USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 433 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 Single : A 6 LYS NZ :NH3+ 170:sc=-0.000257 (180deg=-0.0889) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 26:sc= 0.00134 USER MOD Single : A 11 THR OG1 : rot 158:sc= 0.143 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00854 K(o=-0.0085,f=-0.67) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.877 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.325 F(o=-1.2,f=-0.32) USER MOD Single : A 35 SER OG : rot 4:sc= 0.473 USER MOD Single : A 36 LYS NZ :NH3+ -136:sc= 0.285 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.228 K(o=-0.23,f=-2.7!) USER MOD Single : A 51 LYS NZ :NH3+ -159:sc= -0.0192 (180deg=-0.166) USER MOD Single : A 58 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 62 GLN : amide:sc= -4.78! C(o=-4.8!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 6 -13.481 1.568 -3.667 1.00 0.00 N ATOM 55 CA LYS A 6 -12.401 2.496 -3.977 1.00 0.00 C ATOM 56 C LYS A 6 -11.687 2.876 -2.688 1.00 0.00 C ATOM 57 O LYS A 6 -12.237 3.653 -1.905 1.00 0.00 O ATOM 58 CB LYS A 6 -12.954 3.753 -4.661 1.00 0.00 C ATOM 59 CG LYS A 6 -13.660 3.480 -5.981 1.00 0.00 C ATOM 60 CD LYS A 6 -14.196 4.762 -6.600 1.00 0.00 C ATOM 61 CE LYS A 6 -14.904 4.497 -7.920 1.00 0.00 C ATOM 62 NZ LYS A 6 -16.144 3.689 -7.739 1.00 0.00 N ATOM 0 HA LYS A 6 -11.699 2.016 -4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.651 4.246 -3.983 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.134 4.449 -4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.967 3.002 -6.674 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.481 2.782 -5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.887 5.240 -5.906 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.374 5.459 -6.762 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.156 5.446 -8.393 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.227 3.975 -8.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -16.682 3.675 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.889 2.716 -7.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -16.727 4.111 -6.989 1.00 0.00 H new ATOM 76 N GLU A 7 -10.487 2.354 -2.434 1.00 0.00 N ATOM 77 CA GLU A 7 -9.808 2.704 -1.192 1.00 0.00 C ATOM 78 C GLU A 7 -8.361 3.110 -1.446 1.00 0.00 C ATOM 79 O GLU A 7 -7.617 2.391 -2.115 1.00 0.00 O ATOM 80 CB GLU A 7 -9.886 1.543 -0.198 1.00 0.00 C ATOM 81 CG GLU A 7 -11.291 1.294 0.333 1.00 0.00 C ATOM 82 CD GLU A 7 -11.316 0.308 1.484 1.00 0.00 C ATOM 83 OE1 GLU A 7 -11.328 -0.913 1.220 1.00 0.00 O ATOM 84 OE2 GLU A 7 -11.324 0.757 2.650 1.00 0.00 O ATOM 0 H GLU A 7 -9.983 1.712 -3.046 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.317 3.565 -0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.522 0.636 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.220 1.747 0.640 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.724 2.239 0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.919 0.919 -0.475 1.00 0.00 H new ATOM 91 N TYR A 8 -7.968 4.268 -0.918 1.00 0.00 N ATOM 92 CA TYR A 8 -6.603 4.757 -1.102 1.00 0.00 C ATOM 93 C TYR A 8 -5.960 5.165 0.220 1.00 0.00 C ATOM 94 O TYR A 8 -6.655 5.448 1.198 1.00 0.00 O ATOM 95 CB TYR A 8 -6.590 5.936 -2.077 1.00 0.00 C ATOM 96 CG TYR A 8 -7.120 5.582 -3.450 1.00 0.00 C ATOM 97 CD1 TYR A 8 -8.480 5.639 -3.727 1.00 0.00 C ATOM 98 CD2 TYR A 8 -6.260 5.181 -4.464 1.00 0.00 C ATOM 99 CE1 TYR A 8 -8.968 5.307 -4.975 1.00 0.00 C ATOM 100 CE2 TYR A 8 -6.741 4.850 -5.716 1.00 0.00 C ATOM 101 CZ TYR A 8 -8.095 4.914 -5.967 1.00 0.00 C ATOM 102 OH TYR A 8 -8.576 4.581 -7.212 1.00 0.00 O ATOM 0 H TYR A 8 -8.568 4.880 -0.365 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.016 3.937 -1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.187 6.748 -1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.570 6.308 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.167 5.948 -2.953 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.199 5.127 -4.271 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.029 5.355 -5.173 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.059 4.542 -6.495 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.829 4.328 -7.794 1.00 0.00 H new ATOM 112 N CYS A 9 -4.630 5.193 0.238 1.00 0.00 N ATOM 113 CA CYS A 9 -3.885 5.580 1.430 1.00 0.00 C ATOM 114 C CYS A 9 -2.750 6.539 1.080 1.00 0.00 C ATOM 115 O CYS A 9 -2.118 6.405 0.029 1.00 0.00 O ATOM 116 CB CYS A 9 -3.325 4.343 2.138 1.00 0.00 C ATOM 117 SG CYS A 9 -2.231 3.330 1.113 1.00 0.00 S ATOM 0 H CYS A 9 -4.046 4.951 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.573 6.092 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.779 4.663 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.157 3.727 2.480 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.693 4.070 0.190 1.00 0.00 H new ATOM 123 N ARG A 10 -2.489 7.503 1.961 1.00 0.00 N ATOM 124 CA ARG A 10 -1.419 8.470 1.735 1.00 0.00 C ATOM 125 C ARG A 10 -0.188 8.075 2.540 1.00 0.00 C ATOM 126 O ARG A 10 -0.280 7.801 3.739 1.00 0.00 O ATOM 127 CB ARG A 10 -1.871 9.886 2.105 1.00 0.00 C ATOM 128 CG ARG A 10 -0.820 10.946 1.815 1.00 0.00 C ATOM 129 CD ARG A 10 -1.430 12.335 1.697 1.00 0.00 C ATOM 130 NE ARG A 10 -2.053 12.777 2.947 1.00 0.00 N ATOM 131 CZ ARG A 10 -1.901 13.995 3.479 1.00 0.00 C ATOM 132 NH1 ARG A 10 -1.133 14.909 2.888 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.524 14.302 4.611 1.00 0.00 N ATOM 0 H ARG A 10 -3.001 7.634 2.833 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.167 8.467 0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.781 10.125 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.123 9.914 3.165 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.074 10.944 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.301 10.698 0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.656 13.046 1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.176 12.336 0.902 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.643 12.111 3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.651 14.684 2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.027 15.833 3.306 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.116 13.610 5.071 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.411 15.230 5.020 1.00 0.00 H new ATOM 147 N THR A 11 0.966 8.057 1.881 1.00 0.00 N ATOM 148 CA THR A 11 2.211 7.676 2.534 1.00 0.00 C ATOM 149 C THR A 11 2.713 8.775 3.467 1.00 0.00 C ATOM 150 O THR A 11 3.070 9.869 3.024 1.00 0.00 O ATOM 151 CB THR A 11 3.309 7.326 1.508 1.00 0.00 C ATOM 152 OG1 THR A 11 3.519 8.422 0.607 1.00 0.00 O ATOM 153 CG2 THR A 11 2.934 6.079 0.718 1.00 0.00 C ATOM 0 H THR A 11 