USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 280 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 30 GLN : amide:sc= -2.91! C(o=-3!,f=-6.6!) USER MOD Set 1.2: A 32 HIS : no HE2:sc= -0.0872 K(o=-3,f=-3.6) USER MOD Set 2.1: A 23 ASN : amide:sc= 3.55 K(o=3.6,f=-8.3!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0.0729 X(o=3.6,f=3.4) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0856 (180deg=0) USER MOD Single : A 2 SER OG : rot 79:sc= 0.189 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 1.27 (180deg=1.12) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.582 K(o=-0.58,f=-1.6) USER MOD Single : A 26 ASN : amide:sc= -0.342 X(o=-0.34,f=-0.041) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 35 SER OG : rot 55:sc= 0.51 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.299 -11.261 -15.966 1.00 0.00 N ATOM 2 CA GLY A 1 -13.976 -11.853 -16.280 1.00 0.00 C ATOM 3 C GLY A 1 -13.334 -12.470 -15.060 1.00 0.00 C ATOM 4 O GLY A 1 -13.798 -12.260 -13.939 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.047 -11.823 -16.420 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.443 -11.260 -14.936 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.336 -10.284 -16.322 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.092 -12.613 -17.053 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.320 -11.083 -16.686 1.00 0.00 H new ATOM 10 N SER A 2 -12.275 -13.236 -15.269 1.00 0.00 N ATOM 11 CA SER A 2 -11.552 -13.852 -14.169 1.00 0.00 C ATOM 12 C SER A 2 -10.771 -12.800 -13.386 1.00 0.00 C ATOM 13 O SER A 2 -9.970 -12.059 -13.961 1.00 0.00 O ATOM 14 CB SER A 2 -10.604 -14.919 -14.709 1.00 0.00 C ATOM 15 OG SER A 2 -10.695 -15.000 -16.123 1.00 0.00 O ATOM 0 H SER A 2 -11.897 -13.446 -16.193 1.00 0.00 H new ATOM 0 HA SER A 2 -12.269 -14.319 -13.494 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.580 -14.684 -14.418 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.847 -15.886 -14.268 1.00 0.00 H new ATOM 0 HG SER A 2 -10.183 -14.268 -16.526 1.00 0.00 H new ATOM 21 N PRO A 3 -11.003 -12.723 -12.066 1.00 0.00 N ATOM 22 CA PRO A 3 -10.371 -11.722 -11.199 1.00 0.00 C ATOM 23 C PRO A 3 -8.845 -11.750 -11.282 1.00 0.00 C ATOM 24 O PRO A 3 -8.213 -12.763 -10.971 1.00 0.00 O ATOM 25 CB PRO A 3 -10.840 -12.113 -9.794 1.00 0.00 C ATOM 26 CG PRO A 3 -12.092 -12.888 -10.010 1.00 0.00 C ATOM 27 CD PRO A 3 -11.906 -13.610 -11.313 1.00 0.00 C ATOM 0 HA PRO A 3 -10.648 -10.708 -11.488 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.089 -12.712 -9.279 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.022 -11.232 -9.179 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.263 -13.591 -9.194 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.959 -12.228 -10.049 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.470 -14.598 -11.167 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -12.854 -13.754 -11.832 1.00 0.00 H new ATOM 35 N PRO A 4 -8.239 -10.637 -11.724 1.00 0.00 N ATOM 36 CA PRO A 4 -6.782 -10.494 -11.796 1.00 0.00 C ATOM 37 C PRO A 4 -6.174 -10.321 -10.411 1.00 0.00 C ATOM 38 O PRO A 4 -4.974 -10.525 -10.208 1.00 0.00 O ATOM 39 CB PRO A 4 -6.573 -9.221 -12.634 1.00 0.00 C ATOM 40 CG PRO A 4 -7.922 -8.844 -13.155 1.00 0.00 C ATOM 41 CD PRO A 4 -8.923 -9.433 -12.206 1.00 0.00 C ATOM 0 HA PRO A 4 -6.304 -11.373 -12.228 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.151 -8.420 -12.027 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.876 -9.403 -13.452 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.029 -7.761 -13.209 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.070 -9.229 -14.164 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.161 -8.749 -11.392 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.862 -9.673 -12.705 1.00 0.00 H new ATOM 49 N LEU A 5 -7.017 -9.943 -9.464 1.00 0.00 N ATOM 50 CA LEU A 5 -6.599 -9.761 -8.089 1.00 0.00 C ATOM 51 C LEU A 5 -6.953 -10.994 -7.266 1.00 0.00 C ATOM 52 O LEU A 5 -8.120 -11.365 -7.163 1.00 0.00 O ATOM 53 CB LEU A 5 -7.270 -8.520 -7.498 1.00 0.00 C ATOM 54 CG LEU A 5 -6.467 -7.814 -6.404 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.057 -7.505 -6.889 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.174 -6.541 -5.961 1.00 0.00 C ATOM 0 H LEU A 5 -8.006 -9.755 -9.629 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.518 -9.622 -8.063 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.462 -7.810 -8.303 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.238 -8.808 -7.089 