USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 5 GLN : amide:sc= 1.47 K(o=3.1,f=-1.7) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.378 K(o=3.1,f=-2) USER MOD Set 1.3: A 19 TYR OH : rot 164:sc= 1.28 USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.0339 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0481 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.357 X(o=0.36,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.767 K(o=0.77,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.228 1.449 -4.724 1.00 0.00 N ATOM 11 CA ILE A 2 4.281 0.877 -5.582 1.00 0.00 C ATOM 12 C ILE A 2 5.195 1.934 -6.231 1.00 0.00 C ATOM 13 O ILE A 2 6.407 1.738 -6.317 1.00 0.00 O ATOM 14 CB ILE A 2 3.635 -0.070 -6.613 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.663 -0.910 -7.387 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.795 0.692 -7.645 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.329 -2.027 -6.613 1.00 0.00 C ATOM 0 HA ILE A 2 4.956 0.302 -4.948 1.00 0.00 H new ATOM 0 HB ILE A 2 3.003 -0.730 -6.019 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.168 -1.343 -8.256 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.439 -0.242 -7.762 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.359 -0.014 -8.352 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.999 1.235 -7.136 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.430 1.397 -8.182 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.033 -2.549 -7.261 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.863 -1.610 -5.759 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.572 -2.727 -6.261 1.00 0.00 H new ATOM 29 N VAL A 3 4.643 3.081 -6.648 1.00 0.00 N ATOM 30 CA VAL A 3 5.371 4.089 -7.442 1.00 0.00 C ATOM 31 C VAL A 3 6.411 4.835 -6.597 1.00 0.00 C ATOM 32 O VAL A 3 7.539 5.045 -7.050 1.00 0.00 O ATOM 33 CB VAL A 3 4.390 5.071 -8.123 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.122 6.051 -9.045 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.355 4.332 -8.983 1.00 0.00 C ATOM 0 H VAL A 3 3.677 3.340 -6.446 1.00 0.00 H new ATOM 0 HA VAL A 3 5.914 3.560 -8.225 1.00 0.00 H new ATOM 0 HB VAL A 3 3.897 5.607 -7.312 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.400 6.725 -9.506 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.840 6.630 -8.464 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.648 5.496 -9.822 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.683 5.055 -9.445 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.867 3.764 -9.760 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.779 3.652 -8.355 1.00 0.00 H new ATOM 45 N GLU A 4 6.082 5.179 -5.347 1.00 0.00 N ATOM 46 CA GLU A 4 6.998 5.915 -4.460 1.00 0.00 C ATOM 47 C GLU A 4 8.180 5.047 -3.986 1.00 0.00 C ATOM 48 O GLU A 4 9.260 5.561 -3.684 1.00 0.00 O ATOM 49 CB GLU A 4 6.226 6.563 -3.294 1.00 0.00 C ATOM 50 CG GLU A 4 5.994 5.626 -2.102 1.00 0.00 C ATOM 51 CD GLU A 4 4.865 6.116 -1.178 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.997 7.198 -0.556 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.845 5.395 -1.054 1.00 0.00 O ATOM 0 H GLU A 4 5.182 4.959 -4.922 1.00 0.00 H new ATOM 0 HA GLU A 4 7.445 6.722 -5.040 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.775 7.440 -2.952 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.261 6.913 -3.661 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.751 4.629 -2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.916 5.538 -1.528 1.00 0.00 H new ATOM 60 N GLN A 5 8.000 3.724 -3.969 1.00 0.00 N ATOM 61 CA GLN A 5 9.044 2.756 -3.638 1.00 0.00 C ATOM 62 C GLN A 5 9.885 2.350 -4.854 1.00 0.00 C ATOM 63 O GLN A 5 11.105 2.262 -4.733 1.00 0.00 O ATOM 64 CB GLN A 5 8.407 1.519 -2.997 1.00 0.00 C ATOM 65 CG GLN A 5 7.772 1.854 -1.640 1.00 0.00 C ATOM 66 CD GLN A 5 7.327 0.600 -0.904 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.742 -0.314 -1.470 1.00 0.00 O ATOM 68 NE2 GLN A 5 7.583 0.509 0.381 1.00 0.00 N ATOM 0 H GLN A 5 7.105 3.288 -4.190 1.00 0.00 H new ATOM 0 HA GLN A 5 9.725 3.236 -2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.648 1.112 -3.665 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.164 0.746 -2.865 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.489 2.401 -1.027 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.915 2.511 -1.791 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.070 1.267 0.859 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.295 -0.320 0.901 1.00 0.00 H new ATOM 77 N CYS A 6 9.266 2.085 -6.010 1.00 0.00 N ATOM 78 CA CYS A 6 9.942 1.482 -7.167 1.00 0.00 C ATOM 79 C CYS A 6 10.393 2.481 -8.247 1.00 0.00 C ATOM 80 O CYS A 6 11.435 2.265 -8.863 1.00 0.00 O ATOM 81 CB CYS A 6 9.025 0.410 -7.772 1.00 0.00 C ATOM 82 SG CYS A 6 8.671 -1.032 -6.730 1.00 0.00 S ATOM 0 H CYS A 6 8.278 2.283 -6.171 1.00 0.00 H new ATOM 0 HA CYS A 6 10.868 1.045 -6.793 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.078 0.881 -8.037 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.477 0.058 -8.700 1.00 0.00 H new ATOM 87 N CYS A 7 9.647 3.567 -8.494 1.00 0.00 N ATOM 88 CA CYS A 7 9.959 4.493 -9.593 1.00 0.00 C ATOM 89 C CYS A 7 10.974 5.574 -9.173 1.00 0.00 C ATOM 90 O CYS A 7 12.007 5.760 -9.822 1.00 0.00 O ATOM 91 CB CYS A 7 8.658 5.103 -10.140 1.00 0.00 C ATOM 92 SG CYS A 7 8.874 6.100 -11.643 1.00 0.00 S ATOM 0 H CYS A 7 8.825 3.826 -7.949 1.00 0.00 H new ATOM 0 HA CYS A 7 10.440 3.929 -10.392 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.953 4.298 -10.350 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.209 5.726 -9.366 1.00 0.00 H new ATOM 97 N THR A 8 10.706 6.264 -8.055 1.00 0.00 N ATOM 98 CA THR A 8 11.540 7.373 -7.528 1.00 0.00 C ATOM 99 C THR A 8 12.596 6.923 -6.498 1.00 0.00 C ATOM 100 O THR A 8 13.479 7.693 -6.115 1.00 0.00 O ATOM 101 CB THR A 8 10.625 8.486 -6.995 1.00 0.00 C ATOM 102 OG1 THR A 8 11.312 9.718 -6.904 1.00 0.00 O ATOM 103 CG2 THR A 8 9.995 8.171 -5.640 1.00 0.00 C ATOM 0 H THR A 8 9.890 6.069 -7.475 1.00 0.00 H new ATOM 0 HA THR A 8 12.132 7.767 -8.354 1.00 0.00 H new ATOM 0 HB THR A 8 9.818 8.557 -7.724 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.233 9.558 -6.610 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.363 9.003 -5.330 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.391 7.267 -5.721 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.781 8.017 -4.900 1.00 0.00 H new ATOM 111 N SER A 9 12.539 5.654 -6.089 1.00 0.00 N ATOM 112 CA SER A 9 13.497 4.978 -5.200 1.00 0.00 C ATOM 113 C SER A 9 13.733 3.521 -5.651 1.00 0.00 C ATOM 114 O SER A 9 13.283 3.118 -6.728 1.00 0.00 O ATOM 115 CB SER A 9 12.977 5.072 -3.757 1.00 0.00 C ATOM 116 OG SER A 9 14.013 4.770 -2.837 1.00 0.00 O ATOM 0 H SER A 9 11.784 5.034 -6.383 1.00 0.00 H new ATOM 0 HA SER A 9 14.469 5.470 -5.249 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.594 6.074 -3.567 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.146 4.381 -3.618 1.00 0.00 H new ATOM 0 HG SER A 9 13.668 4.836 -1.922 1.00 0.00 H new ATOM 122 N ILE A 10 14.445 2.722 -4.852 1.00 0.00 N ATOM 123 CA ILE A 10 14.654 1.278 -5.058 1.00 0.00 C ATOM 124 C ILE A 10 13.694 0.468 -4.171 1.00 0.00 C ATOM 125 O ILE A 10 13.515 0.774 -2.988 1.00 0.00 O ATOM 126 CB ILE A 10 16.140 0.902 -4.836 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.015 1.625 -5.888 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.345 -0.626 -4.892 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.520 1.344 -5.802 1.00 0.00 C ATOM 0 H ILE A 10 14.910 3.070 -4.014 1.00 0.00 H new ATOM 0 HA ILE A 10 14.422 1.025 -6.092 1.00 0.00 H new ATOM 0 HB ILE A 10 16.443 1.227 -3.841 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.667 1.342 -6.881 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.858 2.699 -5.789 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.398 -0.858 -4.733 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.747 -1.102 -4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.035 -0.999 -5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.039 1.899 -6.583 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.893 1.656 -4.826 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.699 0.277 -5.935 1.00 0.00 H new ATOM 141 N CYS A 11 13.108 -0.595 -4.731 1.00 0.00 N ATOM 142 CA CYS A 11 12.201 -1.524 -4.053 1.00 0.00 C ATOM 143 C CYS A 11 12.673 -2.985 -4.188 1.00 0.00 C ATOM 144 O CYS A 11 13.553 -3.296 -4.995 1.00 0.00 O ATOM 145 CB CYS A 11 10.778 -1.316 -4.591 1.00 0.00 C ATOM 146 SG CYS A 11 10.484 -1.847 -6.299 1.00 0.00 S ATOM 0 H CYS A 11 13.259 -0.841 -5.709 1.00 0.00 H new ATOM 0 HA CYS A 11 12.203 -1.312 -2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.085 -1.850 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.534 -0.256 -4.515 1.00 0.00 H new ATOM 151 N SER A 12 12.086 -3.880 -3.388 1.00 0.00 N ATOM 152 CA SER A 12 12.456 -5.302 -3.303 1.00 0.00 C ATOM 153 C SER A 12 11.243 -6.232 -3.320 1.00 0.00 C ATOM 154 O SER A 12 10.110 -5.793 -3.127 1.00 0.00 O ATOM 155 CB SER A 12 13.237 -5.549 -2.004 1.00 0.00 C ATOM 156 