USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=14 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 29 THR OG1 : rot 97:sc= 1.11 USER MOD Set 1.2: A 31 THR OG1 : rot 2:sc= 1.61 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 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 USER MOD Single : A 22 LYS NZ :NH3+ -128:sc= 0.949 (180deg=-0.744) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.523 K(o=-0.52,f=-6!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0172 X(o=-0.017,f=-0.017) USER MOD Single : A 30 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot 29:sc= 0.535 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0499 USER MOD Single : A 36 HIS : no HD1:sc= -3.15 K(o=-3.1,f=-4.5!) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.288 -5.716 -14.459 1.00 0.00 N ATOM 2 CA GLY A 1 -10.856 -7.098 -14.565 1.00 0.00 C ATOM 3 C GLY A 1 -9.356 -7.250 -14.418 1.00 0.00 C ATOM 4 O GLY A 1 -8.623 -7.230 -15.406 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.321 -5.666 -14.566 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.018 -5.338 -13.528 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.835 -5.152 -15.206 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.355 -7.691 -13.798 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.166 -7.499 -15.530 1.00 0.00 H new ATOM 8 N SER A 2 -8.897 -7.399 -13.179 1.00 0.00 N ATOM 9 CA SER A 2 -7.472 -7.550 -12.905 1.00 0.00 C ATOM 10 C SER A 2 -7.005 -8.968 -13.218 1.00 0.00 C ATOM 11 O SER A 2 -7.760 -9.929 -13.069 1.00 0.00 O ATOM 12 CB SER A 2 -7.175 -7.214 -11.442 1.00 0.00 C ATOM 13 OG SER A 2 -7.311 -5.824 -11.200 1.00 0.00 O ATOM 0 H SER A 2 -9.491 -7.418 -12.350 1.00 0.00 H new ATOM 0 HA SER A 2 -6.928 -6.858 -13.548 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.854 -7.767 -10.793 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.163 -7.533 -11.190 1.00 0.00 H new ATOM 0 HG SER A 2 -7.118 -5.636 -10.258 1.00 0.00 H new ATOM 19 N SER A 3 -5.755 -9.090 -13.654 1.00 0.00 N ATOM 20 CA SER A 3 -5.188 -10.390 -13.993 1.00 0.00 C ATOM 21 C SER A 3 -3.845 -10.594 -13.297 1.00 0.00 C ATOM 22 O SER A 3 -2.894 -11.097 -13.894 1.00 0.00 O ATOM 23 CB SER A 3 -5.014 -10.515 -15.507 1.00 0.00 C ATOM 24 OG SER A 3 -4.166 -9.497 -16.010 1.00 0.00 O ATOM 0 H SER A 3 -5.116 -8.305 -13.781 1.00 0.00 H new ATOM 0 HA SER A 3 -5.878 -11.161 -13.649 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.596 -11.492 -15.748 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.987 -10.455 -15.994 1.00 0.00 H new ATOM 0 HG SER A 3 -4.070 -9.601 -16.980 1.00 0.00 H new ATOM 30 N GLY A 4 -3.776 -10.198 -12.029 1.00 0.00 N ATOM 31 CA GLY A 4 -2.547 -10.345 -11.272 1.00 0.00 C ATOM 32 C GLY A 4 -1.540 -9.256 -11.584 1.00 0.00 C ATOM 33 O GLY A 4 -1.769 -8.422 -12.461 1.00 0.00 O ATOM 0 H GLY A 4 -4.549 -9.778 -11.513 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.776 -10.329 -10.206 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.105 -11.317 -11.488 1.00 0.00 H new ATOM 37 N SER A 5 -0.422 -9.262 -10.865 1.00 0.00 N ATOM 38 CA SER A 5 0.621 -8.263 -11.066 1.00 0.00 C ATOM 39 C SER A 5 0.062 -6.853 -10.903 1.00 0.00 C ATOM 40 O SER A 5 0.400 -5.947 -11.665 1.00 0.00 O ATOM 41 CB SER A 5 1.245 -8.419 -12.454 1.00 0.00 C ATOM 42 OG SER A 5 1.861 -9.687 -12.596 1.00 0.00 O ATOM 0 H SER A 5 -0.215 -9.947 -10.138 1.00 0.00 H new ATOM 0 HA SER A 5 1.390 -8.420 -10.310 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.477 -8.297 -13.217 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.982 -7.633 -12.615 1.00 0.00 H new ATOM 0 HG SER A 5 2.251 -9.763 -13.492 1.00 0.00 H new ATOM 48 N SER A 6 -0.796 -6.675 -9.904 1.00 0.00 N ATOM 49 CA SER A 6 -1.406 -5.377 -9.642 1.00 0.00 C ATOM 50 C SER A 6 -0.570 -4.574 -8.650 1.00 0.00 C ATOM 51 O SER A 6 -1.103 -3.949 -7.734 1.00 0.00 O ATOM 52 CB SER A 6 -2.826 -5.556 -9.101 1.00 0.00 C ATOM 53 OG SER A 6 -2.813 -6.196 -7.837 1.00 0.00 O ATOM 0 H SER A 6 -1.085 -7.414 -9.262 1.00 0.00 H new ATOM 0 HA SER A 6 -1.450 -4.828 -10.583 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.311 -4.584 -9.015 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.415 -6.145 -9.804 1.00 0.00 H new ATOM 0 HG SER A 6 -3.732 -6.297 -7.512 1.00 0.00 H new ATOM 59 N GLY A 7 0.746 -4.596 -8.840 1.00 0.00 N ATOM 60 CA GLY A 7 1.636 -3.867 -7.955 1.00 0.00 C ATOM 61 C GLY A 7 2.354 -2.734 -8.660 1.00 0.00 C ATOM 62 O GLY A 7 2.735 -2.859 -9.825 1.00 0.00 O ATOM 0 H GLY A 7 1.212 -5.106 -9.