USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 329 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 39 SER OG : rot 180:sc= 0.0194 USER MOD Set 1.2: B 40 HIS : no HD1:sc=-0.00385 X(o=0.016,f=0.019) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.0602 USER MOD Set 2.2: A 15 GLN : amide:sc= 0 K(o=0.06,f=-0.8) USER MOD Set 3.1: A 8 THR OG1 : rot -91:sc= 0.237 USER MOD Set 3.2: A 9 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 5 GLN : amide:sc= 0.319 X(o=0.66,f=0.25) USER MOD Set 4.2: A 19 TYR OH : rot 52:sc= 0.343 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00705 X(o=-0.0071,f=-0.4) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 33 ASN : amide:sc= 0.22 X(o=0.22,f=0) USER MOD Single : B 34 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : B 35 HIS : no HD1:sc=-0.00776 X(o=-0.0078,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.162 1.493 -2.208 1.00 25.00 N ATOM 2 CA GLY A 1 4.128 1.027 -1.138 1.00 25.00 C ATOM 3 C GLY A 1 4.810 -0.302 -1.332 1.00 25.00 C ATOM 4 O GLY A 1 4.256 -1.185 -1.919 1.00 25.00 O ATOM 0 H1 GLY A 1 2.770 2.419 -1.942 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.663 1.576 -3.116 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.389 0.804 -2.302 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.902 1.787 -1.033 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.587 0.990 -0.193 1.00 25.00 H new ATOM 9 N ILE A 2 6.024 -0.493 -0.773 1.00 25.00 N ATOM 10 CA ILE A 2 6.736 -1.777 -0.956 1.00 25.00 C ATOM 11 C ILE A 2 5.981 -2.945 -0.364 1.00 25.00 C ATOM 12 O ILE A 2 6.001 -4.068 -0.846 1.00 25.00 O ATOM 13 CB ILE A 2 8.195 -1.739 -0.382 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.935 -3.023 -0.838 1.00 25.00 C ATOM 15 CG2 ILE A 2 8.225 -1.582 1.156 1.00 25.00 C ATOM 16 CD1 ILE A 2 10.407 -3.068 -0.360 1.00 25.00 C ATOM 0 H ILE A 2 6.519 0.199 -0.210 1.00 25.00 H new ATOM 0 HA ILE A 2 6.798 -1.923 -2.034 1.00 25.00 H new ATOM 0 HB ILE A 2 8.704 -0.858 -0.774 1.00 25.00 H new ATOM 0 HG12 ILE A 2 8.407 -3.897 -0.456 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.909 -3.085 -1.926 1.00 25.00 H new ATOM 0 HG21 ILE A 2 9.259 -1.562 1.500 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.731 -0.652 1.436 1.00 25.00 H new ATOM 0 HG23 ILE A 2 7.706 -2.422 1.618 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.875 -3.989 -0.708 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.947 -2.211 -0.764 1.00 25.00 H new ATOM 0 HD13 ILE A 2 10.437 -3.035 0.729 1.00 25.00 H new ATOM 28 N VAL A 3 5.269 -2.728 0.754 1.00 25.00 N ATOM 29 CA VAL A 3 4.460 -3.819 1.344 1.00 25.00 C ATOM 30 C VAL A 3 3.406 -4.291 0.362 1.00 25.00 C ATOM 31 O VAL A 3 3.379 -5.455 0.034 1.00 25.00 O ATOM 32 CB VAL A 3 3.788 -3.366 2.674 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.942 -4.469 3.302 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.861 -2.900 3.665 1.00 25.00 C ATOM 0 H VAL A 3 5.233 -1.841 1.257 1.00 25.00 H new ATOM 0 HA VAL A 3 5.132 -4.648 1.567 1.00 25.00 H new ATOM 0 HB VAL A 3 3.117 -2.540 2.437 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.495 -4.103 4.227 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.153 -4.762 2.609 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.572 -5.331 3.520 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.386 -2.584 4.594 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.548 -3.721 3.870 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.413 -2.063 3.237 