USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 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 41 SER OG : rot 128:sc= 1.19 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 1.05 USER MOD Set 2.1: A 13 CYS SG : rot -130:sc= -4 USER MOD Set 2.2: A 15 GLN : amide:sc= -2.24 K(o=-9.1,f=-10) USER MOD Set 2.3: A 55 THR OG1 : rot 175:sc= -2.89 USER MOD Set 3.1: A 9 THR OG1 : rot 68:sc= -0.8 USER MOD Set 3.2: A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 100:sc= -1.74 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -66:sc= -0.462 USER MOD Single : A 16 CYS SG : rot -58:sc= -9.94! USER MOD Single : A 20 CYS SG : rot 120:sc= 1 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 177:sc= -0.119 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.616 K(o=-0.62,f=-2.9!) USER MOD Single : A 40 SER OG : rot -3:sc= 1.1 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.59 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 180:sc= -2.13 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 1.011 -4.605 9.054 1.00 1.92 N ATOM 30 CA SER A 3 1.563 -5.225 7.862 1.00 1.41 C ATOM 31 C SER A 3 1.101 -4.467 6.616 1.00 1.27 C ATOM 32 O SER A 3 -0.024 -3.974 6.566 1.00 1.70 O ATOM 33 CB SER A 3 1.156 -6.697 7.768 1.00 1.71 C ATOM 34 OG SER A 3 -0.202 -6.851 7.365 1.00 2.45 O ATOM 0 HA SER A 3 2.650 -5.179 7.925 1.00 1.41 H new ATOM 0 HB2 SER A 3 1.805 -7.208 7.057 1.00 1.71 H new ATOM 0 HB3 SER A 3 1.304 -7.176 8.736 1.00 1.71 H new ATOM 0 HG SER A 3 -0.238 -7.061 6.408 1.00 2.45 H new ATOM 40 N VAL A 4 1.994 -4.397 5.639 1.00 1.10 N ATOM 41 CA VAL A 4 1.693 -3.708 4.397 1.00 1.04 C ATOM 42 C VAL A 4 2.332 -4.464 3.231 1.00 1.04 C ATOM 43 O VAL A 4 2.865 -3.851 2.306 1.00 1.56 O ATOM 44 CB VAL A 4 2.147 -2.250 4.484 1.00 1.25 C ATOM 45 CG1 VAL A 4 1.276 -1.462 5.466 1.00 2.19 C ATOM 46 CG2 VAL A 4 3.625 -2.158 4.867 1.00 2.62 C ATOM 0 H VAL A 4 2.927 -4.807 5.684 1.00 1.10 H new ATOM 0 HA VAL A 4 0.617 -3.690 4.222 1.00 1.04 H new ATOM 0 HB VAL A 4 2.028 -1.803 3.497 1.00 1.25 H new ATOM 0 HG11 VAL A 4 1.620 -0.429 5.509 1.00 2.19 H new ATOM 0 HG12 VAL A 4 0.239 -1.486 5.132 1.00 2.19 H new ATOM 0 HG13 VAL A 4 1.348 -1.910 6.457 1.00 2.19 H new ATOM 0 HG21 VAL A 4 3.922 -1.111 4.922 1.00 2.62 H new ATOM 0 HG22 VAL A 4 3.780 -2.630 5.837 1.00 2.62 H new ATOM 0 HG23 VAL A 4 4.228 -2.667 4.115 1.00 2.62 H new ATOM 56 N LYS A 5 2.258 -5.784 3.311 1.00 1.09 N ATOM 57 CA LYS A 5 2.824 -6.630 2.274 1.00 1.33 C ATOM 58 C LYS A 5 2.511 -6.027 0.903 1.00 1.23 C ATOM 59 O LYS A 5 1.576 -5.238 0.766 1.00 1.32 O ATOM 60 CB LYS A 5 2.339 -8.073 2.436 1.00 1.65 C ATOM 61 CG LYS A 5 3.477 -8.984 2.899 1.00 2.13 C ATOM 62 CD LYS A 5 4.186 -9.626 1.704 1.00 2.45 C ATOM 63 CE LYS A 5 4.161 -11.152 1.806 1.00 3.31 C ATOM 64 NZ LYS A 5 5.050 -11.754 0.788 1.00 3.78 N ATOM 0 H LYS A 5 1.814 -6.289 4.078 1.00 1.09 H new ATOM 0 HA LYS A 5 3.909 -6.670 2.365 1.00 1.33 H new ATOM 0 HB2 LYS A 5 1.524 -8.108 3.159 1.00 1.65 H new ATOM 0 HB3 LYS A 5 1.941 -8.435 1.488 1.00 1.65 H new ATOM 0 HG2 LYS A 5 4.193 -8.408 3.485 1.00 2.13 H new ATOM 0 HG3 LYS A 5 3.082 -9.762 3.553 1.00 2.13 H new ATOM 0 HD2 LYS A 5 3.703 -9.312 0.779 1.00 2.45 H new ATOM 0 HD3 LYS A 5 5.218 -9.278 1.659 1.00 2.45 H new ATOM 0 HE2 LYS A 5 4.478 -11.461 2.802 1.00 3.31 H new ATOM 0 HE3 LYS A 5 3.142 -11.515 1.668 1.00 3.31 H new ATOM 0 HZ1 LYS A 5 5.021 -12.790 0.871 1.00 3.78 H new ATOM 0 HZ2 LYS A 5 4.731 -11.474 -0.161 1.00 3.78 H new ATOM 0 HZ3 LYS A 5 6.024 -11.422 0.938 1.00 3.78 H new ATOM 78 N ILE A 6 3.309 -6.421 -0.078 1.00 1.28 N ATOM 79 CA ILE A 6 3.128 -5.929 -1.433 1.00 1.28 C ATOM 80 C ILE A 6 2.066 -6.773 -2.140 1.00 1.10 C ATOM 81 O ILE A 6 2.379 -7.813 -2.719 1.00 1.42 O ATOM 82 CB ILE A 6 4.469 -5.884 -2.170 1.00 1.60 C ATOM 83 CG1 ILE A 6 5.587 -5.403 -1.243 1.00 1.95 C ATOM 84 CG2 ILE A 6 4.370 -5.033 -3.437 1.00 1.90 C ATOM 85 CD1 ILE A 6 5.278 -4.013 -0.685 1.00 2.05 C ATOM 0 H ILE A 6 4.083 -7.075 0.038 1.00 1.28 H new ATOM 0 HA ILE A 6 2.763 -4.902 -1.420 1.00 1.28 H new ATOM 0 HB ILE A 6 4.722 -6.897 -2.482 1.00 1.60 H new ATOM 0 HG12 ILE A 6 5.712 -6.109 -0.422 1.00 1.95 H new ATOM 0 HG13 ILE A 6 6.531 -5.378 -1.788 1.00 1.95 H new ATOM 0 HG21 ILE A 6 5.336 -5.018 -3.941 1.00 1.90 H new ATOM 0 HG22 ILE A 6 3.619 -5.458 -4.103 1.00 1.90 H new ATOM 0 HG23 ILE A 6 4.084 -4.016 -3.170 1.00 1.90 H new ATOM 0 HD11 ILE A 6 6.089 -3.696 -0.029 1.00 2.05 H new ATOM 0 HD12 ILE A 6 5.178 -3.305 -1.507 1.00 2.05 H new ATOM 0 HD13 ILE A 6 4.347 -4.047 -0.120 1.00 2.05 H new ATOM 97 N TYR A 7 0.833 -6.294 -2.071 1.00 0.85 N ATOM 98 CA TYR A 7 -0.277 -6.992 -2.697 1.00 0.71 C ATOM 99 C TYR A 7 -1.081 -6.049 -3.594 1.00 0.58 C ATOM 100 O TYR A 7 -0.971 -4.829 -3.477 1.00 0.59 O ATOM 101 CB TYR A 7 -1.171 -7.475 -1.554 1.00 0.80 C ATOM 102 CG TYR A 7 -0.730 -8.804 -0.939 1.00 1.17 C ATOM 103 CD1 TYR A 7 0.513 -8.913 -0.348 1.00 1.43 C ATOM 104 CD2 TYR A 7 -1.574 -9.895 -0.973 1.00 2.75 C ATOM 105 CE1 TYR A 7 0.929 -10.164 0.232 1.00 1.60 C ATOM 106 CE2 TYR A 7 -1.160 -11.146 -0.394 1.00 3.11 C ATOM 107 CZ TYR A 7 0.072 -11.219 0.179 1.00 1.97 C ATOM 108 OH TYR A 7 0.464 -12.401 0.727 1.00 2.38 O ATOM 0 H TYR A 7 0.578 -5.431 -1.591 1.00 0.85 H new ATOM 0 HA TYR A 7 0.086 -7.811 -3.318 1.00 0.71 H new ATOM 0 HB2 TYR A 7 -1.189 -6.714 -0.774 1.00 0.80 H new ATOM 0 HB3 TYR A 7 -2.191 -7.578 -1.923 1.00 0.80 H new ATOM 0 HD1 TYR A 7 1.174 -8.059 -0.321 1.00 1.43 H new ATOM 0 HD2 TYR A 7 -2.547 -9.810 -1.435 1.00 2.75 H new ATOM 0 HE1 TYR A 7 1.898 -10.262 0.698 1.00 1.60 H new ATOM 0 HE2 TYR A 7 -1.812 -12.007 -0.414 1.00 3.11 H new ATOM 0 HH TYR A 7 -0.249 -13.065 0.617 1.00 2.38 H new ATOM 118 N ASP A 8 -1.874 -6.649 -4.470 1.00 0.55 N ATOM 119 CA ASP A 8 -2.697 -5.878 -5.386 1.00 0.53 C ATOM 120 C ASP A 8 -4.061 -5.620 -4.745 1.00 0.69 C ATOM 121 O ASP A 8 -5.075 -5.551 -5.440 1.00 0.91 O ATOM 122 CB ASP A 8 -2.925 -6.638 -6.695 1.00 0.62 C ATOM 123 CG ASP A 8 -3.144 -8.144 -6.538 1.00 1.00 C ATOM 124 OD1 ASP A 8 -2.123 -8.859 -6.447 1.00 2.25 O ATOM 125 OD2 ASP A 8 -4.328 -8.545 -6.513 1.00 1.69 O ATOM 0 H ASP A 8 -1.964 -7.661 -4.565 1.00 0.55 H new ATOM 0 HA ASP A 8 -2.180 -4.942 -5.598 1.00 0.53 H new ATOM 0 HB2 ASP A 8 -3.791 -6.211 -7.200 1.00 0.62 H new ATOM 0 HB3 ASP A 8 -2.066 -6.477 -7.346 1.00 0.62 H new ATOM 130 N THR A 9 -4.045 -5.485 -3.428 1.00 0.75 N ATOM 131 CA THR A 9 -5.269 -5.235 -2.684 1.00 0.91 C ATOM 132 C THR A 9 -5.542 -3.733 -2.594 1.00 0.69 C ATOM 133 O THR A 9 -5.000 -3.052 -1.726 1.00 0.68 O ATOM 134 CB THR A 9 -5.139 -5.912 -1.319 1.00 1.20 C ATOM 135 OG1 THR A 9 -6.372 -5.619 -0.667 1.00 1.44 O ATOM 136 CG2 THR A 9 -4.083 -5.248 -0.434 1.00 1.21 C ATOM 0 H THR A 9 -3.203 -5.544 -2.855 1.00 0.75 H new ATOM 0 HA THR A 9 -6.134 -5.660 -3.193 1.00 0.91 H new ATOM 0 HB THR