USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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: B 4 GLN : amide:sc= 0.614 K(o=1.3,f=-0.78) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.687 K(o=1.3,f=-4!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -24:sc= 0.0742 USER MOD Single : A 9 SER OG : rot 180:sc= 0.134 USER MOD Single : A 12 SER OG : rot -170:sc=-0.00797 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0622 X(o=-0.062,f=-0.1) USER MOD Single : A 18 ASN : amide:sc= -0.0103 X(o=-0.01,f=-0.31) USER MOD Single : A 19 TYR OH : rot 10:sc= 0.15 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : B 1 PHE N :NH3+ -109:sc= 0.0792 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.587 K(o=0.59,f=-3.1!) USER MOD Single : B 5 HIS : no HD1:sc= -2.48 K(o=-2.5,f=-7.1!) USER MOD Single : B 9 SER OG : rot -86:sc= 0.666 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.898 3.040 -5.764 1.00 25.00 N ATOM 30 CA VAL A 3 3.789 2.849 -6.910 1.00 25.00 C ATOM 31 C VAL A 3 4.197 1.379 -7.044 1.00 25.00 C ATOM 32 O VAL A 3 4.233 0.848 -8.145 1.00 25.00 O ATOM 33 CB VAL A 3 5.044 3.794 -6.853 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.643 3.867 -5.434 1.00 25.00 C ATOM 35 CG2 VAL A 3 6.120 3.349 -7.871 1.00 25.00 C ATOM 0 HA VAL A 3 3.231 3.128 -7.804 1.00 25.00 H new ATOM 0 HB VAL A 3 4.704 4.794 -7.121 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.508 4.530 -5.438 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.894 4.252 -4.742 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.951 2.871 -5.117 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.977 4.020 -7.811 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.438 2.332 -7.643 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.704 3.382 -8.878 1.00 25.00 H new ATOM 45 N GLU A 4 4.440 0.691 -5.935 1.00 25.00 N ATOM 46 CA GLU A 4 4.781 -0.730 -6.013 1.00 25.00 C ATOM 47 C GLU A 4 3.600 -1.510 -6.533 1.00 25.00 C ATOM 48 O GLU A 4 3.759 -2.357 -7.385 1.00 25.00 O ATOM 49 CB GLU A 4 5.160 -1.313 -4.652 1.00 25.00 C ATOM 50 CG GLU A 4 6.555 -0.972 -4.217 1.00 25.00 C ATOM 51 CD GLU A 4 6.684 0.451 -3.755 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.853 1.011 -3.071 1.00 25.00 O ATOM 53 OE2 GLU A 4 7.745 1.043 -4.196 1.00 25.00 O ATOM 0 H GLU A 4 4.410 1.078 -4.992 1.00 25.00 H new ATOM 0 HA GLU A 4 5.638 -0.811 -6.681 1.00 25.00 H new ATOM 0 HB2 GLU A 4 4.456 -0.950 -3.903 1.00 25.00 H new ATOM 0 HB3 GLU A 4 5.055 -2.397 -4.689 1.00 25.00 H new ATOM 0 HG2 GLU A 4 6.854 -1.641 -3.410 1.00 25.00 H new ATOM 0 HG3 GLU A 4 7.242 -1.145 -5.045 1.00 25.00 H new ATOM 61 N GLN A 5 2.418 -1.217 -6.015 1.00 25.00 N ATOM 62 CA GLN A 5 1.209 -1.940 -6.405 1.00 25.00 C ATOM 63 C GLN A 5 0.959 -1.798 -7.909 1.00 25.00 C ATOM 64 O GLN A 5 0.615 -2.764 -8.583 1.00 25.00 O ATOM 65 CB GLN A 5 0.017 -1.406 -5.600 1.00 25.00 C ATOM 66 CG GLN A 5 0.140 -1.676 -4.090 1.00 25.00 C ATOM 67 CD GLN A 5 -0.594 -0.653 -3.242 1.00 25.00 C ATOM 68 OE1 GLN A 5 -0.010 -0.049 -2.347 1.00 25.00 O ATOM 69 NE2 GLN A 5 -1.854 -0.444 -3.520 1.00 25.00 N ATOM 0 H GLN A 5 2.266 -0.484 -5.323 1.00 25.00 H new ATOM 0 HA GLN A 5 1.337 -3.001 -6.189 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.074 -0.332 -5.765 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.900 -1.864 -5.972 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.252 -2.669 -3.871 1.00 25.00 H new ATOM 0 HG3 GLN A 5 1.194 -1.681 -3.812 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.304 -0.966 -4.272 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.387 0.241 -2.985 1.00 25.00 H new ATOM 78 N CYS A 6 1.190 -0.605 -8.434 1.00 25.00 N ATOM 79 CA CYS A 6 1.007 -0.345 -9.862 1.00 25.00 C ATOM 80 C CYS A 6 2.147 -0.872 -10.732 1.00 25.00 C ATOM 81 O CYS A 6 1.979 -1.066 -11.936 1.00 25.00 O ATOM 82 CB CYS A 6 0.850 1.154 -10.089 1.00 25.00 C ATOM 83 SG CYS A 6 -0.876 1.693 -9.862 1.00 25.00 S ATOM 0 H CYS A 6 1.505 0.202 -7.896 1.00 25.00 H new ATOM 0 HA CYS A 6 0.109 -0.884 -10.163 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.495 1.696 -9.397 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.180 1.406 -11.097 1.00 25.00 H new ATOM 88 N CYS A 7 3.304 -1.095 -10.131 1.00 25.00 N ATOM 89 CA CYS A 7 4.457 -1.610 -10.860 1.00 25.00 C ATOM 90 C CYS A 7 4.445 -3.141 -10.901 1.00 25.00 C ATOM 91 O CYS A 7 4.692 -3.742 -11.938 1.00 25.00 O ATOM 92 CB CYS A 7 5.753 -1.112 -10.208 1.00 25.00 C ATOM 93 SG CYS A 7 7.286 -1.711 -11.002 1.00 25.00 S ATOM 0 H CYS A 7 3.472 -0.928 -9.139 1.00 25.00 H new ATOM 0 HA CYS A 7 4.404 -1.243 -11.885 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.755 -0.022 -10.221 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.758 -1.418 -9.162 1.00 25.00 H new ATOM 98 N THR A 8 4.157 -3.774 -9.774 1.00 25.00 N ATOM 99 CA THR A 8 4.186 -5.236 -9.690 1.00 25.00 C ATOM 100 C THR A 8 2.878 -5.876 -10.151 1.00 25.00 C ATOM 101 O THR A 8 2.836 -7.069 -10.435 1.00 25.00 O ATOM 102 CB THR A 8 4.552 -5.711 -8.253 1.00 25.00 C ATOM 103 OG1 THR A 8 4.894 -7.098 -8.283 1.00 25.00 O ATOM 104 CG2 THR A 8 3.410 -5.517 -7.264 1.00 25.00 C ATOM 0 H THR A 8 3.901 -3.305 -8.905 1.00 25.00 H new ATOM 0 HA THR A 8 4.965 -5.569 -10.375 1.00 25.00 H new ATOM 0 HB THR A 8 5.394 -5.103 -7.920 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.470 -7.523 -9.058 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.719 -5.865 -6.278 1.00 25.00 H new ATOM 0 HG22 THR A 8 3.150 -4.460 -7.211 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.542 -6.088 -7.594 1.00 25.00 H new ATOM 112 N SER A 9 1.815 -5.086 -10.266 1.00 25.00 N ATOM 113 CA SER A 9 0.541 -5.607 -10.755 1.00 25.00 C ATOM 114 C SER A 9 -0.145 -4.565 -11.632 1.00 25.00 C ATOM 115 O SER A 9 0.469 -3.576 -12.005 1.00 25.00 O ATOM 116 CB SER A 9 -0.357 -6.033 -9.590 1.00 25.00 C ATOM 117 OG SER A 9 -1.428 -6.845 -10.050 1.00 25.00 O ATOM 0 H SER A 9 1.808 -4.094 -10.031 1.00 25.00 H new ATOM 0 HA SER A 9 0.732 -6.493 -11.360 1.00 25.00 H new ATOM 0 HB2 SER A 9 0.231 -6.581 -8.853 1.00 25.00 H new ATOM 0 HB3 SER A 9 -0.753 -5.150 -9.089 1.00 25.00 H new ATOM 0 HG SER A 9 -1.989 -7.108 -9.291 1.00 25.00 H new ATOM 123 N ILE A 10 -1.332 -4.874 -12.124 1.00 25.00 N ATOM 124 CA ILE A 10 -1.969 -4.052 -13.154 1.00 25.00 C ATOM 125 C ILE A 10 -2.500 -2.757 -12.557 1.00 25.00 C ATOM 126 O ILE A 10 -3.346 -2.759 -11.667 1.00 25.00 O ATOM 127 CB ILE A 10 -3.130 -4.820 -13.862 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.598 -6.097 -14.554 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.868 -3.900 -14.873 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.637 -5.859 -15.726 1.00 25.00 C ATOM 0 H ILE A 10 -1.878 -5.685 -11.832 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.208 -3.818 -13.898 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.851 -5.124 -13.103 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.090 -6.709 -13.809 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.448 -6.675 -14.915 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.672 -4.458 -15.353 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.286 -3.042 -14.346 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.165 -3.554 -15.630 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.324 -6.817 -16.140 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.141 -5.278 -16.498 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.762 -5.312 -15.374 1.00 25.00 H new ATOM 142 N CYS A 11 -2.005 -1.648 -13.078 1.00 25.00 N ATOM 143 CA CYS A 11 -2.439 -0.332 -12.643 1.00 25.00 C ATOM 144 C CYS A 11 -3.548 0.144 -13.575 1.00 25.00 C ATOM 145 O CYS A 11 -3.293 0.536 -14.713 1.00 25.00 O ATOM 146 CB CYS A 11 -1.259 0.626 -12.697 1.00 25.00 C ATOM 147 SG CYS A 11 -1.476 2.165 -11.745 1.00 25.00 S ATOM 0 H CYS A 11 -1.295 -1.634 -13.810 1.00 25.00 H new ATOM 0 HA CYS A 11 -2.814 -0.371 -11.620 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -0.373 0.109 -12.328 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -1.067 0.884 -13.738 1.00 25.00 H new ATOM 152 N SER A 12 -4.786 0.058 -13.118 1.00 25.00 N ATOM 153 CA SER A 12 -5.921 0.498 -13.923 1.00 25.00 C ATOM 154 C SER A 12 -6.011 2.017 -13.843 1.00 25.00 C ATOM 155 O SER A 12 -5.405 2.633 -12.968 1.00 25.00 O ATOM 156 CB SER A 12 -7.210 -0.133 -13.398 1.00 25.00 C ATOM 157 OG SER A 12 -7.456 0.271 -12.062 1.00 25.00 O ATOM 0 H SER A 12 -5.034 -0.310 -12.199 1.00 25.00 H new ATOM 0 HA SER A 12 -5.784 0.189 -14.959 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.048 0.158 -14.032 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.136 -1.219 -13.447 1.00 25.00 H new ATOM 0 HG SER A 12 -8.191 -0.260 -11.690 1.00 25.00 H new ATOM 163 N LEU A 13 -6.797 2.624 -14.721 1.00 25.00 N ATOM 164 CA LEU A 13 -6.964 4.079 -14.712 1.00 25.00 C ATOM 165 C LEU A 13 -7.535 4.569 -13.378 1.00 25.00 C ATOM 166 O LEU A 13 -7.235 5.662 -12.935 1.00 25.00 O ATOM 167 CB LEU A 13 -7.849 4.526 -15.887 1.00 25.00 C ATOM 168 CG LEU A 13 -9.345 4.162 -15.835 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.172 5.328 -15.300 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.839 3.774 -17.223 1.00 25.00 C ATOM 0 H LEU A 13 -7.328 2.140 -15.445 1.00 25.00 H new ATOM 0 HA LEU A 13 -5.979 4.531 -14.831 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.770 5.610 -15.973 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.432 4.103 -16.801 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.464 3.315 -15.160 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.224 5.046 -15.273 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.838 5.579 -14.293 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.045 6.193 -15.951 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.898 3.519 -17.174 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.699 4.612 -17.906 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.275 2.914 -17.583 1.00 25.00 H new ATOM 182 N TYR A 14 -8.313 3.726 -12.717 1.00 25.00 N ATOM 183 CA TYR A 14 -8.912 4.074 -11.436 1.00 25.00 C ATOM 184 C TYR A 14 -7.848 4.215 -10.353 1.00 25.00 C ATOM 185 O TYR A 14 -7.910 5.097 -9.510 1.00 25.00 O ATOM 186 CB TYR A 14 -9.905 2.985 -11.041 1.00 25.00 C ATOM 187 CG TYR A 14 -10.799 2.564 -12.186 1.00 25.00 C ATOM 188 CD1 TYR A 14 -11.760 3.445 -12.721 1.00 25.00 C ATOM 189 CD2 TYR A 14 -10.678 1.278 -12.753 1.00 25.00 C ATOM 190 CE1 TYR A 14 -12.582 3.049 -13.813 1.00 25.00 C ATOM 191 CE2 TYR A 14 -11.498 0.880 -13.845 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.438 1.776 -14.366 1.00 25.00 C ATOM 193 OH TYR A 14 -13.224 1.406 -15.427 1.00 25.00 O ATOM 0 H TYR A 14 -8.546 2.790 -13.048 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.422 5.032 -11.536 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.358 2.116 -10.675 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.522 3.344 -10.217 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -11.874 4.432 -12.297 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.952 0.586 -12.352 