USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 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 17 TYR OH : rot -48:sc= 1.8 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 1 ASN N :NH3+ -114:sc= 0.0727 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 6 ASN : amide:sc= -4.18 K(o=-4.2,f=-5.6) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 0.039 (180deg=0.0139) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.081 F(o=-0.84,f=-0.081) USER MOD Single : A 16 TYR OH : rot 130:sc= 0.00221 USER MOD Single : A 18 SER OG : rot 160:sc= 0.833 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 130:sc= 0.0397 USER MOD Single : A 32 ASN : amide:sc= -0.321 K(o=-0.32,f=-1.4) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0.061) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 44 ASN : amide:sc= -0.407 K(o=-0.41,f=-2.1) USER MOD Single : A 48 SER OG : rot 103:sc= 0.0576 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 0.224 1.163 -1.311 1.00 0.00 N ATOM 2 CA ASN A 1 -0.120 0.465 -2.544 1.00 0.00 C ATOM 3 C ASN A 1 0.359 -0.983 -2.502 1.00 0.00 C ATOM 4 O ASN A 1 1.205 -1.343 -1.683 1.00 0.00 O ATOM 5 CB ASN A 1 0.493 1.183 -3.748 1.00 0.00 C ATOM 6 CG ASN A 1 -0.160 0.779 -5.056 1.00 0.00 C ATOM 7 OD1 ASN A 1 0.414 0.028 -5.844 1.00 0.00 O ATOM 8 ND2 ASN A 1 -1.368 1.278 -5.292 1.00 0.00 N ATOM 0 H1 ASN A 1 -0.646 1.413 -0.799 1.00 0.00 H new ATOM 0 H2 ASN A 1 0.811 0.545 -0.715 1.00 0.00 H new ATOM 0 H3 ASN A 1 0.753 2.029 -1.538 1.00 0.00 H new ATOM 0 HA ASN A 1 -1.206 0.466 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 1 0.395 2.260 -3.614 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.560 0.963 -3.794 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -1.858 1.042 -6.155 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -1.806 1.897 -4.610 1.00 0.00 H new ATOM 15 N ARG A 2 -0.186 -1.807 -3.391 1.00 0.00 N ATOM 16 CA ARG A 2 0.186 -3.215 -3.455 1.00 0.00 C ATOM 17 C ARG A 2 0.893 -3.531 -4.769 1.00 0.00 C ATOM 18 O ARG A 2 0.352 -3.295 -5.850 1.00 0.00 O ATOM 19 CB ARG A 2 -1.054 -4.099 -3.305 1.00 0.00 C ATOM 20 CG ARG A 2 -1.379 -4.451 -1.862 1.00 0.00 C ATOM 21 CD ARG A 2 -2.505 -5.470 -1.778 1.00 0.00 C ATOM 22 NE ARG A 2 -2.704 -5.955 -0.415 1.00 0.00 N ATOM 23 CZ ARG A 2 -3.355 -7.075 -0.121 1.00 0.00 C ATOM 24 NH1 ARG A 2 -3.866 -7.822 -1.090 1.00 0.00 N ATOM 25 NH2 ARG A 2 -3.495 -7.450 1.144 1.00 0.00 N ATOM 0 H ARG A 2 -0.886 -1.524 -4.076 1.00 0.00 H new ATOM 0 HA ARG A 2 0.873 -3.421 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.910 -3.589 -3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.905 -5.019 -3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.489 -4.849 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.662 -3.548 -1.321 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.429 -5.020 -2.141 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.282 -6.312 -2.433 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.322 -5.404 0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.760 -7.537 -2.064 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.365 -8.682 -0.862 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.103 -6.878 1.892 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.995 -8.310 1.369 1.00 0.00 H new ATOM 39 N LEU A 3 2.105 -4.066 -4.669 1.00 0.00 N ATOM 40 CA LEU A 3 2.887 -4.415 -5.850 1.00 0.00 C ATOM 41 C LEU A 3 2.193 -5.504 -6.661 1.00 0.00 C ATOM 42 O LEU A 3 1.679 -6.475 -6.105 1.00 0.00 O ATOM 43 CB LEU A 3 4.286 -4.880 -5.441 1.00 0.00 C ATOM 44 CG LEU A 3 5.422 -4.512 -6.395 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.766 -4.903 -5.801 1.00 0.00 C ATOM 46 CD2 LEU A 3 5.221 -5.179 -7.748 1.00 0.00 C ATOM 0 H LEU A 3 2.567 -4.268 -3.782 1.00 0.00 H new ATOM 0 HA LEU A 3 2.975 -3.525 -6.473 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.513 -4.463 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.269 -5.964 -5.330 1.00 0.00 H new ATOM 0 HG LEU A 3 5.412 -3.432 -6.540 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.563 -4.633 -6.494 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.913 -4.378 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.787 -5.978 -5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.039 -4.905 -8.414 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.203 -6.261 -7.621 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.276 -4.849 -8.180 1.00 0.00 H new ATOM 58 N CYS A 4 2.184 -5.338 -7.980 1.00 0.00 N ATOM 59 CA CYS A 4 1.555 -6.307 -8.869 1.00 0.00 C ATOM 60 C CYS A 4 2.594 -6.978 -9.763 1.00 0.00 C ATOM 61 O CYS A 4 3.102 -6.373 -10.708 1.00 0.00 O ATOM 62 CB CYS A 4 0.490 -5.625 -9.729 1.00 0.00 C ATOM 63 SG CYS A 4 -0.904 -6.707 -10.182 1.00 0.00 S ATOM 0 H CYS A 4 2.606 -4.541 -8.456 1.00 0.00 H new ATOM 0 HA CYS A 4 1.081 -7.072 -8.255 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.104 -4.759 -9.192 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.958 -5.252 -10.640 1.00 0.00 H new ATOM 68 N THR A 5 2.905 -8.235 -9.459 1.00 0.00 N ATOM 69 CA THR A 5 3.883 -8.988 -10.234 1.00 0.00 C ATOM 70 C THR A 5 3.846 -10.469 -9.874 1.00 0.00 C ATOM 71 O THR A 5 3.287 -10.854 -8.848 1.00 0.00 O ATOM 72 CB THR A 5 5.310 -8.453 -10.010 1.00 0.00 C ATOM 73 OG1 THR A 5 6.223 -9.104 -10.901 1.00 0.00 O ATOM 74 CG2 THR A 5 5.753 -8.675 -8.572 1.00 0.00 C ATOM 0 H THR A 5 2.494 -8.752 -8.682 1.00 0.00 H new ATOM 0 HA THR A 5 3.617 -8.864 -11.284 1.00 0.00 H new ATOM 0 HB THR