A 9 -4.887 -6.963 -1.458 1.00 1.20 H new ATOM 0 HG1 THR A 9 -7.102 -6.091 -1.120 1.00 1.44 H new ATOM 0 HG21 THR A 9 -4.031 -5.767 0.523 1.00 1.21 H new ATOM 0 HG22 THR A 9 -3.112 -5.298 -0.927 1.00 1.21 H new ATOM 0 HG23 THR A 9 -4.352 -4.205 -0.267 1.00 1.21 H new ATOM 144 N CYS A 10 -6.382 -3.261 -3.504 1.00 0.63 N ATOM 145 CA CYS A 10 -6.733 -1.852 -3.538 1.00 0.47 C ATOM 146 C CYS A 10 -8.105 -1.715 -4.201 1.00 0.62 C ATOM 147 O CYS A 10 -8.358 -2.318 -5.244 1.00 0.91 O ATOM 148 CB CYS A 10 -5.667 -1.020 -4.254 1.00 0.35 C ATOM 149 SG CYS A 10 -5.655 0.756 -3.812 1.00 0.43 S ATOM 0 H CYS A 10 -6.829 -3.830 -4.223 1.00 0.63 H new ATOM 0 HA CYS A 10 -6.781 -1.462 -2.521 1.00 0.47 H new ATOM 0 HB2 CYS A 10 -4.687 -1.442 -4.032 1.00 0.35 H new ATOM 0 HB3 CYS A 10 -5.817 -1.111 -5.330 1.00 0.35 H new ATOM 0 HG CYS A 10 -4.714 1.362 -4.474 1.00 0.43 H new ATOM 154 N ILE A 11 -8.955 -0.918 -3.571 1.00 0.55 N ATOM 155 CA ILE A 11 -10.295 -0.694 -4.088 1.00 0.73 C ATOM 156 C ILE A 11 -10.418 0.756 -4.561 1.00 0.79 C ATOM 157 O ILE A 11 -11.267 1.070 -5.394 1.00 1.04 O ATOM 158 CB ILE A 11 -11.344 -1.092 -3.047 1.00 0.78 C ATOM 159 CG1 ILE A 11 -11.280 -0.174 -1.825 1.00 0.72 C ATOM 160 CG2 ILE A 11 -11.203 -2.566 -2.664 1.00 0.95 C ATOM 161 CD1 ILE A 11 -12.237 1.010 -1.978 1.00 1.42 C ATOM 0 H ILE A 11 -8.742 -0.419 -2.707 1.00 0.55 H new ATOM 0 HA ILE A 11 -10.481 -1.330 -4.954 1.00 0.73 H new ATOM 0 HB ILE A 11 -12.331 -0.967 -3.492 1.00 0.78 H new ATOM 0 HG12 ILE A 11 -11.535 -0.738 -0.928 1.00 0.72 H new ATOM 0 HG13 ILE A 11 -10.262 0.192 -1.693 1.00 0.72 H new ATOM 0 HG21 ILE A 11 -11.960 -2.823 -1.923 1.00 0.95 H new ATOM 0 HG22 ILE A 11 -11.337 -3.187 -3.550 1.00 0.95 H new ATOM 0 HG23 ILE A 11 -10.212 -2.740 -2.246 1.00 0.95 H new ATOM 0 HD11 ILE A 11 -12.172 1.647 -1.096 1.00 1.42 H new ATOM 0 HD12 ILE A 11 -11.965 1.586 -2.862 1.00 1.42 H new ATOM 0 HD13 ILE A 11 -13.257 0.642 -2.085 1.00 1.42 H new ATOM 173 N GLY A 12 -9.559 1.600 -4.010 1.00 0.75 N ATOM 174 CA GLY A 12 -9.562 3.009 -4.366 1.00 0.96 C ATOM 175 C GLY A 12 -9.917 3.879 -3.158 1.00 0.91 C ATOM 176 O GLY A 12 -10.745 4.784 -3.263 1.00 1.14 O ATOM 0 H GLY A 12 -8.856 1.336 -3.320 1.00 0.75 H new ATOM 0 HA2 GLY A 12 -8.581 3.293 -4.748 1.00 0.96 H new ATOM 0 HA3 GLY A 12 -10.279 3.184 -5.168 1.00 0.96 H new ATOM 180 N CYS A 13 -9.277 3.574 -2.040 1.00 0.86 N ATOM 181 CA CYS A 13 -9.516 4.317 -0.814 1.00 0.89 C ATOM 182 C CYS A 13 -8.293 5.193 -0.537 1.00 1.04 C ATOM 183 O CYS A 13 -7.202 4.917 -1.032 1.00 1.36 O ATOM 184 CB CYS A 13 -9.828 3.386 0.360 1.00 0.81 C ATOM 185 SG CYS A 13 -8.438 3.120 1.519 1.00 0.79 S ATOM 0 H CYS A 13 -8.593 2.822 -1.957 1.00 0.86 H new ATOM 0 HA CYS A 13 -10.395 4.950 -0.935 1.00 0.89 H new ATOM 0 HB2 CYS A 13 -10.672 3.795 0.915 1.00 0.81 H new ATOM 0 HB3 CYS A 13 -10.144 2.420 -0.034 1.00 0.81 H new ATOM 0 HG CYS A 13 -8.280 1.846 1.722 1.00 0.79 H new ATOM 190 N THR A 14 -8.517 6.233 0.253 1.00 1.08 N ATOM 191 CA THR A 14 -7.447 7.151 0.603 1.00 1.29 C ATOM 192 C THR A 14 -6.844 6.778 1.959 1.00 1.10 C ATOM 193 O THR A 14 -6.771 7.611 2.861 1.00 1.70 O ATOM 194 CB THR A 14 -8.012 8.573 0.560 1.00 1.85 C ATOM 195 OG1 THR A 14 -6.965 9.378 1.098 1.00 2.40 O ATOM 196 CG2 THR A 14 -9.173 8.771 1.535 1.00 3.30 C ATOM 0 H THR A 14 -9.424 6.460 0.661 1.00 1.08 H new ATOM 0 HA THR A 14 -6.625 7.089 -0.110 1.00 1.29 H new ATOM 0 HB THR A 14 -8.346 8.801 -0.452 1.00 1.85 H new ATOM 0 HG1 THR A 14 -6.831 9.152 2.042 1.00 2.40 H new ATOM 0 HG21 THR A 14 -9.537 9.796 1.464 1.00 3.30 H new ATOM 0 HG22 THR A 14 -9.980 8.082 1.285 1.00 3.30 H new ATOM 0 HG23 THR A 14 -8.832 8.576 2.552 1.00 3.30 H new ATOM 204 N GLN A 15 -6.428 5.525 2.060 1.00 0.64 N ATOM 205 CA GLN A 15 -5.834 5.030 3.291 1.00 0.74 C ATOM 206 C GLN A 15 -4.577 4.213 2.983 1.00 0.93 C ATOM 207 O GLN A 15 -4.505 3.542 1.955 1.00 2.17 O ATOM 208 CB GLN A 15 -6.841 4.205 4.093 1.00 0.74 C ATOM 209 CG GLN A 15 -6.497 2.715 4.038 1.00 0.76 C ATOM 210 CD GLN A 15 -7.711 1.858 4.402 1.00 0.82 C ATOM 211 OE1 GLN A 15 -8.747 2.348 4.821 1.00 0.90 O ATOM 212 NE2 GLN A 15 -7.526 0.554 4.219 1.00 1.00 N ATOM 0 H GLN A 15 -6.490 4.837 1.310 1.00 0.64 H new ATOM 0 HA GLN A 15 -5.547 5.886 3.902 1.00 0.74 H new ATOM 0 HB2 GLN A 15 -6.849 4.542 5.130 1.00 0.74 H new ATOM 0 HB3 GLN A 15 -7.844 4.365 3.698 1.00 0.74 H new ATOM 0 HG2 GLN A 15 -6.151 2.455 3.038 1.00 0.76 H new ATOM 0 HG3 GLN A 15 -5.678 2.502 4.725 1.00 0.76 H new ATOM 0 HE21 GLN A 15 -6.633 0.210 3.865 1.00 1.00 H new ATOM 0 HE22 GLN A 15 -8.277 -0.103 4.433 1.00 1.00 H new ATOM 221 N CYS A 16 -3.618 4.299 3.893 1.00 0.94 N ATOM 222 CA CYS A 16 -2.368 3.575 3.732 1.00 0.77 C ATOM 223 C CYS A 16 -1.442 4.409 2.843 1.00 0.79 C ATOM 224 O CYS A 16 -0.281 4.627 3.182 1.00 1.08 O ATOM 225 CB CYS A 16 -2.594 2.173 3.164 1.00 0.58 C ATOM 226 SG CYS A 16 -2.301 2.016 1.364 1.00 0.56 S ATOM 0 H CYS A 16 -3.681 4.858 4.744 1.00 0.94 H new ATOM 0 HA CYS A 16 -1.902 3.429 4.706 1.00 0.77 H new ATOM 0 HB2 CYS A 16 -1.940 1.475 3.686 1.00 0.58 H new ATOM 0 HB3 CYS A 16 -3.619 1.870 3.379 1.00 0.58 H new ATOM 0 HG CYS A 16 -3.080 2.837 0.724 1.00 0.56 H new ATOM 231 N VAL A 17 -1.991 4.850 1.721 1.00 0.83 N ATOM 232 CA VAL A 17 -1.230 5.654 0.780 1.00 0.86 C ATOM 233 C VAL A 17 -1.436 7.137 1.099 1.00 0.76 C ATOM 234 O VAL A 17 -1.271 7.991 0.230 1.00 0.91 O ATOM 235 CB VAL A 17 -1.621 5.292 -0.654 1.00 1.13 C ATOM 236 CG1 VAL A 17 -0.886 6.177 -1.662 1.00 0.99 C ATOM 237 CG2 VAL A 17 -1.364 3.810 -0.935 1.00 1.77 C ATOM 0 H VAL A 17 -2.955 4.666 1.442 1.00 0.83 H new ATOM 0 HA VAL A 17 -0.164 5.446 0.875 1.00 0.86 H new ATOM 0 HB VAL A 17 -2.690 5.473 -0.766 1.00 1.13 H new ATOM 0 HG11 VAL A 17 -1.182 5.899 -2.674 1.00 0.99 H new ATOM 0 HG12 VAL A 17 -1.141 7.221 -1.483 1.00 0.99 H new ATOM 0 HG13 VAL A 17 0.190 6.042 -1.548 1.00 0.99 H new ATOM 0 HG21 VAL A 17 -1.650 3.579 -1.961 1.00 1.77 H new ATOM 0 HG22 VAL A 17 -0.305 3.592 -0.796 1.00 1.77 H new ATOM 0 HG23 VAL A 17 -1.953 3.202 -0.248 1.00 1.77 H new ATOM 247 N ARG A 18 -1.793 7.396 2.349 1.00 0.71 N ATOM 248 CA ARG A 18 -2.022 8.760 2.794 1.00 0.72 C ATOM 249 C ARG A 18 -1.302 9.015 4.119 1.00 0.60 C ATOM 250 O ARG A 18 -0.451 9.898 4.207 1.00 0.62 O ATOM 251 CB ARG A 18 -3.517 9.036 2.973 1.00 0.98 C ATOM 252 CG ARG A 18 -4.031 9.990 1.892 1.00 1.25 C ATOM 253 CD ARG A 18 -3.982 9.331 0.511 1.00 1.35 C ATOM 254 NE ARG A 18 -3.374 10.259 -0.469 1.00 1.38 N ATOM 255 CZ ARG A 18 -3.558 10.176 -1.794 1.00 2.12 C ATOM 256 NH1 ARG A 18 -4.332 9.209 -2.304 1.00 3.25 N ATOM 257 NH2 ARG A 18 -2.966 11.061 -2.608 1.00 2.10 N ATOM 0 H ARG A 18 -1.929 6.684 3.067 1.00 0.71 H new ATOM 0 HA ARG A 18 -1.628 9.429 2.029 1.00 0.72 H new ATOM 0 HB2 ARG A 18 -4.071 8.099 2.930 1.00 0.98 H new ATOM 0 HB3 ARG A 18 -3.696 9.467 3.958 1.00 