USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 12 GLN : amide:sc= -0.887! C(o=-0.29!,f=-15!) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -164:sc= 0.598 (180deg=-0.0917) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.0017) USER MOD Single : A 9 ASN : amide:sc= -3.42! C(o=-3.4!,f=-12!) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 20 THR OG1 : rot -130:sc= -1.83! USER MOD Single : A 28 SER OG : rot 13:sc= 0.12 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.51! K(o=-2.5!,f=-0.84) USER MOD Single : A 46 SER OG : rot -47:sc= 0.295 USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.096 7.650 -12.156 1.00 0.00 N ATOM 21 CA TYR A 2 2.184 7.088 -10.780 1.00 0.00 C ATOM 22 C TYR A 2 0.816 6.529 -10.366 1.00 0.00 C ATOM 23 O TYR A 2 -0.070 6.371 -11.183 1.00 0.00 O ATOM 24 CB TYR A 2 2.642 8.192 -9.807 1.00 0.00 C ATOM 25 CG TYR A 2 1.473 9.073 -9.405 1.00 0.00 C ATOM 26 CD1 TYR A 2 0.788 9.815 -10.376 1.00 0.00 C ATOM 27 CD2 TYR A 2 1.076 9.146 -8.062 1.00 0.00 C ATOM 28 CE1 TYR A 2 -0.291 10.627 -10.006 1.00 0.00 C ATOM 29 CE2 TYR A 2 -0.003 9.957 -7.693 1.00 0.00 C ATOM 30 CZ TYR A 2 -0.687 10.697 -8.664 1.00 0.00 C ATOM 31 OH TYR A 2 -1.751 11.496 -8.300 1.00 0.00 O ATOM 0 HA TYR A 2 2.911 6.276 -10.754 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.085 7.740 -8.920 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.416 8.799 -10.276 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.092 9.761 -11.411 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.604 8.576 -7.312 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.818 11.199 -10.755 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.308 10.012 -6.658 1.00 0.00 H new ATOM 0 HH TYR A 2 -1.894 11.429 -7.333 1.00 0.00 H new ATOM 41 N LEU A 3 0.640 6.232 -9.104 1.00 0.00 N ATOM 42 CA LEU A 3 -0.668 5.683 -8.627 1.00 0.00 C ATOM 43 C LEU A 3 -1.009 6.312 -7.275 1.00 0.00 C ATOM 44 O LEU A 3 -0.196 6.984 -6.673 1.00 0.00 O ATOM 45 CB LEU A 3 -0.556 4.159 -8.468 1.00 0.00 C ATOM 46 CG LEU A 3 -0.638 3.467 -9.848 1.00 0.00 C ATOM 47 CD1 LEU A 3 0.103 2.127 -9.797 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.106 3.211 -10.222 1.00 0.00 C ATOM 0 H LEU A 3 1.348 6.346 -8.379 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.451 5.914 -9.350 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.386 3.906 -7.982 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.355 3.794 -7.823 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.180 4.116 -10.594 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.044 1.641 -10.771 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.148 2.299 -9.540 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.355 1.486 -9.043 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.154 2.723 -11.196 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.566 2.568 -9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.641 4.160 -10.265 1.00 0.00 H new ATOM 60 N THR A 4 -2.211 6.099 -6.800 1.00 0.00 N ATOM 61 CA THR A 4 -2.633 6.680 -5.485 1.00 0.00 C ATOM 62 C THR A 4 -3.198 5.568 -4.599 1.00 0.00 C ATOM 63 O THR A 4 -3.469 4.474 -5.053 1.00 0.00 O ATOM 64 CB THR A 4 -3.713 7.739 -5.725 1.00 0.00 C ATOM 65 OG1 THR A 4 -3.225 8.708 -6.641 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.077 8.421 -4.402 1.00 0.00 C ATOM 0 H THR A 4 -2.925 5.543 -7.270 1.00 0.00 H new ATOM 0 HA THR A 4 -1.775 7.138 -4.992 1.00 0.00 H new ATOM 0 HB THR A 4 -4.602 7.261 -6.136 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.915 9.386 -6.798 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.846 9.173 -4.580 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.453 7.677 -3.700 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.191 8.899 -3.983 1.00 0.00 H new ATOM 74 N LEU A 5 -3.377 5.847 -3.334 1.00 0.00 N ATOM 75 CA LEU A 5 -3.925 4.826 -2.392 1.00 0.00 C ATOM 76 C LEU A 5 -5.074 4.062 -3.052 1.00 0.00 C ATOM 77 O LEU A 5 -4.973 2.883 -3.326 1.00 0.00 O ATOM 78 CB LEU A 5 -4.433 5.547 -1.133 1.00 0.00 C ATOM 79 CG LEU A 5 -5.310 4.616 -0.281 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.601 3.273 -0.059 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.588 5.284 1.070 1.00 0.00 C ATOM 0 H LEU A 5 -3.164 6.749 -2.909 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.145 4.113 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.586 5.895 -0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.005 6.429 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.250 4.432 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.233 2.623 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.410 2.799 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.656 3.442 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.210 4.628 1.679 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.645 5.471 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.107 6.229 0.909 1.00 0.00 H new ATOM 93 N GLN A 6 -6.168 4.720 -3.285 1.00 0.00 N ATOM 94 CA GLN A 6 -7.334 4.029 -3.902 1.00 0.00 C ATOM 95 C GLN A 6 -6.875 3.189 -5.102 1.00 0.00 C ATOM 96 O GLN A 6 -6.879 1.976 -5.055 1.00 0.00 O ATOM 97 CB GLN A 6 -8.358 5.069 -4.360 1.00 0.00 C ATOM 98 CG GLN A 6 -8.900 5.818 -3.140 1.00 0.00 C ATOM 99 CD GLN A 6 -9.712 7.029 -3.603 1.00 0.00 C ATOM 100 OE1 GLN A 6 -10.847 7.202 -3.206 1.00 0.00 O ATOM 101 NE2 GLN A 6 -9.175 7.882 -4.432 1.00 0.00 N ATOM 0 H GLN A 6 -6.309 5.708 -3.076 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.790 3.369 -3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.896 5.770 -5.055 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.174 4.582 -4.894 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.525 5.155 -2.541 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.077 6.141 -2.503 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.222 7.738 -4.766 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.708 8.693 -4.746 1.00 0.00 H new ATOM 110 N GLU A 7 -6.482 3.822 -6.174 1.00 0.00 N ATOM 111 CA GLU A 7 -6.029 3.049 -7.367 1.00 0.00 C ATOM 112 C GLU A 7 -4.986 2.014 -6.938 1.00 0.00 C ATOM 113 O GLU A 7 -5.152 0.825 -7.145 1.00 0.00 O ATOM 114 CB GLU A 7 -5.411 4.005 -8.390 1.00 0.00 C ATOM 115 CG GLU A 7 -6.520 4.808 -9.072 1.00 0.00 C ATOM 116 CD GLU A 7 -7.308 3.893 -10.012 1.00 0.00 C ATOM 117 OE1 GLU A 7 -6.680 3.150 -10.748 1.00 0.00 O ATOM 118 OE2 GLU A 7 -8.526 3.952 -9.980 1.00 0.00 O ATOM 0 H GLU A 7 -6.455 4.837 -6.276 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.882 2.540 -7.816 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.710 