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.063 -3.466 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.371 -4.555 -7.537 1.00 0.00 H new ATOM 66 N LEU A 8 2.539 -1.623 -7.955 1.00 0.00 N ATOM 67 CA LEU A 8 3.215 -0.461 -8.521 1.00 0.00 C ATOM 68 C LEU A 8 4.585 -0.843 -9.072 1.00 0.00 C ATOM 69 O LEU A 8 5.191 -1.834 -8.665 1.00 0.00 O ATOM 70 CB LEU A 8 3.364 0.632 -7.462 1.00 0.00 C ATOM 71 CG LEU A 8 2.100 1.427 -7.134 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.414 2.553 -6.161 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.471 1.978 -8.405 1.00 0.00 C ATOM 0 H LEU A 8 2.230 -1.503 -6.990 1.00 0.00 H new ATOM 0 HA LEU A 8 2.607 -0.082 -9.342 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.728 0.172 -6.543 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.132 1.330 -7.795 1.00 0.00 H new ATOM 0 HG LEU A 8 1.385 0.755 -6.661 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.502 3.107 -5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.817 2.135 -5.239 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.148 3.225 -6.606 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.573 2.541 -8.152 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.181 2.635 -8.907 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.208 1.154 -9.068 1.00 0.00 H new ATOM 85 N PRO A 9 5.087 -0.037 -10.019 1.00 0.00 N ATOM 86 CA PRO A 9 6.393 -0.268 -10.644 1.00 0.00 C ATOM 87 C PRO A 9 7.549 -0.020 -9.681 1.00 0.00 C ATOM 88 O PRO A 9 7.486 0.875 -8.838 1.00 0.00 O ATOM 89 CB PRO A 9 6.423 0.747 -11.789 1.00 0.00 C ATOM 90 CG PRO A 9 5.500 1.833 -11.357 1.00 0.00 C ATOM 91 CD PRO A 9 4.420 1.163 -10.552 1.00 0.00 C ATOM 0 HA PRO A 9 6.512 -1.301 -10.969 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.431 1.127 -11.955 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.094 0.297 -12.726 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.026 2.578 -10.760 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.079 2.353 -12.218 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.055 1.808 -9.753 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.560 0.904 -11.170 1.00 0.00 H new ATOM 99 N TYR A 10 8.603 -0.817 -9.812 1.00 0.00 N ATOM 100 CA TYR A 10 9.773 -0.685 -8.951 1.00 0.00 C ATOM 101 C TYR A 10 10.078 0.783 -8.668 1.00 0.00 C ATOM 102 O TYR A 10 10.112 1.609 -9.580 1.00 0.00 O ATOM 103 CB TYR A 10 10.987 -1.354 -9.599 1.00 0.00 C ATOM 104 CG TYR A 10 12.288 -1.071 -8.882 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.613 -1.733 -7.705 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.191 -0.141 -9.382 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.801 -1.478 -7.046 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.381 0.120 -8.731 1.00 0.00 C ATOM 109 CZ TYR A 10 14.681 -0.551 -7.564 1.00 0.00 C ATOM 110 OH TYR A 10 15.865 -0.293 -6.912 1.00 0.00 O ATOM 0 H TYR A 10 8.672 -1.561 -10.506 1.00 0.00 H new ATOM 0 HA TYR A 10 9.555 -1.181 -8.005 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.825 -2.431 -9.629 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.070 -1.016 -10.632 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.926 -2.460 -7.298 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.959 0.387 -10.295 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.039 -2.001 -6.132 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.073 0.845 -9.134 1.00 0.00 H new ATOM 0 HH TYR A 10 16.371 0.384 -7.408 1.00 0.00 H new ATOM 120 N GLY A 11 10.300 1.100 -7.396 1.00 0.00 N ATOM 121 CA GLY A 11 10.600 2.468 -7.014 1.00 0.00 C ATOM 122 C GLY A 11 9.411 3.168 -6.385 1.00 0.00 C ATOM 123 O GLY A 11 9.569 3.955 -5.452 1.00 0.00 O ATOM 0 H GLY A 11 10.278 0.434 -6.623 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.433 2.471 -6.311 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.922 3.025 -7.894 1.00 0.00 H new ATOM 127 N TRP A 12 8.220 2.882 -6.898 1.00 0.00 N ATOM 128 CA TRP A 12 7.000 3.492 -6.381 1.00 0.00 C ATOM 129 C TRP A 12 6.383 2.631 -5.284 1.00 0.00 C ATOM 130 O TRP A 12 6.647 1.432 -5.203 1.00 0.00 O ATOM 131 CB TRP A 12 5.991 3.700 -7.512 1.00 0.00 C ATOM 132 CG TRP A 12 6.412 4.746 -8.499 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.153 4.554 -9.630 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.117 6.146 -8.442 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.337 5.751 -10.280 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.711 6.743 -9.572 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.408 6.953 -7.548 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.617 8.108 -9.827 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.316 8.308 -7.804 1.00 0.00 C ATOM 140 CH2 TRP A 12 5.917 8.874 -8.936 1.00 0.00 C ATOM 0 H TRP A 12 8.073 2.232 -7.671 1.00 0.00 H new ATOM 0 HA TRP A 12 7.260 4.460 -5.953 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.843 2.755 -8.035 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.029 3.981 -7.084 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.538 3.602 -9.964 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.856 5.880 -11.149 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.941 6.526 -6.