A 5 5.307 -7.382 -10.211 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.128 -8.757 -10.753 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.764 -8.289 -8.439 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.074 -8.154 -7.897 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.740 -9.742 -8.348 1.00 0.00 H new ATOM 82 N ASN A 6 4.446 -11.295 -10.724 1.00 0.00 N ATOM 83 CA ASN A 6 4.481 -12.735 -10.495 1.00 0.00 C ATOM 84 C ASN A 6 5.918 -13.249 -10.485 1.00 0.00 C ATOM 85 O ASN A 6 6.772 -12.753 -11.221 1.00 0.00 O ATOM 86 CB ASN A 6 3.674 -13.464 -11.571 1.00 0.00 C ATOM 87 CG ASN A 6 3.655 -14.966 -11.361 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.729 -15.447 -10.231 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.554 -15.714 -12.454 1.00 0.00 N ATOM 0 H ASN A 6 4.915 -10.992 -11.578 1.00 0.00 H new ATOM 0 HA ASN A 6 4.036 -12.934 -9.520 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.651 -13.087 -11.572 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.097 -13.242 -12.551 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.535 -16.731 -12.376 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.495 -15.272 -13.371 1.00 0.00 H new ATOM 96 N CYS A 7 6.178 -14.248 -9.648 1.00 0.00 N ATOM 97 CA CYS A 7 7.510 -14.831 -9.541 1.00 0.00 C ATOM 98 C CYS A 7 7.953 -15.421 -10.877 1.00 0.00 C ATOM 99 O CYS A 7 9.129 -15.359 -11.236 1.00 0.00 O ATOM 100 CB CYS A 7 7.531 -15.913 -8.460 1.00 0.00 C ATOM 101 SG CYS A 7 9.098 -16.836 -8.363 1.00 0.00 S ATOM 0 H CYS A 7 5.483 -14.671 -9.033 1.00 0.00 H new ATOM 0 HA CYS A 7 8.206 -14.039 -9.265 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.334 -15.450 -7.493 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.719 -16.615 -8.648 1.00 0.00 H new ATOM 106 N CYS A 8 7.004 -15.995 -11.608 1.00 0.00 N ATOM 107 CA CYS A 8 7.295 -16.597 -12.904 1.00 0.00 C ATOM 108 C CYS A 8 7.712 -15.535 -13.916 1.00 0.00 C ATOM 109 O CYS A 8 8.778 -15.627 -14.525 1.00 0.00 O ATOM 110 CB CYS A 8 6.073 -17.359 -13.421 1.00 0.00 C ATOM 111 SG CYS A 8 6.452 -18.575 -14.723 1.00 0.00 S ATOM 0 H CYS A 8 6.026 -16.056 -11.325 1.00 0.00 H new ATOM 0 HA CYS A 8 8.122 -17.295 -12.775 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.598 -17.873 -12.585 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.348 -16.643 -13.808 1.00 0.00 H new ATOM 116 N ALA A 9 6.864 -14.526 -14.091 1.00 0.00 N ATOM 117 CA ALA A 9 7.146 -13.445 -15.027 1.00 0.00 C ATOM 118 C ALA A 9 7.792 -12.260 -14.319 1.00 0.00 C ATOM 119 O ALA A 9 7.588 -11.109 -14.702 1.00 0.00 O ATOM 120 CB ALA A 9 5.868 -13.010 -15.730 1.00 0.00 C ATOM 0 H ALA A 9 5.976 -14.435 -13.597 1.00 0.00 H new ATOM 0 HA ALA A 9 7.850 -13.816 -15.772 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.093 -12.202 -16.426 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.448 -13.854 -16.277 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.147 -12.662 -14.991 1.00 0.00 H new ATOM 126 N GLY A 10 8.574 -12.550 -13.283 1.00 0.00 N ATOM 127 CA GLY A 10 9.238 -11.497 -12.537 1.00 0.00 C ATOM 128 C GLY A 10 10.525 -11.043 -13.196 1.00 0.00 C ATOM 129 O GLY A 10 10.565 -10.819 -14.406 1.00 0.00 O ATOM 0 H GLY A 10 8.759 -13.495 -12.947 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.564 -10.646 -12.438 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.455 -11.851 -11.529 1.00 0.00 H new ATOM 133 N ARG A 11 11.580 -10.905 -12.399 1.00 0.00 N ATOM 134 CA ARG A 11 12.874 -10.472 -12.912 1.00 0.00 C ATOM 135 C ARG A 11 13.995 -11.355 -12.374 1.00 0.00 C ATOM 136 O ARG A 11 14.164 -11.494 -11.162 1.00 0.00 O ATOM 137 CB ARG A 11 13.134 -9.013 -12.534 1.00 0.00 C ATOM 138 CG ARG A 11 12.053 -8.058 -13.015 1.00 0.00 C ATOM 139 CD ARG A 11 12.422 -7.424 -14.347 1.00 0.00 C ATOM 140 NE ARG A 11 13.399 -6.350 -14.191 1.00 0.00 N ATOM 141 CZ ARG A 11 13.700 -5.485 -15.153 1.00 0.00 C ATOM 142 NH1 ARG A 11 13.103 -5.567 -16.334 1.00 0.00 N ATOM 143 NH2 ARG A 11 14.600 -4.534 -14.934 1.00 0.00 N ATOM 0 H ARG A 11 11.564 -11.087 -11.395 1.00 0.00 H new ATOM 0 HA ARG A 11 12.854 -10.561 -13.998 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.218 -8.937 -11.450 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.092 -8.704 -12.951 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.110 -8.595 -13.115 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.898 -7.278 -12.270 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.826 -8.187 -15.012 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.523 -7.030 -14.822 1.00 0.00 H new ATOM 0 HE ARG A 11 13.876 -6.259 -13.294 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.410 -6.296 -16.506 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.336 -4.901 -17.071 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.061 -4.467 -14.027 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.831 -3.870 -15.673 1.00 0.00 H new ATOM 157 N LYS A 12 14.760 -11.951 -13.282 1.00 0.00 N ATOM 158 CA LYS A 12 15.867 -12.821 -12.900 1.00 0.00 C ATOM 159 C LYS A 12 16.793 -12.120 -11.912 1.00 0.00 C ATOM 160 O LYS A 12 17.354 -11.067 -12.211 1.00 0.00 O ATOM 161 CB LYS A 12 16.656 -13.250 -14.139 1.00 0.00 C ATOM 162 CG LYS A 12 17.760 -14.249 -13.841 1.00 0.00 C ATOM 163 CD LYS A 12 18.544 -14.605 -15.093 1.00 0.00 C ATOM 164 CE LYS A 12 19.690 -13.634 -15.329 1.00 0.00 C ATOM 165 NZ LYS A 12 20.594 -14.096 -16.418 1.00 0.00 N ATOM 0 H LYS A 12 14.634 -11.848 -14.289 1.00 0.00 H new ATOM 0 HA LYS A 12 15.452 -13.706 -12.417 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.969 -13.686 -14.864 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.093 -12.367 -14.605 1.00 0.00 H new ATOM 0 HG2 LYS A 12 18.436 -13.833 -13.094 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.328 -15.153 -13.412 1.00 0.00 H new ATOM 0 HD2 LYS A 12 18.937 -15.618 -15.002 1.00 0.00 H new ATOM 0 HD3 LYS A 12 17.877 -14.598 -15.955 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.288 -12.653 -15.582 1.00 0.00 H new ATOM 0 HE3 LYS A 12 20.261 -13.516 -14.