USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 5 THR OG1 : rot -78:sc= 1.22 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0.602 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 173:sc= 1.24 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 117:sc= 2.2 USER MOD Single : A 1 LEU N :NH3+ 154:sc= -0.266 (180deg=-0.895) USER MOD Single : A 6 SER OG : rot 180:sc= -0.669 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.486 X(o=-0.49,f=-0.49) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0684 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.01 X(o=-0.01,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -14.024 3.904 -6.934 1.00 0.00 N ATOM 2 CA LEU A 1 -12.831 3.171 -6.459 1.00 0.00 C ATOM 3 C LEU A 1 -13.223 2.154 -5.394 1.00 0.00 C ATOM 4 O LEU A 1 -14.272 2.294 -4.764 1.00 0.00 O ATOM 5 CB LEU A 1 -11.783 4.138 -5.885 1.00 0.00 C ATOM 6 CG LEU A 1 -12.185 4.863 -4.597 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.962 5.113 -3.731 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.876 6.180 -4.915 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.738 4.838 -7.292 1.00 0.00 H new ATOM 0 H2 LEU A 1 -14.481 3.366 -7.697 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.693 4.025 -6.147 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.396 2.651 -7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.866 3.580 -5.695 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -11.551 4.885 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 1 -12.883 4.229 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.261 5.629 -2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -10.498 4.161 -3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -10.248 5.729 -4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.153 6.679 -3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.199 6.819 -5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -13.772 5.988 -5.505 1.00 0.00 H new ATOM 22 N PRO A 2 -12.395 1.110 -5.205 1.00 0.00 N ATOM 23 CA PRO A 2 -12.585 0.092 -4.162 1.00 0.00 C ATOM 24 C PRO A 2 -13.011 0.670 -2.809 1.00 0.00 C ATOM 25 O PRO A 2 -14.190 0.641 -2.460 1.00 0.00 O ATOM 26 CB PRO A 2 -11.199 -0.518 -4.058 1.00 0.00 C ATOM 27 CG PRO A 2 -10.679 -0.468 -5.448 1.00 0.00 C ATOM 28 CD PRO A 2 -11.206 0.813 -6.035 1.00 0.00 C ATOM 0 HA PRO A 2 -13.383 -0.606 -4.415 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.565 0.046 -3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.240 -1.541 -3.684 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.589 -0.484 -5.459 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.016 -1.330 -6.023 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.468 1.613 -5.980 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.470 0.694 -7.086 1.00 0.00 H new ATOM 36 N ARG A 3 -12.050 1.201 -2.055 1.00 0.00 N ATOM 37 CA ARG A 3 -12.336 1.753 -0.735 1.00 0.00 C ATOM 38 C ARG A 3 -11.236 2.706 -0.273 1.00 0.00 C ATOM 39 O ARG A 3 -11.516 3.822 0.154 1.00 0.00 O ATOM 40 CB ARG A 3 -12.532 0.635 0.302 1.00 0.00 C ATOM 41 CG ARG A 3 -11.380 -0.356 0.398 1.00 0.00 C ATOM 42 CD ARG A 3 -11.486 -1.217 1.646 1.00 0.00 C ATOM 43 NE ARG A 3 -11.139 -0.468 2.851 1.00 0.00 N ATOM 44 CZ ARG A 3 -11.294 -0.928 4.090 1.00 0.00 C ATOM 45 NH1 ARG A 3 -11.819 -2.128 4.300 1.00 0.00 N ATOM 46 NH2 ARG A 3 -10.917 -0.184 5.120 1.00 0.00 N ATOM 0 H ARG A 3 -11.071 1.260 -2.335 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.264 2.319 -0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.684 1.089 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.443 0.089 0.059 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.374 -0.994 -0.486 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.434 0.185 0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.502 -1.602 1.737 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.826 -2.079 1.551 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.753 0.469 2.735 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.107 -2.704 3.509 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.935 -2.474 5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.510 0.738 4.961 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.034 -0.533 6.071 1.00 0.00 H new ATOM 60 N ASP A 4 -9.986 2.272 -0.373 1.00 0.00 N ATOM 61 CA ASP A 4 -8.873 3.036 0.180 1.00 0.00 C ATOM 62 C ASP A 4 -7.789 3.308 -0.855 1.00 0.00 C ATOM 63 O ASP A 4 -6.806 3.981 -0.559 1.00 0.00 O ATOM 64 CB ASP A 4 -8.264 2.285 1.362 1.00 0.00 C ATOM 65 CG ASP A 4 -8.980 2.540 2.673 1.00 0.00 C ATOM 66 OD1 ASP A 4 -8.464 3.328 3.494 1.00 0.00 O ATOM 67 OD2 ASP A 4 -10.056 1.947 2.895 1.00 0.00 O ATOM 0 H ASP A 4 -9.717 1.400 -0.829 