1.00 25.00 H new ATOM 44 N GLU A 4 2.578 -3.404 -0.142 1.00 25.00 N ATOM 45 CA GLU A 4 1.413 -3.861 -0.949 1.00 25.00 C ATOM 46 C GLU A 4 1.885 -4.360 -2.297 1.00 25.00 C ATOM 47 O GLU A 4 1.291 -5.254 -2.869 1.00 25.00 O ATOM 48 CB GLU A 4 0.390 -2.771 -1.103 1.00 25.00 C ATOM 49 CG GLU A 4 0.790 -1.659 -1.989 1.00 25.00 C ATOM 50 CD GLU A 4 -0.203 -0.523 -1.943 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.021 0.455 -1.318 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.254 -0.721 -2.663 1.00 25.00 O ATOM 0 H GLU A 4 2.662 -2.394 -0.028 1.00 25.00 H new ATOM 0 HA GLU A 4 0.929 -4.683 -0.421 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.531 -3.209 -1.488 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.162 -2.366 -0.117 1.00 25.00 H new ATOM 0 HG2 GLU A 4 1.774 -1.294 -1.694 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.879 -2.023 -3.012 1.00 25.00 H new ATOM 60 N GLN A 5 2.987 -3.823 -2.785 1.00 25.00 N ATOM 61 CA GLN A 5 3.655 -4.349 -4.018 1.00 25.00 C ATOM 62 C GLN A 5 4.163 -5.768 -3.818 1.00 25.00 C ATOM 63 O GLN A 5 3.883 -6.663 -4.646 1.00 25.00 O ATOM 64 CB GLN A 5 4.906 -3.475 -4.368 1.00 25.00 C ATOM 65 CG GLN A 5 5.577 -3.843 -5.670 1.00 25.00 C ATOM 66 CD GLN A 5 6.867 -4.648 -5.479 1.00 25.00 C ATOM 67 OE1 GLN A 5 7.857 -4.151 -4.936 1.00 25.00 O ATOM 68 NE2 GLN A 5 6.890 -5.870 -5.956 1.00 25.00 N ATOM 0 H GLN A 5 3.459 -3.022 -2.365 1.00 25.00 H new ATOM 0 HA GLN A 5 2.909 -4.323 -4.812 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.603 -2.429 -4.412 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.633 -3.563 -3.561 1.00 25.00 H new ATOM 0 HG2 GLN A 5 4.882 -4.422 -6.278 1.00 25.00 H new ATOM 0 HG3 GLN A 5 5.804 -2.932 -6.224 1.00 25.00 H new ATOM 0 HE21 GLN A 5 6.059 -6.260 -6.401 1.00 25.00 H new ATOM 0 HE22 GLN A 5 7.739 -6.430 -5.882 1.00 25.00 H new ATOM 77 N CYS A 6 4.971 -5.996 -2.792 1.00 25.00 N ATOM 78 CA CYS A 6 5.605 -7.315 -2.709 1.00 25.00 C ATOM 79 C CYS A 6 4.666 -8.377 -2.193 1.00 25.00 C ATOM 80 O CYS A 6 4.831 -9.527 -2.404 1.00 25.00 O ATOM 81 CB CYS A 6 6.890 -7.322 -1.828 1.00 25.00 C ATOM 82 SG CYS A 6 8.368 -7.892 -2.772 1.00 25.00 S ATOM 0 H CYS A 6 5.197 -5.337 -2.047 1.00 25.00 H new ATOM 0 HA CYS A 6 5.883 -7.546 -3.737 1.00 25.00 H new ATOM 0 HB2 CYS A 6 7.071 -6.319 -1.442 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.736 -7.972 -0.967 1.00 25.00 H new ATOM 87 N CYS A 7 3.627 -7.955 -1.522 1.00 25.00 N ATOM 88 CA CYS A 7 2.641 -8.860 -0.956 1.00 25.00 C ATOM 89 C CYS A 7 1.708 -9.438 -2.006 1.00 25.00 C ATOM 90 O CYS A 7 0.951 -10.404 -1.719 1.00 25.00 O ATOM 91 CB CYS A 7 1.889 -8.139 0.189 1.00 25.00 C ATOM 92 SG CYS A 7 1.080 -9.290 1.377 1.00 25.00 S ATOM 0 H CYS A 7 3.433 -6.969 -1.347 1.00 25.00 H new ATOM 0 HA CYS A 7 3.156 -9.725 -0.539 1.00 25.00 H new ATOM 0 HB2 CYS A 7 2.591 -7.505 0.731 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.132 -7.483 -0.241 1.00 25.00 H new ATOM 97 N THR A 8 1.781 -8.893 -3.221 1.00 25.00 N ATOM 98 CA THR A 8 0.932 -9.392 -4.329 1.00 25.00 C ATOM 99 C THR A 8 1.779 -9.936 -5.502 1.00 25.00 C ATOM 100 O THR A 8 1.259 -10.541 -6.418 1.00 25.00 O ATOM 101 CB THR A 8 0.051 -8.231 -4.833 1.00 25.00 C ATOM 102 OG1 THR A 8 0.829 -7.150 -5.294 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.929 -7.765 -3.770 1.00 25.00 C ATOM 0 H THR A 8 2.401 -8.123 -3.470 1.00 25.00 H new ATOM 0 HA THR A 8 0.321 -10.212 -3.953 1.00 25.00 H new ATOM 0 HB THR A 8 -0.524 -8.617 -5.675 