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.081 8.547 -10.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.771 8.942 -7.120 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.826 9.936 -9.108 1.00 0.00 H new ATOM 151 N GLU A 13 5.561 3.251 -4.443 1.00 0.00 N ATOM 152 CA GLU A 13 4.908 2.540 -3.351 1.00 0.00 C ATOM 153 C GLU A 13 3.645 3.270 -2.904 1.00 0.00 C ATOM 154 O GLU A 13 3.665 4.477 -2.666 1.00 0.00 O ATOM 155 CB GLU A 13 5.867 2.386 -2.168 1.00 0.00 C ATOM 156 CG GLU A 13 5.315 1.521 -1.046 1.00 0.00 C ATOM 157 CD GLU A 13 5.569 0.043 -1.270 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.502 -0.289 -2.032 1.00 0.00 O ATOM 159 OE2 GLU A 13 4.836 -0.781 -0.686 1.00 0.00 O ATOM 0 H GLU A 13 5.332 4.243 -4.497 1.00 0.00 H new ATOM 0 HA GLU A 13 4.626 1.551 -3.713 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.802 1.953 -2.523 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.103 3.373 -1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.768 1.825 -0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.242 1.692 -0.955 1.00 0.00 H new ATOM 166 N GLU A 14 2.547 2.528 -2.795 1.00 0.00 N ATOM 167 CA GLU A 14 1.274 3.105 -2.378 1.00 0.00 C ATOM 168 C GLU A 14 1.233 3.297 -0.865 1.00 0.00 C ATOM 169 O GLU A 14 1.248 2.328 -0.105 1.00 0.00 O ATOM 170 CB GLU A 14 0.114 2.211 -2.822 1.00 0.00 C ATOM 171 CG GLU A 14 -0.428 2.557 -4.199 1.00 0.00 C ATOM 172 CD GLU A 14 -1.595 1.677 -4.604 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.350 0.586 -5.159 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.752 2.080 -4.366 1.00 0.00 O ATOM 0 H GLU A 14 2.513 1.527 -2.989 1.00 0.00 H new ATOM 0 HA GLU A 14 1.174 4.081 -2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.446 1.173 -2.822 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.693 2.288 -2.093 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.744 3.600 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.370 2.458 -4.935 1.00 0.00 H new ATOM 181 N ALA A 15 1.181 4.553 -0.435 1.00 0.00 N ATOM 182 CA ALA A 15 1.136 4.872 0.987 1.00 0.00 C ATOM 183 C ALA A 15 -0.059 5.761 1.312 1.00 0.00 C ATOM 184 O ALA A 15 -0.307 6.758 0.633 1.00 0.00 O ATOM 185 CB ALA A 15 2.431 5.547 1.417 1.00 0.00 C ATOM 0 H ALA A 15 1.169 5.366 -1.051 1.00 0.00 H new ATOM 0 HA ALA A 15 1.023 3.940 1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.384 5.780 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.270 4.877 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.567 6.468 0.850 1.00 0.00 H new ATOM 191 N TYR A 16 -0.798 5.394 2.353 1.00 0.00 N ATOM 192 CA TYR A 16 -1.970 6.156 2.767 1.00 0.00 C ATOM 193 C TYR A 16 -1.665 6.996 4.003 1.00 0.00 C ATOM 194 O TYR A 16 -0.675 6.765 4.697 1.00 0.00 O ATOM 195 CB TYR A 16 -3.141 5.215 3.052 1.00 0.00 C ATOM 196 CG TYR A 16 -3.516 4.341 1.877 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.641 3.376 1.396 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.747 4.481 1.247 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.979 2.575 0.322 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.095 3.684 0.173 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.207 2.733 -0.286 1.00 0.00 C ATOM 202 OH TYR A 16 -4.549 1.937 -1.355 1.00 0.00 O ATOM 0 H TYR A 16 -0.606 4.572 2.926 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.242 6.827 1.952 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.887 4.579 3.900 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.008 5.807 3.345 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.679 3.249 1.870 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.444 5.226 1.603 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.286 1.830 -0.039 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.056 3.805 -0.304 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.447 2.175 -1.666 1.00 0.00 H new ATOM 212 N THR A 17 -2.524 7.974 4.272 1.00 0.00 N ATOM 213 CA THR A 17 -2.349 8.850 5.424 1.00 0.00 C ATOM 214 C THR A 17 -3.286 8.459 6.560 1.00 0.00 C ATOM 215 O THR A 17 -4.270 7.751 6.350 1.00 0.00 O ATOM 216 CB THR A 17 -2.599 10.324 5.051 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.949 10.495 4.607 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.640 10.777 3.961 1.00 0.00 C ATOM 0 H THR A 17 -3.348 8.180 3.707 1.00 0.00 H new ATOM 0 HA THR A 17 -1.316 8.736 5.754 1.00 0.00 H new ATOM 0 HB THR A 17 -2.429 10.934 5.938 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.100 11.435 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.836 11.821 3.715 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.614 10.674 4.313 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.782 10.162 3.073 1.00 0.00 H new ATOM 226 N ALA A 18 -2.974 8.925 7.765 1.00 0.00 N ATOM 227 CA ALA A 18 -3.790 8.626 8.935 1.00 0.00 C ATOM 228 C ALA A 18 -5.267 8.886 8.655 1.00 0.00 C ATOM 229 O ALA A 18 -6.142 8.277 9.271 1.00 0.00 O ATOM 230 CB ALA A 18 -3.325 9.448 10.128 1.00 0.00 C ATOM 0 H ALA A 18 -2.162 9.511 7.956 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.671 7.568 9.169 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.944 9.214 10.994 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.285 9.210 10.350 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.413 10.509 9.895 1.00 0.00 H new ATOM 236 N ASP A 19 -5.536 9.794 7.724 1.00 0.00 N ATOM 237 CA ASP A 19 -6.908 10.134 7.362 1.00 0.00 C ATOM 238 C ASP A 19 -7.516 9.059 6.467 1.00 0.00 C ATOM 239 O ASP A 19 -8.698 8.736 6.583 1.00 0.00 O ATOM 240 CB ASP A 19 -6.949 11.489 6.654 1.00 0.00 C ATOM 241 CG ASP A 19 -8.220 11.683 5.850 1.00 0.00 C ATOM 242 OD1 ASP A 19 -8.319 11.105 4.747 1.00 0.00 O ATOM 243 OD2 ASP A 19 -9.116 12.412 6.324 1.00 0.00 O ATOM 0 H ASP A 19 -4.823 10.308 7.206 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.496 10.193 8.278 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.865 12.285 7.394 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.087 11.577 5.993 1.00 0.00 H new ATOM 248 N GLY A 20 -6.700 8.509 5.573 1.00 0.00 N ATOM 249 CA GLY A 20 -7.177 7.477 4.670 1.00 0.00 C ATOM 250 C GLY A 20 -6.770 7.733 3.232 1.00 0.00 C ATOM 251 O GLY A 20 -6.739 6.811 2.416 1.00 0.00 O ATOM 0 H GLY A 20 -5.718 8.759 5.458 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.786 6.511 4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.264 7.418 4.732 1.00 0.00 H new ATOM 255 N ILE A 21 -6.461 8.986 2.920 1.00 0.00 N ATOM 256 CA ILE A 21 -6.055 9.360 1.571 1.00 0.00 C ATOM 257 C ILE A 21 -4.923 8.469 1.071 1.00 0.00 C ATOM 258 O ILE A 21 -4.172 7.898 1.862 1.00 0.00 O ATOM 259 CB ILE A 21 -5.604 10.830 1.505 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.710 11.750 2.026 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.224 11.205 0.080 1.00 0.00 C ATOM 262 CD1 ILE A 21 -8.024 11.590 1.294 1.00 0.00 C ATOM 0 H ILE A 21 -6.484 9.760 3.583 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.928 9.228 0.931 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.726 10.953 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.867 11.551 3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.380 12.785 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.907 12.248 0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.407 10.568 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.085 11.069 -0.574 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.761 12.273 1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.882 11.817 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.377 10.564 1.400 1.00 0.00 H new ATOM 274 N LYS A 22 -4.804 8.356 -0.248 1.00 0.00 N ATOM 275 CA LYS A 22 -3.762 7.538 -0.855 1.00 0.00 C ATOM 276 C LYS A 22 -2.887 8.373 -1.785 1.00 0.00 C ATOM 277 O LYS A 22 -3.391 9.152 -2.594 1.00 0.00 O ATOM 278 CB LYS A 22 -4.384 6.375 -1.632 1.00 0.00 C ATOM 279 CG LYS A 22 -3.366 5.516 -2.361 1.00 0.00 C ATOM 280 CD LYS A 22 -3.116 6.023 -3.771 1.00 0.00 C ATOM 281 CE LYS A 22 -4.234 5.612 -4.717 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.334 4.132 -4.849 1.00 0.00 N ATOM 0 H LYS A 22 -5.417 8.821 -0.917 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.137 7.140 -0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.948 5.748 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.096 6.772 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.429 5.509 -1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.720 4.486 -2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.030 7.109 -3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.166 5.632 -4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.182 6.009 -4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.060 6.053 -5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.324 3.872 -5.