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.272 3.996 0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.280 1.216 1.150 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.218 2.574 1.466 1.00 0.00 H new ATOM 72 N THR A 5 -7.972 2.783 -2.060 1.00 0.00 N ATOM 73 CA THR A 5 -6.997 2.937 -3.137 1.00 0.00 C ATOM 74 C THR A 5 -6.510 4.381 -3.304 1.00 0.00 C ATOM 75 O THR A 5 -5.328 4.671 -3.109 1.00 0.00 O ATOM 76 CB THR A 5 -7.613 2.472 -4.457 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.459 1.342 -4.206 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.525 2.105 -5.455 1.00 0.00 C ATOM 0 H THR A 5 -8.796 2.241 -2.320 1.00 0.00 H new ATOM 0 HA THR A 5 -6.135 2.327 -2.868 1.00 0.00 H new ATOM 0 HB THR A 5 -8.203 3.283 -4.884 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.909 0.538 -4.102 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.983 1.777 -6.388 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.897 2.976 -5.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.914 1.300 -5.047 1.00 0.00 H new ATOM 86 N SER A 6 -7.426 5.282 -3.650 1.00 0.00 N ATOM 87 CA SER A 6 -7.065 6.671 -3.927 1.00 0.00 C ATOM 88 C SER A 6 -6.505 7.351 -2.685 1.00 0.00 C ATOM 89 O SER A 6 -5.725 8.298 -2.781 1.00 0.00 O ATOM 90 CB SER A 6 -8.275 7.442 -4.451 1.00 0.00 C ATOM 91 OG SER A 6 -8.785 6.846 -5.632 1.00 0.00 O ATOM 0 H SER A 6 -8.421 5.077 -3.745 1.00 0.00 H new ATOM 0 HA SER A 6 -6.289 6.670 -4.692 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.053 7.468 -3.688 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.993 8.475 -4.654 1.00 0.00 H new ATOM 0 HG SER A 6 -9.560 7.356 -5.947 1.00 0.00 H new ATOM 97 N ARG A 7 -6.894 6.852 -1.523 1.00 0.00 N ATOM 98 CA ARG A 7 -6.401 7.377 -0.264 1.00 0.00 C ATOM 99 C ARG A 7 -4.897 7.169 -0.154 1.00 0.00 C ATOM 100 O ARG A 7 -4.152 8.105 0.123 1.00 0.00 O ATOM 101 CB ARG A 7 -7.131 6.703 0.900 1.00 0.00 C ATOM 102 CG ARG A 7 -6.532 6.983 2.267 1.00 0.00 C ATOM 103 CD ARG A 7 -7.459 6.505 3.371 1.00 0.00 C ATOM 104 NE ARG A 7 -8.711 7.264 3.389 1.00 0.00 N ATOM 105 CZ ARG A 7 -9.909 6.740 3.644 1.00 0.00 C ATOM 106 NH1 ARG A 7 -10.053 5.438 3.849 1.00 0.00 N ATOM 107 NH2 ARG A 7 -10.977 7.527 3.679 1.00 0.00 N ATOM 0 H ARG A 7 -7.553 6.080 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.596 8.449 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.170 7.031 0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.137 5.626 0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.567 6.484 2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.349 8.052 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.677 5.446 3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.959 6.603 4.335 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.663 8.264 3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.240 4.823 3.813 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.977 5.051 4.043 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.878 8.528 3.511 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.896 7.131 3.874 1.00 0.00 H new ATOM 121 N CYS A 8 -4.451 5.948 -0.404 1.00 0.00 N ATOM 122 CA CYS A 8 -3.051 5.611 -0.271 1.00 0.00 C ATOM 123 C CYS A 8 -2.207 6.194 -1.399 1.00 0.00 C ATOM 124 O CYS A 8 -1.115 6.709 -1.159 1.00 0.00 O ATOM 125 CB CYS A 8 -2.915 4.108 -0.259 1.00 0.00 C ATOM 126 SG CYS A 8 -3.992 3.288 0.964 1.00 0.00 S ATOM 0 H CYS A 8 -5.045 5.174 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.684 6.041 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.147 3.722 -1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.878 3.847 -0.050 1.00 0.00 H new ATOM 131 N VAL A 9 -2.713 6.136 -2.629 1.00 0.00 N ATOM 132 CA VAL A 9 -1.970 6.660 -3.771 1.00 0.00 C ATOM 133 C VAL A 9 -1.945 8.182 -3.721 1.00 0.00 C ATOM 134 O VAL A 9 -1.092 8.829 -4.332 1.00 0.00 O ATOM 135 CB VAL A 9 -2.572 6.197 -5.114 1.00 0.00 C ATOM 136 CG1 VAL A 9 -1.640 6.518 -6.274 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.886 4.712 -5.071 1.00 0.00 C ATOM 0 H VAL A 9 -3.623 5.737 -2.858 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.955 6.269 -3.707 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.502 6.743 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.091 6.180 -7.207 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.474 7.594 -6.320 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.687 6.010 -6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.310 4.402 -6.026 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.970 4.152 -4.881 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.603 4.515 -4.275 1.00 0.00 H new ATOM 147 N GLY A 10 -2.891 8.744 -2.978 1.00 0.00 N ATOM 148 CA GLY A 10 -2.907 10.176 -2.738 