1.064 8.302 0.896 1.00 0.00 H new ATOM 0 HA THR A 11 1.992 6.787 3.125 1.00 0.00 H new ATOM 0 HB THR A 11 4.231 7.130 2.056 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.410 8.350 0.206 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.723 5.852 0.001 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.811 5.239 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.999 6.253 0.186 1.00 0.00 H new ATOM 161 N LEU A 12 2.733 8.471 4.763 1.00 0.00 N ATOM 162 CA LEU A 12 3.204 9.425 5.769 1.00 0.00 C ATOM 163 C LEU A 12 4.738 9.463 5.803 1.00 0.00 C ATOM 164 O LEU A 12 5.326 10.408 6.328 1.00 0.00 O ATOM 165 CB LEU A 12 2.654 9.065 7.154 1.00 0.00 C ATOM 166 CG LEU A 12 1.127 8.997 7.254 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.700 8.609 8.661 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.498 10.325 6.854 1.00 0.00 C ATOM 0 H LEU A 12 2.430 7.574 5.142 1.00 0.00 H new ATOM 0 HA LEU A 12 2.838 10.414 5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.064 8.100 7.450 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.016 9.800 7.873 1.00 0.00 H new ATOM 0 HG LEU A 12 0.776 8.231 6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.388 8.566 8.712 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.114 7.632 8.910 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.068 9.351 9.370 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.587 10.252 6.933 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.858 11.112 7.516 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.772 10.562 5.826 1.00 0.00 H new ATOM 180 N PHE A 13 5.379 8.433 5.230 1.00 0.00 N ATOM 181 CA PHE A 13 6.840 8.337 5.195 1.00 0.00 C ATOM 182 C PHE A 13 7.277 7.442 4.034 1.00 0.00 C ATOM 183 O PHE A 13 6.488 6.633 3.542 1.00 0.00 O ATOM 184 CB PHE A 13 7.380 7.787 6.520 1.00 0.00 C ATOM 185 CG PHE A 13 7.495 8.830 7.598 1.00 0.00 C ATOM 186 CD1 PHE A 13 8.499 9.783 7.547 1.00 0.00 C ATOM 187 CD2 PHE A 13 6.596 8.864 8.655 1.00 0.00 C ATOM 188 CE1 PHE A 13 8.607 10.751 8.528 1.00 0.00 C ATOM 189 CE2 PHE A 13 6.702 9.829 9.639 1.00 0.00 C ATOM 190 CZ PHE A 13 7.707 10.775 9.575 1.00 0.00 C ATOM 0 H PHE A 13 4.901 7.651 4.782 1.00 0.00 H new ATOM 0 HA PHE A 13 7.249 9.337 5.048 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.725 6.988 6.867 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.361 7.344 6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.206 9.770 6.731 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.806 8.129 8.709 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.395 11.488 8.476 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.999 9.844 10.458 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.788 11.531 10.342 1.00 0.00 H new ATOM 200 N PRO A 14 8.537 7.568 3.577 1.00 0.00 N ATOM 201 CA PRO A 14 9.047 6.765 2.462 1.00 0.00 C ATOM 202 C PRO A 14 9.421 5.339 2.876 1.00 0.00 C ATOM 203 O PRO A 14 9.736 5.073 4.039 1.00 0.00 O ATOM 204 CB PRO A 14 10.287 7.540 2.023 1.00 0.00 C ATOM 205 CG PRO A 14 10.776 8.201 3.267 1.00 0.00 C ATOM 206 CD PRO A 14 9.555 8.498 4.100 1.00 0.00 C ATOM 0 HA PRO A 14 8.301 6.634 1.679 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.042 6.875 1.604 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.045 8.273 1.253 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.465 7.552 3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.318 9.117 3.033 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.744 8.330 5.160 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.241 9.536 3.993 1.00 0.00 H new ATOM 214 N TYR A 15 9.374 4.432 1.901 1.00 0.00 N ATOM 215 CA TYR A 15 9.700 3.023 2.116 1.00 0.00 C ATOM 216 C TYR A 15 10.389 2.441 0.885 1.00 0.00 C ATOM 217 O TYR A 15 9.908 2.601 -0.238 1.00 0.00 O ATOM 218 CB TYR A 15 8.435 2.222 2.443 1.00 0.00 C ATOM 219 CG TYR A 15 8.701 0.766 2.769 1.00 0.00 C ATOM 220 CD1 TYR A 15 9.141 0.384 4.031 1.00 0.00 C ATOM 221 CD2 TYR A 15 8.515 -0.226 1.811 1.00 0.00 C ATOM 222 CE1 TYR A 15 9.388 -0.944 4.329 1.00 0.00 C ATOM 223 CE2 TYR A 15 8.759 -1.554 2.103 1.00 0.00 C ATOM 224 CZ TYR A 15 9.194 -1.909 3.362 1.00 0.00 C ATOM 225 OH TYR A 15 9.441 -3.233 3.653 1.00 0.00 O ATOM 0 H TYR A 15 9.109 4.653 0.941 1.00 0.00 H new ATOM 0 HA TYR A 15 10.383 2.955 2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 15 7.930 2.688 3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.752 2.276 1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 15 9.292 1.136 4.791 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.174 0.047 0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.731 -1.224 5.314 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.610 -2.311 1.348 1.00 0.00 H new ATOM 0 HH TYR A 15 9.253 -3.782 2.863 1.00 0.00 H new ATOM 235 N THR A 16 11.518 1.766 1.102 1.00 0.00 N ATOM 236 CA THR A 16 12.266 1.153 0.008 1.00 0.00 C ATOM 237 C THR A 16 12.191 -0.370 0.089 1.00 0.00 C ATOM 238 O THR A 16 12.523 -0.957 1.122 1.00 0.00 O ATOM 239 CB THR A 16 13.749 1.588 0.024 1.00 0.00 C ATOM 240 OG1 THR A 16 13.841 3.019 0.015 1.00 0.00 O ATOM 241 CG2 THR A 16 14.500 1.025 -1.178 1.00 0.00 C ATOM 0 H THR A 16 11.933 1.631 2.024 1.00 0.00 H new ATOM 0 HA THR A 16 11.810 1.492 -0.922 1.00 0.00 H new ATOM 0 HB THR A 16 14.204 1.196 0.933 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.784 3.286 0.027 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.541 1.347 -1.140 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.456 -0.064 -1.157 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.040 1.389 -2.097 1.00 0.00 H new ATOM 249 N GLY A 17 11.753 -1.008 -0.999 1.00 0.00 N ATOM 250 CA GLY A 17 11.648 -2.455 -1.018 1.00 0.00 C ATOM 251 C GLY A 17 12.978 -3.130 -1.284 1.00 0.00 C ATOM 252 O GLY A 17 13.869 -2.541 -1.904 1.00 0.00 O ATOM 0 H GLY A 17 11.471 -0.546 -1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.254 -2.800 -0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.933 -2.754 -1.784 1.00 0.00 H new ATOM 256 N THR A 18 13.115 -4.371 -0.817 1.00 0.00 N ATOM 257 CA THR A 18 14.356 -5.118 -0.991 1.00 0.00 C ATOM 258 C THR A 18 14.227 -6.262 -2.001 1.00 0.00 C ATOM 259 O THR A 18 15.220 -6.913 -2.331 1.00 0.00 O ATOM 260 CB THR A 18 14.850 -5.698 0.352 1.00 0.00 C ATOM 261 OG1 THR A 18 13.869 -6.588 0.899 1.00 0.00 O ATOM 262 CG2 THR A 18 15.144 -4.586 1.349 1.00 0.00 C ATOM 0 H THR A 18 12.384 -4.877 -0.317 1.00 0.00 H new ATOM 0 HA THR A 18 15.079 -4.400 -1.378 1.00 0.00 H new ATOM 0 HB THR A 18 15.771 -6.249 0.162 1.00 0.00 H new ATOM 0 HG1 THR A 18 14.194 -6.951 1.749 1.00 0.00 H new ATOM 0 HG21 THR A 18 15.490 -5.020 2.287 1.00 0.00 H new ATOM 0 HG22 THR A 18 15.916 -3.931 0.946 1.00 0.00 H new ATOM 0 HG23 THR A 18 14.237 -4.010 