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.527 3.685 -4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.220 3.804 -4.415 1.00 0.00 H new ATOM 296 N TYR A 23 -1.575 8.205 -1.664 1.00 0.00 N ATOM 297 CA TYR A 23 -0.630 8.945 -2.493 1.00 0.00 C ATOM 298 C TYR A 23 0.487 8.033 -2.992 1.00 0.00 C ATOM 299 O TYR A 23 0.727 6.963 -2.432 1.00 0.00 O ATOM 300 CB TYR A 23 -0.036 10.115 -1.707 1.00 0.00 C ATOM 301 CG TYR A 23 0.787 9.686 -0.514 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.177 9.305 0.676 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.175 9.663 -0.575 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.926 8.913 1.769 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.932 9.271 0.513 1.00 0.00 C ATOM 306 CZ TYR A 23 2.302 8.898 1.682 1.00 0.00 C ATOM 307 OH TYR A 23 3.053 8.508 2.768 1.00 0.00 O ATOM 0 H TYR A 23 -1.141 7.563 -1.000 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.170 9.334 -3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.588 10.710 -2.374 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.845 10.761 -1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.901 9.316 0.747 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.671 9.957 -1.488 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.437 8.620 2.686 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.010 9.257 0.448 1.00 0.00 H new ATOM 0 HH TYR A 23 4.005 8.553 2.540 1.00 0.00 H new ATOM 317 N PHE A 24 1.168 8.466 -4.047 1.00 0.00 N ATOM 318 CA PHE A 24 2.260 7.690 -4.623 1.00 0.00 C ATOM 319 C PHE A 24 3.609 8.325 -4.297 1.00 0.00 C ATOM 320 O PHE A 24 3.818 9.517 -4.526 1.00 0.00 O ATOM 321 CB PHE A 24 2.090 7.577 -6.139 1.00 0.00 C ATOM 322 CG PHE A 24 0.797 6.935 -6.551 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.398 7.631 -6.460 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.775 5.635 -7.030 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.589 7.042 -6.838 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.413 5.040 -7.410 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.597 5.745 -7.314 1.00 0.00 C ATOM 0 H PHE A 24 0.983 9.350 -4.521 1.00 0.00 H new ATOM 0 HA PHE A 24 2.233 6.692 -4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.148 8.573 -6.578 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.919 7.000 -6.548 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.398 8.645 -6.089 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.698 5.080 -7.107 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.513 7.595 -6.761 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.416 4.026 -7.781 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.527 5.283 -7.610 1.00 0.00 H new ATOM 337 N ILE A 25 4.521 7.520 -3.760 1.00 0.00 N ATOM 338 CA ILE A 25 5.849 8.003 -3.403 1.00 0.00 C ATOM 339 C ILE A 25 6.935 7.125 -4.016 1.00 0.00 C ATOM 340 O ILE A 25 6.840 5.899 -3.998 1.00 0.00 O ATOM 341 CB ILE A 25 6.040 8.046 -1.876 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.368 8.721 -1.525 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.984 6.642 -1.295 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.506 9.056 -0.056 1.00 0.00 C ATOM 0 H ILE A 25 4.364 6.532 -3.563 1.00 0.00 H new ATOM 0 HA ILE A 25 5.935 9.014 -3.800 1.00 0.00 H new ATOM 0 HB ILE A 25 5.230 8.631 -1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.188 8.066 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.467 9.636 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.121 6.690 -0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.016 6.194 -1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.775 6.035 -1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.471 9.532 0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.707 9.736 0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.440 8.142 0.534 1.00 0.00 H new ATOM 356 N ASN A 26 7.969 7.763 -4.555 1.00 0.00 N ATOM 357 CA ASN A 26 9.076 7.040 -5.172 1.00 0.00 C ATOM 358 C ASN A 26 10.333 7.133 -4.313 1.00 0.00 C ATOM 359 O ASN A 26 11.060 8.126 -4.363 1.00 0.00 O ATOM 360 CB ASN A 26 9.358 7.594 -6.570 1.00 0.00 C ATOM 361 CG ASN A 26 10.191 6.645 -7.411 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.222 6.145 -6.963 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.745 6.394 -8.636 1.00 0.00 N ATOM 0 H ASN A 26 8.064 8.778 -4.577 1.00 0.00 H new ATOM 0 HA ASN A 26 8.791 5.991 -5.255 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.413 7.791 -7.077 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.877 