OG SER A 12 12.385 -5.403 -0.875 1.00 0.00 O ATOM 0 H SER A 12 11.319 -3.632 -2.763 1.00 0.00 H new ATOM 0 HA SER A 12 13.062 -5.525 -4.181 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.666 -6.551 -2.016 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.068 -4.847 -1.933 1.00 0.00 H new ATOM 0 HG SER A 12 12.897 -5.565 -0.055 1.00 0.00 H new ATOM 162 N LEU A 13 11.494 -7.536 -3.468 1.00 0.00 N ATOM 163 CA LEU A 13 10.545 -8.638 -3.287 1.00 0.00 C ATOM 164 C LEU A 13 9.688 -8.457 -2.018 1.00 0.00 C ATOM 165 O LEU A 13 8.478 -8.681 -2.040 1.00 0.00 O ATOM 166 CB LEU A 13 11.408 -9.917 -3.194 1.00 0.00 C ATOM 167 CG LEU A 13 10.712 -11.196 -2.690 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.586 -11.640 -3.615 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.733 -12.331 -2.602 1.00 0.00 C ATOM 0 H LEU A 13 12.420 -7.870 -3.733 1.00 0.00 H new ATOM 0 HA LEU A 13 9.837 -8.684 -4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.818 -10.122 -4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.252 -9.709 -2.536 1.00 0.00 H new ATOM 0 HG LEU A 13 10.288 -10.969 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.125 -12.545 -3.219 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.837 -10.851 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.989 -11.842 -4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.241 -13.236 -2.245 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.159 -12.514 -3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 13 12.527 -12.053 -1.909 1.00 0.00 H new ATOM 181 N TYR A 14 10.309 -7.986 -0.931 1.00 0.00 N ATOM 182 CA TYR A 14 9.673 -7.851 0.383 1.00 0.00 C ATOM 183 C TYR A 14 8.755 -6.620 0.495 1.00 0.00 C ATOM 184 O TYR A 14 7.956 -6.524 1.427 1.00 0.00 O ATOM 185 CB TYR A 14 10.764 -7.874 1.466 1.00 0.00 C ATOM 186 CG TYR A 14 11.703 -9.065 1.339 1.00 0.00 C ATOM 187 CD1 TYR A 14 11.248 -10.359 1.660 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.015 -8.885 0.851 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.091 -11.474 1.483 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.867 -9.997 0.680 1.00 0.00 C ATOM 191 CZ TYR A 14 13.403 -11.297 0.989 1.00 0.00 C ATOM 192 OH TYR A 14 14.225 -12.370 0.813 1.00 0.00 O ATOM 0 H TYR A 14 11.283 -7.683 -0.940 1.00 0.00 H new ATOM 0 HA TYR A 14 9.003 -8.699 0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.344 -6.953 1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.293 -7.893 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.248 -10.497 2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.368 -7.894 0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.734 -12.464 1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.873 -9.855 0.313 1.00 0.00 H new ATOM 0 HH TYR A 14 15.089 -12.066 0.465 1.00 0.00 H new ATOM 202 N GLN A 15 8.839 -5.699 -0.472 1.00 0.00 N ATOM 203 CA GLN A 15 7.911 -4.581 -0.667 1.00 0.00 C ATOM 204 C GLN A 15 6.873 -4.930 -1.741 1.00 0.00 C ATOM 205 O GLN A 15 5.679 -4.754 -1.513 1.00 0.00 O ATOM 206 CB GLN A 15 8.698 -3.315 -1.044 1.00 0.00 C ATOM 207 CG GLN A 15 9.702 -2.858 0.031 1.00 0.00 C ATOM 208 CD GLN A 15 9.080 -2.496 1.382 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.908 -2.162 1.510 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.852 -2.521 2.443 1.00 0.00 N ATOM 0 H GLN A 15 9.585 -5.713 -1.167 1.00 0.00 H new ATOM 0 HA GLN A 15 7.375 -4.390 0.263 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.236 -3.497 -1.974 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.994 -2.506 -1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.433 -3.652 0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.246 -1.992 -0.346 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.830 -2.796 2.356 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.474 -2.265 3.355 1.00 0.00 H new ATOM 219 N LEU A 16 7.311 -5.515 -2.858 1.00 0.00 N ATOM 220 CA LEU A 16 6.491 -5.894 -4.011 1.00 0.00 C ATOM 221 C LEU A 16 5.336 -6.845 -3.658 1.00 0.00 C ATOM 222 O LEU A 16 4.222 -6.640 -4.137 1.00 0.00 O ATOM 223 CB LEU A 16 7.426 -6.514 -5.067 1.00 0.00 C ATOM 224 CG LEU A 16 8.288 -5.493 -5.833 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.440 -6.169 -6.570 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.462 -4.781 -6.894 1.00 0.00 C ATOM 0 H LEU A 16 8.295 -5.749 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 16 6.004 -5.000 -4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.084 -7.231 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.824 -7.073 -5.784 1.00 0.00 H new ATOM 0 HG LEU A 16 8.668 -4.796 -5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.025 -5.417 -7.098 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.077 -6.686 -5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.042 -6.888 -7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.090 -4.064 -7.423 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.070 -5.512 -7.601 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.634 -4.256 -6.418 1.00 0.00 H new ATOM 238 N GLU A 17 5.538 -7.828 -2.772 1.00 0.00 N ATOM 239 CA GLU A 17 4.451 -8.731 -2.350 1.00 0.00 C ATOM 240 C GLU A 17 3.278 -8.029 -1.634 1.00 0.00 C ATOM 241 O GLU A 17 2.166 -8.564 -1.624 1.00 0.00 O ATOM 242 CB GLU A 17 4.982 -9.881 -1.476 1.00 0.00 C ATOM 243 CG GLU A 17 5.662 -10.971 -2.314 1.00 0.00 C ATOM 244 CD GLU A 17 5.610 -12.333 -1.601 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.460 -12.607 -0.718 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.699 -13.137 -1.927 1.00 0.00 O ATOM 0 H GLU A 17 6.438 -8.021 -2.333 1.00 0.00 H new ATOM 0 HA GLU A 17 4.049 -9.130 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.692 -9.486 -0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.158 -10.318 -0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.172 -11.046 -3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.700 -10.695 -2.502 1.00 0.00 H new ATOM 253 N ASN A 18 3.465 -6.816 -1.099 1.00 0.00 N ATOM 254 CA ASN A 18 2.390 -6.028 -0.475 1.00 0.00 C ATOM 255 C ASN A 18 1.363 -5.494 -1.496 1.00 0.00 C ATOM 256 O ASN A 18 0.282 -5.051 -1.099 1.00 0.00 O ATOM 257 CB ASN A 18 2.994 -4.894 0.374 1.00 0.00 C ATOM 258 CG ASN A 18 3.864 -5.426 1.496 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.400 -5.814 2.559 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.153 -5.478 1.271 1.00 0.00 N ATOM 0 H ASN A 18 4.372 -6.349 -1.086 1.00 0.00 H new ATOM 0 HA ASN A 18 1.830 -6.697 0.179 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.587 -4.239 -0.265 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.191 -4.288 0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.781 -5.845 1.986 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.529 -5.152 0.381 1.00 0.00 H new ATOM 267 N TYR A 19 1.668 -5.575 -2.797 1.00 0.00 N ATOM 268 CA TYR A 19 0.785 -5.171 -3.900 1.00 0.00 C ATOM 269 C TYR A 19 0.217 -6.369 -4.683 1.00 0.00 C ATOM 270 O TYR A 19 -0.519 -6.167 -5.647 1.00 0.00 O ATOM 271 CB TYR A 19 1.517 -4.163 -4.801 1.00 0.00 C ATOM 272 CG TYR A 19 2.191 -3.053 -4.027 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.421 -2.140 -3.287 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.591 -2.983 -4.000 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.056 -1.160 -2.506 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.238 -1.998 -3.232 1.00 0.00 C ATOM 277 CZ TYR A 19 3.464 -1.094 -2.467 1.00 0.00 C ATOM 278 OH TYR A 19 4.050 -0.143 -1.698 1.00 0.00 O ATOM 0 H TYR A 19 2.565 -5.935 -3.122 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.090 -4.680 -3.475 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.265 -4.691 -5.393 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.805 -3.728 -5.502 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.343 -2.192 -3.319 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.175 -3.689 -4.572 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.466 -0.458 -1.936 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.316 -1.932 -3.226 1.00 0.00 H new ATOM 0 HH TYR A 19 4.993 -0.370 -1.559 1.00 0.00 H new ATOM 288 N CYS A 20 0.511 -7.615 -4.290 1.00 0.00 N ATOM 289 CA CYS A 20 -0.105 -8.797 -4.907 1.00 0.00 C ATOM 290 C CYS A 20 -1.541 -9.036 -4.405 1.00 0.00 C ATOM 291 O CYS A 20 -1.909 -8.627 -3.301 1.00 0.00 O ATOM 292 CB CYS A 20 0.763 -10.045 -4.712 1.00 0.00 C ATOM 293 SG CYS A 20 2.444 -9.910 -5.364 1.00 0.00 S ATOM 0 H CYS A 20 1.174 -7.831 -3.545 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.170 -8.595 -5.976 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.819 -10.269 -3.647 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.270 -10.891 -5.190 1.00 0.00 H new ATOM 383 N HIS B 5 15.920 0.782 -9.688 1.00 0.00 N ATOM 384 CA HIS B 5 14.674 1.497 -9.981 1.00 0.00 C ATOM 385 C HIS B 5 13.888 0.703 -11.040 1.00 0.00 C ATOM 386 O HIS B 5 14.466 0.134 -11.973 1.00 0.00 O ATOM 387 CB HIS B 5 14.942 2.922 -10.480 1.00 0.00 C ATOM 388 CG HIS B 5 15.373 3.902 -9.416 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.742 5.084 -9.104 