1.00 0.00 C ATOM 149 C GLY A 10 -1.662 10.639 -2.007 1.00 0.00 C ATOM 150 O GLY A 10 -1.256 11.796 -2.121 1.00 0.00 O ATOM 0 H GLY A 10 -3.652 8.230 -2.535 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.987 10.703 -3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.789 10.437 -2.154 1.00 0.00 H new ATOM 154 N TYR A 11 -1.056 9.731 -1.249 1.00 0.00 N ATOM 155 CA TYR A 11 0.212 10.008 -0.602 1.00 0.00 C ATOM 156 C TYR A 11 1.346 9.862 -1.617 1.00 0.00 C ATOM 157 O TYR A 11 1.492 10.703 -2.504 1.00 0.00 O ATOM 158 CB TYR A 11 0.424 9.086 0.610 1.00 0.00 C ATOM 159 CG TYR A 11 -0.535 9.348 1.752 1.00 0.00 C ATOM 160 CD1 TYR A 11 -1.739 8.660 1.850 1.00 0.00 C ATOM 161 CD2 TYR A 11 -0.236 10.285 2.733 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.615 8.898 2.891 1.00 0.00 C ATOM 163 CE2 TYR A 11 -1.108 10.526 3.779 1.00 0.00 C ATOM 164 CZ TYR A 11 -2.295 9.831 3.853 1.00 0.00 C ATOM 165 OH TYR A 11 -3.167 10.067 4.892 1.00 0.00 O ATOM 0 H TYR A 11 -1.427 8.798 -1.070 1.00 0.00 H new ATOM 0 HA TYR A 11 0.206 11.033 -0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.318 8.050 0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.446 9.205 0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.994 7.927 1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.692 10.834 2.678 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.547 8.355 2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.859 11.256 4.535 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.792 10.752 5.484 1.00 0.00 H new ATOM 175 N HIS A 12 2.130 8.790 -1.510 1.00 0.00 N ATOM 176 CA HIS A 12 3.186 8.505 -2.487 1.00 0.00 C ATOM 177 C HIS A 12 3.463 7.009 -2.523 1.00 0.00 C ATOM 178 O HIS A 12 4.110 6.485 -1.621 1.00 0.00 O ATOM 179 CB HIS A 12 4.507 9.217 -2.130 1.00 0.00 C ATOM 180 CG HIS A 12 4.415 10.702 -1.958 1.00 0.00 C ATOM 181 ND1 HIS A 12 4.501 11.594 -3.003 1.00 0.00 N ATOM 182 CD2 HIS A 12 4.250 11.450 -0.844 1.00 0.00 C ATOM 183 CE1 HIS A 12 4.395 12.823 -2.538 1.00 0.00 C ATOM 184 NE2 HIS A 12 4.241 12.765 -1.231 1.00 0.00 N ATOM 0 H HIS A 12 2.056 8.104 -0.759 1.00 0.00 H new ATOM 0 HA HIS A 12 2.834 8.867 -3.453 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.894 8.785 -1.207 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.237 9.004 -2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.145 11.080 0.165 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.429 13.726 -3.129 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.133 13.566 -0.609 1.00 0.00 H new ATOM 193 N GLY A 13 3.017 6.328 -3.567 1.00 0.00 N ATOM 194 CA GLY A 13 3.289 4.907 -3.673 1.00 0.00 C ATOM 195 C GLY A 13 2.272 4.183 -4.523 1.00 0.00 C ATOM 196 O GLY A 13 1.785 4.731 -5.514 1.00 0.00 O ATOM 0 H GLY A 13 2.478 6.726 -4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.282 4.762 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.302 4.468 -2.675 1.00 0.00 H new ATOM 200 N TYR A 14 1.931 2.958 -4.132 1.00 0.00 N ATOM 201 CA TYR A 14 1.033 2.134 -4.929 1.00 0.00 C ATOM 202 C TYR A 14 0.438 0.998 -4.107 1.00 0.00 C ATOM 203 O TYR A 14 0.728 0.853 -2.918 1.00 0.00 O ATOM 204 CB TYR A 14 1.754 1.573 -6.166 1.00 0.00 C ATOM 205 CG TYR A 14 2.861 0.572 -5.884 1.00 0.00 C ATOM 206 CD1 TYR A 14 2.735 -0.758 -6.278 1.00 0.00 C ATOM 207 CD2 TYR A 14 4.037 0.954 -5.250 1.00 0.00 C ATOM 208 CE1 TYR A 14 3.745 -1.671 -6.048 1.00 0.00 C ATOM 209 CE2 TYR A 14 5.050 0.043 -5.013 1.00 0.00 C ATOM 210 CZ TYR A 14 4.898 -1.267 -5.414 1.00 0.00 C ATOM 211 OH TYR A 14 5.904 -2.177 -5.182 1.00 0.00 O ATOM 0 H TYR A 14 2.262 2.518 -3.273 1.00 0.00 H new ATOM 0 HA TYR A 14 0.216 2.774 -5.261 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.015 1.098 -6.811 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.177 2.407 -6.727 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.831 -1.081 -6.772 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.162 1.980 -4.937 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.631 -2.697 -6.364 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.956 0.356 -4.516 1.00 0.00 H new ATOM 0 HH TYR A 14 6.649 -1.732 -4.727 1.00 0.00 H new ATOM 221 N CYS A 15 -0.394 0.202 -4.762 1.00 0.00 N ATOM 222 CA CYS A 15 -1.111 -0.888 -4.115 1.00 0.00 C ATOM 223 C CYS A 15 -0.566 -2.236 -4.564 1.00 0.00 C ATOM 224 O CYS A 15 -0.315 -2.444 -5.752 1.00 0.00 O ATOM 225 CB CYS A 15 -2.595 -0.792 -4.456 1.00 0.00 C ATOM 226 SG CYS A 15 -3.375 0.761 -3.902 1.00 0.00 S ATOM 0 H CYS A 15 -0.592 0.293 -5.758 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.974 -0.805 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.718 -0.885 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.118 -1.633 -4.002 1.00 0.00 H new