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.394 -8.482 -5.546 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.502 -7.003 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.552 -8.434 -7.154 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.107 -6.857 -7.764 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.589 -6.052 -5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.280 -5.868 -6.812 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.161 -6.790 -5.571 1.00 0.00 H new ATOM 68 N PRO A 6 -5.940 -11.665 -6.708 1.00 0.00 N ATOM 69 CA PRO A 6 -6.133 -12.863 -5.886 1.00 0.00 C ATOM 70 C PRO A 6 -6.935 -12.585 -4.615 1.00 0.00 C ATOM 71 O PRO A 6 -6.875 -11.486 -4.053 1.00 0.00 O ATOM 72 CB PRO A 6 -4.705 -13.297 -5.533 1.00 0.00 C ATOM 73 CG PRO A 6 -3.838 -12.618 -6.537 1.00 0.00 C ATOM 74 CD PRO A 6 -4.521 -11.322 -6.850 1.00 0.00 C ATOM 0 HA PRO A 6 -6.704 -13.624 -6.418 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.441 -13.000 -4.518 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.597 -14.380 -5.586 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.838 -12.448 -6.139 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.725 -13.228 -7.433 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.224 -10.531 -6.161 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.287 -10.973 -7.856 1.00 0.00 H new ATOM 82 N PRO A 7 -7.697 -13.588 -4.152 1.00 0.00 N ATOM 83 CA PRO A 7 -8.525 -13.480 -2.948 1.00 0.00 C ATOM 84 C PRO A 7 -7.690 -13.210 -1.702 1.00 0.00 C ATOM 85 O PRO A 7 -6.896 -14.049 -1.267 1.00 0.00 O ATOM 86 CB PRO A 7 -9.212 -14.848 -2.856 1.00 0.00 C ATOM 87 CG PRO A 7 -9.112 -15.422 -4.226 1.00 0.00 C ATOM 88 CD PRO A 7 -7.814 -14.912 -4.775 1.00 0.00 C ATOM 0 HA PRO A 7 -9.227 -12.648 -3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.721 -15.488 -2.123 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.252 -14.747 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.126 -16.512 -4.198 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.952 -15.108 -4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.979 -15.560 -4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.832 -14.847 -5.863 1.00 0.00 H new ATOM 96 N GLY A 8 -7.872 -12.030 -1.138 1.00 0.00 N ATOM 97 CA GLY A 8 -7.080 -11.618 -0.004 1.00 0.00 C ATOM 98 C GLY A 8 -6.581 -10.203 -0.173 1.00 0.00 C ATOM 99 O GLY A 8 -6.255 -9.536 0.804 1.00 0.00 O ATOM 0 H GLY A 8 -8.561 -11.345 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.677 -11.690 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.233 -12.293 0.116 1.00 0.00 H new ATOM 103 N TRP A 9 -6.523 -9.749 -1.418 1.00 0.00 N ATOM 104 CA TRP A 9 -6.069 -8.401 -1.726 1.00 0.00 C ATOM 105 C TRP A 9 -7.234 -7.416 -1.689 1.00 0.00 C ATOM 106 O TRP A 9 -8.346 -7.743 -2.100 1.00 0.00 O ATOM 107 CB TRP A 9 -5.408 -8.374 -3.106 1.00 0.00 C ATOM 108 CG TRP A 9 -4.133 -9.153 -3.171 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.974 -10.438 -3.599 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.840 -8.694 -2.783 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.654 -10.806 -3.500 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.938 -9.751 -3.001 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.357 -7.491 -2.276 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.578 -9.638 -2.720 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.013 -7.379 -1.997 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.135 -8.448 -2.220 1.00 0.00 C ATOM 0 H TRP A 9 -6.787 -10.299 -2.235 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.340 -8.103 -0.972 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.106 -8.772 -3.842 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.207 -7.339 -3.384 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.769 -11.073 -3.962 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.270 -11.716 -3.756 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.025 -6.660 -2.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.100 -10.461 -2.