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.489 3.826 -8.627 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.466 5.709 -8.161 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.544 4.977 -7.829 1.00 0.00 N ATOM 0 HA HIS B 5 14.093 1.581 -9.062 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.713 2.882 -11.249 1.00 0.00 H new ATOM 0 HB3 HIS B 5 14.037 3.300 -10.955 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.875 5.426 -9.517 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.205 3.017 -8.620 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.217 6.667 -7.729 1.00 0.00 H new ATOM 400 N LEU B 6 12.567 0.674 -10.888 1.00 0.00 N ATOM 401 CA LEU B 6 11.602 -0.013 -11.749 1.00 0.00 C ATOM 402 C LEU B 6 10.380 0.901 -11.925 1.00 0.00 C ATOM 403 O LEU B 6 9.661 1.164 -10.962 1.00 0.00 O ATOM 404 CB LEU B 6 11.196 -1.360 -11.106 1.00 0.00 C ATOM 405 CG LEU B 6 12.334 -2.373 -10.886 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.859 -3.496 -9.964 1.00 0.00 C ATOM 407 CD2 LEU B 6 12.833 -2.998 -12.187 1.00 0.00 C ATOM 0 H LEU B 6 12.112 1.158 -10.114 1.00 0.00 H new ATOM 0 HA LEU B 6 12.040 -0.225 -12.724 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.729 -1.154 -10.143 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.438 -1.826 -11.735 1.00 0.00 H new ATOM 0 HG LEU B 6 13.159 -1.819 -10.439 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.669 -4.209 -9.812 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.561 -3.076 -9.003 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.008 -4.004 -10.418 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.635 -3.703 -11.968 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.012 -3.522 -12.677 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.209 -2.215 -12.846 1.00 0.00 H new ATOM 419 N CYS B 7 10.142 1.393 -13.143 1.00 0.00 N ATOM 420 CA CYS B 7 9.017 2.279 -13.461 1.00 0.00 C ATOM 421 C CYS B 7 8.336 1.882 -14.782 1.00 0.00 C ATOM 422 O CYS B 7 8.959 1.270 -15.653 1.00 0.00 O ATOM 423 CB CYS B 7 9.497 3.736 -13.447 1.00 0.00 C ATOM 424 SG CYS B 7 8.161 4.920 -13.143 1.00 0.00 S ATOM 0 H CYS B 7 10.733 1.185 -13.948 1.00 0.00 H new ATOM 0 HA CYS B 7 8.247 2.173 -12.697 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.261 3.853 -12.678 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.968 3.966 -14.402 1.00 0.00 H new ATOM 429 N GLY B 8 7.046 2.195 -14.925 1.00 0.00 N ATOM 430 CA GLY B 8 6.253 1.844 -16.108 1.00 0.00 C ATOM 431 C GLY B 8 6.212 0.331 -16.342 1.00 0.00 C ATOM 432 O GLY B 8 5.842 -0.433 -15.446 1.00 0.00 O ATOM 0 H GLY B 8 6.517 2.704 -14.217 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.237 2.220 -15.988 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.673 2.335 -16.985 1.00 0.00 H new ATOM 436 N SER B 9 6.642 -0.119 -17.523 1.00 0.00 N ATOM 437 CA SER B 9 6.674 -1.543 -17.899 1.00 0.00 C ATOM 438 C SER B 9 7.551 -2.389 -16.968 1.00 0.00 C ATOM 439 O SER B 9 7.220 -3.541 -16.690 1.00 0.00 O ATOM 440 CB SER B 9 7.186 -1.705 -19.333 1.00 0.00 C ATOM 441 OG SER B 9 6.406 -0.926 -20.235 1.00 0.00 O ATOM 0 H SER B 9 6.983 0.500 -18.258 1.00 0.00 H new ATOM 0 HA SER B 9 5.648 -1.902 -17.813 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.231 -1.398 -19.389 1.00 0.00 H new ATOM 0 HB3 SER B 9 7.146 -2.755 -19.623 1.00 0.00 H new ATOM 0 HG SER B 9 6.748 -1.040 -21.146 1.00 0.00 H new ATOM 447 N HIS B 10 8.637 -1.819 -16.434 1.00 0.00 N ATOM 448 CA HIS B 10 9.547 -2.527 -15.526 1.00 0.00 C ATOM 449 C HIS B 10 8.895 -2.793 -14.165 1.00 0.00 C ATOM 450 O HIS B 10 9.067 -3.865 -13.587 1.00 0.00 O ATOM 451 CB HIS B 10 10.828 -1.706 -15.319 1.00 0.00 C ATOM 452 CG HIS B 10 11.724 -1.638 -16.527 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.855 -2.392 -16.728 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.612 -0.787 -17.594 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.412 -2.010 -17.886 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.686 -1.032 -18.460 1.00 0.00 N ATOM 0 H HIS B 10 8.910 -0.854 -16.619 1.00 0.00 H new ATOM 0 HA HIS B 10 9.787 -3.486 -15.986 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.553 -0.692 -15.028 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.389 -2.134 -14.489 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.832 -0.055 -17.742 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.317 -2.428 -18.301 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.879 -0.564 -19.346 1.00 0.00 H new ATOM 464 N LEU B 11 8.117 -1.824 -13.670 