USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=9 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 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0116) USER MOD Set 1.2: A 20 TYR OH : rot 30:sc= -1.16 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -3:sc= 0.844 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 85:sc= 0.136 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1.9 K(o=1.9,f=-14!) USER MOD Single : A 24 HIS : no HD1:sc= 0.756 K(o=0.76,f=-4.1!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 26 ASN : amide:sc= -0.119 X(o=-0.12,f=-0.4) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0859 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.328 F(o=-2.1!,f=-0.33) USER MOD Single : A 32 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.42) USER MOD Single : A 35 SER OG : rot -72:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.843 -12.711 -19.036 1.00 0.00 N ATOM 2 CA GLY A 1 -12.492 -12.053 -17.873 1.00 0.00 C ATOM 3 C GLY A 1 -11.980 -12.599 -16.556 1.00 0.00 C ATOM 4 O GLY A 1 -12.187 -13.774 -16.239 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.221 -12.309 -19.918 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.816 -12.553 -18.996 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.037 -13.732 -19.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.310 -10.979 -17.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.571 -12.196 -17.930 1.00 0.00 H new ATOM 10 N SER A 2 -11.303 -11.753 -15.793 1.00 0.00 N ATOM 11 CA SER A 2 -10.735 -12.145 -14.512 1.00 0.00 C ATOM 12 C SER A 2 -10.464 -10.903 -13.666 1.00 0.00 C ATOM 13 O SER A 2 -9.961 -9.901 -14.177 1.00 0.00 O ATOM 14 CB SER A 2 -9.430 -12.928 -14.718 1.00 0.00 C ATOM 15 OG SER A 2 -9.659 -14.152 -15.401 1.00 0.00 O ATOM 0 H SER A 2 -11.133 -10.779 -16.044 1.00 0.00 H new ATOM 0 HA SER A 2 -11.449 -12.787 -13.996 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.725 -12.320 -15.285 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.970 -13.130 -13.751 1.00 0.00 H new ATOM 0 HG SER A 2 -10.620 -14.264 -15.559 1.00 0.00 H new ATOM 21 N PRO A 3 -10.811 -10.945 -12.371 1.00 0.00 N ATOM 22 CA PRO A 3 -10.553 -9.831 -11.455 1.00 0.00 C ATOM 23 C PRO A 3 -9.063 -9.489 -11.383 1.00 0.00 C ATOM 24 O PRO A 3 -8.233 -10.355 -11.089 1.00 0.00 O ATOM 25 CB PRO A 3 -11.047 -10.348 -10.100 1.00 0.00 C ATOM 26 CG PRO A 3 -11.991 -11.454 -10.429 1.00 0.00 C ATOM 27 CD PRO A 3 -11.479 -12.069 -11.698 1.00 0.00 C ATOM 0 HA PRO A 3 -11.050 -8.916 -11.776 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.219 -10.705 -9.488 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.544 -9.560 -9.534 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.026 -12.189 -9.625 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.005 -11.076 -10.560 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.787 -12.887 -11.498 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -12.289 -12.477 -12.303 1.00 0.00 H new ATOM 35 N PRO A 4 -8.709 -8.222 -11.663 1.00 0.00 N ATOM 36 CA PRO A 4 -7.313 -7.761 -11.658 1.00 0.00 C ATOM 37 C PRO A 4 -6.674 -7.877 -10.275 1.00 0.00 C ATOM 38 O PRO A 4 -5.458 -8.021 -10.147 1.00 0.00 O ATOM 39 CB PRO A 4 -7.414 -6.291 -12.085 1.00 0.00 C ATOM 40 CG PRO A 4 -8.823 -5.899 -11.802 1.00 0.00 C ATOM 41 CD PRO A 4 -9.645 -7.138 -12.006 1.00 0.00 C ATOM 0 HA PRO A 4 -6.683 -8.361 -12.315 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.713 -5.670 -11.528 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.176 -6.171 -13.142 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.927 -5.525 -10.784 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.148 -5.101 -12.470 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.525 -7.148 -11.363 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.999 -7.222 -13.033 1.00 0.00 H new ATOM 49 N LEU A 5 -7.505 -7.813 -9.247 1.00 0.00 N ATOM 50 CA LEU A 5 -7.045 -7.975 -7.881 1.00 0.00 C ATOM 51 C LEU A 5 -7.469 -9.340 -7.358 1.00 0.00 C ATOM 52 O LEU A 5 -8.662 -9.649 -7.308 1.00 0.00 O ATOM 53 CB LEU A 5 -7.614 -6.863 -6.998 1.00 0.00 C ATOM 54 CG LEU A 5 -6.688 -6.379 -5.885 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.406 -5.805 -6.463 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.392 -5.353 -5.014 1.00 0.00 C ATOM 0 H LEU A 5 -8.508 -7.649 -9.336 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.957 -7.910 -7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.870 -6.013 -7.631 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.542 -7.217 -6.549 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.425 -7.234 -5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.761 -5.466 -5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.891 -6.573 -7.040 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.645 -4.963 -7.113 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.716 -5.020 -4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.688 -4.499 -5.624 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.278 -5.803 -4.566 1.00 0.00 H new ATOM 68 N PRO A 6 -6.500 -10.191 -6.996 1.00 0.00 N ATOM 69 CA PRO A 6 -6.781 -11.532 -6.474 1.00 0.00 C ATOM 70 C PRO A 6 -7.570 -11.487 -5.162 1.00 0.00 C ATOM 71 O PRO A 6 -7.391 -10.579 -4.347 1.00 0.00 O ATOM 72 CB PRO A 6 -5.388 -12.140 -6.253 1.00 0.00 C ATOM 73 CG PRO A 6 -4.465 -11.304 -7.072 1.00 0.00 C ATOM 74 CD PRO A 6 -5.056 -9.926 -7.074 1.00 0.00 C ATOM 0 HA PRO A 6 -7.400 -12.113 -7.158 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.110 -12.117 -5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.359 -13.183 -6.567 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.461 -11.298 -6.647 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.380 -11.694 -8.086 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.707 -9.335 -6.227 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.794 -9.375 -7.977 1.00 0.00 H new ATOM 82 N PRO A 7 -8.455 -12.473 -4.949 1.00 0.00 N ATOM 83 CA PRO A 7 -9.322 -12.541 -3.769 1.00 0.00 C ATOM 84 C PRO A 7 -8.518 -12.659 -2.480 1.00 0.00 C ATOM 85 O PRO A 7 -7.940 -13.706 -2.177 1.00 0.00 O ATOM 86 CB PRO A 7 -10.172 -13.796 -4.008 1.00 0.00 C ATOM 87 CG PRO A 7 -10.055 -14.059 -5.472 1.00 0.00 C ATOM 88 CD PRO A 7 -8.676 -13.605 -5.850 1.00 0.00 C ATOM 0 HA PRO A 7 -9.922 -11.639 -3.647 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.805 -14.640 -3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.210 -13.633 -3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.195 -15.117 -5.693 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.815 -13.513 -6.031 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.936 -14.391 -5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.620 -13.307 -6.897 1.00 0.00 H new ATOM 96 N GLY A 8 -8.494 -11.573 -1.730 1.00 0.00 N ATOM 97 CA GLY A 8 -7.657 -11.483 -0.551 1.00 0.00 C ATOM 98 C GLY A 8 -6.898 -10.181 -0.545 1.00 0.00 C ATOM 99 O GLY A 8 -6.364 -9.764 0.476 1.00 0.00 O ATOM 0 H GLY A 8 -9.048 -10.738 -1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.272 -11.557 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.958 -12.319 -0.528 1.00 0.00 H new ATOM 103 N TRP A 9 -6.850 -9.544 -1.705 1.00 0.00 N ATOM 104 CA TRP A 9 -6.264 -8.222 -1.838 1.00 0.00 C ATOM 105 C TRP A 9 -7.356 -7.165 -1.732 1.00 0.00 C ATOM 106 O TRP A 9 -8.467 -7.368 -2.217 1.00 0.00 O ATOM 107 CB TRP A 9 -5.541 -8.101 -3.177 1.00 0.00 C ATOM 108 CG TRP A 9 -4.302 -8.935 -3.257 1.00 0.00 C ATOM 109 CD1 TRP A 9 -4.214 -10.246 -3.626 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.972 -8.510 -2.956 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.903 -10.661 -3.568 1.00 0.00 N ATOM 112 CE2 TRP A 9 -2.122 -9.612 -3.160 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.418 -7.305 -2.532 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.744 -9.533 -2.953 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.057 -7.230 -2.328 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.231 -8.337 -2.538 1.00 0.00 C ATOM 0 H TRP A 9 -7.215 -9.928 -2.577 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.541 -8.068 -1.037 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.221 -8.395 -3.977 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.280 -7.057 -3.348 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -5.049 -10.865 -3.920 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.567 -11.598 -3.792 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.045 -6.442 -2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.105 -10.388 -3.