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.316 3.733 -14.213 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.396 -0.108 -14.269 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.001 0.491 -15.696 1.00 25.00 H new ATOM 203 N GLN A 15 -6.843 3.353 -10.410 1.00 25.00 N ATOM 204 CA GLN A 15 -5.728 3.411 -9.465 1.00 25.00 C ATOM 205 C GLN A 15 -4.899 4.655 -9.737 1.00 25.00 C ATOM 206 O GLN A 15 -4.427 5.314 -8.822 1.00 25.00 O ATOM 207 CB GLN A 15 -4.845 2.172 -9.613 1.00 25.00 C ATOM 208 CG GLN A 15 -5.537 0.883 -9.213 1.00 25.00 C ATOM 209 CD GLN A 15 -5.846 0.832 -7.728 1.00 25.00 C ATOM 210 OE1 GLN A 15 -4.979 1.048 -6.896 1.00 25.00 O ATOM 211 NE2 GLN A 15 -7.080 0.563 -7.391 1.00 25.00 N ATOM 0 H GLN A 15 -6.773 2.604 -11.099 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.125 3.446 -8.451 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.516 2.092 -10.649 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -3.950 2.299 -9.004 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.463 0.780 -9.778 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.905 0.036 -9.480 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.779 0.388 -8.113 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.344 0.529 -6.406 1.00 25.00 H new ATOM 220 N LEU A 16 -4.752 4.978 -11.012 1.00 25.00 N ATOM 221 CA LEU A 16 -4.006 6.165 -11.430 1.00 25.00 C ATOM 222 C LEU A 16 -4.635 7.462 -10.911 1.00 25.00 C ATOM 223 O LEU A 16 -3.922 8.370 -10.521 1.00 25.00 O ATOM 224 CB LEU A 16 -3.865 6.198 -12.956 1.00 25.00 C ATOM 225 CG LEU A 16 -2.892 5.150 -13.523 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.012 5.061 -15.028 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.449 5.482 -13.172 1.00 25.00 C ATOM 0 H LEU A 16 -5.140 4.434 -11.783 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.013 6.097 -10.985 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.847 6.045 -13.404 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.528 7.190 -13.257 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.161 4.194 -13.073 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.314 4.313 -15.405 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.029 4.775 -15.296 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.779 6.030 -15.469 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.789 4.721 -13.588 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.188 6.455 -13.588 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.335 5.508 -12.088 1.00 25.00 H new ATOM 239 N GLU A 17 -5.959 7.539 -10.863 1.00 25.00 N ATOM 240 CA GLU A 17 -6.639 8.742 -10.347 1.00 25.00 C ATOM 241 C GLU A 17 -6.210 9.092 -8.913 1.00 25.00 C ATOM 242 O GLU A 17 -6.190 10.255 -8.534 1.00 25.00 O ATOM 243 CB GLU A 17 -8.160 8.540 -10.361 1.00 25.00 C ATOM 244 CG GLU A 17 -8.774 8.492 -11.752 1.00 25.00 C ATOM 245 CD GLU A 17 -10.231 8.127 -11.724 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.677 7.111 -12.185 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.976 9.013 -11.163 1.00 25.00 O ATOM 0 H GLU A 17 -6.587 6.796 -11.170 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.352 9.564 -11.003 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.396 7.612 -9.841 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.627 9.348 -9.798 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.655 9.463 -12.232 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.233 7.767 -12.360 1.00 25.00 H new ATOM 255 N ASN A 18 -5.844 8.082 -8.135 1.00 25.00 N ATOM 256 CA ASN A 18 -5.441 8.273 -6.731 1.00 25.00 C ATOM 257 C ASN A 18 -4.150 9.091 -6.572 1.00 25.00 C ATOM 258 O ASN A 18 -3.910 9.683 -5.530 1.00 25.00 O ATOM 259 CB ASN A 18 -5.273 6.925 -6.029 1.00 25.00 C ATOM 260 CG ASN A 18 -6.556 6.140 -5.964 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.615 6.678 -5.707 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.464 4.858 -6.188 1.00 25.00 N ATOM 0 H ASN A 18 -5.815 7.111 -8.447 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.246 8.843 -6.266 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.519 6.338 -6.554 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.901 7.090 -5.018 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.298 4.273 -6.150 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.558 4.441 -6.401 1.00 25.00 H new ATOM 269 N TYR A 19 -3.290 9.054 -7.581 1.00 25.00 N ATOM 270 CA TYR A 19 -2.005 9.770 -7.553 1.00 25.00 C ATOM 271 C TYR A 19 -2.201 11.280 -7.741 1.00 25.00 C ATOM 272 O TYR A 19 -1.242 12.056 -7.712 1.00 25.00 O ATOM 273 CB TYR A 19 -1.151 9.302 -8.716 1.00 25.00 C ATOM 274 CG TYR A 19 -0.574 7.920 -8.587 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.350 6.779 -8.860 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.773 7.745 -8.222 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.789 5.489 -8.784 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.336 6.457 -8.145 1.00 25.00 C ATOM 279 CZ TYR A 19 0.550 5.341 -8.437 1.00 25.00 C ATOM 280 OH TYR A 19 1.096 4.092 -8.374 1.00 25.00 O ATOM 0 H TYR A 19 -3.455 8.532 -8.442 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.540 9.569 -6.588 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.753 9.341 -9.624 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.331 10.007 -8.847 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.389 6.893 -9.131 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.382 8.608 -7.998 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.395 4.620 -8.994 