1.00 0.00 N ATOM 465 CA LEU B 11 7.399 -1.899 -12.397 1.00 0.00 C ATOM 466 C LEU B 11 6.349 -3.015 -12.435 1.00 0.00 C ATOM 467 O LEU B 11 6.314 -3.841 -11.526 1.00 0.00 O ATOM 468 CB LEU B 11 6.793 -0.508 -12.123 1.00 0.00 C ATOM 469 CG LEU B 11 5.925 -0.356 -10.863 1.00 0.00 C ATOM 470 CD1 LEU B 11 5.983 1.108 -10.403 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.452 -0.688 -11.118 1.00 0.00 C ATOM 0 H LEU B 11 7.967 -0.942 -14.159 1.00 0.00 H new ATOM 0 HA LEU B 11 8.070 -2.156 -11.578 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.611 0.210 -12.059 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.189 -0.227 -12.986 1.00 0.00 H new ATOM 0 HG LEU B 11 6.316 -1.049 -10.117 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.372 1.233 -9.509 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.015 1.378 -10.178 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.604 1.754 -11.195 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.886 -0.564 -10.195 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.055 -0.018 -11.880 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.365 -1.719 -11.461 1.00 0.00 H new ATOM 483 N VAL B 12 5.527 -3.068 -13.491 1.00 0.00 N ATOM 484 CA VAL B 12 4.455 -4.071 -13.596 1.00 0.00 C ATOM 485 C VAL B 12 4.982 -5.467 -13.918 1.00 0.00 C ATOM 486 O VAL B 12 4.470 -6.446 -13.382 1.00 0.00 O ATOM 487 CB VAL B 12 3.345 -3.661 -14.580 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.596 -2.423 -14.076 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.823 -3.399 -16.012 1.00 0.00 C ATOM 0 H VAL B 12 5.582 -2.430 -14.285 1.00 0.00 H new ATOM 0 HA VAL B 12 4.006 -4.114 -12.604 1.00 0.00 H new ATOM 0 HB VAL B 12 2.684 -4.527 -14.621 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.817 -2.154 -14.789 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.143 -2.641 -13.109 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.294 -1.593 -13.971 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.973 -3.116 -16.633 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.555 -2.591 -16.009 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.281 -4.303 -16.414 1.00 0.00 H new ATOM 499 N GLU B 13 6.041 -5.585 -14.723 1.00 0.00 N ATOM 500 CA GLU B 13 6.657 -6.877 -15.048 1.00 0.00 C ATOM 501 C GLU B 13 7.336 -7.503 -13.819 1.00 0.00 C ATOM 502 O GLU B 13 7.139 -8.685 -13.545 1.00 0.00 O ATOM 503 CB GLU B 13 7.636 -6.697 -16.218 1.00 0.00 C ATOM 504 CG GLU B 13 8.230 -8.030 -16.691 1.00 0.00 C ATOM 505 CD GLU B 13 9.088 -7.834 -17.955 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.304 -7.542 -17.836 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.561 -7.981 -19.085 1.00 0.00 O ATOM 0 H GLU B 13 6.497 -4.789 -15.169 1.00 0.00 H new ATOM 0 HA GLU B 13 5.878 -7.575 -15.354 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.120 -6.216 -17.049 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.443 -6.030 -15.914 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.839 -8.463 -15.897 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.427 -8.737 -16.898 1.00 0.00 H new ATOM 514 N ALA B 14 8.065 -6.706 -13.034 1.00 0.00 N ATOM 515 CA ALA B 14 8.693 -7.162 -11.796 1.00 0.00 C ATOM 516 C ALA B 14 7.670 -7.495 -10.702 1.00 0.00 C ATOM 517 O ALA B 14 7.805 -8.507 -10.016 1.00 0.00 O ATOM 518 CB ALA B 14 9.638 -6.070 -11.310 1.00 0.00 C ATOM 0 H ALA B 14 8.236 -5.722 -13.242 1.00 0.00 H new ATOM 0 HA ALA B 14 9.234 -8.085 -12.006 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.119 -6.390 -10.385 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.398 -5.883 -12.068 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.074 -5.155 -11.128 1.00 0.00 H new ATOM 524 N LEU B 15 6.618 -6.681 -10.560 1.00 0.00 N ATOM 525 CA LEU B 15 5.532 -6.940 -9.625 1.00 0.00 C ATOM 526 C LEU B 15 4.788 -8.231 -10.010 1.00 0.00 C ATOM 527 O LEU B 15 4.606 -9.096 -9.160 1.00 0.00 O ATOM 528 CB LEU B 15 4.660 -5.671 -9.553 1.00 0.00 C ATOM 529 CG LEU B 15 3.377 -5.794 -8.732 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.633 -6.240 -7.294 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.656 -4.448 -8.695 1.00 0.00 C ATOM 0 H LEU B 15 6.501 -5.821 -11.096 1.00 0.00 H new ATOM 0 HA LEU B 15 5.894 -7.134 -8.615 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.261 -4.863 -9.135 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.393 -5.378 -10.568 1.00 0.00 H new ATOM 0 HG LEU B 15 2.768 -6.556 -9.219 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.685 -6.309 -6.760 