USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -154:sc= 0.298 (180deg=0.0777) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.0744 (180deg=-0.426) USER MOD Single : A 10 ASN : amide:sc=-0.00433 K(o=-0.0043,f=-0.94) USER MOD Single : A 13 ASN : amide:sc= -0.0755 K(o=-0.075,f=-2!) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0348) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -3.94! C(o=-4.7!,f=-3.9!) USER MOD Single : A 30 LYS NZ :NH3+ -108:sc= 0.575 (180deg=-0.0121) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0067) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.123 -3.774 -2.046 1.00 0.00 N ATOM 2 CA ASP A 1 -10.093 -4.815 -1.936 1.00 0.00 C ATOM 3 C ASP A 1 -8.759 -4.140 -1.842 1.00 0.00 C ATOM 4 O ASP A 1 -8.603 -3.013 -2.306 1.00 0.00 O ATOM 5 CB ASP A 1 -10.115 -5.778 -3.137 1.00 0.00 C ATOM 6 CG ASP A 1 -9.713 -5.127 -4.428 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.364 -4.150 -4.840 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.727 -5.566 -5.051 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.026 -4.139 -1.680 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.836 -2.942 -1.492 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.238 -3.503 -3.044 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.289 -5.414 -1.047 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.445 -6.614 -2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.118 -6.192 -3.244 1.00 0.00 H new ATOM 15 N CYS A 2 -7.811 -4.810 -1.251 1.00 0.00 N ATOM 16 CA CYS A 2 -6.498 -4.255 -1.003 1.00 0.00 C ATOM 17 C CYS A 2 -5.731 -3.937 -2.292 1.00 0.00 C ATOM 18 O CYS A 2 -5.924 -4.591 -3.327 1.00 0.00 O ATOM 19 CB CYS A 2 -5.724 -5.220 -0.142 1.00 0.00 C ATOM 20 SG CYS A 2 -5.676 -6.923 -0.802 1.00 0.00 S ATOM 0 H CYS A 2 -7.923 -5.769 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.622 -3.302 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.703 -4.855 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.166 -5.239 0.854 1.00 0.00 H new ATOM 25 N LEU A 3 -4.880 -2.935 -2.220 1.00 0.00 N ATOM 26 CA LEU A 3 -4.071 -2.498 -3.344 1.00 0.00 C ATOM 27 C LEU A 3 -3.028 -3.559 -3.644 1.00 0.00 C ATOM 28 O LEU A 3 -2.482 -4.191 -2.718 1.00 0.00 O ATOM 29 CB LEU A 3 -3.379 -1.183 -3.006 1.00 0.00 C ATOM 30 CG LEU A 3 -4.287 -0.028 -2.598 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.457 1.140 -2.119 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.165 0.400 -3.756 1.00 0.00 C ATOM 0 H LEU A 3 -4.727 -2.393 -1.370 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.709 -2.348 -4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.673 -1.366 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.796 -0.870 -3.872 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.930 -0.367 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.115 1.960 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.860 0.834 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.797 1.470 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.804 1.225 -3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.539 0.722 -4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.785 -0.439 -4.072 1.00 0.00 H new ATOM 44 N LYS A 4 -2.752 -3.744 -4.905 1.00 0.00 N ATOM 45 CA LYS A 4 -1.858 -4.791 -5.362 1.00 0.00 C ATOM 46 C LYS A 4 -0.433 -4.266 -5.525 1.00 0.00 C ATOM 47 O LYS A 4 -0.151 -3.088 -5.264 1.00 0.00 O ATOM 48 CB LYS A 4 -2.358 -5.342 -6.689 1.00 0.00 C ATOM 49 CG LYS A 4 -3.793 -5.823 -6.654 1.00 0.00 C ATOM 50 CD LYS A 4 -4.232 -6.257 -8.025 1.00 0.00 C ATOM 51 CE LYS A 4 -5.711 -6.553 -8.075 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.144 -6.935 -9.431 1.00 0.00 N ATOM 0 H LYS A 4 -3.140 -3.173 -5.656 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.845 -5.584 -4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.263 -4.568 -7.451 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.716 -6.169 -6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.888 -6.653 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.442 -5.026 -6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.994 -5.476 -8.747 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.674 -7.145 -8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.945 -7.358 -7.378 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.269 -5.676 -7.