4.679 -7.897 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.845 3.443 -9.133 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.185 5.238 -8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.091 5.639 -9.632 1.00 0.00 H new ATOM 125 N TRP A 8 -3.911 2.456 -6.338 1.00 0.00 N ATOM 126 CA TRP A 8 -2.850 1.509 -5.885 1.00 0.00 C ATOM 127 C TRP A 8 -3.499 0.313 -5.186 1.00 0.00 C ATOM 128 O TRP A 8 -3.052 -0.809 -5.308 1.00 0.00 O ATOM 129 CB TRP A 8 -1.927 2.237 -4.909 1.00 0.00 C ATOM 130 CG TRP A 8 -0.767 1.367 -4.551 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.394 1.295 -5.244 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.626 0.454 -3.426 1.00 0.00 C ATOM 133 NE1 TRP A 8 1.242 0.415 -4.602 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.657 -0.134 -3.484 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.477 0.084 -2.369 1.00 0.00 C ATOM 136 CZ2 TRP A 8 1.085 -1.050 -2.531 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.048 -0.847 -1.406 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.233 -1.411 -1.490 1.00 0.00 C ATOM 0 H TRP A 8 -3.722 3.439 -6.141 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.276 1.153 -6.741 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.571 3.165 -5.357 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.479 2.509 -4.009 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.620 1.837 -6.150 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.187 0.198 -4.918 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.464 0.517 -2.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.074 -1.480 -2.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.708 -1.129 -0.599 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.559 -2.125 -0.748 1.00 0.00 H new ATOM 149 N ASN A 9 -4.562 0.546 -4.466 1.00 0.00 N ATOM 150 CA ASN A 9 -5.255 -0.574 -3.771 1.00 0.00 C ATOM 151 C ASN A 9 -6.186 -1.268 -4.767 1.00 0.00 C ATOM 152 O ASN A 9 -6.329 -2.475 -4.765 1.00 0.00 O ATOM 153 CB ASN A 9 -6.072 -0.021 -2.601 1.00 0.00 C ATOM 154 CG ASN A 9 -6.889 -1.149 -1.968 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.697 -1.773 -2.628 1.00 0.00 O ATOM 156 ND2 ASN A 9 -6.715 -1.437 -0.707 1.00 0.00 N ATOM 0 H ASN A 9 -4.981 1.466 -4.329 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.524 -1.287 -3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -5.409 0.422 -1.858 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.735 0.771 -2.949 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.257 -2.186 -0.275 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.037 -0.914 -0.153 1.00 0.00 H new ATOM 163 N ALA A 10 -6.814 -0.509 -5.623 1.00 0.00 N ATOM 164 CA ALA A 10 -7.731 -1.113 -6.630 1.00 0.00 C ATOM 165 C ALA A 10 -6.945 -2.073 -7.525 1.00 0.00 C ATOM 166 O ALA A 10 -7.487 -2.685 -8.423 1.00 0.00 O ATOM 167 CB ALA A 10 -8.342 -0.005 -7.489 1.00 0.00 C ATOM 0 H ALA A 10 -6.731 0.507 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.524 -1.659 -6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.013 -0.445 -8.227 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.901 0.682 -6.853 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.548 0.539 -8.000 1.00 0.00 H new ATOM 173 N ARG A 11 -5.668 -2.206 -7.288 1.00 0.00 N ATOM 174 CA ARG A 11 -4.843 -3.123 -8.127 1.00 0.00 C ATOM 175 C ARG A 11 -4.983 -4.555 -7.605 1.00 0.00 C ATOM 176 O ARG A 11 -4.928 -5.507 -8.356 1.00 0.00 O ATOM 177 CB ARG A 11 -3.372 -2.695 -8.052 1.00 0.00 C ATOM 178 CG ARG A 11 -3.141 -1.470 -8.940 1.00 0.00 C ATOM 179 CD ARG A 11 -1.670 -1.054 -8.864 1.00 0.00 C ATOM 180 NE ARG A 11 -0.805 -2.216 -9.217 1.00 0.00 N ATOM 181 CZ ARG A 11 0.455 -2.031 -9.506 1.00 0.00 C ATOM 182 NH1 ARG A 11 0.961 -0.830 -9.482 1.00 0.00 N ATOM 183 NH2 ARG A 11 1.209 -3.049 -9.819 1.00 0.00 N ATOM 0 H ARG A 11 -5.160 -1.719 -6.550 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.185 -3.078 -9.161 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.103 -2.464 -7.021 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.729 -3.514 -8.373 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.412 -1.698 -9.971 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.780 -0.648 -8.617 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.480 -0.225 -9.546 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.432 -0.702 -7.860 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.198 -3.157 -9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.373 -0.034 -9.237 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.945 -0.687 -9.708 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.814 -3.989 -9.838 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.193 -2.904 -10.045 1.00 0.00 H new ATOM 197 N GLN A 12 -5.170 -4.717 -6.324 1.00 0.00 N ATOM 198 CA GLN A 12 -5.319 -6.090 -5.762 1.00 0.00 C ATOM 199 C GLN A 12 -6.697 -6.641 -6.137 1.00 0.00 C ATOM 200 O GLN A 12 -7.694 -5.950 -6.060 1.00 0.00 O ATOM 201 CB GLN A 12 -5.182 -6.038 -4.237 1.00 0.00 C ATOM 202 CG GLN A 12 -4.025 -5.112 -3.857 1.00 0.00 C ATOM 203 CD GLN A 12 -2.742 -5.584 -4.545 1.00 0.00 C ATOM 204 OE1 GLN A 12 -2.132 -6.547 -4.124 1.00 0.00 O ATOM 205 NE2 GLN A 12 -2.302 -4.939 -5.590 1.00 0.00 N ATOM 0 H GLN A 12 -5.226 -3.960 -5.643 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.544 -6.739 -6.169 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.110 -5.680 -3.790 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.004 -7.039 -3.843 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.253 -4.088 -4.153 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.889 -5.108 -2.775 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.814 -4.131 -5.943 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.446 -5.243 -6.054 1.00 0.00 H new ATOM 214 N ARG A 13 -6.763 -7.879 -6.543 1.00 0.00 N ATOM 215 CA ARG A 13 -8.078 -8.466 -6.920 1.00 0.00 C ATOM 216 C ARG A 13 -8.893 -8.746 -5.654 1.00 0.00 C ATOM 217 O ARG A 13 -10.054 -9.100 -5.721 1.00 0.00 O ATOM 218 CB ARG A 13 -7.854 -9.775 -7.684 1.00 0.00 C ATOM 219 CG ARG A 13 -6.979 -10.712 -6.848 1.00 0.00 C ATOM 220 CD ARG A 13 -6.733 -12.010 -7.619 1.00 0.00 C ATOM 221 NE ARG A 13 -8.033 -12.553 -8.109 1.00 0.00 N ATOM 222 CZ ARG A 13 -8.046 -13.488 -9.020 1.00 0.00 C ATOM 223 NH1 ARG A 13 -6.922 -13.946 -9.500 1.00 0.00 N ATOM 224 NH2 ARG A 13 -9.181 -13.967 -9.449 1.00 0.00 N ATOM 0 H ARG A 13 -5.965 -8.508 -6.630 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.621 -7.765 -7.554 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.811 -10.250 -7.900 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.375 -9.572 -8.642 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.029 -10.229 -6.617 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.466 -10.929 -5.897 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.064 -11.825 -8.460 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.241 -12.740 -6.976 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.911 -12.194 -7.733 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.034 -13.573 -9.163 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.931 -14.677 -10.212 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.060 -13.611 -9.073 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.190 -14.697 -10.161 1.00 0.00 H new ATOM 238 N ARG A 14 -8.296 -8.592 -4.500 1.00 0.00 N ATOM 239 CA ARG A 14 -9.042 -8.853 -3.231 1.00 0.00 C ATOM 240 C ARG A 14 -8.474 -7.976 -2.108 1.00 0.00 C ATOM 241 O ARG A 14 -7.812 -8.460 -1.211 1.00 0.00 O ATOM 242 CB ARG A 14 -8.890 -10.332 -2.852 1.00 0.00 C ATOM 243 CG ARG A 14 -9.883 -10.702 -1.732 1.00 0.00 C ATOM 244 CD ARG A 14 -11.250 -11.070 -2.328 1.00 0.00 C ATOM 245 NE ARG A 14 -11.090 -12.191 -3.297 1.00 0.00 N ATOM 246 CZ ARG A 14 -12.137 -12.856 -3.704 1.00 0.00 C ATOM 247 NH1 ARG A 14 -13.325 -12.532 -3.272 1.00 0.00 N ATOM 248 NH2 ARG A 14 -11.998 -13.842 -4.548 1.00 0.00 N ATOM 0 H ARG A 14 -7.327 -8.298 -4.381 1.00 0.00 H new ATOM 0 HA ARG A 14 -10.096 -8.616 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.067 -10.959 -3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.870 -10.527 -2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.494 -11.540 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.993 -9.864 -1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.938 -11.359 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.685 -10.204 -2.827 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.163 -12.439 -3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -13.436 -11.759 -2.616 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.143 -13.052 -3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.071 -14.094 -4.890 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.817 -14.361 -4.865 1.00 0.00 H new ATOM 262 N PRO A 15 -8.734 -6.695 -2.156 1.00 0.00 N ATOM 263 CA PRO A 15 -8.246 -5.732 -1.129 1.00 0.00 C ATOM 264 C PRO A 15 -9.158 -5.692 0.105 1.00 0.00 C ATOM 265 O PRO A 15 -9.981 -6.562 0.309 1.00 0.00 O ATOM 266 CB PRO A 15 -8.281 -4.396 -1.874 1.00 0.00 C ATOM 267 CG PRO A 15 -9.434 -4.526 -2.821 1.00 0.00 C ATOM 268 CD PRO A 15 -9.522 -6.015 -3.200 1.00 0.00 C ATOM 0 HA PRO A 15 -7.262 -5.996 -0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.424 -3.562 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.348 -4.214 -2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.360 -4.189 -2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.281 -3.909 -3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.555 -6.364 -3.212 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.112 -6.199 -4.193 1.00 0.00 H new ATOM 276 N ARG A 16 -9.019 -4.680 0.922 1.00 0.00 N ATOM 277 CA ARG A 16 -9.872 -4.568 2.143 1.00 0.00 C ATOM 278 C ARG A 16 -10.089 -3.085 2.467 1.00 0.00 C ATOM 279 O ARG A 16 -9.634 -2.214 1.753 1.00 0.00 O ATOM 280 CB ARG A 16 -9.170 -5.265 3.320 1.00 0.00 C ATOM 281 CG ARG A 16 -9.428 -6.778 3.257 1.00 0.00 C ATOM 282 CD ARG A 16 -8.783 -7.486 4.463 1.00 0.00 C ATOM 283 NE ARG A 16 -7.422 -7.959 4.083 1.00 0.00 N ATOM 284 CZ ARG A 16 -6.584 -8.349 5.005 1.00 0.00 C ATOM 285 NH1 ARG A 16 -6.937 -8.319 6.261 1.00 0.00 N ATOM 286 NH2 ARG A 16 -5.395 -8.769 4.671 1.00 0.00 N ATOM 0 H ARG A 16 -8.348 -3.922 0.795 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.836 -5.046 1.970 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.099 -5.068 3.285 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.537 -4.863 4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.501 -6.970 3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.023 -7.184 2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.720 -6.803 5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.399 -8.328 4.778 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.145 -7.978 3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.867 -7.991 6.522 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.283 -8.624 6.982 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.120 -8.793 3.689 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.741 -9.074 5.392 1.00 0.00 H new ATOM 300 N SER A 17 -10.789 -2.792 3.529 1.00 0.00 N ATOM 301 CA SER A 17 -11.045 -1.365 3.886 1.00 0.00 C ATOM 302 C SER A 17 -9.746 -0.559 3.797 1.00 0.00 C ATOM 303 O SER A 17 -8.712 -0.961 4.286 1.00 0.00 O ATOM 304 CB SER A 17 -11.599 -1.283 5.311 1.00 0.00 C ATOM 305 OG SER A 17 -12.573 -2.302 5.495 1.00 0.00 O ATOM 0 H SER A 17 -11.195 -3.478 4.165 1.00 0.00 H new ATOM 0 HA SER A 17 -11.771 -0.950 3.187 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.792 -1.400 6.035 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.044 -0.303 5.485 1.00 0.00 H new ATOM 0 HG SER A 17 -12.929 -2.254 6.407 1.00 0.00 H new ATOM 311 N LEU A 18 -9.792 0.585 3.177 1.00 0.00 N ATOM 312 CA LEU A 18 -8.569 1.418 3.060 1.00 0.00 C ATOM 313 C LEU A 18 -7.927 1.555 4.440 1.00 0.00 C ATOM 314 O LEU A 18 -6.726 1.444 4.588 1.00 0.00 O ATOM 315 CB LEU A 18 -8.951 2.792 2.514 1.00 0.00 C ATOM 316 CG LEU A 18 -9.200 2.685 1.007 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.379 1.745 0.732 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.505 4.076 0.446 1.00 0.00 C ATOM 0 H LEU A 18 -10.628 0.979 2.745 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.856 0.951 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.845 3.160 3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.155 3.510 2.713 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.310 2.282 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.547 1.677 -0.343 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.155 0.755 1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.275 2.134 1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.683 4.005 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.392 4.479 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.658 4.736 0.630 1.00 0.00 H new ATOM 330 N GLU A 19 -8.716 1.769 5.459 1.00 0.00 N ATOM 331 CA GLU A 19 -8.134 1.879 6.825 1.00 0.00 C ATOM 332 C GLU A 19 -7.310 0.622 7.080 1.00 0.00 C ATOM 333 O GLU A 19 -6.407 0.606 7.893 1.00 0.00 O ATOM 334 CB