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.120 -7.215 -7.297 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.277 -5.514 -6.797 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.742 -4.541 -8.109 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.305 -3.700 -8.240 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.406 -4.141 -9.711 1.00 0.00 H new ATOM 543 N TYR B 16 4.469 -8.443 -11.291 1.00 0.00 N ATOM 544 CA TYR B 16 3.852 -9.685 -11.780 1.00 0.00 C ATOM 545 C TYR B 16 4.765 -10.912 -11.623 1.00 0.00 C ATOM 546 O TYR B 16 4.285 -11.986 -11.267 1.00 0.00 O ATOM 547 CB TYR B 16 3.443 -9.491 -13.243 1.00 0.00 C ATOM 548 CG TYR B 16 2.527 -10.586 -13.761 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.133 -10.471 -13.576 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.056 -11.725 -14.397 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.273 -11.492 -14.018 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.196 -12.746 -14.853 1.00 0.00 C ATOM 553 CZ TYR B 16 0.800 -12.633 -14.664 1.00 0.00 C ATOM 554 OH TYR B 16 -0.041 -13.613 -15.089 1.00 0.00 O ATOM 0 H TYR B 16 4.632 -7.754 -12.025 1.00 0.00 H new ATOM 0 HA TYR B 16 2.974 -9.889 -11.167 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.943 -8.528 -13.349 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.340 -9.454 -13.862 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.725 -9.595 -13.093 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.123 -11.817 -14.536 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.792 -11.404 -13.863 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.605 -13.615 -15.347 1.00 0.00 H new ATOM 0 HH TYR B 16 0.478 -14.328 -15.514 1.00 0.00 H new ATOM 564 N LEU B 17 6.082 -10.759 -11.808 1.00 0.00 N ATOM 565 CA LEU B 17 7.079 -11.813 -11.566 1.00 0.00 C ATOM 566 C LEU B 17 7.184 -12.182 -10.075 1.00 0.00 C ATOM 567 O LEU B 17 7.374 -13.355 -9.747 1.00 0.00 O ATOM 568 CB LEU B 17 8.428 -11.335 -12.136 1.00 0.00 C ATOM 569 CG LEU B 17 9.598 -12.327 -11.996 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.355 -13.637 -12.749 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.875 -11.690 -12.547 1.00 0.00 C ATOM 0 H LEU B 17 6.493 -9.885 -12.136 1.00 0.00 H new ATOM 0 HA LEU B 17 6.770 -12.728 -12.071 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.295 -11.105 -13.193 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.703 -10.404 -11.640 1.00 0.00 H new ATOM 0 HG LEU B 17 9.692 -12.557 -10.935 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.211 -14.298 -12.615 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.459 -14.120 -12.359 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.221 -13.427 -13.810 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.703 -12.391 -12.448 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.733 -11.442 -13.599 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.100 -10.782 -11.987 1.00 0.00 H new ATOM 583 N VAL B 18 7.003 -11.214 -9.172 1.00 0.00 N ATOM 584 CA VAL B 18 6.958 -11.442 -7.716 1.00 0.00 C ATOM 585 C VAL B 18 5.627 -12.065 -7.292 1.00 0.00 C ATOM 586 O VAL B 18 5.598 -13.009 -6.500 1.00 0.00 O ATOM 587 CB VAL B 18 7.280 -10.135 -6.961 1.00 0.00 C ATOM 588 CG1 VAL B 18 6.814 -10.175 -5.500 1.00 0.00 C ATOM 589 CG2 VAL B 18 8.789 -9.877 -6.996 1.00 0.00 C ATOM 0 H VAL B 18 6.881 -10.235 -9.430 1.00 0.00 H new ATOM 0 HA VAL B 18 7.727 -12.166 -7.447 1.00 0.00 H new ATOM 0 HB VAL B 18 6.741 -9.332 -7.463 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.064 -9.233 -5.013 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.735 -10.326 -5.466 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.312 -10.995 -4.982 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.013 -8.953 -6.462 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.311 -10.707 -6.520 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.119 -9.787 -8.031 1.00 0.00 H new ATOM 599 N CYS B 19 4.514 -11.607 -7.865 1.00 0.00 N ATOM 600 CA CYS B 19 3.200 -12.203 -7.641 1.00 0.00 C ATOM 601 C CYS B 19 3.077 -13.594 -8.289 1.00 0.00 C ATOM 602 O CYS B 19 2.264 -14.394 -7.839 1.00 0.00 O ATOM 603 CB CYS B 19 2.116 -11.231 -8.120 1.00 0.00 C ATOM 604 SG CYS B 19 2.176 -9.587 -7.350 1.00 0.00 S ATOM 0 H CYS B 19 4.500 -10.809 -8.500 1.00 0.00 H new ATOM 0 HA CYS B 19 3.064 -12.370 -6.573 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.203 -11.115 -9.200 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.139 -11.673 -7.925 1.00 0.00 H new ATOM 609 N GLY B 