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.165 -7.131 -9.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.943 -6.157 -10.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.629 -7.787 -9.733 1.00 0.00 H new ATOM 66 N PHE A 5 0.457 -5.148 -5.937 1.00 0.00 N ATOM 67 CA PHE A 5 1.852 -4.829 -6.120 1.00 0.00 C ATOM 68 C PHE A 5 2.031 -3.833 -7.250 1.00 0.00 C ATOM 69 O PHE A 5 1.710 -4.119 -8.419 1.00 0.00 O ATOM 70 CB PHE A 5 2.669 -6.105 -6.389 1.00 0.00 C ATOM 71 CG PHE A 5 4.151 -5.873 -6.513 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.936 -5.798 -5.385 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.754 -5.732 -7.755 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.294 -5.587 -5.481 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.114 -5.519 -7.859 1.00 0.00 C ATOM 76 CZ PHE A 5 6.885 -5.447 -6.718 1.00 0.00 C ATOM 0 H PHE A 5 0.225 -6.117 -6.156 1.00 0.00 H new ATOM 0 HA PHE A 5 2.221 -4.373 -5.201 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.490 -6.815 -5.581 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.307 -6.568 -7.307 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.481 -5.906 -4.411 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.153 -5.790 -8.650 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.896 -5.531 -4.586 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.573 -5.409 -8.831 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.950 -5.281 -6.794 1.00 0.00 H new ATOM 86 N GLY A 6 2.525 -2.675 -6.901 1.00 0.00 N ATOM 87 CA GLY A 6 2.761 -1.650 -7.878 1.00 0.00 C ATOM 88 C GLY A 6 1.589 -0.719 -8.000 1.00 0.00 C ATOM 89 O GLY A 6 1.418 -0.042 -9.017 1.00 0.00 O ATOM 0 H GLY A 6 2.772 -2.419 -5.945 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.650 -1.082 -7.602 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.963 -2.109 -8.846 1.00 0.00 H new ATOM 93 N TRP A 7 0.749 -0.724 -7.000 1.00 0.00 N ATOM 94 CA TRP A 7 -0.358 0.183 -6.952 1.00 0.00 C ATOM 95 C TRP A 7 -0.003 1.339 -6.080 1.00 0.00 C ATOM 96 O TRP A 7 0.756 1.185 -5.123 1.00 0.00 O ATOM 97 CB TRP A 7 -1.627 -0.499 -6.462 1.00 0.00 C ATOM 98 CG TRP A 7 -2.261 -1.385 -7.486 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.633 -2.162 -8.408 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.653 -1.587 -7.677 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.553 -2.827 -9.163 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.804 -2.492 -8.737 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.784 -1.088 -7.056 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.048 -2.908 -9.186 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.013 -1.494 -7.493 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.142 -2.400 -8.552 1.00 0.00 C ATOM 0 H TRP A 7 0.815 -1.355 -6.201 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.563 0.537 -7.962 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.394 -1.090 -5.576 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.345 0.262 -6.157 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.562 -2.241 -8.525 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.340 -3.472 -9.924 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.697 -0.388 -6.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.146 -3.606 -10.