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.995 -6.528 -4.555 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.531 -6.946 -4.164 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.581 -8.592 -3.488 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.379 -7.422 -2.894 1.00 25.00 H new ATOM 111 N SER A 9 3.100 -9.696 -5.492 1.00 25.00 N ATOM 112 CA SER A 9 3.968 -10.197 -6.604 1.00 25.00 C ATOM 113 C SER A 9 5.103 -11.079 -6.061 1.00 25.00 C ATOM 114 O SER A 9 5.410 -11.078 -4.898 1.00 25.00 O ATOM 115 CB SER A 9 4.573 -9.011 -7.325 1.00 25.00 C ATOM 116 OG SER A 9 3.579 -8.111 -7.652 1.00 25.00 O ATOM 0 H SER A 9 3.590 -9.179 -4.762 1.00 25.00 H new ATOM 0 HA SER A 9 3.357 -10.792 -7.282 1.00 25.00 H new ATOM 0 HB2 SER A 9 5.319 -8.530 -6.692 1.00 25.00 H new ATOM 0 HB3 SER A 9 5.087 -9.344 -8.227 1.00 25.00 H new ATOM 0 HG SER A 9 3.973 -7.343 -8.117 1.00 25.00 H new ATOM 122 N ILE A 10 5.740 -11.811 -6.951 1.00 25.00 N ATOM 123 CA ILE A 10 6.920 -12.547 -6.598 1.00 25.00 C ATOM 124 C ILE A 10 7.964 -11.453 -6.388 1.00 25.00 C ATOM 125 O ILE A 10 8.012 -10.502 -7.196 1.00 25.00 O ATOM 126 CB ILE A 10 7.399 -13.453 -7.758 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.335 -14.578 -8.015 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.775 -14.067 -7.471 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.296 -15.720 -6.941 1.00 25.00 C ATOM 0 H ILE A 10 5.454 -11.908 -7.925 1.00 25.00 H new ATOM 0 HA ILE A 10 6.749 -13.193 -5.737 1.00 25.00 H new ATOM 0 HB ILE A 10 7.503 -12.838 -8.652 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.349 -14.117 -8.068 1.00 25.00 H new ATOM 0 HG13 ILE A 10 6.531 -15.025 -8.990 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.075 -14.696 -8.309 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.507 -13.271 -7.334 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.722 -14.671 -6.565 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.529 -16.446 -7.210 1.00 25.00 H new ATOM 0 HD12 ILE A 10 7.266 -16.215 -6.901 1.00 25.00 H new ATOM 0 HD13 ILE A 10 6.066 -15.294 -5.965 1.00 25.00 H new ATOM 141 N CYS A 11 8.719 -11.511 -5.312 1.00 25.00 N ATOM 142 CA CYS A 11 9.674 -10.447 -5.068 1.00 25.00 C ATOM 143 C CYS A 11 10.995 -10.672 -5.867 1.00 25.00 C ATOM 144 O CYS A 11 11.741 -11.660 -5.680 1.00 25.00 O ATOM 145 CB CYS A 11 9.930 -10.349 -3.590 1.00 25.00 C ATOM 146 SG CYS A 11 8.377 -9.909 -2.740 1.00 25.00 S ATOM 0 H CYS A 11 8.696 -12.254 -4.614 1.00 25.00 H new ATOM 0 HA CYS A 11 9.258 -9.503 -5.420 1.00 25.00 H new ATOM 0 HB2 CYS A 11 10.310 -11.298 -3.211 1.00 25.00 H new ATOM 0 HB3 CYS A 11 10.694 -9.597 -3.390 1.00 25.00 H new ATOM 151 N SER A 12 11.268 -9.759 -6.784 1.00 25.00 N ATOM 152 CA SER A 12 12.514 -9.818 -7.544 1.00 25.00 C ATOM 153 C SER A 12 13.586 -9.139 -6.644 1.00 25.00 C ATOM 154 O SER A 12 13.345 -8.028 -6.204 1.00 25.00 O ATOM 155 CB SER A 12 12.349 -9.043 -8.841 1.00 25.00 C ATOM 156 OG SER A 12 10.945 -8.951 -9.084 1.00 25.00 O ATOM 0 H SER A 12 10.657 -8.978 -7.021 1.00 25.00 H new ATOM 0 HA SER A 12 12.796 -10.840 -7.798 1.00 25.00 H new ATOM 0 HB2 SER A 12 12.794 -8.051 -8.759 1.00 25.00 H new ATOM 0 HB3 SER A 12 12.852 -9.552 -9.663 1.00 25.00 H new ATOM 0 HG SER A 12 10.789 -8.455 -9.914 1.00 25.00 H new ATOM 162 N LEU A 13 14.745 -9.771 -6.411 1.00 25.00 N ATOM 163 CA LEU A 13 15.792 -9.167 -5.627 1.00 25.00 C ATOM 164 C LEU A 13 16.374 -7.996 -6.369 1.00 25.00 C ATOM 165 O LEU A 13 16.792 -7.014 -5.769 1.00 25.00 