20 3.894 -13.929 -9.288 1.00 0.00 N ATOM 610 CA GLY B 20 4.005 -15.272 -9.866 1.00 0.00 C ATOM 611 C GLY B 20 2.664 -15.834 -10.348 1.00 0.00 C ATOM 612 O GLY B 20 2.248 -16.913 -9.933 1.00 0.00 O ATOM 0 H GLY B 20 4.516 -13.254 -9.732 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.702 -15.244 -10.704 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.428 -15.947 -9.122 1.00 0.00 H new ATOM 616 N GLU B 21 1.968 -15.060 -11.187 1.00 0.00 N ATOM 617 CA GLU B 21 0.611 -15.321 -11.699 1.00 0.00 C ATOM 618 C GLU B 21 -0.534 -15.247 -10.659 1.00 0.00 C ATOM 619 O GLU B 21 -1.684 -15.522 -11.008 1.00 0.00 O ATOM 620 CB GLU B 21 0.551 -16.596 -12.571 1.00 0.00 C ATOM 621 CG GLU B 21 1.643 -16.672 -13.651 1.00 0.00 C ATOM 622 CD GLU B 21 1.412 -17.878 -14.578 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.871 -19.002 -14.247 1.00 0.00 O ATOM 624 OE2 GLU B 21 0.786 -17.718 -15.653 1.00 0.00 O ATOM 0 H GLU B 21 2.353 -14.187 -11.549 1.00 0.00 H new ATOM 0 HA GLU B 21 0.408 -14.468 -12.346 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.634 -17.469 -11.924 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.425 -16.648 -13.053 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.646 -15.753 -14.237 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.622 -16.753 -13.179 1.00 0.00 H new ATOM 631 N ARG B 22 -0.279 -14.818 -9.407 1.00 0.00 N ATOM 632 CA ARG B 22 -1.359 -14.503 -8.433 1.00 0.00 C ATOM 633 C ARG B 22 -2.176 -13.271 -8.854 1.00 0.00 C ATOM 634 O ARG B 22 -3.346 -13.155 -8.493 1.00 0.00 O ATOM 635 CB ARG B 22 -0.792 -14.283 -7.012 1.00 0.00 C ATOM 636 CG ARG B 22 -0.302 -15.573 -6.334 1.00 0.00 C ATOM 637 CD ARG B 22 0.364 -15.311 -4.969 1.00 0.00 C ATOM 638 NE ARG B 22 1.730 -14.762 -5.113 1.00 0.00 N ATOM 639 CZ ARG B 22 2.535 -14.322 -4.161 1.00 0.00 C ATOM 640 NH1 ARG B 22 2.199 -14.253 -2.908 1.00 0.00 N ATOM 641 NH2 ARG B 22 3.745 -13.927 -4.410 1.00 0.00 N ATOM 0 H ARG B 22 0.663 -14.680 -9.041 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.022 -15.368 -8.422 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.035 -13.575 -7.066 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.562 -13.826 -6.390 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.145 -16.250 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.409 -16.076 -6.990 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.248 -14.615 -4.395 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.405 -16.241 -4.402 1.00 0.00 H new ATOM 0 HE ARG B 22 2.096 -14.717 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.268 -14.548 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.866 -13.904 -2.220 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.103 -13.950 -5.365 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.339 -13.593 -3.651 1.00 0.00 H new ATOM 655 N GLY B 23 -1.562 -12.367 -9.624 1.00 0.00 N ATOM 656 CA GLY B 23 -2.080 -11.037 -9.966 1.00 0.00 C ATOM 657 C GLY B 23 -1.704 -9.970 -8.932 1.00 0.00 C ATOM 658 O GLY B 23 -1.235 -10.280 -7.837 1.00 0.00 O ATOM 0 H GLY B 23 -0.651 -12.549 -10.045 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.695 -10.742 -10.942 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.165 -11.086 -10.053 1.00 0.00 H new ATOM 662 N PHE B 24 -1.901 -8.702 -9.288 1.00 0.00 N ATOM 663 CA PHE B 24 -1.548 -7.534 -8.472 1.00 0.00 C ATOM 664 C PHE B 24 -2.583 -6.393 -8.522 1.00 0.00 C ATOM 665 O PHE B 24 -3.407 -6.293 -9.435 1.00 0.00 O ATOM 666 CB PHE B 24 -0.146 -7.034 -8.873 1.00 0.00 C ATOM 667 CG PHE B 24 -0.020 -6.386 -10.243 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.313 -5.017 -10.412 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.438 -7.137 -11.342 1.00 0.00 C ATOM 670 CE1 PHE B 24 -0.168 -4.410 -11.672 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.588 -6.529 -12.602 1.00 0.00 C ATOM 672 CZ PHE B 24 0.275 -5.170 -12.767 1.00 0.00 C ATOM 0 H PHE B 24 -2.324 -8.447 -10.180 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.545 -7.863 -7.433 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.186 -6.315 -8.124 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.542 -7.879 -8.831 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.650 -4.432 -9.569 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.675 -8.183 -11.218 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.397 -3.362 -11.798 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.944 -7.107 -13.442 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.375 -4.708 -13.738 1.00 0.00 H new