USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 39 MET CE :methyl 152:sc= -0.136 (180deg=0) USER MOD Set 1.2: A 40 SER OG : rot -170:sc= -0.0102 USER MOD Set 2.1: A 29 THR OG1 : rot 108:sc= 1.2 USER MOD Set 2.2: A 31 THR OG1 : rot -2:sc= 1.44 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 30:sc= 0.34 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 34:sc= 0.321 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0982 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.257 (180deg=-0.471!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.746 K(o=-0.75,f=-7.5!) USER MOD Single : A 27 HIS : no HD1:sc= 0.689 K(o=0.69,f=-3.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 THR OG1 : rot 41:sc= 0.574 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0157 USER MOD Single : A 36 HIS : no HE2:sc= -0.34 K(o=-0.34,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.189 -13.221 -3.573 1.00 0.00 N ATOM 2 CA GLY A 1 -15.775 -12.116 -4.309 1.00 0.00 C ATOM 3 C GLY A 1 -14.734 -11.127 -4.796 1.00 0.00 C ATOM 4 O GLY A 1 -14.144 -11.310 -5.860 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.941 -13.869 -3.262 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.523 -13.733 -4.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.682 -12.855 -2.742 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.329 -12.506 -5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.493 -11.599 -3.672 1.00 0.00 H new ATOM 8 N SER A 2 -14.510 -10.075 -4.016 1.00 0.00 N ATOM 9 CA SER A 2 -13.537 -9.050 -4.376 1.00 0.00 C ATOM 10 C SER A 2 -12.150 -9.658 -4.560 1.00 0.00 C ATOM 11 O SER A 2 -11.917 -10.815 -4.212 1.00 0.00 O ATOM 12 CB SER A 2 -13.491 -7.961 -3.303 1.00 0.00 C ATOM 13 OG SER A 2 -13.092 -6.718 -3.854 1.00 0.00 O ATOM 0 H SER A 2 -14.989 -9.910 -3.131 1.00 0.00 H new ATOM 0 HA SER A 2 -13.848 -8.605 -5.321 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.473 -7.859 -2.842 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.797 -8.252 -2.514 1.00 0.00 H new ATOM 0 HG SER A 2 -13.072 -6.039 -3.148 1.00 0.00 H new ATOM 19 N SER A 3 -11.233 -8.868 -5.110 1.00 0.00 N ATOM 20 CA SER A 3 -9.869 -9.328 -5.344 1.00 0.00 C ATOM 21 C SER A 3 -8.955 -8.160 -5.698 1.00 0.00 C ATOM 22 O SER A 3 -9.148 -7.489 -6.711 1.00 0.00 O ATOM 23 CB SER A 3 -9.845 -10.367 -6.467 1.00 0.00 C ATOM 24 OG SER A 3 -10.426 -9.851 -7.652 1.00 0.00 O ATOM 0 H SER A 3 -11.410 -7.907 -5.402 1.00 0.00 H new ATOM 0 HA SER A 3 -9.504 -9.787 -4.425 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.817 -10.670 -6.665 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.385 -11.260 -6.152 1.00 0.00 H new ATOM 0 HG SER A 3 -10.284 -8.882 -7.691 1.00 0.00 H new ATOM 30 N GLY A 4 -7.956 -7.921 -4.853 1.00 0.00 N ATOM 31 CA GLY A 4 -7.025 -6.834 -5.092 1.00 0.00 C ATOM 32 C GLY A 4 -5.602 -7.195 -4.715 1.00 0.00 C ATOM 33 O GLY A 4 -5.376 -8.091 -3.902 1.00 0.00 O ATOM 0 H GLY A 4 -7.775 -8.461 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.059 -6.556 -6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.338 -5.960 -4.521 1.00 0.00 H new ATOM 37 N SER A 5 -4.639 -6.497 -5.309 1.00 0.00 N ATOM 38 CA SER A 5 -3.230 -6.753 -5.035 1.00 0.00 C ATOM 39 C SER A 5 -2.363 -5.599 -5.529 1.00 0.00 C ATOM 40 O SER A 5 -2.621 -5.022 -6.586 1.00 0.00 O ATOM 41 CB SER A 5 -2.788 -8.058 -5.700 1.00 0.00 C ATOM 42 OG SER A 5 -3.145 -8.079 -7.071 1.00 0.00 O ATOM 0 H SER A 5 -4.809 -5.750 -5.983 1.00 0.00 H new ATOM 0 HA SER A 5 -3.106 -6.843 -3.956 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.709 -8.173 -5.600 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.247 -8.904 -5.189 1.00 0.00 H new ATOM 0 HG SER A 5 -2.850 -8.923 -7.473 1.00 0.00 H new ATOM 48 N SER A 6 -1.333 -5.268 -4.757 1.00 0.00 N ATOM 49 CA SER A 6 -0.429 -4.181 -5.112 1.00 0.00 C ATOM 50 C SER A 6 0.670 -4.672 -6.049 1.00 0.00 C ATOM 51 O SER A 6 1.389 -5.621 -5.737 1.00 0.00 O ATOM 52 CB SER A 6 0.193 -3.573 -3.853 1.00 0.00 C ATOM 53 OG SER A 6 1.022 -4.512 -3.190 1.00 0.00 O ATOM 0 H SER A 6 -1.104 -5.738 -3.881 1.00 0.00 H new ATOM 0 HA SER A 6 -1.008 -3.415 -5.628 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.777 -2.693 -4.121 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.596 -3.239 -3.179 1.00 0.00 H new ATOM 0 HG SER A 6 1.456 -5.090 -3.852 1.00 0.00 H new ATOM 59 N GLY A 7 0.794 -4.019 -7.201 1.00 0.00 N ATOM 60 CA GLY A 7 1.807 -4.404 -8.167 1.00 0.00 C ATOM 61 C GLY A 7 2.462 -3.207 -8.827 1.00 0.00 C ATOM 62 O GLY A 7 2.697 -3.207 -10.036 1.00 0.00 O ATOM 0 H GLY A 7 0.211 -3.231 -7.482 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.570 -5.004 -7.670 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.354 -5.035 -8.932 1.00 0.00 H new ATOM 66 N LEU A 8 2.757 -2.183 -8.033 1.00 0.00 N ATOM 67 CA LEU A 8 3.388 -0.973 -8.548 1.00 0.00 C ATOM 68 C LEU A 8 4.792 -1.269 -9.066 1.00 0.00 C ATOM 69 O LEU A 8 5.437 -2.238 -8.665 1.00 0.00 O ATOM 70 CB LEU A 8 3.450 0.098 -7.457 1.00 0.00 C ATOM 71 CG LEU A 8 2.135 0.814 -7.145 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.359 1.919 -6.124 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.520 1.378 -8.418 1.00 0.00 C ATOM 0 H LEU A 8 2.569 -2.167 -7.031 1.00 0.00 H new ATOM 0 HA LEU A 8 2.785 -0.604 -9.377 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.814 -0.366 -6.540 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.187 0.845 -7.751 1.00 0.00 H new ATOM 0 HG LEU A 8 1.440 0.090 -6.720 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.413 2.418 -5.914 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.755 1.489 -5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.070 2.643 -6.522 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.585 1.884 -8.177 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.211 2.089 -8.872 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.323 0.566 -9.118 1.00 0.00 H new ATOM 85 N PRO A 9 5.279 -0.413 -9.978 1.00 0.00 N ATOM 86 CA PRO A 9 6.613 -0.561 -10.568 1.00 0.00 C ATOM 87 C PRO A 9 7.725 -0.278 -9.564 1.00 0.00 C ATOM 88 O PRO A 9 7.611 0.623 -8.733 1.00 0.00 O ATOM 89 CB PRO A 9 6.623 0.485 -11.686 1.00 0.00 C ATOM 90 CG PRO A 9 5.632 1.510 -11.256 1.00 0.00 C ATOM 91 CD PRO A 9 4.566 0.764 -10.501 1.00 0.00 C ATOM 0 HA PRO A 9 6.796 -1.578 -10.915 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.614 0.921 -11.811 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.346 0.044 -12.643 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.101 2.266 -10.625 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.210 2.030 -12.116 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.145 1.368 -9.698 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.739 0.477 -11.151 1.00 0.00 H new ATOM 99 N TYR A 10 8.801 -1.053 -9.647 1.00 0.00 N ATOM 100 CA TYR A 10 9.934 -0.887 -8.744 1.00 0.00 C ATOM 101 C TYR A 10 10.262 0.590 -8.547 1.00 0.00 C ATOM 102 O TYR A 10 10.527 1.312 -9.508 1.00 0.00 O ATOM 103 CB TYR A 10 11.158 -1.626 -9.287 1.00 0.00 C ATOM 104 CG TYR A 10 12.470 -1.103 -8.746 1.00 0.00 C ATOM 105 CD1 TYR A 10 13.120 -0.037 -9.356 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.059 -1.674 -7.625 1.00 0.00 C ATOM 107 CE1 TYR A 10 14.319 0.443 -8.866 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.256 -1.199 -7.127 1.00 0.00 C ATOM 109 CZ TYR A 10 14.883 -0.141 -7.751 1.00 0.00 C ATOM 110 OH TYR A 10 16.076 0.336 -7.259 1.00 0.00 O ATOM 0 H TYR A 10 8.912 -1.802 -10.330 1.00 0.00 H new ATOM 0 HA TYR A 10 9.661 -1.311 -7.778 1.00 0.00 H new ATOM 0 HB2 TYR A 10 11.070 -2.685 -9.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.166 -1.549 -10.374 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.680 0.424 -10.228 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.572 -2.504 -7.134 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.812 1.271 -9.353 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.699 -1.654 -6.253 1.00 0.00 H new ATOM 0 HH TYR A 10 16.336 -0.184 -6.470 1.00 0.00 H new ATOM 120 N GLY A 11 10.244 1.032 -7.293 1.00 0.00 N ATOM 121 CA GLY A 11 10.541 2.420 -6.992 1.00 0.00 C ATOM 122 C GLY A 11 9.357 3.149 -6.388 1.00 0.00 C ATOM 123 O GLY A 11 9.515 3.934 -5.453 1.00 0.00 O ATOM 0 H GLY A 11 10.029 0.454 -6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.383 2.467 -6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.849 2.929 -7.905 1.00 0.00 H new ATOM 127 N TRP A 12 8.170 2.891 -6.924 1.00 0.00 N ATOM 128 CA TRP A 12 6.955 3.530 -6.433 1.00 0.00 C ATOM 129 C TRP A 12 6.309 2.697 -5.331 1.00 0.00 C ATOM 130 O TRP A 12 6.513 1.486 -5.257 1.00 0.00 O ATOM 131 CB TRP A 12 5.964 3.738 -7.580 1.00 0.00 C ATOM 132 CG TRP A 12 6.409 4.772 -8.569 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.125 4.558 -9.712 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.168 6.182 -8.502 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.344 5.750 -10.359 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.766 6.761 -9.638 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.504 7.010 -7.594 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.720 8.130 -9.886 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.459 8.369 -7.842 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.063 8.918 -8.980 1.00 0.00 C ATOM 0 H TRP A 12 8.023 2.244 -7.699 1.00 0.00 H new ATOM 0 HA TRP A 12 7.227 4.500 -6.017 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.815 2.791 -8.098 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.999 4.032 -7.168 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.468 3.594 -10.057 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.854 5.864 -11.235 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.034 6.596 -6.