USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 250 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 26 SER OG : rot 109:sc= 0.27 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0.237 (180deg=-0.0581) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -117:sc= -0.197 (180deg=-1.05) USER MOD Single : A 9 SER OG : rot 47:sc= 0.109 USER MOD Single : A 11 ASN : amide:sc= -1.91! C(o=-1.9!,f=-2.6!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.6!) USER MOD Single : A 16 GLN : amide:sc= -0.0371 X(o=-0.037,f=-0.2) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -50:sc= 0.0274 USER MOD Single : A 22 SER OG : rot -103:sc= 0.422 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= -0.0696 (180deg=-0.419) USER MOD Single : A 29 HIS : no HD1:sc= -0.0367 X(o=-0.037,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.563 0.356 -0.586 1.00 25.34 N ATOM 2 CA GLY A 1 2.965 0.422 -0.214 1.00 51.04 C ATOM 3 C GLY A 1 3.739 -0.806 -0.651 1.00 31.03 C ATOM 4 O GLY A 1 4.075 -1.660 0.169 1.00 35.13 O ATOM 0 H1 GLY A 1 1.078 1.218 -0.265 1.00 25.34 H new ATOM 0 H2 GLY A 1 1.481 0.277 -1.620 1.00 25.34 H new ATOM 0 H3 GLY A 1 1.124 -0.475 -0.140 1.00 25.34 H new ATOM 0 HA2 GLY A 1 3.415 1.309 -0.660 1.00 51.04 H new ATOM 0 HA3 GLY A 1 3.046 0.533 0.867 1.00 51.04 H new ATOM 8 N ALA A 2 4.022 -0.896 -1.946 1.00 73.11 N ATOM 9 CA ALA A 2 4.761 -2.028 -2.490 1.00 21.53 C ATOM 10 C ALA A 2 5.837 -1.564 -3.465 1.00 64.21 C ATOM 11 O ALA A 2 5.549 -1.250 -4.620 1.00 40.32 O ATOM 12 CB ALA A 2 3.811 -3.000 -3.173 1.00 74.40 C ATOM 0 H ALA A 2 3.750 -0.198 -2.638 1.00 73.11 H new ATOM 0 HA ALA A 2 5.253 -2.539 -1.663 1.00 21.53 H new ATOM 0 HB1 ALA A 2 4.377 -3.840 -3.575 1.00 74.40 H new ATOM 0 HB2 ALA A 2 3.082 -3.366 -2.449 1.00 74.40 H new ATOM 0 HB3 ALA A 2 3.292 -2.491 -3.985 1.00 74.40 H new ATOM 18 N CYS A 3 7.079 -1.523 -2.993 1.00 51.42 N ATOM 19 CA CYS A 3 8.199 -1.095 -3.823 1.00 31.42 C ATOM 20 C CYS A 3 9.528 -1.506 -3.196 1.00 1.15 C ATOM 21 O CYS A 3 9.559 -2.186 -2.169 1.00 1.32 O ATOM 22 CB CYS A 3 8.164 0.421 -4.023 1.00 15.04 C ATOM 23 SG CYS A 3 7.985 1.371 -2.478 1.00 61.52 S ATOM 0 H CYS A 3 7.335 -1.781 -2.040 1.00 51.42 H new ATOM 0 HA CYS A 3 8.108 -1.584 -4.793 1.00 31.42 H new ATOM 0 HB2 CYS A 3 9.081 0.732 -4.524 1.00 15.04 H new ATOM 0 HB3 CYS A 3 7.337 0.670 -4.688 1.00 15.04 H new ATOM 28 N LEU A 4 10.624 -1.089 -3.819 1.00 41.54 N ATOM 29 CA LEU A 4 11.957 -1.412 -3.323 1.00 2.10 C ATOM 30 C LEU A 4 12.660 -0.164 -2.798 1.00 63.13 C ATOM 31 O LEU A 4 12.942 0.766 -3.553 1.00 32.12 O ATOM 32 CB LEU A 4 12.793 -2.055 -4.431 1.00 5.41 C ATOM 33 CG LEU A 4 12.235 -3.346 -5.030 1.00 2.02 C ATOM 34 CD1 LEU A 4 13.065 -3.781 -6.228 1.00 32.02 C ATOM 35 CD2 LEU A 4 12.194 -4.447 -3.980 1.00 15.53 C ATOM 0 H LEU A 4 10.616 -0.526 -4.669 1.00 41.54 H new ATOM 0 HA LEU A 4 11.850 -2.119 -2.500 1.00 2.10 H new ATOM 0 HB2 LEU A 4 12.915 -1.329 -5.234 1.00 5.41 H new ATOM 0 HB3 LEU A 4 13.787 -2.262 -4.035 1.00 5.41 H new ATOM 0 HG LEU A 4 11.217 -3.156 -5.369 1.00 2.02 H new ATOM 0 HD11 LEU A 4 12.653 -4.702 -6.641 1.00 32.02 H new ATOM 0 HD12 LEU A 4 13.043 -3.000 -6.988 1.00 32.02 H new ATOM 0 HD13 LEU A 4 14.095 -3.953 -5.914 1.00 32.02 H new ATOM 0 HD21 LEU A 4 11.794 -5.359 -4.424 1.00 15.53 H new ATOM 0 HD22 LEU A 4 13.202 -4.635 -3.611 1.00 15.53 H new ATOM 0 HD23 LEU A 4 11.556 -4.137 -3.152 1.00 15.53 H new ATOM 47 N GLY A 5 12.943 -0.152 -1.499 1.00 64.51 N ATOM 48 CA GLY A 5 13.613 0.985 -0.896 1.00 23.20 C ATOM 49 C GLY A 5 15.046 1.131 -1.368 1.00 63.21 C ATOM 50 O GLY A 5 15.509 0.367 -2.215 1.00 64.04 O ATOM 0 H GLY A 5 12.720 -0.910 -0.854 1.00 64.51 H new ATOM 0 HA2 GLY A 5 13.061 1.895 -1.132 1.00 23.20 H new ATOM 0 HA3 GLY A 5 13.600 0.877 0.189 1.00 23.20 H new ATOM 54 N PHE A 6 15.751 2.116 -0.820 1.00 73.42 N ATOM 55 CA PHE A 6 17.139 2.361 -1.192 1.00 41.24 C ATOM 56 C PHE A 6 18.036 1.215 -0.733 1.00 41.51 C ATOM 57 O PHE A 6 17.943 0.757 0.405 1.00 51.42 O ATOM 58 CB PHE A 6 17.626 3.679 -0.587 1.00 0.40 C ATOM 59 CG PHE A 6 19.037 4.027 -0.965 1.00 43.51 C ATOM 60 CD1 PHE A 6 19.325 4.550 -2.216 1.00 14.23 C ATOM 61 CD2 PHE A 6 20.077 3.833 -0.070 1.00 34.53 C ATOM 62 CE1 PHE A 6 20.623 4.871 -2.566 1.00 75.43 C ATOM 63 CE2 PHE A 6 21.377 4.151 -0.415 1.00 14.54 C ATOM 64 CZ PHE A 6 21.650 4.672 -1.664 1.00 54.23 C ATOM 0 H PHE A 6 15.383 2.757 -0.117 1.00 73.42 H new ATOM 0 HA PHE A 6 17.192 2.427 -2.279 1.00 41.24 H new ATOM 0 HB2 PHE A 6 16.964 4.483 -0.907 1.00 0.40 H new ATOM 0 HB3 PHE A 6 17.553 3.620 0.499 1.00 0.40 H new ATOM 0 HD1 PHE A 6 18.526 4.708 -2.925 1.00 14.23 H new ATOM 0 HD2 PHE A 6 19.869 3.428 0.909 1.00 34.53 H new ATOM 0 HE1 PHE A 6 20.834 5.277 -3.544 1.00 75.43 H new ATOM 0 HE2 PHE A 6 22.178 3.992 0.292 1.00 14.54 H new ATOM 0 HZ PHE A 6 22.665 4.924 -1.935 1.00 54.23 H new ATOM 74 N GLY A 7 18.906 0.757 -1.629 1.00 35.34 N ATOM 75 CA GLY A 7 19.806 -0.332 -1.298 1.00 5.22 C ATOM 76 C GLY A 7 19.191 -1.693 -1.555 1.00 15.31 C ATOM 77 O GLY A 7 19.673 -2.707 -1.050 1.00 12.33 O ATOM 0 H GLY A 7 19.003 1.121 -2.577 1.00 35.34 H new ATOM 0 HA2 GLY A 7 20.720 -0.234 -1.883 1.00 5.22 H new ATOM 0 HA3 GLY A 7 20.090 -0.258 -0.248 1.00 5.22 H new ATOM 81 N LYS A 8 18.120 -1.717 -2.342 1.00 1.23 N ATOM 82 CA LYS A 8 17.436 -2.963 -2.665 1.00 52.14 C ATOM 83 C LYS A 8 17.832 -3.457 -4.053 1.00 44.10 C ATOM 84 O LYS A 8 18.203 -2.667 -4.921 1.00 53.41 O ATOM 85 CB LYS A 8 15.919 -2.769 -2.596 1.00 23.04 C ATOM 86 CG LYS A 8 15.422 -2.354 -1.222 1.00 32.12 C ATOM 87 CD LYS A 8 15.640 -3.453 -0.195 1.00 14.53 C ATOM 88 CE LYS A 8 14.775 -4.669 -0.488 1.00 22.21 C ATOM 89 NZ LYS A 8 15.518 -5.704 -1.260 1.00 55.21 N ATOM 0 H LYS A 8 17.707 -0.887 -2.768 1.00 1.23 H new ATOM 0 HA LYS A 8 17.735 -3.713 -1.932 1.00 52.14 H new ATOM 0 HB2 LYS A 8 15.624 -2.013 -3.324 1.00 23.04 H new ATOM 0 HB3 LYS A 8 15.429 -3.698 -2.885 1.00 23.04 H new ATOM 0 HG2 LYS A 8 15.941 -1.450 -0.904 1.00 32.12 H new ATOM 0 HG3 LYS A 8 14.361 -2.110 -1.276 1.00 32.12 H new ATOM 0 HD2 LYS A 8 16.690 -3.745 -0.190 1.00 14.53 H new ATOM 0 HD3 LYS A 8 15.410 -3.073 0.800 1.00 14.53 H new ATOM 0 HE2 LYS A 8 14.422 -5.099 0.450 1.00 22.21 H new ATOM 0 HE3 LYS A 8 13.893 -4.361 -1.049 1.00 22.21 H new ATOM 0 HZ1 LYS A 8 15.066 -5.837 -2.187 1.00 55.21 H new ATOM 0 HZ2 LYS A 8 16.502 -5.396 -1.396 1.00 55.21 H new ATOM 0 HZ3 LYS A 8 15.506 -6.603 -0.737 1.00 55.21 H new ATOM 103 N SER A 9 17.751 -4.768 -4.255 1.00 70.11 N ATOM 104 CA SER A 9 18.104 -5.367 -5.537 1.00 33.31 C ATOM 105 C SER A 9 16.933 -5.291 -6.513 1.00 23.45 C ATOM 106 O SER A 9 15.948 -6.018 -6.377 1.00 24.01 O ATOM 107 CB SER A 9 18.527 -6.825 -5.343 1.00 43.42 C ATOM 108 OG SER A 9 17.654 -7.495 -4.452 1.00 34.43 O ATOM 0 H SER A 9 17.444 -5.436 -3.548 1.00 70.11 H new ATOM 0 HA SER A 9 18.940 -4.806 -5.955 1.00 33.31 H new ATOM 0 HB2 SER A 9 18.532 -7.337 -6.305 1.00 43.42 H new ATOM 0 HB3 SER A 9 19.545 -6.863 -4.956 1.00 43.42 H new ATOM 0 HG SER A 9 16.725 -7.300 -4.696 1.00 34.43 H new ATOM 114 N CYS A 10 17.048 -4.406 -7.497 1.00 22.12 N ATOM 115 CA CYS A 10 16.001 -4.233 -8.496 1.00 41.22 C ATOM 116 C CYS A 10 16.505 -4.617 -9.884 1.00 61.14 C ATOM 117 O CYS A 10 17.676 -4.951 -10.060 1.00 72.51 O ATOM 118 CB CYS A 10 15.509 -2.784 -8.503 1.00 74.34 C ATOM 119 SG CYS A 10 16.831 -1.551 -8.726 1.00 15.45 S ATOM 0 H CYS A 10 17.856 -3.797 -7.624 1.00 22.12 H new ATOM 0 HA CYS A 10 15.172 -4.890 -8.235 1.00 41.22 H new ATOM 0 HB2 CYS A 10 14.777 -2.664 -9.301 1.00 74.34 H new ATOM 0 HB3 CYS A 10 14.993 -2.582 -7.564 1.00 74.34 H new ATOM 124 N ASN A 11 15.612 -4.566 -10.867 1.00 72.22 N ATOM 125 CA ASN A 11 15.965 -4.909 -12.240 1.00 24.11 C ATOM 126 C ASN A 11 16.009 -3.662 -13.118 1.00 73.32 C ATOM 127 O ASN A 11 15.148 -2.786 -13.037 1.00 41.43 O ATOM 128 CB ASN A 11 14.963 -5.914 -12.811 1.00 21.21 C ATOM 129 CG ASN A 11 15.563 -6.766 -13.913 1.00 74.10 C ATOM 130 OD1 ASN A 11 16.535 -7.489 -13.695 1.00 2.42 O ATOM 131 ND2 ASN A 11 14.983 -6.685 -15.105 1.00 42.51 N ATOM 0 H ASN A 11 14.638 -4.290 -10.738 1.00 72.22 H new ATOM 0 HA ASN A 11 16.957 -5.361 -12.232 1.00 24.11 H new ATOM 0 HB2 ASN A 11 14.604 -6.561 -12.010 1.00 21.21 H new ATOM 0 HB3 ASN A 11 14.097 -5.378 -13.200 1.00 21.21 H new ATOM 0 HD21 ASN A 11 15.342 -7.236 -15.885 1.00 42.51 H new ATOM 0 HD22 ASN A 11 14.179 -6.072 -15.240 1.00 42.51 H new ATOM 138 N PRO A 12 17.034 -3.580 -13.979 1.00 23.03 N ATOM 139 CA PRO A 12 17.214 -2.446 -14.890 1.00 2.23 C ATOM 140 C PRO A 12 16.160 -2.414 -15.991 1.00 0.10 C ATOM 141 O PRO A 12 15.648 -1.351 -16.343 1.00 31.25 O ATOM 142 CB PRO A 12 18.603 -2.687 -15.486 1.00 3.41 C ATOM 143 CG PRO A 12 18.811 -4.158 -15.380 1.00 71.04 C ATOM 144 CD PRO A 12 18.097 -4.588 -14.129 1.00 30.31 C ATOM 0 HA PRO A 12 17.116 -1.490 -14.375 1.00 2.23 H new ATOM 0 HB2 PRO A 12 18.652 -2.354 -16.523 1.00 3.41 H new ATOM 0 HB3 PRO A 12 19.369 -2.138 -14.938 1.00 3.41 H new ATOM 0 HG2 PRO A 12 18.411 -4.673 -16.254 1.00 71.04 H new ATOM 0 HG3 PRO A 12 19.873 -4.399 -15.326 1.00 71.04 H new ATOM 0 HD2 PRO A 12 17.687 -5.593 -14.226 1.00 30.31 H new ATOM 0 HD3 PRO A 12 18.765 -4.598 -13.268 1.00 30.31 H new ATOM 152 N SER A 13 15.840 -3.585 -16.532 1.00 30.24 N ATOM 153 CA SER A 13 14.849 -3.691 -17.596 1.00 14.42 C ATOM 154 C SER A 13 13.452 -3.375 -17.070 1.00 34.41 C ATOM 155 O SER A 13 12.559 -3.006 -17.831 1.00 51.53 O ATOM 156 CB SER A 13 14.872 -5.093 -18.206 1.00 73.40 C ATOM 157 OG SER A 13 14.321 -5.090 -19.512 1.00 24.51 O ATOM 0 H SER A 13 16.253 -4.474 -16.251 1.00 30.24 H new ATOM 0 HA SER A 13 15.101 -2.964 -18.368 1.00 14.42 H new ATOM 0 HB2 SER A 13 15.897 -5.461 -18.241 1.00 73.40 H new ATOM 0 HB3 SER A 13 14.309 -5.778 -17.572 1.00 73.40 H new ATOM 0 HG SER A 13 14.349 -5.998 -19.881 1.00 24.51 H new ATOM 163 N ASN A 14 13.271 -3.525 -15.762 1.00 11.03 N ATOM 164 CA ASN A 14 11.983 -3.257 -15.132 1.00 73.15 C ATOM 165 C ASN A 14 12.167 -2.525 -13.807 1.00 13.22 C ATOM 166 O ASN A 14 11.892 -3.073 -12.739 1.00 72.44 O ATOM 167 CB ASN A 14 11.221 -4.564 -14.904 1.00 64.54 C ATOM 168 CG ASN A 14 9.718 -4.367 -14.914 1.00 72.21 C ATOM 169 OD1 ASN A 14 9.202 -3.479 -15.592 1.00 55.21 O ATOM 170 ND2 ASN A 14 9.007 -5.197 -14.159 1.00 65.32 N ATOM 0 H ASN A 14 14.000 -3.831 -15.117 1.00 11.03 H new ATOM 0 HA ASN A 14 11.405 -2.620 -15.801 1.00 73.15 H new ATOM 0 HB2 ASN A 14 11.496 -5.281 -15.678 1.00 64.54 H new ATOM 0 HB3 ASN A 14 11.522 -4.995 -13.949 1.00 64.54 H new ATOM 0 HD21 ASN A 14 7.991 -5.112 -14.125 1.00 65.32 H new ATOM 0 HD22 ASN A 14 9.477 -5.919 -13.613 1.00 65.32 H new ATOM 177 N ASP A 15 12.633 -1.283 -13.883 1.00 34.10 N ATOM 178 CA ASP A 15 12.852 -0.474 -12.690 1.00 31.25 C ATOM 179 C ASP A 15 11.615 -0.477 -11.796 1.00 63.23 C ATOM 180 O ASP A 15 10.560 0.027 -12.180 1.00 62.42 O ATOM 181 CB ASP A 15 13.212 0.961 -13.079 1.00 35.51 C ATOM 182 CG ASP A 15 12.961 1.946 -11.954 1.00 72.23 C ATOM 183 OD1 ASP A 15 13.300 1.623 -10.797 1.00 12.12 O ATOM 184 OD2 ASP A 15 12.425 3.039 -12.232 1.00 12.44 O ATOM 0 H ASP A 15 12.866 -0.815 -14.759 1.00 34.10 H new ATOM 0 HA ASP A 15 13.682 -0.910 -12.133 1.00 31.25 H new ATOM 0 HB2 ASP A 15 14.262 1.004 -13.368 1.00 35.51 H new ATOM 0 HB3 ASP A 15 12.629 1.255 -13.952 1.00 35.51 H new ATOM 189 N GLN A 16 11.754 -1.049 -10.604 1.00 51.24 N ATOM 190 CA GLN A 16 10.647 -1.119 -9.658 1.00 11.41 C ATOM 191 C GLN A 16 11.109 -0.751 -8.252 1.00 10.32 C ATOM 192 O GLN A 16 11.298 -1.621 -7.401 1.00 43.04 O ATOM 193 CB GLN A 16 10.037 -2.522 -9.656 1.00 42.54 C ATOM 194 CG GLN A 16 9.556 -2.977 -11.025 1.00 31.15 C ATOM 195 CD GLN A 16 8.051 -3.151 -11.086 1.00 22.44 C ATOM 196 OE1 GLN A 16 7.447 -3.751 -10.195 1.00 44.42 O ATOM 197 NE2 GLN A 16 7.436 -2.627 -12.139 1.00 65.14 N ATOM 0 H GLN A 16 12.621 -1.470 -10.271 1.00 51.24 H new ATOM 0 HA GLN A 16 9.889 -0.402 -9.972 1.00 11.41 H new ATOM 0 HB2 GLN A 16 10.778 -3.231 -9.286 1.00 42.54 H new ATOM 0 HB3 GLN A 16 9.199 -2.544 -8.960 1.00 42.54 H new ATOM 0 HG2 GLN A 16 9.865 -2.249 -11.775 1.00 31.15 H new ATOM 0 HG3 GLN A 16 10.038 -3.921 -11.280 1.00 31.15 H new ATOM 0 HE21 GLN A 16 7.975 -2.138 -12.854 1.00 65.14 H new ATOM 0 HE22 GLN A 16 6.424 -2.713 -12.234 1.00 65.14 H new ATOM 206 N CYS A 17 11.289 0.544 -8.013 1.00 44.15 N ATOM 207 CA CYS A 17 11.730 1.028 -6.711 1.00 2.21 C ATOM 208 C CYS A 17 10.672 1.927 -6.078 1.00 33.10 C ATOM 209 O CYS A 17 9.573 2.081 -6.612 1.00 13.45 O ATOM 210 CB CYS A 17 13.049 1.792 -6.847 1.00 54.40 C ATOM 211 SG CYS A 17 14.474 0.745 -7.283 1.00 33.30 S ATOM 0 H CYS A 17 11.136 1.277 -8.705 1.00 44.15 H new ATOM 0 HA CYS A 17 11.883 0.165 -6.063 1.00 2.21 H new ATOM 0 HB2 CYS A 17 12.933 2.564 -7.608 1.00 54.40 H new ATOM 0 HB3 CYS A 17 13.260 2.301 -5.907 1.00 54.40 H new ATOM 216 N CYS A 18 11.011 2.518 -4.937 1.00 72.11 N ATOM 217 CA CYS A 18 10.091 3.401 -4.230 1.00 43.11 C ATOM 218 C CYS A 18 10.220 4.836 -4.733 1.00 62.14 C ATOM 219 O CYS A 18 11.156 5.550 -4.374 1.00 43.42 O ATOM 220 CB CYS A 18 10.359 3.351 -2.725 1.00 2.14 C ATOM 221 SG CYS A 18 9.985 1.743 -1.956 1.00 35.33 S ATOM 0 H CYS A 18 11.916 2.401 -4.482 1.00 72.11 H new ATOM 0 HA CYS A 18 9.075 3.057 -4.423 1.00 43.11 H new ATOM 0 HB2 CYS A 18 11.407 3.593 -2.545 1.00 2.14 H new ATOM 0 HB3 CYS A 18 9.765 4.123 -2.235 1.00 2.14 H new ATOM 226 N LYS A 19 9.273 5.252 -5.567 1.00 60.35 N ATOM 227 CA LYS A 19 9.278 6.601 -6.120 1.00 72.00 C ATOM 228 C LYS A 19 9.081 7.640 -5.021 1.00 20.14 C ATOM 229 O LYS A 19 9.617 8.745 -5.095 1.00 40.52 O ATOM 230 CB LYS A 19 8.179 6.746 -7.176 1.00 25.22 C ATOM 231 CG LYS A 19 8.250 5.700 -8.275 1.00 22.44 C ATOM 232 CD LYS A 19 9.535 5.820 -9.077 1.00 21.52 C ATOM 233 CE LYS A 19 9.583 4.804 -10.208 1.00 32.21 C ATOM 234 NZ LYS A 19 8.914 5.311 -11.438 1.00 13.23 N ATOM 0 H LYS A 19 8.491 4.673 -5.875 1.00 60.35 H new ATOM 0 HA LYS A 19 10.248 6.771 -6.588 1.00 72.00 H new ATOM 0 HB2 LYS A 19 7.207 6.682 -6.688 1.00 25.22 H new ATOM 0 HB3 LYS A 19 8.246 7.737 -7.624 1.00 25.22 H new ATOM 0 HG2 LYS A 19 8.186 4.705 -7.836 1.00 22.44 H new ATOM 0 HG3 LYS A 19 7.393 5.811 -8.940 1.00 22.44 H new ATOM 0 HD2 LYS A 19 9.617 6.827 -9.487 1.00 21.52 H new ATOM 0 HD3 LYS A 19 10.391 5.674 -8.418 1.00 21.52 H new ATOM 0 HE2 LYS A 19 10.621 4.560 -10.433 1.00 32.21 H new ATOM 0 HE3 LYS A 19 9.101 3.880 -9.887 1.00 32.21 H new ATOM 0 HZ1 LYS A 19 8.968 4.590 -12.185 1.00 13.23 H new ATOM 0 HZ2 LYS A 19 7.917 5.520 -11.230 1.00 13.23 H new ATOM 0 HZ3 LYS A 19 9.389 6.178 -11.759 1.00 13.23 H new ATOM 248 N SER A 20 8.310 7.277 -4.000 1.00 64.54 N ATOM 249 CA SER A 20 8.041 8.178 -2.887 1.00 3.44 C ATOM 250 C SER A 20 9.342 8.673 -2.262 1.00 3.31 C ATOM 251 O SER A 20 9.426 9.809 -1.794 1.00 24.43 O ATOM 252 CB SER A 20 7.189 7.476 -1.828 1.00 61.41 C ATOM 253 OG SER A 20 7.939 6.487 -1.144 1.00 31.31 O ATOM 0 H SER A 20 7.861 6.365 -3.922 1.00 64.54 H new ATOM 0 HA SER A 20 7.493 9.037 -3.273 1.00 3.44 H new ATOM 0 HB2 SER A 20 6.812 8.209 -1.115 1.00 61.41 H new ATOM 0 HB3 SER A 20 6.321 7.016 -2.301 1.00 61.41 H new ATOM 0 HG SER A 20 7.373 6.054 -0.471 1.00 31.31 H new ATOM 259 N SER A 21 10.355 7.812 -2.259 1.00 10.41 N ATOM 260 CA SER A 21 11.651 8.159 -1.689 1.00 5.33 C ATOM 261 C SER A 21 12.637 8.559 -2.783 1.00 14.32 C ATOM 262 O SER A 21 13.851 8.522 -2.584 1.00 11.21 O ATOM 263 CB SER A 21 12.212 6.982 -0.888 1.00 15.22 C ATOM 264 OG SER A 21 13.137 7.425 0.089 1.00 25.34 O ATOM 0 H SER A 21 10.303 6.869 -2.645 1.00 10.41 H new ATOM 0 HA SER A 21 11.510 9.009 -1.022 1.00 5.33 H new ATOM 0 HB2 SER A 21 11.396 6.446 -0.404 1.00 15.22 H new ATOM 0 HB3 SER A 21 12.700 6.279 -1.563 1.00 15.22 H new ATOM 0 HG SER A 21 13.793 8.022 -0.328 1.00 25.34 H new ATOM 270 N SER A 22 12.104 8.942 -3.939 1.00 70.40 N ATOM 271 CA SER A 22 12.935 9.345 -5.067 1.00 41.22 C ATOM 272 C SER A 22 13.992 8.287 -5.369 1.00 52.14 C ATOM 273 O SER A 22 15.192 8.546 -5.274 1.00 2.42 O ATOM 274 CB SER A 22 13.609 10.687 -4.777 1.00 5.43 C ATOM 275 OG SER A 22 13.856 11.404 -5.974 1.00 70.01 O ATOM 0 H SER A 22 11.101 8.982 -4.119 1.00 70.40 H new ATOM 0 HA SER A 22 12.292 9.451 -5.941 1.00 41.22 H new ATOM 0 HB2 SER A 22 12.975 11.281 -4.118 1.00 5.43 H new ATOM 0 HB3 SER A 22 14.548 10.519 -4.250 1.00 5.43 H new ATOM 0 HG SER A 22 14.806 11.338 -6.205 1.00 70.01 H new ATOM 281 N LEU A 23 13.537 7.093 -5.734 1.00 41.54 N ATOM 282 CA LEU A 23 14.442 5.994 -6.051 1.00 41.13 C ATOM 283 C LEU A 23 14.288 5.565 -7.507 1.00 25.52 C ATOM 284 O LEU A 23 13.290 5.877 -8.154 1.00 74.32 O ATOM 285 CB LEU A 23 14.176 4.805 -5.126 1.00 52.40 C ATOM 286 CG LEU A 23 14.490 5.024 -3.646 1.00 32.35 C ATOM 287 CD1 LEU A 23 14.180 3.769 -2.843 1.00 55.45 C ATOM 288 CD2 LEU A 23 15.945 5.429 -3.463 1.00 41.12 C ATOM 0 H LEU A 23 12.547 6.862 -5.818 1.00 41.54 H new ATOM 0 HA LEU A 23 15.464 6.342 -5.900 1.00 41.13 H new ATOM 0 HB2 LEU A 23 13.126 4.527 -5.217 1.00 52.40 H new ATOM 0 HB3 LEU A 23 14.762 3.957 -5.480 1.00 52.40 H new ATOM 0 HG LEU A 23 13.859 5.833 -3.277 1.00 32.35 H new ATOM 0 HD11 LEU A 23 14.410 3.944 -1.792 1.00 55.45 H new ATOM 0 HD12 LEU A 23 13.124 3.522 -2.947 1.00 55.45 H new ATOM 0 HD13 LEU A 23 14.784 2.941 -3.214 1.00 55.45 H new ATOM 0 HD21 LEU A 23 16.150 5.581 -2.403 1.00 41.12 H new ATOM 0 HD22 LEU A 23 16.593 4.642 -3.849 1.00 41.12 H new ATOM 0 HD23 LEU A 23 16.136 6.355 -4.005 1.00 41.12 H new ATOM 300 N ALA A 24 15.284 4.845 -8.014 1.00 50.02 N ATOM 301 CA ALA A 24 15.257 4.369 -9.392 1.00 25.24 C ATOM 302 C ALA A 24 16.295 3.273 -9.614 1.00 11.52 C ATOM 303 O ALA A 24 17.329 3.239 -8.946 1.00 31.30 O ATOM 304 CB ALA A 24 15.492 5.524 -10.354 1.00 21.31 C ATOM 0 H ALA A 24 16.119 4.579 -7.492 1.00 50.02 H new ATOM 0 HA ALA A 24 14.272 3.945 -9.585 1.00 25.24 H new ATOM 0 HB1 ALA A 24 15.469 5.154 -11.379 1.00 21.31 H new ATOM 0 HB2 ALA A 24 14.711 6.273 -10.221 1.00 21.31 H new ATOM 0 HB3 ALA A 24 16.464 5.974 -10.152 1.00 21.31 H new ATOM 310 N CYS A 25 16.012 2.380 -10.555 1.00 62.55 N ATOM 311 CA CYS A 25 16.920 1.282 -10.865 1.00 71.44 C ATOM 312 C CYS A 25 17.825 1.639 -12.041 1.00 54.21 C ATOM 313 O CYS A 25 17.352 1.864 -13.155 1.00 62.04 O ATOM 314 CB CYS A 25 16.128 0.012 -11.185 1.00 12.21 C ATOM 315 SG CYS A 25 17.021 -1.533 -10.821 1.00 23.04 S ATOM 0 H CYS A 25 15.161 2.395 -11.117 1.00 62.55 H new ATOM 0 HA CYS A 25 17.544 1.103 -9.990 1.00 71.44 H new ATOM 0 HB2 CYS A 25 15.198 0.024 -10.617 1.00 12.21 H new ATOM 0 HB3 CYS A 25 15.857 