1.529 1.00 0.00 H new ATOM 270 N ASN A 19 13.004 -6.503 -2.492 1.00 0.00 N ATOM 271 CA ASN A 19 12.751 -7.574 -3.456 1.00 0.00 C ATOM 272 C ASN A 19 11.671 -7.163 -4.456 1.00 0.00 C ATOM 273 O ASN A 19 11.030 -6.120 -4.291 1.00 0.00 O ATOM 274 CB ASN A 19 12.315 -8.849 -2.723 1.00 0.00 C ATOM 275 CG ASN A 19 13.472 -9.569 -2.054 1.00 0.00 C ATOM 276 OD1 ASN A 19 14.561 -9.678 -2.617 1.00 0.00 O ATOM 277 ND2 ASN A 19 13.244 -10.060 -0.840 1.00 0.00 N ATOM 0 H ASN A 19 12.175 -5.968 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 19 13.675 -7.766 -4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.569 -8.593 -1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 19 11.834 -9.524 -3.432 1.00 0.00 H new ATOM 0 HD21 ASN A 19 13.987 -10.549 -0.340 1.00 0.00 H new ATOM 0 HD22 ASN A 19 12.327 -9.948 -0.409 1.00 0.00 H new ATOM 284 N GLU A 20 11.475 -7.977 -5.498 1.00 0.00 N ATOM 285 CA GLU A 20 10.455 -7.672 -6.506 1.00 0.00 C ATOM 286 C GLU A 20 9.028 -7.850 -5.957 1.00 0.00 C ATOM 287 O GLU A 20 8.057 -7.548 -6.653 1.00 0.00 O ATOM 288 CB GLU A 20 10.657 -8.503 -7.776 1.00 0.00 C ATOM 289 CG GLU A 20 10.455 -9.997 -7.569 1.00 0.00 C ATOM 290 CD GLU A 20 10.519 -10.781 -8.868 1.00 0.00 C ATOM 291 OE1 GLU A 20 9.467 -10.929 -9.525 1.00 0.00 O ATOM 292 OE2 GLU A 20 11.620 -11.247 -9.226 1.00 0.00 O ATOM 0 H GLU A 20 11.998 -8.837 -5.664 1.00 0.00 H new ATOM 0 HA GLU A 20 10.576 -6.621 -6.767 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.964 -8.154 -8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.664 -8.331 -8.156 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.217 -10.371 -6.885 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.489 -10.167 -7.094 1.00 0.00 H new ATOM 299 N ASP A 21 8.901 -8.337 -4.715 1.00 0.00 N ATOM 300 CA ASP A 21 7.590 -8.518 -4.090 1.00 0.00 C ATOM 301 C ASP A 21 7.230 -7.290 -3.248 1.00 0.00 C ATOM 302 O ASP A 21 6.064 -6.895 -3.191 1.00 0.00 O ATOM 303 CB ASP A 21 7.566 -9.782 -3.225 1.00 0.00 C ATOM 304 CG ASP A 21 6.251 -9.956 -2.485 1.00 0.00 C ATOM 305 OD1 ASP A 21 5.305 -10.515 -3.080 1.00 0.00 O ATOM 306 OD2 ASP A 21 6.165 -9.529 -1.314 1.00 0.00 O ATOM 0 H ASP A 21 9.689 -8.611 -4.128 1.00 0.00 H new ATOM 0 HA ASP A 21 6.848 -8.633 -4.880 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.742 -10.653 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 21 8.382 -9.740 -2.504 1.00 0.00 H new ATOM 311 N GLU A 22 8.232 -6.691 -2.599 1.00 0.00 N ATOM 312 CA GLU A 22 8.017 -5.499 -1.782 1.00 0.00 C ATOM 313 C GLU A 22 7.934 -4.261 -2.670 1.00 0.00 C ATOM 314 O GLU A 22 8.692 -4.131 -3.634 1.00 0.00 O ATOM 315 CB GLU A 22 9.151 -5.326 -0.763 1.00 0.00 C ATOM 316 CG GLU A 22 8.800 -5.807 0.635 1.00 0.00 C ATOM 317 CD GLU A 22 8.594 -7.307 0.695 1.00 0.00 C ATOM 318 OE1 GLU A 22 9.599 -8.047 0.672 1.00 0.00 O ATOM 319 OE2 GLU A 22 7.426 -7.741 0.759 1.00 0.00 O ATOM 0 H GLU A 22 9.199 -7.014 -2.625 1.00 0.00 H new ATOM 0 HA GLU A 22 7.077 -5.621 -1.243 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.028 -5.869 -1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.427 -4.272 -0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.596 -5.524 1.324 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.893 -5.305 0.972 1.00 0.00 H new ATOM 326 N LEU A 23 7.018 -3.352 -2.341 1.00 0.00 N ATOM 327 CA LEU A 23 6.850 -2.126 -3.120 1.00 0.00 C ATOM 328 C LEU A 23 7.815 -1.046 -2.634 1.00 0.00 C ATOM 329 O LEU A 23 8.280 -1.091 -1.493 1.00 0.00 O ATOM 330 CB LEU A 23 5.399 -1.629 -3.052 1.00 0.00 C ATOM 331 CG LEU A 23 4.512 -2.034 -4.240 1.00 0.00 C ATOM 332 CD1 LEU A 23 3.049 -1.727 -3.952 1.00 0.00 C ATOM 333 CD2 LEU A 23 4.967 -1.323 -5.507 1.00 0.00 C ATOM 0 H LEU A 23 6.385 -3.440 -1.546 1.00 0.00 H new ATOM 0 HA LEU A 23 7.081 -2.350 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.945 -2.006 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.407 -0.541 -2.980 1.00 0.00 H new ATOM 0 HG LEU A 23 4.610 -3.109 -4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.440 -2.022 -4.807 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.728 -2.280 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.930 -0.658 -3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.329 -1.620 -6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.898 -0.245 -5.364 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.000 -1.595 -5.726 1.00 0.00 H new ATOM 345 N THR A 24 8.110 -0.072 -3.499 1.00 0.00 N ATOM 346 CA THR A 24 9.022 1.014 -3.148 1.00 0.00 C ATOM 347 C THR A 24 8.372 2.359 -3.456 1.00 0.00 C ATOM 348 O THR A 24 7.752 2.522 -4.508 1.00 0.00 O ATOM 349 CB THR A 24 10.354 0.898 -3.917 1.00 0.00 C ATOM 350 OG1 THR A 24 10.975 -0.362 -3.631 1.00 0.00 O ATOM 351 CG2 THR A 24 11.304 2.030 -3.551 1.00 0.00 C ATOM 0 H THR A 24 7.731 -0.015 -4.444 1.00 0.00 H new ATOM 0 HA THR A 24 9.234 0.942 -2.081 1.00 0.00 H new ATOM 0 HB THR A 24 10.134 0.966 -4.982 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.819 -0.430 -4.124 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.234 1.920 -4.110 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.843 2.986 -3.798 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.517 1.995 -2.482 1.00 0.00 H new ATOM 359 N PHE A 25 8.511 3.320 -2.544 1.00 0.00 N ATOM 360 CA PHE A 25 7.918 4.639 -2.742 1.00 0.00 C ATOM 361 C PHE A 25 8.524 5.684 -1.804 1.00 0.00 C ATOM 362 O PHE A 25 9.246 5.347 -0.862 1.00 0.00 O ATOM 363 CB PHE A 25 6.404 4.562 -2.514 1.00 0.00 C ATOM 364 CG PHE A 25 6.022 4.039 -1.156 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.982 4.886 -0.061 1.00 0.00 C ATOM 366 CD2 PHE A 25 5.708 2.701 -0.976 1.00 0.00 C ATOM 367 CE1 PHE A 25 5.635 4.411 1.188 1.00 0.00 C ATOM 368 CE2 PHE A 25 5.359 2.220 0.271 1.00 0.00 C ATOM 369 CZ PHE A 25 5.323 3.075 1.355 1.00 0.00 C ATOM 0 H PHE A 25 9.024 3.211 -1.669 1.00 0.00 H new ATOM 0 HA PHE A 25 8.129 4.948 -3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.975 5.555 -2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.963 3.921 -3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.225 5.931 -0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.737 2.027 -1.820 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.607 5.083 2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.114 1.176 0.398 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.052 2.700 2.331 1.00 0.00 H new ATOM 379 N ARG A 26 8.223 6.951 -2.072 1.00 0.00 N ATOM 380 CA ARG A 26 8.696 8.054 -1.234 1.00 0.00 C ATOM 381 C ARG A 26 7.511 8.654 -0.481 1.00 0.00 C ATOM 382 O ARG A 26 6.361 8.309 -0.763 1.00 0.00 O ATOM 383 CB ARG A 26 9.383 9.120 -2.090 1.00 0.00 C ATOM 384 CG ARG A 26 10.740 8.687 -2.617 1.00 0.00 C ATOM 385 CD ARG A 26 11.289 