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 21.490 -13.571 -16.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 20.782 -15.113 -16.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 20.142 -13.928 -17.339 1.00 0.00 H new ATOM 179 N GLY A 13 16.950 -12.713 -10.732 1.00 0.00 N ATOM 180 CA GLY A 13 17.811 -12.132 -9.718 1.00 0.00 C ATOM 181 C GLY A 13 17.028 -11.439 -8.621 1.00 0.00 C ATOM 182 O GLY A 13 17.480 -10.439 -8.062 1.00 0.00 O ATOM 0 H GLY A 13 16.496 -13.585 -10.460 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.430 -12.915 -9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.486 -11.416 -10.186 1.00 0.00 H new ATOM 186 N CYS A 14 15.850 -11.970 -8.311 1.00 0.00 N ATOM 187 CA CYS A 14 15.000 -11.395 -7.275 1.00 0.00 C ATOM 188 C CYS A 14 14.208 -12.483 -6.556 1.00 0.00 C ATOM 189 O CYS A 14 14.368 -13.670 -6.837 1.00 0.00 O ATOM 190 CB CYS A 14 14.043 -10.368 -7.883 1.00 0.00 C ATOM 191 SG CYS A 14 14.819 -8.766 -8.271 1.00 0.00 S ATOM 0 H CYS A 14 15.462 -12.798 -8.763 1.00 0.00 H new ATOM 0 HA CYS A 14 15.642 -10.897 -6.548 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.614 -10.782 -8.796 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.218 -10.202 -7.190 1.00 0.00 H new ATOM 196 N ASN A 15 13.351 -12.068 -5.629 1.00 0.00 N ATOM 197 CA ASN A 15 12.533 -13.007 -4.869 1.00 0.00 C ATOM 198 C ASN A 15 11.120 -12.465 -4.678 1.00 0.00 C ATOM 199 O ASN A 15 10.922 -11.262 -4.509 1.00 0.00 O ATOM 200 CB ASN A 15 13.173 -13.287 -3.508 1.00 0.00 C ATOM 201 CG ASN A 15 12.255 -14.070 -2.588 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.730 -15.184 -3.085 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 12.022 -13.677 -1.445 1.00 0.00 N flip ATOM 0 H ASN A 15 13.205 -11.088 -5.386 1.00 0.00 H new ATOM 0 HA ASN A 15 12.473 -13.938 -5.433 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.099 -13.843 -3.652 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.439 -12.343 -3.033 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.448 -12.815 -1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.403 -14.214 -0.837 1.00 0.00 H new ATOM 210 N TYR A 16 10.140 -13.362 -4.704 1.00 0.00 N ATOM 211 CA TYR A 16 8.745 -12.975 -4.536 1.00 0.00 C ATOM 212 C TYR A 16 8.046 -13.880 -3.526 1.00 0.00 C ATOM 213 O TYR A 16 8.055 -15.104 -3.662 1.00 0.00 O ATOM 214 CB TYR A 16 8.012 -13.029 -5.878 1.00 0.00 C ATOM 215 CG TYR A 16 8.633 -12.152 -6.941 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.153 -10.869 -7.179 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.698 -12.605 -7.710 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.716 -10.064 -8.150 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.268 -11.807 -8.682 1.00 0.00 C ATOM 220 CZ TYR A 16 9.774 -10.537 -8.899 1.00 0.00 C ATOM 221 OH TYR A 16 10.338 -9.740 -9.868 1.00 0.00 O ATOM 0 H TYR A 16 10.287 -14.362 -4.840 1.00 0.00 H new ATOM 0 HA TYR A 16 8.722 -11.953 -4.158 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.996 -14.060 -6.233 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.975 -12.727 -5.729 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.325 -10.495 -6.594 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.087 -13.599 -7.544 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.330 -9.070 -8.322 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.096 -12.175 -9.269 1.00 0.00 H new ATOM 0 HH TYR A 16 11.311 -9.723 -9.752 1.00 0.00 H new ATOM 231 N TYR A 17 7.441 -13.270 -2.513 1.00 0.00 N ATOM 232 CA TYR A 17 6.738 -14.019 -1.479 1.00 0.00 C ATOM 233 C TYR A 17 5.255 -13.661 -1.458 1.00 0.00 C ATOM 234 O TYR A 17 4.862 -12.573 -1.878 1.00 0.00 O ATOM 235 CB TYR A 17 7.360 -13.743 -0.108 1.00 0.00 C ATOM 236 CG TYR A 17 6.734 -12.572 0.616 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.739 -11.301 0.056 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.139 -12.738 1.860 1.00 0.00 C ATOM 239 CE1 TYR A 17 6.169 -10.228 0.714 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.565 -11.671 2.525 1.00 0.00 C ATOM 241 CZ TYR A 17 5.582 -10.419 1.948 1.00 0.00 C ATOM 242 OH TYR A 17 5.013 -9.353 2.607 1.00 0.00 O ATOM 0 H TYR A 17 7.423 -12.258 -2.386 1.00 0.00 H new ATOM 0 HA TYR A 17 6.833 -15.080 -1.708 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.265 -14.635 0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.426 -13.554 -0.233 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.196 -11.149 -0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.125 -13.717 2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.183 -9.246 0.265 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.106 -11.817 3.491 1.00 0.00 H new ATOM 0 HH TYR A 17 5.636 -8.596 2.604 1.00 0.00 H new ATOM 252 N SER A 18 4.437 -14.586 -0.966 1.00 0.00 N ATOM 253 CA SER A 18 2.996 -14.370 -0.893 1.00 0.00 C ATOM 254 C SER A 18 2.664 -13.241 0.077 1.00 0.00 C ATOM 255 O SER A 18 3.557 -12.570 