ATOM 231 N ILE A 16 -0.381 -3.153 -3.621 1.00 0.00 N ATOM 232 CA ILE A 16 0.166 -4.460 -3.940 1.00 0.00 C ATOM 233 C ILE A 16 -0.678 -5.565 -3.316 1.00 0.00 C ATOM 234 O ILE A 16 -1.301 -5.371 -2.277 1.00 0.00 O ATOM 235 CB ILE A 16 1.626 -4.618 -3.444 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.670 -4.986 -1.957 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.414 -3.344 -3.682 1.00 0.00 C ATOM 238 CD1 ILE A 16 3.059 -5.310 -1.451 1.00 0.00 C ATOM 0 H ILE A 16 -0.602 -3.014 -2.635 1.00 0.00 H new ATOM 0 HA ILE A 16 0.153 -4.544 -5.027 1.00 0.00 H new ATOM 0 HB ILE A 16 2.081 -5.428 -4.014 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.265 -4.158 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.021 -5.845 -1.785 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.436 -3.477 -3.327 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.427 -3.118 -4.748 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.946 -2.521 -3.142 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.011 -5.561 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.460 -6.158 -2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.708 -4.445 -1.590 1.00 0.00 H new ATOM 250 N ARG A 17 -0.710 -6.716 -3.963 1.00 0.00 N ATOM 251 CA ARG A 17 -1.318 -7.897 -3.367 1.00 0.00 C ATOM 252 C ARG A 17 -0.265 -8.688 -2.599 1.00 0.00 C ATOM 253 O ARG A 17 0.344 -9.620 -3.130 1.00 0.00 O ATOM 254 CB ARG A 17 -2.003 -8.789 -4.421 1.00 0.00 C ATOM 255 CG ARG A 17 -1.642 -8.501 -5.881 1.00 0.00 C ATOM 256 CD ARG A 17 -0.254 -8.999 -6.275 1.00 0.00 C ATOM 257 NE ARG A 17 0.820 -8.069 -5.909 1.00 0.00 N ATOM 258 CZ ARG A 17 1.273 -7.102 -6.706 1.00 0.00 C ATOM 259 NH1 ARG A 17 0.693 -6.863 -7.876 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.306 -6.364 -6.324 1.00 0.00 N ATOM 0 H ARG A 17 -0.325 -6.860 -4.896 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.094 -7.562 -2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.756 -9.828 -4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.082 -8.688 -4.308 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.384 -8.967 -6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.697 -7.426 -6.055 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.071 -9.961 -5.797 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.228 -9.168 -7.351 1.00 0.00 H new ATOM 0 HE ARG A 17 1.246 -8.169 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.107 -7.422 -8.172 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.047 -6.120 -8.479 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.751 -6.537 -5.423 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.656 -5.623 -6.931 1.00 0.00 H new ATOM 274 N SER A 18 -0.073 -8.291 -1.348 1.00 0.00 N ATOM 275 CA SER A 18 0.901 -8.897 -0.449 1.00 0.00 C ATOM 276 C SER A 18 0.865 -8.140 0.874 1.00 0.00 C ATOM 277 O SER A 18 0.561 -6.948 0.894 1.00 0.00 O ATOM 278 CB SER A 18 2.311 -8.836 -1.048 1.00 0.00 C ATOM 279 OG SER A 18 3.270 -9.439 -0.193 1.00 0.00 O ATOM 0 H SER A 18 -0.598 -7.527 -0.922 1.00 0.00 H new ATOM 0 HA SER A 18 0.650 -9.946 -0.295 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.318 -9.339 -2.015 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.586 -7.797 -1.228 1.00 0.00 H new ATOM 0 HG SER A 18 4.157 -9.384 -0.606 1.00 0.00 H new ATOM 285 N LYS A 19 1.149 -8.820 1.974 1.00 0.00 N ATOM 286 CA LYS A 19 1.172 -8.166 3.275 1.00 0.00 C ATOM 287 C LYS A 19 2.575 -7.673 3.599 1.00 0.00 C ATOM 288 O LYS A 19 2.810 -7.057 4.640 1.00 0.00 O ATOM 289 CB LYS A 19 0.680 -9.118 4.367 1.00 0.00 C ATOM 290 CG LYS A 19 -0.685 -9.725 4.078 1.00 0.00 C ATOM 291 CD LYS A 19 -1.720 -8.664 3.716 1.00 0.00 C ATOM 292 CE LYS A 19 -1.913 -7.645 4.826 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.769 -6.515 4.384 1.00 0.00 N ATOM 0 H LYS A 19 1.365 -9.817 1.994 1.00 0.00 H new ATOM 0 HA LYS A 19 0.501 -7.308 3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.406 -9.921 4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.636 -8.579 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.598 -10.440 3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.026 -10.281 4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.409 -8.152 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.673 -9.148 3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.366 -8.129 5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.943 -7.265 5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.978 -5.900 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.271 -5.967 3.