0.022 -12.241 1.00 12.21 H new ATOM 320 N SER A 26 19.128 1.690 -11.784 1.00 33.51 N ATOM 321 CA SER A 26 20.099 2.023 -12.819 1.00 51.13 C ATOM 322 C SER A 26 20.787 0.766 -13.343 1.00 42.55 C ATOM 323 O SER A 26 21.093 -0.152 -12.583 1.00 24.25 O ATOM 324 CB SER A 26 21.142 3.000 -12.274 1.00 2.02 C ATOM 325 OG SER A 26 21.409 4.034 -13.206 1.00 21.15 O ATOM 0 H SER A 26 19.536 1.505 -10.867 1.00 33.51 H new ATOM 0 HA SER A 26 19.566 2.495 -13.644 1.00 51.13 H new ATOM 0 HB2 SER A 26 20.786 3.432 -11.339 1.00 2.02 H new ATOM 0 HB3 SER A 26 22.063 2.464 -12.047 1.00 2.02 H new ATOM 0 HG SER A 26 21.030 4.876 -12.878 1.00 21.15 H new ATOM 331 N THR A 27 21.028 0.733 -14.651 1.00 23.25 N ATOM 332 CA THR A 27 21.679 -0.410 -15.278 1.00 60.15 C ATOM 333 C THR A 27 23.184 -0.389 -15.034 1.00 55.23 C ATOM 334 O THR A 27 23.910 -1.272 -15.491 1.00 11.12 O ATOM 335 CB THR A 27 21.417 -0.442 -16.796 1.00 41.21 C ATOM 336 OG1 THR A 27 20.072 -0.033 -17.070 1.00 22.43 O ATOM 337 CG2 THR A 27 21.653 -1.836 -17.357 1.00 2.00 C ATOM 0 H THR A 27 20.782 1.485 -15.295 1.00 23.25 H new ATOM 0 HA THR A 27 21.253 -1.305 -14.824 1.00 60.15 H new ATOM 0 HB THR A 27 22.111 0.248 -17.277 1.00 41.21 H new ATOM 0 HG1 THR A 27 19.914 -0.054 -18.037 1.00 22.43 H new ATOM 0 HG21 THR A 27 21.462 -1.834 -18.430 1.00 2.00 H new ATOM 0 HG22 THR A 27 22.686 -2.132 -17.173 1.00 2.00 H new ATOM 0 HG23 THR A 27 20.981 -2.543 -16.870 1.00 2.00 H new ATOM 345 N LYS A 28 23.646 0.625 -14.311 1.00 25.12 N ATOM 346 CA LYS A 28 25.065 0.761 -14.003 1.00 42.13 C ATOM 347 C LYS A 28 25.415 0.028 -12.712 1.00 70.34 C ATOM 348 O LYS A 28 26.367 -0.752 -12.668 1.00 21.10 O ATOM 349 CB LYS A 28 25.442 2.239 -13.881 1.00 0.32 C ATOM 350 CG LYS A 28 26.737 2.597 -14.588 1.00 45.42 C ATOM 351 CD LYS A 28 26.660 3.971 -15.232 1.00 53.43 C ATOM 352 CE LYS A 28 27.387 5.018 -14.402 1.00 55.20 C ATOM 353 NZ LYS A 28 28.855 4.774 -14.364 1.00 41.30 N ATOM 0 H LYS A 28 23.058 1.365 -13.927 1.00 25.12 H new ATOM 0 HA LYS A 28 25.632 0.314 -14.819 1.00 42.13 H new ATOM 0 HB2 LYS A 28 24.635 2.846 -14.290 1.00 0.32 H new ATOM 0 HB3 LYS A 28 25.531 2.497 -12.826 1.00 0.32 H new ATOM 0 HG2 LYS A 28 27.560 2.575 -13.874 1.00 45.42 H new ATOM 0 HG3 LYS A 28 26.955 1.849 -15.350 1.00 45.42 H new ATOM 0 HD2 LYS A 28 27.095 3.931 -16.231 1.00 53.43 H new ATOM 0 HD3 LYS A 28 25.616 4.260 -15.351 1.00 53.43 H new ATOM 0 HE2 LYS A 28 27.194 6.008 -14.816 1.00 55.20 H new ATOM 0 HE3 LYS A 28 26.992 5.015 -13.386 1.00 55.20 H new ATOM 0 HZ1 LYS A 28 29.351 5.669 -14.180 1.00 41.30 H new ATOM 0 HZ2 LYS A 28 29.075 4.095 -13.608 1.00 41.30 H new ATOM 0 HZ3 LYS A 28 29.166 4.387 -15.278 1.00 41.30 H new ATOM 367 N HIS A 29 24.638 0.282 -11.664 1.00 24.52 N ATOM 368 CA HIS A 29 24.865 -0.357 -10.372 1.00 4.30 C ATOM 369 C HIS A 29 23.816 -1.431 -10.105 1.00 72.30 C ATOM 370 O HIS A 29 24.008 -2.306 -9.260 1.00 10.32 O ATOM 371 CB HIS A 29 24.841 0.685 -9.253 1.00 43.33 C ATOM 372 CG HIS A 29 26.020 1.610 -9.270 1.00 74.33 C ATOM 373 ND1 HIS A 29 27.293 1.199 -9.602 1.00 44.45 N ATOM 374 CD2 HIS A 29 26.112 2.932 -8.995 1.00 75.14 C ATOM 375 CE1 HIS A 29 28.118 2.229 -9.529 1.00 63.43 C ATOM 376 NE2 HIS A 29 27.426 3.292 -9.163 1.00 51.34 N ATOM 0 H HIS A 29 23.846 0.925 -11.684 1.00 24.52 H new ATOM 0 HA HIS A 29 25.846 -0.831 -10.396 1.00 4.30 H new ATOM 0 HB2 HIS A 29 23.927 1.273 -9.335 1.00 43.33 H new ATOM 0 HB3 HIS A 29 24.805 0.173 -8.291 1.00 43.33 H new ATOM 0 HD2 HIS A 29 25.302 3.583 -8.699 1.00 75.14 H new ATOM 0 HE1 HIS A 29 29.178 2.205 -9.734 1.00 63.43 H new ATOM 0 HE2 HIS A 29 27.806 4.229 -9.027 1.00 51.34 H new ATOM 384 N LYS A 30 22.705 -1.360 -10.831 1.00 0.34 N ATOM 385 CA