GLU A 19 -9.252 1.986 7.862 1.00 0.00 C ATOM 335 CG GLU A 19 -9.892 3.375 7.782 1.00 0.00 C ATOM 336 CD GLU A 19 -10.916 3.531 8.908 1.00 0.00 C ATOM 337 OE1 GLU A 19 -11.607 2.568 9.192 1.00 0.00 O ATOM 338 OE2 GLU A 19 -10.991 4.614 9.466 1.00 0.00 O ATOM 0 H GLU A 19 -9.729 1.871 5.405 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.509 2.769 6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.003 1.217 7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.853 1.815 8.862 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.125 4.146 7.864 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.376 3.509 6.815 1.00 0.00 H new ATOM 345 N THR A 20 -7.604 -0.428 6.363 1.00 0.00 N ATOM 346 CA THR A 20 -6.828 -1.682 6.527 1.00 0.00 C ATOM 347 C THR A 20 -5.413 -1.406 6.037 1.00 0.00 C ATOM 348 O THR A 20 -4.439 -1.753 6.677 1.00 0.00 O ATOM 349 CB THR A 20 -7.462 -2.793 5.679 1.00 0.00 C ATOM 350 OG1 THR A 20 -8.874 -2.746 5.817 1.00 0.00 O ATOM 351 CG2 THR A 20 -6.955 -4.151 6.147 1.00 0.00 C ATOM 0 H THR A 20 -8.351 -0.468 5.670 1.00 0.00 H new ATOM 0 HA THR A 20 -6.821 -2.002 7.569 1.00 0.00 H new ATOM 0 HB THR A 20 -7.190 -2.646 4.634 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.212 -3.641 6.029 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.408 -4.937 5.542 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.871 -4.191 6.041 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.223 -4.299 7.193 1.00 0.00 H new ATOM 359 N VAL A 21 -5.297 -0.759 4.911 1.00 0.00 N ATOM 360 CA VAL A 21 -3.946 -0.432 4.388 1.00 0.00 C ATOM 361 C VAL A 21 -3.276 0.540 5.358 1.00 0.00 C ATOM 362 O VAL A 21 -2.078 0.504 5.559 1.00 0.00 O ATOM 363 CB VAL A 21 -4.060 0.215 3.006 1.00 0.00 C ATOM 364 CG1 VAL A 21 -2.683 0.711 2.561 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.576 -0.820 2.004 1.00 0.00 C ATOM 0 H VAL A 21 -6.077 -0.445 4.334 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.354 -1.342 4.297 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.752 1.056 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.763 1.172 1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.312 1.445 3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.991 -0.130 2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.658 -0.362 1.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.882 -1.659 1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.556 -1.177 2.321 1.00 0.00 H new ATOM 375 N ARG A 22 -4.040 1.402 5.976 1.00 0.00 N ATOM 376 CA ARG A 22 -3.434 2.356 6.941 1.00 0.00 C ATOM 377 C ARG A 22 -2.630 1.559 7.967 1.00 0.00 C ATOM 378 O ARG A 22 -1.521 1.912 8.316 1.00 0.00 O ATOM 379 CB ARG A 22 -4.540 3.145 7.651 1.00 0.00 C ATOM 380 CG ARG A 22 -3.932 4.358 8.380 1.00 0.00 C ATOM 381 CD ARG A 22 -3.692 5.525 7.391 1.00 0.00 C ATOM 382 NE ARG A 22 -2.328 6.113 7.604 1.00 0.00 N ATOM 383 CZ ARG A 22 -1.886 6.392 8.804 1.00 0.00 C ATOM 384 NH1 ARG A 22 -2.655 6.245 9.846 1.00 0.00 N ATOM 385 NH2 ARG A 22 -0.672 6.848 8.955 1.00 0.00 N ATOM 0 H ARG A 22 -5.049 1.484 5.854 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.783 3.056 6.417 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.283 3.480 6.927 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.057 2.503 8.364 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.600 4.682 9.178 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.991 4.073 8.849 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.786 5.167 6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.453 6.293 7.532 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.733 6.299 6.797 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.611 5.910 9.731 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.300 6.465 10.777 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.074 6.985 8.140 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.322 7.067 9.888 1.00 0.00 H new ATOM 399 N ARG A 23 -3.177 0.471 8.437 1.00 0.00 N ATOM 400 CA ARG A 23 -2.442 -0.364 9.420 1.00 0.00 C ATOM 401 C ARG A 23 -1.248 -0.999 8.715 1.00 0.00 C ATOM 402 O ARG A 23 -0.171 -1.106 9.267 1.00 0.00 O ATOM 403 CB ARG A 23 -3.371 -1.456 9.959 1.00 0.00 C ATOM 404 CG ARG A 23 -4.344 -0.843 10.968 1.00 0.00 C ATOM 405 CD ARG A 23 -5.348 -1.906 11.423 1.00 0.00 C ATOM 406 NE ARG A 23 -6.127 -1.388 12.583 1.00 0.00 N ATOM 407 CZ ARG A 23 -7.224 -1.990 12.955 1.00 0.00 C ATOM 408 NH1 ARG A 23 -7.634 -3.049 12.314 1.00 0.00 N ATOM 409 NH2 ARG A 23 -7.909 -1.532 13.968 1.00 0.00 N ATOM 0 H ARG A 23 -4.102 0.127 8.180 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.098 0.248 10.254 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.922 -1.917 9.139 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.787 -2.244 10.433 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.797 -0.454 11.827 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.869 -0.001 10.517 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.021 -2.161 10.604 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.825 -2.821 11.702 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.803 -0.562 13.087 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.098 -3.406 11.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.491 -3.520 12.604 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.587 -0.704 14.469 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.766 -2.002 14.259 1.00 0.00 H new ATOM 423 N TRP A 24 -1.432 -1.416 7.490 1.00 0.00 N ATOM 424 CA TRP A 24 -0.307 -2.038 6.746 1.00 0.00 C ATOM 425 C TRP A 24 0.863 -1.054 6.700 1.00 0.00 C ATOM 426 O TRP A 24 1.985 -1.392 7.022 1.00 0.00 O ATOM 427 CB TRP A 24 -0.750 -2.375 5.320 1.00 0.00 C ATOM 428 CG TRP A 24 -1.916 -3.324 5.337 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.477 -3.880 6.441 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.668 -3.836 4.201 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.522 -4.698 6.046 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.679 -4.703 4.675 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.569 -3.630 2.816 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.560 -5.345 3.804 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.453 -4.273 1.933 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.447 -5.130 2.428 1.00 0.00 C ATOM 0 H TRP A 24 -2.311 -1.351 6.977 1.00 0.00 H new ATOM 0 HA TRP A 24 0.000 -2.955 7.248 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.026 -1.461 4.794 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.080 -2.820 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.160 -3.712 7.460 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.105 -5.232 6.690 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.807 -2.972 2.