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.186 8.555 -10.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.949 9.019 -7.146 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.009 9.984 -9.146 1.00 0.00 H new ATOM 151 N GLU A 13 5.529 3.355 -4.478 1.00 0.00 N ATOM 152 CA GLU A 13 4.854 2.673 -3.380 1.00 0.00 C ATOM 153 C GLU A 13 3.633 3.462 -2.918 1.00 0.00 C ATOM 154 O GLU A 13 3.729 4.651 -2.613 1.00 0.00 O ATOM 155 CB GLU A 13 5.817 2.469 -2.209 1.00 0.00 C ATOM 156 CG GLU A 13 5.165 1.846 -0.986 1.00 0.00 C ATOM 157 CD GLU A 13 6.164 1.520 0.107 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.930 2.426 0.499 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.182 0.361 0.569 1.00 0.00 O ATOM 0 H GLU A 13 5.349 4.358 -4.526 1.00 0.00 H new ATOM 0 HA GLU A 13 4.520 1.700 -3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.641 1.834 -2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.246 3.431 -1.931 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.412 2.529 -0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.645 0.935 -1.281 1.00 0.00 H new ATOM 166 N GLU A 14 2.486 2.792 -2.870 1.00 0.00 N ATOM 167 CA GLU A 14 1.246 3.432 -2.446 1.00 0.00 C ATOM 168 C GLU A 14 1.194 3.566 -0.927 1.00 0.00 C ATOM 169 O GLU A 14 1.117 2.571 -0.207 1.00 0.00 O ATOM 170 CB GLU A 14 0.039 2.631 -2.940 1.00 0.00 C ATOM 171 CG GLU A 14 -0.459 3.062 -4.309 1.00 0.00 C ATOM 172 CD GLU A 14 -1.089 1.923 -5.086 1.00 0.00 C ATOM 173 OE1 GLU A 14 -0.517 0.813 -5.078 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.154 2.140 -5.701 1.00 0.00 O ATOM 0 H GLU A 14 2.390 1.808 -3.119 1.00 0.00 H new ATOM 0 HA GLU A 14 1.215 4.430 -2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.305 1.574 -2.976 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.773 2.731 -2.219 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.189 3.863 -4.190 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.373 3.471 -4.882 1.00 0.00 H new ATOM 181 N ALA A 15 1.238 4.805 -0.447 1.00 0.00 N ATOM 182 CA ALA A 15 1.195 5.070 0.986 1.00 0.00 C ATOM 183 C ALA A 15 -0.021 5.914 1.351 1.00 0.00 C ATOM 184 O ALA A 15 -0.282 6.945 0.732 1.00 0.00 O ATOM 185 CB ALA A 15 2.474 5.763 1.433 1.00 0.00 C ATOM 0 H ALA A 15 1.303 5.640 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 15 1.112 4.115 1.505 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.428 5.955 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.330 5.124 1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.582 6.707 0.900 1.00 0.00 H new ATOM 191 N TYR A 16 -0.762 5.470 2.360 1.00 0.00 N ATOM 192 CA TYR A 16 -1.953 6.183 2.806 1.00 0.00 C ATOM 193 C TYR A 16 -1.663 6.994 4.065 1.00 0.00 C ATOM 194 O TYR A 16 -0.750 6.675 4.828 1.00 0.00 O ATOM 195 CB TYR A 16 -3.093 5.198 3.072 1.00 0.00 C ATOM 196 CG TYR A 16 -3.453 4.350 1.873 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.561 3.414 1.366 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.687 4.485 1.248 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.885 2.638 0.270 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.021 3.713 0.152 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.116 2.791 -0.333 1.00 0.00 C ATOM 202 OH TYR A 16 -4.444 2.019 -1.424 1.00 0.00 O ATOM 0 H TYR A 16 -0.559 4.619 2.885 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.252 6.870 2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.812 4.544 3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.975 5.753 3.391 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.597 3.291 1.837 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.397 5.206 1.626 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.179 1.916 -0.112 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.984 3.830 -0.322 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.346 2.250 -1.729 1.00 0.00 H new ATOM 212 N THR A 17 -2.448 8.046 4.277 1.00 0.00 N ATOM 213 CA THR A 17 -2.277 8.905 5.442 1.00 0.00 C ATOM 214 C THR A 17 -3.164 8.451 6.595 1.00 0.00 C ATOM 215 O THR A 17 -4.137 7.725 6.393 1.00 0.00 