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.371 6.333 -7.861 1.00 25.00 H new ATOM 0 HH TYR A 19 0.467 3.441 -8.750 1.00 25.00 H new ATOM 290 N CYS A 20 -3.426 11.680 -8.039 1.00 25.00 N ATOM 291 CA CYS A 20 -3.726 13.062 -8.373 1.00 25.00 C ATOM 292 C CYS A 20 -4.468 13.729 -7.222 1.00 25.00 C ATOM 293 O CYS A 20 -5.379 13.163 -6.628 1.00 25.00 O ATOM 294 CB CYS A 20 -4.560 13.088 -9.650 1.00 25.00 C ATOM 295 SG CYS A 20 -3.794 12.068 -10.950 1.00 25.00 S ATOM 0 H CYS A 20 -4.236 11.060 -8.056 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.802 13.616 -8.539 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.565 12.722 -9.440 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.662 14.115 -10.001 1.00 25.00 H new ATOM 300 N ASN A 21 -4.064 14.953 -6.881 1.00 25.00 N ATOM 301 CA ASN A 21 -4.683 15.680 -5.762 1.00 25.00 C ATOM 302 C ASN A 21 -6.105 16.159 -6.102 1.00 25.00 C ATOM 303 O ASN A 21 -6.383 17.280 -6.480 1.00 25.00 O ATOM 304 CB ASN A 21 -3.783 16.837 -5.277 1.00 25.00 C ATOM 305 CG ASN A 21 -4.344 17.395 -4.001 1.00 25.00 C ATOM 306 OD1 ASN A 21 -4.591 16.717 -3.038 1.00 25.00 O ATOM 307 ND2 ASN A 21 -4.562 18.701 -3.976 1.00 25.00 N ATOM 308 OXT ASN A 21 -7.002 15.223 -5.994 1.00 25.00 O ATOM 0 H ASN A 21 -3.318 15.462 -7.356 1.00 25.00 H new ATOM 0 HA ASN A 21 -4.782 14.978 -4.934 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -2.766 16.480 -5.116 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.731 17.616 -6.037 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -4.942 19.139 -3.137 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -4.350 19.269 -4.796 1.00 25.00 H new ATOM 317 N PHE B 1 -8.486 2.412 -22.350 1.00 25.00 N ATOM 318 CA PHE B 1 -7.239 2.183 -21.565 1.00 25.00 C ATOM 319 C PHE B 1 -6.769 0.756 -21.761 1.00 25.00 C ATOM 320 O PHE B 1 -7.595 -0.112 -21.976 1.00 25.00 O ATOM 321 CB PHE B 1 -7.512 2.449 -20.080 1.00 25.00 C ATOM 322 CG PHE B 1 -6.265 2.580 -19.247 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.594 3.816 -19.162 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.751 1.473 -18.542 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.414 3.946 -18.391 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.571 1.593 -17.768 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.901 2.831 -17.700 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.279 3.034 -23.157 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.849 1.502 -22.699 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.201 2.860 -21.742 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.460 2.863 -21.911 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.098 3.363 -19.986 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.121 1.638 -19.681 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.984 4.673 -19.691 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.262 0.523 -18.593 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.908 4.898 -18.333 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.186 0.738 -17.232 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.995 2.925 -17.119 1.00 25.00 H new ATOM 339 N VAL B 2 -5.463 0.512 -21.719 1.00 25.00 N ATOM 340 CA VAL B 2 -4.919 -0.836 -21.921 1.00 25.00 C ATOM 341 C VAL B 2 -4.206 -1.260 -20.646 1.00 25.00 C ATOM 342 O VAL B 2 -3.400 -0.505 -20.106 1.00 25.00 O ATOM 343 CB VAL B 2 -3.914 -0.870 -23.117 1.00 25.00 C ATOM 344 CG1 VAL B 2 -3.353 -2.288 -23.329 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.602 -0.390 -24.409 1.00 25.00 C ATOM 0 H VAL B 2 -4.757 1.228 -21.547 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.737 -1.518 -22.153 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.088 -0.201 -22.877 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.657 -2.282 -24.167 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.833 -2.612 -22.428 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -4.172 -2.975 -23.542 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.889 -0.419 -25.233 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.446 -1.042 -24.636 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.958 0.631 -24.274 1.00 25.00 H new ATOM 355 N ASN B 3 -4.513 -2.450 -20.156 1.00 25.00 N ATOM 356 CA ASN B 3 -3.872 -2.972 -18.958 1.00 25.00 C ATOM 357 C ASN B 3 -2.413 -3.270 -19.202 1.00 25.00 C ATOM 358 O ASN B 3 -2.062 -4.014 -20.108 1.00 25.00 O ATOM 359 CB ASN B 3 -4.506 -4.286 -18.484 1.00 25.00 C ATOM 360 CG ASN B 3 -4.870 -5.222 -19.629 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.721 -4.912 -20.451 1.00 25.00 O ATOM 362 ND2 ASN B 3 -4.254 -6.372 -19.668 1.00 25.00 N ATOM 0 H ASN B 3 -5.204 -3.075 -20.570 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.998 -2.196 -18.203 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.814 -4.795 -17.813 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -5.403 -4.062 -17.907 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -4.477 -7.046 -20.401 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -3.549 -6.597 -18.966 1.00 25.00 H new ATOM 369 N GLN B 4 -1.576 -2.758 -18.321 1.00 25.00 N ATOM 370 CA GLN B 4 -0.176 -3.092 -18.308 1.00 25.00 C ATOM 371 C GLN B 4 0.294 -2.738 -16.916 1.00 25.00 C ATOM 372 O GLN B 4 -0.290 -1.887 -16.241 1.00 25.00 O ATOM 373 CB GLN B 4 0.605 -2.297 -19.373 1.00 25.00 C ATOM 374 CG GLN B 4 0.514 -0.782 -19.221 1.00 25.00 C ATOM 375 CD GLN B 4 1.244 -0.042 -20.324 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.396 0.367 -20.171 