O ATOM 166 CB LEU A 13 16.886 -10.181 -5.250 1.00 25.00 C ATOM 167 CG LEU A 13 17.905 -10.611 -6.332 1.00 25.00 C ATOM 168 CD1 LEU A 13 19.125 -9.681 -6.291 1.00 25.00 C ATOM 169 CD2 LEU A 13 18.356 -12.038 -6.186 1.00 25.00 C ATOM 0 H LEU A 13 14.966 -10.703 -6.762 1.00 25.00 H new ATOM 0 HA LEU A 13 15.354 -8.814 -4.693 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.448 -9.765 -4.413 1.00 25.00 H new ATOM 0 HB3 LEU A 13 16.391 -11.081 -4.886 1.00 25.00 H new ATOM 0 HG LEU A 13 17.396 -10.535 -7.293 1.00 25.00 H new ATOM 0 HD11 LEU A 13 19.841 -9.986 -7.054 1.00 25.00 H new ATOM 0 HD12 LEU A 13 18.807 -8.656 -6.481 1.00 25.00 H new ATOM 0 HD13 LEU A 13 19.594 -9.740 -5.309 1.00 25.00 H new ATOM 0 HD21 LEU A 13 19.069 -12.277 -6.975 1.00 25.00 H new ATOM 0 HD22 LEU A 13 18.831 -12.172 -5.214 1.00 25.00 H new ATOM 0 HD23 LEU A 13 17.495 -12.701 -6.263 1.00 25.00 H new ATOM 181 N TYR A 14 16.373 -8.095 -7.689 1.00 25.00 N ATOM 182 CA TYR A 14 16.879 -7.060 -8.576 1.00 25.00 C ATOM 183 C TYR A 14 16.083 -5.822 -8.337 1.00 25.00 C ATOM 184 O TYR A 14 16.642 -4.727 -8.223 1.00 25.00 O ATOM 185 CB TYR A 14 16.707 -7.544 -10.044 1.00 25.00 C ATOM 186 CG TYR A 14 17.390 -6.654 -11.028 1.00 25.00 C ATOM 187 CD1 TYR A 14 16.780 -5.424 -11.432 1.00 25.00 C ATOM 188 CD2 TYR A 14 18.632 -6.993 -11.574 1.00 25.00 C ATOM 189 CE1 TYR A 14 17.414 -4.586 -12.386 1.00 25.00 C ATOM 190 CE2 TYR A 14 19.289 -6.149 -12.513 1.00 25.00 C ATOM 191 CZ TYR A 14 18.689 -4.961 -12.886 1.00 25.00 C ATOM 192 OH TYR A 14 19.316 -4.144 -13.785 1.00 25.00 O ATOM 0 H TYR A 14 16.014 -8.912 -8.183 1.00 25.00 H new ATOM 0 HA TYR A 14 17.934 -6.855 -8.392 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.104 -8.555 -10.138 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.645 -7.595 -10.283 1.00 25.00 H new ATOM 0 HD1 TYR A 14 15.831 -5.131 -11.008 1.00 25.00 H new ATOM 0 HD2 TYR A 14 19.104 -7.918 -11.276 1.00 25.00 H new ATOM 0 HE1 TYR A 14 16.935 -3.679 -12.726 1.00 25.00 H new ATOM 0 HE2 TYR A 14 20.244 -6.433 -12.929 1.00 25.00 H new ATOM 0 HH TYR A 14 20.180 -4.534 -14.034 1.00 25.00 H new ATOM 202 N GLN A 15 14.772 -5.980 -8.214 1.00 25.00 N ATOM 203 CA GLN A 15 13.942 -4.850 -7.958 1.00 25.00 C ATOM 204 C GLN A 15 14.035 -4.388 -6.505 1.00 25.00 C ATOM 205 O GLN A 15 14.067 -3.205 -6.225 1.00 25.00 O ATOM 206 CB GLN A 15 12.474 -5.224 -8.276 1.00 25.00 C ATOM 207 CG GLN A 15 11.423 -4.083 -8.074 1.00 25.00 C ATOM 208 CD GLN A 15 9.989 -4.518 -8.356 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.702 -5.705 -8.448 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.089 -3.583 -8.457 1.00 25.00 N ATOM 0 H GLN A 15 14.282 -6.872 -8.289 1.00 25.00 H new ATOM 0 HA GLN A 15 14.283 -4.031 -8.591 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.421 -5.562 -9.311 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.190 -6.069 -7.649 1.00 25.00 H new ATOM 0 HG2 GLN A 15 11.488 -3.717 -7.049 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.676 -3.248 -8.727 1.00 25.00 H new ATOM 0 HE21 GLN A 15 9.360 -2.603 -8.376 1.00 25.00 H new ATOM 0 HE22 GLN A 15 8.113 -3.830 -8.617 1.00 25.00 H new ATOM 219 N LEU A 16 14.119 -5.347 -5.566 1.00 25.00 N ATOM 220 CA LEU A 16 14.150 -5.007 -4.139 1.00 25.00 C ATOM 221 C LEU A 16 15.382 -4.170 -3.827 1.00 25.00 C ATOM 222 O LEU A 16 15.306 -3.261 -3.011 1.00 25.00 O ATOM 223 CB LEU A 16 14.113 -6.283 -3.262 1.00 25.00 C ATOM 224 CG LEU A 16 13.676 -6.099 -1.787 