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.324 -6.003 4.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.367 -4.107 0.869 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -5.124 -5.623 1.746 1.00 0.00 H new ATOM 447 N VAL A 25 0.606 0.162 6.305 1.00 0.00 N ATOM 448 CA VAL A 25 1.704 1.171 6.241 1.00 0.00 C ATOM 449 C VAL A 25 2.357 1.297 7.620 1.00 0.00 C ATOM 450 O VAL A 25 3.515 1.648 7.739 1.00 0.00 O ATOM 451 CB VAL A 25 1.130 2.534 5.841 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.264 3.559 5.759 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.436 2.429 4.478 1.00 0.00 C ATOM 0 H VAL A 25 -0.314 0.502 6.024 1.00 0.00 H new ATOM 0 HA VAL A 25 2.442 0.852 5.505 1.00 0.00 H new ATOM 0 HB VAL A 25 0.403 2.851 6.589 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.857 4.529 5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.752 3.641 6.730 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.992 3.238 5.014 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.030 3.402 4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.157 2.109 3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.374 1.702 4.537 1.00 0.00 H new ATOM 463 N ARG A 26 1.622 1.018 8.664 1.00 0.00 N ATOM 464 CA ARG A 26 2.197 1.127 10.038 1.00 0.00 C ATOM 465 C ARG A 26 2.927 -0.169 10.400 1.00 0.00 C ATOM 466 O ARG A 26 3.971 -0.151 11.022 1.00 0.00 O ATOM 467 CB ARG A 26 1.068 1.372 11.040 1.00 0.00 C ATOM 468 CG ARG A 26 0.552 2.804 10.891 1.00 0.00 C ATOM 469 CD ARG A 26 -0.604 3.036 11.866 1.00 0.00 C ATOM 470 NE ARG A 26 -0.156 2.719 13.253 1.00 0.00 N ATOM 471 CZ ARG A 26 -0.865 3.114 14.275 1.00 0.00 C ATOM 472 NH1 ARG A 26 -1.968 3.786 14.083 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.471 2.838 15.488 1.00 0.00 N ATOM 0 H ARG A 26 0.648 0.719 8.625 1.00 0.00 H new ATOM 0 HA ARG A 26 2.903 1.957 10.069 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.258 0.663 10.871 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.428 1.208 12.056 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.356 3.513 11.088 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.218 2.977 9.868 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.940 4.071 11.809 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.454 2.410 11.595 1.00 0.00 H new ATOM 0 HE ARG A 26 0.705 2.193 13.403 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.275 4.002 13.135 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.523 4.095 14.881 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.391 2.314 15.637 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.025 3.147 16.287 1.00 0.00 H new ATOM 487 N GLU A 27 2.386 -1.293 10.020 1.00 0.00 N ATOM 488 CA GLU A 27 3.048 -2.589 10.347 1.00 0.00 C ATOM 489 C GLU A 27 4.212 -2.828 9.382 1.00 0.00 C ATOM 490 O GLU A 27 4.599 -3.950 9.125 1.00 0.00 O ATOM 491 CB GLU A 27 2.028 -3.729 10.222 1.00 0.00 C ATOM 492 CG GLU A 27 1.127 -3.757 11.461 1.00 0.00 C ATOM 493 CD GLU A 27 0.537 -2.365 11.703 1.00 0.00 C ATOM 494 OE1 GLU A 27 1.244 -1.531 12.244 1.00 0.00 O ATOM 495 OE2 GLU A 27 -0.610 -2.158 11.343 1.00 0.00 O ATOM 0 H GLU A 27 1.514 -1.371 9.497 1.00 0.00 H new ATOM 0 HA GLU A 27 3.429 -2.556 11.368 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.424 -3.592 9.325 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.546 -4.682 10.116 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.326 -4.483 11.323 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.700 -4.076 12.332 1.00 0.00 H new ATOM 502 N SER A 28 4.777 -1.778 8.852 1.00 0.00 N ATOM 503 CA SER A 28 5.922 -1.934 7.910 1.00 0.00 C ATOM 504 C SER A 28 5.621 -3.034 6.889 1.00 0.00 C ATOM 505 O SER A 28 6.505 -3.741 6.448 1.00 0.00 O ATOM 506 CB SER A 28 7.178 -2.301 8.695 1.00 0.00 C ATOM 507 OG SER A 28 7.001 -3.578 9.295 1.00 0.00 O ATOM 0 H SER A 28 4.494 -0.815 9.032 1.00 0.00 H new ATOM 0 HA SER A 28 6.078 -0.993 7.382 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.044 -2.314 8.033 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.374 -1.551 9.461 1.00 0.00 H new ATOM 0 HG SER A 28 6.214 -4.015 8.908 1.00 0.00 H new ATOM 513 N ARG A 29 4.383 -3.177 6.500 1.00 0.00 N ATOM 514 CA ARG A 29 4.033 -4.224 5.496 1.00 0.00 C ATOM 515 C ARG A 29 4.205 -3.635 4.097 1.00 0.00 C ATOM 516 O ARG A 29 4.560 -4.320 3.160 1.00 0.00 O ATOM 517 CB ARG A 29 2.578 -4.654 5.688 1.00 0.00 C ATOM 518 CG ARG A 29 2.465 -5.556 6.917 1.00 0.00 C ATOM 519 CD ARG A 29 1.038 -6.097 7.009 1.00 0.00 C ATOM 520 NE ARG A 29 0.814 -7.091 5.921 1.00 0.00 N ATOM 521 CZ ARG A 29 -0.223 -7.882 5.964 1.00 0.00 C ATOM 522 NH1 ARG A 29 -1.065 -7.799 6.957 1.00 0.00 N ATOM 523 NH2 ARG A 29 -0.418 -8.756 5.014 1.00 0.00 N ATOM 0 H ARG A 29 3.599 -2.615 6.833 1.00 0.00 H new ATOM 0 HA ARG A 29 4.682 -5.090 5.622 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.942 -3.777 5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.225 -5.183 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.176 -6.379 6.846 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.714 -4.996 7.819 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.876 -6.563 7.981 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.321 -5.280 6.923 1.00 0.00 H new ATOM 0 HE ARG A 29 1.471 -7.153 5.143 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.913 -7.116 7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.876 -8.417 6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.240 -8.821 4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.229 -9.374 5.048 1.00 0.00 H new ATOM 537 N ILE A 30 3.966 -2.362 3.955 1.00 0.00 N ATOM 538 CA ILE A 30 4.125 -1.715 2.621 1.00 0.00 C ATOM 539 C ILE A 30 5.588 -1.332 2.439 1.00 0.00 C ATOM 540 O ILE A 30 6.297 -1.104 3.398 1.00 0.00 O ATOM 541 CB ILE A 30 3.276 -0.441 2.552 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.804 -0.753 2.902 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.381 0.168 1.149 1.00 0.00 C ATOM 544 CD1 ILE A 30 1.062 -1.350 1.701 1.00 0.00 C ATOM 0 H ILE A 30 3.667 -1.740 4.706 1.00 0.00 H new ATOM 0 HA ILE A 30 3.805 -2.407 1.842 1.00 0.00 H new ATOM 0 HB ILE A 30 3.650 0.279 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.767 -1.450 3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.303 0.160 3.225 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.777 1.074 1.100 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.421 