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.578 0.151 -21.431 1.00 25.00 N ATOM 0 H GLN B 4 -1.854 -2.098 -17.595 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.010 -4.143 -18.545 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.654 -2.592 -19.332 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.234 -2.574 -20.360 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.534 -0.483 -19.219 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.930 -0.491 -18.256 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.375 -0.202 -21.521 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.010 0.655 -22.205 1.00 25.00 H new ATOM 386 N HIS B 5 1.358 -3.386 -16.496 1.00 25.00 N ATOM 387 CA HIS B 5 2.067 -2.975 -15.289 1.00 25.00 C ATOM 388 C HIS B 5 2.735 -1.636 -15.611 1.00 25.00 C ATOM 389 O HIS B 5 3.180 -1.433 -16.741 1.00 25.00 O ATOM 390 CB HIS B 5 3.117 -4.019 -14.923 1.00 25.00 C ATOM 391 CG HIS B 5 2.541 -5.376 -14.665 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.469 -5.600 -13.824 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.869 -6.602 -15.130 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.193 -6.901 -13.808 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.029 -7.518 -14.585 1.00 25.00 N ATOM 0 H HIS B 5 1.756 -4.199 -16.966 1.00 25.00 H new ATOM 0 HA HIS B 5 1.388 -2.878 -14.442 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.846 -4.089 -15.731 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.656 -3.686 -14.036 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.669 -6.818 -15.822 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.402 -7.368 -13.240 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.051 -8.523 -14.757 1.00 25.00 H new ATOM 404 N LEU B 6 2.787 -0.722 -14.652 1.00 25.00 N ATOM 405 CA LEU B 6 3.351 0.610 -14.887 1.00 25.00 C ATOM 406 C LEU B 6 4.454 0.926 -13.889 1.00 25.00 C ATOM 407 O LEU B 6 4.192 1.181 -12.718 1.00 25.00 O ATOM 408 CB LEU B 6 2.257 1.677 -14.772 1.00 25.00 C ATOM 409 CG LEU B 6 1.145 1.692 -15.832 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.128 2.752 -15.474 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.685 1.995 -17.222 1.00 25.00 C ATOM 0 H LEU B 6 2.447 -0.874 -13.702 1.00 25.00 H new ATOM 0 HA LEU B 6 3.772 0.616 -15.892 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.785 1.567 -13.796 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.741 2.653 -14.783 1.00 25.00 H new ATOM 0 HG LEU B 6 0.693 0.700 -15.847 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.663 2.766 -16.224 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.302 2.529 -14.498 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.614 3.727 -15.442 1.00 25.00 H new ATOM 0 HD21 LEU B 6 0.864 1.995 -17.939 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.166 2.973 -17.220 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.412 1.234 -17.504 1.00 25.00 H new ATOM 423 N CYS B 7 5.690 0.933 -14.366 1.00 25.00 N ATOM 424 CA CYS B 7 6.843 1.220 -13.516 1.00 25.00 C ATOM 425 C CYS B 7 7.607 2.412 -14.073 1.00 25.00 C ATOM 426 O CYS B 7 7.630 2.625 -15.289 1.00 25.00 O ATOM 427 CB CYS B 7 7.778 0.007 -13.483 1.00 25.00 C ATOM 428 SG CYS B 7 6.963 -1.548 -13.004 1.00 25.00 S ATOM 0 H CYS B 7 5.924 0.743 -15.340 1.00 25.00 H new ATOM 0 HA CYS B 7 6.491 1.443 -12.509 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.227 -0.119 -14.468 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.591 0.208 -12.786 1.00 25.00 H new ATOM 433 N GLY B 8 8.263 3.163 -13.201 1.00 25.00 N ATOM 434 CA GLY B 8 9.092 4.273 -13.645 1.00 25.00 C ATOM 435 C GLY B 8 8.326 5.282 -14.478 1.00 25.00 C ATOM 436 O GLY B 8 7.203 5.656 -14.151 1.00 25.00 O ATOM 0 H GLY B 8 8.238 3.026 -12.191 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.516 4.774 -12.775 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.927 3.886 -14.229 1.00 25.00 H new ATOM 440 N SER B 9 8.925 5.694 -15.588 1.00 25.00 N ATOM 441 CA SER B 9 8.316 6.678 -16.482 1.00 25.00 C ATOM 442 C SER B 9 6.952 6.248 -17.020 1.00 25.00 C ATOM 443 O SER B 9 6.101 7.091 -17.236 1.00 25.00 O ATOM 444 CB SER B 9 9.254 6.957 -17.659 1.00 25.00 C ATOM 445 OG SER B 9 8.695 7.909 -18.544 1.00 25.00 O ATOM 0 H SER B 9 9.839 5.361 -15.895 1.00 25.00 H new ATOM 0 HA SER B 9 8.157 7.578 -15.888 1.00 25.00 H new ATOM 0 HB2 SER B 9 10.211 7.321 -17.286 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.453 6.030 -18.196 1.00 25.00 H new ATOM 0 HG SER B 9 8.112 7.455 -19.188 1.00 25.00 H new ATOM 451 N HIS B 10 6.716 4.953 -17.202 1.00 25.00 N ATOM 452 CA HIS B 10 5.418 4.502 -17.729 1.00 25.00 C ATOM 453 C HIS B 10 4.286 4.935 -16.809 1.00 25.00 C ATOM 454 O HIS B 10 3.212 5.293 -17.273 1.00 25.00 O ATOM 455 CB HIS B 10 5.376 2.978 -17.899 1.00 25.00 C ATOM 456 CG HIS B 10 5.772 2.517 -19.266 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.960 1.715 -20.081 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.890 2.736 -20.006 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.593 1.496 -21.227 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.751 2.101 -21.200 1.00 25.00 N ATOM 0 H HIS B 10 7.383 4.208 -17.001 1.00 25.00 H new ATOM 0 HA HIS B 10 5.291 4.964 -18.708 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.038 2.520 -17.164 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.368 2.624 -17.683 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.037 1.359 -19.834 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.746 3.317 -19.697 