LYS A 30 21.624 -2.326 -10.673 1.00 43.14 C ATOM 386 C LYS A 30 21.078 -2.304 -9.249 1.00 61.54 C ATOM 387 O LYS A 30 21.156 -3.300 -8.530 1.00 24.21 O ATOM 388 CB LYS A 30 22.116 -3.733 -11.021 1.00 52.24 C ATOM 389 CG LYS A 30 22.022 -4.061 -12.501 1.00 45.05 C ATOM 390 CD LYS A 30 21.863 -5.554 -12.733 1.00 31.35 C ATOM 391 CE LYS A 30 23.161 -6.301 -12.467 1.00 20.21 C ATOM 392 NZ LYS A 30 24.094 -6.220 -13.625 1.00 23.35 N ATOM 0 H LYS A 30 22.530 -0.643 -11.535 1.00 0.34 H new ATOM 0 HA LYS A 30 20.820 -2.049 -11.355 1.00 43.14 H new ATOM 0 HB2 LYS A 30 23.152 -3.836 -10.700 1.00 52.24 H new ATOM 0 HB3 LYS A 30 21.533 -4.462 -10.458 1.00 52.24 H new ATOM 0 HG2 LYS A 30 21.175 -3.532 -12.939 1.00 45.05 H new ATOM 0 HG3 LYS A 30 22.918 -3.706 -13.011 1.00 45.05 H new ATOM 0 HD2 LYS A 30 21.079 -5.943 -12.083 1.00 31.35 H new ATOM 0 HD3 LYS A 30 21.544 -5.732 -13.760 1.00 31.35 H new ATOM 0 HE2 LYS A 30 23.644 -5.887 -11.582 1.00 20.21 H new ATOM 0 HE3 LYS A 30 22.941 -7.346 -12.250 1.00 20.21 H new ATOM 0 HZ1 LYS A 30 24.967 -6.741 -13.405 1.00 23.35 H new ATOM 0 HZ2 LYS A 30 23.643 -6.638 -14.464 1.00 23.35 H new ATOM 0 HZ3 LYS A 30 24.324 -5.224 -13.816 1.00 23.35 H new ATOM 406 N TRP A 31 20.525 -1.165 -8.850 1.00 74.23 N ATOM 407 CA TRP A 31 19.964 -1.016 -7.512 1.00 51.32 C ATOM 408 C TRP A 31 19.234 0.316 -7.373 1.00 65.03 C ATOM 409 O TRP A 31 19.488 1.256 -8.128 1.00 31.33 O ATOM 410 CB TRP A 31 21.069 -1.118 -6.460 1.00 31.25 C ATOM 411 CG TRP A 31 21.905 0.121 -6.353 1.00 13.30 C ATOM 412 CD1 TRP A 31 22.298 0.935 -7.377 1.00 22.02 C ATOM 413 CD2 TRP A 31 22.451 0.686 -5.156 1.00 51.32 C ATOM 414 NE1 TRP A 31 23.056 1.972 -6.889 1.00 22.25 N ATOM 415 CE2 TRP A 31 23.164 1.843 -5.529 1.00 71.41 C ATOM 416 CE3 TRP A 31 22.405 0.329 -3.806 1.00 5.41 C ATOM 417 CZ2 TRP A 31 23.825 2.641 -4.600 1.00 24.22 C ATOM 418 CZ3 TRP A 31 23.063 1.123 -2.885 1.00 31.41 C ATOM 419 CH2 TRP A 31 23.764 2.268 -3.285 1.00 25.34 C ATOM 0 H TRP A 31 20.453 -0.331 -9.433 1.00 74.23 H new ATOM 0 HA TRP A 31 19.246 -1.821 -7.354 1.00 51.32 H new ATOM 0 HB2 TRP A 31 20.619 -1.328 -5.490 1.00 31.25 H new ATOM 0 HB3 TRP A 31 21.714 -1.963 -6.702 1.00 31.25 H new ATOM 0 HD1 TRP A 31 22.049 0.786 -8.417 1.00 22.02 H new ATOM 0 HE1 TRP A 31 23.471 2.717 -7.448 1.00 22.25 H new ATOM 0 HE3 TRP A 31 21.865 -0.551 -3.488 1.00 5.41 H new ATOM 0 HZ2 TRP A 31 24.367 3.524 -4.906 1.00 24.22 H new ATOM 0 HZ3 TRP A 31 23.036 0.856 -1.839 1.00 31.41 H new ATOM 0 HH2 TRP A 31 24.266 2.868 -2.541 1.00 25.34 H new ATOM 430 N CYS A 32 18.328 0.391 -6.405 1.00 31.13 N ATOM 431 CA CYS A 32 17.561 1.608 -6.167 1.00 21.22 C ATOM 432 C CYS A 32 18.470 2.741 -5.700 1.00 42.11 C ATOM 433 O CYS A 32 18.760 2.870 -4.511 1.00 23.14 O ATOM 434 CB CYS A 32 16.470 1.353 -5.125 1.00 21.40 C ATOM 435 SG CYS A 32 15.285 0.050 -5.593 1.00 2.31 S ATOM 0 H CYS A 32 18.106 -0.377 -5.772 1.00 31.13 H new ATOM 0 HA CYS A 32 17.095 1.903 -7.107 1.00 21.22 H new ATOM 0 HB2 CYS A 32 16.941 1.079 -4.181 1.00 21.40 H new ATOM 0 HB3 CYS A 32 15.924 2.280 -4.952 1.00 21.40 H new ATOM 440 N LYS A 33 18.917 3.561 -6.645 1.00 52.14 N ATOM 441 CA LYS A 33 19.792 4.685 -6.333 1.00 54.13 C ATOM 442 C LYS A 33 19.004 5.991 -6.288 1.00 25.11 C ATOM 443 O LYS A 33 18.092 6.205 -7.087 1.00 1.05 O ATOM 444 CB LYS A 33 20.913 4.789 -7.370 1.00 34.31 C ATOM 445 CG LYS A 33 20.417 4.768 -8.806 1.00 22.04 C ATOM 446 CD LYS A 33 21.281 5.636 -9.706 1.00 34.31 C ATOM 447 CE LYS A 33 22.693 5.085 -9.823 1.00 25.23 C ATOM 448 NZ LYS A 33 23.312 5.418 -11.136 1.00 10.13 N ATOM 0 H LYS A 33 18.687 3.468 -7.634 1.00 52.14 H new ATOM 0 HA LYS A 33 20.230 4.511 -5.350 1.00 54.13 H new ATOM 0 HB2 LYS A 33 