9.675 -3.634 1.00 0.00 C ATOM 386 NE ARG A 26 11.494 11.009 -3.067 1.00 0.00 N ATOM 387 CZ ARG A 26 11.893 12.067 -3.776 1.00 0.00 C ATOM 388 NH1 ARG A 26 12.133 11.955 -5.081 1.00 0.00 N ATOM 389 NH2 ARG A 26 12.055 13.243 -3.179 1.00 0.00 N ATOM 0 H ARG A 26 7.652 7.243 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 26 9.426 7.677 -0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.738 9.371 -2.932 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.504 10.028 -1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.440 8.593 -1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.655 7.702 -3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.235 9.301 -4.025 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.601 9.744 -4.477 1.00 0.00 H new ATOM 0 HE ARG A 26 11.321 11.138 -2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.012 11.055 -5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.438 12.769 -5.615 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.874 13.337 -2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.360 14.052 -3.720 1.00 0.00 H new ATOM 403 N GLU A 27 7.776 9.546 0.474 1.00 0.00 N ATOM 404 CA GLU A 27 6.695 10.162 1.243 1.00 0.00 C ATOM 405 C GLU A 27 5.866 11.097 0.357 1.00 0.00 C ATOM 406 O GLU A 27 6.401 11.763 -0.532 1.00 0.00 O ATOM 407 CB GLU A 27 7.255 10.912 2.457 1.00 0.00 C ATOM 408 CG GLU A 27 6.193 11.581 3.313 1.00 0.00 C ATOM 409 CD GLU A 27 6.772 12.610 4.264 1.00 0.00 C ATOM 410 OE1 GLU A 27 7.271 12.214 5.340 1.00 0.00 O ATOM 411 OE2 GLU A 27 6.725 13.814 3.934 1.00 0.00 O ATOM 0 H GLU A 27 8.714 9.854 0.731 1.00 0.00 H new ATOM 0 HA GLU A 27 6.039 9.371 1.607 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.818 10.213 3.075 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.958 11.669 2.111 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.460 12.062 2.665 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.662 10.821 3.886 1.00 0.00 H new ATOM 418 N GLY A 28 4.557 11.137 0.607 1.00 0.00 N ATOM 419 CA GLY A 28 3.670 11.961 -0.199 1.00 0.00 C ATOM 420 C GLY A 28 3.374 11.306 -1.536 1.00 0.00 C ATOM 421 O GLY A 28 3.910 11.712 -2.568 1.00 0.00 O ATOM 0 H GLY A 28 4.096 10.614 1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.738 12.131 0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.126 12.938 -0.363 1.00 0.00 H new ATOM 425 N GLU A 29 2.517 10.284 -1.509 1.00 0.00 N ATOM 426 CA GLU A 29 2.149 9.532 -2.711 1.00 0.00 C ATOM 427 C GLU A 29 0.971 8.615 -2.399 1.00 0.00 C ATOM 428 O GLU A 29 1.006 7.867 -1.418 1.00 0.00 O ATOM 429 CB GLU A 29 3.334 8.693 -3.206 1.00 0.00 C ATOM 430 CG GLU A 29 3.525 8.740 -4.715 1.00 0.00 C ATOM 431 CD GLU A 29 2.298 8.279 -5.477 1.00 0.00 C ATOM 432 OE1 GLU A 29 2.127 7.052 -5.644 1.00 0.00 O ATOM 433 OE2 GLU A 29 1.507 9.143 -5.906 1.00 0.00 O ATOM 0 H GLU A 29 2.060 9.955 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 29 1.869 10.238 -3.493 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.245 9.045 -2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.189 7.657 -2.899 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.771 9.759 -5.014 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.374 8.114 -4.989 1.00 0.00 H new ATOM 440 N ILE A 30 -0.070 8.663 -3.230 1.00 0.00 N ATOM 441 CA ILE A 30 -1.258 7.845 -2.995 1.00 0.00 C ATOM 442 C ILE A 30 -1.166 6.496 -3.702 1.00 0.00 C ATOM 443 O ILE A 30 -0.911 6.424 -4.908 1.00 0.00 O ATOM 444 CB ILE A 30 -2.545 8.570 -3.458 1.00 0.00 C ATOM 445 CG1 ILE A 30 -2.669 9.937 -2.775 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.780 7.719 -3.176 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.720 9.865 -1.263 1.00 0.00 C ATOM 0 H ILE A 30 -0.115 9.252 -4.062 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.307 7.677 -1.919 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.477 8.726 -4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.824 10.558 -3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.570 10.432 -3.136 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.672 8.250 -3.510 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.699 6.772 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.852 7.526 -2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.808 10.871 -0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.581 9.272 -0.956 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.808 9.400 -0.890 1.00 0.00 H new ATOM 459 N ILE A 31 -1.376 5.432 -2.929 1.00 0.00 N ATOM 460 CA ILE A 31 -1.324 4.069 -3.444 1.00 0.00 C ATOM 461 C ILE A 31 -2.719 3.453 -3.505 1.00 0.00 C ATOM 462 O ILE A 31 -3.574 3.732 -2.660 1.00 0.00 O ATOM 463 CB ILE A 31 -0.412 3.172 -2.581 1.00 0.00 C ATOM 464 CG1 ILE A 31 0.964 3.819 -2.407 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.278 1.789 -3.206 1.00 0.00 C ATOM 466 CD1 ILE A 31 1.863 3.079 -1.438 1.00 0.00 C ATOM 0 H ILE A 31 -1.586 5.492 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.910 4.127 -4.451 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.867 3.061 -1.597 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.456 3.873 -3.378 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.833 4.844 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.369 1.170 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.262 1.326 -3.280 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.156 1.880 -4.202 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.821 3.594 -1.364 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.392 3.048 -0.456 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.024 2.062 -1.796 1.00 0.00 H new ATOM 478 N HIS A 32 -2.934 2.606 -4.505 1.00 0.00 N ATOM 479 CA HIS A 32 -4.224 1.948 -4.692 1.00 0.00 C ATOM 480 C HIS A 32 -4.324 0.727 -3.780 1.00 0.00 C ATOM 481 O HIS A 32 -3.464 -0.150 -3.819 1.00 0.00 O ATOM 482 CB HIS A 32 -4.421 1.533 -6.156 1.00 0.00 C ATOM 483 CG HIS A 32 -4.011 2.577 -7.155 1.00 0.00 C ATOM 484 ND1 HIS A 32 -3.780 3.906 -7.013 1.00 0.00 N flip ATOM 485 CD2 HIS A 32 -3.782 2.293 -8.485 1.00 0.00 C flip ATOM 486 CE1 HIS A 32 -3.421 4.390 -8.246 1.00 0.00 C flip ATOM 487 NE2 HIS A 32 -3.427 3.398 -9.116 1.00 0.00 N flip ATOM 0 H HIS A 32 -2.231 2.358 -5.201 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.011 2.655 -4.431 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.850 0.623 -6.344 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.471 1.288 -6.314 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.878 1.318 -8.940 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.173 5.417 -8.468 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.197 3.472 -10.107 1.00 0.00 H new ATOM 496 N LEU A 33 -5.378 0.670 -2.962 1.00 0.00 N ATOM 497 CA