USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 450 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 34 CYS SG : rot -98:sc= 1.18 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -1.38 F(o=-1.1!,f=-0.2) USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 6 GLN :FLIP amide:sc= -0.579 F(o=-4.8,f=-3.7) USER MOD Set 2.2: A 27 ASN : amide:sc= -3.14 K(o=-3.7,f=-8!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.284 USER MOD Single : A 12 SER OG : rot 94:sc= 0.385 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -5.94! C(o=-5.9!,f=-12!) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.945 F(o=-3.7!,f=-0.94) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 100:sc= -1.53! USER MOD Single : A 44 TYR OH : rot 148:sc= 1.4 USER MOD Single : A 46 GLN : amide:sc= 0.168 X(o=0.17,f=-0.093) USER MOD Single : A 47 TYR OH : rot 150:sc= -4.39! USER MOD Single : A 50 SER OG : rot 162:sc= -0.999 USER MOD Single : A 52 HIS : no HD1:sc= -3.66! C(o=-3.7!,f=-4.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0436 USER MOD Single : A 58 THR OG1 : rot 84:sc= 1.07 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLN A 3 11.348 4.619 -3.088 1.00 0.00 N ATOM 24 CA GLN A 3 11.239 4.921 -4.510 1.00 0.00 C ATOM 25 C GLN A 3 10.022 5.796 -4.789 1.00 0.00 C ATOM 26 O GLN A 3 10.060 6.673 -5.653 1.00 0.00 O ATOM 27 CB GLN A 3 11.149 3.627 -5.322 1.00 0.00 C ATOM 28 CG GLN A 3 11.909 3.679 -6.638 1.00 0.00 C ATOM 29 CD GLN A 3 13.193 2.875 -6.603 1.00 0.00 C ATOM 30 OE1 GLN A 3 13.362 1.920 -7.361 1.00 0.00 O ATOM 31 NE2 GLN A 3 14.108 3.257 -5.719 1.00 0.00 N ATOM 0 HA GLN A 3 12.133 5.468 -4.809 1.00 0.00 H new ATOM 0 HB2 GLN A 3 11.535 2.804 -4.721 1.00 0.00 H new ATOM 0 HB3 GLN A 3 10.101 3.408 -5.526 1.00 0.00 H new ATOM 0 HG2 GLN A 3 11.271 3.302 -7.437 1.00 0.00 H new ATOM 0 HG3 GLN A 3 12.141 4.717 -6.878 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.927 4.055 -5.110 1.00 0.00 H new ATOM 0 HE22 GLN A 3 14.992 2.753 -5.650 1.00 0.00 H new ATOM 40 N ALA A 4 8.942 5.553 -4.053 1.00 0.00 N ATOM 41 CA ALA A 4 7.713 6.319 -4.221 1.00 0.00 C ATOM 42 C ALA A 4 7.189 6.219 -5.651 1.00 0.00 C ATOM 43 O ALA A 4 6.446 7.086 -6.112 1.00 0.00 O ATOM 44 CB ALA A 4 7.944 7.775 -3.844 1.00 0.00 C ATOM 0 H ALA A 4 8.894 4.831 -3.334 1.00 0.00 H new ATOM 0 HA ALA A 4 6.959 5.896 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.018 8.336 -3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.262 7.835 -2.803 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.718 8.198 -4.485 1.00 0.00 H new ATOM 50 N SER A 5 7.581 5.157 -6.350 1.00 0.00 N ATOM 51 CA SER A 5 7.150 4.948 -7.729 1.00 0.00 C ATOM 52 C SER A 5 6.458 3.596 -7.890 1.00 0.00 C ATOM 53 O SER A 5 5.523 3.458 -8.679 1.00 0.00 O ATOM 54 CB SER A 5 8.347 5.036 -8.677 1.00 0.00 C ATOM 55 OG SER A 5 9.220 3.934 -8.500 1.00 0.00 O ATOM 0 H SER A 5 8.195 4.429 -5.985 1.00 0.00 H new ATOM 0 HA SER A 5 6.435 5.731 -7.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.996 5.064 -9.709 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.888 5.965 -8.499 1.00 0.00 H new ATOM 0 HG SER A 5 9.976 4.013 -9.119 1.00 0.00 H new ATOM 61 N GLN A 6 6.926 2.601 -7.143 1.00 0.00 N ATOM 62 CA GLN A 6 6.363 1.267 -7.204 1.00 0.00 C ATOM 63 C GLN A 6 5.179 1.123 -6.252 1.00 0.00 C ATOM 64 O GLN A 6 5.103 0.165 -5.483 1.00 0.00 O ATOM 65 CB GLN A 6 7.435 0.228 -6.868 1.00 0.00 C ATOM 66 CG GLN A 6 8.630 0.260 -7.809 1.00 0.00 C ATOM 67 CD GLN A 6 8.702 -0.963 -8.702 1.00 0.00 C ATOM 68 OE1 GLN A 6 7.986 -0.922 -9.820 1.00 0.00 O flip ATOM 69 NE2 GLN A 6 9.394 -1.933 -8.392 1.00 0.00 N flip ATOM 0 H GLN A 6 7.699 2.700 -6.485 1.00 0.00 H new ATOM 0 HA GLN A 6 6.004 1.098 -8.219 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.782 0.393 -5.848 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.988 -0.766 -6.896 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.576 1.155 -8.429 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.547 0.332 -7.224 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.928 -1.922 -7.523 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.433 -2.748 -9.004 1.00 0.00 H new ATOM 78 N LEU A 7 4.259 2.081 -6.304 1.00 0.00 N ATOM 79 CA LEU A 7 3.084 2.057 -5.440 1.00 0.00 C ATOM 80 C LEU A 7 1.903 2.776 -6.088 1.00 0.00 C ATOM 81 O LEU A 7 0.762 2.328 -5.985 1.00 0.00 O ATOM 82 CB LEU A 7 3.407 2.701 -4.090 1.00 0.00 C ATOM 83 CG LEU A 7 4.608 2.103 -3.353 1.00 0.00 C ATOM 84 CD1 LEU A 7 4.968 2.952 -2.144 1.00 0.00 C ATOM 85 CD2 LEU A 7 4.315 0.669 -2.932 1.00 0.00 C ATOM 0 H LEU A 7 4.304 2.882 -6.934 1.00 0.00 H new ATOM 0 HA LEU A 7 2.805 1.015 -5.286 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.590 3.764 -4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.530 2.620 -3.448 1.00 0.00 H new ATOM 0 HG LEU A 7 5.460 2.094 -4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.824 2.512 -1.632 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.220 3.961 -2.470 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.119 2.992 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.179 0.259 -2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.450 0.654 -2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.106 0.066 -3.816 1.00 0.00 H new ATOM 97 N ALA A 8 2.182 3.898 -6.751 1.00 0.00 N ATOM 98 CA ALA A 8 1.142 4.683 -7.410 1.00 0.00 C ATOM 99 C ALA A 8 0.198 3.801 -8.217 1.00 0.00 C ATOM 100 O ALA A 8 -1.021 3.965 -8.170 1.00 0.00 O ATOM 101 CB ALA A 8 1.767 5.744 -8.302 1.00 0.00 C ATOM 0 H ALA A 8 3.122 4.283 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 8 0.554 5.172 -6.633 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.980 6.321 -8.787 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.385 6.409 -7.699 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.384 5.264 -9.061 1.00 0.00 H new ATOM 107 N VAL A 9 0.775 2.867 -8.954 1.00 0.00 N ATOM 108 CA VAL A 9 0.002 1.949 -9.777 1.00 0.00 C ATOM 109 C VAL A 9 -1.037 1.202 -8.945 1.00 0.00 C ATOM 110 O VAL A 9 -2.055 0.745 -9.465 1.00 0.00 O ATOM 111 CB VAL A 9 0.912 0.930 -10.490 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.660 0.076 -9.476 1.00 0.00 C ATOM 113 CG2 VAL A 9 0.102 0.059 -11.439 1.00 0.00 C ATOM 0 H VAL A 9 1.784 2.723 -9.000 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.509 2.551 -10.528 1.00 0.00 H new ATOM 0 HB VAL A 9 1.647 1.480 -11.078 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.297 -0.637 -10.000 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.276 0.717 -8.844 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.944 -0.464 -8.857 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.763 -0.654 -11.932 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.659 -0.481 -10.877 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.379 0.687 -12.189 1.00 0.00 H new ATOM 123 N CYS A 10 -0.769 1.086 -7.651 1.00 0.00 N ATOM 124 CA CYS A 10 -1.671 