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.901 -1.109 -7.013 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.128 -2.702 -8.873 1.00 0.00 H new ATOM 117 N LYS A 8 -0.514 2.474 -6.412 1.00 0.00 N ATOM 118 CA LYS A 8 -0.224 3.680 -5.704 1.00 0.00 C ATOM 119 C LYS A 8 -0.995 3.666 -4.397 1.00 0.00 C ATOM 120 O LYS A 8 -2.182 3.337 -4.376 1.00 0.00 O ATOM 121 CB LYS A 8 -0.648 4.855 -6.565 1.00 0.00 C ATOM 122 CG LYS A 8 -0.074 6.195 -6.175 1.00 0.00 C ATOM 123 CD LYS A 8 1.433 6.211 -6.365 1.00 0.00 C ATOM 124 CE LYS A 8 2.003 7.595 -6.160 1.00 0.00 C ATOM 125 NZ LYS A 8 1.487 8.555 -7.152 1.00 0.00 N ATOM 0 H LYS A 8 -1.156 2.596 -7.195 1.00 0.00 H new ATOM 0 HA LYS A 8 0.841 3.765 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.365 4.646 -7.597 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.735 4.926 -6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.530 6.980 -6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.316 6.411 -5.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.897 5.518 -5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.678 5.860 -7.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.758 7.943 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.090 7.553 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.106 9.390 -7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.465 8.107 -8.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.525 8.847 -6.885 1.00 0.00 H new ATOM 139 N CYS A 9 -0.339 3.989 -3.336 1.00 0.00 N ATOM 140 CA CYS A 9 -0.963 3.952 -2.040 1.00 0.00 C ATOM 141 C CYS A 9 -1.149 5.352 -1.500 1.00 0.00 C ATOM 142 O CYS A 9 -0.614 6.329 -2.056 1.00 0.00 O ATOM 143 CB CYS A 9 -0.138 3.089 -1.061 1.00 0.00 C ATOM 144 SG CYS A 9 1.604 3.616 -0.861 1.00 0.00 S ATOM 0 H CYS A 9 0.637 4.285 -3.331 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.947 3.495 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.623 3.106 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.154 2.055 -1.407 1.00 0.00 H new ATOM 149 N ASN A 10 -1.936 5.467 -0.473 1.00 0.00 N ATOM 150 CA ASN A 10 -2.111 6.718 0.207 1.00 0.00 C ATOM 151 C ASN A 10 -0.950 6.869 1.133 1.00 0.00 C ATOM 152 O ASN A 10 -0.735 6.012 1.975 1.00 0.00 O ATOM 153 CB ASN A 10 -3.431 6.777 0.986 1.00 0.00 C ATOM 154 CG ASN A 10 -4.635 6.690 0.080 1.00 0.00 C ATOM 155 OD1 ASN A 10 -4.593 7.111 -1.067 1.00 0.00 O ATOM 156 ND2 ASN A 10 -5.710 6.149 0.572 1.00 0.00 N ATOM 0 H ASN A 10 -2.476 4.696 -0.081 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.154 7.530 -0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.462 5.960 1.707 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.473 7.706 1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.549 6.067 -0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.715 5.807 1.533 1.00 0.00 H new ATOM 163 N PRO A 11 -0.176 7.946 0.972 1.00 0.00 N ATOM 164 CA PRO A 11 1.074 8.172 1.698 1.00 0.00 C ATOM 165 C PRO A 11 1.023 7.875 3.197 1.00 0.00 C ATOM 166 O PRO A 11 1.977 7.309 3.753 1.00 0.00 O ATOM 167 CB PRO A 11 1.399 9.645 1.459 1.00 0.00 C ATOM 168 CG PRO A 11 0.326 10.190 0.583 1.00 0.00 C ATOM 169 CD PRO A 11 -0.461 9.041 0.044 1.00 0.00 C ATOM 0 HA PRO A 11 1.832 7.480 1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.440 10.189 2.403 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.375 9.753 0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.320 10.863 1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.758 10.771 -0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.527 9.268 0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.157 8.791 -0.972 1.00 0.00 H new ATOM 177 N ARG A 12 -0.068 8.235 3.835 1.00 0.00 N ATOM 178 CA ARG A 12 -0.209 8.036 5.266 1.00 0.00 C ATOM 179 C ARG A 12 -0.932 6.751 5.631 1.00 0.00 C ATOM 180 O ARG A 12 -0.688 6.179 6.691 1.00 0.00 O ATOM 181 CB ARG A 12 -0.932 9.211 5.888 1.00 0.00 C ATOM 182 CG ARG A 12 -0.156 10.509 5.867 1.00 0.00 C ATOM 183 CD ARG A 12 1.121 10.394 6.674 1.00 0.00 C