8.548 -6.482 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.263 5.763 -9.248 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.884 6.832 -8.965 1.00 0.00 H new ATOM 370 N HIS A 27 10.583 6.093 -3.524 1.00 0.00 N ATOM 371 CA HIS A 27 11.753 6.056 -2.655 1.00 0.00 C ATOM 372 C HIS A 27 13.026 6.349 -3.443 1.00 0.00 C ATOM 373 O HIS A 27 13.853 7.161 -3.028 1.00 0.00 O ATOM 374 CB HIS A 27 11.865 4.693 -1.971 1.00 0.00 C ATOM 375 CG HIS A 27 10.697 4.366 -1.093 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.556 4.858 0.187 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.610 3.591 -1.318 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.434 4.400 0.713 1.00 0.00 C ATOM 379 NE2 HIS A 27 8.841 3.629 -0.181 1.00 0.00 N ATOM 0 H HIS A 27 9.991 5.265 -3.469 1.00 0.00 H new ATOM 0 HA HIS A 27 11.633 6.827 -1.894 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.964 3.920 -2.733 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.776 4.669 -1.373 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.389 3.045 -2.223 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.065 4.618 1.704 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.955 3.141 -0.048 1.00 0.00 H new ATOM 387 N VAL A 28 13.177 5.682 -4.583 1.00 0.00 N ATOM 388 CA VAL A 28 14.348 5.870 -5.430 1.00 0.00 C ATOM 389 C VAL A 28 14.722 7.345 -5.531 1.00 0.00 C ATOM 390 O VAL A 28 15.900 7.703 -5.490 1.00 0.00 O ATOM 391 CB VAL A 28 14.111 5.315 -6.847 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.397 5.358 -7.660 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.562 3.898 -6.779 1.00 0.00 C ATOM 0 H VAL A 28 12.502 5.006 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 28 15.166 5.321 -4.964 1.00 0.00 H new ATOM 0 HB VAL A 28 13.373 5.943 -7.345 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.210 4.962 -8.658 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.744 6.388 -7.738 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.159 4.755 -7.167 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.400 3.522 -7.789 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.275 3.256 -6.262 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.616 3.900 -6.237 1.00 0.00 H new ATOM 403 N THR A 29 13.712 8.199 -5.661 1.00 0.00 N ATOM 404 CA THR A 29 13.933 9.635 -5.768 1.00 0.00 C ATOM 405 C THR A 29 13.149 10.393 -4.703 1.00 0.00 C ATOM 406 O THR A 29 12.876 11.584 -4.851 1.00 0.00 O ATOM 407 CB THR A 29 13.533 10.164 -7.158 1.00 0.00 C ATOM 408 OG1 THR A 29 12.244 9.657 -7.522 1.00 0.00 O ATOM 409 CG2 THR A 29 14.557 9.759 -8.207 1.00 0.00 C ATOM 0 H THR A 29 12.731 7.920 -5.695 1.00 0.00 H new ATOM 0 HA THR A 29 15.000 9.802 -5.618 1.00 0.00 H new ATOM 0 HB THR A 29 13.496 11.252 -7.111 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.559 10.327 -7.316 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.253 10.144 -9.180 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.531 10.170 -7.942 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.622 8.672 -8.251 1.00 0.00 H new ATOM 417 N GLN A 30 12.790 9.695 -3.630 1.00 0.00 N ATOM 418 CA GLN A 30 12.037 10.305 -2.540 1.00 0.00 C ATOM 419 C GLN A 30 11.067 11.356 -3.070 1.00 0.00 C ATOM 420 O GLN A 30 10.949 12.446 -2.509 1.00 0.00 O ATOM 421 CB GLN A 30 12.990 10.938 -1.525 1.00 0.00 C ATOM 422 CG GLN A 30 13.667 9.927 -0.614 1.00 0.00 C ATOM 423 CD GLN A 30 14.973 9.410 -1.185 1.00 0.00 C ATOM 424 OE1 GLN A 30 15.482 9.934 -2.176 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.523 8.375 -0.561 1.00 0.00 N ATOM 0 H GLN A 30 13.008 8.708 -3.492 1.00 0.00 H new ATOM 0 HA GLN A 30 11.461 9.522 -2.047 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.754 11.502 -2.059 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.436 11.651 -0.914 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.856 10.387 0.356 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.992 9.088 -0.443 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.067 7.972 0.257 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.402 7.983 -0.900 1.00 0.00 H new ATOM 434 N THR A 31 10.374 11.022 -4.154 1.00 0.00 N ATOM 435 CA THR A 31 9.415 11.937 -4.760 1.00 0.00 C ATOM 436 C THR A 31 7.995 11.630 -4.299 1.00 0.00 C ATOM 437 O THR A 31 7.567 10.476 -4.297 1.00 0.00 O ATOM 438 CB THR A 31 9.470 11.869 -6.298 1.00 0.00 C ATOM 439 OG1 THR A 31 10.831 11.890 -6.742 1.00 0.00 O ATOM 440 CG2 THR A 31 8.711 13.033 -6.918 1.00 0.00 C ATOM 0 H THR A 31 10.459 10.124 -4.630 1.00 0.00 H new ATOM 0 HA THR A 31 9.689 12.942 -4.438 1.00 0.00 H new ATOM 0 