0.98 H new ATOM 0 HG2 ARG A 18 -5.054 10.287 2.121 1.00 1.25 H new ATOM 0 HG3 ARG A 18 -3.429 10.898 1.887 1.00 1.25 H new ATOM 0 HD2 ARG A 18 -3.403 8.409 0.559 1.00 1.35 H new ATOM 0 HD3 ARG A 18 -4.988 9.060 0.192 1.00 1.35 H new ATOM 0 HE ARG A 18 -2.779 11.007 -0.114 1.00 1.38 H new ATOM 0 HH11 ARG A 18 -4.782 8.535 -1.684 1.00 3.25 H new ATOM 0 HH12 ARG A 18 -4.472 9.146 -3.312 1.00 3.25 H new ATOM 0 HH21 ARG A 18 -2.376 11.797 -2.219 1.00 2.10 H new ATOM 0 HH22 ARG A 18 -3.105 10.999 -3.617 1.00 2.10 H new ATOM 271 N ALA A 19 -1.669 8.225 5.117 1.00 0.65 N ATOM 272 CA ALA A 19 -1.068 8.353 6.434 1.00 0.80 C ATOM 273 C ALA A 19 0.455 8.383 6.293 1.00 0.99 C ATOM 274 O ALA A 19 1.114 9.280 6.818 1.00 2.57 O ATOM 275 CB ALA A 19 -1.548 7.209 7.328 1.00 0.76 C ATOM 0 H ALA A 19 -2.376 7.493 5.040 1.00 0.65 H new ATOM 0 HA ALA A 19 -1.374 9.286 6.907 1.00 0.80 H new ATOM 0 HB1 ALA A 19 -1.097 7.305 8.316 1.00 0.76 H new ATOM 0 HB2 ALA A 19 -2.633 7.249 7.419 1.00 0.76 H new ATOM 0 HB3 ALA A 19 -1.256 6.256 6.887 1.00 0.76 H new ATOM 281 N CYS A 20 0.972 7.392 5.581 1.00 1.22 N ATOM 282 CA CYS A 20 2.406 7.294 5.365 1.00 1.04 C ATOM 283 C CYS A 20 2.943 8.695 5.064 1.00 1.16 C ATOM 284 O CYS A 20 2.619 9.279 4.032 1.00 1.37 O ATOM 285 CB CYS A 20 2.744 6.302 4.250 1.00 0.95 C ATOM 286 SG CYS A 20 4.533 6.033 3.978 1.00 0.74 S ATOM 0 H CYS A 20 0.424 6.650 5.146 1.00 1.22 H new ATOM 0 HA CYS A 20 2.886 6.907 6.264 1.00 1.04 H new ATOM 0 HB2 CYS A 20 2.278 5.344 4.482 1.00 0.95 H new ATOM 0 HB3 CYS A 20 2.299 6.656 3.320 1.00 0.95 H new ATOM 0 HG CYS A 20 4.817 4.779 4.169 1.00 0.74 H new ATOM 291 N PRO A 21 3.777 9.205 6.010 1.00 1.10 N ATOM 292 CA PRO A 21 4.363 10.526 5.857 1.00 1.28 C ATOM 293 C PRO A 21 5.490 10.510 4.823 1.00 1.31 C ATOM 294 O PRO A 21 5.429 11.221 3.821 1.00 1.85 O ATOM 295 CB PRO A 21 4.838 10.910 7.249 1.00 1.27 C ATOM 296 CG PRO A 21 4.923 9.610 8.032 1.00 1.08 C ATOM 297 CD PRO A 21 4.183 8.541 7.246 1.00 0.97 C ATOM 0 HA PRO A 21 3.652 11.260 5.477 1.00 1.28 H new ATOM 0 HB2 PRO A 21 5.808 11.406 7.208 1.00 1.27 H new ATOM 0 HB3 PRO A 21 4.144 11.606 7.721 1.00 1.27 H new ATOM 0 HG2 PRO A 21 5.964 9.322 8.181 1.00 1.08 H new ATOM 0 HG3 PRO A 21 4.481 9.731 9.021 1.00 1.08 H new ATOM 0 HD2 PRO A 21 4.824 7.683 7.043 1.00 0.97 H new ATOM 0 HD3 PRO A 21 3.320 8.170 7.798 1.00 0.97 H new ATOM 305 N LEU A 22 6.492 9.689 5.100 1.00 0.96 N ATOM 306 CA LEU A 22 7.631 9.570 4.206 1.00 1.05 C ATOM 307 C LEU A 22 7.135 9.491 2.762 1.00 1.16 C ATOM 308 O LEU A 22 7.829 9.915 1.838 1.00 1.48 O ATOM 309 CB LEU A 22 8.515 8.392 4.619 1.00 0.98 C ATOM 310 CG LEU A 22 9.216 8.520 5.973 1.00 0.97 C ATOM 311 CD1 LEU A 22 8.413 7.822 7.073 1.00 1.61 C ATOM 312 CD2 LEU A 22 10.654 8.003 5.898 1.00 1.19 C ATOM 0 H LEU A 22 6.539 9.100 5.931 1.00 0.96 H new ATOM 0 HA LEU A 22 8.265 10.454 4.277 1.00 1.05 H new ATOM 0 HB2 LEU A 22 7.902 7.491 4.634 1.00 0.98 H new ATOM 0 HB3 LEU A 22 9.275 8.247 3.851 1.00 0.98 H new ATOM 0 HG LEU A 22 9.268 9.577 6.232 1.00 0.97 H new ATOM 0 HD11 LEU A 22 8.933 7.927 8.025 1.00 1.61 H new ATOM 0 HD12 LEU A 22 7.425 8.276 7.146 1.00 1.61 H new ATOM 0 HD13 LEU A 22 8.309 6.764 6.832 1.00 1.61 H new ATOM 0 HD21 LEU A 22 11.129 8.106 6.874 1.00 1.19 H new ATOM 0 HD22 LEU A 22 10.648 6.953 5.606 1.00 1.19 H new ATOM 0 HD23 LEU A 22 11.211 8.582 5.161 1.00 1.19 H new ATOM 324 N ASP A 23 5.937 8.945 2.610 1.00 1.51 N ATOM 325 CA ASP A 23 5.340 8.803 1.294 1.00 1.69 C ATOM 326 C ASP A 23 5.993 7.628 0.565 1.00 1.47 C ATOM 327 O ASP A 23 6.387 7.753 -0.593 1.00 2.09 O ATOM 328 CB ASP A 23 5.560 10.062 0.452 1.00 2.30 C ATOM 329 CG ASP A 23 4.364 10.483 -0.406 1.00 3.35 C ATOM 330 OD1 ASP A 23 3.443 9.650 -0.543 1.00 4.28 O ATOM 331 OD2 ASP A 23 4.400 11.629 -0.904 1.00 3.80 O ATOM 0 H ASP A 23 5.364 8.596 3.378 1.00 1.51 H new ATOM 0 HA ASP A 23 4.271 8.637 1.425 1.00 1.69 H new ATOM 0 HB2 ASP A 23 5.818 10.886 1.118 1.00 2.30 H new ATOM 0 HB3 ASP A 23 6.417 9.899 -0.201 1.00 2.30 H new ATOM 336 N VAL A 24 6.085 6.512 1.274 1.00 0.89 N ATOM 337 CA VAL A 24 6.683 5.314 0.709 1.00 1.00 C ATOM 338 C VAL A 24 5.670 4.628 -0.210 1.00 0.96 C ATOM 339 O VAL A 24 6.001 4.250 -1.333 1.00 1.65 O ATOM 340 CB VAL A 24 7.187 4.402 1.830 1.00 1.03 C ATOM 341 CG1 VAL A 24 7.628 3.046 1.276 1.00 1.78 C ATOM 342 CG2 VAL A 24 8.319 5.070 2.612 1.00 1.86 C ATOM 0 H VAL A 24 5.756 6.412 2.234 1.00 0.89 H new ATOM 0 HA VAL A 24 7.551 5.570 0.102 1.00 1.00 H new ATOM 0 HB VAL A 24 6.361 4.229 2.519 1.00 1.03 H new ATOM 0 HG11 VAL A 24 7.982 2.417 2.093 1.00 1.78 H new ATOM 0 HG12 VAL A 24 6.784 2.562 0.784 1.00 1.78 H new ATOM 0 HG13 VAL A 24 8.433 3.192 0.555 1.00 1.78 H new ATOM 0 HG21 VAL A 24 8.659 4.401 3.403 1.00 1.86 H new ATOM 0 HG22 VAL A 24 9.148 5.287 1.938 1.00 1.86 H new ATOM 0 HG23 VAL A 24 7.958 5.999 3.053 1.00 1.86 H new ATOM 352 N LEU A 25 4.456 4.488 0.301 1.00 0.76 N ATOM 353 CA LEU A 25 3.392 3.854 -0.459 1.00 0.66 C ATOM 354 C LEU A 25 3.074 4.706 -1.690 1.00 0.59 C ATOM 355 O LEU A 25 2.440 5.753 -1.577 1.00 0.71 O ATOM 356 CB LEU A 25 2.179 3.588 0.435 1.00 0.67 C ATOM 357 CG LEU A 25 2.334 2.459 1.457 1.00 0.71 C ATOM 358 CD1 LEU A 25 2.668 3.017 2.842 1.00 1.03 C ATOM 359 CD2 LEU A 25 1.091 1.567 1.483 1.00 0.86 C ATOM 0 H LEU A 25 4.185 4.803 1.233 1.00 0.76 H new ATOM 0 HA LEU A 25 3.712 2.877 -0.820 1.00 0.66 H new ATOM 0 HB2 LEU A 25 1.939 4.506 0.971 1.00 0.67 H new ATOM 0 HB3 LEU A 25 1.325 3.359 -0.203 1.00 0.67 H new ATOM 0 HG LEU A 25 3.172 1.833 1.150 1.00 0.71 H new ATOM 0 HD11 LEU A 25 2.773 2.195 3.550 1.00 1.03 H new ATOM 0 HD12 LEU A 25 3.603 3.576 2.793 1.00 1.03 H new ATOM 0 HD13 LEU A 25 1.867 3.679 3.171 1.00 1.03 H new ATOM 0 HD21 LEU A 25 1.228 0.773 2.217 1.00 0.86 H new ATOM 0 HD22 LEU A 25 0.220 2.164 1.752 1.00 0.86 H new ATOM 0 HD23 LEU A 25 0.938 1.127 0.498 1.00 0.86 H new ATOM 371 N GLU A 26 3.527 4.222 -2.837 1.00 0.50 N ATOM 372 CA GLU A 26 3.299 4.927 -4.088 1.00 0.49 C ATOM 373 C GLU A 26 2.516 4.041 -5.060 1.00 0.40 C ATOM 374 O GLU A 26 1.956 3.021 -4.662 1.00 0.40 O ATOM 375 CB GLU A 26 4.620 5.386 -4.707 1.00 0.63 C ATOM 376 CG GLU A 26 5.410 6.259 -3.729 1.00 0.71 C ATOM 377 CD GLU A 26 4.828 7.672 -3.661 1.00 1.58 C ATOM 378 OE1 GLU A 26 5.238 8.496 -4.506 1.00 2.08 O ATOM 379 OE2 GLU A 26 3.986 7.895 -2.764 1.00 2.94 O ATOM 0 H GLU A 26 4.050 3.351 -2.927 1.00 0.50 H new ATOM 0 HA GLU A 26 2.706 5.817 -3.879 1.00 0.49 H new ATOM 0 HB2 GLU A 26 5.216 4.517 -4.987 1.00 0.63 H new ATOM 0 HB3 GLU A 26 4.422 5.945 -5.621 1.00 0.63 H new ATOM 0 HG2 GLU A 26 5.393 5.807 -2.737 1.00 0.71 H new ATOM 0 HG3 GLU A 26 6.454 6.306 -4.040 1.00 0.71 H new ATOM 386 N MET A 27 2.502 4.464 -6.315 1.00 0.45 N ATOM 387 CA MET A 27 1.798 3.722 -7.347 1.00 0.41 C ATOM 388 C MET A 27 2.701 2.656 -7.970 1.00 0.41 C ATOM 