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.629 -6.451 -1.599 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.914 -8.328 -1.992 1.00 0.00 H new ATOM 127 N GLU A 10 -6.975 -6.217 -1.182 1.00 0.00 N ATOM 128 CA GLU A 10 -7.992 -5.181 -1.113 1.00 0.00 C ATOM 129 C GLU A 10 -7.467 -3.873 -1.686 1.00 0.00 C ATOM 130 O GLU A 10 -6.417 -3.382 -1.269 1.00 0.00 O ATOM 131 CB GLU A 10 -8.427 -4.969 0.336 1.00 0.00 C ATOM 132 CG GLU A 10 -9.804 -5.518 0.649 1.00 0.00 C ATOM 133 CD GLU A 10 -10.026 -5.686 2.134 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.498 -4.862 2.912 1.00 0.00 O ATOM 135 OE2 GLU A 10 -10.720 -6.645 2.530 1.00 0.00 O ATOM 0 H GLU A 10 -6.066 -5.940 -0.812 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.849 -5.503 -1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.699 -5.441 0.996 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.413 -3.902 0.557 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.562 -4.848 0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.931 -6.480 0.153 1.00 0.00 H new ATOM 142 N GLU A 11 -8.195 -3.323 -2.648 1.00 0.00 N ATOM 143 CA GLU A 11 -7.840 -2.043 -3.249 1.00 0.00 C ATOM 144 C GLU A 11 -8.331 -0.900 -2.367 1.00 0.00 C ATOM 145 O GLU A 11 -9.537 -0.694 -2.216 1.00 0.00 O ATOM 146 CB GLU A 11 -8.448 -1.928 -4.647 1.00 0.00 C ATOM 147 CG GLU A 11 -7.716 -0.957 -5.557 1.00 0.00 C ATOM 148 CD GLU A 11 -8.342 -0.855 -6.933 1.00 0.00 C ATOM 149 OE1 GLU A 11 -8.934 -1.849 -7.405 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.241 0.220 -7.559 1.00 0.00 O ATOM 0 H GLU A 11 -9.040 -3.746 -3.031 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.755 -1.983 -3.335 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.454 -2.914 -5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.487 -1.613 -4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.705 0.030 -5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.678 -1.273 -5.658 1.00 0.00 H new ATOM 157 N LYS A 12 -7.395 -0.183 -1.766 1.00 0.00 N ATOM 158 CA LYS A 12 -7.719 0.931 -0.880 1.00 0.00 C ATOM 159 C LYS A 12 -6.865 2.140 -1.219 1.00 0.00 C ATOM 160 O LYS A 12 -5.724 1.995 -1.643 1.00 0.00 O ATOM 161 CB LYS A 12 -7.484 0.536 0.581 1.00 0.00 C ATOM 162 CG LYS A 12 -8.525 -0.419 1.133 1.00 0.00 C ATOM 163 CD LYS A 12 -7.947 -1.313 2.216 1.00 0.00 C ATOM 164 CE LYS A 12 -8.924 -1.522 3.361 1.00 0.00 C ATOM 165 NZ LYS A 12 -10.121 -2.299 2.944 1.00 0.00 N ATOM 0 H LYS A 12 -6.395 -0.352 -1.875 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.770 1.183 -1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.500 0.076 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.471 1.438 1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.362 0.149 1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.919 -1.035 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.681 -2.278 1.786 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.028 -0.870 2.600 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.420 -2.043 4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.239 -0.553 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.819 -2.301 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.541 -1.863 2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.842 -3.277 2.727 1.00 0.00 H new ATOM 179 N VAL A 13 -7.410 3.328 -1.033 1.00 0.00 N ATOM 180 CA VAL A 13 -6.638 4.543 -1.225 1.00 0.00 C ATOM 181 C VAL A 13 -6.081 5.007 0.119 1.00 0.00 C ATOM 182 O VAL A 13 -6.775 4.952 1.138 1.00 0.00 O ATOM 183 CB VAL A 13 -7.481 5.657 -1.897 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.178 7.021 -1.311 1.00 0.00 C ATOM 185 CG2 VAL A 13 -7.225 5.676 -3.392 1.00 0.00 C ATOM 0 H VAL A 13 -8.379 3.478 -0.751 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.810 4.326 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.531 5.434 -1.707 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.789 7.774 -1.808 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.404 7.017 -0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.123 7.254 -1.458 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.822 6.462 -3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.168 5.867 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.500 4.712 -3.821 1.00 0.00 H new ATOM 195 N ASP A 14 -4.822 5.428 0.120 1.00 0.00 N ATOM 196 CA ASP A 14 -4.144 5.842 1.346 1.00 0.00 C ATOM 197 C ASP A 14 -4.516 7.272 1.746 1.00 0.00 C ATOM 198 O ASP A 14 -5.450 7.863 1.203 1.00 0.00 O ATOM 199 CB ASP A 14 -2.624 5.720 1.172 1.00 0.00 C ATOM 200 CG ASP A 14 -1.995 6.971 0.580 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.352 7.346 -0.556 1.00 0.00 O ATOM 202 OD2 ASP A 14 -1.159 7.599 1.263 1.00 0.00 O ATOM 0 H ASP A 14 -4.246 5.492 -0.719 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.472 5.180 2.147 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.168 5.513 2.140 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.404 4.869 0.528 1.00 