0.400 -6.733 1.00 0.00 C ATOM 125 C CYS A 10 -2.804 1.324 -6.313 1.00 0.00 C ATOM 126 O CYS A 10 -3.916 0.880 -6.028 1.00 0.00 O ATOM 127 CB CYS A 10 -0.906 -0.055 -5.496 1.00 0.00 C ATOM 128 SG CYS A 10 -1.636 -1.498 -4.655 1.00 0.00 S ATOM 0 H CYS A 10 0.071 1.461 -7.210 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.089 -0.468 -7.243 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.117 -0.296 -5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.852 0.774 -4.790 1.00 0.00 H new ATOM 133 N ALA A 11 -2.500 2.617 -6.276 1.00 0.00 N ATOM 134 CA ALA A 11 -3.471 3.638 -5.889 1.00 0.00 C ATOM 135 C ALA A 11 -4.828 3.383 -6.529 1.00 0.00 C ATOM 136 O ALA A 11 -5.869 3.718 -5.965 1.00 0.00 O ATOM 137 CB ALA A 11 -2.960 5.021 -6.267 1.00 0.00 C ATOM 0 H ALA A 11 -1.579 2.987 -6.512 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.597 3.589 -4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.693 5.772 -5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.018 5.213 -5.754 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.803 5.069 -7.345 1.00 0.00 H new ATOM 143 N SER A 12 -4.801 2.783 -7.709 1.00 0.00 N ATOM 144 CA SER A 12 -6.022 2.468 -8.438 1.00 0.00 C ATOM 145 C SER A 12 -7.003 1.711 -7.547 1.00 0.00 C ATOM 146 O SER A 12 -8.218 1.883 -7.654 1.00 0.00 O ATOM 147 CB SER A 12 -5.700 1.639 -9.682 1.00 0.00 C ATOM 148 OG SER A 12 -4.587 2.174 -10.378 1.00 0.00 O ATOM 0 H SER A 12 -3.943 2.503 -8.185 1.00 0.00 H new ATOM 0 HA SER A 12 -6.485 3.405 -8.747 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.491 0.609 -9.392 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.568 1.615 -10.341 1.00 0.00 H new ATOM 0 HG SER A 12 -3.769 1.719 -10.087 1.00 0.00 H new ATOM 154 N ALA A 13 -6.464 0.873 -6.666 1.00 0.00 N ATOM 155 CA ALA A 13 -7.280 0.090 -5.755 1.00 0.00 C ATOM 156 C ALA A 13 -7.539 0.850 -4.457 1.00 0.00 C ATOM 157 O ALA A 13 -8.589 0.693 -3.834 1.00 0.00 O ATOM 158 CB ALA A 13 -6.612 -1.246 -5.463 1.00 0.00 C ATOM 0 H ALA A 13 -5.460 0.721 -6.567 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.241 -0.094 -6.235 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.235 -1.822 -4.779 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.485 -1.800 -6.393 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.637 -1.073 -5.008 1.00 0.00 H new ATOM 164 N ILE A 14 -6.576 1.675 -4.056 1.00 0.00 N ATOM 165 CA ILE A 14 -6.702 2.460 -2.834 1.00 0.00 C ATOM 166 C ILE A 14 -7.676 3.621 -3.030 1.00 0.00 C ATOM 167 O ILE A 14 -8.739 3.664 -2.411 1.00 0.00 O ATOM 168 CB ILE A 14 -5.334 3.014 -2.374 1.00 0.00 C ATOM 169 CG1 ILE A 14 -4.404 1.872 -1.957 1.00 0.00 C ATOM 170 CG2 ILE A 14 -5.508 3.997 -1.224 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.734 1.177 -3.124 1.00 0.00 C ATOM 0 H ILE A 14 -5.701 1.817 -4.560 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.087 1.792 -2.063 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.883 3.542 -3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.637 2.265 -1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.976 1.139 -1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.532 4.374 -0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.133 4.829 -1.548 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -5.983 3.492 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.091 0.380 -2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.494 0.753 -3.780 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.134 1.897 -3.681 1.00 0.00 H new ATOM 183 N LEU A 15 -7.300 4.561 -3.890 1.00 0.00 N ATOM 184 CA LEU A 15 -8.134 5.726 -4.163 1.00 0.00 C ATOM 185 C LEU A 15 -9.442 5.323 -4.837 1.00 0.00 C ATOM 186 O LEU A 15 -10.502 5.331 -4.212 1.00 0.00 O ATOM 187 CB LEU A 15 -7.379 6.724 -5.043 1.00 0.00 C ATOM 188 CG LEU A 15 -6.173 7.390 -4.379 1.00 0.00 C ATOM 189 CD1 LEU A 15 -5.354 8.157 -5.405 1.00 0.00 C ATOM 190 CD2 LEU A 15 -6.625 8.313 -3.257 1.00 0.00 C ATOM 0 H LEU A 15 -6.423 4.539 -4.410 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.373 6.198 -3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.041 6.209 -5.942 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.073 7.501 -5.363 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.542 6.611 -3.951 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.500 8.624 -4.914 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.999 7.471 -6.174 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.974 8.927 -5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.754 8.778 -2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.278 9.086 -3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.168 7.736 -2.508 1.00 0.00 H new ATOM 202 N SER A 16 -9.360 4.973 -6.118 1.00 0.00 N ATOM 203 CA SER A 16 -10.539 4.570 -6.879 1.00 0.00 C ATOM 204 C SER A 16 -11.282 3.434 -6.182 1.00 0.00 C ATOM 205 O SER A 16 -12.383 3.624 -5.666 1.00 0.00 O ATOM 206 CB SER A 16 -10.136 4.141 -8.292 1.00 0.00 C ATOM 207 OG SER A 16 -11.074 4.599 -9.250 1.00 0.00 O ATOM 0 H SER A 16 -8.490 4.960 -6.650 1.00 0.00 H new ATOM 0 HA SER A 16 -11.208 5.428 -6.942 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.148 4.536 -8.528 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.064 3.054 -8.339 1.00 0.00 H new ATOM 0 HG SER A 16 -10.794 4.314 -10.145 1.00 0.00 H new ATOM 213 N GLY A 17 -10.672 2.253 -6.170 1.00 0.00 N ATOM 214 CA GLY A 17 -11.292 1.106 -5.533 1.00 0.00 C ATOM 215 C GLY A 17 -11.734 0.054 -6.532 1.00 0.00 C ATOM 216 O GLY A 17 -12.651 -0.721 -6.261 1.00 0.00 O ATOM 0 H GLY A 17 -9.760 2.070 -6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.588 0.661 -4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.154 1.438 -4.955 1.00 0.00 H new ATOM 220 N ALA A 18 -11.081 0.026 -7.689 1.00 0.00 N ATOM 221 CA ALA A 18 -11.412 -0.939 -8.729 1.00 0.00 C ATOM 222 C ALA A 18 -11.193 -2.363 -8.242 1.00 0.00 C ATOM 223 O ALA A 18 -12.140 -3.075 -7.908 1.00 0.00 O ATOM 224 CB ALA A 18 -10.587 -0.671 -9.979 1.00 0.00 C ATOM 0 H ALA A 18 -10.320 0.661 -7.929 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.468 -0.826 -8.975 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.844 -1.399 -10.748 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.798 0.334 -10.346 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.527 -0.755 -9.740 1.00 0.00 H new ATOM 230 N LYS A 19 -9.935 -2.766 -8.206 1.00 0.00 N ATOM 231 CA LYS A 19 -9.566 -4.103 -7.761 1.00 0.00 C ATOM 232 C LYS A 19 -8.049 -4.238 -7.647 1.00 0.00 C ATOM 233 O LYS A 19 -7.303 -3.489 -8.277 1.00 0.00 O ATOM 234 CB LYS A 19 -10.113 -5.157 -8.726 1.00 0.00 C ATOM 235 CG LYS A 19 -9.925 -4.797 -10.191 1.00 0.00 C ATOM 236 CD LYS A 19 -11.255 -4.715 -10.924 1.00 0.00 C ATOM 237 CE LYS A 19 -11.075 -4.227 -12.352 1.00 0.00 C ATOM 238 NZ LYS A 19 -12.176 -4.690 -13.241 1.00 0.00 N ATOM 0 H LYS A 19 -9.145 -2.183 -8.481 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.003 -4.264 -6.776 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.620 -6.109 -8.528 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.175 -5.301 -8.529 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.408 -3.841 -10.267 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.290 -5.542 -10.671 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.729 -5.697 -10.931 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.925 -4.041 -10.390 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.035 -3.138 -12.361 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.121 -4.584 -12.