389 O MET A 27 3.862 2.923 -8.276 1.00 0.47 O ATOM 390 CB MET A 27 1.322 4.688 -8.434 1.00 0.49 C ATOM 391 CG MET A 27 2.509 5.326 -9.159 1.00 1.16 C ATOM 392 SD MET A 27 2.568 4.758 -10.850 1.00 1.95 S ATOM 393 CE MET A 27 2.640 6.326 -11.701 1.00 2.73 C ATOM 0 H MET A 27 2.967 5.311 -6.641 1.00 0.45 H new ATOM 0 HA MET A 27 0.943 3.224 -6.891 1.00 0.41 H new ATOM 0 HB2 MET A 27 0.697 4.155 -9.151 1.00 0.49 H new ATOM 0 HB3 MET A 27 0.703 5.466 -7.988 1.00 0.49 H new ATOM 0 HG2 MET A 27 2.420 6.412 -9.134 1.00 1.16 H new ATOM 0 HG3 MET A 27 3.438 5.071 -8.648 1.00 1.16 H new ATOM 0 HE1 MET A 27 2.682 6.155 -12.777 1.00 2.73 H new ATOM 0 HE2 MET A 27 1.752 6.911 -11.461 1.00 2.73 H new ATOM 0 HE3 MET A 27 3.530 6.871 -11.386 1.00 2.73 H new ATOM 403 N VAL A 28 2.134 1.471 -8.140 1.00 0.38 N ATOM 404 CA VAL A 28 2.873 0.364 -8.721 1.00 0.41 C ATOM 405 C VAL A 28 2.088 -0.203 -9.905 1.00 0.42 C ATOM 406 O VAL A 28 0.922 0.137 -10.101 1.00 0.39 O ATOM 407 CB VAL A 28 3.177 -0.684 -7.648 1.00 0.42 C ATOM 408 CG1 VAL A 28 3.407 -0.023 -6.287 1.00 0.46 C ATOM 409 CG2 VAL A 28 2.060 -1.727 -7.569 1.00 0.41 C ATOM 0 H VAL A 28 1.171 1.253 -7.885 1.00 0.38 H new ATOM 0 HA VAL A 28 3.835 0.706 -9.103 1.00 0.41 H new ATOM 0 HB VAL A 28 4.096 -1.198 -7.931 1.00 0.42 H new ATOM 0 HG11 VAL A 28 3.621 -0.789 -5.542 1.00 0.46 H new ATOM 0 HG12 VAL A 28 4.251 0.664 -6.354 1.00 0.46 H new ATOM 0 HG13 VAL A 28 2.513 0.528 -5.994 1.00 0.46 H new ATOM 0 HG21 VAL A 28 2.301 -2.460 -6.799 1.00 0.41 H new ATOM 0 HG22 VAL A 28 1.120 -1.235 -7.320 1.00 0.41 H new ATOM 0 HG23 VAL A 28 1.963 -2.230 -8.531 1.00 0.41 H new ATOM 419 N PRO A 29 2.774 -1.083 -10.682 1.00 0.49 N ATOM 420 CA PRO A 29 2.153 -1.701 -11.841 1.00 0.53 C ATOM 421 C PRO A 29 1.167 -2.791 -11.419 1.00 0.50 C ATOM 422 O PRO A 29 1.560 -3.786 -10.811 1.00 0.53 O ATOM 423 CB PRO A 29 3.310 -2.235 -12.670 1.00 0.63 C ATOM 424 CG PRO A 29 4.500 -2.309 -11.726 1.00 0.64 C ATOM 425 CD PRO A 29 4.156 -1.511 -10.479 1.00 0.56 C ATOM 0 HA PRO A 29 1.555 -0.999 -12.422 1.00 0.53 H new ATOM 0 HB2 PRO A 29 3.076 -3.217 -13.081 1.00 0.63 H new ATOM 0 HB3 PRO A 29 3.521 -1.579 -13.514 1.00 0.63 H new ATOM 0 HG2 PRO A 29 4.719 -3.345 -11.468 1.00 0.64 H new ATOM 0 HG3 PRO A 29 5.392 -1.905 -12.204 1.00 0.64 H new ATOM 0 HD2 PRO A 29 4.254 -2.119 -9.580 1.00 0.56 H new ATOM 0 HD3 PRO A 29 4.822 -0.656 -10.360 1.00 0.56 H new ATOM 433 N TRP A 30 -0.095 -2.567 -11.756 1.00 0.49 N ATOM 434 CA TRP A 30 -1.140 -3.519 -11.419 1.00 0.49 C ATOM 435 C TRP A 30 -1.907 -3.851 -12.701 1.00 0.69 C ATOM 436 O TRP A 30 -1.347 -4.430 -13.631 1.00 1.65 O ATOM 437 CB TRP A 30 -2.040 -2.974 -10.308 1.00 0.39 C ATOM 438 CG TRP A 30 -3.228 -3.877 -9.971 1.00 0.43 C ATOM 439 CD1 TRP A 30 -4.517 -3.534 -9.848 1.00 0.48 C ATOM 440 CD2 TRP A 30 -3.183 -5.297 -9.717 1.00 0.48 C ATOM 441 NE1 TRP A 30 -5.303 -4.623 -9.534 1.00 0.55 N ATOM 442 CE2 TRP A 30 -4.467 -5.730 -9.452 1.00 0.56 C ATOM 443 CE3 TRP A 30 -2.095 -6.187 -9.710 1.00 0.50 C ATOM 444 CZ2 TRP A 30 -4.782 -7.062 -9.161 1.00 0.66 C ATOM 445 CZ3 TRP A 30 -2.426 -7.515 -9.417 1.00 0.61 C ATOM 446 CH2 TRP A 30 -3.713 -7.967 -9.149 1.00 0.68 C ATOM 0 H TRP A 30 -0.417 -1.740 -12.259 1.00 0.49 H new ATOM 0 HA TRP A 30 -0.711 -4.439 -11.021 1.00 0.49 H new ATOM 0 HB2 TRP A 30 -1.442 -2.827 -9.409 1.00 0.39 H new ATOM 0 HB3 TRP A 30 -2.414 -1.994 -10.605 1.00 0.39 H new ATOM 0 HD1 TRP A 30 -4.894 -2.530 -9.978 1.00 0.48 H new ATOM 0 HE1 TRP A 30 -6.313 -4.617 -9.389 1.00 0.55 H new ATOM 0 HE3 TRP A 30 -1.083 -5.871 -9.915 1.00 0.50 H new ATOM 0 HZ2 TRP A 30 -5.795 -7.375 -8.957 1.00 0.66 H new ATOM 0 HZ3 TRP A 30 -1.625 -8.239 -9.398 1.00 0.61 H new ATOM 0 HH2 TRP A 30 -3.888 -9.011 -8.933 1.00 0.68 H new ATOM 457 N ASP A 31 -3.176 -3.472 -12.708 1.00 0.97 N ATOM 458 CA ASP A 31 -4.026 -3.723 -13.859 1.00 1.02 C ATOM 459 C ASP A 31 -5.487 -3.490 -13.470 1.00 1.37 C ATOM 460 O ASP A 31 -6.189 -2.716 -14.120 1.00 2.90 O ATOM 461 CB ASP A 31 -3.890 -5.170 -14.340 1.00 0.83 C ATOM 462 CG ASP A 31 -3.691 -5.335 -15.847 1.00 1.02 C ATOM 463 OD1 ASP A 31 -4.715 -5.293 -16.563 1.00 1.34 O ATOM 464 OD2 ASP A 31 -2.520 -5.500 -16.251 1.00 2.35 O ATOM 0 H ASP A 31 -3.637 -2.993 -11.934 1.00 0.97 H new ATOM 0 HA ASP A 31 -3.720 -3.047 -14.657 1.00 1.02 H new ATOM 0 HB2 ASP A 31 -3.047 -5.630 -13.825 1.00 0.83 H new ATOM 0 HB3 ASP A 31 -4.783 -5.721 -14.044 1.00 0.83 H new ATOM 469 N GLY A 32 -5.901 -4.173 -12.414 1.00 0.68 N ATOM 470 CA GLY A 32 -7.266 -4.049 -11.931 1.00 0.69 C ATOM 471 C GLY A 32 -7.619 -2.586 -11.653 1.00 0.75 C ATOM 472 O GLY A 32 -8.791 -2.243 -11.512 1.00 0.78 O ATOM 0 H GLY A 32 -5.316 -4.814 -11.879 1.00 0.68 H new ATOM 0 HA2 GLY A 32 -7.955 -4.459 -12.669 1.00 0.69 H new ATOM 0 HA3 GLY A 32 -7.388 -4.636 -11.020 1.00 0.69 H new ATOM 476 N CYS A 33 -6.583 -1.764 -11.584 1.00 0.86 N ATOM 477 CA CYS A 33 -6.769 -0.346 -11.327 1.00 0.97 C ATOM 478 C CYS A 33 -7.191 0.329 -12.633 1.00 0.97 C ATOM 479 O CYS A 33 -6.898 -0.172 -13.717 1.00 1.01 O ATOM 480 CB CYS A 33 -5.510 0.292 -10.736 1.00 1.10 C ATOM 481 SG CYS A 33 -5.758 0.635 -8.955 1.00 1.42 S ATOM 0 H CYS A 33 -5.612 -2.052 -11.702 1.00 0.86 H new ATOM 0 HA CYS A 33 -7.551 -0.210 -10.580 1.00 0.97 H new ATOM 0 HB2 CYS A 33 -4.657 -0.374 -10.871 1.00 1.10 H new ATOM 0 HB3 CYS A 33 -5.279 1.217 -11.264 1.00 1.10 H new ATOM 0 HG CYS A 33 -4.664 1.125 -8.451 1.00 1.42 H new ATOM 487 N LYS A 34 -7.872 1.456 -12.487 1.00 0.95 N ATOM 488 CA LYS A 34 -8.338 2.204 -13.642 1.00 0.97 C ATOM 489 C LYS A 34 -7.139 2.585 -14.515 1.00 0.95 C ATOM 490 O LYS A 34 -7.279 2.765 -15.723 1.00 0.98 O ATOM 491 CB LYS A 34 -9.181 3.401 -13.201 1.00 1.01 C ATOM 492 CG LYS A 34 -10.657 3.190 -13.546 1.00 1.03 C ATOM 493 CD LYS A 34 -11.348 2.321 -12.494 1.00 2.80 C ATOM 494 CE LYS A 34 -11.289 0.841 -12.880 1.00 4.32 C ATOM 495 NZ LYS A 34 -12.248 0.056 -12.071 1.00 6.12 N ATOM 0 H LYS A 34 -8.112 1.869 -11.586 1.00 0.95 H new ATOM 0 HA LYS A 34 -8.997 1.588 -14.254 1.00 0.97 H new ATOM 0 HB2 LYS A 34 -9.073 3.550 -12.127 1.00 1.01 H new ATOM 0 HB3 LYS A 34 -8.816 4.306 -13.687 1.00 1.01 H new ATOM 0 HG2 LYS A 34 -11.160 4.155 -13.613 1.00 1.03 H new ATOM 0 HG3 LYS A 34 -10.741 2.718 -14.525 1.00 1.03 H new ATOM 0 HD2 LYS A 34 -10.870 2.467 -11.525 1.00 2.80 H new ATOM 0 HD3 LYS A 34 -12.387 2.631 -12.387 1.00 2.80 H new ATOM 0 HE2 LYS A 34 -11.518 0.726 -13.939 1.00 4.32 H new ATOM 0 HE3 LYS A 34 -10.279 0.460 -12.729 1.00 4.32 H new ATOM 0 HZ1 LYS A 34 -12.195 -0.946 -12.345 1.00 6.12 H new ATOM 0 HZ2 LYS A 34 -12.012 0.152 -11.063 1.00 6.12 H new ATOM 0 HZ3 LYS A 34 -13.212 0.410 -12.236 1.00 6.12 H new ATOM 509 N ALA A 35 -5.989 2.695 -13.867 1.00 0.92 N ATOM 510 CA ALA A 35 -4.766 3.051 -14.569 1.00 0.92 C ATOM 511 C ALA A 35 -3.803 1.862 -14.541 1.00 0.90 C ATOM 512 