0.00 H new ATOM 207 N ASN A 15 -3.776 7.820 2.706 1.00 0.00 N ATOM 208 CA ASN A 15 -3.996 9.179 3.184 1.00 0.00 C ATOM 209 C ASN A 15 -3.764 10.207 2.069 1.00 0.00 C ATOM 210 O ASN A 15 -4.438 11.238 2.015 1.00 0.00 O ATOM 211 CB ASN A 15 -3.080 9.454 4.389 1.00 0.00 C ATOM 212 CG ASN A 15 -2.376 10.799 4.329 1.00 0.00 C ATOM 213 OD1 ASN A 15 -2.981 11.845 4.572 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.088 10.780 4.021 1.00 0.00 N ATOM 0 H ASN A 15 -3.009 7.335 3.172 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.035 9.276 3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.672 9.405 5.303 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.331 8.665 4.452 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.561 11.652 3.978 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.623 9.893 3.826 1.00 0.00 H new ATOM 221 N LEU A 16 -2.823 9.922 1.178 1.00 0.00 N ATOM 222 CA LEU A 16 -2.511 10.828 0.079 1.00 0.00 C ATOM 223 C LEU A 16 -3.531 10.694 -1.047 1.00 0.00 C ATOM 224 O LEU A 16 -4.097 11.687 -1.511 1.00 0.00 O ATOM 225 CB LEU A 16 -1.108 10.549 -0.469 1.00 0.00 C ATOM 226 CG LEU A 16 0.023 10.647 0.555 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.288 10.003 0.014 1.00 0.00 C ATOM 228 CD2 LEU A 16 0.278 12.097 0.926 1.00 0.00 C ATOM 0 H LEU A 16 -2.262 9.070 1.194 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.549 11.845 0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.097 9.549 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.905 11.251 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.277 10.110 1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.083 10.082 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.097 8.952 -0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.593 10.512 -0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.086 12.149 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.558 12.657 0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.627 12.527 1.355 1.00 0.00 H new ATOM 240 N GLY A 17 -3.767 9.466 -1.479 1.00 0.00 N ATOM 241 CA GLY A 17 -4.660 9.233 -2.590 1.00 0.00 C ATOM 242 C GLY A 17 -4.095 8.231 -3.571 1.00 0.00 C ATOM 243 O GLY A 17 -4.445 8.235 -4.753 1.00 0.00 O ATOM 0 H GLY A 17 -3.354 8.624 -1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.618 8.873 -2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.852 10.175 -3.104 1.00 0.00 H new ATOM 247 N ARG A 18 -3.203 7.380 -3.087 1.00 0.00 N ATOM 248 CA ARG A 18 -2.644 6.318 -3.902 1.00 0.00 C ATOM 249 C ARG A 18 -3.387 5.025 -3.617 1.00 0.00 C ATOM 250 O ARG A 18 -3.553 4.639 -2.456 1.00 0.00 O ATOM 251 CB ARG A 18 -1.147 6.136 -3.624 1.00 0.00 C ATOM 252 CG ARG A 18 -0.420 7.428 -3.291 1.00 0.00 C ATOM 253 CD ARG A 18 0.993 7.423 -3.847 1.00 0.00 C ATOM 254 NE ARG A 18 1.009 7.541 -5.306 1.00 0.00 N ATOM 255 CZ ARG A 18 1.417 6.573 -6.129 1.00 0.00 C ATOM 256 NH1 ARG A 18 1.886 5.431 -5.640 1.00 0.00 N ATOM 257 NH2 ARG A 18 1.367 6.758 -7.442 1.00 0.00 N ATOM 0 H ARG A 18 -2.851 7.407 -2.130 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.759 6.587 -4.952 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.024 5.438 -2.796 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.678 5.682 -4.497 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.972 8.274 -3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.388 7.562 -2.210 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.557 8.247 -3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.495 6.502 -3.552 1.00 0.00 H new ATOM 0 HE ARG A 18 0.689 8.417 -5.719 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.936 5.290 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.197 4.694 -6.273 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.017 7.638 -7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.678 6.020 -8.073 1.00 0.00 H new ATOM 271 N THR A 19 -3.849 4.371 -4.664 1.00 0.00 N ATOM 272 CA THR A 19 -4.587 3.140 -4.519 1.00 0.00 C ATOM 273 C THR A 19 -3.637 1.967 -4.315 1.00 0.00 C ATOM 274 O THR A 19 -3.026 1.476 -5.269 1.00 0.00 O ATOM 275 CB THR A 19 -5.449 2.872 -5.760 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.287 3.944 -6.701 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.916 2.726 -5.389 1.00 0.00 C ATOM 0 H THR A 19 -3.723 4.677 -5.629 1.00 0.00 H new ATOM 0 HA THR A 19 -5.232 3.243 -3.647 1.00 0.00 H new ATOM 0 HB THR A 19 -5.120 1.936 -6.211 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.837 3.770 -7.493 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.502 