ATOM 184 NE ARG A 12 1.909 11.615 6.651 1.00 0.00 N ATOM 185 CZ ARG A 12 3.149 11.730 7.132 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.738 10.687 7.730 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.792 12.886 7.031 1.00 0.00 N ATOM 0 H ARG A 12 -0.875 8.669 3.387 1.00 0.00 H new ATOM 0 HA ARG A 12 0.804 7.956 5.661 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.876 9.359 5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.176 8.965 6.922 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.083 10.777 4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.773 11.312 6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.873 10.145 7.706 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.720 9.572 6.283 1.00 0.00 H new ATOM 0 HE ARG A 12 1.484 12.445 6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.239 9.802 7.819 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.686 10.778 8.097 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.339 13.684 6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.739 12.976 7.398 1.00 0.00 H new ATOM 201 N ASN A 13 -1.786 6.289 4.775 1.00 0.00 N ATOM 202 CA ASN A 13 -2.617 5.138 5.102 1.00 0.00 C ATOM 203 C ASN A 13 -2.483 4.011 4.092 1.00 0.00 C ATOM 204 O ASN A 13 -2.904 4.132 2.942 1.00 0.00 O ATOM 205 CB ASN A 13 -4.079 5.565 5.285 1.00 0.00 C ATOM 206 CG ASN A 13 -5.020 4.406 5.569 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.627 3.851 4.665 1.00 0.00 O ATOM 208 ND2 ASN A 13 -5.143 4.032 6.812 1.00 0.00 N ATOM 0 H ASN A 13 -1.938 6.678 3.844 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.255 4.736 6.049 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.140 6.281 6.105 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.413 6.082 4.385 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.760 3.256 7.052 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.623 4.516 7.544 1.00 0.00 H new ATOM 215 N ASP A 14 -1.882 2.932 4.544 1.00 0.00 N ATOM 216 CA ASP A 14 -1.653 1.717 3.751 1.00 0.00 C ATOM 217 C ASP A 14 -2.957 0.963 3.538 1.00 0.00 C ATOM 218 O ASP A 14 -3.692 0.709 4.490 1.00 0.00 O ATOM 219 CB ASP A 14 -0.671 0.792 4.502 1.00 0.00 C ATOM 220 CG ASP A 14 -0.319 -0.501 3.766 1.00 0.00 C ATOM 221 OD1 ASP A 14 -1.196 -1.378 3.583 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.848 -0.680 3.416 1.00 0.00 O ATOM 0 H ASP A 14 -1.525 2.861 5.497 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.242 2.009 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.248 1.344 4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.102 0.537 5.470 1.00 0.00 H new ATOM 227 N LYS A 15 -3.246 0.627 2.308 1.00 0.00 N ATOM 228 CA LYS A 15 -4.403 -0.193 1.976 1.00 0.00 C ATOM 229 C LYS A 15 -3.943 -1.333 1.080 1.00 0.00 C ATOM 230 O LYS A 15 -4.724 -1.906 0.322 1.00 0.00 O ATOM 231 CB LYS A 15 -5.493 0.631 1.255 1.00 0.00 C ATOM 232 CG LYS A 15 -6.130 1.761 2.080 1.00 0.00 C ATOM 233 CD LYS A 15 -6.844 1.260 3.350 1.00 0.00 C ATOM 234 CE LYS A 15 -7.991 0.297 3.055 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.044 0.899 2.206 1.00 0.00 N ATOM 0 H LYS A 15 -2.691 0.910 1.500 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.839 -0.579 2.898 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.058 1.064 0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.282 -0.048 0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.357 2.475 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.846 2.298 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.119 0.764 3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.230 2.116 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.596 -0.590 2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.433 -0.032 3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.835 0.231 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.385 1.778 