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.016 -4.336 -14.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.198 -5.730 -13.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.084 -4.328 -12.886 1.00 0.00 H new ATOM 252 N PRO A 20 -7.572 -5.200 -6.839 1.00 0.00 N ATOM 253 CA PRO A 20 -6.136 -5.429 -6.646 1.00 0.00 C ATOM 254 C PRO A 20 -5.443 -5.859 -7.934 1.00 0.00 C ATOM 255 O PRO A 20 -6.011 -5.754 -9.021 1.00 0.00 O ATOM 256 CB PRO A 20 -6.082 -6.556 -5.608 1.00 0.00 C ATOM 257 CG PRO A 20 -7.414 -7.219 -5.688 1.00 0.00 C ATOM 258 CD PRO A 20 -8.391 -6.138 -6.052 1.00 0.00 C ATOM 0 HA PRO A 20 -5.621 -4.522 -6.331 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.278 -7.258 -5.829 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.896 -6.163 -4.608 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.412 -8.011 -6.437 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.678 -7.680 -4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.227 -6.529 -6.632 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.813 -5.661 -5.167 1.00 0.00 H new ATOM 266 N SER A 21 -4.212 -6.343 -7.804 1.00 0.00 N ATOM 267 CA SER A 21 -3.441 -6.789 -8.958 1.00 0.00 C ATOM 268 C SER A 21 -2.121 -7.416 -8.519 1.00 0.00 C ATOM 269 O SER A 21 -1.509 -6.980 -7.544 1.00 0.00 O ATOM 270 CB SER A 21 -3.173 -5.618 -9.904 1.00 0.00 C ATOM 271 OG SER A 21 -3.254 -6.027 -11.259 1.00 0.00 O ATOM 0 H SER A 21 -3.727 -6.436 -6.911 1.00 0.00 H new ATOM 0 HA SER A 21 -4.025 -7.544 -9.484 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.895 -4.823 -9.717 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.185 -5.204 -9.704 1.00 0.00 H new ATOM 0 HG SER A 21 -3.080 -5.260 -11.843 1.00 0.00 H new ATOM 277 N GLY A 22 -1.690 -8.441 -9.246 1.00 0.00 N ATOM 278 CA GLY A 22 -0.446 -9.111 -8.917 1.00 0.00 C ATOM 279 C GLY A 22 0.747 -8.176 -8.956 1.00 0.00 C ATOM 280 O GLY A 22 1.745 -8.404 -8.271 1.00 0.00 O ATOM 0 H GLY A 22 -2.180 -8.820 -10.057 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.526 -9.551 -7.923 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.283 -9.931 -9.616 1.00 0.00 H new ATOM 284 N GLU A 23 0.648 -7.123 -9.761 1.00 0.00 N ATOM 285 CA GLU A 23 1.717 -6.157 -9.892 1.00 0.00 C ATOM 286 C GLU A 23 2.025 -5.505 -8.550 1.00 0.00 C ATOM 287 O GLU A 23 3.160 -5.539 -8.076 1.00 0.00 O ATOM 288 CB GLU A 23 1.313 -5.095 -10.909 1.00 0.00 C ATOM 289 CG GLU A 23 2.493 -4.435 -11.580 1.00 0.00 C ATOM 290 CD GLU A 23 2.482 -2.925 -11.446 1.00 0.00 C ATOM 291 OE1 GLU A 23 1.436 -2.311 -11.743 1.00 0.00 O ATOM 292 OE2 GLU A 23 3.519 -2.357 -11.044 1.00 0.00 O ATOM 0 H GLU A 23 -0.171 -6.922 -10.334 1.00 0.00 H new ATOM 0 HA GLU A 23 2.616 -6.669 -10.234 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.680 -5.552 -11.669 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.714 -4.333 -10.410 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.415 -4.826 -11.149 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.498 -4.700 -12.637 1.00 0.00 H new ATOM 299 N CYS A 24 1.002 -4.910 -7.944 1.00 0.00 N ATOM 300 CA CYS A 24 1.155 -4.246 -6.657 1.00 0.00 C ATOM 301 C CYS A 24 1.738 -5.194 -5.614 1.00 0.00 C ATOM 302 O CYS A 24 2.374 -4.762 -4.653 1.00 0.00 O ATOM 303 CB CYS A 24 -0.190 -3.700 -6.173 1.00 0.00 C ATOM 304 SG CYS A 24 -0.108 -2.833 -4.571 1.00 0.00 S ATOM 0 H CYS A 24 0.057 -4.875 -8.326 1.00 0.00 H new ATOM 0 HA CYS A 24 1.848 -3.416 -6.791 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.584 -3.016 -6.925 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.897 -4.526 -6.092 1.00 0.00 H new ATOM 309 N CYS A 25 1.515 -6.486 -5.813 1.00 0.00 N ATOM 310 CA CYS A 25 2.015 -7.501 -4.893 1.00 0.00 C ATOM 311 C CYS A 25 3.539 -7.540 -4.904 1.00 0.00 C ATOM 312 O CYS A 25 4.178 -7.539 -3.851 1.00 0.00 O ATOM 313 CB CYS A 25 1.452 -8.875 -5.265 1.00 0.00 C ATOM 314 SG CYS A 25 0.240 -9.529 -4.073 1.00 0.00 S ATOM 0 H CYS A 25 0.990 -6.857 -6.605 1.00 0.00 H new ATOM 0 HA CYS A 25 1.685 -7.242 -3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.982 -8.810 -6.246 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.277 -9.582 -5.353 1.00 0.00 H new ATOM 319 N GLY A 26 4.115 -7.579 -6.100 1.00 0.00 N ATOM 320 CA GLY A 26 5.560 -7.623 -6.227 1.00 0.00 C ATOM 321 C GLY A 26 6.206 -6.265 -6.038 1.00 0.00 C ATOM 322 O GLY A 26 7.376 -6.175 -5.665 1.00 0.00 O ATOM 0 H GLY A 26 3.607 -7.581 -6.985 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.964 -8.318 -5.491 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.822 -8.012 -7.211 1.00 0.00 H new ATOM 326 N ASN A 27 5.448 -5.204 -6.300 1.00 0.00 N ATOM 327 CA ASN A 27 5.958 -3.852 -6.160 1.00 0.00 C ATOM 328 C ASN A 27 6.291 -3.545 -4.714 1.00 0.00 C ATOM 329 O ASN A 27 7.444 -3.289 -4.367 1.00 0.00 O ATOM 330 CB ASN A 27 4.942 -2.840 -6.692 1.00 0.00 C ATOM 331 CG ASN A 27 4.784 -2.916 -8.198 1.00 0.00 C ATOM 332 OD1 ASN A 27 3.701 -3.208 -8.706 1.00 0.00 O ATOM 333 ND2 ASN A 27 5.865 -2.652 -8.920 1.00 0.00 N ATOM 0 H ASN A 27 4.478 -5.259 -6.610 1.00 0.00 H new ATOM 0 HA ASN A 27 6.873 -3.775 -6.747 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.976 -3.016 -6.219 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.255 -1.834 -6.413 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.819 -2.687 -9.938 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.742 -2.414 -8.457 1.00 0.00 H new ATOM 340 N LEU A 28 5.272 -3.575 -3.875 1.00 0.00 N ATOM 341 CA LEU A 28 5.446 -3.304 -2.456 1.00 0.00 C ATOM 342 C LEU A 28 6.509 -4.222 -1.861 1.00 0.00 C ATOM 343 O LEU A 28 7.136 -3.894 -0.853 1.00 0.00 O ATOM 344 CB LEU A 28 4.123 -3.460 -1.703 1.00 0.00 C ATOM 345 CG LEU A 28 3.407 -4.792 -1.916 1.00 0.00 C ATOM 346 CD1 LEU A 28 3.771 -5.773 -0.813 1.00 0.00 C ATOM 347 CD2 LEU A 28 1.901 -4.585 -1.970 1.00 0.00 C ATOM 0 H LEU A 28 4.312 -3.785 -4.150 1.00 0.00 H new ATOM 0 HA LEU A 28 5.779 -2.272 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.313 -3.334 -0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.454 -2.654 -2.005 1.00 0.00 H new ATOM 0 HG LEU A 28 3.731 -5.209 -2.869 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.252 -6.717 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.847 -5.944 -0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.475 -5.362 