O ATOM 216 CB THR A 17 -2.599 10.374 5.109 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.016 10.580 5.123 1.00 0.00 O ATOM 218 CG2 THR A 17 -2.039 10.755 3.747 1.00 0.00 C ATOM 0 H THR A 17 -3.209 8.323 3.657 1.00 0.00 H new ATOM 0 HA THR A 17 -1.231 8.829 5.740 1.00 0.00 H new ATOM 0 HB THR A 17 -2.133 11.006 5.865 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.212 11.517 4.912 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.279 11.797 3.533 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.957 10.625 3.749 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.480 10.117 2.981 1.00 0.00 H new ATOM 226 N ALA A 18 -2.823 8.883 7.805 1.00 0.00 N ATOM 227 CA ALA A 18 -3.591 8.523 8.990 1.00 0.00 C ATOM 228 C ALA A 18 -5.076 8.802 8.787 1.00 0.00 C ATOM 229 O ALA A 18 -5.920 8.290 9.523 1.00 0.00 O ATOM 230 CB ALA A 18 -3.071 9.277 10.205 1.00 0.00 C ATOM 0 H ALA A 18 -2.019 9.483 7.990 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.469 7.453 9.161 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.654 8.998 11.083 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.024 9.024 10.369 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.163 10.350 10.034 1.00 0.00 H new ATOM 236 N ASP A 19 -5.389 9.617 7.786 1.00 0.00 N ATOM 237 CA ASP A 19 -6.774 9.964 7.486 1.00 0.00 C ATOM 238 C ASP A 19 -7.408 8.923 6.569 1.00 0.00 C ATOM 239 O ASP A 19 -8.574 8.565 6.733 1.00 0.00 O ATOM 240 CB ASP A 19 -6.846 11.347 6.836 1.00 0.00 C ATOM 241 CG ASP A 19 -6.240 12.429 7.708 1.00 0.00 C ATOM 242 OD1 ASP A 19 -4.996 12.501 7.784 1.00 0.00 O ATOM 243 OD2 ASP A 19 -7.010 13.202 8.315 1.00 0.00 O ATOM 0 H ASP A 19 -4.703 10.050 7.168 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.330 9.983 8.423 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.326 11.323 5.878 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.887 11.593 6.627 1.00 0.00 H new ATOM 248 N GLY A 20 -6.633 8.442 5.602 1.00 0.00 N ATOM 249 CA GLY A 20 -7.137 7.449 4.672 1.00 0.00 C ATOM 250 C GLY A 20 -6.727 7.734 3.240 1.00 0.00 C ATOM 251 O GLY A 20 -6.664 6.824 2.413 1.00 0.00 O ATOM 0 H GLY A 20 -5.665 8.722 5.446 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.770 6.465 4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.225 7.415 4.735 1.00 0.00 H new ATOM 255 N ILE A 21 -6.450 9.000 2.947 1.00 0.00 N ATOM 256 CA ILE A 21 -6.046 9.401 1.605 1.00 0.00 C ATOM 257 C ILE A 21 -4.947 8.491 1.067 1.00 0.00 C ATOM 258 O ILE A 21 -4.185 7.900 1.832 1.00 0.00 O ATOM 259 CB ILE A 21 -5.548 10.859 1.580 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.718 11.824 1.781 1.00 0.00 C ATOM 261 CG2 ILE A 21 -4.832 11.151 0.270 1.00 0.00 C ATOM 262 CD1 ILE A 21 -7.619 11.942 0.572 1.00 0.00 C ATOM 0 H ILE A 21 -6.498 9.765 3.620 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.928 9.315 0.970 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.841 11.000 2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.310 11.492 2.634 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.326 12.810 2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.486 12.185 0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.978 10.482 0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.519 10.996 -0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.426 12.642 0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.041 12.304 -0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.040 10.965 0.335 1.00 0.00 H new ATOM 274 N LYS A 22 -4.870 8.385 -0.255 1.00 0.00 N ATOM 275 CA LYS A 22 -3.862 7.550 -0.898 1.00 0.00 C ATOM 276 C LYS A 22 -2.998 8.374 -1.847 1.00 0.00 C ATOM 277 O LYS A 22 -3.511 9.137 -2.665 1.00 0.00 O ATOM 278 CB LYS A 22 -4.531 6.406 -1.664 1.00 0.00 C ATOM 279 CG LYS A 22 -3.554 5.536 -2.435 1.00 0.00 C ATOM 280 CD LYS A 22 -3.337 6.056 -3.846 1.00 0.00 C ATOM 281 CE LYS A 22 -4.464 5.631 -4.776 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.691 6.623 -5.863 1.00 0.00 N ATOM 0 H LYS A 22 -5.494 8.867 -0.902 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.222 7.133 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.082 5.782 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.260 6.823 -2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.601 5.503 -1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.930 4.514 -2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.270 7.144 -3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.387 5.684 -4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.227 4.661 -5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.382 5.506 -4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.661 6.526 -6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.555 7.584 -5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.015 6.453 -6.635 1.00 0.00 H new ATOM 296 N TYR A 23 -1.684 8.213 -1.733 1.00 0.00 N ATOM 297 CA TYR A 23 -0.748 8.943 -2.580 1.00 0.00 C ATOM 298 C TYR A 23 0.377 8.031 -3.060 1.00 0.00 C ATOM 299 O TYR A 23 0.627 6.975 -2.479 1.00 0.00 O ATOM 300 CB TYR A 23 -0.165 10.136 -1.822 1.00 0.00 C ATOM 301 CG TYR A 23 0.681 9.742 -0.632 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.099 9.464 0.598 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.064 9.649 -0.739 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.868 9.105 1.688 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.840 9.289 0.345 1.00 0.00 C ATOM 306 CZ TYR A 23 2.238 9.018 1.556 1.00 0.00 C ATOM 307 OH TYR A 23 3.009 8.661 2.639 1.00 0.00 O ATOM 0 H TYR A 23 -1.243 7.583 -1.062 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.293 9.307 -3.451 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.440 10.730 -2.507 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.981 10.774 -1.482 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.974 9.530 0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.539 9.862 -1.685 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.399 8.894 2.638 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.913 9.220 0.245 1.00 0.00 H new ATOM 0 HH TYR A 23 3.953 8.645 2.377 1.00 0.00 H new ATOM 317 N PHE A 24 1.054 8.448 -4.125 1.00 0.00 N ATOM 318 CA PHE A 24 2.154 7.670 -4.685 1.00 0.00 C ATOM 319 C PHE A 24 3.498 8.315 -4.358 1.00 0.00 C ATOM 320 O PHE A 24 3.689 9.514 -4.563 1.00 0.00 O ATOM 321 CB PHE A 24 1.994 7.539 -6.201 1.00 0.00 C ATOM 322 CG PHE A 24 0.712 6.873 -6.613 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.508 7.492 -6.391 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.727 5.629 -7.222 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.689 6.881 -6.768 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.451 5.014 -7.602 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.660 5.641 -7.376 1.00 0.00 C ATOM 0 H PHE A 24 0.861 9.320 -4.618 1.00 0.00 H new ATOM 0 HA PHE A 24 2.129 6.677 -4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.039 8.531 -6.650 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.834 6.970 -6.599 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.536 8.463 -5.918 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.670 5.134 -7.402 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.634 7.373 -6.587 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.426 4.044 -8.075 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.581 5.163 -7.674 1.00 0.00 H new ATOM 337 N ILE A 25 4.424 7.511 -3.848 1.00 0.00 N ATOM 338 CA ILE A 25 5.750 8.002 -3.493 1.00 0.00 C ATOM 339 C ILE A 25 6.841 7.136 -4.112 1.00 0.00 C ATOM 340 O ILE A 25 6.773 5.908 -4.068 1.00 0.00 O ATOM 341 CB ILE A 25 5.946 8.041 -1.966 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.278 8.707 -1.617 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.882 6.635 -1.388 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.418 9.049 -0.150 1.00 0.00 C ATOM 0 H ILE A 25 4.281 6.517 -3.671 1.00 0.00 H new ATOM 0 HA ILE A 25 5.827 9.015 -3.887 1.00 0.00 H new ATOM 0 HB ILE A 25 5.141 8.630 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.093 8.044 -1.906 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.384 9.618 -2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.022 6.679 -0.308 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.910 6.194 -1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.668 6.023 -1.831 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.387 9.518 0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.624 9.737 0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.344 8.138 0.445 1.00 0.00 H new ATOM 356 N ASN A 26 7.848 7.784 -4.688 1.00 0.00 N ATOM 357 CA ASN A 26 8.956 7.073 -5.316 1.00 0.00 C ATOM 358 C ASN A 26 10.201 7.121 -4.436 1.00 0.00 C ATOM 359 O ASN A 26 10.905 8.131 -4.390 1.00 0.00 O ATOM 360 CB ASN A 26 9.264 7.675 -6.688 1.00 0.00 C ATOM 361 CG ASN A 26 10.088 6.745 -7.556 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.030 6.108 -7.083 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.737 6.662 -8.834 1.00 0.00 N ATOM 0 H ASN A 26 7.920 8.800 -4.733 1.00 0.00 H new ATOM 0 HA ASN A 26 8.661 6.031 -5.442 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.329 7.909 -7.197 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.800 