2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.653 1.112 1.266 1.00 0.00 H new ATOM 249 N CYS A 16 -2.683 -1.686 1.205 1.00 0.00 N ATOM 250 CA CYS A 16 -2.080 -2.711 0.377 1.00 0.00 C ATOM 251 C CYS A 16 -2.449 -4.109 0.925 1.00 0.00 C ATOM 252 O CYS A 16 -2.885 -4.239 2.086 1.00 0.00 O ATOM 253 CB CYS A 16 -0.553 -2.522 0.350 1.00 0.00 C ATOM 254 SG CYS A 16 0.009 -0.802 0.003 1.00 0.00 S ATOM 0 H CYS A 16 -2.045 -1.271 1.884 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.459 -2.628 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.146 -2.835 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.133 -3.186 -0.406 1.00 0.00 H new ATOM 259 N CYS A 17 -2.341 -5.123 0.084 1.00 0.00 N ATOM 260 CA CYS A 17 -2.651 -6.515 0.464 1.00 0.00 C ATOM 261 C CYS A 17 -1.708 -7.089 1.534 1.00 0.00 C ATOM 262 O CYS A 17 -0.655 -6.518 1.829 1.00 0.00 O ATOM 263 CB CYS A 17 -2.678 -7.405 -0.778 1.00 0.00 C ATOM 264 SG CYS A 17 -4.001 -6.972 -1.955 1.00 0.00 S ATOM 0 H CYS A 17 -2.037 -5.018 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.639 -6.500 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.715 -7.337 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.803 -8.443 -0.469 1.00 0.00 H new ATOM 269 N SER A 18 -2.112 -8.207 2.118 1.00 0.00 N ATOM 270 CA SER A 18 -1.349 -8.887 3.147 1.00 0.00 C ATOM 271 C SER A 18 -0.013 -9.396 2.587 1.00 0.00 C ATOM 272 O SER A 18 0.017 -10.255 1.691 1.00 0.00 O ATOM 273 CB SER A 18 -2.185 -10.039 3.693 1.00 0.00 C ATOM 274 OG SER A 18 -3.459 -9.565 4.134 1.00 0.00 O ATOM 0 H SER A 18 -2.990 -8.671 1.886 1.00 0.00 H new ATOM 0 HA SER A 18 -1.119 -8.191 3.953 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.319 -10.797 2.921 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.661 -10.516 4.521 1.00 0.00 H new ATOM 0 HG SER A 18 -3.985 -10.316 4.480 1.00 0.00 H new ATOM 280 N GLY A 19 1.075 -8.851 3.098 1.00 0.00 N ATOM 281 CA GLY A 19 2.393 -9.215 2.621 1.00 0.00 C ATOM 282 C GLY A 19 2.951 -8.136 1.729 1.00 0.00 C ATOM 283 O GLY A 19 4.101 -8.197 1.266 1.00 0.00 O ATOM 0 H GLY A 19 1.071 -8.155 3.843 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.060 -9.376 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.340 -10.156 2.073 1.00 0.00 H new ATOM 287 N LEU A 20 2.146 -7.149 1.493 1.00 0.00 N ATOM 288 CA LEU A 20 2.493 -6.043 0.689 1.00 0.00 C ATOM 289 C LEU A 20 2.442 -4.815 1.585 1.00 0.00 C ATOM 290 O LEU A 20 1.708 -4.815 2.584 1.00 0.00 O ATOM 291 CB LEU A 20 1.466 -5.939 -0.413 1.00 0.00 C ATOM 292 CG LEU A 20 1.846 -5.121 -1.602 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.993 -5.773 -2.313 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.688 -5.001 -2.522 1.00 0.00 C ATOM 0 H LEU A 20 1.200 -7.099 1.872 1.00 0.00 H new ATOM 0 HA LEU A 20 3.484 -6.138 0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.228 -6.947 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.552 -5.522 0.010 1.00 0.00 H new ATOM 0 HG LEU A 20 2.144 -4.125 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.270 -5.175 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.845 -5.848 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.699 -6.771 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.972 -4.403 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.381 -5.994 -2.852 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.140 -4.518 -2.003 1.00 0.00 H new ATOM 306 N LYS A 21 3.199 -3.799 1.281 1.00 0.00 N ATOM 307 CA LYS A 21 3.233 -2.647 2.139 1.00 0.00 C ATOM 308 C LYS A 21 3.492 -1.379 1.343 1.00 0.00 C ATOM 309 O LYS A 21 4.270 -1.376 0.377 1.00 0.00 O ATOM 310 CB LYS A 21 4.343 -2.813 3.179 1.00 0.00 C ATOM 311 CG LYS A 21 4.234 -1.895 4.384 1.00 0.00 C ATOM 312 CD LYS A 21 3.033 -2.273 5.234 1.00 0.00 C ATOM 313 CE LYS A 21 2.898 -1.374 6.436 1.00 0.00 C ATOM 314 NZ LYS A 21 1.786 -1.795 7.316 1.00 0.00 N ATOM 0 H LYS A 21 3.795 -3.743 0.455 1.00 0.00 H new ATOM 0 HA LYS A 21 2.263 -2.563 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.343 -3.846 3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.304 -2.639 2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.144 -1.959 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.142 -0.860 4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.127 -2.214 4.