0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.407 -5.545 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.560 -4.146 -1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.655 -3.916 -2.794 1.00 0.00 H new ATOM 359 N ARG A 29 6.706 -5.373 -2.496 1.00 0.00 N ATOM 360 CA ARG A 29 7.686 -6.340 -2.044 1.00 0.00 C ATOM 361 C ARG A 29 9.090 -5.782 -2.140 1.00 0.00 C ATOM 362 O ARG A 29 9.845 -5.795 -1.169 1.00 0.00 O ATOM 363 CB ARG A 29 7.578 -7.628 -2.866 1.00 0.00 C ATOM 364 CG ARG A 29 6.874 -8.766 -2.147 1.00 0.00 C ATOM 365 CD ARG A 29 5.627 -8.292 -1.422 1.00 0.00 C ATOM 366 NE ARG A 29 5.825 -8.240 0.024 1.00 0.00 N ATOM 367 CZ ARG A 29 6.029 -9.314 0.783 1.00 0.00 C ATOM 368 NH1 ARG A 29 6.059 -10.524 0.238 1.00 0.00 N ATOM 369 NH2 ARG A 29 6.202 -9.178 2.091 1.00 0.00 N ATOM 0 H ARG A 29 6.193 -5.655 -3.331 1.00 0.00 H new ATOM 0 HA ARG A 29 7.479 -6.564 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.044 -7.412 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.580 -7.953 -3.145 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.604 -9.538 -2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.558 -9.222 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.349 -7.303 -1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.797 -8.961 -1.651 1.00 0.00 H new ATOM 0 HE ARG A 29 5.806 -7.327 0.479 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.925 -10.634 -0.767 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.216 -11.344 0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.179 -8.251 2.515 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.358 -10.001 2.673 1.00 0.00 H new ATOM 383 N ALA A 30 9.430 -5.284 -3.315 1.00 0.00 N ATOM 384 CA ALA A 30 10.745 -4.707 -3.538 1.00 0.00 C ATOM 385 C ALA A 30 11.080 -3.704 -2.441 1.00 0.00 C ATOM 386 O ALA A 30 12.248 -3.454 -2.143 1.00 0.00 O ATOM 387 CB ALA A 30 10.809 -4.046 -4.908 1.00 0.00 C ATOM 0 H ALA A 30 8.816 -5.267 -4.129 1.00 0.00 H new ATOM 0 HA ALA A 30 11.485 -5.507 -3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.800 -3.619 -5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.612 -4.790 -5.680 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.060 -3.256 -4.966 1.00 0.00 H new ATOM 393 N GLN A 31 10.038 -3.143 -1.838 1.00 0.00 N ATOM 394 CA GLN A 31 10.201 -2.175 -0.762 1.00 0.00 C ATOM 395 C GLN A 31 10.456 -2.876 0.566 1.00 0.00 C ATOM 396 O GLN A 31 11.565 -2.839 1.098 1.00 0.00 O ATOM 397 CB GLN A 31 8.969 -1.271 -0.663 1.00 0.00 C ATOM 398 CG GLN A 31 8.347 -0.940 -2.009 1.00 0.00 C ATOM 399 CD GLN A 31 8.040 0.535 -2.164 1.00 0.00 C ATOM 400 OE1 GLN A 31 6.970 1.003 -1.775 1.00 0.00 O ATOM 401 NE2 GLN A 31 8.981 1.276 -2.734 1.00 0.00 N ATOM 0 H GLN A 31 9.067 -3.344 -2.078 1.00 0.00 H new ATOM 0 HA GLN A 31 11.068 -1.556 -0.991 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.221 -1.757 -0.037 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.249 -0.343 -0.164 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.024 -1.251 -2.804 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.428 -1.513 -2.131 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.853 0.845 -3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.833 2.277 -2.865 1.00 0.00 H new ATOM 410 N GLN A 32 9.414 -3.513 1.102 1.00 0.00 N ATOM 411 CA GLN A 32 9.512 -4.222 2.372 1.00 0.00 C ATOM 412 C GLN A 32 10.174 -3.363 3.449 1.00 0.00 C ATOM 413 O GLN A 32 10.655 -3.876 4.460 1.00 0.00 O ATOM 414 CB GLN A 32 10.286 -5.519 2.183 1.00 0.00 C ATOM 415 CG GLN A 32 9.637 -6.713 2.861 1.00 0.00 C ATOM 416 CD GLN A 32 9.216 -7.785 1.875 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.403 -7.401 0.899 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 9.617 -8.943 1.990 1.00 0.00 N flip ATOM 0 H GLN A 32 8.490 -3.551 0.672 1.00 0.00 H new ATOM 0 HA GLN A 32 8.500 -4.449 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.382 -5.724 1.117 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.295 -5.392 2.575 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.334 -7.141 3.581 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.765 -6.378 3.422 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.242 -9.193 2.757 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.325 -9.653 1.318 1.00 0.00 H new ATOM 427 N GLY A 33 10.188 -2.054 3.227 1.00 0.00 N ATOM 428 CA GLY A 33 10.781 -1.138 4.182 1.00 0.00 C ATOM 429 C GLY A 33 9.947 0.115 4.349 1.00 0.00 C ATOM 430 O GLY A 33 9.154 0.222 5.284 1.00 0.00 O ATOM 0 H GLY A 33 9.796 -1.609 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.887 -1.636 5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.784 -0.866 3.851 1.00 0.00 H new ATOM 434 N CYS A 34 10.116 1.060 3.430 1.00 0.00 N ATOM 435 CA CYS A 34 9.363 2.302 3.468 1.00 0.00 C ATOM 436 C CYS A 34 7.875 2.018 3.363 1.00 0.00 C ATOM 437 O CYS A 34 7.047 2.711 3.951 1.00 0.00 O ATOM 438 CB CYS A 34 9.798 3.218 2.337 1.00 0.00 C ATOM 439 SG CYS A 34 9.525 4.993 2.647 1.00 0.00 S ATOM 0 H CYS A 34 10.769 0.986 2.650 1.00 0.00 H new ATOM 0 HA CYS A 34 9.561 2.798 4.418 1.00 0.00 H new ATOM 0 HB2 CYS A 34 10.858 3.056 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.262 2.935 1.431 1.00 0.00 H new ATOM 0 HG CYS A 34 8.419 5.368 2.076 1.00 0.00 H new ATOM 444 N PHE A 35 7.555 0.980 2.607 1.00 0.00 N ATOM 445 CA PHE A 35 6.175 0.558 2.401 1.00 0.00 C ATOM 446 C PHE A 35 5.488 0.298 3.734 1.00 0.00 C ATOM 447 O PHE A 35 4.359 0.731 3.966 1.00 0.00 O ATOM 448 CB PHE A 35 6.163 -0.696 1.514 1.00 0.00 C ATOM 449 CG PHE A 35 5.328 -1.840 2.025 1.00 0.00 C ATOM 450 CD1 PHE A 35 5.841 -2.717 2.967 1.00 0.00 C ATOM 451 CD2 PHE A 35 4.041 -2.045 1.554 1.00 0.00 C ATOM 452 CE1 PHE A 35 5.086 -3.776 3.432 1.00 0.00 C ATOM 453 CE2 PHE A 35 3.281 -3.102 2.016 1.00 0.00 C ATOM 454 CZ PHE A 35 3.804 -3.969 2.956 1.00 0.00 C ATOM 0 H PHE A 35 8.242 0.406 2.119 1.00 0.00 H new ATOM 0 HA PHE A 35 5.620 1.352 1.901 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.800 -0.417 0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.189 -1.043 1.391 1.00 0.00 H new ATOM 0 HD1 PHE A 35 6.843 -2.571 3.342 1.00 0.00 H new ATOM 0 HD2 PHE A 35 3.628 -1.371 0.818 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.498 -4.452 4.167 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.279 -3.251 1.643 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.211 -4.796 3.318 1.00 0.00 H new ATOM 464 N CYS A 36 6.187 -0.409 4.599 1.00 0.00 N ATOM 465 CA CYS A 36 5.669 -0.739 5.922 1.00 0.00 C ATOM 466 C CYS A 36 5.467 0.522 6.759 1.00 0.00 C ATOM 467 O CYS A 36 4.370 0.783 7.252 1.00 0.00 O ATOM 468 CB CYS A 36 6.619 -1.697 6.642 1.00 0.00 C ATOM 469 SG CYS A 36 5.828 -2.681 7.956 1.00 0.00 S ATOM 0 H CYS A 36 7.122 -0.771 4.412 1.00 0.00 H new ATOM 0 HA CYS A 36 4.703 -1.226 5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.058 -2.375 5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.437 -1.122 7.076 1.00 0.00 H new ATOM 474 N GLN A 37 6.535 1.298 6.921 1.00 0.00 N ATOM 475 CA GLN A 37 6.479 2.524 7.700 1.00 0.00 C ATOM 476 C GLN A 37 5.579 3.560 7.037 1.00 0.00 C ATOM 477 O GLN A 37 5.060 4.459 7.698 1.00 0.00 O ATOM 478 CB GLN A 37 7.883 3.101 7.904 1.00 0.00 C ATOM 479 CG GLN A 37 8.662 3.301 6.614 1.00 0.00 C ATOM 480 CD GLN A 37 10.005 3.970 6.847 1.00 0.00 C ATOM 481 OE1 GLN A 37 10.702 4.301 5.764 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 10.412 4.187 7.988 1.00 0.00 N flip ATOM 0 H GLN A 37 7.451 1.096 6.520 1.00 0.00 H new ATOM 0 HA GLN A 37 6.055 2.276 8.673 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.800 4.058 8.419 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.447 2.435 8.558 1.00 0.00 H new ATOM 0 HG2 GLN A 37 8.819 2.335 6.134 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.072 3.907 5.926 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.845 3.917 8.792 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.316 4.637 8.130 1.00 0.00 H new ATOM 491 N TYR A 38 5.394 3.424 5.729 1.00 0.00 N ATOM 492 CA TYR A 38 4.549 4.346 4.977 1.00 0.00 C ATOM 493 C TYR A 38 3.126 4.355 5.531 1.00 0.00 C ATOM 494 O TYR A 38 2.356 5.280 5.275 1.00 0.00 O ATOM 495 CB TYR A 38 4.529 3.960 3.494 1.00 0.00 C ATOM 496 CG TYR A 38 5.436 4.804 2.622 1.00 0.00 C ATOM 497 CD1 TYR A 38 5.585 6.167 2.848 1.00 0.00 C ATOM 498 CD2 TYR A 38 6.142 4.234 1.570 1.00 0.00 C ATOM 499 CE1 TYR A 38 6.410 6.937 2.051 1.00 0.00 C ATOM 500 CE2 TYR A 38 6.970 4.998 0.769 1.00 0.00 C ATOM 501 CZ TYR A 38 7.100 6.348 1.014 1.00 0.00 C ATOM 502 OH TYR A 38 7.922 7.112 0.218 1.00 0.00 O ATOM 0 H TYR A 38 5.817 2.685 5.167 1.00 0.00 H new ATOM 0 HA TYR A 38 4.967 5.348 5.079 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.821 2.914 3.398 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.508 4.041 3.122 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.047 6.632 3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.042 3.176 1.375 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.514 7.995 2.240 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.512 4.539 -0.045 1.00 0.00 H new ATOM 0 HH TYR A 38 8.335 6.544 -0.466 1.00 0.00 H new ATOM 512 N ALA A 39 2.781 3.314 6.289 1.00 0.00 N ATOM 513 CA ALA A 39 1.451 3.196 6.875 1.00 0.00 C ATOM 514 C ALA A 39 1.047 4.456 7.637 1.00 0.00 C ATOM 515 O ALA A 39 -0.140 4.714 7.839 1.00 0.00 O ATOM 516 CB ALA A 39 1.390 1.987 7.793 1.00 0.00 C ATOM 0 H ALA A 39 3.408 2.540 6.510 1.00 0.00 H new ATOM 0 HA ALA A 39 0.742 3.067 6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.392 1.908 8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.610 1.085 7.222 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.124 2.099 8.591 1.00 0.00 H new ATOM 522 N LYS A 40 2.035 5.231 8.066 1.00 0.00 N ATOM 523 CA LYS A 40 1.774 6.457 8.814 1.00 0.00 C ATOM 524 C LYS A 40 1.811 7.683 7.908 1.00 0.00 C ATOM 525 O LYS A 40 1.208 8.711 8.215 1.00 0.00 O ATOM 526 CB LYS A 40 2.793 6.614 9.944 1.00 0.00 C ATOM 527 CG LYS A 40 2.248 7.354 11.156 1.00 0.00 C ATOM 528 CD LYS A 40 2.014 6.413 12.327 1.00 0.00 C ATOM 529 CE LYS A 40 3.320 6.027 13.001 1.00 0.00 C ATOM 530 NZ LYS A 40 3.092 5.337 14.300 1.00 0.00 N ATOM 0 H LYS A 40 3.024 5.034 7.910 1.00 0.00 H new ATOM 0 HA LYS A 40 0.773 6.380 9.238 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.134 5.626 10.255 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.665 7.147 9.565 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.948 8.136 11.451 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.312 7.847 10.892 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.356 6.891 13.053 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.505 5.515 11.977 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.891 5.376 12.339 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.922 6.921 13.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.007 5.090 14.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.569 5.967 14.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.540 4.470 14.140 1.00 0.00 H new ATOM 544 N ASP A 41 2.523 7.568 6.794 1.00 0.00 N ATOM 545 CA ASP A 41 2.643 8.668 5.843 1.00 0.00 C ATOM 546 C ASP A 41 1.267 9.122 5.351 1.00 0.00 C ATOM 547 O ASP A 41 0.605 8.410 4.596 1.00 0.00 O ATOM 548 CB ASP A 41 3.508 8.242 4.656 1.00 0.00 C ATOM 549 CG ASP A 41 3.653 9.338 3.617 1.00 0.00 C ATOM 550 OD1 ASP A 41 2.740 9.483 2.776 1.00 0.00 O ATOM 551 OD2 ASP A 41 4.678 10.050 3.644 1.00 0.00 O ATOM 0 H ASP A 41 3.027 6.723 6.526 1.00 0.00 H new ATOM 0 HA ASP A 41 3.117 9.507 6.352 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.496 7.954 5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.069 7.360 4.190 1.00 0.00 H new ATOM 556 N PRO A 42 0.815 10.318 5.774 1.00 0.00 N ATOM 557 CA PRO A 42 -0.482 10.859 5.378 1.00 0.00 C ATOM 558 C PRO A 42 -0.416 11.671 4.085 1.00 0.00 C ATOM 559 O PRO A 42 -1.446 12.042 3.523 1.00 0.00 O ATOM 560 CB PRO A 42 -0.827 11.762 6.556 1.00 0.00 C ATOM 561 CG PRO A 42 0.491 12.286 7.026 1.00 0.00 C ATOM 562 CD PRO A 42 1.527 11.240 6.680 1.00 0.00 C ATOM 0 HA PRO A 42 -1.213 10.077 5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.491 12.572 6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.338 11.208 7.344 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.724 13.235 6.543 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.472 12.471 8.100 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.396 11.684 6.195 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.887 10.725 7.571 1.00 0.00 H new ATOM 570 N THR A 43 0.801 11.950 3.620 1.00 0.00 N ATOM 571 CA THR A 43 0.995 12.725 2.396 1.00 0.00 C ATOM 572 C THR A 43 0.183 12.150 1.238 1.00 0.00 C ATOM 573 O THR A 43 -0.203 12.874 0.320 1.00 0.00 O ATOM 574 CB THR A 43 2.479 12.772 2.021 1.00 0.00 C ATOM 575 OG1 THR A 43 3.245 11.938 2.876 1.00 0.00 O ATOM 576 CG2 THR A 43 3.069 14.165 2.088 1.00 0.00 C ATOM 0 H THR A 43 1.666 11.652 4.071 1.00 0.00 H new ATOM 0 HA THR A 43 0.643 13.739 2.588 1.00 0.00 H new ATOM 0 HB THR A 43 2.525 12.423 0.989 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.429 11.088 2.425 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.122 14.128 1.811 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.535 14.820 1.399 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.974 14.552 3.103 1.00 0.00 H new ATOM 584 N TYR A 44 -0.074 10.847 1.285 1.00 0.00 N ATOM 585 CA TYR A 44 -0.840 10.184 0.236 1.00 0.00 C ATOM 586 C TYR A 44 -2.290 10.659 0.238 1.00 0.00 C ATOM 587 O TYR A 44 -2.780 11.190 -0.758 1.00 0.00 O ATOM 588 CB TYR A 44 -0.785 8.666 0.414 1.00 0.00 C ATOM 589 CG TYR A 44 0.612 8.095 0.321 1.00 0.00 C ATOM 590 CD1 TYR A 44 1.498 8.532 -0.656 1.00 0.00 C ATOM 591 CD2 TYR A 44 1.045 7.119 1.210 1.00 0.00 C ATOM 592 CE1 TYR A 44 2.776 8.012 -0.745 1.00 0.00 C ATOM 593 CE2 TYR A 44 