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.212 0.911 -22.051 1.00 25.00 H new ATOM 469 N LEU B 11 4.538 4.925 -15.510 1.00 25.00 N ATOM 470 CA LEU B 11 3.530 5.333 -14.538 1.00 25.00 C ATOM 471 C LEU B 11 3.257 6.827 -14.662 1.00 25.00 C ATOM 472 O LEU B 11 2.116 7.255 -14.709 1.00 25.00 O ATOM 473 CB LEU B 11 4.024 4.991 -13.126 1.00 25.00 C ATOM 474 CG LEU B 11 3.046 5.195 -11.959 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.839 4.285 -12.069 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.782 4.899 -10.665 1.00 25.00 C ATOM 0 H LEU B 11 5.429 4.640 -15.103 1.00 25.00 H new ATOM 0 HA LEU B 11 2.599 4.800 -14.730 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.336 3.947 -13.124 1.00 25.00 H new ATOM 0 HB3 LEU B 11 4.913 5.590 -12.927 1.00 25.00 H new ATOM 0 HG LEU B 11 2.686 6.223 -11.982 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.173 4.461 -11.225 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.310 4.494 -12.999 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.166 3.245 -12.063 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.105 5.038 -9.822 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.140 3.870 -10.677 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.630 5.577 -10.565 1.00 25.00 H new ATOM 488 N VAL B 12 4.323 7.606 -14.765 1.00 25.00 N ATOM 489 CA VAL B 12 4.221 9.063 -14.868 1.00 25.00 C ATOM 490 C VAL B 12 3.521 9.479 -16.167 1.00 25.00 C ATOM 491 O VAL B 12 2.654 10.347 -16.172 1.00 25.00 O ATOM 492 CB VAL B 12 5.647 9.695 -14.821 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.584 11.213 -14.864 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.394 9.235 -13.554 1.00 25.00 C ATOM 0 H VAL B 12 5.280 7.254 -14.780 1.00 25.00 H new ATOM 0 HA VAL B 12 3.628 9.422 -14.027 1.00 25.00 H new ATOM 0 HB VAL B 12 6.190 9.354 -15.702 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.594 11.620 -14.830 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.096 11.531 -15.785 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.016 11.578 -14.008 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.387 9.683 -13.534 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.837 9.547 -12.670 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.486 8.149 -13.560 1.00 25.00 H new ATOM 504 N GLU B 13 3.879 8.831 -17.264 1.00 25.00 N ATOM 505 CA GLU B 13 3.294 9.134 -18.568 1.00 25.00 C ATOM 506 C GLU B 13 1.803 8.813 -18.577 1.00 25.00 C ATOM 507 O GLU B 13 1.016 9.498 -19.219 1.00 25.00 O ATOM 508 CB GLU B 13 3.999 8.313 -19.654 1.00 25.00 C ATOM 509 CG GLU B 13 5.428 8.771 -19.946 1.00 25.00 C ATOM 510 CD GLU B 13 6.212 7.749 -20.723 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.697 6.756 -20.227 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.331 8.038 -21.980 1.00 25.00 O ATOM 0 H GLU B 13 4.576 8.087 -17.281 1.00 25.00 H new ATOM 0 HA GLU B 13 3.425 10.198 -18.767 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.018 7.267 -19.350 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.415 8.367 -20.573 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.399 9.705 -20.506 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.939 8.979 -19.006 1.00 25.00 H new ATOM 520 N ALA B 14 1.416 7.773 -17.854 1.00 25.00 N ATOM 521 CA ALA B 14 0.017 7.373 -17.803 1.00 25.00 C ATOM 522 C ALA B 14 -0.788 8.365 -16.967 1.00 25.00 C ATOM 523 O ALA B 14 -1.947 8.637 -17.260 1.00 25.00 O ATOM 524 CB ALA B 14 -0.094 5.981 -17.221 1.00 25.00 C ATOM 0 H ALA B 14 2.045 7.194 -17.298 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.389 7.368 -18.815 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.142 5.685 -17.184 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.460 5.280 -17.846 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.321 5.974 -16.213 1.00 25.00 H new ATOM 530 N LEU B 15 -0.167 8.914 -15.934 1.00 25.00 N ATOM 531 CA LEU B 15 -0.835 9.873 -15.065 1.00 25.00 C ATOM 532 C LEU B 15 -1.185 11.155 -15.802 1.00 25.00 C ATOM 533 O LEU B 15 -2.252 11.732 -15.573 1.00 25.00 O ATOM 534 CB LEU B 15 0.046 10.190 -13.855 1.00 25.00 C ATOM 535 CG LEU B 15 0.097 9.091 -12.788 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.167 9.350 -11.736 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.248 8.987 -12.143 1.00 25.00 C ATOM 0 H LEU B 15 0.799 8.712 -15.676 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.767 9.418 -14.728 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.060 10.385 -14.204 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.314 11.109 -13.392 1.00 25.00 H new ATOM 0 HG LEU B 15 0.361 8.153 -13.277 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.161 8.542 -11.004 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.145 9.398 -12.216 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.962 10.296 -11.234 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.227 8.208 -11.381 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.505 9.940 -11.681 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.995 8.737 -12.897 1.00 25.00 H new ATOM 549 N TYR B 16 -0.340 11.554 -16.744 1.00 25.00 N ATOM 550 CA TYR B 16 -0.631 12.729 -17.568 1.00 25.00 C ATOM 551 C TYR B 16 -1.909 12.513 -18.366 1.00 25.00 C ATOM 552 O TYR B 16 -2.670 13.441 -18.578 1.00 25.00 O ATOM 553 CB TYR B 16 0.513 13.027 -18.544 1.00 25.00 C ATOM 554 CG TYR B 16 1.651 13.814 -17.935 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.487 15.180 -17.616 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.900 13.213 -17.682 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.551 15.928 -17.044 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.970 13.963 -17.118 1.00 25.00 C ATOM 559 CZ TYR B 16 3.779 15.312 -16.801 1.00 25.00 C ATOM 560 OH TYR B 16 4.802 16.039 -16.248 1.00 25.00 O ATOM 0 H TYR B 16 0.543 11.091 -16.958 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.750 13.576 -16.892 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.902 12.085 -18.930 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.116 13.581 -19.395 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.540 15.662 -17.809 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.047 12.170 -17.919 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.410 16.970 -16.798 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.925 13.493 -16.936 1.00 25.00 H new ATOM 0 HH TYR B 16 5.590 15.466 -16.141 1.00 25.00 H new ATOM 570 N LEU B 17 -2.147 11.290 -18.813 1.00 25.00 N ATOM 571 CA LEU B 17 -3.364 10.994 -19.563 1.00 25.00 C ATOM 572 C LEU B 17 -4.618 10.996 -18.692 1.00 25.00 C ATOM 573 O LEU B 17 -5.649 11.529 -19.074 1.00 25.00 O ATOM 574 CB LEU B 17 -3.273 9.625 -20.222 1.00 25.00 C ATOM 575 CG LEU B 17 -2.136 9.384 -21.225 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.103 7.899 -21.596 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.307 10.234 -22.485 1.00 25.00 C ATOM 0 H LEU B 17 -1.525 10.494 -18.674 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.446 11.787 -20.306 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.186 8.879 -19.432 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.216 9.437 -20.735 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.195 9.675 -20.758 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.298 7.720 -22.308 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.933 7.304 -20.699 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.055 7.615 -22.045 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.484 10.037 -23.172 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.251 9.982 -22.968 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.308 11.290 -22.214 1.00 25.00 H new ATOM 589 N VAL B 18 -4.544 10.310 -17.561 1.00 25.00 N ATOM 590 CA VAL B 18 -5.725 10.077 -16.720 1.00 25.00 C ATOM 591 C VAL B 18 -6.172 11.348 -16.025 1.00 25.00 C ATOM 592 O VAL B 18 -7.368 11.642 -15.942 1.00 25.00 O ATOM 593 CB VAL B 18 -5.423 8.973 -15.659 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.594 8.779 -14.677 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.138 7.657 -16.373 1.00 25.00 C ATOM 0 H VAL B 18 -3.682 9.902 -17.198 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.534 9.744 -17.371 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.556 9.292 -15.081 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.340 8.001 -13.957 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.785 9.714 -14.150 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.487 8.485 -15.229 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.926 6.882 -15.636 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -6.007 7.368 -16.964 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.277 7.778 -17.030 1.00 25.00 H new ATOM 605 N CYS B 19 -5.221 12.111 -15.522 1.00 25.00 N ATOM 606 CA CYS B 19 -5.552 13.326 -14.801 1.00 25.00 C ATOM 607 C CYS B 19 -5.453 14.562 -15.686 1.00 25.00 C ATOM 608 O CYS B 19 -5.931 15.639 -15.311 1.00 25.00 O ATOM 609 CB CYS B 19 -4.701 13.415 -13.540 1.00 25.00 C ATOM 610 SG CYS B 19 -5.156 12.032 -12.440 1.00 25.00 S ATOM 0 H CYS B 19 -4.223 11.915 -15.597 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.597 13.286 -14.494 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.642 13.366 -13.793 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.865 14.369 -13.038 1.00 25.00 H new ATOM 615 N GLY B 20 -4.934 14.399 -16.895 1.00 25.00 N ATOM 616 CA GLY B 20 -4.896 15.510 -17.830 1.00 25.00 C ATOM 617 C GLY B 20 -3.982 16.636 -17.384 1.00 25.00 C ATOM 618 O GLY B 20 -3.052 16.454 -16.598 1.00 25.00 O ATOM 0 H GLY B 20 -4.541 13.525 -17.245 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.566 15.146 -18.803 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -5.905 15.900 -17.962 1.00 25.00 H new ATOM 622 N GLU B 21 -4.287 17.831 -17.867 1.00 25.00 N ATOM 623 CA GLU B 21 -3.509 19.036 -17.555 1.00 25.00 C ATOM 624 C GLU B 21 -3.627 19.480 -16.091 1.00 25.00 C ATOM 625 O GLU B 21 -2.943 20.402 -15.670 1.00 25.00 O ATOM 626 CB GLU B 21 -3.962 20.187 -18.462 1.00 25.00 C ATOM 627 CG GLU B 21 -3.703 19.936 -19.948 1.00 25.00 C ATOM 628 CD GLU B 21 -4.127 21.095 -20.804 1.00 25.00 C ATOM 629 OE1 GLU B 21 -5.184 21.642 -20.694 1.00 25.00 O ATOM 630 OE2 GLU B 21 -3.240 21.441 -21.685 1.00 25.00 O ATOM 0 H GLU B 21 -5.079 18.000 -18.487 1.00 25.00 H new ATOM 0 HA GLU B 21 -2.463 18.782 -17.729 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.028 20.358 -18.312 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -3.447 21.099 -18.161 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -2.641 19.743 -20.102 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.239 19.040 -20.262 1.00 25.00 H new ATOM 638 N ARG B 22 -4.497 18.832 -15.320 1.00 25.00 N ATOM 639 CA ARG B 22 -4.673 19.171 -13.899 1.00 25.00 C ATOM 640 C ARG B 22 -3.432 18.821 -13.090 1.00 25.00 C ATOM 641 O ARG B 22 -3.216 19.364 -12.013 1.00 25.00 O ATOM 642 CB ARG B 22 -5.867 18.416 -13.310 1.00 25.00 C ATOM 643 CG ARG B 22 -7.205 18.785 -13.941 1.00 25.00 C ATOM 644 CD