0.413 0.936 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.019 -0.550 0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.029 -1.559 1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.079 -0.641 0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.550 -2.276 1.395 1.00 0.00 H new ATOM 556 N PHE A 31 6.055 -1.251 1.225 1.00 0.00 N ATOM 557 CA PHE A 31 7.481 -0.868 1.031 1.00 0.00 C ATOM 558 C PHE A 31 7.751 -0.557 -0.458 1.00 0.00 C ATOM 559 O PHE A 31 7.487 -1.389 -1.301 1.00 0.00 O ATOM 560 CB PHE A 31 8.372 -2.037 1.475 1.00 0.00 C ATOM 561 CG PHE A 31 9.780 -1.542 1.716 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.614 -1.247 0.631 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.252 -1.377 3.025 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.918 -0.789 0.853 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.555 -0.918 3.248 1.00 0.00 C ATOM 566 CZ PHE A 31 12.389 -0.625 2.162 1.00 0.00 C ATOM 0 H PHE A 31 5.523 -1.430 0.373 1.00 0.00 H new ATOM 0 HA PHE A 31 7.701 0.020 1.623 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.973 -2.486 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.375 -2.815 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.251 -1.373 -0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.609 -1.604 3.863 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.561 -0.562 0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.917 -0.790 4.257 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.395 -0.273 2.334 1.00 0.00 H new ATOM 576 N PRO A 32 8.288 0.606 -0.810 1.00 0.00 N ATOM 577 CA PRO A 32 8.666 1.725 0.126 1.00 0.00 C ATOM 578 C PRO A 32 7.415 2.487 0.630 1.00 0.00 C ATOM 579 O PRO A 32 6.504 2.730 -0.138 1.00 0.00 O ATOM 580 CB PRO A 32 9.547 2.658 -0.751 1.00 0.00 C ATOM 581 CG PRO A 32 9.794 1.907 -2.026 1.00 0.00 C ATOM 582 CD PRO A 32 8.606 0.972 -2.193 1.00 0.00 C ATOM 0 HA PRO A 32 9.176 1.362 1.018 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.041 3.604 -0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.485 2.896 -0.249 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.877 2.589 -2.872 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.728 1.347 -1.976 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.768 1.466 -2.684 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.859 0.099 -2.795 1.00 0.00 H new ATOM 590 N PRO A 33 7.353 2.884 1.888 1.00 0.00 N ATOM 591 CA PRO A 33 6.172 3.640 2.412 1.00 0.00 C ATOM 592 C PRO A 33 5.766 4.796 1.475 1.00 0.00 C ATOM 593 O PRO A 33 6.574 5.281 0.707 1.00 0.00 O ATOM 594 CB PRO A 33 6.664 4.191 3.759 1.00 0.00 C ATOM 595 CG PRO A 33 7.714 3.229 4.214 1.00 0.00 C ATOM 596 CD PRO A 33 8.367 2.664 2.943 1.00 0.00 C ATOM 0 HA PRO A 33 5.287 3.009 2.496 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.071 5.196 3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.849 4.255 4.480 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.453 3.729 4.841 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.276 2.431 4.813 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.300 3.178 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.604 1.606 3.053 1.00 0.00 H new ATOM 604 N PRO A 34 4.535 5.245 1.545 1.00 0.00 N ATOM 605 CA PRO A 34 4.043 6.372 0.695 1.00 0.00 C ATOM 606 C PRO A 34 4.562 7.725 1.197 1.00 0.00 C ATOM 607 O PRO A 34 5.134 7.820 2.264 1.00 0.00 O ATOM 608 CB PRO A 34 2.517 6.288 0.839 1.00 0.00 C ATOM 609 CG PRO A 34 2.304 5.704 2.199 1.00 0.00 C ATOM 610 CD PRO A 34 3.472 4.735 2.433 1.00 0.00 C ATOM 0 HA PRO A 34 4.384 6.295 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.055 7.271 0.752 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.079 5.660 0.064 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.286 6.484 2.960 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.348 5.183 2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.788 4.734 3.476 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.198 3.710 2.182 1.00 0.00 H new ATOM 618 N VAL A 35 4.364 8.774 0.442 1.00 0.00 N ATOM 619 CA VAL A 35 4.844 10.117 0.890 1.00 0.00 C ATOM 620 C VAL A 35 3.741 10.791 1.715 1.00 0.00 C ATOM 621 O VAL A 35 2.649 11.026 1.237 1.00 0.00 O ATOM 622 CB VAL A 35 5.199 10.973 -0.341 1.00 0.00 C ATOM 623 CG1 VAL A 35 4.161 10.757 -1.442 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.238 12.463 0.035 1.00 0.00 C ATOM 0 H VAL A 35 3.893 8.760 -0.462 1.00 0.00 H new ATOM 0 HA VAL A 35 5.736 10.011 1.507 1.00 0.00 H new ATOM 0 HB VAL A 35 6.182 10.670 -0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.418 11.365 -2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.147 9.705 -1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.176 11.046 -1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.490 13.054 -0.845 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.261 12.769 0.410 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.990 12.624 0.807 1.00 0.00 H new ATOM 634 N LYS A 36 4.022 11.104 2.951 1.00 0.00 N ATOM 635 CA LYS A 36 3.004 11.759 3.806 1.00 0.00 C ATOM 636 C LYS A 36 2.869 13.226 3.382 1.00 0.00 C ATOM 637 O LYS A 36 3.423 14.118 3.993 1.00 0.00 O ATOM 638 CB LYS A 36 3.445 11.665 5.281 1.00 0.00 C ATOM 639 CG LYS A 36 4.215 10.344 5.536 1.00 0.00 C ATOM 640 CD LYS A 36 5.734 10.581 5.435 1.00 0.00 C ATOM 641 CE LYS A 36 6.450 9.263 5.119 1.00 0.00 C ATOM 642 NZ LYS A 36 7.924 9.462 5.212 1.00 0.00 N ATOM 0 H LYS A 36 4.920 10.931 3.403 1.00 0.00 H new ATOM 0 HA LYS A 36 2.039 11.264 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.078 12.516 5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.572 11.715 5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.966 9.955 6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.909 9.591 4.810 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.945 11.315 4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.109 10.993 6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.132 8.488 5.817 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.181 8.921 4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.409 8.568 4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.220 10.189 4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.173 9.769 6.174 1.00 0.00 H new ATOM 656 N ASP A 37 2.146 13.477 2.327 1.00 0.00 N ATOM 657 CA ASP A 37 1.983 14.879 1.849 1.00 0.00 C ATOM 658 C ASP A 37 1.212 15.697 2.894 1.00 0.00 C ATOM 659 O ASP A 37 0.109 16.149 2.660 1.00 0.00 O ATOM 660 CB ASP A 37 1.232 14.878 0.507 1.00 0.00 C ATOM 661 CG ASP A 