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.621 -6.298 -2.000 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.832 -8.246 -2.369 1.00 0.00 H new ATOM 127 N GLU A 10 -7.050 -6.054 -1.083 1.00 0.00 N ATOM 128 CA GLU A 10 -8.023 -4.991 -0.898 1.00 0.00 C ATOM 129 C GLU A 10 -7.531 -3.686 -1.513 1.00 0.00 C ATOM 130 O GLU A 10 -6.467 -3.180 -1.148 1.00 0.00 O ATOM 131 CB GLU A 10 -8.291 -4.788 0.590 1.00 0.00 C ATOM 132 CG GLU A 10 -9.765 -4.705 0.949 1.00 0.00 C ATOM 133 CD GLU A 10 -9.987 -4.297 2.389 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.026 -4.352 3.182 1.00 0.00 O ATOM 135 OE2 GLU A 10 -11.124 -3.917 2.736 1.00 0.00 O ATOM 0 H GLU A 10 -6.134 -5.865 -0.675 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.946 -5.282 -1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.839 -5.610 1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.797 -3.873 0.916 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.256 -3.988 0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.234 -5.673 0.772 1.00 0.00 H new ATOM 142 N GLU A 11 -8.304 -3.153 -2.450 1.00 0.00 N ATOM 143 CA GLU A 11 -7.995 -1.867 -3.063 1.00 0.00 C ATOM 144 C GLU A 11 -8.365 -0.735 -2.110 1.00 0.00 C ATOM 145 O GLU A 11 -9.544 -0.445 -1.904 1.00 0.00 O ATOM 146 CB GLU A 11 -8.752 -1.710 -4.383 1.00 0.00 C ATOM 147 CG GLU A 11 -7.927 -1.076 -5.491 1.00 0.00 C ATOM 148 CD GLU A 11 -8.300 -1.593 -6.866 1.00 0.00 C ATOM 149 OE1 GLU A 11 -9.461 -2.002 -7.054 1.00 0.00 O ATOM 150 OE2 GLU A 11 -7.433 -1.593 -7.765 1.00 0.00 O ATOM 0 H GLU A 11 -9.153 -3.593 -2.804 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.925 -1.825 -3.269 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.095 -2.691 -4.713 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.641 -1.103 -4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.061 0.005 -5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.870 -1.271 -5.308 1.00 0.00 H new ATOM 157 N LYS A 12 -7.359 -0.113 -1.520 1.00 0.00 N ATOM 158 CA LYS A 12 -7.581 0.949 -0.547 1.00 0.00 C ATOM 159 C LYS A 12 -6.779 2.187 -0.910 1.00 0.00 C ATOM 160 O LYS A 12 -5.615 2.089 -1.286 1.00 0.00 O ATOM 161 CB LYS A 12 -7.171 0.490 0.854 1.00 0.00 C ATOM 162 CG LYS A 12 -7.848 -0.790 1.320 1.00 0.00 C ATOM 163 CD LYS A 12 -8.200 -0.746 2.804 1.00 0.00 C ATOM 164 CE LYS A 12 -7.096 -0.118 3.638 1.00 0.00 C ATOM 165 NZ LYS A 12 -7.540 1.138 4.303 1.00 0.00 N ATOM 0 H LYS A 12 -6.377 -0.324 -1.697 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.644 1.189 -0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.091 0.343 0.873 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.397 1.285 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.755 -0.953 0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.190 -1.638 1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.122 -0.181 2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.391 -1.758 3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.764 -0.830 4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.237 0.094 3.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.729 1.585 4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.927 1.790 3.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.274 0.918 5.006 1.00 0.00 H new ATOM 179 N VAL A 13 -7.397 3.347 -0.792 1.00 0.00 N ATOM 180 CA VAL A 13 -6.692 4.599 -0.997 1.00 0.00 C ATOM 181 C VAL A 13 -5.947 4.973 0.280 1.00 0.00 C ATOM 182 O VAL A 13 -6.485 4.840 1.382 1.00 0.00 O ATOM 183 CB VAL A 13 -7.657 5.737 -1.425 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.150 7.109 -0.995 1.00 0.00 C ATOM 185 CG2 VAL A 13 -7.866 5.711 -2.927 1.00 0.00 C ATOM 0 H VAL A 13 -8.384 3.449 -0.556 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.977 4.465 -1.809 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.608 5.563 -0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.856 7.875 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.052 7.137 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.179 7.298 -1.452 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.545 6.514 -3.214 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.909 5.848 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.295 4.752 -3.218 1.00 0.00 H new ATOM 195 N ASP A 14 -4.708 5.417 0.121 1.00 0.00 N ATOM 196 CA ASP A 14 -3.859 5.778 1.249 1.00 0.00 C ATOM 197 C ASP A 14 -4.476 6.905 2.067 1.00 0.00 C ATOM 198 O ASP A 14 -4.586 6.806 3.291 1.00 0.00 O ATOM 199 CB ASP A 14 -2.464 6.186 0.748 1.00 0.00 C ATOM 200 CG ASP A 14 -2.421 7.583 0.145 1.00 0.00 C ATOM 201 OD1 ASP A 14 -3.168 7.847 -0.833 1.00 0.00 O ATOM 202 OD2 ASP A 14 -1.658 8.427 0.653 1.00 0.00 O ATOM 0 H ASP A 14 -4.264 5.537 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.767 4.906 1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.759 6.135 1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.130 5.466 0.001 1.00 0.00 H new ATOM 207 N ASN A 15 -4.902 7.951 1.368 1.00 