2.321 6.595 1.128 1.00 0.00 C ATOM 594 CZ TYR A 44 3.182 7.044 0.149 1.00 0.00 C ATOM 595 OH TYR A 44 4.453 6.524 0.064 1.00 0.00 O ATOM 0 H TYR A 44 0.236 10.231 2.036 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.394 10.444 -0.724 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.210 8.407 1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.411 8.197 -0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.183 9.290 -1.358 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.373 6.764 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.453 8.362 -1.511 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.642 5.837 1.827 1.00 0.00 H new ATOM 0 HH TYR A 44 4.771 6.290 0.961 1.00 0.00 H new ATOM 605 N GLY A 45 -2.971 10.467 1.364 1.00 0.00 N ATOM 606 CA GLY A 45 -4.357 10.885 1.473 1.00 0.00 C ATOM 607 C GLY A 45 -5.299 9.725 1.731 1.00 0.00 C ATOM 608 O GLY A 45 -5.941 9.222 0.809 1.00 0.00 O ATOM 0 H GLY A 45 -2.588 10.030 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.451 11.611 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.653 11.391 0.554 1.00 0.00 H new ATOM 612 N GLN A 46 -5.383 9.301 2.988 1.00 0.00 N ATOM 613 CA GLN A 46 -6.254 8.196 3.368 1.00 0.00 C ATOM 614 C GLN A 46 -5.900 6.934 2.591 1.00 0.00 C ATOM 615 O GLN A 46 -6.723 6.033 2.431 1.00 0.00 O ATOM 616 CB GLN A 46 -7.703 8.577 3.107 1.00 0.00 C ATOM 617 CG GLN A 46 -8.705 7.777 3.924 1.00 0.00 C ATOM 618 CD GLN A 46 -9.844 7.237 3.082 1.00 0.00 C ATOM 619 OE1 GLN A 46 -11.014 7.366 3.443 1.00 0.00 O ATOM 620 NE2 GLN A 46 -9.508 6.626 1.952 1.00 0.00 N ATOM 0 H GLN A 46 -4.857 9.707 3.762 1.00 0.00 H new ATOM 0 HA GLN A 46 -6.116 7.993 4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -7.835 9.637 3.324 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -7.920 8.439 2.048 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -8.192 6.947 4.410 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -9.110 8.408 4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -8.526 6.541 1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -10.232 6.242 1.345 1.00 0.00 H new ATOM 629 N TYR A 47 -4.669 6.889 2.105 1.00 0.00 N ATOM 630 CA TYR A 47 -4.185 5.756 1.333 1.00 0.00 C ATOM 631 C TYR A 47 -4.113 4.500 2.195 1.00 0.00 C ATOM 632 O TYR A 47 -4.678 3.462 1.851 1.00 0.00 O ATOM 633 CB TYR A 47 -2.809 6.070 0.774 1.00 0.00 C ATOM 634 CG TYR A 47 -2.474 5.317 -0.487 1.00 0.00 C ATOM 635 CD1 TYR A 47 -2.864 5.807 -1.724 1.00 0.00 C ATOM 636 CD2 TYR A 47 -1.764 4.126 -0.443 1.00 0.00 C ATOM 637 CE1 TYR A 47 -2.558 5.128 -2.888 1.00 0.00 C ATOM 638 CE2 TYR A 47 -1.452 3.441 -1.601 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.851 3.945 -2.821 1.00 0.00 C ATOM 640 OH TYR A 47 -1.541 3.266 -3.976 1.00 0.00 O ATOM 0 H TYR A 47 -3.982 7.632 2.234 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.882 5.573 0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.745 7.140 0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.059 5.841 1.532 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.416 6.734 -1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.451 3.729 0.511 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.870 5.521 -3.844 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.898 2.515 -1.551 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.701 2.776 -3.852 1.00 0.00 H new ATOM 650 N ILE A 48 -3.403 4.605 3.313 1.00 0.00 N ATOM 651 CA ILE A 48 -3.238 3.486 4.227 1.00 0.00 C ATOM 652 C ILE A 48 -4.534 3.171 4.968 1.00 0.00 C ATOM 653 O ILE A 48 -4.846 2.007 5.218 1.00 0.00 O ATOM 654 CB ILE A 48 -2.124 3.767 5.254 1.00 0.00 C ATOM 655 CG1 ILE A 48 -0.835 4.174 4.535 1.00 0.00 C ATOM 656 CG2 ILE A 48 -1.888 2.548 6.137 1.00 0.00 C ATOM 657 CD1 ILE A 48 -0.177 3.039 3.777 1.00 0.00 C ATOM 0 H ILE A 48 -2.931 5.460 3.607 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.960 2.624 3.621 1.00 0.00 H new ATOM 0 HB ILE A 48 -2.439 4.591 5.894 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.057 4.983 3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.130 4.568 5.267 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.098 2.767 6.855 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.806 2.302 6.671 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.591 1.702 5.517 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.730 3.402 3.293 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.077 2.238 4.471 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.864 2.660 3.021 1.00 0.00 H new ATOM 669 N ARG A 49 -5.285 4.210 5.324 1.00 0.00 N ATOM 670 CA ARG A 49 -6.544 4.028 6.043 1.00 0.00 C ATOM 671 C ARG A 49 -7.689 3.656 5.108 1.00 0.00 C ATOM 672 O ARG A 49 -8.858 3.890 5.417 1.00 0.00 O ATOM 673 CB ARG A 49 -6.900 5.289 6.833 1.00 0.00 C ATOM 674 CG ARG A 49 -5.734 5.865 7.620 1.00 0.00 C ATOM 675 CD ARG A 49 -5.902 7.359 7.851 1.00 0.00 C ATOM 676 NE ARG A 49 -5.607 7.736 9.232 1.00 0.00 N ATOM 677 CZ ARG A 49 -5.741 8.972 9.707 1.00 0.00 C ATOM 678 NH1 ARG A 49 -6.163 9.952 8.917 1.00 0.00 N ATOM 679 NH2 ARG A 49 -5.451 9.230 10.975 1.00 0.00 N ATOM 0 H ARG A 49 -5.046 5.182 5.128 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.400 3.199 6.736 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.271 6.047 6.143 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -7.713 5.059 7.521 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.653 5.354 8.579 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.804 5.681 7.082 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.243 7.906 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.923 7.651 7.606 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.279 7.010 9.869 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.386 9.760 7.941 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.264 10.897 9.287 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.125 8.481 11.586 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.554 10.177 11.339 1.00 0.00 H new ATOM 693 N SER A 50 -7.349 3.065 3.977 1.00 0.00 N ATOM 694 CA SER A 50 -8.341 2.642 3.003 1.00 0.00 C ATOM 695 C SER A 50 -8.955 1.304 3.406 1.00 0.00 C ATOM 696 O SER A 50 -8.333 0.521 4.124 1.00 0.00 O ATOM 697 CB SER A 50 -7.712 2.536 1.625 1.00 0.00 C ATOM 698 OG SER A 50 -8.651 2.841 0.608 1.00 0.00 O ATOM 0 H SER A 50 -6.386 2.865 3.708 1.00 0.00 H new ATOM 0 HA SER A 50 -9.134 3.390 2.972 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.864 3.217 1.556 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.325 1.528 1.476 1.00 0.00 H new ATOM 0 HG SER A 50 -8.176 3.054 -0.222 1.00 0.00 H new ATOM 704 N PRO A 51 -10.179 1.012 2.937 1.00 0.00 N ATOM 705 CA PRO A 51 -10.851 -0.241 3.242 1.00 0.00 C ATOM 706 C PRO A 51 -10.368 -1.379 2.350 1.00 0.00 C ATOM 707 O PRO A 51 -10.191 -2.511 2.800 1.00 0.00 O ATOM 708 CB PRO A 51 -12.332 0.060 2.983 1.00 0.00 C ATOM 709 CG PRO A 51 -12.385 1.328 2.181 1.00 