O ALA A 35 -2.614 2.016 -14.817 1.00 0.97 O ATOM 513 CB ALA A 35 -4.162 4.306 -13.937 1.00 0.92 C ATOM 0 H ALA A 35 -5.877 2.544 -12.864 1.00 0.92 H new ATOM 0 HA ALA A 35 -4.975 3.281 -15.614 1.00 0.92 H new ATOM 0 HB1 ALA A 35 -3.245 4.573 -14.463 1.00 0.92 H new ATOM 0 HB2 ALA A 35 -4.874 5.128 -14.009 1.00 0.92 H new ATOM 0 HB3 ALA A 35 -3.935 4.112 -12.889 1.00 0.92 H new ATOM 519 N GLY A 36 -4.352 0.704 -14.205 1.00 0.84 N ATOM 520 CA GLY A 36 -3.556 -0.509 -14.137 1.00 0.83 C ATOM 521 C GLY A 36 -2.373 -0.336 -13.183 1.00 0.72 C ATOM 522 O GLY A 36 -1.282 -0.842 -13.445 1.00 0.72 O ATOM 0 H GLY A 36 -5.338 0.580 -13.977 1.00 0.84 H new ATOM 0 HA2 GLY A 36 -4.179 -1.339 -13.803 1.00 0.83 H new ATOM 0 HA3 GLY A 36 -3.191 -0.765 -15.132 1.00 0.83 H new ATOM 526 N GLN A 37 -2.627 0.380 -12.099 1.00 0.70 N ATOM 527 CA GLN A 37 -1.596 0.626 -11.105 1.00 0.60 C ATOM 528 C GLN A 37 -2.204 0.639 -9.700 1.00 0.52 C ATOM 529 O GLN A 37 -3.110 1.422 -9.420 1.00 0.61 O ATOM 530 CB GLN A 37 -0.856 1.933 -11.395 1.00 0.70 C ATOM 531 CG GLN A 37 -1.839 3.094 -11.559 1.00 0.83 C ATOM 532 CD GLN A 37 -1.657 4.128 -10.447 1.00 0.85 C ATOM 533 OE1 GLN A 37 -0.798 4.993 -10.501 1.00 0.89 O ATOM 534 NE2 GLN A 37 -2.512 3.993 -9.437 1.00 0.85 N ATOM 0 H GLN A 37 -3.533 0.798 -11.886 1.00 0.70 H new ATOM 0 HA GLN A 37 -0.869 -0.184 -11.156 1.00 0.60 H new ATOM 0 HB2 GLN A 37 -0.163 2.151 -10.583 1.00 0.70 H new ATOM 0 HB3 GLN A 37 -0.261 1.825 -12.302 1.00 0.70 H new ATOM 0 HG2 GLN A 37 -1.689 3.568 -12.529 1.00 0.83 H new ATOM 0 HG3 GLN A 37 -2.861 2.715 -11.544 1.00 0.83 H new ATOM 0 HE21 GLN A 37 -3.207 3.247 -9.454 1.00 0.85 H new ATOM 0 HE22 GLN A 37 -2.472 4.636 -8.646 1.00 0.85 H new ATOM 543 N ILE A 38 -1.680 -0.237 -8.856 1.00 0.41 N ATOM 544 CA ILE A 38 -2.161 -0.336 -7.488 1.00 0.41 C ATOM 545 C ILE A 38 -1.189 0.393 -6.557 1.00 0.36 C ATOM 546 O ILE A 38 0.026 0.278 -6.709 1.00 0.34 O ATOM 547 CB ILE A 38 -2.395 -1.799 -7.107 1.00 0.41 C ATOM 548 CG1 ILE A 38 -3.545 -1.927 -6.104 1.00 0.60 C ATOM 549 CG2 ILE A 38 -1.109 -2.445 -6.590 1.00 0.40 C ATOM 550 CD1 ILE A 38 -4.718 -2.699 -6.709 1.00 0.66 C ATOM 0 H ILE A 38 -0.928 -0.884 -9.092 1.00 0.41 H new ATOM 0 HA ILE A 38 -3.129 0.155 -7.388 1.00 0.41 H new ATOM 0 HB ILE A 38 -2.688 -2.343 -8.005 1.00 0.41 H new ATOM 0 HG12 ILE A 38 -3.194 -2.437 -5.207 1.00 0.60 H new ATOM 0 HG13 ILE A 38 -3.877 -0.935 -5.798 1.00 0.60 H new ATOM 0 HG21 ILE A 38 -1.304 -3.484 -6.327 1.00 0.40 H new ATOM 0 HG22 ILE A 38 -0.344 -2.405 -7.366 1.00 0.40 H new ATOM 0 HG23 ILE A 38 -0.760 -1.907 -5.709 1.00 0.40 H new ATOM 0 HD11 ILE A 38 -5.521 -2.775 -5.975 1.00 0.66 H new ATOM 0 HD12 ILE A 38 -5.082 -2.174 -7.592 1.00 0.66 H new ATOM 0 HD13 ILE A 38 -4.389 -3.699 -6.991 1.00 0.66 H new ATOM 562 N ALA A 39 -1.761 1.127 -5.614 1.00 0.47 N ATOM 563 CA ALA A 39 -0.961 1.875 -4.659 1.00 0.45 C ATOM 564 C ALA A 39 -0.284 0.900 -3.694 1.00 0.43 C ATOM 565 O ALA A 39 -0.950 0.262 -2.880 1.00 0.50 O ATOM 566 CB ALA A 39 -1.847 2.891 -3.936 1.00 0.52 C ATOM 0 H ALA A 39 -2.769 1.220 -5.491 1.00 0.47 H new ATOM 0 HA ALA A 39 -0.176 2.433 -5.169 1.00 0.45 H new ATOM 0 HB1 ALA A 39 -1.247 3.452 -3.220 1.00 0.52 H new ATOM 0 HB2 ALA A 39 -2.281 3.578 -4.663 1.00 0.52 H new ATOM 0 HB3 ALA A 39 -2.645 2.368 -3.410 1.00 0.52 H new ATOM 572 N SER A 40 1.033 0.814 -3.817 1.00 0.43 N ATOM 573 CA SER A 40 1.808 -0.072 -2.966 1.00 0.45 C ATOM 574 C SER A 40 3.285 0.325 -3.003 1.00 0.44 C ATOM 575 O SER A 40 3.686 1.159 -3.813 1.00 0.75 O ATOM 576 CB SER A 40 1.640 -1.532 -3.393 1.00 0.57 C ATOM 577 OG SER A 40 0.337 -2.028 -3.096 1.00 1.04 O ATOM 0 H SER A 40 1.583 1.344 -4.494 1.00 0.43 H new ATOM 0 HA SER A 40 1.438 0.025 -1.945 1.00 0.45 H new ATOM 0 HB2 SER A 40 1.827 -1.621 -4.463 1.00 0.57 H new ATOM 0 HB3 SER A 40 2.386 -2.146 -2.888 1.00 0.57 H new ATOM 0 HG SER A 40 -0.179 -1.336 -2.632 1.00 1.04 H new ATOM 583 N SER A 41 4.053 -0.291 -2.118 1.00 0.45 N ATOM 584 CA SER A 41 5.477 -0.013 -2.039 1.00 0.51 C ATOM 585 C SER A 41 6.149 -0.343 -3.373 1.00 1.00 C ATOM 586 O SER A 41 5.985 -1.444 -3.899 1.00 1.88 O ATOM 587 CB SER A 41 6.131 -0.804 -0.904 1.00 1.09 C ATOM 588 OG SER A 41 7.315 -1.471 -1.333 1.00 3.19 O ATOM 0 H SER A 41 3.716 -0.983 -1.448 1.00 0.45 H new ATOM 0 HA SER A 41 5.607 1.048 -1.827 1.00 0.51 H new ATOM 0 HB2 SER A 41 6.372 -0.129 -0.083 1.00 1.09 H new ATOM 0 HB3 SER A 41 5.422 -1.536 -0.517 1.00 1.09 H new ATOM 0 HG SER A 41 8.053 -1.248 -0.728 1.00 3.19 H new ATOM 594 N PRO A 42 6.911 0.655 -3.896 1.00 1.05 N ATOM 595 CA PRO A 42 7.608 0.481 -5.158 1.00 1.59 C ATOM 596 C PRO A 42 8.837 -0.415 -4.987 1.00 1.17 C ATOM 597 O PRO A 42 8.994 -1.402 -5.702 1.00 2.05 O ATOM 598 CB PRO A 42 7.957 1.889 -5.612 1.00 2.25 C ATOM 599 CG PRO A 42 7.858 2.763 -4.373 1.00 2.35 C ATOM 600 CD PRO A 42 7.128 1.970 -3.301 1.00 1.60 C ATOM 0 HA PRO A 42 7.000 -0.026 -5.908 1.00 1.59 H new ATOM 0 HB2 PRO A 42 8.960 1.925 -6.036 1.00 2.25 H new ATOM 0 HB3 PRO A 42 7.271 2.231 -6.387 1.00 2.25 H new ATOM 0 HG2 PRO A 42 8.851 3.049 -4.027 1.00 2.35 H new ATOM 0 HG3 PRO A 42 7.322 3.685 -4.598 1.00 2.35 H new ATOM 0 HD2 PRO A 42 7.720 1.899 -2.389 1.00 1.60 H new ATOM 0 HD3 PRO A 42 6.184 2.444 -3.032 1.00 1.60 H new ATOM 608 N ARG A 43 9.677 -0.035 -4.035 1.00 0.67 N ATOM 609 CA ARG A 43 10.888 -0.791 -3.761 1.00 1.37 C ATOM 610 C ARG A 43 11.317 -0.596 -2.305 1.00 1.55 C ATOM 611 O ARG A 43 12.472 -0.835 -1.957 1.00 2.91 O ATOM 612 CB ARG A 43 12.028 -0.358 -4.685 1.00 1.99 C ATOM 613 CG ARG A 43 11.661 -0.584 -6.152 1.00 1.95 C ATOM 614 CD ARG A 43 12.808 -0.165 -7.075 1.00 1.64 C ATOM 615 NE ARG A 43 12.416 -0.359 -8.489 1.00 2.35 N ATOM 616 CZ ARG A 43 13.211 -0.084 -9.532 1.00 3.17 C ATOM 617 NH1 ARG A 43 14.444 0.398 -9.327 1.00 3.45 N ATOM 618 NH2 ARG A 43 12.771 -0.292 -10.782 1.00 4.30 N ATOM 0 H ARG A 43 9.543 0.786 -3.444 1.00 0.67 H new ATOM 0 HA ARG A 43 10.670 -1.844 -3.941 1.00 1.37 H new ATOM 0 HB2 ARG A 43 12.253 0.696 -4.521 1.00 1.99 H new ATOM 0 HB3 ARG A 43 12.931 -0.918 -4.442 1.00 1.99 H new ATOM 0 HG2 ARG A 43 11.425 -1.636 -6.314 1.00 1.95 H new ATOM 0 HG3 ARG A 43 10.765 -0.015 -6.398 1.00 1.95 H new ATOM 0 HD2 ARG A 43 13.064 0.880 -6.900 1.00 1.64 H new ATOM 0 HD3 ARG A 43 13.699 -0.753 -6.852 1.00 1.64 H new ATOM 0 HE ARG A 43 11.483 -0.724 -8.681 1.00 2.35 H new ATOM 0 HH11 ARG A 43 14.778 0.556 -8.376 1.00 3.45 H new ATOM 0 HH12 ARG A 43 15.048 0.607 -10.122 1.00 3.45 H new ATOM 0 HH21 ARG A 43 11.832 -0.659 -10.938 1.00 4.30 H new ATOM 0 HH22 ARG A 43 13.375 -0.083 -11.577 1.00 4.30 H new ATOM 632 N THR A 44 10.363 -0.164 -1.494 1.00 0.75 N ATOM 633 CA THR A 44 10.628 0.065 -0.084 1.00 0.69 C ATOM 634 C THR A 44 11.974 0.769 0.098 1.00 0.83 C ATOM 635 O THR A 44 12.583 0.685 1.163 1.00 0.98 O ATOM 636 CB THR A 44 10.544 -1.280 0.639 1.00 0.93 C ATOM 637 OG1 THR A 44 9.252 -1.778 0.299 1.00 1.18 O ATOM 638 CG2 THR A 44 10.495 -1.127 2.161 1.00 1.10 C ATOM 0 H THR A 44 9.406 0.033 -1.786 1.00 0.75 H new ATOM 0 HA THR A 44 9.885 0.732 0.354 1.00 0.69 H new ATOM 0 HB THR A 44 11.403 -1.893 0.364 1.00 0.93 H new ATOM 0 HG1 THR A 44 9.115 -2.650 0.726 1.00 1.18 H new ATOM 0 HG21 THR A 44 10.436 -2.112 2.624 1.00 1.10 H new ATOM 0 HG22 THR A 44 11.395 -0.618 2.505 1.00 1.10 H new ATOM 0 HG23 THR A 44 9.619 -0.542 2.440 1.00 1.10 H new ATOM 646 N GLU A 45 12.397 1.449 -0.957 1.00 1.10 N ATOM 647 CA GLU A 45 13.660 2.168 -0.927 1.00 1.51 C ATOM 648 C GLU A 45 13.701 3.120 0.270 1.00 1.49 C ATOM 649 O GLU A 45 14.769 3.389 0.818 1.00 1.71 O ATOM 650 CB GLU A 45 13.892 2.923 -2.237 1.00 1.93 C ATOM 651 CG GLU A 45 12.806 3.977 -2.462 1.00 2.17 C ATOM 652 CD GLU A 45 13.255 5.017 -3.491 1.00 2.69 C ATOM 653 OE1 GLU A 45 14.372 5.548 -3.309 1.00 2.39 O ATOM 654 OE2 GLU A 45 12.472 5.256 -4.435 1.00 4.03 O ATOM 0 H GLU A 45 11.888 1.518 -1.838 1.00 1.10 H new ATOM 0 HA GLU A 45 14.466 1.443 -0.816 1.00 1.51 H new ATOM 0 HB2 GLU A 45 14.871 3.403 -2.216 1.00 1.93 H new ATOM 0 HB3 GLU A 45 13.899 2.220 -3.070 1.00 1.93 H new ATOM 0 HG2 GLU A 45 11.891 3.494 -2.804 1.00 2.17 H new ATOM 0 HG3 GLU A 45 12.573 4.471 -1.519 1.00 2.17 H new ATOM 661 N ASP A 46 12.524 3.603 0.640 1.00 1.30 N ATOM 662 CA ASP A 46 12.411 4.520 1.762 1.00 1.32 C ATOM 663 C ASP A 46 11.908 3.758 2.989 1.00 0.89 C ATOM 664 O ASP A 46 11.917 2.529 3.008 1.00 1.85 O ATOM 665 CB ASP A 46 11.415 5.642 1.459 1.00 1.81 C ATOM 666 CG ASP A 46 12.022 7.045 1.389 1.00 2.52 C ATOM 667 OD1 ASP A 46 12.917 7.233 0.537 1.00 2.78 O ATOM 668 OD2 ASP A 46 11.577 7.896 2.188 1.00 3.56 O ATOM 0 H ASP A 46 11.641 3.377 0.183 1.00 1.30 H new ATOM 0 HA ASP A 46 13.395 4.952 1.945 1.00 1.32 H new ATOM 0 HB2 ASP A 46 10.926 5.426 0.509 1.00 1.81 H new ATOM 0 HB3 ASP A 46 10.640 5.636 2.225 1.00 1.81 H new ATOM 673 N CYS A 47 11.479 4.520 3.984 1.00 1.24 N ATOM 674 CA CYS A 47 10.972 3.933 5.213 1.00 0.86 C ATOM 675 C CYS A 47 12.163 3.433 6.034 1.00 1.37 C ATOM 676 O CYS A 47 12.975 2.651 5.542 1.00 1.72 O ATOM 677 CB CYS A 47 9.965 2.816 4.931 1.00 0.70 C ATOM 678 SG CYS A 47 9.106 2.166 6.412 1.00 1.10 S ATOM 0 H CYS A 47 11.472 5.540 3.964 1.00 1.24 H new ATOM 0 HA CYS A 47 10.430 4.687 5.783 1.00 0.86 H new ATOM 0 HB2 CYS A 47 9.219 3.187 4.229 1.00 0.70 H new ATOM 0 HB3 CYS A 47 10.484 1.994 4.439 1.00 0.70 H new ATOM 0 HG CYS A 47 8.278 1.229 6.057 1.00 1.10 H new ATOM 683 N VAL A 48 12.228 3.905 7.270 1.00 1.64 N ATOM 684 CA VAL A 48 13.306 3.517 8.163 1.00 2.29 C ATOM 685 C VAL A 48 12.713 2.952 9.455 1.00 2.20 C ATOM 686 O VAL A 48 13.270 3.146 10.534 1.00 2.65 O ATOM 687 CB VAL A 48 14.241 4.704 8.403 1.00 2.80 C ATOM 688 CG1 VAL A 48 13.471 5.905 8.959 1.00 2.96 C ATOM 689 CG2 VAL A 48 15.394 4.316 9.330 1.00 3.58 C ATOM 0 H VAL A 48 11.552 4.553 7.674 1.00 1.64 H new ATOM 0 HA VAL A 48 13.911 2.731 7.712 1.00 2.29 H new ATOM 0 HB VAL A 48 14.667 4.994 7.442 1.00 2.80 H new ATOM 0 HG11 VAL A 48 14.159 6.735 9.121 1.00 2.96 H new ATOM 0 HG12 VAL A 48 12.701 6.205 8.248 1.00 2.96 H new ATOM 0 HG13 VAL A 48 13.004 5.631 9.905 1.00 2.96 H new ATOM 0 HG21 VAL A 48 16.043 5.178 9.484 1.00 3.58 H new ATOM 0 HG22 VAL A 48 14.995 3.987 10.289 1.00 3.58 H new ATOM 0 HG23 VAL A 48 15.967 3.506 8.879 1.00 3.58 H new ATOM 699 N GLY A 49 11.591 2.264 9.303 1.00 1.90 N ATOM 700 CA GLY A 49 10.916 1.671 10.444 1.00 2.13 C ATOM 701 C GLY A 49 10.102 2.718 11.207 1.00 1.67 C ATOM 702 O GLY A 49 10.575 3.276 12.196 1.00 1.85 O ATOM 0 H GLY A 49 11.132 2.104 8.406 1.00 1.90 H new ATOM 0 HA2 GLY A 49 10.258 0.870 10.106 1.00 2.13 H new ATOM 0 HA3 GLY A 49 11.651 1.220 11.111 1.00 2.13 H new ATOM 706 N CYS A 50 8.895 2.955 10.717 1.00 1.41 N ATOM 707 CA CYS A 50 8.011 3.925 11.340 1.00 1.26 C ATOM 708 C CYS A 50 6.620 3.301 11.462 1.00 1.69 C ATOM 709 O CYS A 50 6.284 2.377 10.723 1.00 2.84 O ATOM 710 CB CYS A 50 7.980 5.243 10.562 1.00 1.09 C ATOM 711 SG CYS A 50 6.316 5.768 10.010 1.00 1.16 S ATOM 0 H CYS A 50 8.508 2.492 9.895 1.00 1.41 H new ATOM 0 HA CYS A 50 8.383 4.174 12.334 1.00 1.26 H new ATOM 0 HB2 CYS A 50 8.405 6.028 11.188 1.00 1.09 H new ATOM 0 HB3 CYS A 50 8.624 5.148 9.688 1.00 1.09 H new ATOM 0 HG CYS A 50 6.408 6.893 9.365 1.00 1.16 H new ATOM 716 N LYS A 51 5.849 3.831 12.399 1.00 1.60 N ATOM 717 CA LYS A 51 4.501 3.337 12.627 1.00 1.94 C ATOM 718 C LYS A 51 3.493 4.409 12.210 1.00 1.33 C ATOM 719 O LYS A 51 3.116 5.260 13.015 1.00 1.88 O ATOM 720 CB LYS A 51 4.339 2.870 14.076 1.00 2.83 C ATOM 721 CG LYS A 51 5.099 1.564 14.318 1.00 4.13 C ATOM 722 CD LYS A 51 4.522 0.809 15.517 1.00 5.06 C ATOM 723 CE LYS A 51 5.554 -0.153 16.108 1.00 6.30 C ATOM 724 NZ LYS A 51 5.771 0.136 17.543 1.00 7.11 N ATOM 0 H LYS A 51 6.131 4.598 13.010 1.00 1.60 H new ATOM 0 HA LYS A 51 4.307 2.459 12.010 1.00 1.94 H new ATOM 0 HB2 LYS A 51 4.707 3.640 14.754 1.00 2.83 H new ATOM 0 HB3 LYS A 51 3.282 2.727 14.300 1.00 2.83 H new ATOM 0 HG2 LYS A 51 5.044 0.937 13.428 1.00 4.13 H new ATOM 0 HG3 LYS A 51 6.153 1.779 14.492 1.00 4.13 H new ATOM 0 HD2 LYS A 51 4.204 1.520 16.280 1.00 5.06 H new ATOM 0 HD3 LYS A 51 3.636 0.253 15.209 1.00 5.06 H new ATOM 0 HE2 LYS A 51 5.213 -1.181 15.986 1.00 6.30 H new ATOM 0 HE3 LYS A 51 6.496 -0.063 15.567 1.00 6.30 H new ATOM 0 HZ1 LYS A 51 6.474 -0.526 17.928 1.00 7.11 H new ATOM 0 HZ2 LYS A 51 6.117 1.111 17.652 1.00 7.11 H new ATOM 0 HZ3 LYS A 51 4.874 0.027 18.059 1.00 7.11 H new ATOM 738 N ARG A 52 3.083 4.334 10.952 1.00 0.98 N ATOM 739 CA ARG A 52 2.125 5.288 10.419 1.00 1.10 C ATOM 740 C ARG A 52 1.558 4.782 9.090 1.00 1.22 C ATOM 741 O ARG A 52 1.587 5.494 8.087 1.00 2.62 O ATOM 742 CB ARG A 52 2.773 6.655 10.201 1.00 1.90 C ATOM 743 CG ARG A 52 2.338 7.646 11.283 1.00 2.52 C ATOM 744 CD ARG A 52 0.841 7.946 11.182 1.00 3.10 C ATOM 745 NE ARG A 52 0.534 9.225 11.859 1.00 3.68 N ATOM 746 CZ ARG A 52 -0.702 9.619 12.197 1.00 4.55 C ATOM 747 NH1 ARG A 52 -1.753 8.835 11.922 1.00 5.37 N ATOM 748 NH2 ARG A 52 -0.886 10.796 12.810 1.00 5.27 N ATOM 0 H ARG A 52 3.397 3.627 10.287 1.00 0.98 H new ATOM 0 HA ARG A 52 1.320 5.393 11.146 1.00 1.10 H new ATOM 0 HB2 ARG A 52 3.858 6.553 10.211 1.00 1.90 H new ATOM 0 HB3 ARG A 52 2.498 7.039 9.219 1.00 1.90 H new ATOM 0 HG2 ARG A 52 2.565 7.238 12.268 1.00 2.52 H new ATOM 0 HG3 ARG A 52 2.905 8.571 11.183 1.00 2.52 H new ATOM 0 HD2 ARG A 52 0.542 7.998 10.135 1.00 3.10 H new ATOM 0 HD3 ARG A 52 0.268 7.138 11.637 1.00 3.10 H new ATOM 0 HE ARG A 52 1.312 9.846 12.083 1.00 3.68 H new ATOM 0 HH11 ARG A 52 -1.613 7.939 11.456 1.00 5.37 H new ATOM 0 HH12 ARG A 52 -2.694 9.134 12.179 1.00 5.37 H new ATOM 0 HH21 ARG A 52 -0.086 11.392 13.020 1.00 5.27 H new ATOM 0 HH22 ARG A 52 -1.827 11.096 