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.130 -3.308 5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.830 -1.380 7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.732 -0.349 6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.726 -1.152 8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.892 -1.765 6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.957 -2.764 7.652 1.00 0.00 H new ATOM 328 N CYS A 22 2.843 -0.346 1.741 1.00 0.00 N ATOM 329 CA CYS A 22 3.038 0.974 1.213 1.00 0.00 C ATOM 330 C CYS A 22 4.350 1.491 1.785 1.00 0.00 C ATOM 331 O CYS A 22 4.527 1.540 3.024 1.00 0.00 O ATOM 332 CB CYS A 22 1.847 1.863 1.632 1.00 0.00 C ATOM 333 SG CYS A 22 1.938 3.621 1.139 1.00 0.00 S ATOM 0 H CYS A 22 2.132 -0.388 2.471 1.00 0.00 H new ATOM 0 HA CYS A 22 3.086 0.979 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.936 1.436 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.750 1.816 2.717 1.00 0.00 H new ATOM 338 N GLY A 23 5.283 1.819 0.909 1.00 0.00 N ATOM 339 CA GLY A 23 6.598 2.235 1.335 1.00 0.00 C ATOM 340 C GLY A 23 6.612 3.595 1.997 1.00 0.00 C ATOM 341 O GLY A 23 5.608 4.320 1.998 1.00 0.00 O ATOM 0 H GLY A 23 5.150 1.804 -0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.997 1.496 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.263 2.252 0.472 1.00 0.00 H new ATOM 345 N SER A 24 7.723 3.937 2.570 1.00 0.00 N ATOM 346 CA SER A 24 7.880 5.217 3.196 1.00 0.00 C ATOM 347 C SER A 24 8.543 6.200 2.233 1.00 0.00 C ATOM 348 O SER A 24 8.122 7.348 2.103 1.00 0.00 O ATOM 349 CB SER A 24 8.666 5.057 4.492 1.00 0.00 C ATOM 350 OG SER A 24 9.809 4.227 4.306 1.00 0.00 O ATOM 0 H SER A 24 8.548 3.339 2.618 1.00 0.00 H new ATOM 0 HA SER A 24 6.903 5.629 3.448 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.980 6.037 4.852 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.022 4.626 5.259 1.00 0.00 H new ATOM 0 HG SER A 24 10.294 4.144 5.153 1.00 0.00 H new ATOM 356 N ASN A 25 9.555 5.726 1.530 1.00 0.00 N ATOM 357 CA ASN A 25 10.268 6.531 0.535 1.00 0.00 C ATOM 358 C ASN A 25 9.712 6.273 -0.841 1.00 0.00 C ATOM 359 O ASN A 25 10.196 6.806 -1.840 1.00 0.00 O ATOM 360 CB ASN A 25 11.781 6.257 0.553 1.00 0.00 C ATOM 361 CG ASN A 25 12.487 6.859 1.753 1.00 0.00 C ATOM 362 OD1 ASN A 25 12.596 6.236 2.812 1.00 0.00 O ATOM 363 ND2 ASN A 25 12.988 8.055 1.596 1.00 0.00 N ATOM 0 H ASN A 25 9.911 4.775 1.627 1.00 0.00 H new ATOM 0 HA ASN A 25 10.119 7.579 0.795 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.948 5.180 0.545 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.226 6.655 -0.359 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.489 8.503 2.364 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.879 8.541 0.706 1.00 0.00 H new ATOM 370 N HIS A 26 8.690 5.464 -0.889 1.00 0.00 N ATOM 371 CA HIS A 26 8.009 5.121 -2.117 1.00 0.00 C ATOM 372 C HIS A 26 6.525 5.210 -1.861 1.00 0.00 C ATOM 373 O HIS A 26 6.041 4.662 -0.882 1.00 0.00 O ATOM 374 CB HIS A 26 8.384 3.700 -2.579 1.00 0.00 C ATOM 375 CG HIS A 26 9.825 3.521 -2.954 1.00 0.00 C ATOM 376 ND1 HIS A 26 10.351 3.860 -4.178 1.00 0.00 N ATOM 377 CD2 HIS A 26 10.848 3.032 -2.234 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.648 3.571 -4.166 1.00 0.00 C ATOM 379 NE2 HIS A 26 12.009 3.064 -3.002 1.00 0.00 N ATOM 0 H HIS A 26 8.296 5.014 -0.063 1.00 0.00 H new ATOM 0 HA HIS A 26 8.305 5.810 -2.908 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.141 2.998 -1.782 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.764 