ARG B 22 -8.337 17.955 -13.351 1.00 25.00 C ATOM 645 NE ARG B 22 -8.245 16.543 -13.759 1.00 25.00 N ATOM 646 CZ ARG B 22 -9.064 15.575 -13.364 1.00 25.00 C ATOM 647 NH1 ARG B 22 -10.050 15.790 -12.527 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.892 14.367 -13.823 1.00 25.00 N ATOM 0 H ARG B 22 -5.092 18.071 -15.648 1.00 25.00 H new ATOM 0 HA ARG B 22 -4.847 20.246 -13.843 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.703 17.345 -13.431 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.915 18.612 -12.239 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.406 19.844 -13.782 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.158 18.628 -15.019 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.309 18.022 -12.263 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.295 18.365 -13.672 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.491 16.288 -14.397 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -10.209 16.727 -12.156 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.658 15.021 -12.247 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.135 14.173 -14.478 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.515 13.615 -13.527 1.00 25.00 H new ATOM 662 N GLY B 23 -2.625 17.911 -13.612 1.00 25.00 N ATOM 663 CA GLY B 23 -1.414 17.507 -12.925 1.00 25.00 C ATOM 664 C GLY B 23 -1.661 16.406 -11.912 1.00 25.00 C ATOM 665 O GLY B 23 -2.783 15.915 -11.760 1.00 25.00 O ATOM 0 H GLY B 23 -2.787 17.442 -14.503 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.682 17.166 -13.657 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -0.981 18.371 -12.420 1.00 25.00 H new ATOM 669 N PHE B 24 -0.589 15.986 -11.263 1.00 25.00 N ATOM 670 CA PHE B 24 -0.601 14.875 -10.319 1.00 25.00 C ATOM 671 C PHE B 24 0.714 14.971 -9.563 1.00 25.00 C ATOM 672 O PHE B 24 1.516 15.858 -9.852 1.00 25.00 O ATOM 673 CB PHE B 24 -0.672 13.546 -11.073 1.00 25.00 C ATOM 674 CG PHE B 24 0.428 13.364 -12.065 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.640 12.767 -11.686 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.256 13.775 -13.396 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.673 12.581 -12.619 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.280 13.597 -14.340 1.00 25.00 C ATOM 679 CZ PHE B 24 2.493 12.998 -13.955 1.00 25.00 C ATOM 0 H PHE B 24 0.331 16.412 -11.377 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.461 14.920 -9.651 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.641 12.727 -10.354 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.630 13.481 -11.589 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.780 12.447 -10.664 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.674 14.233 -13.697 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.602 12.121 -12.315 1.00 25.00 H new ATOM 0 HE2 PHE B 24 1.136 13.920 -15.361 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.283 12.858 -14.678 1.00 25.00 H new ATOM 689 N PHE B 25 0.972 14.033 -8.664 1.00 25.00 N ATOM 690 CA PHE B 25 2.257 13.963 -7.979 1.00 25.00 C ATOM 691 C PHE B 25 2.734 12.519 -8.042 1.00 25.00 C ATOM 692 O PHE B 25 1.954 11.607 -8.313 1.00 25.00 O ATOM 693 CB PHE B 25 2.141 14.457 -6.529 1.00 25.00 C ATOM 694 CG PHE B 25 1.135 13.698 -5.706 1.00 25.00 C ATOM 695 CD1 PHE B 25 1.496 12.500 -5.056 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.179 14.188 -5.554 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.555 11.789 -4.271 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.128 13.484 -4.770 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.762 12.281 -4.134 1.00 25.00 C ATOM 0 H PHE B 25 0.308 13.308 -8.391 1.00 25.00 H new ATOM 0 HA PHE B 25 2.982 14.615 -8.466 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.118 14.383 -6.051 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.869 15.512 -6.536 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.502 12.120 -5.158 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.465 15.109 -6.040 1.00 25.00 H new ATOM 0 HE1 PHE B 25 0.844 10.872 -3.778 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.131 13.870 -4.660 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.485 11.737 -3.544 1.00 25.00 H new ATOM 709 N TYR B 26 4.022 12.312 -7.826 1.00 25.00 N ATOM 710 CA TYR B 26 4.609 10.982 -7.890 1.00 25.00 C ATOM 711 C TYR B 26 5.664 10.870 -6.804 1.00 25.00 C ATOM 712 O TYR B 26 6.405 11.815 -6.557 1.00 25.00 O ATOM 713 CB TYR B 26 5.235 10.750 -9.267 1.00 25.00 C ATOM 714 CG TYR B 26 6.069 9.491 -9.329 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.501 8.232 -9.049 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.441 9.553 -9.645 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.295 7.060 -9.071 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.232 8.377 -9.688 1.00 25.00 C ATOM 719 CZ TYR B 26 7.648 7.142 -9.396 1.00 25.00 C ATOM 720 OH TYR B 26 8.421 6.007 -9.430 1.00 25.00 O ATOM 0 H TYR B 26 4.686 13.053 -7.603 1.00 25.00 H new ATOM 0 HA TYR B 26 3.839 10.226 -7.736 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.444 10.693 -10.015 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.858 11.606 -9.526 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.449 8.160 -8.815 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.896 10.509 -9.857 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.853 6.103 -8.836 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.279 8.436 -9.945 1.00 25.00 H new ATOM 0 HH TYR B 26 9.340 6.244 -9.675 1.00 25.00 H new