0.00 N ATOM 208 CA ASN A 15 -5.441 9.158 1.977 1.00 0.00 C ATOM 209 C ASN A 15 -5.650 10.207 0.897 1.00 0.00 C ATOM 210 O ASN A 15 -6.708 10.831 0.809 1.00 0.00 O ATOM 211 CB ASN A 15 -4.483 9.703 3.046 1.00 0.00 C ATOM 212 CG ASN A 15 -4.679 11.183 3.323 1.00 0.00 C ATOM 213 OD1 ASN A 15 -5.653 11.582 3.960 1.00 0.00 O ATOM 214 ND2 ASN A 15 -3.748 12.006 2.858 1.00 0.00 N ATOM 0 H ASN A 15 -4.882 7.983 0.349 1.00 0.00 H new ATOM 0 HA ASN A 15 -6.390 8.919 2.456 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.625 9.144 3.971 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.455 9.533 2.725 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.825 13.009 3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.955 11.635 2.334 1.00 0.00 H new ATOM 221 N LEU A 16 -4.638 10.371 0.057 1.00 0.00 N ATOM 222 CA LEU A 16 -4.661 11.401 -0.965 1.00 0.00 C ATOM 223 C LEU A 16 -5.056 10.823 -2.324 1.00 0.00 C ATOM 224 O LEU A 16 -5.890 11.399 -3.025 1.00 0.00 O ATOM 225 CB LEU A 16 -3.298 12.105 -1.030 1.00 0.00 C ATOM 226 CG LEU A 16 -2.638 12.169 -2.409 1.00 0.00 C ATOM 227 CD1 LEU A 16 -2.768 13.561 -3.003 1.00 0.00 C ATOM 228 CD2 LEU A 16 -1.178 11.769 -2.309 1.00 0.00 C ATOM 0 H LEU A 16 -3.791 9.802 0.065 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.418 12.139 -0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.420 13.123 -0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.617 11.597 -0.347 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.149 11.468 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.292 13.584 -3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.823 13.816 -3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.283 14.283 -2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.719 11.818 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.660 12.449 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.105 10.751 -1.925 1.00 0.00 H new ATOM 240 N GLY A 17 -4.487 9.676 -2.688 1.00 0.00 N ATOM 241 CA GLY A 17 -4.800 9.099 -3.983 1.00 0.00 C ATOM 242 C GLY A 17 -3.801 8.061 -4.462 1.00 0.00 C ATOM 243 O GLY A 17 -3.621 7.886 -5.666 1.00 0.00 O ATOM 0 H GLY A 17 -3.827 9.145 -2.121 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.788 8.640 -3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.856 9.900 -4.720 1.00 0.00 H new ATOM 247 N ARG A 18 -3.137 7.372 -3.545 1.00 0.00 N ATOM 248 CA ARG A 18 -2.315 6.235 -3.932 1.00 0.00 C ATOM 249 C ARG A 18 -3.042 4.963 -3.545 1.00 0.00 C ATOM 250 O ARG A 18 -2.911 4.469 -2.424 1.00 0.00 O ATOM 251 CB ARG A 18 -0.911 6.278 -3.307 1.00 0.00 C ATOM 252 CG ARG A 18 -0.555 7.617 -2.692 1.00 0.00 C ATOM 253 CD ARG A 18 0.764 7.550 -1.951 1.00 0.00 C ATOM 254 NE ARG A 18 1.285 8.879 -1.666 1.00 0.00 N ATOM 255 CZ ARG A 18 1.583 9.317 -0.441 1.00 0.00 C ATOM 256 NH1 ARG A 18 1.393 8.530 0.616 1.00 0.00 N ATOM 257 NH2 ARG A 18 2.053 10.544 -0.272 1.00 0.00 N ATOM 0 H ARG A 18 -3.150 7.575 -2.546 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.162 6.270 -5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.841 5.507 -2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.175 6.033 -4.073 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.497 8.375 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.344 7.926 -2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.631 7.003 -1.018 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.489 6.994 -2.546 1.00 0.00 H new ATOM 0 HE ARG A 18 1.431 9.514 -2.450 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.019 7.589 0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.622 8.868 1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.187 11.154 -1.078 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.281 10.878 0.664 1.00 0.00 H new ATOM 271 N THR A 19 -3.860 4.481 -4.468 1.00 0.00 N ATOM 272 CA THR A 19 -4.643 3.280 -4.259 1.00 0.00 C ATOM 273 C THR A 19 -3.743 2.063 -4.141 1.00 0.00 C ATOM 274 O THR A 19 -3.262 1.533 -5.144 1.00 0.00 O ATOM 275 CB THR A 19 -5.632 3.069 -5.416 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.635 4.225 -6.267 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.037 2.801 -4.892 1.00 0.00 C ATOM 0 H THR A 19 -3.997 4.914 -5.381 1.00 0.00 H new ATOM 0 HA THR A 19 -5.198 3.405 -3.329 1.00 0.00 H new ATOM 0 HB THR A 19 -5.313 2.198 -5.989 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.907 4.153 -6.919 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.717 2.655 -5.732 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.029 