2.537 -6.289 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.035 1.893 -4.697 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.265 3.644 -4.915 1.00 0.00 H new ATOM 285 N TYR A 20 -3.501 1.527 -3.079 1.00 0.00 N ATOM 286 CA TYR A 20 -2.651 0.396 -2.780 1.00 0.00 C ATOM 287 C TYR A 20 -3.487 -0.860 -2.620 1.00 0.00 C ATOM 288 O TYR A 20 -4.705 -0.797 -2.439 1.00 0.00 O ATOM 289 CB TYR A 20 -1.804 0.641 -1.526 1.00 0.00 C ATOM 290 CG TYR A 20 -2.596 0.746 -0.247 1.00 0.00 C ATOM 291 CD1 TYR A 20 -3.148 1.955 0.160 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.795 -0.367 0.551 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.865 2.049 1.334 1.00 0.00 C ATOM 294 CE2 TYR A 20 -3.512 -0.281 1.722 1.00 0.00 C ATOM 295 CZ TYR A 20 -4.051 0.926 2.108 1.00 0.00 C ATOM 296 OH TYR A 20 -4.761 1.016 3.284 1.00 0.00 O ATOM 0 H TYR A 20 -3.968 1.936 -2.269 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.966 0.263 -3.617 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.083 -0.170 -1.426 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.234 1.560 -1.662 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.013 2.834 -0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.381 -1.318 0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.278 2.997 1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.652 -1.158 2.337 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.802 0.134 3.710 1.00 0.00 H new ATOM 306 N TYR A 21 -2.821 -1.996 -2.692 1.00 0.00 N ATOM 307 CA TYR A 21 -3.482 -3.283 -2.614 1.00 0.00 C ATOM 308 C TYR A 21 -2.985 -3.986 -1.369 1.00 0.00 C ATOM 309 O TYR A 21 -1.825 -4.391 -1.304 1.00 0.00 O ATOM 310 CB TYR A 21 -3.190 -4.156 -3.850 1.00 0.00 C ATOM 311 CG TYR A 21 -3.642 -3.586 -5.191 1.00 0.00 C ATOM 312 CD1 TYR A 21 -3.993 -2.250 -5.347 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.716 -4.405 -6.309 1.00 0.00 C ATOM 314 CE1 TYR A 21 -4.399 -1.751 -6.569 1.00 0.00 C ATOM 315 CE2 TYR A 21 -4.120 -3.914 -7.534 1.00 0.00 C ATOM 316 CZ TYR A 21 -4.463 -2.587 -7.658 1.00 0.00 C ATOM 317 OH TYR A 21 -4.865 -2.098 -8.878 1.00 0.00 O ATOM 0 H TYR A 21 -1.809 -2.052 -2.806 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.560 -3.125 -2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.116 -4.337 -3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.670 -5.124 -3.708 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.947 -1.588 -4.495 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.452 -5.448 -6.219 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.665 -0.709 -6.668 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.167 -4.569 -8.392 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.853 -2.820 -9.540 1.00 0.00 H new ATOM 327 N VAL A 22 -3.839 -4.093 -0.375 1.00 0.00 N ATOM 328 CA VAL A 22 -3.442 -4.695 0.881 1.00 0.00 C ATOM 329 C VAL A 22 -3.977 -6.110 1.001 1.00 0.00 C ATOM 330 O VAL A 22 -5.187 -6.338 1.005 1.00 0.00 O ATOM 331 CB VAL A 22 -3.893 -3.849 2.094 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.376 -3.517 2.022 1.00 0.00 C ATOM 333 CG2 VAL A 22 -3.563 -4.553 3.405 1.00 0.00 C ATOM 0 H VAL A 22 -4.807 -3.774 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.353 -4.731 0.885 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.339 -2.911 2.060 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.658 -2.922 2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.578 -2.951 1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.955 -4.440 2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.891 -3.936 4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.075 -5.515 3.441 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.487 -4.712 3.472 1.00 0.00 H new ATOM 343 N ASN A 23 -3.067 -7.062 1.063 1.00 0.00 N ATOM 344 CA ASN A 23 -3.441 -8.439 1.313 1.00 0.00 C ATOM 345 C ASN A 23 -3.846 -8.584 2.778 1.00 0.00 C ATOM 346 O ASN A 23 -3.312 -7.890 3.631 1.00 0.00 O ATOM 347 CB ASN A 23 -2.283 -9.382 0.979 1.00 0.00 C ATOM 348 CG ASN A 23 -2.737 -10.818 0.789 1.00 0.00 C ATOM 349 OD1 ASN A 23 -3.011 -11.524 1.753 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.816 -11.262 -0.451 1.00 0.00 N ATOM 0 H ASN A 23 -2.066 -6.908 0.944 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.283 -8.708 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.789 -9.038 0.070 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.544 -9.341 1.779 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.113 -12.221 -0.631 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.580 -10.646 -1.229 1.00 0.00 H new ATOM 357 N HIS A 24 -4.817 -9.427 3.075 1.00 0.00 N ATOM 358 CA HIS A 24 -5.234 -9.617 4.463 1.00 0.00 C ATOM 359 C HIS A 24 -4.770 -10.957 5.014 1.00 0.00 C ATOM 360 O HIS A 24 -4.895 -11.225 6.207 1.00 0.00 O ATOM 361 CB HIS A 24 -6.747 -9.484 4.593 1.00 0.00 C ATOM 362 CG HIS A 24 -7.194 -8.065 4.732 1.00 0.00 C ATOM 363 ND1 HIS A 24 -8.035 -7.633 5.726 1.00 0.00 N ATOM 364 CD2 HIS A 24 -6.911 -6.976 3.982 1.00 0.00 C ATOM 365 CE1 HIS A 24 -8.260 -6.344 5.578 1.00 0.00 C ATOM 366 NE2 HIS A 24 -7.591 -5.914 4.524 1.00 0.00 N ATOM 0 H HIS A 24 -5.328 -9.985 2.391 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.760 -8.834 5.055 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.222 -9.926 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.084 -10.053 5.460 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.268 -6.947 3.115 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.888 -5.738 6.214 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.581 -4.956 4.173 1.00 0.00 H new ATOM 375 N ASN A 25 -4.231 -11.791 4.140 1.00 0.00 N ATOM 376 CA ASN A 25 -3.752 -13.111 4.535 1.00 0.00 C ATOM 377 C ASN A 25 -2.244 -13.089 4.776 1.00 0.00 C ATOM 378 O ASN A 25 -1.746 -13.734 5.697 1.00 0.00 O ATOM 379 CB ASN A 25 -4.160 -14.154 3.477 1.00 0.00 C ATOM 380 CG ASN A 25 -2.996 -14.858 2.794 1.00 0.00 C ATOM 381 OD1 ASN A 25 -2.382 -15.769 3.350 1.00 0.00 O ATOM 382 ND2 ASN A 25 -2.696 -14.442 1.573 1.00 0.00 N ATOM 0 H ASN A 25 -4.113 -11.579 3.149 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.217 -13.397 5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.792 -14.904 3.952 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.766 -13.662 2.716 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.932 -14.880 1.058 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.229 -13.684 1.147 1.00 0.00 H new ATOM 389 N ASN A 26 -1.524 -12.340 3.949 1.00 0.00 N ATOM 390 CA ASN A 26 -0.090 -12.130 4.149 1.00 0.00 C ATOM 391 C ASN A 26 0.189 -10.665 4.471 1.00 0.00 C ATOM 392 O ASN A 26 1.318 -10.281 4.775 1.00 0.00 O ATOM 393 CB ASN A 26 0.697 -12.559 2.908 1.00 0.00 C ATOM 394 CG ASN A 26 2.117 -12.990 3.239 1.00 0.00 C ATOM 395 OD1 ASN A 26 3.081 -12.485 2.665 1.00 0.00 O ATOM 396 ND2 ASN A 26 2.258 -13.930 4.159 1.00 0.00 N ATOM 0 H ASN A 26 -1.908 -11.866 3.131 1.00 0.00 H new ATOM 0 HA ASN A 26 0.234 -12.743 4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.176 -13.381 2.418 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.728 -11.733 2.198 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.189 -14.259 4.413 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.435 -14.326 4.614 1.00 0.00 H new ATOM 403 N ARG A 27 -0.875 -9.866 4.391 1.00 0.00 N ATOM 404 CA ARG A 27 -0.852 -8.431 4.692 1.00 0.00 C ATOM 405 C ARG A 27 0.352 -7.702 4.098 1.00 0.00 C ATOM 406 O ARG A 27 1.311 -7.365 4.799 1.00 0.00 O ATOM 407 CB ARG A 27 -0.953 -8.184 6.193 1.00 0.00 C ATOM 408 CG ARG A 27 -2.129 -8.897 6.838 1.00 0.00 C ATOM 409 CD ARG A 27 -2.208 -8.608 8.324 1.00 0.00 C ATOM 410 NE ARG A 27 -1.021 -9.077 9.027 1.00 0.00 N ATOM 411 CZ ARG A 27 -0.690 -8.706 10.258 1.00 0.00 C ATOM 412 NH1 ARG A 27 -1.468 -7.870 10.933 1.00 0.00 N ATOM 413 NH2 ARG A 27 0.424 -9.165 10.811 1.00 0.00 N ATOM 0 H ARG A 27 -1.796 -10.203 4.110 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.731 -8.008 4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.030 -8.512 6.672 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.042 -7.113 6.373 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.055 -8.583 6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.035 -9.971 6.680 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.324 -7.536 8.481 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.092 -9.089 8.742 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.406 -9.731 8.543 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.322 -7.511 10.506 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.212 -7.586 11.879 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.026 -9.803 10.291 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.679 -8.880 11.757 1.00 0.00 H new ATOM 427 N SER A 28 0.282 -7.465 2.798 1.00 0.00 N ATOM 428 CA SER A 28 1.266 -6.656 2.099 1.00 0.00 C ATOM 429 C SER A 28 0.602 -5.376 1.598 1.00 0.00 C ATOM 430 O SER A 28 -0.482 -5.429 1.019 1.00 0.00 O ATOM 431 CB SER A 28 1.853 -7.453 0.934 