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.514 -7.026 -1.469 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.797 -6.346 -0.783 1.00 25.00 C ATOM 0 H LEU A 16 14.166 -6.346 -5.768 1.00 25.00 H new ATOM 0 HA LEU A 16 13.262 -4.420 -3.905 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.438 -6.999 -3.731 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.107 -6.730 -3.270 1.00 25.00 H new ATOM 0 HG LEU A 16 13.380 -5.055 -1.688 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.214 -6.890 -0.430 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.674 -6.794 -2.123 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.820 -8.060 -1.625 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.418 -6.199 0.229 1.00 25.00 H new ATOM 0 HD22 LEU A 16 15.162 -7.368 -0.889 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.613 -5.648 -0.970 1.00 25.00 H new ATOM 238 N GLU A 17 16.508 -4.405 -4.512 1.00 25.00 N ATOM 239 CA GLU A 17 17.720 -3.617 -4.278 1.00 25.00 C ATOM 240 C GLU A 17 17.614 -2.123 -4.693 1.00 25.00 C ATOM 241 O GLU A 17 18.340 -1.266 -4.241 1.00 25.00 O ATOM 242 CB GLU A 17 18.875 -4.236 -5.086 1.00 25.00 C ATOM 243 CG GLU A 17 19.384 -5.556 -4.449 1.00 25.00 C ATOM 244 CD GLU A 17 20.292 -6.358 -5.355 1.00 25.00 C ATOM 245 OE1 GLU A 17 21.387 -6.730 -5.067 1.00 25.00 O ATOM 246 OE2 GLU A 17 19.809 -6.596 -6.531 1.00 25.00 O ATOM 0 H GLU A 17 16.603 -5.128 -5.226 1.00 25.00 H new ATOM 0 HA GLU A 17 17.885 -3.641 -3.201 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.542 -4.430 -6.106 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.697 -3.523 -5.149 1.00 25.00 H new ATOM 0 HG2 GLU A 17 19.919 -5.322 -3.528 1.00 25.00 H new ATOM 0 HG3 GLU A 17 18.527 -6.170 -4.173 1.00 25.00 H new ATOM 254 N ASN A 18 16.637 -1.774 -5.521 1.00 25.00 N ATOM 255 CA ASN A 18 16.380 -0.379 -5.827 1.00 25.00 C ATOM 256 C ASN A 18 15.738 0.340 -4.654 1.00 25.00 C ATOM 257 O ASN A 18 15.839 1.563 -4.578 1.00 25.00 O ATOM 258 CB ASN A 18 15.459 -0.291 -7.034 1.00 25.00 C ATOM 259 CG ASN A 18 15.397 1.105 -7.580 1.00 25.00 C ATOM 260 OD1 ASN A 18 16.422 1.773 -7.737 1.00 25.00 O ATOM 261 ND2 ASN A 18 14.222 1.570 -7.875 1.00 25.00 N ATOM 0 H ASN A 18 16.016 -2.435 -5.988 1.00 25.00 H new ATOM 0 HA ASN A 18 17.334 0.103 -6.040 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.810 -0.971 -7.810 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.458 -0.617 -6.753 1.00 25.00 H new ATOM 0 HD21 ASN A 18 14.126 2.514 -8.249 1.00 25.00 H new ATOM 0 HD22 ASN A 18 13.394 0.991 -7.733 1.00 25.00 H new ATOM 268 N TYR A 19 15.163 -0.399 -3.715 1.00 25.00 N ATOM 269 CA TYR A 19 14.623 0.236 -2.511 1.00 25.00 C ATOM 270 C TYR A 19 15.755 0.576 -1.573 1.00 25.00 C ATOM 271 O TYR A 19 15.630 1.341 -0.622 1.00 25.00 O ATOM 272 CB TYR A 19 13.616 -0.664 -1.781 1.00 25.00 C ATOM 273 CG TYR A 19 12.307 -0.819 -2.571 1.00 25.00 C ATOM 274 CD1 TYR A 19 12.181 -1.794 -3.586 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.188 -0.002 -2.312 1.00 25.00 C ATOM 276 CE1 TYR A 19 11.028 -1.928 -4.327 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.013 -0.151 -3.060 1.00 25.00 C ATOM 278 CZ TYR A 19 9.951 -1.136 -4.074 1.00 25.00 C ATOM 279 OH TYR A 19 8.803 -1.243 -4.826 1.00 25.00 O ATOM 0 H TYR A 19 15.058 -1.413 -3.756 1.00 25.00 H new ATOM 0 HA TYR A 19 14.097 1.138 -2.823 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.059 -1.646 -1.617 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.399 -0.244 -0.799 1.00 25.00 H new ATOM 