1.905 -4.272 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.372 3.651 -4.297 1.00 0.00 H new ATOM 285 N TYR A 20 -3.501 1.632 -2.920 1.00 0.00 N ATOM 286 CA TYR A 20 -2.681 0.467 -2.699 1.00 0.00 C ATOM 287 C TYR A 20 -3.548 -0.758 -2.523 1.00 0.00 C ATOM 288 O TYR A 20 -4.766 -0.665 -2.358 1.00 0.00 O ATOM 289 CB TYR A 20 -1.745 0.644 -1.498 1.00 0.00 C ATOM 290 CG TYR A 20 -2.455 0.789 -0.172 1.00 0.00 C ATOM 291 CD1 TYR A 20 -2.844 2.036 0.291 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.733 -0.321 0.615 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.492 2.174 1.501 1.00 0.00 C ATOM 294 CE2 TYR A 20 -3.385 -0.189 1.824 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.761 1.061 2.261 1.00 0.00 C ATOM 296 OH TYR A 20 -4.399 1.203 3.471 1.00 0.00 O ATOM 0 H TYR A 20 -3.860 2.071 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.053 0.334 -3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.074 -0.213 -1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.124 1.525 -1.663 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.637 2.913 -0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.435 -1.302 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.787 3.153 1.850 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.599 -1.061 2.424 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.989 1.985 3.440 1.00 0.00 H new ATOM 306 N TYR A 21 -2.909 -1.903 -2.551 1.00 0.00 N ATOM 307 CA TYR A 21 -3.602 -3.165 -2.492 1.00 0.00 C ATOM 308 C TYR A 21 -3.110 -3.934 -1.284 1.00 0.00 C ATOM 309 O TYR A 21 -2.003 -4.471 -1.283 1.00 0.00 O ATOM 310 CB TYR A 21 -3.372 -3.946 -3.794 1.00 0.00 C ATOM 311 CG TYR A 21 -3.433 -3.061 -5.025 1.00 0.00 C ATOM 312 CD1 TYR A 21 -4.598 -2.375 -5.343 1.00 0.00 C ATOM 313 CD2 TYR A 21 -2.326 -2.886 -5.848 1.00 0.00 C ATOM 314 CE1 TYR A 21 -4.660 -1.547 -6.446 1.00 0.00 C ATOM 315 CE2 TYR A 21 -2.383 -2.052 -6.950 1.00 0.00 C ATOM 316 CZ TYR A 21 -3.552 -1.387 -7.245 1.00 0.00 C ATOM 317 OH TYR A 21 -3.612 -0.555 -8.342 1.00 0.00 O ATOM 0 H TYR A 21 -1.894 -1.985 -2.615 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.676 -3.007 -2.390 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.400 -4.437 -3.752 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.122 -4.732 -3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.470 -2.491 -4.717 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.408 -3.409 -5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.576 -1.026 -6.681 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.513 -1.923 -7.577 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.745 -0.553 -8.799 1.00 0.00 H new ATOM 327 N VAL A 22 -3.916 -3.936 -0.238 1.00 0.00 N ATOM 328 CA VAL A 22 -3.532 -4.587 0.998 1.00 0.00 C ATOM 329 C VAL A 22 -4.006 -6.028 1.005 1.00 0.00 C ATOM 330 O VAL A 22 -5.204 -6.312 1.011 1.00 0.00 O ATOM 331 CB VAL A 22 -4.060 -3.838 2.246 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.519 -3.450 2.090 1.00 0.00 C ATOM 333 CG2 VAL A 22 -3.850 -4.662 3.513 1.00 0.00 C ATOM 0 H VAL A 22 -4.836 -3.496 -0.221 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.443 -4.567 1.048 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.482 -2.919 2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.854 -2.926 2.985 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.631 -2.797 1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.121 -4.348 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.230 -4.111 4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.383 -5.608 3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.786 -4.856 3.648 1.00 0.00 H new ATOM 343 N ASN A 23 -3.050 -6.932 0.967 1.00 0.00 N ATOM 344 CA ASN A 23 -3.332 -8.351 1.047 1.00 0.00 C ATOM 345 C ASN A 23 -3.827 -8.689 2.452 1.00 0.00 C ATOM 346 O ASN A 23 -3.396 -8.079 3.421 1.00 0.00 O ATOM 347 CB ASN A 23 -2.068 -9.140 0.702 1.00 0.00 C ATOM 348 CG ASN A 23 -2.284 -10.636 0.732 1.00 0.00 C ATOM 349 OD1 ASN A 23 -1.994 -11.284 1.730 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.793 -11.191 -0.359 1.00 0.00 N ATOM 0 H ASN A 23 -2.059 -6.706 0.880 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.110 -8.621 0.333 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.722 -8.847 -0.289 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.278 -8.877 1.406 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.958 -12.197 -0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.020 -10.612 -1.167 1.00 0.00 H new ATOM 357 