13.067 1.00 5.27 H new ATOM 762 N CYS A 53 1.053 3.557 9.126 1.00 0.97 N ATOM 763 CA CYS A 53 0.480 2.950 7.938 1.00 0.72 C ATOM 764 C CYS A 53 -0.268 1.682 8.359 1.00 1.07 C ATOM 765 O CYS A 53 -0.203 0.663 7.675 1.00 2.29 O ATOM 766 CB CYS A 53 1.546 2.657 6.881 1.00 0.56 C ATOM 767 SG CYS A 53 2.788 1.406 7.368 1.00 0.79 S ATOM 0 H CYS A 53 1.029 2.969 9.959 1.00 0.97 H new ATOM 0 HA CYS A 53 -0.218 3.646 7.473 1.00 0.72 H new ATOM 0 HB2 CYS A 53 1.051 2.321 5.970 1.00 0.56 H new ATOM 0 HB3 CYS A 53 2.062 3.586 6.639 1.00 0.56 H new ATOM 0 HG CYS A 53 3.637 1.237 6.398 1.00 0.79 H new ATOM 772 N GLU A 54 -0.959 1.788 9.485 1.00 0.97 N ATOM 773 CA GLU A 54 -1.718 0.664 10.005 1.00 1.08 C ATOM 774 C GLU A 54 -3.110 0.624 9.373 1.00 1.10 C ATOM 775 O GLU A 54 -4.118 0.681 10.076 1.00 1.51 O ATOM 776 CB GLU A 54 -1.811 0.725 11.532 1.00 1.40 C ATOM 777 CG GLU A 54 -2.649 1.924 11.982 1.00 2.27 C ATOM 778 CD GLU A 54 -2.186 2.433 13.349 1.00 2.59 C ATOM 779 OE1 GLU A 54 -0.968 2.334 13.608 1.00 3.09 O ATOM 780 OE2 GLU A 54 -3.061 2.911 14.102 1.00 3.47 O ATOM 0 H GLU A 54 -1.009 2.635 10.051 1.00 0.97 H new ATOM 0 HA GLU A 54 -1.195 -0.255 9.741 1.00 1.08 H new ATOM 0 HB2 GLU A 54 -2.255 -0.196 11.910 1.00 1.40 H new ATOM 0 HB3 GLU A 54 -0.810 0.795 11.959 1.00 1.40 H new ATOM 0 HG2 GLU A 54 -2.570 2.724 11.246 1.00 2.27 H new ATOM 0 HG3 GLU A 54 -3.700 1.640 12.033 1.00 2.27 H new ATOM 787 N THR A 55 -3.121 0.524 8.051 1.00 0.88 N ATOM 788 CA THR A 55 -4.373 0.476 7.315 1.00 0.94 C ATOM 789 C THR A 55 -4.131 0.002 5.881 1.00 0.99 C ATOM 790 O THR A 55 -4.636 0.600 4.933 1.00 1.95 O ATOM 791 CB THR A 55 -5.024 1.859 7.397 1.00 1.08 C ATOM 792 OG1 THR A 55 -6.251 1.708 6.689 1.00 2.14 O ATOM 793 CG2 THR A 55 -4.259 2.914 6.596 1.00 1.04 C ATOM 0 H THR A 55 -2.283 0.475 7.471 1.00 0.88 H new ATOM 0 HA THR A 55 -5.060 -0.249 7.751 1.00 0.94 H new ATOM 0 HB THR A 55 -5.086 2.169 8.440 1.00 1.08 H new ATOM 0 HG1 THR A 55 -6.774 2.533 6.762 1.00 2.14 H new ATOM 0 HG21 THR A 55 -4.763 3.876 6.688 1.00 1.04 H new ATOM 0 HG22 THR A 55 -3.243 2.998 6.982 1.00 1.04 H new ATOM 0 HG23 THR A 55 -4.225 2.621 5.547 1.00 1.04 H new ATOM 801 N ALA A 56 -3.357 -1.067 5.768 1.00 1.06 N ATOM 802 CA ALA A 56 -3.042 -1.628 4.465 1.00 0.99 C ATOM 803 C ALA A 56 -4.341 -1.979 3.737 1.00 1.08 C ATOM 804 O ALA A 56 -4.731 -1.296 2.792 1.00 2.00 O ATOM 805 CB ALA A 56 -2.126 -2.840 4.640 1.00 1.20 C ATOM 0 H ALA A 56 -2.939 -1.560 6.557 1.00 1.06 H new ATOM 0 HA ALA A 56 -2.508 -0.901 3.853 1.00 0.99 H new ATOM 0 HB1 ALA A 56 -1.889 -3.261 3.663 1.00 1.20 H new ATOM 0 HB2 ALA A 56 -1.205 -2.532 5.135 1.00 1.20 H new ATOM 0 HB3 ALA A 56 -2.630 -3.592 5.247 1.00 1.20 H new ATOM 811 N CYS A 57 -4.975 -3.045 4.205 1.00 1.37 N ATOM 812 CA CYS A 57 -6.222 -3.494 3.611 1.00 1.40 C ATOM 813 C CYS A 57 -6.612 -4.823 4.262 1.00 2.05 C ATOM 814 O CYS A 57 -6.466 -5.882 3.654 1.00 3.13 O ATOM 815 CB CYS A 57 -6.113 -3.614 2.090 1.00 0.91 C ATOM 816 SG CYS A 57 -7.247 -2.527 1.152 1.00 0.64 S ATOM 0 H CYS A 57 -4.648 -3.610 4.989 1.00 1.37 H new ATOM 0 HA CYS A 57 -7.003 -2.756 3.796 1.00 1.40 H new ATOM 0 HB2 CYS A 57 -5.088 -3.388 1.794 1.00 0.91 H new ATOM 0 HB3 CYS A 57 -6.306 -4.649 1.806 1.00 0.91 H new ATOM 0 HG CYS A 57 -7.068 -2.710 -0.123 1.00 0.64 H new ATOM 821 N PRO A 58 -7.113 -4.722 5.522 1.00 2.45 N ATOM 822 CA PRO A 58 -7.525 -5.902 6.262 1.00 2.97 C ATOM 823 C PRO A 58 -8.858 -6.440 5.737 1.00 1.68 C ATOM 824 O PRO A 58 -9.747 -5.667 5.381 1.00 1.90 O ATOM 825 CB PRO A 58 -7.594 -5.455 7.712 1.00 4.53 C ATOM 826 CG PRO A 58 -7.672 -3.936 7.676 1.00 4.98 C ATOM 827 CD PRO A 58 -7.300 -3.484 6.274 1.00 3.56 C ATOM 0 HA PRO A 58 -6.829 -6.733 6.150 1.00 2.97 H new ATOM 0 HB2 PRO A 58 -8.465 -5.879 8.211 1.00 4.53 H new ATOM 0 HB3 PRO A 58 -6.716 -5.788 8.266 1.00 4.53 H new ATOM 0 HG2 PRO A 58 -8.677 -3.599 7.932 1.00 4.98 H new ATOM 0 HG3 PRO A 58 -6.993 -3.501 8.410 1.00 4.98 H new ATOM 0 HD2 PRO A 58 -8.085 -2.869 5.835 1.00 3.56 H new ATOM 0 HD3 PRO A 58 -6.391 -2.883 6.280 1.00 3.56 H new ATOM 835 N THR A 59 -8.957 -7.761 5.707 1.00 2.15 N ATOM 836 CA THR A 59 -10.167 -8.410 5.234 1.00 2.26 C ATOM 837 C THR A 59 -10.296 -8.255 3.717 1.00 1.77 C ATOM 838 O THR A 59 -10.428 -9.244 2.997 1.00 2.70 O ATOM 839 CB THR A 59 -11.351 -7.828 6.007 1.00 2.77 C ATOM 840 OG1 THR A 59 -10.955 -7.924 7.372 1.00 3.11 O ATOM 841 CG2 THR A 59 -12.600 -8.707 5.918 1.00 4.49 C ATOM 0 H THR A 59 -8.218 -8.399 6.003 1.00 2.15 H new ATOM 0 HA THR A 59 -10.138 -9.484 5.419 1.00 2.26 H new ATOM 0 HB THR A 59 -11.580 -6.834 5.623 1.00 2.77 H new ATOM 0 HG1 THR A 59 -11.665 -7.566 7.945 1.00 3.11 H new ATOM 0 HG21 THR A 59 -13.410 -8.247 6.484 1.00 4.49 H new ATOM 0 HG22 THR A 59 -12.899 -8.809 4.875 1.00 4.49 H new ATOM 0 HG23 THR A 59 -12.382 -9.692 6.331 1.00 4.49 H new ATOM 849 N ASP A 60 -10.253 -7.006 3.276 1.00 1.50 N ATOM 850 CA ASP A 60 -10.364 -6.710 1.858 1.00 1.98 C ATOM 851 C ASP A 60 -9.719 -7.839 1.053 1.00 1.56 C ATOM 852 O ASP A 60 -10.278 -8.293 0.056 1.00 2.12 O ATOM 853 CB ASP A 60 -9.640 -5.407 1.510 1.00 2.45 C ATOM 854 CG ASP A 60 -10.553 -4.239 1.136 1.00 3.86 C ATOM 855 OD1 ASP A 60 -10.962 -4.195 -0.045 1.00 4.28 O ATOM 856 OD2 ASP A 60 -10.822 -3.417 2.038 1.00 4.96 O ATOM 0 H ASP A 60 -10.143 -6.188 3.875 1.00 1.50 H new ATOM 0 HA ASP A 60 -11.422 -6.611 1.616 1.00 1.98 H new ATOM 0 HB2 ASP A 60 -9.027 -5.111 2.362 1.00 2.45 H new ATOM 0 HB3 ASP A 60 -8.960 -5.597 0.679 1.00 2.45 H new ATOM 861 N PHE A 61 -8.551 -8.261 1.515 1.00 0.94 N ATOM 862 CA PHE A 61 -7.824 -9.329 0.851 1.00 1.26 C ATOM 863 C PHE A 61 -6.819 -9.982 1.802 1.00 1.50 C ATOM 864 O PHE A 61 -7.092 -11.038 2.370 1.00 2.12 O ATOM 865 CB PHE A 61 -7.067 -8.695 -0.317 1.00 1.35 C ATOM 866 CG PHE A 61 -7.855 -8.667 -1.629 1.00 1.53 C ATOM 867 CD1 PHE A 61 -7.769 -9.712 -2.494 1.00 2.48 C ATOM 868 CD2 PHE A 61 -8.639 -7.598 -1.928 1.00 2.03 C ATOM 869 CE1 PHE A 61 -8.500 -9.687 -3.711 1.00 2.70 C ATOM 870 CE2 PHE A 61 -9.370 -7.573 -3.145 1.00 2.42 C ATOM 871 CZ PHE A 61 -9.286 -8.617 -4.011 1.00 2.26 C ATOM 0 H PHE A 61 -8.090 -7.882 2.342 1.00 0.94 H new ATOM 0 HA PHE A 61 -8.518 -10.099 0.515 1.00 1.26 H new ATOM 0 HB2 PHE A 61 -6.793 -7.675 -0.048 1.00 1.35 H new ATOM 0 HB3 PHE A 61 -6.138 -9.243 -0.475 1.00 1.35 H new ATOM 0 HD1 PHE A 61 -7.145 -10.561 -2.256 1.00 2.48 H new ATOM 0 HD2 PHE A 61 -8.706 -6.768 -1.240 1.00 2.03 H new ATOM 0 HE1 PHE A 61 -8.432 -10.517 -4.399 1.00 2.70 H new ATOM 0 HE2 PHE A 61 -9.993 -6.724 -3.383 1.00 2.42 H new ATOM 0 HZ PHE A 61 -9.842 -8.598 -4.936 1.00 2.26 H new ATOM 881 N LEU A 62 -5.676 -9.327 1.944 1.00 1.37 N ATOM 882 CA LEU A 62 -4.628 -9.830 2.816 1.00 1.70 C ATOM 883 C LEU A 62 -5.129 -9.829 4.262 1.00 1.45 C ATOM 884 O LEU A 62 -5.763 -8.871 4.702 1.00 2.07 O ATOM 885 CB LEU A 62 -3.335 -9.037 2.613 1.00 2.50 C ATOM 886 CG LEU A 62 -3.189 -7.767 3.452 1.00 2.02 C ATOM 887 CD1 LEU A 62 -1.739 -7.569 3.899 1.00 3.35 C ATOM 888 CD2 LEU A 62 -3.728 -6.548 2.700 1.00 2.49 C ATOM 0 H LEU A 62 -5.453 -8.452 1.470 1.00 1.37 H new ATOM 0 HA LEU A 62 -4.385 -10.862 2.563 1.00 1.70 H new ATOM 0 HB2 LEU A 62 -2.492 -9.692 2.832 1.00 2.50 H new ATOM 0 HB3 LEU A 62 -3.261 -8.764 1.560 1.00 2.50 H new ATOM 0 HG LEU A 62 -3.791 -7.882 4.353 1.00 2.02 H new ATOM 0 HD11 LEU A 62 -1.663 -6.659 4.494 1.00 3.35 H new ATOM 0 HD12 LEU A 62 -1.424 -8.422 4.499 1.00 3.35 H new ATOM 0 HD13 LEU A 62 -1.096 -7.484 3.023 1.00 3.35 H new ATOM 0 HD21 LEU A 62 -3.612 -5.658 3.319 1.00 2.49 H new ATOM 0 HD22 LEU A 62 -3.173 -6.419 1.771 1.00 2.49 H new ATOM 0 HD23 LEU A 62 -4.784 -6.698 2.474 1.00 2.49 H new ATOM 900 N SER A 63 -4.826 -10.914 4.960 1.00 2.14 N ATOM 901 CA SER A 63 -5.238 -11.050 6.346 1.00 3.00 C ATOM 902 C SER A 63 -4.078 -10.685 7.275 1.00 3.31 C ATOM 903 O SER A 63 -3.933 -11.265 8.350 1.00 4.02 O ATOM 904 CB SER A 63 -5.726 -12.471 6.639 1.00 3.97 C ATOM 905 OG SER A 63 -7.137 -12.593 6.482 1.00 4.87 O ATOM 0 H SER A 63 -4.300 -11.706 4.591 1.00 2.14 H new ATOM 0 HA SER A 63 -6.068 -10.366 6.525 1.00 3.00 H new ATOM 0 HB2 SER A 63 -5.225 -13.172 5.971 1.00 3.97 H new ATOM 0 HB3 SER A 63 -5.449 -12.747 7.656 1.00 3.97 H new ATOM 0 HG SER A 63 -7.409 -13.514 6.676 1.00 4.87 H new ATOM 911 N ILE A 64 -3.281 -9.727 6.826 1.00 3.56 N ATOM 912 CA ILE A 64 -2.138 -9.279 7.603 1.00 4.52 C ATOM 913 C ILE A 64 -1.112 -10.410 7.693 1.00 3.49 C ATOM 914 O ILE A 64 -1.310 -11.375 8.430 1.00 3.91 O ATOM 915 CB ILE A 64 -2.591 -8.749 8.965 1.00 6.53 C ATOM 916 CG1 ILE A 64 -3.404 -7.462 8.809 1.00 8.12 C ATOM 917 CG2 ILE A 64 -1.398 -8.564 9.905 1.00 7.79 C ATOM 918 CD1 ILE A 64 -4.843 -7.662 9.289 1.00 9.09 C ATOM 0 H ILE A 64 -3.404 -9.248 5.934 1.00 3.56 H new ATOM 0 HA ILE A 64 -1.646 -8.442 7.108 1.00 4.52 H new ATOM 0 HB ILE A 64 -3.247 -9.491 9.420 1.00 6.53 H new ATOM 0 HG12 ILE A 64 -2.935 -6.660 9.379 1.00 8.12 H new ATOM 0 HG13 ILE A 64 -3.405 -7.152 7.764 1.00 8.12 H new ATOM 0 HG21 ILE A 64 -1.747 -8.186 10.866 1.00 7.79 H new ATOM 0 HG22 ILE A 64 -0.898 -9.521 10.051 1.00 7.79 H new ATOM 0 HG23 ILE A 64 -0.698 -7.852 9.468 1.00 7.79 H new ATOM 0 HD11 ILE A 64 -5.400 -6.733 9.168 1.00 9.09 H new ATOM 0 HD12 ILE A 64 -5.317 -8.448 8.701 1.00 9.09 H new ATOM 0 HD13 ILE A 64 -4.839 -7.948 10.341 1.00 9.09 H new ATOM 930 N ARG A 65 -0.038 -10.255 6.933 1.00 2.42 N ATOM 931 CA ARG A 65 1.019 -11.252 6.918 1.00 1.72 C ATOM 932 C ARG A 65 2.116 -10.877 7.918 1.00 1.39 C ATOM 933 O ARG A 65 3.167 -11.516 7.959 1.00 2.49 O ATOM 934 CB ARG A 65 1.633 -11.382 5.523 1.00 1.69 C ATOM 935 CG ARG A 65 1.803 -12.852 5.135 1.00 2.46 C ATOM 936 CD ARG A 65 3.251 -13.307 5.326 1.00 2.47 C ATOM 937 NE ARG A 65 3.519 -14.506 4.501 1.00 2.76 N ATOM 938 CZ ARG A 65 3.169 -15.752 4.852 1.00 3.89 C ATOM 939 NH1 ARG A 65 2.537 -15.969 6.013 1.00 5.23 N ATOM 940 NH2 ARG A 65 3.453 -16.780 4.041 1.00 4.30 N ATOM 0 H ARG A 65 0.123 -9.454 6.323 1.00 2.42 H new ATOM 0 HA ARG A 65 0.578 -12.208 7.199 1.00 1.72 H new ATOM 0 HB2 ARG A 65 0.997 -10.881 4.793 1.00 1.69 H new ATOM 0 HB3 ARG A 65 2.601 -10.881 5.499 1.00 1.69 H new ATOM 0 HG2 ARG A 65 1.141 -13.470 5.741 1.00 2.46 H new ATOM 0 HG3 ARG A 65 1.508 -12.994 4.095 1.00 2.46 H new ATOM 0 HD2 ARG A 65 3.933 -12.504 5.047 1.00 2.47 H new ATOM 0 HD3 ARG A 65 3.435 -13.530 6.377 1.00 2.47 H new ATOM 0 HE ARG A 65 4.000 -14.377 3.611 1.00 2.76 H new ATOM 0 HH11 ARG A 65 2.322 -15.186 6.631 1.00 5.23 H new ATOM 0 HH12 ARG A 65 2.271 -16.917 6.279 1.00 5.23 H new ATOM 0 HH21 ARG A 65 3.935 -16.614 3.157 1.00 4.30 H new ATOM 0 HH22 ARG A 65 3.187 -17.728 4.307 1.00 4.30 H new ATOM 954 N VAL A 66 1.833 -9.845 8.700 1.00 1.67 N ATOM 955 CA VAL A 66 2.781 -9.378 9.696 1.00 1.73 C ATOM 956 C VAL A 66 4.079 -8.960 9.002 1.00 1.65 C ATOM 957 O VAL A 66 4.852 -9.807 8.559 1.00 2.23 O ATOM 958 CB VAL A 66 2.995 -10.457 10.761 1.00 2.39 C ATOM 959 CG1 VAL A 66 4.100 -10.052 11.738 1.00 3.48 C ATOM 960 CG2 VAL A 66 1.692 -10.761 11.502 1.00 3.06 C ATOM 0 H VAL A 66 0.960 -9.319 8.663 1.00 1.67 H new ATOM 0 HA VAL A 66 2.391 -8.501 10.213 1.00 1.73 H new ATOM 0 HB VAL A 66 3.313 -11.369 10.255 1.00 2.39 H new ATOM 0 HG11 VAL A 66 4.231 -10.836 12.484 1.00 3.48 H new ATOM 0 HG12 VAL A 66 5.033 -9.909 11.193 1.00 3.48 H new ATOM 0 HG13 VAL A 66 3.824 -9.122 12.234 1.00 3.48 H new ATOM 0 HG21 VAL A 66 1.871 -11.531 12.253 1.00 3.06 H new ATOM 0 HG22 VAL A 66 1.331 -9.855 11.990 1.00 3.06 H new ATOM 0 HG23 VAL A 66 0.944 -11.114 10.792 1.00 3.06 H new ATOM 970 N TYR A 67 4.277 -7.652 8.930 1.00 1.54 N ATOM 971 CA TYR A 67 5.468 -7.110 8.296 1.00 2.12 C ATOM 972 C TYR A 67 5.999 -5.902 9.072 1.00 2.48 C ATOM 973 O TYR A 67 7.201 -5.789 9.304 1.00 3.29 O ATOM 974 CB TYR A 67 5.034 -6.654 6.902 1.00 2.32 C ATOM 975 CG TYR A 67 5.867 -7.251 5.766 1.00 2.60 C ATOM 976 CD1 TYR A 67 5.702 -8.575 5.411 1.00 2.82 C ATOM 977 CD2 TYR A 67 6.783 -6.467 5.096 1.00 3.55 C ATOM 978 CE1 TYR A 67 6.485 -9.137 4.341 1.00 3.23 C ATOM 979 CE2 TYR A 67 7.567 -7.028 4.026 1.00 3.92 C ATOM 980 CZ TYR A 67 7.379 -8.336 3.702 1.00 3.43 C ATOM 981 OH TYR A 67 8.120 -8.867 2.692 1.00 3.92 O ATOM 0 H TYR A 67 3.634 -6.952 9.300 1.00 1.54 H new ATOM 0 HA TYR A 67 6.260 -7.858 8.263 1.00 2.12 H new ATOM 0 HB2 TYR A 67 3.988 -6.922 6.752 1.00 2.32 H new ATOM 0 HB3 TYR A 67 5.095 -5.567 6.851 1.00 2.32 H new ATOM 0 HD1 TYR A 67 4.985 -9.189 5.936 1.00 2.82 H new ATOM 0 HD2 TYR A 67 6.912 -5.431 5.374 1.00 3.55 H new ATOM 0 HE1 TYR A 67 6.365 -10.171 4.053 1.00 3.23 H new ATOM 0 HE2 TYR A 67 8.287 -6.425 3.493 1.00 3.92 H new ATOM 0 HH TYR A 67 8.715 -8.180 2.327 1.00 3.92 H new ATOM 991 N LEU A 68 5.076 -5.029 9.450 1.00 2.11 N ATOM 992 CA LEU A 68 5.437 -3.834 10.194 1.00 2.54 C ATOM 993 C LEU A 68 6.055 -4.239 11.533 1.00 3.03 C ATOM 994 O LEU A 68 7.145 -3.788 11.879 1.00 4.54 O ATOM 995 CB LEU A 68 4.229 -2.903 10.330 1.00 2.48 C ATOM 996 CG LEU A 68 3.840 -2.123 9.073 1.00 2.61 C ATOM 997 CD1 LEU A 68 2.424 -1.556 9.196 1.00 3.00 C ATOM 998 CD2 LEU A 68 4.868 -1.033 8.763 1.00 2.70 C ATOM 0 H LEU A 68 4.079 -5.126 9.255 1.00 2.11 H new ATOM 0 HA LEU A 68 6.192 -3.263 9.654 1.00 2.54 H new ATOM 0 HB2 LEU A 68 3.371 -3.497 10.645 1.00 2.48 H new ATOM 0 HB3 LEU A 68 4.433 -2.189 11.128 1.00 2.48 H new ATOM 0 HG LEU A 68 3.839 -2.814 8.230 1.00 2.61 H new ATOM 0 HD11 LEU A 68 2.172 -1.006 8.289 1.00 3.00 H new ATOM 0 HD12 LEU A 68 1.716 -2.373 9.333 1.00 3.00 H new ATOM 0 HD13 LEU A 68 2.374 -0.885 10.053 1.00 3.00 H new ATOM 0 HD21 LEU A 68 4.567 -0.494 7.865 1.00 2.70 H new ATOM 0 HD22 LEU A 68 4.926 -0.338 9.601 1.00 2.70 H new ATOM 0 HD23 LEU A 68 5.845 -1.489 8.602 1.00 2.70 H new