1.00 0.00 C ATOM 432 OG SER A 28 1.564 -8.837 1.070 1.00 0.00 O ATOM 0 H SER A 28 -0.459 -7.828 2.198 1.00 0.00 H new ATOM 0 HA SER A 28 2.077 -6.389 2.777 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.445 -7.083 -0.007 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.932 -7.305 0.894 1.00 0.00 H new ATOM 0 HG SER A 28 1.947 -9.327 0.313 1.00 0.00 H new ATOM 438 N THR A 29 1.233 -4.230 1.838 1.00 0.00 N ATOM 439 CA THR A 29 0.646 -2.942 1.478 1.00 0.00 C ATOM 440 C THR A 29 1.397 -2.287 0.318 1.00 0.00 C ATOM 441 O THR A 29 2.095 -1.288 0.497 1.00 0.00 O ATOM 442 CB THR A 29 0.652 -1.987 2.683 1.00 0.00 C ATOM 443 OG1 THR A 29 1.647 -2.407 3.633 1.00 0.00 O ATOM 444 CG2 THR A 29 -0.712 -1.951 3.353 1.00 0.00 C ATOM 0 H THR A 29 2.150 -4.166 2.280 1.00 0.00 H new ATOM 0 HA THR A 29 -0.381 -3.134 1.167 1.00 0.00 H new ATOM 0 HB THR A 29 0.888 -0.985 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.648 -1.794 4.398 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.682 -1.269 4.202 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.460 -1.608 2.638 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.974 -2.951 3.700 1.00 0.00 H new ATOM 452 N GLN A 30 1.249 -2.852 -0.868 1.00 0.00 N ATOM 453 CA GLN A 30 1.957 -2.352 -2.047 1.00 0.00 C ATOM 454 C GLN A 30 1.004 -1.620 -2.987 1.00 0.00 C ATOM 455 O GLN A 30 -0.154 -2.006 -3.123 1.00 0.00 O ATOM 456 CB GLN A 30 2.658 -3.499 -2.792 1.00 0.00 C ATOM 457 CG GLN A 30 1.848 -4.781 -2.852 1.00 0.00 C ATOM 458 CD GLN A 30 1.371 -5.106 -4.247 1.00 0.00 C ATOM 459 OE1 GLN A 30 0.364 -4.580 -4.708 1.00 0.00 O ATOM 460 NE2 GLN A 30 2.102 -5.967 -4.929 1.00 0.00 N ATOM 0 H GLN A 30 0.647 -3.656 -1.046 1.00 0.00 H new ATOM 0 HA GLN A 30 2.714 -1.646 -1.705 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.882 -3.175 -3.808 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.611 -3.706 -2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.454 -5.606 -2.479 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.987 -4.693 -2.190 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.932 -6.380 -4.504 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.837 -6.220 -5.881 1.00 0.00 H new ATOM 469 N TRP A 31 1.487 -0.568 -3.637 1.00 0.00 N ATOM 470 CA TRP A 31 0.678 0.150 -4.615 1.00 0.00 C ATOM 471 C TRP A 31 1.176 -0.115 -6.030 1.00 0.00 C ATOM 472 O TRP A 31 1.098 0.761 -6.889 1.00 0.00 O ATOM 473 CB TRP A 31 0.672 1.673 -4.379 1.00 0.00 C ATOM 474 CG TRP A 31 1.512 2.167 -3.238 1.00 0.00 C ATOM 475 CD1 TRP A 31 2.850 1.986 -3.067 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.075 2.965 -2.135 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.264 2.583 -1.906 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.195 3.199 -1.319 1.00 0.00 C ATOM 479 CE3 TRP A 31 -0.157 3.497 -1.753 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.119 3.937 -0.142 1.00 0.00 C ATOM 481 CZ3 TRP A 31 -0.229 4.233 -0.590 1.00 0.00 C ATOM 482 CH2 TRP A 31 0.900 4.448 0.203 1.00 0.00 C ATOM 0 H TRP A 31 2.427 -0.195 -3.506 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.339 -0.223 -4.493 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.011 2.163 -5.292 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.357 1.990 -4.210 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.493 1.449 -3.749 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.216 2.570 -1.539 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.037 3.335 -2.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 2.990 4.100 0.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.177 4.652 -0.286 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.808 5.030 1.108 1.00 0.00 H new ATOM 493 N HIS A 32 1.708 -1.306 -6.280 1.00 0.00 N ATOM 494 CA HIS A 32 2.159 -1.634 -7.633 1.00 0.00 C ATOM 495 C HIS A 32 1.458 -2.872 -8.163 1.00 0.00 C ATOM 496 O HIS A 32 1.692 -3.276 -9.299 1.00 0.00 O ATOM 497 CB HIS A 32 3.685 -1.810 -7.713 1.00 0.00 C ATOM 498 CG HIS A 32 4.282 -2.704 -6.670 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.147 -4.078 -6.675 1.00 0.00 N ATOM 500 CD2 HIS A 32 5.030 -2.408 -5.585 1.00 0.00 C ATOM 501 CE1 HIS A 32 4.787 -4.580 -5.634 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.330 -3.587 -4.961 1.00 0.00 N ATOM 0 H HIS A 32 1.837 -2.044 -5.588 1.00 0.00 H new ATOM 0 HA HIS A 32 1.892 -0.785 -8.263 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.937 -2.207 -8.696 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.152 -0.828 -7.637 