N HIS A 24 -4.762 -9.615 2.567 1.00 0.00 N ATOM 358 CA HIS A 24 -5.309 -9.977 3.871 1.00 0.00 C ATOM 359 C HIS A 24 -4.797 -11.332 4.338 1.00 0.00 C ATOM 360 O HIS A 24 -5.224 -11.843 5.371 1.00 0.00 O ATOM 361 CB HIS A 24 -6.838 -9.978 3.832 1.00 0.00 C ATOM 362 CG HIS A 24 -7.433 -8.631 4.095 1.00 0.00 C ATOM 363 ND1 HIS A 24 -8.541 -8.440 4.884 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.068 -7.405 3.658 1.00 0.00 C ATOM 365 CE1 HIS A 24 -8.836 -7.155 4.919 1.00 0.00 C ATOM 366 NE2 HIS A 24 -7.959 -6.499 4.183 1.00 0.00 N ATOM 0 H HIS A 24 -5.159 -10.130 1.781 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.972 -9.226 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.170 -10.331 2.856 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.214 -10.685 4.571 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.230 -7.179 3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.659 -6.713 5.460 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.945 -5.491 4.030 1.00 0.00 H new ATOM 375 N ASN A 25 -3.888 -11.910 3.569 1.00 0.00 N ATOM 376 CA ASN A 25 -3.322 -13.210 3.901 1.00 0.00 C ATOM 377 C ASN A 25 -2.031 -13.004 4.687 1.00 0.00 C ATOM 378 O ASN A 25 -1.945 -13.334 5.870 1.00 0.00 O ATOM 379 CB ASN A 25 -3.042 -13.999 2.620 1.00 0.00 C ATOM 380 CG ASN A 25 -3.863 -15.269 2.518 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.821 -16.135 3.395 1.00 0.00 O ATOM 382 ND2 ASN A 25 -4.619 -15.385 1.436 1.00 0.00 N ATOM 0 H ASN A 25 -3.525 -11.499 2.709 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.029 -13.775 4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.251 -13.367 1.757 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.983 -14.253 2.580 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.197 -16.215 1.304 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.623 -14.644 0.735 1.00 0.00 H new ATOM 389 N ASN A 26 -1.037 -12.429 4.023 1.00 0.00 N ATOM 390 CA ASN A 26 0.219 -12.070 4.672 1.00 0.00 C ATOM 391 C ASN A 26 0.225 -10.587 5.005 1.00 0.00 C ATOM 392 O ASN A 26 1.084 -10.104 5.743 1.00 0.00 O ATOM 393 CB ASN A 26 1.406 -12.407 3.771 1.00 0.00 C ATOM 394 CG ASN A 26 2.335 -13.424 4.401 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.586 -13.391 5.605 1.00 0.00 O ATOM 396 ND2 ASN A 26 2.852 -14.336 3.593 1.00 0.00 N ATOM 0 H ASN A 26 -1.076 -12.200 3.030 1.00 0.00 H new ATOM 0 HA ASN A 26 0.310 -12.645 5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.039 -12.793 2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.963 -11.496 3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.484 -15.046 3.963 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.619 -14.329 2.600 1.00 0.00 H new ATOM 403 N ARG A 27 -0.741 -9.876 4.430 1.00 0.00 N ATOM 404 CA ARG A 27 -0.974 -8.459 4.706 1.00 0.00 C ATOM 405 C ARG A 27 0.150 -7.567 4.187 1.00 0.00 C ATOM 406 O ARG A 27 0.647 -6.687 4.896 1.00 0.00 O ATOM 407 CB ARG A 27 -1.232 -8.217 6.192 1.00 0.00 C ATOM 408 CG ARG A 27 -2.600 -8.694 6.636 1.00 0.00 C ATOM 409 CD ARG A 27 -2.620 -9.023 8.115 1.00 0.00 C ATOM 410 NE ARG A 27 -3.266 -10.305 8.381 1.00 0.00 N ATOM 411 CZ ARG A 27 -4.442 -10.429 8.992 1.00 0.00 C ATOM 412 NH1 ARG A 27 -5.094 -9.354 9.413 1.00 0.00 N ATOM 413 NH2 ARG A 27 -4.968 -11.631 9.187 1.00 0.00 N ATOM 0 H ARG A 27 -1.392 -10.271 3.751 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.873 -8.179 4.157 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.467 -8.728 6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.137 -7.152 6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.342 -7.924 6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.883 -9.576 6.062 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.599 -9.046 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.144 -8.234 8.655 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.788 -11.155 8.081 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.695 -8.426 9.269 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.995 -9.455 9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.471 -12.463 8.868 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.869 -11.723 9.655 1.00 0.00 H new ATOM 427 N SER A 28 0.540 -7.805 2.945 1.00 0.00 N ATOM 428 CA SER A 28 1.434 -6.911 2.233 1.00 0.00 C ATOM 429 C SER A 28 0.644 -5.690 1.754 1.00 0.00 C ATOM 430 O SER A 28 -0.456 -5.831 1.217 1.00 0.00 O ATOM 431 CB SER A 28 2.056 -7.653 1.050 1.00 0.00 C ATOM 432 OG SER A 28 1.807 -9.050 1.151 1.00 0.00 O ATOM 0 H SER A 28 0.247 -8.620 2.406 1.00 0.00 H new ATOM 0 HA SER A 28 2.235 -6.575 2.891 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.644 -7.271 0.116 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.130 -7.470 1.023 1.00 0.00 H new ATOM 0 HG SER A 28 2.210 -9.510 0.385 1.00 0.00 H new ATOM 438 N THR A 29 1.192 -4.503 1.960 1.00 0.00 N ATOM 439 CA THR A 29 0.493 -3.271 1.621 1.00 0.00 C ATOM 440 C THR A 29 1.230 -2.512 0.519 1.00 0.00 C ATOM 441 O THR A 29 1.878 -1.492 0.768 1.00 0.00 O ATOM 442 CB THR A 29 0.352 -2.370 2.861 1.00 0.00 C ATOM 443 OG1 THR A 29 1.136 -2.901 3.937 1.00 0.00 O ATOM 444 CG2 THR A 29 -1.095 -2.273 3.305 1.00 0.00 C ATOM 0 H THR A 29 2.120 -4.365 2.361 1.00 0.00 H new ATOM 0 HA THR A 29 -0.499 -3.540 1.260 1.00 0.00 H new ATOM 0 HB THR A 29 0.705 -1.373 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.045 -2.324 4.724 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.164 -1.630 4.183 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.696 -1.852 2.499 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.467 -3.267 3.553 1.00 0.00 H new ATOM 452 N GLN A 30 1.128 -3.017 -0.700 1.00 0.00 N ATOM 453 CA GLN A 30 1.871 -2.457 -1.820 1.00 0.00 C ATOM 454 C GLN A 30 0.957 -1.661 -2.745 1.00 0.00 C ATOM 455 O GLN A 30 -0.187 -2.051 -2.969 1.00 0.00 O ATOM 456 CB GLN A 30 2.584 -3.570 -2.601 1.00 0.00 C ATOM 457 CG GLN A 30 1.711 -4.767 -2.953 1.00 0.00 C ATOM 458 CD GLN A 30 2.491 -5.879 -3.590 1.00 0.00 C ATOM 459 OE1 GLN A 30 2.066 -6.276 -4.762 1.00 0.00 O flip ATOM 460 NE2 GLN A 30 3.469 -6.371 -3.037 1.00 0.00 N flip ATOM 0 H GLN A 30 0.538 -3.814 -0.940 1.00 0.00 H new ATOM 0 HA GLN A 30 2.620 -1.775 -1.418 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.985 -3.148 -3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.434 -3.919 -2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.227 -5.138 -2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.919 -4.448 -3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.764 -6.029 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.988 -7.122 -3.492 1.00 0.00 H new ATOM 469 N TRP A 31 1.454 -0.544 -3.281 1.00 0.00 N ATOM 470 CA TRP A 31 0.679 0.225 -4.250 1.00 0.00 C ATOM 471 C TRP A 31 1.000 -0.218 -5.673 1.00 0.00 C ATOM 472 O TRP A 31 0.621 0.439 -6.638 1.00 0.00 O ATOM 473 CB TRP A 31 0.874 1.749 -4.116 1.00 0.00 C ATOM 474 CG TRP A 31 1.769 2.198 -2.997 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.106 1.995 -2.892 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.392 2.970 -1.848 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.585 2.559 -1.737 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.552 3.167 -1.079 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.183 3.505 -1.394 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.540 3.876 0.118 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.173 4.210 -0.205 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.342 4.389 0.539 1.00 0.00 C ATOM 0 H TRP A 31 2.373 -0.159 -3.064 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.368 0.019 -4.030 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.279 2.128 -5.054 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.104 2.211 -3.981 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.708 1.465 -3.615 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.554 2.530 -1.420 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.726 3.370 -1.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.443 4.017 0.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.755 4.630 0.155 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.300 4.943 1.465 1.00 0.00 H new ATOM 493 N HIS A 32 1.706 -1.334 -5.797 1.00 0.00 N ATOM 494 CA HIS A 32 1.934 -1.944 -7.094 1.00 0.00 C ATOM 495 C HIS A 32 1.192 -3.269 -7.138 1.00 0.00 C ATOM 496 O HIS A 32 1.276 -4.061 -6.202 1.00 0.00 O ATOM 497 CB HIS A 32 3.435 -2.133 -7.389 1.00 0.00 C ATOM 498 CG HIS A 32 4.208 -2.845 -6.316 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.339 -4.217 -6.264 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.896 -2.367 -5.250 1.00 0.00 C ATOM 501 CE1 HIS A 32 5.065 -4.548 -5.214 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.418 -3.447 -4.585 1.00 0.00 N ATOM 0 H HIS A 32 2.129 -1.833 -5.014 1.00 0.00 H new ATOM 0 HA HIS A 32 1.555 -1.281 -7.871 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.540 -2.689 -8.321 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.884 -1.153 -7.550 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.012 -1.329 -4.976 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.326 -5.554 -4.920 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.988 -3.404 -3.740 1.00 0.00 H new ATOM 511 N ARG A 33 0.442 -3.496 -8.201 1.00 0.00 N ATOM 512 CA ARG A 33 -0.434 -4.654 -8.267 1.00 0.00 C ATOM 513 C ARG A 33 0.340 -5.919 -8.617 1.00 0.00 C ATOM 514 O ARG A 33 1.124 -5.931 -9.563 1.00 0.00 O ATOM 515 CB ARG A 33 -1.553 -4.422 -9.279 1.00 0.00 C ATOM 516 CG ARG A 33 -2.809 -5.217 -8.973 1.00 0.00 C ATOM 517 CD ARG A 33 -3.977 -4.836 -9.875 1.00 0.00 C ATOM 518 NE ARG A 33 -3.566 -4.085 -11.062 1.00 0.00 N ATOM 519 CZ ARG A 33 -4.353 -3.217 -11.698 1.00 0.00 C ATOM 520 NH1 ARG A 33 -5.585 -2.979 -11.253 1.00 0.00 N ATOM 521 NH2 ARG A 33 -3.910 -2.586 -12.776 1.00 0.00 N ATOM 0 H ARG A 33 0.421 -2.898 -9.027 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.874 -4.792 -7.279 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.799 -3.360 -9.302 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.196 -4.688 -10.274 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.598 -6.280 -9.087 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.091 -5.058 -7.932 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.497 -5.742 -10.188 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.689 -4.240 -9.304 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.624 -4.234 -11.423 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.929 -3.461 -10.423 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.184 -2.314 -11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.966 -2.764 -13.120 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.513 -1.922 -13.262 1.00 0.00 H new ATOM 535 N PRO A 34 0.149 -6.984 -7.822 1.00 0.00 N ATOM 536 CA PRO A 34 0.747 -8.293 -8.091 1.00 0.00 C ATOM 537 C PRO A 34 0.295 -8.852 -9.438 1.00 0.00 C ATOM 538 O PRO A 34 -0.798 -9.412 -9.559 1.00 0.00 O ATOM 539 CB PRO A 34 0.250 -9.179 -6.941 1.00 0.00 C ATOM 540 CG PRO A 34 -0.881 -8.436 -6.308 1.00 0.00 C ATOM 541 CD PRO A 34 -0.652 -6.983 -6.588 1.00 0.00 C ATOM 0 HA PRO A 34 1.834 -8.241 -8.145 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.079 -10.150 -7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.046 -9.366 -6.220 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.836 -8.763 -6.718 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.914 -8.623 -5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.593 -6.449 -6.722 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.123 -6.496 -5.768 1.00 0.00 H new ATOM 549 N SER A 35 1.147 -8.698 -10.439 1.00 0.00 N ATOM 550 CA SER A 35 0.820 -9.071 -11.801 1.00 0.00 C ATOM 551 C SER A 35 0.649 -10.577 -11.945 1.00 0.00 C ATOM 552 O SER A 35 1.481 -11.360 -11.478 1.00 0.00 O ATOM 553 CB SER A 35 1.922 -8.579 -12.736 1.00 0.00 C ATOM 554 OG SER A 35 2.961 -7.950 -11.999 1.00 0.00 O ATOM 0 H SER A 35 2.084 -8.311 -10.328 1.00 0.00 H new ATOM 0 HA SER A 35 -0.129 -8.605 -12.065 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.327 -9.418 -13.302 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.506 -7.878 -13.459 1.00 0.00 H new ATOM 0 HG SER A 35 2.648 -7.083 -11.667 1.00 0.00 H new ATOM 560 N LEU A 36 -0.442 -10.971 -12.575 1.00 0.00 N ATOM 561 CA LEU A 36 -0.693 -12.368 -12.874 1.00 0.00 C ATOM 562 C LEU A 36 -1.312 -12.481 -14.256 1.00 0.00 C ATOM 563 O LEU A 36 -1.016 -13.461 -14.966 1.00 0.00 O ATOM 564 CB LEU A 36 -1.626 -12.989 -11.828 1.00 0.00 C ATOM 565 CG LEU A 36 -1.019 -14.113 -10.975 1.00 0.00 C ATOM 566 CD1 LEU A 36 -2.069 -15.168 -10.660 1.00 0.00 C ATOM 567 CD2 LEU A 36 0.178 -14.749 -11.669 1.00 0.00 C ATOM 568 OXT LEU A 36 -2.075 -11.568 -14.636 1.00 0.00 O ATOM 0 H LEU A 36 -1.175 -10.336 -12.892 1.00 0.00 H new ATOM 0 HA LEU A 36 0.252 -12.910 -12.850 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.971 -12.199 -11.161 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.505 -13.381 -12.340 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.671 -13.672 -10.041 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.622 -15.957 -10.055 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.891 -14.710 -10.110 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.447 -15.594 -11.589 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.585 -15.541 -11.040 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.136 -15.170 -12.624 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.943 -13.992 -11.841 1.00 0.00 H new TER 580 LEU A 36