21.469 5.711 -7.200 1.00 34.31 H new ATOM 0 HB3 LYS A 33 21.610 3.964 -7.223 1.00 34.31 H new ATOM 0 HG2 LYS A 33 20.418 3.743 -9.177 1.00 22.04 H new ATOM 0 HG3 LYS A 33 19.386 5.119 -8.841 1.00 22.04 H new ATOM 0 HD2 LYS A 33 20.830 5.697 -10.696 1.00 34.31 H new ATOM 0 HD3 LYS A 33 21.317 6.651 -9.309 1.00 34.31 H new ATOM 0 HE2 LYS A 33 23.308 5.489 -9.019 1.00 25.23 H new ATOM 0 HE3 LYS A 33 22.672 4.003 -9.696 1.00 25.23 H new ATOM 0 HZ1 LYS A 33 24.274 5.025 -11.176 1.00 10.13 H new ATOM 0 HZ2 LYS A 33 22.739 5.011 -11.903 1.00 10.13 H new ATOM 0 HZ3 LYS A 33 23.356 6.451 -11.247 1.00 10.13 H new ATOM 462 N TYR A 34 19.364 6.861 -5.350 1.00 71.45 N ATOM 463 CA TYR A 34 18.690 8.145 -5.201 1.00 4.11 C ATOM 464 C TYR A 34 18.789 8.964 -6.484 1.00 52.51 C ATOM 465 O TYR A 34 19.883 9.229 -6.982 1.00 32.24 O ATOM 466 CB TYR A 34 19.295 8.929 -4.035 1.00 33.24 C ATOM 467 CG TYR A 34 18.778 8.495 -2.681 1.00 51.24 C ATOM 468 CD1 TYR A 34 17.419 8.523 -2.393 1.00 2.41 C ATOM 469 CD2 TYR A 34 19.649 8.056 -1.692 1.00 12.34 C ATOM 470 CE1 TYR A 34 16.943 8.129 -1.158 1.00 30.14 C ATOM 471 CE2 TYR A 34 19.181 7.658 -0.454 1.00 3.41 C ATOM 472 CZ TYR A 34 17.828 7.697 -0.192 1.00 12.13 C ATOM 473 OH TYR A 34 17.357 7.302 1.040 1.00 62.14 O ATOM 0 H TYR A 34 20.118 6.700 -4.682 1.00 71.45 H new ATOM 0 HA TYR A 34 17.637 7.953 -4.994 1.00 4.11 H new ATOM 0 HB2 TYR A 34 20.379 8.815 -4.055 1.00 33.24 H new ATOM 0 HB3 TYR A 34 19.084 9.989 -4.173 1.00 33.24 H new ATOM 0 HD1 TYR A 34 16.723 8.859 -3.148 1.00 2.41 H new ATOM 0 HD2 TYR A 34 20.710 8.025 -1.894 1.00 12.34 H new ATOM 0 HE1 TYR A 34 15.884 8.159 -0.950 1.00 30.14 H new ATOM 0 HE2 TYR A 34 19.871 7.318 0.304 1.00 3.41 H new ATOM 0 HH TYR A 34 18.109 7.025 1.604 1.00 62.14 H new ATOM 483 N GLU A 35 17.637 9.364 -7.014 1.00 34.54 N ATOM 484 CA GLU A 35 17.592 10.153 -8.239 1.00 24.21 C ATOM 485 C GLU A 35 17.270 11.613 -7.934 1.00 45.01 C ATOM 486 O GLU A 35 16.127 11.959 -7.636 1.00 55.42 O ATOM 487 CB GLU A 35 16.552 9.580 -9.203 1.00 53.34 C ATOM 488 CG GLU A 35 17.118 8.556 -10.172 1.00 21.41 C ATOM 489 CD GLU A 35 16.275 8.408 -11.424 1.00 24.12 C ATOM 490 OE1 GLU A 35 15.037 8.534 -11.323 1.00 30.22 O ATOM 491 OE2 GLU A 35 16.854 8.166 -12.504 1.00 14.32 O ATOM 0 H GLU A 35 16.723 9.154 -6.614 1.00 34.54 H new ATOM 0 HA GLU A 35 18.575 10.106 -8.707 1.00 24.21 H new ATOM 0 HB2 GLU A 35 15.751 9.118 -8.627 1.00 53.34 H new ATOM 0 HB3 GLU A 35 16.106 10.397 -9.770 1.00 53.34 H new ATOM 0 HG2 GLU A 35 18.130 8.848 -10.453 1.00 21.41 H new ATOM 0 HG3 GLU A 35 17.192 7.590 -9.672 1.00 21.41 H new ATOM 498 N LEU A 36 18.287 12.465 -8.010 1.00 71.13 N ATOM 499 CA LEU A 36 18.114 13.888 -7.742 1.00 52.44 C ATOM 500 C LEU A 36 18.750 14.731 -8.843 1.00 55.05 C ATOM 501 O LEU A 36 18.377 15.886 -9.049 1.00 34.10 O ATOM 502 CB LEU A 36 18.727 14.251 -6.389 1.00 31.03 C ATOM 503 CG LEU A 36 17.918 13.847 -5.156 1.00 20.14 C ATOM 504 CD1 LEU A 36 18.023 12.349 -4.915 1.00 64.14 C ATOM 505 CD2 LEU A 36 18.389 14.620 -3.932 1.00 70.41 C ATOM 0 H LEU A 36 19.240 12.195 -8.255 1.00 71.13 H new ATOM 0 HA LEU A 36 17.045 14.100 -7.718 1.00 52.44 H new ATOM 0 HB2 LEU A 36 19.711 13.786 -6.322 1.00 31.03 H new ATOM 0 HB3 LEU A 36 18.881 15.330 -6.360 1.00 31.03 H new ATOM 0 HG LEU A 36 16.871 14.093 -5.336 1.00 20.14 H new ATOM 0 HD11 LEU A 36 17.441 12.081 -4.033 1.00 64.14 H new ATOM 0 HD12 LEU A 36 17.637 11.813 -5.782 1.00 64.14 H new ATOM 0 HD13 LEU A 36 19.067 12.078 -4.757 1.00 64.14 H new ATOM 0 HD21 LEU A 36 17.802 14.320 -3.064 1.00 70.41 H new ATOM 0 HD22 LEU A 36 19.442 14.406 -3.750 1.00 70.41 H new ATOM 0 HD23 LEU A 36 18.260 15.689 -4.105 1.00 70.41 H new TER 517 LEU A 36