LEU A 33 -5.564 -0.444 -2.039 1.00 0.00 C ATOM 498 C LEU A 33 -6.353 -1.556 -2.719 1.00 0.00 C ATOM 499 O LEU A 33 -7.532 -1.389 -3.037 1.00 0.00 O ATOM 500 CB LEU A 33 -6.285 0.019 -0.765 1.00 0.00 C ATOM 501 CG LEU A 33 -6.306 -0.997 0.386 1.00 0.00 C ATOM 502 CD1 LEU A 33 -6.721 -0.327 1.685 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.240 -2.160 0.072 1.00 0.00 C ATOM 0 H LEU A 33 -6.110 1.379 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.584 -0.826 -1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.810 0.934 -0.411 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.313 0.273 -1.022 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.296 -1.390 0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.730 -1.064 2.488 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.013 0.466 1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.718 0.099 1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.236 -2.865 0.904 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.252 -1.784 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.901 -2.665 -0.833 1.00 0.00 H new ATOM 515 N ILE A 34 -5.688 -2.686 -2.946 1.00 0.00 N ATOM 516 CA ILE A 34 -6.314 -3.821 -3.622 1.00 0.00 C ATOM 517 C ILE A 34 -7.038 -4.741 -2.637 1.00 0.00 C ATOM 518 O ILE A 34 -8.195 -5.099 -2.863 1.00 0.00 O ATOM 519 CB ILE A 34 -5.277 -4.635 -4.436 1.00 0.00 C ATOM 520 CG1 ILE A 34 -4.480 -3.718 -5.369 1.00 0.00 C ATOM 521 CG2 ILE A 34 -5.951 -5.741 -5.234 1.00 0.00 C ATOM 522 CD1 ILE A 34 -5.336 -2.961 -6.364 1.00 0.00 C ATOM 0 H ILE A 34 -4.718 -2.841 -2.673 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.052 -3.407 -4.309 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.588 -5.097 -3.728 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.920 -3.002 -4.767 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.750 -4.316 -5.914 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.199 -6.295 -5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.468 -6.418 -4.553 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.671 -5.304 -5.926 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.700 -2.334 -6.988 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.876 -3.669 -6.992 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.049 -2.334 -5.828 1.00 0.00 H new ATOM 534 N SER A 35 -6.362 -5.119 -1.548 1.00 0.00 N ATOM 535 CA SER A 35 -6.967 -5.999 -0.543 1.00 0.00 C ATOM 536 C SER A 35 -6.332 -5.807 0.833 1.00 0.00 C ATOM 537 O SER A 35 -5.104 -5.783 0.959 1.00 0.00 O ATOM 538 CB SER A 35 -6.829 -7.464 -0.970 1.00 0.00 C ATOM 539 OG SER A 35 -7.603 -7.740 -2.125 1.00 0.00 O ATOM 0 H SER A 35 -5.405 -4.833 -1.341 1.00 0.00 H new ATOM 0 HA SER A 35 -8.022 -5.734 -0.470 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.781 -7.690 -1.169 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.145 -8.114 -0.154 1.00 0.00 H new ATOM 0 HG SER A 35 -8.023 -6.914 -2.442 1.00 0.00 H new ATOM 545 N LYS A 36 -7.172 -5.673 1.868 1.00 0.00 N ATOM 546 CA LYS A 36 -6.676 -5.506 3.237 1.00 0.00 C ATOM 547 C LYS A 36 -6.323 -6.863 3.863 1.00 0.00 C ATOM 548 O LYS A 36 -5.722 -6.920 4.937 1.00 0.00 O ATOM 549 CB LYS A 36 -7.704 -4.774 4.107 1.00 0.00 C ATOM 550 CG LYS A 36 -7.962 -3.337 3.685 1.00 0.00 C ATOM 551 CD LYS A 36 -8.997 -2.670 4.581 1.00 0.00 C ATOM 552 CE LYS A 36 -9.177 -1.200 4.234 1.00 0.00 C ATOM 553 NZ LYS A 36 -10.160 -0.531 5.135 1.00 0.00 N ATOM 0 H LYS A 36 -8.188 -5.677 1.783 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.770 -4.901 3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.645 -5.324 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.360 -4.782 5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.030 -2.773 3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.307 -3.316 2.651 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.951 -3.187 4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.691 -2.763 5.623 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.216 -0.690 4.303 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.512 -1.109 3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.795 0.069 4.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.718 -1.252 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.653 0.056 5.827 1.00 0.00 H new ATOM 567 N GLU A 37 -6.707 -7.951 3.185 1.00 0.00 N ATOM 568 CA GLU A 37 -6.417 -9.305 3.639 1.00 0.00 C ATOM 569 C GLU A 37 -5.500 -9.979 2.623 1.00 0.00 C ATOM 570 O GLU A 37 -5.950 -10.396 1.554 1.00 0.00 O ATOM 571 CB GLU A 37 -7.715 -10.106 3.812 1.00 0.00 C ATOM 572 CG GLU A 37 -7.502 -11.524 4.325 1.00 0.00 C ATOM 573 CD GLU A 37 -6.763 -11.565 5.651 1.00 0.00 C ATOM 574 OE1 GLU A 37 -7.427 -11.474 6.705 1.00 0.00 O ATOM 575 OE2 GLU A 37 -5.519 -11.686 5.634 1.00 0.00 O ATOM 0 H GLU A 37 -7.226 -7.912 2.308 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.920 -9.266 4.608 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.369 -9.574 4.503 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.233 -10.151 2.854 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.469 -12.014 4.438 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.941 -12.093 3.584 1.00 0.00 H new ATOM 582 N THR A 38 -4.207 -10.063 2.948 1.00 0.00 N ATOM 583 CA THR A 38 -3.229 -10.679 2.050 1.00 0.00 C ATOM 584 C THR A 38 -2.776 -12.063 2.544 1.00 0.00 C ATOM 585 O THR A 38 -2.002 -12.744 1.867 1.00 0.00 O ATOM 586 CB THR A 38 -1.987 -9.775 1.887 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.237 -9.737 3.110 1.00 0.00 O ATOM 588 CG2 THR A 38 -2.395 -8.360 1.503 1.00 0.00 C ATOM 0 H THR A 38 -3.815 -9.714 3.823 1.00 0.00 H new ATOM 0 HA THR A 38 -3.728 -10.802 1.089 1.00 0.00 H new ATOM 0 HB THR A 38 -1.368 -10.193 1.093 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.451 -9.163 2.994 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.504 -7.741 1.394 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.940 -8.382 0.559 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.034 -7.942 2.281 1.00 0.00 H new ATOM 596 N GLY A 39 -3.270 -12.478 3.715 1.00 0.00 N ATOM 597 CA GLY A 39 -2.885 -13.758 4.285 1.00 0.00 C ATOM 598 C GLY A 39 -2.049 -13.604 5.551 1.00 0.00 C ATOM 599 O GLY A 39 -1.815 -14.576 6.269 1.00 0.00 O ATOM 0 H GLY A 39 -3.933 -11.945 4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.781 -14.335 4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.319 -14.326 3.546 1.00 0.00 H new ATOM 603 N GLU A 40 -1.601 -12.370 5.816 1.00 0.00 N ATOM 604 CA GLU A 40 -0.813 -12.053 7.005 1.00 0.00 C ATOM 605 C GLU A 40 -1.413 -10.824 7.691 1.00 0.00 C ATOM 606 O GLU A 40 -1.704 -9.818 7.042 1.00 0.00 O ATOM 607 CB GLU A 40 0.649 -11.775 6.639 1.00 0.00 C ATOM 608 CG GLU A 