0.00 C ATOM 710 CD PRO A 51 -10.983 1.866 2.053 1.00 0.00 C ATOM 0 HA PRO A 51 -10.653 -0.571 4.262 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.804 -0.760 2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.873 0.174 3.922 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -12.810 1.136 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -13.029 2.059 2.669 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.631 1.814 1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.930 2.912 2.356 1.00 0.00 H new ATOM 718 N HIS A 52 -10.172 -1.062 1.076 1.00 0.00 N ATOM 719 CA HIS A 52 -9.725 -2.038 0.088 1.00 0.00 C ATOM 720 C HIS A 52 -8.217 -2.254 0.155 1.00 0.00 C ATOM 721 O HIS A 52 -7.721 -3.341 -0.143 1.00 0.00 O ATOM 722 CB HIS A 52 -10.133 -1.586 -1.320 1.00 0.00 C ATOM 723 CG HIS A 52 -11.304 -0.647 -1.330 1.00 0.00 C ATOM 724 ND1 HIS A 52 -11.413 0.421 -2.195 1.00 0.00 N ATOM 725 CD2 HIS A 52 -12.412 -0.611 -0.552 1.00 0.00 C ATOM 726 CE1 HIS A 52 -12.536 1.073 -1.945 1.00 0.00 C ATOM 727 NE2 HIS A 52 -13.159 0.464 -0.956 1.00 0.00 N ATOM 0 H HIS A 52 -10.317 -0.125 0.699 1.00 0.00 H new ATOM 0 HA HIS A 52 -10.207 -2.989 0.316 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.283 -1.099 -1.798 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.376 -2.464 -1.919 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.661 -1.302 0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -12.884 1.955 -2.463 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -14.053 0.747 -0.556 1.00 0.00 H new ATOM 736 N ALA A 53 -7.495 -1.211 0.537 1.00 0.00 N ATOM 737 CA ALA A 53 -6.042 -1.275 0.634 1.00 0.00 C ATOM 738 C ALA A 53 -5.590 -2.437 1.505 1.00 0.00 C ATOM 739 O ALA A 53 -4.633 -3.140 1.180 1.00 0.00 O ATOM 740 CB ALA A 53 -5.486 0.035 1.171 1.00 0.00 C ATOM 0 H ALA A 53 -7.893 -0.305 0.786 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.652 -1.440 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.400 -0.030 1.237 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.760 0.849 0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.899 0.227 2.161 1.00 0.00 H new ATOM 746 N ARG A 54 -6.286 -2.628 2.612 1.00 0.00 N ATOM 747 CA ARG A 54 -5.972 -3.692 3.542 1.00 0.00 C ATOM 748 C ARG A 54 -6.216 -5.056 2.906 1.00 0.00 C ATOM 749 O ARG A 54 -5.546 -6.035 3.233 1.00 0.00 O ATOM 750 CB ARG A 54 -6.801 -3.518 4.819 1.00 0.00 C ATOM 751 CG ARG A 54 -7.275 -4.821 5.433 1.00 0.00 C ATOM 752 CD ARG A 54 -7.858 -4.601 6.817 1.00 0.00 C ATOM 753 NE ARG A 54 -9.258 -4.190 6.762 1.00 0.00 N ATOM 754 CZ ARG A 54 -10.097 -4.274 7.792 1.00 0.00 C ATOM 755 NH1 ARG A 54 -9.681 -4.753 8.958 1.00 0.00 N ATOM 756 NH2 ARG A 54 -11.355 -3.877 7.657 1.00 0.00 N ATOM 0 H ARG A 54 -7.081 -2.051 2.888 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.915 -3.639 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -6.205 -2.978 5.555 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -7.669 -2.898 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.026 -5.277 4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.441 -5.520 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -7.773 -5.520 7.397 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.277 -3.840 7.338 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.614 -3.816 5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.714 -5.059 9.068 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.328 -4.815 9.744 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.680 -3.507 6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.998 -3.942 8.446 1.00 0.00 H new ATOM 770 N ASP A 55 -7.178 -5.108 1.996 1.00 0.00 N ATOM 771 CA ASP A 55 -7.512 -6.346 1.309 1.00 0.00 C ATOM 772 C ASP A 55 -6.406 -6.741 0.346 1.00 0.00 C ATOM 773 O ASP A 55 -6.056 -7.915 0.224 1.00 0.00 O ATOM 774 CB ASP A 55 -8.826 -6.202 0.559 1.00 0.00 C ATOM 775 CG ASP A 55 -9.526 -7.531 0.354 1.00 0.00 C ATOM 776 OD1 ASP A 55 -9.012 -8.358 -0.429 1.00 0.00 O ATOM 777 OD2 ASP A 55 -10.587 -7.745 0.976 1.00 0.00 O ATOM 0 H ASP A 55 -7.742 -4.305 1.716 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.619 -7.130 2.058 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.484 -5.530 1.110 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.639 -5.740 -0.410 1.00 0.00 H new ATOM 782 N THR A 56 -5.859 -5.746 -0.331 1.00 0.00 N ATOM 783 CA THR A 56 -4.788 -5.962 -1.286 1.00 0.00 C ATOM 784 C THR A 56 -3.592 -6.631 -0.620 1.00 0.00 C ATOM 785 O THR A 56 -3.060 -7.620 -1.126 1.00 0.00 O ATOM 786 CB THR A 56 -4.367 -4.642 -1.910 1.00 0.00 C ATOM 787 OG1 THR A 56 -5.477 -3.775 -2.057 1.00 0.00 O ATOM 788 CG2 THR A 56 -3.719 -4.798 -3.269 1.00 0.00 C ATOM 0 H THR A 56 -6.143 -4.771 -0.235 1.00 0.00 H new ATOM 0 HA THR A 56 -5.159 -6.624 -2.069 1.00 0.00 H new ATOM 0 HB THR A 56 -3.631 -4.224 -1.223 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.182 -2.931 -2.459 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.444 -3.817 -3.656 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.826 -5.416 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.420 -5.274 -3.954 1.00 0.00 H new ATOM 796 N LEU A 57 -3.173 -6.086 0.518 1.00 0.00 N ATOM 797 CA LEU A 57 -2.042 -6.629 1.252 1.00 0.00 C ATOM 798 C LEU A 57 -2.295 -8.075 1.645 1.00 0.00 C ATOM 799 O LEU A 57 -1.470 -8.955 1.396 1.00 0.00 O ATOM 800 CB LEU A 57 -1.756 -5.781 2.489 1.00 0.00 C ATOM 801 CG LEU A 57 -0.541 -4.862 2.372 1.00 0.00 C ATOM 802 CD1 LEU A 57 -0.959 -3.403 2.460 1.00 0.00 C ATOM 803 CD2 LEU A 57 0.488 -5.189 3.444 1.00 0.00 C ATOM 0 H LEU A 57 -3.602 -5.268 0.950 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.168 -6.603 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.634 -5.173 2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.610 -6.445 3.341 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.083 -5.029 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.078 -2.766 2.374 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.652 -3.174 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.446 -3.221 3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.344 -4.523 3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.041 -5.057 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.817 -6.222 3.330 1.00 0.00 H new ATOM 815 N THR A 58 -3.444 -8.311 2.253 1.00 0.00 N ATOM 816 CA THR A 58 -3.824 -9.647 2.680 1.00 0.00 C ATOM 817 C THR A 58 -3.906 -10.581 1.483 1.00 0.00 C ATOM 818 O THR A 58 -3.400 -11.702 1.522 1.00 0.00 O ATOM 819 CB THR A 58 -5.161 -9.617 3.421 1.00 0.00 C ATOM 820 OG1 THR A 58 -5.190 -8.558 4.361 1.00 0.00 O ATOM 821 CG2 THR A 58 -5.461 -10.900 4.166 1.00 0.00 C ATOM 0 H THR A 58 -4.134 -7.590 2.463 1.00 0.00 H new ATOM 0 HA THR A 58 -3.060 -10.019 3.363 1.00 0.00 H new ATOM 0 HB THR A 58 -5.917 -9.479 2.648 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.442 -7.726 3.909 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.424 -10.812 4.670 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.495 -11.731 3.461 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.681 -11.083 4.905 1.00 0.00 H new ATOM 829 N SER A 59 -4.525 -10.103 0.407 1.00 0.00 N ATOM 830 CA SER A 59 -4.644 -10.884 -0.809 1.00 0.00 C ATOM 831 C SER A 59 -3.281 -11.421 -1.208 1.00 0.00 C ATOM 832 O SER A 59 -3.158 -12.502 -1.785 1.00 0.00 O ATOM 833 CB SER A 59 -5.207 -10.021 -1.920 1.00 0.00 C ATOM 834 OG SER A 59 -5.865 -10.805 -2.900 1.00 0.00 O ATOM 0 H SER A 59 -4.950 -9.177 0.358 1.00 0.00 H new ATOM 0 HA SER A 59 -5.319 -11.722 -0.634 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.906 -9.297 -1.502 1.00 0.00 H new ATOM 0 HB3 SER A 59 -4.401 -9.454 -2.386 1.00 0.00 H new ATOM 0 HG SER A 59 -6.219 -10.221 -3.603 1.00 0.00 H new ATOM 840 N CYS A 60 -2.261 -10.644 -0.874 1.00 0.00 N ATOM 841 CA CYS A 60 -0.889 -11.000 -1.160 1.00 0.00 C ATOM 842 C CYS A 60 -0.405 -12.064 -0.180 1.00 0.00 C ATOM 843 O CYS A 60 0.312 -12.991 -0.558 1.00 0.00 O ATOM 844 CB CYS A 60 -0.018 -9.751 -1.062 1.00 0.00 C ATOM 845 SG CYS A 60 1.281 -9.643 -2.335 1.00 0.00 S ATOM 0 H CYS A 60 -2.367 -9.749 -0.397 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.821 -11.409 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.656 -8.870 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.450 -9.725 -0.078 1.00 0.00 H new ATOM 850 N GLY A 61 -0.813 -11.929 1.082 1.00 0.00 N ATOM 851 CA GLY A 61 -0.420 -12.891 2.094 1.00 0.00 C ATOM 852 C GLY A 61 1.026 -12.740 2.530 1.00 0.00 C ATOM 853 O GLY A 61 1.793 -13.702 2.491 1.00 0.00 O ATOM 0 H GLY A 61 -1.407 -11.171 1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.069 -12.781 2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -0.573 -13.899 1.708 1.00 0.00 H new ATOM 857 N LEU A 62 1.398 -11.537 2.958 1.00 0.00 N ATOM 858 CA LEU A 62 2.762 -11.279 3.413 1.00 0.00 C ATOM 859 C LEU A 62 2.760 -10.732 4.837 1.00 0.00 C ATOM 860 O LEU A 62 2.986 -11.470 5.796 1.00 0.00 O ATOM 861 CB LEU A 62 3.493 -10.301 2.479 1.00 0.00 C ATOM 862 CG LEU A 62 2.693 -9.809 1.270 1.00 0.00 C ATOM 863 CD1 LEU A 62 3.158 -8.422 0.847 1.00 0.00 C ATOM 864 CD2 LEU A 62 2.826 -10.797 0.118 1.00 0.00 C ATOM 0 H LEU A 62 0.778 -10.728 3.000 1.00 0.00 H new ATOM 0 HA LEU A 62 3.296 -12.229 3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.803 -9.434 3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.401 -10.784 2.118 1.00 0.00 H new ATOM 0 HG LEU A 62 1.642 -9.741 1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.577 -8.090 -0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.016 -7.723 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.214 -8.458 0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.253 -10.438 -0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.875 -10.891 -0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.445 -11.770 0.427 1.00 0.00 H new ATOM 876 N ALA A 63 2.506 -9.434 4.967 1.00 0.00 N ATOM 877 CA ALA A 63 2.477 -8.794 6.270 1.00 0.00 C ATOM 878 C ALA A 63 1.525 -7.605 6.287 1.00 0.00 C ATOM 879 O ALA A 63 1.059 -7.152 5.242 1.00 0.00 O ATOM 880 CB ALA A 63 3.877 -8.360 6.676 1.00 0.00 C ATOM 0 H ALA A 63 2.318 -8.808 4.184 1.00 0.00 H new ATOM 0 HA ALA A 63 2.109 -9.523 6.992 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.840 -7.882 7.655 1.00 0.00 H new ATOM 0 HB2 ALA A 63 4.529 -9.232 6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.266 -7.655 5.942 1.00 0.00 H new ATOM 886 N VAL A 64 1.246 -7.101 7.484 1.00 0.00 N ATOM 887 CA VAL A 64 0.361 -5.967 7.654 1.00 0.00 C ATOM 888 C VAL A 64 1.143 -4.729 8.093 1.00 0.00 C ATOM 889 O VAL A 64 2.031 -4.821 8.941 1.00 0.00 O ATOM 890 CB VAL A 64 -0.736 -6.276 8.693 1.00 0.00 C ATOM 891 CG1 VAL A 64 -0.145 -6.385 10.091 1.00 0.00 C ATOM 892 CG2 VAL A 64 -1.832 -5.222 8.648 1.00 0.00 C ATOM 0 H VAL A 64 1.627 -7.468 8.356 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.109 -5.769 6.691 1.00 0.00 H new ATOM 0 HB VAL A 64 -1.180 -7.239 8.441 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -0.939 -6.603 10.806 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.593 -7.187 10.112 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.334 -5.443 10.358 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.596 -5.459 9.389 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.405 -4.243 8.868 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.282 -5.207 7.655 1.00 0.00 H new ATOM 902 N PRO A 65 0.828 -3.550 7.526 1.00 0.00 N ATOM 903 CA PRO A 65 1.515 -2.303 7.876 1.00 0.00 C ATOM 904 C PRO A 65 1.414 -1.991 9.365 1.00 0.00 C ATOM 905 O PRO A 65 1.140 -2.874 10.177 1.00 0.00 O ATOM 906 CB PRO A 65 0.784 -1.236 7.047 1.00 0.00 C ATOM 907 CG PRO A 65 -0.505 -1.867 6.655 1.00 0.00 C ATOM 908 CD PRO A 65 -0.212 -3.331 6.509 1.00 0.00 C ATOM 0 HA PRO A 65 2.583 -2.354 7.666 1.00 0.00 H new ATOM 0 HB2 PRO A 65 0.618 -0.329 7.629 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.366 -0.950 6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.271 -1.694 7.411 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -0.878 -1.447 5.721 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -1.095 -3.942 6.694 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.142 -3.576 5.508 1.00 0.00 H new ATOM 916 N HIS A 66 1.639 -0.731 9.718 1.00 0.00 N ATOM 917 CA HIS A 66 1.576 -0.303 11.110 1.00 0.00 C ATOM 918 C HIS A 66 2.620 -1.035 11.947 1.00 0.00 C ATOM 919 O HIS A 66 2.414 -1.288 13.134 1.00 0.00 O ATOM 920 CB HIS A 66 0.179 -0.551 11.682 1.00 0.00 C ATOM 921 CG HIS A 66 -0.867 0.358 11.118 1.00 0.00 C ATOM 922 ND1 HIS A 66 -1.680 0.004 10.063 1.00 0.00 N ATOM 923 CD2 HIS A 66 -1.235 1.613 11.468 1.00 0.00 C ATOM 924 CE1 HIS A 66 -2.499 1.002 9.789 1.00 0.00 C ATOM 925 NE2 HIS A 66 -2.251 1.989 10.627 1.00 0.00 N ATOM 0 H HIS A 66 1.867 0.013 9.058 1.00 0.00 H new ATOM 0 HA HIS A 66 1.788 0.766 11.147 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -0.106 -1.585 11.488 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.211 -0.427 12.764 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.808 2.208 12.262 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.247 1.009 9.010 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -2.736 2.886 10.647 1.00 0.00 H new ATOM 934 N CYS A 67 3.742 -1.373 11.318 1.00 0.00 N ATOM 935 CA CYS A 67 4.821 -2.076 12.001 1.00 0.00 C ATOM 936 C CYS A 67 5.661 -1.110 12.830 1.00 0.00 C ATOM 937 O CYS A 67 6.225 -0.164 12.242 1.00 0.00 O ATOM 938 CB CYS A 67 5.708 -2.801 10.987 1.00 0.00 C ATOM 939 SG CYS A 67 6.361 -1.727 9.667 1.00 0.00 S ATOM 940 OXT CYS A 67 5.749 -1.309 14.060 1.00 0.00 O ATOM 0 H CYS A 67 3.927 -1.171 10.335 1.00 0.00 H new ATOM 0 HA CYS A 67 4.375 -2.809 12.673 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.544 -3.260 11.515 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.136 -3.610 10.533 1.00 0.00 H new