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.635 -4.619 -7.371 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.335 -1.421 -5.269 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.854 -5.627 -5.378 1.00 0.00 H new ATOM 511 N ARG A 33 0.599 -3.463 -7.330 1.00 0.00 N ATOM 512 CA ARG A 33 -0.125 -4.689 -7.676 1.00 0.00 C ATOM 513 C ARG A 33 0.838 -5.867 -7.830 1.00 0.00 C ATOM 514 O ARG A 33 1.972 -5.705 -8.284 1.00 0.00 O ATOM 515 CB ARG A 33 -0.944 -4.504 -8.963 1.00 0.00 C ATOM 516 CG ARG A 33 -1.780 -5.720 -9.336 1.00 0.00 C ATOM 517 CD ARG A 33 -1.889 -5.883 -10.841 1.00 0.00 C ATOM 518 NE ARG A 33 -1.401 -7.188 -11.294 1.00 0.00 N ATOM 519 CZ ARG A 33 -1.610 -7.675 -12.518 1.00 0.00 C ATOM 520 NH1 ARG A 33 -2.324 -6.976 -13.396 1.00 0.00 N ATOM 521 NH2 ARG A 33 -1.117 -8.865 -12.856 1.00 0.00 N ATOM 0 H ARG A 33 0.386 -3.107 -6.398 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.813 -4.906 -6.859 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.603 -3.644 -8.843 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.266 -4.274 -9.785 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.334 -6.616 -8.904 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.777 -5.622 -8.907 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.929 -5.761 -11.143 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.320 -5.094 -11.332 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.870 -7.757 -10.635 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.710 -6.069 -13.133 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.485 -7.346 -14.333 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.579 -9.405 -12.179 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.278 -9.236 -13.792 1.00 0.00 H new ATOM 535 N PRO A 34 0.431 -7.064 -7.398 1.00 0.00 N ATOM 536 CA PRO A 34 1.185 -8.283 -7.679 1.00 0.00 C ATOM 537 C PRO A 34 1.258 -8.526 -9.183 1.00 0.00 C ATOM 538 O PRO A 34 0.322 -9.058 -9.787 1.00 0.00 O ATOM 539 CB PRO A 34 0.378 -9.385 -6.981 1.00 0.00 C ATOM 540 CG PRO A 34 -0.486 -8.675 -5.998 1.00 0.00 C ATOM 541 CD PRO A 34 -0.772 -7.329 -6.590 1.00 0.00 C ATOM 0 HA PRO A 34 2.216 -8.238 -7.328 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.221 -9.948 -7.697 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.035 -10.099 -6.484 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.409 -9.227 -5.821 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.017 -8.578 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.675 -7.340 -7.201 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.917 -6.571 -5.820 1.00 0.00 H new ATOM 549 N SER A 35 2.354 -8.103 -9.790 1.00 0.00 N ATOM 550 CA SER A 35 2.501 -8.190 -11.233 1.00 0.00 C ATOM 551 C SER A 35 3.738 -8.992 -11.614 1.00 0.00 C ATOM 552 O SER A 35 4.856 -8.473 -11.621 1.00 0.00 O ATOM 553 CB SER A 35 2.570 -6.786 -11.843 1.00 0.00 C ATOM 554 OG SER A 35 1.833 -5.851 -11.067 1.00 0.00 O ATOM 0 H SER A 35 3.155 -7.696 -9.306 1.00 0.00 H new ATOM 0 HA SER A 35 1.629 -8.708 -11.631 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.610 -6.467 -11.910 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.177 -6.809 -12.859 1.00 0.00 H new ATOM 0 HG SER A 35 2.151 -5.873 -10.140 1.00 0.00 H new ATOM 560 N LEU A 36 3.527 -10.260 -11.919 1.00 0.00 N ATOM 561 CA LEU A 36 4.596 -11.129 -12.373 1.00 0.00 C ATOM 562 C LEU A 36 4.360 -11.503 -13.830 1.00 0.00 C ATOM 563 O LEU A 36 4.417 -10.596 -14.685 1.00 0.00 O ATOM 564 CB LEU A 36 4.674 -12.386 -11.503 1.00 0.00 C ATOM 565 CG LEU A 36 6.082 -12.767 -11.043 1.00 0.00 C ATOM 566 CD1 LEU A 36 6.089 -13.105 -9.563 1.00 0.00 C ATOM 567 CD2 LEU A 36 6.607 -13.941 -11.855 1.00 0.00 C ATOM 568 OXT LEU A 36 4.077 -12.681 -14.111 1.00 0.00 O ATOM 0 H LEU A 36 2.615 -10.713 -11.859 1.00 0.00 H new ATOM 0 HA LEU A 36 5.546 -10.601 -12.288 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.048 -12.240 -10.623 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.251 -13.222 -12.060 1.00 0.00 H new ATOM 0 HG LEU A 36 6.737 -11.911 -11.204 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.100 -13.373 -9.256 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.753 -12.240 -8.991 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.419 -13.945 -9.378 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.610 -14.199 -11.515 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.947 -14.799 -11.723 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.641 -13.668 -12.910 1.00 0.00 H new TER 580 LEU A 36