40 1.269 -12.804 5.706 1.00 0.00 C ATOM 609 CD GLU A 40 1.324 -12.317 4.271 1.00 0.00 C ATOM 610 OE1 GLU A 40 0.344 -12.536 3.530 1.00 0.00 O ATOM 611 OE2 GLU A 40 2.348 -11.712 3.891 1.00 0.00 O ATOM 0 H GLU A 40 -1.776 -11.568 5.211 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.838 -12.909 7.679 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.713 -10.793 6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.238 -11.731 7.555 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.277 -13.040 6.047 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.693 -13.728 5.752 1.00 0.00 H new ATOM 618 N ALA A 41 -1.589 -10.909 9.011 1.00 0.00 N ATOM 619 CA ALA A 41 -2.146 -9.797 9.782 1.00 0.00 C ATOM 620 C ALA A 41 -1.202 -8.595 9.747 1.00 0.00 C ATOM 621 O ALA A 41 0.015 -8.753 9.855 1.00 0.00 O ATOM 622 CB ALA A 41 -2.418 -10.219 11.222 1.00 0.00 C ATOM 0 H ALA A 41 -1.355 -11.732 9.566 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.093 -9.508 9.326 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -2.832 -9.376 11.776 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.130 -11.044 11.231 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.487 -10.539 11.690 1.00 0.00 H new ATOM 628 N GLY A 42 -1.770 -7.392 9.600 1.00 0.00 N ATOM 629 CA GLY A 42 -0.956 -6.181 9.550 1.00 0.00 C ATOM 630 C GLY A 42 -0.411 -5.867 8.159 1.00 0.00 C ATOM 631 O GLY A 42 0.043 -4.747 7.914 1.00 0.00 O ATOM 0 H GLY A 42 -2.774 -7.236 9.515 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.553 -5.337 9.896 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.121 -6.286 10.243 1.00 0.00 H new ATOM 635 N TRP A 43 -0.449 -6.846 7.252 1.00 0.00 N ATOM 636 CA TRP A 43 0.056 -6.654 5.896 1.00 0.00 C ATOM 637 C TRP A 43 -1.068 -6.287 4.933 1.00 0.00 C ATOM 638 O TRP A 43 -2.139 -6.900 4.950 1.00 0.00 O ATOM 639 CB TRP A 43 0.760 -7.922 5.400 1.00 0.00 C ATOM 640 CG TRP A 43 2.106 -8.153 6.019 1.00 0.00 C ATOM 641 CD1 TRP A 43 2.392 -8.967 7.077 1.00 0.00 C ATOM 642 CD2 TRP A 43 3.350 -7.570 5.613 1.00 0.00 C ATOM 643 NE1 TRP A 43 3.738 -8.929 7.351 1.00 0.00 N ATOM 644 CE2 TRP A 43 4.348 -8.078 6.466 1.00 0.00 C ATOM 645 CE3 TRP A 43 3.719 -6.669 4.609 1.00 0.00 C ATOM 646 CZ2 TRP A 43 5.687 -7.716 6.345 1.00 0.00 C ATOM 647 CZ3 TRP A 43 5.049 -6.309 4.490 1.00 0.00 C ATOM 648 CH2 TRP A 43 6.019 -6.834 5.353 1.00 0.00 C ATOM 0 H TRP A 43 -0.824 -7.777 7.434 1.00 0.00 H new ATOM 0 HA TRP A 43 0.771 -5.831 5.926 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.124 -8.783 5.606 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.874 -7.862 4.318 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.666 -9.555 7.619 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.207 -9.449 8.092 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.978 -6.261 3.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.437 -8.117 7.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.344 -5.612 3.720 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.050 -6.537 5.233 1.00 0.00 H new ATOM 659 N TRP A 44 -0.807 -5.294 4.082 1.00 0.00 N ATOM 660 CA TRP A 44 -1.784 -4.840 3.099 1.00 0.00 C ATOM 661 C TRP A 44 -1.220 -4.967 1.686 1.00 0.00 C ATOM 662 O TRP A 44 -0.005 -5.062 1.499 1.00 0.00 O ATOM 663 CB TRP A 44 -2.201 -3.393 3.381 1.00 0.00 C ATOM 664 CG TRP A 44 -3.354 -3.271 4.336 1.00 0.00 C ATOM 665 CD1 TRP A 44 -3.953 -4.277 5.042 1.00 0.00 C ATOM 666 CD2 TRP A 44 -4.048 -2.070 4.686 1.00 0.00 C ATOM 667 NE1 TRP A 44 -4.976 -3.773 5.808 1.00 0.00 N ATOM 668 CE2 TRP A 44 -5.054 -2.421 5.606 1.00 0.00 C ATOM 669 CE3 TRP A 44 -3.916 -0.731 4.312 1.00 0.00 C ATOM 670 CZ2 TRP A 44 -5.923 -1.480 6.156 1.00 0.00 C ATOM 671 CZ3 TRP A 44 -4.779 0.200 4.856 1.00 0.00 C ATOM 672 CH2 TRP A 44 -5.771 -0.177 5.770 1.00 0.00 C ATOM 0 H TRP A 44 0.078 -4.788 4.056 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.668 -5.473 3.177 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.347 -2.851 3.786 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.468 -2.911 2.440 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.664 -5.317 5.003 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.579 -4.317 6.426 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.153 -0.429 3.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -6.688 -1.769 6.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.687 1.238 4.571 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.429 0.576 6.178 1.00 0.00 H new ATOM 683 N LYS A 45 -2.105 -4.968 0.694 1.00 0.00 N ATOM 684 CA LYS A 45 -1.685 -5.093 -0.696 1.00 0.00 C ATOM 685 C LYS A 45 -2.251 -3.959 -1.542 1.00 0.00 C ATOM 686 O LYS A 45 -3.430 -3.614 -1.431 1.00 0.00 O ATOM 687 CB LYS A 45 -2.115 -6.447 -1.266 1.00 0.00 C ATOM 688 CG LYS A 45 -1.337 -6.848 -2.509 1.00 0.00 C ATOM 689 CD LYS A 45 -1.404 -8.346 -2.754 1.00 0.00 C ATOM 690 CE LYS A 45 -0.414 -8.777 -3.825 1.00 0.00 C ATOM 691 NZ LYS A 45 -0.385 -10.256 -3.998 1.00 0.00 N ATOM 0 H LYS A 45 -3.113 -4.884 0.826 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.597 -5.030 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.986 -7.213 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.178 -6.412 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.736 -6.319 -3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.296 -6.543 -2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.193 -8.878 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.414 -8.622 -3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.678 -8.307 -4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.583 -8.424 -3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.303 -10.506 -4.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.108 -10.705 -3.