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.658 -6.886 3.992 1.00 0.00 H new ATOM 307 N VAL A 20 3.505 -7.951 2.700 1.00 0.00 N ATOM 308 CA VAL A 20 4.879 -7.513 2.861 1.00 0.00 C ATOM 309 C VAL A 20 5.235 -6.510 1.774 1.00 0.00 C ATOM 310 O VAL A 20 5.359 -6.870 0.605 1.00 0.00 O ATOM 311 CB VAL A 20 5.861 -8.702 2.801 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.293 -8.240 3.032 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.473 -9.766 3.817 1.00 0.00 C ATOM 0 H VAL A 20 3.330 -8.481 1.847 1.00 0.00 H new ATOM 0 HA VAL A 20 4.966 -7.045 3.841 1.00 0.00 H new ATOM 0 HB VAL A 20 5.804 -9.137 1.803 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.964 -9.098 2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.571 -7.519 2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.371 -7.773 4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.176 -10.597 3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.497 -9.338 4.819 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.467 -10.127 3.600 1.00 0.00 H new ATOM 323 N CYS A 21 5.380 -5.256 2.157 1.00 0.00 N ATOM 324 CA CYS A 21 5.706 -4.206 1.207 1.00 0.00 C ATOM 325 C CYS A 21 7.199 -4.181 0.906 1.00 0.00 C ATOM 326 O CYS A 21 8.029 -4.179 1.821 1.00 0.00 O ATOM 327 CB CYS A 21 5.248 -2.848 1.731 1.00 0.00 C ATOM 328 SG CYS A 21 3.456 -2.565 1.551 1.00 0.00 S ATOM 0 H CYS A 21 5.277 -4.938 3.121 1.00 0.00 H new ATOM 0 HA CYS A 21 5.177 -4.419 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.517 -2.764 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.787 -2.063 1.201 1.00 0.00 H new ATOM 333 N PRO A 22 7.551 -4.175 -0.390 1.00 0.00 N ATOM 334 CA PRO A 22 8.942 -4.128 -0.838 1.00 0.00 C ATOM 335 C PRO A 22 9.626 -2.836 -0.425 1.00 0.00 C ATOM 336 O PRO A 22 8.987 -1.788 -0.341 1.00 0.00 O ATOM 337 CB PRO A 22 8.845 -4.192 -2.363 1.00 0.00 C ATOM 338 CG PRO A 22 7.451 -3.786 -2.686 1.00 0.00 C ATOM 339 CD PRO A 22 6.609 -4.211 -1.520 1.00 0.00 C ATOM 0 HA PRO A 22 9.529 -4.936 -0.402 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.568 -3.524 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.057 -5.197 -2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.386 -2.709 -2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.110 -4.262 -3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.768 -3.535 -1.364 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.194 -5.208 -1.666 1.00 0.00 H new ATOM 347 N LYS A 23 10.917 -2.905 -0.170 1.00 0.00 N ATOM 348 CA LYS A 23 11.655 -1.735 0.241 1.00 0.00 C ATOM 349 C LYS A 23 12.080 -0.897 -0.963 1.00 0.00 C ATOM 350 O LYS A 23 12.318 -1.425 -2.051 1.00 0.00 O ATOM 351 CB LYS A 23 12.863 -2.146 1.093 1.00 0.00 C ATOM 352 CG LYS A 23 13.800 -3.160 0.435 1.00 0.00 C ATOM 353 CD LYS A 23 14.794 -2.511 -0.518 1.00 0.00 C ATOM 354 CE LYS A 23 15.800 -1.648 0.227 1.00 0.00 C ATOM 355 NZ LYS A 23 16.797 -1.036 -0.686 1.00 0.00 N ATOM 0 H LYS A 23 11.473 -3.758 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 23 11.002 -1.111 0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.435 -1.252 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.501 -2.564 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 23 14.345 -3.700 1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.208 -3.895 -0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 23 15.321 -3.284 -1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 23 14.257 -1.901 -1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 23 15.272 -0.861 0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 23 16.316 -2.254 0.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 17.462 -0.457 -0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 17.319 -1.786 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 16.309 -0.436 -1.381 1.00 0.00 H new ATOM 369 N PRO A 24 12.149 0.425 -0.782 1.00 0.00 N ATOM 370 CA PRO A 24 11.708 1.071 0.444 1.00 0.00 C ATOM 371 C PRO A 24 10.247 1.525 0.373 1.00 0.00 C ATOM 372 O PRO A 24 9.902 2.434 -0.387 1.00 0.00 O ATOM 373 CB PRO A 24 12.653 2.262 0.510 1.00 0.00 C ATOM 374 CG PRO A 24 12.872 2.651 -0.919 1.00 0.00 C ATOM 375 CD PRO A 24 12.691 1.398 -1.743 1.00 0.00 C ATOM 0 HA PRO A 24 11.739 0.417 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.218 3.082 1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.591 1.997 0.997 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.162 3.420 -1.224 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.871 3.065 -1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.007 1.562 -2.576 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.635 1.058 -2.168 1.00 0.00 H new ATOM 383 N PHE A 25 9.404 0.914 1.195 1.00 0.00 N ATOM 384 CA PHE A 25 7.991 1.280 1.288 1.00 0.00 C ATOM 385 C PHE A 25 7.433 0.865 2.636 1.00 0.00 C ATOM 386 O PHE A 25 7.988 -0.006 3.304 1.00 0.00 O ATOM 387 CB PHE A 25 7.158 0.617 0.185 1.00 