0 HD1 TYR A 19 13.013 -2.453 -3.786 1.00 25.00 H new ATOM 0 HD2 TYR A 19 11.237 0.743 -1.532 1.00 25.00 H new ATOM 0 HE1 TYR A 19 10.978 -2.666 -5.114 1.00 25.00 H new ATOM 0 HE2 TYR A 19 9.160 0.482 -2.864 1.00 25.00 H new ATOM 0 HH TYR A 19 8.515 -2.179 -4.852 1.00 25.00 H new ATOM 289 N CYS A 20 16.914 -0.015 -1.885 1.00 25.00 N ATOM 290 CA CYS A 20 18.175 0.225 -1.155 1.00 25.00 C ATOM 291 C CYS A 20 19.089 1.132 -2.009 1.00 25.00 C ATOM 292 O CYS A 20 20.324 1.119 -1.943 1.00 25.00 O ATOM 293 CB CYS A 20 18.859 -1.118 -0.902 1.00 25.00 C ATOM 294 SG CYS A 20 20.302 -0.968 0.243 1.00 25.00 S ATOM 0 H CYS A 20 17.009 -0.678 -2.654 1.00 25.00 H new ATOM 0 HA CYS A 20 17.975 0.716 -0.203 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.136 -1.817 -0.482 1.00 25.00 H new ATOM 0 HB3 CYS A 20 19.194 -1.537 -1.851 1.00 25.00 H new ATOM 299 N ASN A 21 18.442 2.006 -2.792 1.00 25.00 N ATOM 300 CA ASN A 21 19.154 3.016 -3.629 1.00 25.00 C ATOM 301 C ASN A 21 18.353 4.261 -3.966 1.00 25.00 C ATOM 302 O ASN A 21 18.668 5.363 -3.630 1.00 25.00 O ATOM 303 CB ASN A 21 19.738 2.406 -4.951 1.00 25.00 C ATOM 304 CG ASN A 21 20.430 3.434 -5.751 1.00 25.00 C ATOM 305 OD1 ASN A 21 19.931 4.012 -6.682 1.00 25.00 O ATOM 306 ND2 ASN A 21 21.649 3.665 -5.392 1.00 25.00 N ATOM 307 OXT ASN A 21 17.281 4.035 -4.675 1.00 25.00 O ATOM 0 H ASN A 21 17.426 2.044 -2.872 1.00 25.00 H new ATOM 0 HA ASN A 21 19.970 3.333 -2.979 1.00 25.00 H new ATOM 0 HB2 ASN A 21 20.432 1.602 -4.708 1.00 25.00 H new ATOM 0 HB3 ASN A 21 18.933 1.965 -5.538 1.00 25.00 H new ATOM 0 HD21 ASN A 21 22.209 4.349 -5.900 1.00 25.00 H new ATOM 0 HD22 ASN A 21 22.051 3.164 -4.600 1.00 25.00 H new ATOM 316 N PHE B 31 18.955 -14.336 -0.479 1.00 25.00 N ATOM 317 CA PHE B 31 17.600 -13.954 -0.794 1.00 25.00 C ATOM 318 C PHE B 31 16.888 -15.027 -1.583 1.00 25.00 C ATOM 319 O PHE B 31 17.439 -15.624 -2.457 1.00 25.00 O ATOM 320 CB PHE B 31 17.666 -12.607 -1.586 1.00 25.00 C ATOM 321 CG PHE B 31 16.302 -11.981 -1.795 1.00 25.00 C ATOM 322 CD1 PHE B 31 15.506 -12.450 -2.850 1.00 25.00 C ATOM 323 CD2 PHE B 31 15.860 -10.901 -1.020 1.00 25.00 C ATOM 324 CE1 PHE B 31 14.261 -11.896 -3.074 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.576 -10.358 -1.212 1.00 25.00 C ATOM 326 CZ PHE B 31 13.786 -10.881 -2.256 1.00 25.00 C ATOM 0 HA PHE B 31 17.024 -13.825 0.122 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.304 -11.906 -1.048 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.132 -12.783 -2.555 1.00 25.00 H new ATOM 0 HD1 PHE B 31 15.866 -13.244 -3.487 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.511 -10.481 -0.268 1.00 25.00 H new ATOM 0 HE1 PHE B 31 13.653 -12.255 -3.891 1.00 25.00 H new ATOM 0 HE2 PHE B 31 14.207 -9.565 -0.579 1.00 25.00 H new ATOM 0 HZ PHE B 31 12.795 -10.485 -2.422 1.00 25.00 H new ATOM 337 N VAL B 32 15.568 -15.224 -1.356 1.00 25.00 N ATOM 338 CA VAL B 32 14.804 -16.162 -2.158 1.00 25.00 C ATOM 339 C VAL B 32 13.725 -15.450 -2.935 1.00 25.00 C ATOM 340 O VAL B 32 13.099 -14.522 -2.420 1.00 25.00 O ATOM 341 CB VAL B 32 14.186 -17.276 -1.288 1.00 25.00 C ATOM 342 CG1 VAL B 32 15.277 -18.168 -0.711 1.00 25.00 C ATOM 343 CG2 VAL B 32 13.316 -16.713 -0.131 1.00 25.00 C ATOM 0 H VAL B 32 15.032 -14.746 -0.632 1.00 25.00 H new ATOM 0 HA VAL B 32 15.495 -16.626 -2.862 1.00 25.00 H new ATOM 0 HB VAL B 32 13.536 -17.858 -1.941 1.00 25.00 H new ATOM 0 HG11 VAL B 32 14.824 -18.948 -0.100 1.00 25.00 H new ATOM 0 HG12 VAL B 32 15.841 -18.625 -1.524 