0.594 1.00 0.00 O ATOM 256 CB SER A 18 2.289 -15.655 -0.459 1.00 0.00 C ATOM 257 OG SER A 18 2.178 -15.724 0.952 1.00 0.00 O ATOM 0 H SER A 18 4.747 -15.491 -0.612 1.00 0.00 H new ATOM 0 HA SER A 18 2.645 -14.087 -1.885 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.296 -15.697 -0.908 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.842 -16.520 -0.826 1.00 0.00 H new ATOM 0 HG SER A 18 1.469 -16.356 1.194 1.00 0.00 H new ATOM 263 N ALA A 19 1.374 -13.037 0.318 1.00 0.00 N ATOM 264 CA ALA A 19 0.922 -11.991 1.227 1.00 0.00 C ATOM 265 C ALA A 19 0.977 -12.461 2.677 1.00 0.00 C ATOM 266 O ALA A 19 1.462 -11.746 3.554 1.00 0.00 O ATOM 267 CB ALA A 19 -0.489 -11.550 0.866 1.00 0.00 C ATOM 0 H ALA A 19 0.622 -13.583 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 19 1.594 -11.139 1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.813 -10.769 1.553 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.500 -11.164 -0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.166 -12.401 0.939 1.00 0.00 H new ATOM 273 N ASP A 20 0.476 -13.667 2.921 1.00 0.00 N ATOM 274 CA ASP A 20 0.468 -14.234 4.265 1.00 0.00 C ATOM 275 C ASP A 20 1.890 -14.406 4.790 1.00 0.00 C ATOM 276 O ASP A 20 2.108 -14.523 5.996 1.00 0.00 O ATOM 277 CB ASP A 20 -0.257 -15.580 4.270 1.00 0.00 C ATOM 278 CG ASP A 20 -1.761 -15.428 4.150 1.00 0.00 C ATOM 279 OD1 ASP A 20 -2.265 -15.393 3.008 1.00 0.00 O ATOM 280 OD2 ASP A 20 -2.434 -15.345 5.199 1.00 0.00 O ATOM 0 H ASP A 20 0.070 -14.271 2.206 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.062 -13.543 4.921 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.111 -16.190 3.445 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.021 -16.113 5.191 1.00 0.00 H new ATOM 285 N GLY A 21 2.856 -14.422 3.876 1.00 0.00 N ATOM 286 CA GLY A 21 4.244 -14.582 4.267 1.00 0.00 C ATOM 287 C GLY A 21 4.836 -15.890 3.781 1.00 0.00 C ATOM 288 O GLY A 21 5.828 -16.374 4.328 1.00 0.00 O ATOM 0 H GLY A 21 2.702 -14.327 2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.828 -13.752 3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.320 -14.534 5.353 1.00 0.00 H new ATOM 292 N THR A 22 4.226 -16.467 2.750 1.00 0.00 N ATOM 293 CA THR A 22 4.697 -17.729 2.192 1.00 0.00 C ATOM 294 C THR A 22 5.552 -17.496 0.952 1.00 0.00 C ATOM 295 O THR A 22 5.041 -17.132 -0.108 1.00 0.00 O ATOM 296 CB THR A 22 3.521 -18.654 1.825 1.00 0.00 C ATOM 297 OG1 THR A 22 2.754 -18.958 2.995 1.00 0.00 O ATOM 298 CG2 THR A 22 4.024 -19.943 1.193 1.00 0.00 C ATOM 0 H THR A 22 3.405 -16.080 2.285 1.00 0.00 H new ATOM 0 HA THR A 22 5.301 -18.210 2.961 1.00 0.00 H new ATOM 0 HB THR A 22 2.891 -18.136 1.102 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.007 -19.545 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.176 -20.580 0.942 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.583 -19.710 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.674 -20.464 1.896 1.00 0.00 H new ATOM 306 N PHE A 23 6.856 -17.710 1.089 1.00 0.00 N ATOM 307 CA PHE A 23 7.783 -17.523 -0.021 1.00 0.00 C ATOM 308 C PHE A 23 7.337 -18.323 -1.242 1.00 0.00 C ATOM 309 O PHE A 23 7.024 -19.509 -1.139 1.00 0.00 O ATOM 310 CB PHE A 23 9.196 -17.943 0.390 1.00 0.00 C ATOM 311 CG PHE A 23 9.311 -19.399 0.737 1.00 0.00 C ATOM 312 CD1 PHE A 23 8.972 -19.853 2.001 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.760 -20.315 -0.201 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.077 -21.193 2.323 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.867 -21.656 0.115 1.00 0.00 C ATOM 316 CZ PHE A 23 9.526 -22.095 1.379 1.00 0.00 C ATOM 0 H PHE A 23 7.295 -18.013 1.958 1.00 0.00 H new ATOM 0 HA PHE A 23 7.788 -16.465 -0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.885 -17.716 -0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.508 -17.347 1.248 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.621 -19.152 2.744 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.029 -19.977 -1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.808 -21.534 3.312 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.217 -22.360 -0.626 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.610 -23.142 1.629 1.00 0.00 H new ATOM 326 N ILE A 24 7.312 -17.665 -2.396 1.00 0.00 N ATOM 327 CA ILE A 24 6.905 -18.314 -3.636 1.00 0.00 C ATOM 328 C ILE A 24 8.098 -18.955 -4.337 1.00 0.00 C ATOM 329 O ILE A 24 8.164 -20.176 -4.481 1.00 0.00 O ATOM 330 CB ILE A 24 6.233 -17.318 -4.599 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.187 -16.484 -3.856 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.597 -18.057 -5.767 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.041 -17.303 -3.305 1.00 0.00 C ATOM 0 H ILE A 24 7.569 -16.683 -2.498 1.00 0.00 H new ATOM 0 HA ILE A 24 6.186 -19.087 -3.366 1.00 0.00 H new ATOM 0 HB ILE A 24 6.995 -16.645 -4.992 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.672 -15.955 -3.036 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.790 -15.728 -4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.126 -17.339 -6.439 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.364 -18.611 -6.308 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.845 -18.751 -5.392 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.339 -16.647 -2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.531 -17.811 -4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.427 -18.042 -2.603 1.00 0.00 H new ATOM 345 N CYS A 25 9.039 -18.124 -4.771 1.00 0.00 N ATOM 