HIS A 53 -17.411 11.013 26.001 1.00 0.00 C ATOM 758 NE2 HIS A 53 -18.210 10.087 25.500 1.00 0.00 N ATOM 0 H HIS A 53 -14.593 8.380 22.226 1.00 0.00 H new ATOM 0 HA HIS A 53 -16.993 9.705 21.213 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -14.832 10.935 23.031 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -16.125 11.861 22.295 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -18.210 9.187 23.488 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -17.482 11.403 27.006 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -18.984 9.620 25.972 1.00 0.00 H new ATOM 766 N PRO A 54 -15.695 11.039 19.492 1.00 0.00 N ATOM 767 CA PRO A 54 -14.964 11.926 18.633 1.00 0.00 C ATOM 768 C PRO A 54 -14.808 13.208 19.449 1.00 0.00 C ATOM 769 O PRO A 54 -15.780 13.918 19.717 1.00 0.00 O ATOM 770 CB PRO A 54 -15.901 12.154 17.426 1.00 0.00 C ATOM 771 CG PRO A 54 -17.075 11.250 17.645 1.00 0.00 C ATOM 772 CD PRO A 54 -17.112 10.954 19.115 1.00 0.00 C ATOM 0 HA PRO A 54 -13.990 11.572 18.295 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -16.215 13.196 17.366 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -15.396 11.919 16.489 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -17.999 11.728 17.322 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -16.972 10.332 17.066 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -17.721 11.676 19.659 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -17.528 9.968 19.320 1.00 0.00 H new ATOM 780 N GLY A 55 -13.626 13.464 19.865 1.00 0.00 N ATOM 781 CA GLY A 55 -13.383 14.490 20.825 1.00 0.00 C ATOM 782 C GLY A 55 -12.860 13.850 22.072 1.00 0.00 C ATOM 783 O GLY A 55 -12.701 12.630 22.117 1.00 0.00 O ATOM 0 H GLY A 55 -12.790 12.970 19.552 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -12.663 15.211 20.437 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.301 15.038 21.036 1.00 0.00 H new ATOM 787 N LYS A 56 -12.548 14.635 23.053 1.00 0.00 N ATOM 788 CA LYS A 56 -12.073 14.125 24.284 1.00 0.00 C ATOM 789 C LYS A 56 -13.204 13.582 25.130 1.00 0.00 C ATOM 790 O LYS A 56 -14.384 13.658 24.773 1.00 0.00 O ATOM 791 CB LYS A 56 -11.388 15.249 25.076 1.00 0.00 C ATOM 792 CG LYS A 56 -12.358 16.237 25.714 1.00 0.00 C ATOM 793 CD LYS A 56 -11.643 17.174 26.674 1.00 0.00 C ATOM 794 CE LYS A 56 -12.618 17.852 27.640 1.00 0.00 C ATOM 795 NZ LYS A 56 -13.291 16.873 28.549 1.00 0.00 N ATOM 0 H LYS A 56 -12.618 15.652 23.015 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.373 13.320 24.060 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -10.771 14.805 25.857 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -10.717 15.792 24.410 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.852 16.819 24.936 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -13.137 15.692 26.247 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.899 16.615 27.242 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -11.106 17.934 26.107 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -12.081 18.589 28.237 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -13.373 18.393 27.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -13.649 17.369 29.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -14.084 16.423 28.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -12.608 16.145 28.841 1.00 0.00 H new ATOM 809 N CYS A 57 -12.826 13.027 26.219 1.00 0.00 N ATOM 810 CA CYS A 57 -13.774 12.739 27.255 1.00 0.00 C ATOM 811 C CYS A 57 -13.825 13.957 28.159 1.00 0.00 C ATOM 812 O CYS A 57 -12.891 14.180 28.950 1.00 0.00 O ATOM 813 CB CYS A 57 -13.457 11.449 28.020 1.00 0.00 C ATOM 814 SG CYS A 57 -13.908 9.902 27.120 1.00 0.00 S ATOM 815 OXT CYS A 57 -14.731 14.797 27.982 1.00 0.00 O ATOM 0 H CYS A 57 -11.865 12.757 26.428 1.00 0.00 H new ATOM 0 HA CYS A 57 -14.754 12.549 26.818 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -12.391 11.427 28.245 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -13.984 11.467 28.974 1.00 0.00 H new TER 820 CYS A 57