0.00 C ATOM 388 CG PHE A 25 7.174 1.341 -1.131 1.00 0.00 C ATOM 389 CD1 PHE A 25 6.360 2.440 -1.328 1.00 0.00 C ATOM 390 CD2 PHE A 25 7.988 0.919 -2.170 1.00 0.00 C ATOM 391 CE1 PHE A 25 6.350 3.110 -2.533 1.00 0.00 C ATOM 392 CE2 PHE A 25 7.987 1.586 -3.379 1.00 0.00 C ATOM 393 CZ PHE A 25 7.167 2.684 -3.562 1.00 0.00 C ATOM 0 H PHE A 25 9.676 0.152 1.816 1.00 0.00 H new ATOM 0 HA PHE A 25 7.929 2.362 1.169 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.525 -0.398 0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.126 0.534 0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.722 2.779 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.629 0.061 -2.033 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.705 3.965 -2.672 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.627 1.250 -4.182 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.165 3.207 -4.507 1.00 0.00 H new ATOM 403 N ALA A 26 6.330 1.480 3.021 1.00 0.00 N ATOM 404 CA ALA A 26 5.671 1.156 4.277 1.00 0.00 C ATOM 405 C ALA A 26 4.282 0.598 4.021 1.00 0.00 C ATOM 406 O ALA A 26 3.561 1.092 3.153 1.00 0.00 O ATOM 407 CB ALA A 26 5.584 2.385 5.165 1.00 0.00 C ATOM 0 H ALA A 26 5.868 2.211 2.480 1.00 0.00 H new ATOM 0 HA ALA A 26 6.264 0.397 4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.088 2.124 6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.588 2.753 5.377 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.013 3.162 4.656 1.00 0.00 H new ATOM 413 N ALA A 27 3.920 -0.438 4.767 1.00 0.00 N ATOM 414 CA ALA A 27 2.596 -1.029 4.666 1.00 0.00 C ATOM 415 C ALA A 27 1.563 -0.103 5.292 1.00 0.00 C ATOM 416 O ALA A 27 1.434 -0.021 6.514 1.00 0.00 O ATOM 417 CB ALA A 27 2.567 -2.399 5.329 1.00 0.00 C ATOM 0 H ALA A 27 4.529 -0.887 5.451 1.00 0.00 H new ATOM 0 HA ALA A 27 2.351 -1.161 3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.567 -2.824 5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.285 -3.056 4.838 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.829 -2.299 6.382 1.00 0.00 H new ATOM 423 N PHE A 28 0.849 0.606 4.442 1.00 0.00 N ATOM 424 CA PHE A 28 -0.147 1.570 4.873 1.00 0.00 C ATOM 425 C PHE A 28 -1.535 0.931 4.841 1.00 0.00 C ATOM 426 O PHE A 28 -2.160 0.852 3.788 1.00 0.00 O ATOM 427 CB PHE A 28 -0.087 2.804 3.955 1.00 0.00 C ATOM 428 CG PHE A 28 -0.941 3.972 4.378 1.00 0.00 C ATOM 429 CD1 PHE A 28 -0.348 5.141 4.823 1.00 0.00 C ATOM 430 CD2 PHE A 28 -2.326 3.912 4.316 1.00 0.00 C ATOM 431 CE1 PHE A 28 -1.113 6.224 5.198 1.00 0.00 C ATOM 432 CE2 PHE A 28 -3.098 4.992 4.694 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.491 6.150 5.135 1.00 0.00 C ATOM 0 H PHE A 28 0.942 0.531 3.429 1.00 0.00 H new ATOM 0 HA PHE A 28 0.058 1.884 5.896 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.949 3.138 3.892 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.386 2.503 2.951 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.729 5.205 4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.806 3.009 3.968 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.636 7.130 5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.175 4.931 4.645 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.092 6.997 5.430 1.00 0.00 H new ATOM 443 N GLY A 29 -1.977 0.436 5.994 1.00 0.00 N ATOM 444 CA GLY A 29 -3.323 -0.095 6.132 1.00 0.00 C ATOM 445 C GLY A 29 -3.703 -1.067 5.034 1.00 0.00 C ATOM 446 O GLY A 29 -3.059 -2.103 4.857 1.00 0.00 O ATOM 0 H GLY A 29 -1.418 0.393 6.846 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.411 -0.596 7.096 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.033 0.732 6.136 1.00 0.00 H new ATOM 450 N THR A 30 -4.743 -0.721 4.291 1.00 0.00 N ATOM 451 CA THR A 30 -5.249 -1.572 3.231 1.00 0.00 C ATOM 452 C THR A 30 -5.671 -0.753 2.026 1.00 0.00 C ATOM 453 O THR A 30 -6.270 0.309 2.159 1.00 0.00 O ATOM 454 CB THR A 30 -6.443 -2.410 3.715 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.372 -1.585 4.436 1.00 0.00 O ATOM 456 CG2 THR A 30 -5.967 -3.547 4.599 1.00 0.00 C ATOM 0 H THR A 30 -5.256 0.153 4.407 1.00 0.00 H new ATOM 0 HA THR A 30 -4.438 -2.240 2.942 1.00 0.00 H new ATOM 0 HB THR A 30 -6.946 -2.829 2.843 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.128 -2.130 4.737 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.824 -4.131 4.934 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.289 -4.188 4.035 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.445 -3.140 5.465 1.00 0.00 H new ATOM 464 N CYS A 31 -5.335 -1.269 0.862 1.00 0.00 N ATOM 465 CA CYS A 31 -5.705 -0.681 -0.412 1.00 0.00 C ATOM 466 C CYS A 31 -7.035 -1.243 -0.842 1.00 0.00 C ATOM 467 O CYS A 31 -7.838 -1.606 0.013 1.00 0.00 O ATOM 468 CB CYS A 31 -4.640 -0.948 -1.469 1.00 0.00 