346 CA CYS A 25 10.231 -18.609 -5.456 1.00 0.00 C ATOM 347 C CYS A 25 11.149 -17.450 -5.837 1.00 0.00 C ATOM 348 O CYS A 25 10.748 -16.288 -5.791 1.00 0.00 O ATOM 349 CB CYS A 25 9.841 -19.397 -6.708 1.00 0.00 C ATOM 350 SG CYS A 25 8.530 -18.613 -7.701 1.00 0.00 S ATOM 0 H CYS A 25 8.999 -17.111 -4.660 1.00 0.00 H new ATOM 0 HA CYS A 25 10.769 -19.267 -4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.725 -19.528 -7.332 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.510 -20.392 -6.410 1.00 0.00 H new ATOM 355 N GLU A 26 12.381 -17.777 -6.213 1.00 0.00 N ATOM 356 CA GLU A 26 13.355 -16.764 -6.601 1.00 0.00 C ATOM 357 C GLU A 26 14.183 -17.233 -7.794 1.00 0.00 C ATOM 358 O GLU A 26 14.115 -18.395 -8.192 1.00 0.00 O ATOM 359 CB GLU A 26 14.277 -16.433 -5.425 1.00 0.00 C ATOM 360 CG GLU A 26 14.790 -17.660 -4.691 1.00 0.00 C ATOM 361 CD GLU A 26 15.709 -18.510 -5.547 1.00 0.00 C ATOM 362 OE1 GLU A 26 16.838 -18.060 -5.832 1.00 0.00 O ATOM 363 OE2 GLU A 26 15.299 -19.625 -5.932 1.00 0.00 O ATOM 0 H GLU A 26 12.728 -18.735 -6.257 1.00 0.00 H new ATOM 0 HA GLU A 26 12.810 -15.865 -6.890 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.127 -15.857 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.740 -15.797 -4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.323 -17.346 -3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.943 -18.263 -4.364 1.00 0.00 H new ATOM 370 N GLY A 27 14.964 -16.319 -8.361 1.00 0.00 N ATOM 371 CA GLY A 27 15.793 -16.657 -9.503 1.00 0.00 C ATOM 372 C GLY A 27 14.999 -17.291 -10.628 1.00 0.00 C ATOM 373 O GLY A 27 15.112 -18.491 -10.876 1.00 0.00 O ATOM 0 H GLY A 27 15.037 -15.350 -8.050 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.283 -15.756 -9.871 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.580 -17.342 -9.187 1.00 0.00 H new ATOM 377 N GLU A 28 14.194 -16.483 -11.311 1.00 0.00 N ATOM 378 CA GLU A 28 13.376 -16.973 -12.414 1.00 0.00 C ATOM 379 C GLU A 28 13.896 -16.450 -13.750 1.00 0.00 C ATOM 380 O GLU A 28 14.903 -15.745 -13.804 1.00 0.00 O ATOM 381 CB GLU A 28 11.917 -16.555 -12.222 1.00 0.00 C ATOM 382 CG GLU A 28 10.976 -17.723 -11.981 1.00 0.00 C ATOM 383 CD GLU A 28 11.120 -18.814 -13.024 1.00 0.00 C ATOM 384 OE1 GLU A 28 11.907 -19.755 -12.793 1.00 0.00 O ATOM 385 OE2 GLU A 28 10.446 -18.726 -14.072 1.00 0.00 O ATOM 0 H GLU A 28 14.091 -15.486 -11.120 1.00 0.00 H new ATOM 0 HA GLU A 28 13.435 -18.061 -12.421 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.853 -15.868 -11.379 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.585 -16.008 -13.105 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.169 -18.142 -10.993 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.948 -17.362 -11.979 1.00 0.00 H new ATOM 392 N SER A 29 13.200 -16.802 -14.827 1.00 0.00 N ATOM 393 CA SER A 29 13.593 -16.372 -16.164 1.00 0.00 C ATOM 394 C SER A 29 13.718 -14.853 -16.232 1.00 0.00 C ATOM 395 O SER A 29 13.232 -14.140 -15.354 1.00 0.00 O ATOM 396 CB SER A 29 12.575 -16.858 -17.198 1.00 0.00 C ATOM 397 OG SER A 29 12.096 -18.152 -16.874 1.00 0.00 O ATOM 0 H SER A 29 12.362 -17.383 -14.800 1.00 0.00 H new ATOM 0 HA SER A 29 14.566 -16.809 -16.388 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.740 -16.159 -17.247 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.035 -16.874 -18.186 1.00 0.00 H new ATOM 0 HG SER A 29 11.116 -18.154 -16.901 1.00 0.00 H new ATOM 403 N ASP A 30 14.373 -14.366 -17.280 1.00 0.00 N ATOM 404 CA ASP A 30 14.562 -12.932 -17.464 1.00 0.00 C ATOM 405 C ASP A 30 13.336 -12.301 -18.116 1.00 0.00 C ATOM 406 O ASP A 30 12.524 -12.975 -18.750 1.00 0.00 O ATOM 407 CB ASP A 30 15.803 -12.665 -18.317 1.00 0.00 C ATOM 408 CG ASP A 30 17.024 -12.339 -17.479 1.00 0.00 C ATOM 409 OD1 ASP A 30 16.948 -11.398 -16.661 1.00 0.00 O ATOM 410 OD2 ASP A 30 18.054 -13.026 -17.639 1.00 0.00 O ATOM 0 H ASP A 30 14.782 -14.943 -18.015 1.00 0.00 H new ATOM 0 HA ASP A 30 14.701 -12.480 -16.482 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.012 -13.540 -18.933 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.601 -11.837 -18.997 1.00 0.00 H new ATOM 415 N PRO A 31 13.196 -10.977 -17.957 1.00 0.00 N ATOM 416 CA PRO A 31 12.071 -10.226 -18.523 1.00 0.00 C ATOM 417 C PRO A 31 12.141 -10.135 -20.043 1.00 0.00 C ATOM 418 O PRO A 31 11.115 -10.111 -20.721 1.00 0.00 O ATOM 419 CB PRO A 31 12.221 -8.838 -17.896 1.00 0.00 C ATOM 420 CG PRO A 31 13.670 -8.722 -17.572 1.00 0.00 C ATOM 421 CD PRO A 31 14.125 -10.110 -17.213 1.00 0.00 C ATOM 0 HA PRO A 31 11.114 -10.703 -18.311 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.906 -8.056 -18.587 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.606 -8.740 -17.001 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.231 -8.335 -18.423 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.831 -8.032 -16.744 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.160 -10.283 -17.509 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.067 -10.287 -16.139 1.00 0.00 H new ATOM 429 N ASN A 32 13.359 -10.086 -20.573 1.00 0.00 N ATOM 430 CA ASN A 32 13.562 -9.997 -22.015 1.00 0.00 C ATOM 431 C ASN A 32 12.817 -11.114 -22.739 1.00 0.00 C ATOM 432 O ASN A 32 12.024 -10.860 -23.644 1.00 0.00 O ATOM 433 CB ASN A 32 15.055 -10.067 -22.345 1.00 0.00 C ATOM 434 CG ASN A 32 15.878 -9.108 -21.507 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.345 -8.170 -20.913 1.00 0.00 O ATOM 436 ND2 ASN A 32 17.184 -9.339 -21.456 1.00 0.00 N ATOM 0 H ASN A 32 