8.615 -6.557 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.255 6.052 -9.467 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.949 7.208 -9.183 1.00 0.00 H new ATOM 370 N HIS A 27 10.469 6.021 -3.738 1.00 0.00 N ATOM 371 CA HIS A 27 11.630 5.937 -2.860 1.00 0.00 C ATOM 372 C HIS A 27 12.911 6.266 -3.620 1.00 0.00 C ATOM 373 O HIS A 27 13.759 7.015 -3.135 1.00 0.00 O ATOM 374 CB HIS A 27 11.732 4.540 -2.246 1.00 0.00 C ATOM 375 CG HIS A 27 10.821 4.333 -1.075 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.723 5.227 -0.030 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.962 3.327 -0.789 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.845 4.779 0.849 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.368 3.627 0.412 1.00 0.00 N ATOM 0 H HIS A 27 9.898 5.176 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 27 11.504 6.668 -2.062 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.502 3.798 -3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.761 4.365 -1.931 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.778 2.451 -1.393 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.565 5.271 1.769 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.672 3.054 0.889 1.00 0.00 H new ATOM 387 N VAL A 28 13.046 5.699 -4.815 1.00 0.00 N ATOM 388 CA VAL A 28 14.224 5.932 -5.643 1.00 0.00 C ATOM 389 C VAL A 28 14.672 7.387 -5.564 1.00 0.00 C ATOM 390 O VAL A 28 15.866 7.678 -5.494 1.00 0.00 O ATOM 391 CB VAL A 28 13.956 5.567 -7.115 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.215 5.751 -7.949 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.437 4.141 -7.225 1.00 0.00 C ATOM 0 H VAL A 28 12.355 5.075 -5.231 1.00 0.00 H new ATOM 0 HA VAL A 28 15.015 5.290 -5.256 1.00 0.00 H new ATOM 0 HB VAL A 28 13.190 6.238 -7.504 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.006 5.488 -8.986 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.538 6.791 -7.896 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.004 5.106 -7.563 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.253 3.900 -8.272 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.178 3.452 -6.819 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.508 4.048 -6.663 1.00 0.00 H new ATOM 403 N THR A 29 13.705 8.300 -5.576 1.00 0.00 N ATOM 404 CA THR A 29 13.999 9.725 -5.507 1.00 0.00 C ATOM 405 C THR A 29 13.158 10.409 -4.435 1.00 0.00 C ATOM 406 O THR A 29 12.922 11.615 -4.495 1.00 0.00 O ATOM 407 CB THR A 29 13.747 10.417 -6.860 1.00 0.00 C ATOM 408 OG1 THR A 29 12.454 10.059 -7.360 1.00 0.00 O ATOM 409 CG2 THR A 29 14.813 10.029 -7.874 1.00 0.00 C ATOM 0 H THR A 29 12.711 8.077 -5.633 1.00 0.00 H new ATOM 0 HA THR A 29 15.054 9.818 -5.251 1.00 0.00 H new ATOM 0 HB THR A 29 13.791 11.495 -6.705 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.852 10.830 -7.292 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.614 10.530 -8.821 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.793 10.329 -7.504 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.797 8.950 -8.024 1.00 0.00 H new ATOM 417 N GLN A 30 12.709 9.630 -3.456 1.00 0.00 N ATOM 418 CA GLN A 30 11.894 10.162 -2.371 1.00 0.00 C ATOM 419 C GLN A 30 10.956 11.253 -2.878 1.00 0.00 C ATOM 420 O GLN A 30 10.833 12.315 -2.267 1.00 0.00 O ATOM 421 CB GLN A 30 12.786 10.717 -1.259 1.00 0.00 C ATOM 422 CG GLN A 30 13.774 9.702 -0.707 1.00 0.00 C ATOM 423 CD GLN A 30 14.737 10.308 0.293 1.00 0.00 C ATOM 424 OE1 GLN A 30 15.318 11.367 0.050 1.00 0.00 O ATOM 425 NE2 GLN A 30 14.913 9.640 1.427 1.00 0.00 N ATOM 0 H GLN A 30 12.896 8.629 -3.392 1.00 0.00 H new ATOM 0 HA GLN A 30 11.291 9.347 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.337 11.577 -1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.156 11.078 -0.446 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.226 8.889 -0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.339 9.266 -1.531 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.412 8.766 1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.550 10.001 2.138 1.00 0.00 H new ATOM 434 N THR A 31 10.296 10.984 -4.000 1.00 0.00 N ATOM 435 CA THR A 31 9.370 11.942 -4.591 1.00 0.00 C ATOM 436 C THR A 31 7.931 11.630 -4.199 1.00 0.00 C ATOM 437 O THR A 31 7.485 10.486 -4.291 1.00 0.00 O ATOM 438 CB THR A 31 9.480 11.956 -6.127 1.00 0.00 C ATOM 439 OG1 THR A 31 10.857 11.953 -6.520 1.00 0.00 O ATOM 440 CG2 THR A 31 8.784 13.177 -6.709 1.00 0.00 C ATOM 0 H THR A 31 10.386 10.110 -4.518 1.00 0.00 H new ATOM 0 HA THR A 31 9.644 12.924 -4.206 1.00 0.00 H new ATOM 0 HB THR A 31 8.991 