3.436 -3.436 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.781 2.671 -1.218 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.318 3.730 -4.998 1.00 0.00 H new ATOM 0 HE2 HIS A 26 12.942 2.760 -2.724 1.00 0.00 H new ATOM 387 N ASN A 27 5.798 5.888 -2.714 1.00 0.00 N ATOM 388 CA ASN A 27 4.366 6.086 -2.486 1.00 0.00 C ATOM 389 C ASN A 27 3.531 4.997 -3.185 1.00 0.00 C ATOM 390 O ASN A 27 2.391 5.207 -3.603 1.00 0.00 O ATOM 391 CB ASN A 27 3.930 7.515 -2.908 1.00 0.00 C ATOM 392 CG ASN A 27 2.490 7.858 -2.487 1.00 0.00 C ATOM 393 OD1 ASN A 27 2.051 7.321 -1.378 1.00 0.00 O flip ATOM 394 ND2 ASN A 27 1.790 8.625 -3.155 1.00 0.00 N flip ATOM 0 H ASN A 27 6.158 6.313 -3.568 1.00 0.00 H new ATOM 0 HA ASN A 27 4.177 5.991 -1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.613 8.241 -2.468 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.018 7.610 -3.990 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.156 9.030 -4.016 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.845 8.853 -2.846 1.00 0.00 H new ATOM 401 N TRP A 28 4.066 3.820 -3.245 1.00 0.00 N ATOM 402 CA TRP A 28 3.368 2.722 -3.849 1.00 0.00 C ATOM 403 C TRP A 28 3.503 1.440 -3.031 1.00 0.00 C ATOM 404 O TRP A 28 4.399 1.315 -2.174 1.00 0.00 O ATOM 405 CB TRP A 28 3.774 2.527 -5.326 1.00 0.00 C ATOM 406 CG TRP A 28 5.253 2.492 -5.588 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.218 1.958 -4.797 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.923 2.999 -6.743 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.437 2.097 -5.385 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.287 2.731 -6.578 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.503 3.652 -7.899 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.237 3.083 -7.518 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.450 4.010 -8.841 1.00 0.00 C ATOM 414 CH2 TRP A 28 7.805 3.721 -8.645 1.00 0.00 C ATOM 0 H TRP A 28 4.991 3.590 -2.881 1.00 0.00 H new ATOM 0 HA TRP A 28 2.308 2.976 -3.849 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.336 1.596 -5.686 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.337 3.333 -5.915 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.043 1.490 -3.839 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.322 1.776 -4.993 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.458 3.875 -8.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.283 2.861 -7.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.139 4.520 -9.741 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.523 4.008 -9.399 1.00 0.00 H new ATOM 425 N CYS A 29 2.609 0.524 -3.281 1.00 0.00 N ATOM 426 CA CYS A 29 2.569 -0.755 -2.616 1.00 0.00 C ATOM 427 C CYS A 29 3.616 -1.694 -3.185 1.00 0.00 C ATOM 428 O CYS A 29 3.500 -2.156 -4.333 1.00 0.00 O ATOM 429 CB CYS A 29 1.189 -1.394 -2.787 1.00 0.00 C ATOM 430 SG CYS A 29 -0.207 -0.511 -2.003 1.00 0.00 S ATOM 0 H CYS A 29 1.867 0.647 -3.970 1.00 0.00 H new ATOM 0 HA CYS A 29 2.774 -0.588 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.982 -1.485 -3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.226 -2.405 -2.382 1.00 0.00 H new ATOM 435 N LYS A 30 4.639 -1.949 -2.414 1.00 0.00 N ATOM 436 CA LYS A 30 5.671 -2.894 -2.777 1.00 0.00 C ATOM 437 C LYS A 30 5.768 -3.935 -1.682 1.00 0.00 C ATOM 438 O LYS A 30 5.002 -3.874 -0.727 1.00 0.00 O ATOM 439 CB LYS A 30 7.020 -2.204 -3.052 1.00 0.00 C ATOM 440 CG LYS A 30 7.007 -1.272 -4.264 1.00 0.00 C ATOM 441 CD LYS A 30 6.607 -2.008 -5.544 1.00 0.00 C ATOM 442 CE LYS A 30 6.561 -1.079 -6.747 1.00 0.00 C ATOM 443 NZ LYS A 30 7.889 -0.571 -7.124 1.00 0.00 N ATOM 0 H LYS A 30 4.784 -1.505 -1.507 1.00 0.00 H new ATOM 0 HA LYS A 30 5.405 -3.382 -3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.310 -1.633 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.783 -2.968 -3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.312 -0.452 -4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.995 -0.830 -4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.316 -2.813 -5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.630 -2.470 -5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.126 -1.609 -7.594 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.904 -0.238 -6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.960 0.436 -6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.622 -1.107 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.025 -0.682 -8.149 1.00 0.00 H new ATOM 457 N LEU A 31 6.669 -4.874 -1.803 1.00 0.00 N ATOM 458 CA LEU A 31 6.742 -5.990 -0.858 1.00 0.00 C ATOM 459 C LEU A 31 7.022 -5.567 0.571 1.00 0.00 C ATOM 460 O LEU A 31 7.768 -4.604 0.825 1.00 0.00 O ATOM 461 CB LEU A 31 7.765 -7.019 -1.309 1.00 0.00 C ATOM 462 CG LEU A 31 7.423 -7.776 -2.582 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.569 -8.666 -2.978 1.00 0.00 C ATOM 464 CD2 LEU A 31 6.157 -8.597 -2.390 1.00 0.00 C ATOM 0 H LEU A 31 7.370 -4.901 -2.544 1.00 0.00 H new ATOM 0 HA LEU A 31 5.748 -6.438 -0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.720 -6.515 -1.454 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.905 -7.742 -0.505 1.00 0.00 H new ATOM 0 HG LEU A 31 7.247 -7.054 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.313 -9.204 -3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.458 -8.059 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.767 -9.381 -2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.927 -9.132 -3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.307 -9.313 -1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.328 -7.935 -2.139 1.00 0.00 H new ATOM 476 N HIS A 32 6.384 -6.260 1.496 1.00 0.00 N ATOM 477 CA HIS A 32 6.610 -6.064 2.904 1.00 0.00 C ATOM 478 C HIS A 32 7.883 -6.805 3.267 1.00 0.00 C ATOM 479 O HIS A 32 7.890 -8.025 3.457 1.00 0.00 O ATOM 480 CB HIS A 32 5.414 -6.580 3.719 1.00 0.00 C ATOM 481 CG HIS A 32 5.514 -6.388 5.205 1.00 0.00 C ATOM 482 ND1 HIS A 32 5.715 -7.414 6.097 1.00 0.00 N ATOM 483 CD2 HIS A 32 5.400 -5.268 5.948 1.00 0.00 C ATOM 484 CE1 HIS A 32 5.718 -6.903 7.327 1.00 0.00 C ATOM 485 NE2 HIS A 32 5.529 -5.596 7.294 1.00 0.00 N ATOM 0 H HIS A 32 5.691 -6.978 1.283 1.00 0.00 H new ATOM 0 HA HIS A 32 6.716 -5.004 3.134 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.513 -6.080 3.365 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.289 -7.643 3.515 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.235 -4.274 5.560 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.856 -7.480 8.230 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.486 -4.960 8.090 1.00 0.00 H new ATOM 493 N LEU A 33 8.938 -6.078 3.274 1.00 0.00 N ATOM 494 CA LEU A 33 10.250 -6.585 3.520 1.00 0.00 C ATOM 495 C LEU A 33 11.015 -5.496 4.215 1.00 0.00 C ATOM 496 O LEU A 33 11.380 -4.502 3.553 1.00 0.00 O ATOM 497 CB LEU A 33 10.931 -6.988 2.190 1.00 0.00 C ATOM 498 CG LEU A 33 12.379 -7.499 2.269 1.00 0.00 C ATOM 499 CD1 LEU A 33 12.476 -8.766 3.097 1.00 0.00 C ATOM 500 CD2 LEU A 33 12.934 -7.731 0.874 1.00 0.00 C ATOM 501 OXT LEU A 33 11.208 -5.582 5.436 1.00 0.00 O ATOM 0 H LEU A 33 8.918 -5.073 3.103 1.00 0.00 H new ATOM 0 HA LEU A 33 10.216 -7.480 4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.324 -7.763 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 33 10.913 -6.124 1.526 1.00 0.00 H new ATOM 0 HG LEU A 33 12.977 -6.734 2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 33 13.513 -9.099 3.132 1.00 0.00 H new ATOM 0 HD12 LEU A 33 12.125 -8.567 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 33 11.860 -9.544 2.646 1.00 0.00 H new ATOM 0 HD21 LEU A 33 13.960 -8.093 0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 33 12.323 -8.472 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 33 12.918 -6.795 0.316 1.00 0.00 H new