C ATOM 469 SG CYS A 31 -3.496 0.447 -1.728 1.00 0.00 S ATOM 0 H CYS A 31 -4.787 -2.125 0.771 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.785 0.400 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.066 -1.828 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.130 -1.184 -2.414 1.00 0.00 H new ATOM 474 N SER A 32 -7.316 -1.182 -2.141 1.00 0.00 N ATOM 475 CA SER A 32 -8.488 -1.823 -2.703 1.00 0.00 C ATOM 476 C SER A 32 -8.812 -3.123 -1.972 1.00 0.00 C ATOM 477 O SER A 32 -8.180 -4.157 -2.206 1.00 0.00 O ATOM 478 CB SER A 32 -8.206 -2.122 -4.165 1.00 0.00 C ATOM 479 OG SER A 32 -7.513 -1.045 -4.775 1.00 0.00 O ATOM 0 H SER A 32 -6.740 -0.690 -2.824 1.00 0.00 H new ATOM 0 HA SER A 32 -9.345 -1.158 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.614 -3.034 -4.247 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.143 -2.302 -4.691 1.00 0.00 H new ATOM 0 HG SER A 32 -7.340 -1.258 -5.716 1.00 0.00 H new ATOM 485 N TRP A 33 -9.839 -3.051 -1.121 1.00 0.00 N ATOM 486 CA TRP A 33 -10.264 -4.169 -0.285 1.00 0.00 C ATOM 487 C TRP A 33 -9.109 -4.696 0.582 1.00 0.00 C ATOM 488 O TRP A 33 -7.963 -4.276 0.446 1.00 0.00 O ATOM 489 CB TRP A 33 -10.843 -5.266 -1.176 1.00 0.00 C ATOM 490 CG TRP A 33 -11.811 -4.724 -2.187 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.770 -4.907 -3.536 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.937 -3.868 -1.935 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.820 -4.259 -4.135 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.550 -3.612 -3.176 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.495 -3.305 -0.783 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.688 -2.823 -3.295 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.623 -2.518 -0.904 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.210 -2.286 -2.154 1.00 0.00 C ATOM 0 H TRP A 33 -10.400 -2.209 -0.994 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.036 -3.826 0.404 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.031 -5.779 -1.692 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.346 -6.008 -0.556 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -11.019 -5.480 -4.059 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -13.024 -4.259 -5.134 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.051 -3.483 0.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.144 -2.641 -4.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.059 -2.075 -0.021 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.094 -1.669 -2.216 1.00 0.00 H new ATOM 509 N ARG A 34 -9.406 -5.615 1.489 1.00 0.00 N ATOM 510 CA ARG A 34 -8.368 -6.169 2.360 1.00 0.00 C ATOM 511 C ARG A 34 -7.544 -7.220 1.616 1.00 0.00 C ATOM 512 O ARG A 34 -6.983 -8.136 2.215 1.00 0.00 O ATOM 513 CB ARG A 34 -8.968 -6.760 3.641 1.00 0.00 C ATOM 514 CG ARG A 34 -9.957 -7.892 3.410 1.00 0.00 C ATOM 515 CD ARG A 34 -10.361 -8.549 4.722 1.00 0.00 C ATOM 516 NE ARG A 34 -9.230 -9.213 5.372 1.00 0.00 N ATOM 517 CZ ARG A 34 -9.142 -9.433 6.685 1.00 0.00 C ATOM 518 NH1 ARG A 34 -10.113 -9.042 7.502 1.00 0.00 N ATOM 519 NH2 ARG A 34 -8.077 -10.048 7.180 1.00 0.00 N ATOM 0 H ARG A 34 -10.341 -5.991 1.644 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.707 -5.352 2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.158 -7.125 4.272 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.468 -5.965 4.194 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.843 -7.506 2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.513 -8.637 2.749 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.774 -7.796 5.393 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.151 -9.277 4.535 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.459 -9.528 4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.935 -8.569 7.127 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -10.037 -9.215 8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.328 -10.351 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.007 -10.218 8.183 1.00 0.00 H new ATOM 533 N GLN A 35 -7.491 -7.076 0.303 1.00 0.00 N ATOM 534 CA GLN A 35 -6.776 -8.000 -0.559 1.00 0.00 C ATOM 535 C GLN A 35 -5.443 -7.397 -0.962 1.00 0.00 C ATOM 536 O GLN A 35 -4.468 -8.108 -1.212 1.00 0.00 O ATOM 537 CB GLN A 35 -7.609 -8.279 -1.804 1.00 0.00 C ATOM 538 CG GLN A 35 -9.025 -8.708 -1.486 1.00 0.00 C ATOM 539 CD GLN A 35 -9.104 -10.135 -0.981 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.283 -11.069 -1.759 1.00 0.00 O ATOM 541 NE2 GLN A 35 -8.966 -10.310 0.320 1.00 0.00 N ATOM 0 H GLN A 35 -7.945 -6.311 -0.197 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.600 -8.933 -0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.638 -7.383 -2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.123 -9.057 -2.392 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.444 -8.038 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.640 -8.609 -2.380 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.819 -9.506 0.930 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.006 -11.249 0.715 1.00 0.00 H new ATOM 550 N LYS A 36 -5.413 -6.075 -1.023 1.00 0.00 N ATOM 551 CA LYS A 36 -4.216 -5.357 -1.415 1.00 0.00 C ATOM 552 C LYS A 36 -3.764 -4.459 -0.271 1.00 0.00 C ATOM 553 O LYS A 36 -4.585 -3.828 0.392 1.00 0.00 O ATOM 554 CB LYS A 36 -4.480 -4.508 -2.668 1.00 0.00 C ATOM 555 CG LYS A 36 -5.367 -5.176 -3.708 1.00 0.00 C ATOM 556 CD LYS A 36 -4.567 -6.104 -4.595 1.00 0.00 C ATOM 557 CE LYS A 36 -3.726 -5.320 -5.588 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.508 -4.923 -6.791 1.00 0.00 N ATOM 0 H LYS A 36 -6.210 -5.477 -0.804 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.433 -6.080 -1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.942 -3.569 -2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.525 -4.258 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.157 -5.737 -3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.853 -4.415 -4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.920 -6.731 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.242 -6.771 -5.132 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.330 -4.428 -5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.871 -5.923 -5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.897 -4.390 -7.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.865 -5.775 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.309 -4.326 -6.503 1.00 0.00 H new ATOM 572 N THR A 37 -2.470 -4.418 -0.035 1.00 0.00 N ATOM 573 CA THR A 37 -1.902 -3.545 0.976 1.00 0.00 C ATOM 574 C THR A 37 -1.322 -2.306 0.298 1.00 0.00 C ATOM 575 O THR A 37 -0.841 -2.384 -0.836 1.00 0.00 O ATOM 576 CB THR A 37 -0.798 -4.271 1.772 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.289 -5.538 2.235 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.333 -3.445 2.965 1.00 0.00 C ATOM 0 H THR A 37 -1.784 -4.984 -0.534 1.00 0.00 H new ATOM 0 HA THR A 37 -2.688 -3.254 1.673 1.00 0.00 H new ATOM 0 HB THR A 37 0.052 -4.418 1.106 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.763 -6.260 1.832 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.445 -3.988 3.502 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.065 -2.492 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.176 -3.263 3.632 1.00 0.00 H new ATOM 586 N CYS A 38 -1.396 -1.166 0.967 1.00 0.00 N ATOM 587 CA CYS A 38 -0.855 0.061 0.418 1.00 0.00 C ATOM 588 C CYS A 38 0.625 0.169 0.738 1.00 0.00 C ATOM 589 O CYS A 38 1.038 -0.086 1.866 1.00 0.00 O ATOM 590 CB CYS A 38 -1.589 1.257 0.999 1.00 0.00 C ATOM 591 SG CYS A 38 -3.395 1.203 0.809 1.00 0.00 S ATOM 0 H CYS A 38 -1.824 -1.068 1.887 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.987 0.048 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.351 1.332 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.214 2.163 0.523 1.00 0.00 H new ATOM 596 N CYS A 39 1.420 0.537 -0.244 1.00 0.00 N ATOM 597 CA CYS A 39 2.844 0.709 -0.036 1.00 0.00 C ATOM 598 C CYS A 39 3.245 2.145 -0.312 1.00 0.00 C ATOM 599 O CYS A 39 3.205 2.603 -1.457 1.00 0.00 O ATOM 600 CB CYS A 39 3.627 -0.253 -0.925 1.00 0.00 C ATOM 601 SG CYS A 39 3.265 -2.004 -0.582 1.00 0.00 S ATOM 0 H CYS A 39 1.105 0.723 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 39 3.079 0.482 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.399 -0.040 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.694 -0.076 -0.789 1.00 0.00 H new ATOM 606 N VAL A 40 3.604 2.859 0.749 1.00 0.00 N ATOM 607 CA VAL A 40 3.977 4.261 0.647 1.00 0.00 C ATOM 608 C VAL A 40 5.177 4.581 1.543 1.00 0.00 C ATOM 609 O VAL A 40 6.322 4.468 1.062 1.00 0.00 O ATOM 610 CB VAL A 40 2.786 5.184 1.000 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.792 5.235 -0.145 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.086 4.695 2.250 1.00 0.00 C ATOM 613 OXT VAL A 40 4.982 4.935 2.726 1.00 0.00 O ATOM 0 H VAL A 40 3.644 2.484 1.697 1.00 0.00 H new ATOM 0 HA VAL A 40 4.261 4.447 -0.389 1.00 0.00 H new ATOM 0 HB VAL A 40 3.179 6.185 1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 40 0.962 5.889 0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.285 5.621 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.414 4.232 -0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.252 5.357 2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.713 3.684 2.086 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.789 4.692 3.083 1.00 0.00 H new TER 623 VAL A 40