11.061 -6.512 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.425 11.977 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.875 13.165 -7.795 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.730 13.161 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.248 14.082 -6.316 1.00 0.00 H new ATOM 448 N THR A 32 7.206 12.655 -3.760 1.00 0.00 N ATOM 449 CA THR A 32 5.816 12.489 -3.354 1.00 0.00 C ATOM 450 C THR A 32 4.868 13.115 -4.370 1.00 0.00 C ATOM 451 O THR A 32 4.851 14.333 -4.550 1.00 0.00 O ATOM 452 CB THR A 32 5.557 13.118 -1.971 1.00 0.00 C ATOM 453 OG1 THR A 32 5.883 14.512 -1.998 1.00 0.00 O ATOM 454 CG2 THR A 32 6.378 12.421 -0.897 1.00 0.00 C ATOM 0 H THR A 32 7.559 13.608 -3.677 1.00 0.00 H new ATOM 0 HA THR A 32 5.628 11.417 -3.299 1.00 0.00 H new ATOM 0 HB THR A 32 4.500 12.997 -1.734 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.566 14.906 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.178 12.882 0.070 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.106 11.366 -0.859 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.438 12.514 -1.132 1.00 0.00 H new ATOM 462 N SER A 33 4.078 12.275 -5.031 1.00 0.00 N ATOM 463 CA SER A 33 3.128 12.746 -6.032 1.00 0.00 C ATOM 464 C SER A 33 1.854 11.907 -6.009 1.00 0.00 C ATOM 465 O SER A 33 1.834 10.804 -5.461 1.00 0.00 O ATOM 466 CB SER A 33 3.758 12.700 -7.425 1.00 0.00 C ATOM 467 OG SER A 33 5.047 13.290 -7.422 1.00 0.00 O ATOM 0 H SER A 33 4.077 11.265 -4.891 1.00 0.00 H new ATOM 0 HA SER A 33 2.867 13.777 -5.793 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.829 11.666 -7.761 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.117 13.223 -8.135 1.00 0.00 H new ATOM 0 HG SER A 33 5.429 13.247 -8.324 1.00 0.00 H new ATOM 473 N TRP A 34 0.794 12.436 -6.608 1.00 0.00 N ATOM 474 CA TRP A 34 -0.485 11.737 -6.658 1.00 0.00 C ATOM 475 C TRP A 34 -0.862 11.393 -8.094 1.00 0.00 C ATOM 476 O TRP A 34 -1.441 12.213 -8.807 1.00 0.00 O ATOM 477 CB TRP A 34 -1.582 12.590 -6.020 1.00 0.00 C ATOM 478 CG TRP A 34 -1.080 13.479 -4.922 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.232 14.542 -5.051 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.393 13.380 -3.529 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.000 15.110 -3.822 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.701 14.416 -2.871 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.192 12.518 -2.772 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.784 14.610 -1.495 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.274 12.712 -1.407 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.574 13.752 -0.779 1.00 0.00 C ATOM 0 H TRP A 34 0.794 13.347 -7.066 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.384 10.808 -6.096 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.049 13.204 -6.790 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.357 11.935 -5.622 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.194 14.885 -5.982 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.597 15.918 -3.646 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.736 11.714 -3.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.244 15.409 -1.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.888 12.051 -0.813 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.660 13.878 0.290 1.00 0.00 H new ATOM 497 N ILE A 35 -0.531 10.176 -8.513 1.00 0.00 N ATOM 498 CA ILE A 35 -0.837 9.725 -9.865 1.00 0.00 C ATOM 499 C ILE A 35 -0.814 8.202 -9.955 1.00 0.00 C ATOM 500 O ILE A 35 -0.546 7.515 -8.969 1.00 0.00 O ATOM 501 CB ILE A 35 0.156 10.303 -10.890 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.589 10.192 -10.364 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.188 11.751 -11.203 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.642 10.369 -11.435 1.00 0.00 C ATOM 0 H ILE A 35 -0.051 9.485 -7.936 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.839 10.086 -10.099 1.00 0.00 H new ATOM 0 HB ILE A 35 0.081 9.725 -11.811 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.742 10.943 -9.588 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.720 9.217 -9.894 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.523 12.145 -11.929 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.195 11.805 -11.616 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.139 12.342 -10.289 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.633 10.278 -10.990 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.516 9.602 -12.200 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.537 11.355 -11.889 1.00 0.00 H new ATOM 516 N HIS