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.329 -10.592 -4.276 1.00 0.00 H new ATOM 705 N GLY A 46 -1.397 -3.383 -2.386 1.00 0.00 N ATOM 706 CA GLY A 46 -1.813 -2.292 -3.245 1.00 0.00 C ATOM 707 C GLY A 46 -1.086 -2.287 -4.579 1.00 0.00 C ATOM 708 O GLY A 46 -0.181 -3.094 -4.806 1.00 0.00 O ATOM 0 H GLY A 46 -0.420 -3.656 -2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.886 -2.362 -3.421 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.635 -1.345 -2.735 1.00 0.00 H new ATOM 712 N GLU A 47 -1.483 -1.371 -5.460 1.00 0.00 N ATOM 713 CA GLU A 47 -0.866 -1.245 -6.777 1.00 0.00 C ATOM 714 C GLU A 47 -0.232 0.136 -6.921 1.00 0.00 C ATOM 715 O GLU A 47 -0.884 1.160 -6.712 1.00 0.00 O ATOM 716 CB GLU A 47 -1.897 -1.498 -7.886 1.00 0.00 C ATOM 717 CG GLU A 47 -1.298 -1.556 -9.285 1.00 0.00 C ATOM 718 CD GLU A 47 -1.417 -0.237 -10.027 1.00 0.00 C ATOM 719 OE1 GLU A 47 -2.455 -0.018 -10.689 1.00 0.00 O ATOM 720 OE2 GLU A 47 -0.475 0.578 -9.945 1.00 0.00 O ATOM 0 H GLU A 47 -2.233 -0.703 -5.283 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.084 -1.998 -6.875 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.411 -2.437 -7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.649 -0.710 -7.856 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.247 -1.835 -9.215 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.798 -2.337 -9.858 1.00 0.00 H new ATOM 727 N LEU A 48 1.051 0.139 -7.280 1.00 0.00 N ATOM 728 CA LEU A 48 1.815 1.371 -7.451 1.00 0.00 C ATOM 729 C LEU A 48 2.659 1.318 -8.723 1.00 0.00 C ATOM 730 O LEU A 48 3.632 0.561 -8.794 1.00 0.00 O ATOM 731 CB LEU A 48 2.735 1.587 -6.243 1.00 0.00 C ATOM 732 CG LEU A 48 3.625 2.832 -6.316 1.00 0.00 C ATOM 733 CD1 LEU A 48 2.780 4.091 -6.238 1.00 0.00 C ATOM 734 CD2 LEU A 48 4.668 2.816 -5.205 1.00 0.00 C ATOM 0 H LEU A 48 1.587 -0.710 -7.460 1.00 0.00 H new ATOM 0 HA LEU A 48 1.110 2.198 -7.532 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.120 1.651 -5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.373 0.710 -6.131 1.00 0.00 H new ATOM 0 HG LEU A 48 4.148 2.825 -7.272 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.426 4.967 -6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.076 4.109 -7.070 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.230 4.102 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.289 3.709 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.168 2.798 -4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.294 1.930 -5.307 1.00 0.00 H new ATOM 746 N ASN A 49 2.281 2.111 -9.728 1.00 0.00 N ATOM 747 CA ASN A 49 3.022 2.147 -10.993 1.00 0.00 C ATOM 748 C ASN A 49 3.086 0.762 -11.641 1.00 0.00 C ATOM 749 O ASN A 49 4.127 0.351 -12.160 1.00 0.00 O ATOM 750 CB ASN A 49 4.432 2.720 -10.781 1.00 0.00 C ATOM 751 CG ASN A 49 4.415 4.174 -10.323 1.00 0.00 C ATOM 752 OD1 ASN A 49 3.486 4.621 -9.647 1.00 0.00 O ATOM 753 ND2 ASN A 49 5.447 4.927 -10.694 1.00 0.00 N ATOM 0 H ASN A 49 1.473 2.733 -9.693 1.00 0.00 H new ATOM 0 HA ASN A 49 2.485 2.805 -11.676 1.00 0.00 H new ATOM 0 HB2 ASN A 49 4.957 2.117 -10.041 1.00 0.00 H new ATOM 0 HB3 ASN A 49 4.994 2.643 -11.712 1.00 0.00 H new ATOM 0 HD21 ASN A 49 5.487 5.908 -10.419 1.00 0.00 H new ATOM 0 HD22 ASN A 49 6.198 4.523 -11.253 1.00 0.00 H new ATOM 760 N GLY A 50 1.953 0.051 -11.605 1.00 0.00 N ATOM 761 CA GLY A 50 1.862 -1.254 -12.233 1.00 0.00 C ATOM 762 C GLY A 50 2.428 -2.405 -11.421 1.00 0.00 C ATOM 763 O GLY A 50 2.374 -3.547 -11.882 1.00 0.00 O ATOM 0 H GLY A 50 1.096 0.363 -11.148 1.00 0.00 H new ATOM 0 HA2 GLY A 50 0.814 -1.463 -12.448 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.382 -1.216 -13.190 1.00 0.00 H new ATOM 767 N LYS A 51 2.966 -2.153 -10.225 1.00 0.00 N ATOM 768 CA LYS A 51 3.527 -3.226 -9.415 1.00 0.00 C ATOM 769 C LYS A 51 2.674 -3.485 -8.179 1.00 0.00 C ATOM 770 O LYS A 51 2.271 -2.550 -7.485 1.00 0.00 O ATOM 771 CB LYS A 51 4.953 -2.865 -8.985 1.00 0.00 C ATOM 772 CG LYS A 51 6.038 -3.402 -9.906 1.00 0.00 C ATOM 773 CD LYS A 51 5.841 -2.943 -11.343 1.00 0.00 C ATOM 774 CE LYS A 51 5.598 -4.118 -12.278 1.00 0.00 C ATOM 775 NZ LYS A 51 6.774 -5.034 -12.350 1.00 0.00 N ATOM 0 H LYS A 51 3.023 -1.226 -9.804 1.00 0.00 H new ATOM 0 HA LYS A 51 3.543 -4.132 -10.020 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.041 -1.780 -8.933 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.125 -3.247 -7.979 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.013 -3.071 -9.550 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.039 -4.491 -9.870 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.996 -2.256 -11.394 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.721 -2.391 -11.673 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.725 -4.676 -11.938 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.369 -3.745 -13.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.724 -5.595 -13.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.651 -4.474 -12.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.768 -5.672 -11.529 1.00 0.00 H new ATOM 789 N GLU A 52 2.412 -4.761 -7.913 1.00 0.00 N ATOM 790 CA GLU A 52 1.628 -5.164 -6.749 1.00 0.00 C ATOM 791 C GLU A 52 2.549 -5.771 -5.693 1.00 0.00 C ATOM 792 O GLU A 52 3.525 -6.445 -6.032 1.00 0.00 O ATOM 793 CB GLU A 52 0.529 -6.168 -7.141 1.00 0.00 C ATOM 794 CG GLU A 52 0.979 -7.278 -8.085 1.00 0.00 C ATOM 795 CD GLU A 52 1.912 -8.281 -7.429 1.00 0.00 C ATOM 796 OE1 GLU A 52 1.510 -8.897 -6.418 1.00 0.00 O ATOM 797 OE2 GLU A 52 3.045 -8.451 -7.927 1.00 0.00 O ATOM 0 H GLU A 52 2.733 -5.538 -8.491 1.00 0.00 H new ATOM 0 HA GLU A 52 1.141 -4.280 -6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 52 0.132 -6.622 -6.233 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.290 -5.623 -7.609 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.101 -7.802 -8.464 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.480 -6.834 -8.945 1.00 0.00 H new ATOM 804 N GLY A 53 2.265 -5.522 -4.421 1.00 0.00 N ATOM 805 CA GLY A 53 3.102 -6.075 -3.370 1.00 0.00 C ATOM 806 C GLY A 53 2.611 -5.738 -1.979 1.00 0.00 C ATOM 807 O GLY A 53 1.661 -4.967 -1.818 1.00 0.00 O ATOM 0 H GLY A 53 1.481 -4.955 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.145 -7.159 -3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.119 -5.702 -3.490 1.00 0.00 H new ATOM 811 N VAL A 54 3.265 -6.309 -0.971 1.00 0.00 N ATOM 812 CA VAL A 54 2.882 -6.065 0.413 1.00 0.00 C ATOM 813 C VAL A 54 3.696 -4.931 1.005 1.00 0.00 C ATOM 814 O VAL A 54 4.793 -4.611 0.536 1.00 0.00 O ATOM 815 CB VAL A 54 3.015 -7.323 1.294 1.00 0.00 C ATOM 816 CG1 VAL A 54 2.078 -8.410 0.797 1.00 0.00 C ATOM 817 CG2 VAL A 54 4.454 -7.824 1.340 1.00 0.00 C ATOM 0 H VAL A 54 4.058 -6.940 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 54 1.829 -5.785 0.399 1.00 0.00 H new ATOM 0 HB VAL A 54 2.733 -7.055 2.312 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.180 -9.294 1.426 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.050 -8.051 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 54 2.331 -8.666 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 54 4.510 -8.712 1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.785 -8.073 0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.097 -7.046 1.751 1.00 0.00 H new ATOM 827 N PHE A 55 3.136 -4.328 2.042 1.00 0.00 N ATOM 828 CA PHE A 55 3.765 -3.202 2.706 1.00 0.00 C ATOM 829 C PHE A 55 3.155 -2.964 4.087 1.00 0.00 C ATOM 830 O PHE A 55 2.065 -3.458 4.393 1.00 0.00 O ATOM 831 CB PHE A 55 3.583 -1.950 1.838 1.00 0.00 C ATOM 832 CG PHE A 55 2.140 -1.531 1.716 1.00 0.00 C ATOM 833 CD1 PHE A 55 1.285 -2.189 0.844 1.00 0.00 C ATOM 834 CD2 PHE A 55 1.632 -0.505 2.495 1.00 0.00 C ATOM 835 CE1 PHE A 