37 1.570 13.601 -0.262 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.173 12.541 0.191 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.220 13.705 -1.290 1.00 0.00 O ATOM 0 H ASP A 37 1.660 12.771 1.774 1.00 0.00 H new ATOM 0 HA ASP A 37 2.963 15.333 1.706 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.157 14.939 0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.511 15.754 -0.079 1.00 0.00 H new ATOM 668 N GLY A 38 1.794 15.897 4.043 1.00 0.00 N ATOM 669 CA GLY A 38 1.113 16.688 5.103 1.00 0.00 C ATOM 670 C GLY A 38 -0.088 15.915 5.648 1.00 0.00 C ATOM 671 O GLY A 38 -0.201 15.690 6.836 1.00 0.00 O ATOM 0 H GLY A 38 2.718 15.544 4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.812 16.905 5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.785 17.646 4.699 1.00 0.00 H new ATOM 675 N ARG A 39 -0.999 15.520 4.790 1.00 0.00 N ATOM 676 CA ARG A 39 -2.214 14.774 5.256 1.00 0.00 C ATOM 677 C ARG A 39 -2.508 13.592 4.326 1.00 0.00 C ATOM 678 O ARG A 39 -3.025 12.577 4.749 1.00 0.00 O ATOM 679 CB ARG A 39 -3.425 15.715 5.242 1.00 0.00 C ATOM 680 CG ARG A 39 -3.196 16.880 6.209 1.00 0.00 C ATOM 681 CD ARG A 39 -4.255 17.961 5.977 1.00 0.00 C ATOM 682 NE ARG A 39 -5.578 17.323 5.721 1.00 0.00 N ATOM 683 CZ ARG A 39 -6.670 18.037 5.789 1.00 0.00 C ATOM 684 NH1 ARG A 39 -6.601 19.306 6.080 1.00 0.00 N ATOM 685 NH2 ARG A 39 -7.829 17.481 5.567 1.00 0.00 N ATOM 0 H ARG A 39 -0.954 15.682 3.784 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.027 14.404 6.264 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.588 16.096 4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.324 15.168 5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.244 16.525 7.239 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.199 17.296 6.062 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.318 18.614 6.847 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.972 18.585 5.130 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.630 16.330 5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.695 19.741 6.254 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.453 19.864 6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.883 16.488 5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.681 18.039 5.620 1.00 0.00 H new ATOM 699 N GLU A 40 -2.208 13.716 3.061 1.00 0.00 N ATOM 700 CA GLU A 40 -2.502 12.598 2.107 1.00 0.00 C ATOM 701 C GLU A 40 -1.326 11.620 2.041 1.00 0.00 C ATOM 702 O GLU A 40 -0.316 11.781 2.697 1.00 0.00 O ATOM 703 CB GLU A 40 -2.769 13.183 0.703 1.00 0.00 C ATOM 704 CG GLU A 40 -4.265 13.452 0.525 1.00 0.00 C ATOM 705 CD GLU A 40 -4.484 14.367 -0.681 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.534 14.583 -1.416 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.598 14.836 -0.849 1.00 0.00 O ATOM 0 H GLU A 40 -1.773 14.539 2.644 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.381 12.058 2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.207 14.107 0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.422 12.488 -0.062 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.799 12.512 0.383 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.670 13.916 1.424 1.00 0.00 H new ATOM 714 N TYR A 41 -1.474 10.603 1.232 1.00 0.00 N ATOM 715 CA TYR A 41 -0.405 9.579 1.071 1.00 0.00 C ATOM 716 C TYR A 41 -0.394 9.122 -0.388 1.00 0.00 C ATOM 717 O TYR A 41 -1.279 8.415 -0.827 1.00 0.00 O ATOM 718 CB TYR A 41 -0.713 8.382 1.973 1.00 0.00 C ATOM 719 CG TYR A 41 -0.706 8.820 3.419 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.510 9.054 4.071 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.913 8.990 4.106 1.00 0.00 C ATOM 722 CE1 TYR A 41 0.519 9.458 5.411 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.905 9.395 5.446 1.00 0.00 C ATOM 724 CZ TYR A 41 -0.689 9.629 6.099 1.00 0.00 C ATOM 725 OH TYR A 41 -0.680 10.028 7.420 1.00 0.00 O ATOM 0 H TYR A 41 -2.307 10.438 0.667 1.00 0.00 H new ATOM 0 HA TYR A 41 0.564 9.997 1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.685 7.960 1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.027 7.597 1.817 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.441 8.923 3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.851 8.809 3.602 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.457 9.638 5.914 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.837 9.527 5.976 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.601 10.100 7.746 1.00 0.00 H new ATOM 735 N LEU A 42 0.589 9.520 -1.150 1.00 0.00 N ATOM 736 CA LEU A 42 0.629 9.101 -2.586 1.00 0.00 C ATOM 737 C LEU A 42 1.350 7.763 -2.710 1.00 0.00 C ATOM 738 O LEU A 42 2.466 7.597 -2.255 1.00 0.00 O ATOM 739 CB LEU A 42 1.361 10.154 -3.422 1.00 0.00 C ATOM 740 CG LEU A 42 0.866 11.550 -3.040 1.00 0.00 C ATOM 741 CD1 LEU A 42 1.615 12.600 -3.863 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.638 11.655 -3.317 1.00 0.00 C ATOM 0 H LEU A 42 1.362 10.112 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.392 9.001 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.436 10.081 -3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.189 9.974 -4.483 1.00 0.00 H new ATOM 0 HG LEU A 42 1.050 11.723 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.262 13.595 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.684 12.526 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.433 12.428 -4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.990 12.650 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.826 11.481 -4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.170 10.908 -2.727 1.00 0.00 H new ATOM 754 N PHE A 43 0.714 6.807 -3.332 1.00 0.00 N ATOM 755 CA PHE A 43 1.340 5.467 -3.509 1.00 0.00 C ATOM 756 C PHE A 43 2.019 5.421 -4.881 1.00 0.00 C ATOM 757 O PHE A 43 1.437 4.981 -5.852 1.00 0.00 O ATOM 758 CB PHE A 43 0.246 4.390 -3.445 1.00 0.00 C ATOM 759 CG PHE A 43 -0.059 4.040 -2.006 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.840 4.903 -1.224 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.441 2.853 -1.453 1.00 0.00 C ATOM 762 CE1 PHE A 43 -1.120 4.578 0.109 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.159 2.531 -0.120 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.620 3.393 0.660 1.00 0.00 C ATOM 0 H PHE A 43 -0.221 6.899 -3.728 1.00 0.00 H new ATOM 0 HA PHE A 43 2.075 5.287 -2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.657 4.749 -3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.571 3.499 -3.983 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.225 5.818 -1.650 