A 36 -1.097 7.681 -11.144 1.00 0.00 N ATOM 517 CA HIS A 36 -1.107 6.239 -11.364 1.00 0.00 C ATOM 518 C HIS A 36 -0.203 5.861 -12.534 1.00 0.00 C ATOM 519 O HIS A 36 -0.638 5.778 -13.683 1.00 0.00 O ATOM 520 CB HIS A 36 -2.532 5.751 -11.627 1.00 0.00 C ATOM 521 CG HIS A 36 -2.740 4.305 -11.299 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.690 3.810 -10.013 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.002 3.245 -12.099 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.910 2.508 -10.036 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.103 2.140 -11.290 1.00 0.00 N ATOM 0 H HIS A 36 -1.322 8.235 -11.970 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.727 5.757 -10.463 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.227 6.352 -11.040 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.776 5.916 -12.677 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -2.511 4.363 -9.175 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.111 3.265 -13.173 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.929 1.855 -9.176 1.00 0.00 H new ATOM 533 N PRO A 37 1.084 5.629 -12.238 1.00 0.00 N ATOM 534 CA PRO A 37 2.075 5.257 -13.252 1.00 0.00 C ATOM 535 C PRO A 37 1.846 3.852 -13.799 1.00 0.00 C ATOM 536 O PRO A 37 2.603 3.372 -14.642 1.00 0.00 O ATOM 537 CB PRO A 37 3.402 5.324 -12.492 1.00 0.00 C ATOM 538 CG PRO A 37 3.034 5.101 -11.066 1.00 0.00 C ATOM 539 CD PRO A 37 1.671 5.710 -10.890 1.00 0.00 C ATOM 0 HA PRO A 37 2.032 5.912 -14.123 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.099 4.564 -12.845 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.888 6.290 -12.629 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.020 4.037 -10.828 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.759 5.567 -10.398 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.077 5.161 -10.159 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.733 6.740 -10.540 1.00 0.00 H new ATOM 547 N VAL A 38 0.795 3.198 -13.315 1.00 0.00 N ATOM 548 CA VAL A 38 0.465 1.848 -13.757 1.00 0.00 C ATOM 549 C VAL A 38 -0.679 1.864 -14.765 1.00 0.00 C ATOM 550 O VAL A 38 -1.559 2.723 -14.706 1.00 0.00 O ATOM 551 CB VAL A 38 0.075 0.948 -12.569 1.00 0.00 C ATOM 552 CG1 VAL A 38 -0.350 -0.428 -13.059 1.00 0.00 C ATOM 553 CG2 VAL A 38 1.228 0.839 -11.583 1.00 0.00 C ATOM 0 H VAL A 38 0.158 3.581 -12.617 1.00 0.00 H new ATOM 0 HA VAL A 38 1.359 1.443 -14.232 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.772 1.402 -12.054 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.622 -1.050 -12.206 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.208 -0.328 -13.724 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.475 -0.893 -13.599 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.935 0.200 -10.750 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.095 0.408 -12.084 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.481 1.831 -11.208 1.00 0.00 H new ATOM 563 N MET A 39 -0.660 0.909 -15.688 1.00 0.00 N ATOM 564 CA MET A 39 -1.697 0.813 -16.709 1.00 0.00 C ATOM 565 C MET A 39 -2.296 -0.590 -16.745 1.00 0.00 C ATOM 566 O MET A 39 -3.514 -0.756 -16.677 1.00 0.00 O ATOM 567 CB MET A 39 -1.126 1.171 -18.082 1.00 0.00 C ATOM 568 CG MET A 39 -2.190 1.373 -19.149 1.00 0.00 C ATOM 569 SD MET A 39 -1.541 1.189 -20.821 1.00 0.00 S ATOM 570 CE MET A 39 -2.167 -0.434 -21.250 1.00 0.00 C ATOM 0 H MET A 39 0.061 0.191 -15.750 1.00 0.00 H new ATOM 0 HA MET A 39 -2.487 1.520 -16.456 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.534 2.082 -17.994 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.448 0.380 -18.402 1.00 0.00 H new ATOM 0 HG2 MET A 39 -2.995 0.654 -18.995 1.00 0.00 H new ATOM 0 HG3 MET A 39 -2.625 2.367 -19.040 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.301 -0.498 -22.330 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.457 -1.195 -20.927 1.00 0.00 H new ATOM 0 HE3 MET A 39 -3.124 -0.597 -20.755 1.00 0.00 H new ATOM 580 N SER A 40 -1.433 -1.595 -16.852 1.00 0.00 N ATOM 581 CA SER A 40 -1.878 -2.983 -16.900 1.00 0.00 C ATOM 582 C SER A 40 -1.013 -3.862 -16.003 1.00 0.00 C ATOM 583 O SER A 40 0.182 -4.027 -16.244 1.00 0.00 O ATOM 584 CB SER A 40 -1.835 -3.504 -18.338 1.00 0.00 C ATOM 585 OG SER A 40 -2.606 -2.685 -19.201 1.00 0.00 O ATOM 0 H SER A 40 -0.422 -1.474 -16.907 1.00 0.00 H new ATOM 0 HA SER A 40 -2.905 -3.023 -16.537 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.803 -3.534 -18.686 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.212 -4.526 -18.369 1.00 0.00 H new ATOM 0 HG SER A 40 -2.693 -3.121 -20.074 1.00 0.00 H new TER 591 SER A 40