55 -0.047 -1.832 0.754 1.00 0.00 C ATOM 836 CE2 PHE A 55 0.300 -0.139 2.405 1.00 0.00 C ATOM 837 CZ PHE A 55 -0.540 -0.805 1.536 1.00 0.00 C ATOM 0 H PHE A 55 2.240 -4.604 2.443 1.00 0.00 H new ATOM 0 HA PHE A 55 4.825 -3.420 2.840 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.160 -1.130 2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.987 -2.140 0.844 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.665 -2.990 0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.283 0.016 3.181 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.702 -2.355 0.073 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.081 0.667 3.014 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.581 -0.524 1.467 1.00 0.00 H new ATOM 847 N PRO A 56 3.854 -2.197 4.937 1.00 0.00 N ATOM 848 CA PRO A 56 3.366 -1.871 6.272 1.00 0.00 C ATOM 849 C PRO A 56 2.067 -1.102 6.181 1.00 0.00 C ATOM 850 O PRO A 56 1.924 -0.205 5.348 1.00 0.00 O ATOM 851 CB PRO A 56 4.464 -0.951 6.851 1.00 0.00 C ATOM 852 CG PRO A 56 5.657 -1.120 5.961 1.00 0.00 C ATOM 853 CD PRO A 56 5.130 -1.534 4.624 1.00 0.00 C ATOM 0 HA PRO A 56 3.178 -2.758 6.877 1.00 0.00 H new ATOM 0 HB2 PRO A 56 4.134 0.088 6.868 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.702 -1.226 7.878 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.220 -0.190 5.886 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.337 -1.873 6.361 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.984 -0.675 3.969 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.817 -2.210 4.115 1.00 0.00 H new ATOM 861 N ASP A 57 1.122 -1.442 7.052 1.00 0.00 N ATOM 862 CA ASP A 57 -0.181 -0.787 7.046 1.00 0.00 C ATOM 863 C ASP A 57 -0.147 0.428 7.989 1.00 0.00 C ATOM 864 O ASP A 57 -1.148 1.120 8.172 1.00 0.00 O ATOM 865 CB ASP A 57 -1.292 -1.773 7.441 1.00 0.00 C ATOM 866 CG ASP A 57 -1.616 -1.759 8.927 1.00 0.00 C ATOM 867 OD1 ASP A 57 -0.826 -2.320 9.717 1.00 0.00 O ATOM 868 OD2 ASP A 57 -2.664 -1.184 9.302 1.00 0.00 O ATOM 0 H ASP A 57 1.233 -2.162 7.766 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.403 -0.440 6.037 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.195 -1.535 6.878 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.992 -2.780 7.152 1.00 0.00 H new ATOM 873 N ASN A 58 1.034 0.676 8.572 1.00 0.00 N ATOM 874 CA ASN A 58 1.262 1.781 9.489 1.00 0.00 C ATOM 875 C ASN A 58 2.061 2.912 8.812 1.00 0.00 C ATOM 876 O ASN A 58 2.264 3.974 9.403 1.00 0.00 O ATOM 877 CB ASN A 58 2.034 1.256 10.700 1.00 0.00 C ATOM 878 CG ASN A 58 1.276 0.181 11.458 1.00 0.00 C ATOM 879 OD1 ASN A 58 0.044 0.156 11.464 1.00 0.00 O ATOM 880 ND2 ASN A 58 2.014 -0.717 12.103 1.00 0.00 N ATOM 0 H ASN A 58 1.862 0.103 8.412 1.00 0.00 H new ATOM 0 HA ASN A 58 0.300 2.191 9.797 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.992 0.854 10.369 1.00 0.00 H new ATOM 0 HB3 ASN A 58 2.252 2.085 11.374 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.562 -1.465 12.630 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.032 -0.658 12.071 1.00 0.00 H new ATOM 887 N PHE A 59 2.502 2.669 7.563 1.00 0.00 N ATOM 888 CA PHE A 59 3.282 3.643 6.792 1.00 0.00 C ATOM 889 C PHE A 59 2.383 4.461 5.855 1.00 0.00 C ATOM 890 O PHE A 59 2.874 5.194 4.991 1.00 0.00 O ATOM 891 CB PHE A 59 4.360 2.913 5.977 1.00 0.00 C ATOM 892 CG PHE A 59 5.613 2.615 6.756 1.00 0.00 C ATOM 893 CD1 PHE A 59 5.572 1.811 7.886 1.00 0.00 C ATOM 894 CD2 PHE A 59 6.832 3.141 6.359 1.00 0.00 C ATOM 895 CE1 PHE A 59 6.721 1.539 8.602 1.00 0.00 C ATOM 896 CE2 PHE A 59 7.985 2.873 7.072 1.00 0.00 C ATOM 897 CZ PHE A 59 7.930 2.071 8.196 1.00 0.00 C ATOM 0 H PHE A 59 2.326 1.796 7.066 1.00 0.00 H new ATOM 0 HA PHE A 59 3.755 4.332 7.492 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.946 1.977 5.601 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.619 3.519 5.109 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.630 1.393 8.209 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.882 3.768 5.481 1.00 0.00 H new ATOM 0 HE1 PHE A 59 6.675 0.911 9.479 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.928 3.290 6.751 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.829 1.861 8.756 1.00 0.00 H new ATOM 907 N ALA A 60 1.068 4.331 6.037 1.00 0.00 N ATOM 908 CA ALA A 60 0.097 5.054 5.226 1.00 0.00 C ATOM 909 C ALA A 60 -1.193 5.266 6.010 1.00 0.00 C ATOM 910 O ALA A 60 -1.486 4.529 6.954 1.00 0.00 O ATOM 911 CB ALA A 60 -0.174 4.316 3.921 1.00 0.00 C ATOM 0 H ALA A 60 0.652 3.726 6.745 1.00 0.00 H new ATOM 0 HA ALA A 60 0.512 6.031 4.977 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.902 4.874 3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.754 4.222 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.568 3.324 4.139 1.00 0.00 H new ATOM 917 N VAL A 61 -1.966 6.266 5.599 1.00 0.00 N ATOM 918 CA VAL A 61 -3.222 6.584 6.261 1.00 0.00 C ATOM 919 C VAL A 61 -4.400 6.325 5.325 1.00 0.00 C ATOM 920 O VAL A 61 -4.532 6.954 4.271 1.00 0.00 O ATOM 921 CB VAL A 61 -3.247 8.040 6.780 1.00 0.00 C ATOM 922 CG1 VAL A 61 -3.080 9.037 5.639 1.00 0.00 C ATOM 923 CG2 VAL A 61 -4.530 8.313 7.557 1.00 0.00 C ATOM 0 H VAL A 61 -1.742 6.870 4.808 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.311 5.929 7.128 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.403 8.168 7.458 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.102 10.052 6.036 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.126 8.863 5.140 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.892 8.910 4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.527 9.343 7.913 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.390 8.157 6.906 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.591 7.635 8.408 1.00 0.00 H new ATOM 933 N GLN A 62 -5.249 5.383 5.729 1.00 0.00 N ATOM 934 CA GLN A 62 -6.435 5.014 4.966 1.00 0.00 C ATOM 935 C GLN A 62 -7.563 6.013 5.192 1.00 0.00 C ATOM 936 O GLN A 62 -7.756 6.501 6.308 1.00 0.00 O ATOM 937 CB GLN A 62 -6.911 3.619 5.379 1.00 0.00 C ATOM 938 CG GLN A 62 -7.854 2.988 4.365 1.00 0.00 C ATOM 939 CD GLN A 62 -7.190 2.745 3.024 1.00 0.00 C ATOM 940 OE1 GLN A 62 -5.997 2.452 2.951 1.00 0.00 O ATOM 941 NE2 GLN A 62 -7.959 2.876 1.952 1.00 0.00 N ATOM 0 H GLN A 62 -5.133 4.855 6.594 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.168 5.017 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.045 2.971 5.514 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.414 3.684 6.344 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.225 2.042 4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -8.719 3.637 4.226 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -8.944 3.120 2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.566 2.733 1.022 1.00 0.00 H new