14.220 -10.106 -20.026 1.00 0.00 H new ATOM 0 HA ASN A 32 13.165 -9.040 -22.355 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.412 -11.084 -22.184 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.202 -9.840 -23.401 1.00 0.00 H new ATOM 0 HD21 ASN A 32 17.789 -8.727 -20.908 1.00 0.00 H new ATOM 0 HD22 ASN A 32 17.583 -10.128 -21.964 1.00 0.00 H new ATOM 443 N ASN A 33 13.078 -12.353 -22.333 1.00 0.00 N ATOM 444 CA ASN A 33 12.432 -13.509 -22.943 1.00 0.00 C ATOM 445 C ASN A 33 12.240 -14.626 -21.921 1.00 0.00 C ATOM 446 O ASN A 33 12.941 -15.638 -21.931 1.00 0.00 O ATOM 447 CB ASN A 33 13.262 -14.019 -24.123 1.00 0.00 C ATOM 448 CG ASN A 33 14.753 -13.915 -23.869 1.00 0.00 C ATOM 449 OD1 ASN A 33 15.244 -14.313 -22.813 1.00 0.00 O ATOM 450 ND2 ASN A 33 15.482 -13.376 -24.840 1.00 0.00 N ATOM 0 H ASN A 33 13.732 -12.582 -21.584 1.00 0.00 H new ATOM 0 HA ASN A 33 11.452 -13.198 -23.304 1.00 0.00 H new ATOM 0 HB2 ASN A 33 13.002 -15.058 -24.324 1.00 0.00 H new ATOM 0 HB3 ASN A 33 13.008 -13.448 -25.016 1.00 0.00 H new ATOM 0 HD21 ASN A 33 16.491 -13.279 -24.726 1.00 0.00 H new ATOM 0 HD22 ASN A 33 15.033 -13.059 -25.699 1.00 0.00 H new ATOM 457 N PRO A 34 11.266 -14.440 -21.018 1.00 0.00 N ATOM 458 CA PRO A 34 10.957 -15.421 -19.973 1.00 0.00 C ATOM 459 C PRO A 34 10.326 -16.690 -20.538 1.00 0.00 C ATOM 460 O PRO A 34 9.721 -16.670 -21.610 1.00 0.00 O ATOM 461 CB PRO A 34 9.962 -14.683 -19.075 1.00 0.00 C ATOM 462 CG PRO A 34 9.328 -13.670 -19.965 1.00 0.00 C ATOM 463 CD PRO A 34 10.391 -13.258 -20.946 1.00 0.00 C ATOM 0 HA PRO A 34 11.853 -15.757 -19.452 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.220 -15.366 -18.661 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.465 -14.210 -18.232 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.463 -14.089 -20.480 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.973 -12.814 -19.391 1.00 0.00 H new ATOM 0 HD2 PRO A 34 9.966 -13.013 -21.919 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.934 -12.377 -20.604 1.00 0.00 H new ATOM 471 N LYS A 35 10.470 -17.791 -19.809 1.00 0.00 N ATOM 472 CA LYS A 35 9.913 -19.069 -20.236 1.00 0.00 C ATOM 473 C LYS A 35 8.392 -19.068 -20.114 1.00 0.00 C ATOM 474 O LYS A 35 7.785 -18.039 -19.819 1.00 0.00 O ATOM 475 CB LYS A 35 10.500 -20.210 -19.401 1.00 0.00 C ATOM 476 CG LYS A 35 12.013 -20.310 -19.488 1.00 0.00 C ATOM 477 CD LYS A 35 12.595 -21.026 -18.281 1.00 0.00 C ATOM 478 CE LYS A 35 12.464 -22.536 -18.411 1.00 0.00 C ATOM 479 NZ LYS A 35 13.572 -23.122 -19.214 1.00 0.00 N ATOM 0 H LYS A 35 10.968 -17.824 -18.919 1.00 0.00 H new ATOM 0 HA LYS A 35 10.177 -19.219 -21.283 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.213 -20.072 -18.359 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.062 -21.152 -19.730 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.292 -20.843 -20.397 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.441 -19.310 -19.560 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.646 -20.759 -18.170 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.085 -20.692 -17.378 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.457 -22.987 -17.419 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.509 -22.779 -18.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.446 -24.152 -19.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.563 -22.711 -20.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.482 -22.913 -18.755 1.00 0.00 H new ATOM 493 N ALA A 36 7.784 -20.227 -20.343 1.00 0.00 N ATOM 494 CA ALA A 36 6.335 -20.359 -20.255 1.00 0.00 C ATOM 495 C ALA A 36 5.812 -19.808 -18.933 1.00 0.00 C ATOM 496 O ALA A 36 5.942 -20.446 -17.888 1.00 0.00 O ATOM 497 CB ALA A 36 5.926 -21.815 -20.421 1.00 0.00 C ATOM 0 H ALA A 36 8.272 -21.088 -20.591 1.00 0.00 H new ATOM 0 HA ALA A 36 5.893 -19.775 -21.062 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.841 -21.898 -20.353 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.257 -22.177 -21.394 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.386 -22.414 -19.635 1.00 0.00 H new ATOM 503 N CYS A 37 5.221 -18.619 -18.985 1.00 0.00 N ATOM 504 CA CYS A 37 4.679 -17.981 -17.791 1.00 0.00 C ATOM 505 C CYS A 37 3.335 -17.324 -18.088 1.00 0.00 C ATOM 506 O CYS A 37 3.012 -17.001 -19.231 1.00 0.00 O ATOM 507 CB CYS A 37 5.662 -16.938 -17.254 1.00 0.00 C ATOM 508 SG CYS A 37 7.078 -17.645 -16.353 1.00 0.00 S ATOM 0 H CYS A 37 5.105 -18.078 -19.842 1.00 0.00 H new ATOM 0 HA CYS A 37 4.527 -18.751 -17.035 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.036 -16.344 -18.088 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.127 -16.257 -16.592 1.00 0.00 H new ATOM 513 N PRO A 38 2.530 -17.120 -17.034 1.00 0.00 N ATOM 514 CA PRO A 38 1.208 -16.499 -17.156 1.00 0.00 C ATOM 515 C PRO A 38 1.293 -15.016 -17.501 1.00 0.00 C ATOM 516 O PRO A 38 2.323 -14.377 -17.284 1.00 0.00 O ATOM 517 CB PRO A 38 0.597 -16.690 -15.765 1.00 0.00 C ATOM 518 CG PRO A 38 1.767 -16.801 -14.849 1.00 0.00 C ATOM 519 CD PRO A 38 2.850 -17.480 -15.642 1.00 0.00 C ATOM 0 HA PRO A 38 0.621 -16.944 -17.960 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.040 -15.848 -15.493 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.024 -17.585 -15.725 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.091 -15.818 -14.508 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.513 -17.379 -13.960 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.840 -17.128 -15.353 