HB THR A 31 9.000 10.938 -6.615 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.428 11.919 -5.965 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.764 12.964 -8.005 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.668 12.997 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.157 13.973 -6.592 1.00 0.00 H new ATOM 448 N THR A 32 7.267 12.672 -3.908 1.00 0.00 N ATOM 449 CA THR A 32 5.894 12.514 -3.445 1.00 0.00 C ATOM 450 C THR A 32 4.907 13.129 -4.429 1.00 0.00 C ATOM 451 O THR A 32 4.879 14.345 -4.617 1.00 0.00 O ATOM 452 CB THR A 32 5.691 13.159 -2.061 1.00 0.00 C ATOM 453 OG1 THR A 32 6.051 14.544 -2.108 1.00 0.00 O ATOM 454 CG2 THR A 32 6.525 12.449 -1.005 1.00 0.00 C ATOM 0 H THR A 32 7.606 13.634 -3.903 1.00 0.00 H new ATOM 0 HA THR A 32 5.707 11.443 -3.370 1.00 0.00 H new ATOM 0 HB THR A 32 4.639 13.066 -1.793 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.907 14.889 -3.014 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.365 12.922 -0.036 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.228 11.402 -0.951 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.580 12.514 -1.271 1.00 0.00 H new ATOM 462 N SER A 33 4.097 12.282 -5.056 1.00 0.00 N ATOM 463 CA SER A 33 3.109 12.743 -6.025 1.00 0.00 C ATOM 464 C SER A 33 1.865 11.861 -5.993 1.00 0.00 C ATOM 465 O SER A 33 1.896 10.743 -5.480 1.00 0.00 O ATOM 466 CB SER A 33 3.709 12.748 -7.433 1.00 0.00 C ATOM 467 OG SER A 33 4.970 13.394 -7.447 1.00 0.00 O ATOM 0 H SER A 33 4.105 11.272 -4.910 1.00 0.00 H new ATOM 0 HA SER A 33 2.820 13.759 -5.757 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.818 11.724 -7.789 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.030 13.254 -8.119 1.00 0.00 H new ATOM 0 HG SER A 33 5.333 13.383 -8.357 1.00 0.00 H new ATOM 473 N TRP A 34 0.771 12.373 -6.545 1.00 0.00 N ATOM 474 CA TRP A 34 -0.485 11.633 -6.581 1.00 0.00 C ATOM 475 C TRP A 34 -0.885 11.308 -8.016 1.00 0.00 C ATOM 476 O TRP A 34 -1.508 12.124 -8.696 1.00 0.00 O ATOM 477 CB TRP A 34 -1.594 12.437 -5.899 1.00 0.00 C ATOM 478 CG TRP A 34 -1.093 13.332 -4.806 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.244 14.393 -4.941 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.408 13.242 -3.413 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.012 14.968 -3.715 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.715 14.281 -2.761 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.208 12.386 -2.652 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.800 14.484 -1.386 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.291 12.588 -1.287 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.591 13.631 -0.666 1.00 0.00 C ATOM 0 H TRP A 34 0.728 13.298 -6.974 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.341 10.696 -6.043 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.107 13.041 -6.647 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.331 11.748 -5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.182 14.730 -5.874 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.587 15.776 -3.543 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.752 11.580 -3.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.261 15.286 -0.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.906 11.931 -0.689 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.678 13.764 0.402 1.00 0.00 H new ATOM 497 N ILE A 35 -0.524 10.113 -8.470 1.00 0.00 N ATOM 498 CA ILE A 35 -0.847 9.681 -9.824 1.00 0.00 C ATOM 499 C ILE A 35 -0.799 8.161 -9.943 1.00 0.00 C ATOM 500 O ILE A 35 -0.353 7.470 -9.026 1.00 0.00 O ATOM 501 CB ILE A 35 0.116 10.296 -10.856 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.535 10.362 -10.286 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.361 11.681 -11.267 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.591 10.663 -11.326 1.00 0.00 C ATOM 0 H ILE A 35 -0.008 9.427 -7.920 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.859 10.027 -10.032 1.00 0.00 H new ATOM 0 HB ILE A 35 0.130 9.661 -11.742 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.571 11.128 -9.511 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.770 9.412 -9.806 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.330 12.102 -11.997 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.355 11.607 -11.709 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.401 12.327 -10.390 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.571 10.695 -10.851 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.583 9.885 -12.089 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.381 11.627 -11.789 1.00 0.00 H new ATOM 516 N HIS A 36 -1.259 7.647 -11.079 1.00 0.00 N ATOM 517 CA HIS A 36 -1.267 6.208 -11.319 1.00 0.00 C ATOM 518 C HIS A 36 -0.330 5.844 -12.466 1.00 0.00 C ATOM 519 O HIS A 36 -0.734 5.757 -13.626 1.00 0.00 O ATOM 520 CB HIS A 36 -2.685 5.729 -11.631 1.00 0.00 C ATOM 521 CG HIS A 36 -2.843 4.241 -11.564 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.986 3.552 -10.379 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.881 3.310 -12.546 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.104 2.261 -10.634 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.044 2.088 -11.942 1.00 0.00 N ATOM 0 H HIS A 36 -1.631 8.205 -11.848 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.916 5.712 -10.414 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.379 6.192 -10.929 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.964 6.071 -12.627 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -2.798 3.494 -13.607 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.228 1.480 -9.898 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.108 1.192 -12.425 1.00 0.00 H new ATOM 533 N PRO A 37 0.953 5.627 -12.138 1.00 0.00 N ATOM 534 CA PRO A 37 1.974 5.270 -13.127 1.00 0.00 C ATOM 535 C PRO A 37 1.776 3.863 -13.682 1.00 0.00 C ATOM 536 O PRO A 37 2.577 3.382 -14.483 1.00 0.00 O ATOM 537 CB PRO A 37 3.280 5.352 -12.334 1.00 0.00 C ATOM 538 CG PRO A 37 2.879 5.122 -10.918 1.00 0.00 C ATOM 539 CD PRO A 37 1.504 5.714 -10.775 1.00 0.00 C ATOM 0 HA PRO A 37 1.946 5.926 -13.997 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.995 4.601 -12.670 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.758 6.324 -12.457 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.872 4.058 -10.682 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.581 5.596 -10.232 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.899 5.157 -10.060 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.545 6.745 -10.423 1.00 0.00 H new ATOM 547 N VAL A 38 0.702 3.208 -13.252 1.00 0.00 N ATOM 548 CA VAL A 38 0.398 1.856 -13.707 1.00 0.00 C ATOM 549 C VAL A 38 -0.770 1.856 -14.686 1.00 0.00 C ATOM 550 O VAL A 38 -1.900 1.534 -14.320 1.00 0.00 O ATOM 551 CB VAL A 38 0.062 0.928 -12.525 1.00 0.00 C ATOM 552 CG1 VAL A 38 -0.269 -0.471 -13.021 1.00 0.00 C ATOM 553 CG2 VAL A 38 1.215 0.891 -11.533 1.00 0.00 C ATOM 0 H VAL A 38 0.028 3.592 -12.589 1.00 0.00 H new ATOM 0 HA VAL A 38 1.290 1.483 -14.210 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.816 1.323 -12.014 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.504 -1.112 -12.171 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.128 -0.426 -13.690 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.588 -0.879 -13.558 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.961 0.231 -10.704 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.111 0.520 -12.030 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.400 1.896 -11.153 1.00 0.00 H new ATOM 563 N MET A 39 -0.489 2.220 -15.934 1.00 0.00 N ATOM 564 CA MET A 39 -1.518 2.260 -16.967 1.00 0.00 C ATOM 565 C MET A 39 -1.039 1.565 -18.238 1.00 0.00 C ATOM 566 O MET A 39 -0.193 2.089 -18.962 1.00 0.00 O ATOM 567 CB MET A 39 -1.902 3.708 -17.278 1.00 0.00 C ATOM 568 CG MET A 39 -3.087 3.832 -18.222 1.00 0.00 C ATOM 569 SD MET A 39 -2.600 3.772 -19.958 1.00 0.00 S ATOM 570 CE MET A 39 -2.313 5.509 -20.289 1.00 0.00 C ATOM 0 H MET A 39 0.441 2.491 -16.254 1.00 0.00 H new ATOM 0 HA MET A 39 -2.395 1.731 -16.593 1.00 0.00 H new ATOM 0 HB2 MET A 39 -2.135 4.222 -16.345 1.00 0.00 H new ATOM 0 HB3 MET A 39 -1.044 4.217 -17.716 1.00 0.00 H new ATOM 0 HG2 MET A 39 -3.794 3.028 -18.019 1.00 0.00 H new ATOM 0 HG3 MET A 39 -3.606 4.770 -18.026 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.004 5.635 -21.327 1.00 0.00 H new ATOM 0 HE2 MET A 39 -3.231 6.069 -20.113 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.529 5.880 -19.629 1.00 0.00 H new ATOM 580 N SER A 40 -1.584 0.382 -18.502 1.00 0.00 N ATOM 581 CA SER A 40 -1.209 -0.387 -19.683 1.00 0.00 C ATOM 582 C SER A 40 -2.078 -1.633 -19.818 1.00 0.00 C ATOM 583 O SER A 40 -2.882 -1.940 -18.939 1.00 0.00 O ATOM 584 CB SER A 40 0.266 -0.785 -19.611 1.00 0.00 C ATOM 585 OG SER A 40 0.715 -1.304 -20.850 1.00 0.00 O ATOM 0 H SER A 40 -2.287 -0.065 -17.914 1.00 0.00 H new ATOM 0 HA SER A 40 -1.366 0.241 -20.560 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.867 0.082 -19.337 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.407 -1.530 -18.828 1.00 0.00 H new ATOM 0 HG SER A 40 1.661 -1.549 -20.778 1.00 0.00 H new TER 591 SER A 40