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.043 2.188 -2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.722 5.242 0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.543 1.616 0.307 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.836 3.143 1.688 1.00 0.00 H new ATOM 774 N HIS A 44 3.240 5.872 -4.976 1.00 0.00 N ATOM 775 CA HIS A 44 3.930 5.846 -6.297 1.00 0.00 C ATOM 776 C HIS A 44 3.787 4.455 -6.920 1.00 0.00 C ATOM 777 O HIS A 44 3.291 3.536 -6.301 1.00 0.00 O ATOM 778 CB HIS A 44 5.413 6.182 -6.117 1.00 0.00 C ATOM 779 CG HIS A 44 5.988 5.392 -4.975 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.262 5.629 -4.485 1.00 0.00 N ATOM 781 CD2 HIS A 44 5.481 4.365 -4.216 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.478 4.764 -3.477 1.00 0.00 C ATOM 783 NE2 HIS A 44 6.424 3.970 -3.272 1.00 0.00 N ATOM 0 H HIS A 44 3.786 6.254 -4.204 1.00 0.00 H new ATOM 0 HA HIS A 44 3.476 6.587 -6.955 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.958 5.959 -7.034 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.531 7.249 -5.927 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.499 3.930 -4.334 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.392 4.718 -2.904 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.330 3.233 -2.574 1.00 0.00 H new ATOM 791 N GLU A 45 4.209 4.295 -8.143 1.00 0.00 N ATOM 792 CA GLU A 45 4.090 2.965 -8.801 1.00 0.00 C ATOM 793 C GLU A 45 5.209 2.048 -8.306 1.00 0.00 C ATOM 794 O GLU A 45 5.456 0.998 -8.866 1.00 0.00 O ATOM 795 CB GLU A 45 4.197 3.135 -10.317 1.00 0.00 C ATOM 796 CG GLU A 45 5.432 3.976 -10.650 1.00 0.00 C ATOM 797 CD GLU A 45 5.677 3.946 -12.160 1.00 0.00 C ATOM 798 OE1 GLU A 45 5.566 2.877 -12.736 1.00 0.00 O ATOM 799 OE2 GLU A 45 5.970 4.993 -12.713 1.00 0.00 O ATOM 0 H GLU A 45 4.631 5.027 -8.715 1.00 0.00 H new ATOM 0 HA GLU A 45 3.125 2.522 -8.554 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.267 2.160 -10.799 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.300 3.618 -10.704 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.287 5.003 -10.315 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.303 3.588 -10.122 1.00 0.00 H new ATOM 806 N SER A 46 5.888 2.439 -7.256 1.00 0.00 N ATOM 807 CA SER A 46 7.000 1.602 -6.705 1.00 0.00 C ATOM 808 C SER A 46 6.556 0.968 -5.385 1.00 0.00 C ATOM 809 O SER A 46 7.310 0.265 -4.741 1.00 0.00 O ATOM 810 CB SER A 46 8.221 2.487 -6.454 1.00 0.00 C ATOM 811 OG SER A 46 9.350 1.664 -6.187 1.00 0.00 O ATOM 0 H SER A 46 5.718 3.310 -6.752 1.00 0.00 H new ATOM 0 HA SER A 46 7.254 0.818 -7.419 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.413 3.117 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.035 3.153 -5.612 1.00 0.00 H new ATOM 0 HG SER A 46 9.108 0.980 -5.529 1.00 0.00 H new ATOM 817 N ALA A 47 5.337 1.208 -4.972 1.00 0.00 N ATOM 818 CA ALA A 47 4.852 0.617 -3.695 1.00 0.00 C ATOM 819 C ALA A 47 4.321 -0.791 -3.960 1.00 0.00 C ATOM 820 O ALA A 47 3.707 -1.056 -4.975 1.00 0.00 O ATOM 821 CB ALA A 47 3.731 1.493 -3.124 1.00 0.00 C ATOM 0 H ALA A 47 4.659 1.788 -5.466 1.00 0.00 H new ATOM 0 HA ALA A 47 5.671 0.566 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.374 1.063 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.112 2.497 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.909 1.543 -3.838 1.00 0.00 H new ATOM 827 N VAL A 48 4.546 -1.691 -3.045 1.00 0.00 N ATOM 828 CA VAL A 48 4.055 -3.087 -3.215 1.00 0.00 C ATOM 829 C VAL A 48 3.798 -3.681 -1.833 1.00 0.00 C ATOM 830 O VAL A 48 4.541 -3.443 -0.898 1.00 0.00 O ATOM 831 CB VAL A 48 5.107 -3.935 -3.931 1.00 0.00 C ATOM 832 CG1 VAL A 48 5.435 -3.315 -5.291 1.00 0.00 C ATOM 833 CG2 VAL A 48 6.379 -4.004 -3.083 1.00 0.00 C ATOM 0 H VAL A 48 5.054 -1.518 -2.178 1.00 0.00 H new ATOM 0 HA VAL A 48 3.141 -3.080 -3.809 1.00 0.00 H new ATOM 0 HB VAL A 48 4.714 -4.941 -4.078 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.185 -3.923 -5.797 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.531 -3.273 -5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.823 -2.306 -5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.126 -4.609 -3.596 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.769 -2.998 -2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.149 -4.454 -2.117 1.00 0.00 H new ATOM 843 N LYS A 49 2.758 -4.451 -1.691 1.00 0.00 N ATOM 844 CA LYS A 49 2.463 -5.062 -0.365 1.00 0.00 C ATOM 845 C LYS A 49 3.286 -6.340 -0.215 1.00 0.00 C ATOM 846 O LYS A 49 3.432 -7.107 -1.146 1.00 0.00 O ATOM 847 CB LYS A 49 0.963 -5.380 -0.254 1.00 0.00 C ATOM 848 CG LYS A 49 0.495 -6.261 -1.441 1.00 0.00 C ATOM 849 CD LYS A 49 0.427 -7.739 -1.022 1.00 0.00 C ATOM 850 CE LYS A 49 0.217 -8.613 -2.261 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.149 -8.377 -2.806 1.00 0.00 N ATOM 0 H LYS A 49 2.099 -4.684 -2.434 1.00 0.00 H new ATOM 0 HA LYS A 49 2.726 -4.363 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.765 -5.895 0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.391 -4.452 -0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.485 -5.929 -1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.182 -6.146 -2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.347 -8.026 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.389 -7.890 -0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.967 -8.379 -3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.341 -9.665 -2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.397 -9.143 -3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.835 -8.355 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.169 -7.468 -3.310 1.00 0.00 H new ATOM 865 N VAL A 50 3.831 -6.574 0.946 1.00 0.00 N ATOM 866 CA VAL A 50 4.649 -7.798 1.156 1.00 0.00 C ATOM 867 C VAL A 50 3.725 -8.953 1.546 1.00 0.00 C ATOM 868 O VAL A 50 2.663 -8.749 2.099 1.00 0.00 O ATOM 869 CB VAL A 50 5.659 -7.534 2.275 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.513 -6.310 1.918 1.00 0.00 C ATOM 871 CG2 VAL A 50 4.915 -7.275 3.589 1.00 0.00 C ATOM 0 H VAL A 50 3.744 -5.967 1.761 1.00 0.00 H new ATOM 0 HA VAL A 50 5.183 -8.058 0.242 1.00 0.00 H new ATOM 0 HB VAL A 50 6.305 -8.404 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.232 -6.123 2.716 1.00 0.00 H new ATOM 0 HG12 VAL A 50 7.046 -6.497 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.869 -5.439 1.799 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.636 -7.087 4.385 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.266 -6.406 3.475 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.312 -8.147 3.844 1.00 0.00 H new