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.840 -18.560 -15.494 1.00 0.00 H new ATOM 527 N ARG A 39 0.206 -14.476 -18.040 1.00 0.00 N ATOM 528 CA ARG A 39 0.159 -13.068 -18.417 1.00 0.00 C ATOM 529 C ARG A 39 -0.532 -12.239 -17.337 1.00 0.00 C ATOM 530 O ARG A 39 -0.095 -11.136 -17.013 1.00 0.00 O ATOM 531 CB ARG A 39 -0.572 -12.898 -19.750 1.00 0.00 C ATOM 532 CG ARG A 39 0.233 -13.372 -20.950 1.00 0.00 C ATOM 533 CD ARG A 39 1.511 -12.565 -21.117 1.00 0.00 C ATOM 534 NE ARG A 39 1.264 -11.127 -21.039 1.00 0.00 N ATOM 535 CZ ARG A 39 2.227 -10.223 -20.904 1.00 0.00 C ATOM 536 NH1 ARG A 39 3.495 -10.605 -20.832 1.00 0.00 N ATOM 537 NH2 ARG A 39 1.924 -8.933 -20.840 1.00 0.00 N ATOM 0 H ARG A 39 -0.654 -14.991 -18.226 1.00 0.00 H new ATOM 0 HA ARG A 39 1.184 -12.713 -18.525 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.512 -13.449 -19.713 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.825 -11.846 -19.885 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.480 -14.427 -20.830 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.373 -13.287 -21.852 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.225 -12.853 -20.345 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.967 -12.803 -22.078 1.00 0.00 H new ATOM 0 HE ARG A 39 0.299 -10.800 -21.091 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.733 -11.596 -20.880 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.232 -9.908 -20.728 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.950 -8.635 -20.894 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.665 -8.240 -20.736 1.00 0.00 H new ATOM 551 N ASN A 40 -1.613 -12.780 -16.785 1.00 0.00 N ATOM 552 CA ASN A 40 -2.365 -12.090 -15.743 1.00 0.00 C ATOM 553 C ASN A 40 -1.444 -11.648 -14.609 1.00 0.00 C ATOM 554 O ASN A 40 -0.275 -12.030 -14.560 1.00 0.00 O ATOM 555 CB ASN A 40 -3.467 -12.999 -15.194 1.00 0.00 C ATOM 556 CG ASN A 40 -4.764 -12.866 -15.969 1.00 0.00 C ATOM 557 OD1 ASN A 40 -5.365 -11.792 -16.017 1.00 0.00 O ATOM 558 ND2 ASN A 40 -5.203 -13.961 -16.579 1.00 0.00 N ATOM 0 H ASN A 40 -1.988 -13.693 -17.041 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.820 -11.203 -16.185 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.131 -14.035 -15.229 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -3.646 -12.757 -14.146 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.071 -13.933 -17.114 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.672 -14.830 -16.512 1.00 0.00 H new ATOM 565 N CYS A 41 -1.980 -10.841 -13.700 1.00 0.00 N ATOM 566 CA CYS A 41 -1.208 -10.347 -12.566 1.00 0.00 C ATOM 567 C CYS A 41 -1.287 -11.316 -11.390 1.00 0.00 C ATOM 568 O CYS A 41 -2.267 -12.046 -11.239 1.00 0.00 O ATOM 569 CB CYS A 41 -1.715 -8.968 -12.140 1.00 0.00 C ATOM 570 SG CYS A 41 -0.392 -7.764 -11.794 1.00 0.00 S ATOM 0 H CYS A 41 -2.946 -10.515 -13.726 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.166 -10.264 -12.876 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.357 -8.570 -12.926 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.333 -9.079 -11.249 1.00 0.00 H new ATOM 575 N ASP A 42 -0.250 -11.316 -10.560 1.00 0.00 N ATOM 576 CA ASP A 42 -0.202 -12.193 -9.396 1.00 0.00 C ATOM 577 C ASP A 42 -0.357 -11.394 -8.106 1.00 0.00 C ATOM 578 O ASP A 42 0.621 -10.985 -7.479 1.00 0.00 O ATOM 579 CB ASP A 42 1.114 -12.973 -9.373 1.00 0.00 C ATOM 580 CG ASP A 42 1.014 -14.299 -10.100 1.00 0.00 C ATOM 581 OD1 ASP A 42 0.702 -14.291 -11.309 1.00 0.00 O ATOM 582 OD2 ASP A 42 1.250 -15.345 -9.460 1.00 0.00 O ATOM 0 H ASP A 42 0.569 -10.718 -10.672 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.031 -12.897 -9.467 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.898 -12.370 -9.830 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.410 -13.150 -8.339 1.00 0.00 H new ATOM 587 N PRO A 43 -1.614 -11.164 -7.700 1.00 0.00 N ATOM 588 CA PRO A 43 -1.927 -10.412 -6.481 1.00 0.00 C ATOM 589 C PRO A 43 -1.553 -11.176 -5.216 1.00 0.00 C ATOM 590 O PRO A 43 -1.604 -10.632 -4.114 1.00 0.00 O ATOM 591 CB PRO A 43 -3.444 -10.221 -6.562 1.00 0.00 C ATOM 592 CG PRO A 43 -3.924 -11.351 -7.405 1.00 0.00 C ATOM 593 CD PRO A 43 -2.827 -11.622 -8.398 1.00 0.00 C ATOM 0 HA PRO A 43 -1.368 -9.478 -6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.899 -10.245 -5.572 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.699 -9.259 -7.007 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.127 -12.233 -6.797 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.854 -11.092 -7.912 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.768 -12.680 -8.653 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.984 -11.078 -9.329 1.00 0.00 H new ATOM 601 N ASN A 44 -1.177 -12.440 -5.383 1.00 0.00 N ATOM 602 CA ASN A 44 -0.795 -13.279 -4.253 1.00 0.00 C ATOM 603 C ASN A 44 0.524 -12.808 -3.647 1.00 0.00 C ATOM 604 O ASN A 44 0.753 -12.952 -2.446 1.00 0.00 O ATOM 605 CB ASN A 44 -0.674 -14.739 -4.693 1.00 0.00 C ATOM 606 CG ASN A 44 0.532 -14.978 -5.580 1.00 0.00 C ATOM 607 OD1 ASN A 44 1.637 -15.217 -5.093 1.00 0.00 O ATOM 608 ND2 ASN A 44 0.325 -14.913 -6.891 1.00 0.00 N ATOM 0 H ASN A 44 -1.129 -12.905 -6.289 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.573 -13.199 -3.494 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -0.605 -15.377 -3.812 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.578 -15.031 -5.228 1.00 0.00 H new ATOM 0 HD21 ASN A 44 1.099 -15.064 -7.538 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -0.608 -14.712 -7.251 1.00 0.00 H new ATOM 615 N ILE A 45 1.386 -12.245 -4.487 1.00 0.00 N ATOM 616 CA ILE A 45 2.681 -11.752 -4.034 1.00 0.00 C ATOM 617 C ILE A 45 2.567 -10.334 -3.484 1.00 0.00 C ATOM 618 O ILE A 45 2.093 -9.428 -4.169 1.00 0.00 O ATOM 619 CB ILE A 45 3.719 -11.767 -5.171 1.00 0.00 C ATOM 620 CG1 ILE A 45 4.041 -13.207 -5.577 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.983 -11.036 -4.745 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.541 -13.572 -6.958 1.00 0.00 C ATOM 0 H ILE A 45 1.211 -12.119 -5.484 1.00 0.00 H new ATOM 0 HA ILE A 45 3.014 -12.422 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 45 3.298 -11.251 -6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.120 -13.354 -5.540 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.601 -13.888 -4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.707 -11.056 -5.560 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.740 -10.002 -4.500 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.409 -11.526 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.805 -14.606 -7.179 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.458 -13.458 -6.995 1.00 0.00 H new ATOM 0 HD13 ILE A 45 4.000 -12.915 -7.697 1.00 0.00 H new ATOM 634 N ALA A 46 3.006 -10.149 -2.244 1.00 0.00 N ATOM 635 CA ALA A 46 2.957 -8.840 -1.603 1.00 0.00 C ATOM 636 C ALA A 46 3.963 -7.883 -2.233 1.00 0.00 C ATOM 637 O ALA A 46 3.607 -6.779 -2.649 1.00 0.00 O ATOM 638 CB ALA A 46 3.217 -8.974 -0.110 1.00 0.00 C ATOM 0 H ALA A 46 3.400 -10.889 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 46 1.959 -8.427 -1.751 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.178 -7.989 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.458 -9.617 0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.202 -9.412 0.050 1.00 0.00 H new ATOM 644 N TYR A 47 5.218 -8.311 -2.301 1.00 0.00 N ATOM 645 CA TYR A 47 6.276 -7.489 -2.877 1.00 0.00 C ATOM 646 C TYR A 47 7.509 -8.331 -3.191 1.00 0.00 C ATOM 647 O TYR A 47 7.627 -9.471 -2.742 1.00 0.00 O ATOM 648 CB TYR A 47 6.648 -6.355 -1.921 1.00 0.00 C ATOM 649 CG TYR A 47 6.968 -6.824 -0.520 1.00 0.00 C ATOM 650 CD1 TYR A 47 8.119 -7.558 -0.258 1.00 0.00 C ATOM 651 CD2 TYR A 47 6.121 -6.534 0.542 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.415 -7.990 1.020 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.410 -6.961 1.823 1.00 0.00 C ATOM 654 CZ TYR A 47 7.558 -7.688 2.058 1.00 0.00 C ATOM 655 OH TYR A 47 7.849 -8.116 3.333 1.00 0.00 O ATOM 0 H TYR A 47 5.528 -9.223 -1.964 1.00 0.00 H new ATOM 0 HA TYR A 47 5.903 -7.062 -3.808 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.510 -5.821 -2.322 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.824 -5.643 -1.877 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.793 -7.795 -1.068 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.221 -5.965 0.363 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.313 -8.561 1.206 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.740 -6.727 2.637 1.00 0.00 H new ATOM 0 HH TYR A 47 7.145 -7.819 3.946 1.00 0.00 H new ATOM 665 N SER A 48 8.427 -7.759 -3.964 1.00 0.00 N ATOM 666 CA SER A 48 9.651 -8.456 -4.341 1.00 0.00 C ATOM 667 C SER A 48 10.818 -8.018 -3.461 1.00 0.00 C ATOM 668 O SER A 48 10.864 -6.881 -2.990 1.00 0.00 O ATOM 669 CB SER A 48 9.980 -8.193 -5.812 1.00 0.00 C ATOM 670 OG SER A 48 10.895 -7.120 -5.946 1.00 0.00 O ATOM 0 H SER A 48 8.346 -6.815 -4.341 1.00 0.00 H new ATOM 0 HA SER A 48 9.491 -9.525 -4.197 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.402 -9.093 -6.260 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.064 -7.964 -6.357 1.00 0.00 H new ATOM 0 HG SER A 48 11.789 -7.474 -6.133 1.00 0.00 H new ATOM 676 N LEU A 49 11.761 -8.929 -3.244 1.00 0.00 N ATOM 677 CA LEU A 49 12.930 -8.639 -2.421 1.00 0.00 C ATOM 678 C LEU A 49 14.218 -8.905 -3.192 1.00 0.00 C ATOM 679 O LEU A 49 14.652 -10.050 -3.322 1.00 0.00 O ATOM 680 CB LEU A 49 12.902 -9.483 -1.145 1.00 0.00 C ATOM 681 CG LEU A 49 11.712 -9.252 -0.214 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.453 -7.764 -0.036 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.471 -9.950 -0.751 1.00 0.00 C ATOM 0 H LEU A 49 11.739 -9.874 -3.627 1.00 0.00 H new ATOM 0 HA LEU A 49 12.901 -7.583 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.917 -10.535 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.818 -9.291 -0.586 1.00 0.00 H new ATOM 0 HG LEU A 49 11.951 -9.677 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.602 -7.620 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.335 -7.290 0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.236 -7.314 -1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.634 -9.775 -0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.230 -9.555 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.659 -11.021 -0.825 1.00 0.00 H new ATOM 695 N CYS A 50 14.828 -7.839 -3.702 1.00 0.00 N ATOM 696 CA CYS A 50 16.068 -7.956 -4.459 1.00 0.00 C ATOM 697 C CYS A 50 17.244 -7.389 -3.668 1.00 0.00 C ATOM 698 O CYS A 50 17.574 -6.209 -3.788 1.00 0.00 O ATOM 699 CB CYS A 50 15.943 -7.229 -5.799 1.00 0.00 C ATOM 700 SG CYS A 50 14.404 -7.595 -6.702 1.00 0.00 S ATOM 0 H CYS A 50 14.483 -6.884 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 50 16.253 -9.014 -4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.003 -6.155 -5.624 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.793 -7.498 -6.427 1.00 0.00 H new TER 705 CYS A 50