1.00 25.00 H new ATOM 0 HG13 VAL B 32 15.949 -17.570 -0.095 1.00 25.00 H new ATOM 0 HG21 VAL B 32 12.905 -17.539 0.450 1.00 25.00 H new ATOM 0 HG22 VAL B 32 13.931 -16.086 0.514 1.00 25.00 H new ATOM 0 HG23 VAL B 32 12.501 -16.119 -0.544 1.00 25.00 H new ATOM 353 N ASN B 33 13.499 -15.864 -4.173 1.00 25.00 N ATOM 354 CA ASN B 33 12.431 -15.299 -5.007 1.00 25.00 C ATOM 355 C ASN B 33 11.078 -15.901 -4.616 1.00 25.00 C ATOM 356 O ASN B 33 10.707 -16.927 -5.135 1.00 25.00 O ATOM 357 CB ASN B 33 12.739 -15.569 -6.478 1.00 25.00 C ATOM 358 CG ASN B 33 13.934 -14.806 -6.971 1.00 25.00 C ATOM 359 OD1 ASN B 33 14.947 -15.391 -7.312 1.00 25.00 O ATOM 360 ND2 ASN B 33 13.837 -13.516 -7.035 1.00 25.00 N ATOM 0 H ASN B 33 14.042 -16.595 -4.632 1.00 25.00 H new ATOM 0 HA ASN B 33 12.379 -14.222 -4.849 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.911 -16.636 -6.619 1.00 25.00 H new ATOM 0 HB3 ASN B 33 11.870 -15.304 -7.081 1.00 25.00 H new ATOM 0 HD21 ASN B 33 14.622 -12.962 -7.378 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.976 -13.054 -6.742 1.00 25.00 H new ATOM 367 N GLN B 34 10.400 -15.290 -3.647 1.00 25.00 N ATOM 368 CA GLN B 34 9.186 -15.881 -3.122 1.00 25.00 C ATOM 369 C GLN B 34 8.236 -14.750 -2.899 1.00 25.00 C ATOM 370 O GLN B 34 8.656 -13.608 -2.935 1.00 25.00 O ATOM 371 CB GLN B 34 9.524 -16.664 -1.832 1.00 25.00 C ATOM 372 CG GLN B 34 8.399 -17.445 -1.166 1.00 25.00 C ATOM 373 CD GLN B 34 8.926 -18.274 0.004 1.00 25.00 C ATOM 374 OE1 GLN B 34 9.937 -17.962 0.587 1.00 25.00 O ATOM 375 NE2 GLN B 34 8.229 -19.334 0.353 1.00 25.00 N ATOM 0 H GLN B 34 10.669 -14.403 -3.221 1.00 25.00 H new ATOM 0 HA GLN B 34 8.727 -16.600 -3.800 1.00 25.00 H new ATOM 0 HB2 GLN B 34 10.327 -17.364 -2.064 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.919 -15.956 -1.103 1.00 25.00 H new ATOM 0 HG2 GLN B 34 7.633 -16.755 -0.812 1.00 25.00 H new ATOM 0 HG3 GLN B 34 7.925 -18.101 -1.896 1.00 25.00 H new ATOM 0 HE21 GLN B 34 7.379 -19.575 -0.156 1.00 25.00 H new ATOM 0 HE22 GLN B 34 8.539 -19.914 1.133 1.00 25.00 H new ATOM 384 N HIS B 35 6.979 -15.024 -2.624 1.00 25.00 N ATOM 385 CA HIS B 35 6.076 -13.954 -2.234 1.00 25.00 C ATOM 386 C HIS B 35 6.536 -13.536 -0.853 1.00 25.00 C ATOM 387 O HIS B 35 6.822 -14.383 -0.020 1.00 25.00 O ATOM 388 CB HIS B 35 4.638 -14.450 -2.153 1.00 25.00 C ATOM 389 CG HIS B 35 4.094 -14.903 -3.456 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.806 -14.046 -4.521 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.745 -16.134 -3.910 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.311 -14.761 -5.514 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.281 -16.019 -5.158 1.00 25.00 N ATOM 0 H HIS B 35 6.563 -15.954 -2.660 1.00 25.00 H new ATOM 0 HA HIS B 35 6.096 -13.139 -2.957 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.586 -15.273 -1.441 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.008 -13.651 -1.763 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.829 -17.056 -3.353 1.00 25.00 H new ATOM 0 HE1 HIS B 35 2.984 -14.370 -6.466 1.00 25.00 H new ATOM 0 HE2 HIS B 35 2.955 -16.790 -5.741 1.00 25.00 H new ATOM 402 N LEU B 36 6.623 -12.235 -0.588 1.00 25.00 N ATOM 403 CA LEU B 36 7.099 -11.728 0.720 1.00 25.00 C ATOM 404 C LEU B 36 6.134 -10.641 1.242 1.00 25.00 C ATOM 405 O LEU B 36 5.839 -9.684 0.558 1.00 25.00 O ATOM 406 CB LEU B 36 8.529 -11.168 0.584 1.00 25.00 C ATOM 407 CG LEU B 36 9.708 -12.114 0.213 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.031 -11.345 0.257 1.00 25.00 C ATOM 409 CD2 LEU B 36 9.781 -13.315 1.197 1.00 25.00 C ATOM 0 H LEU B 36 6.373 -11.504 -1.254 1.00 25.00 H new ATOM 0 HA LEU B 36 7.120 -12.549 1.437 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.497 -10.380 -0.169 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.782 -10.693 1.532 1.00 25.00 H new ATOM 0 HG LEU B 36 9.536 -12.492 -0.795 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.850 -12.015 -0.004 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.996 -10.520 -0.455 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.190 -10.952 1.261 1.00 25.00 H new ATOM 0 HD21 LEU B 36 10.612 -13.963 0.919 1.00 25.00 H new ATOM 0 HD22 LEU B 36 9.932 -12.946 2.211 1.00 25.00 H new ATOM 0 HD23 LEU B 36 8.850 -13.880 1.152 1.00 25.00 H new ATOM 421 N CYS B 37 5.667 -10.811 2.455 1.00 25.00 N ATOM 422 CA CYS B 37 4.733 -9.881 3.111 1.00 25.00 C ATOM 423 C CYS B 37 5.148 -9.733 4.573 1.00 25.00 C ATOM 424 O CYS B 37 6.030 -10.473 5.010 1.00 25.00 O ATOM 425 CB CYS B 37 3.321 -10.415 3.008 1.00 25.00 C ATOM 426 SG CYS B 37 2.017 -9.106 3.152 1.00 25.00 S ATOM 0 H CYS B 37 5.920 -11.609 3.038 1.00 25.00 H new ATOM 0 HA CYS B 37 4.763 -8.906 2.624 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.205 -10.928 2.053 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.165 -11.158 3.790 1.00 25.00 H new ATOM 431 N GLY B 38 4.471 -8.876 5.319 1.00 25.00 N ATOM 432 CA GLY B 38 4.780 -8.642 6.715 1.00 25.00 C ATOM 433 C GLY B 38 6.254 -8.694 7.101 1.00 25.00 C ATOM 434 O GLY B 38 7.118 -7.935 6.584 1.00 25.00 O ATOM 0 H GLY B 38 3.689 -8.322 4.970 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.389 -7.663 6.992 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.244 -9.380 7.312 1.00 25.00 H new ATOM 438 N SER B 39 6.507 -9.559 8.082 1.00 25.00 N ATOM 439 CA SER B 39 7.813 -9.716 8.700 1.00 25.00 C ATOM 440 C SER B 39 8.891 -10.274 7.801 1.00 25.00 C ATOM 441 O SER B 39 10.087 -9.942 7.919 1.00 25.00 O ATOM 442 CB SER B 39 7.695 -10.638 9.849 1.00 25.00 C ATOM 443 OG SER B 39 6.980 -11.811 9.454 1.00 25.00 O ATOM 0 H SER B 39 5.796 -10.178 8.472 1.00 25.00 H new ATOM 0 HA SER B 39 8.115 -8.706 8.977 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.686 -10.910 10.213 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.177 -10.145 10.672 1.00 25.00 H new ATOM 0 HG SER B 39 6.905 -12.421 10.217 1.00 25.00 H new ATOM 449 N HIS B 40 8.489 -11.126 6.830 1.00 25.00 N ATOM 450 CA HIS B 40 9.468 -11.717 5.906 1.00 25.00 C ATOM 451 C HIS B 40 10.021 -10.649 4.981 1.00 25.00 C ATOM 452 O HIS B 40 11.195 -10.654 4.640 1.00 25.00 O ATOM 453 CB HIS B 40 8.818 -12.834 5.073 1.00 25.00 C ATOM 454 CG HIS B 40 8.283 -13.993 5.901 1.00 25.00 C ATOM 455 ND1 HIS B 40 7.482 -14.987 5.349 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.393 -14.323 7.224 1.00 25.00 C ATOM 457 CE1 HIS B 40 7.185 -15.867 6.298 1.00 25.00 C ATOM 458 NE2 HIS B 40 7.706 -15.486 7.432 1.00 25.00 N ATOM 0 H HIS B 40 7.522 -11.410 6.673 1.00 25.00 H new ATOM 0 HA HIS B 40 10.281 -12.143 6.493 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.000 -12.410 4.490 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.551 -13.216 4.363 1.00 25.00 H new ATOM 0 HD2 HIS B 40 8.930 -13.762 7.974 1.00 25.00 H new ATOM 0 HE1 HIS B 40 6.600 -16.763 6.153 1.00 25.00 H new ATOM 0 HE2 HIS B 40 7.616 -15.974 8.323 1.00 25.00 H new ATOM 467 N LEU B 41 9.160 -9.732 4.566 1.00 25.00 N ATOM 468 CA LEU B 41 9.617 -8.671 3.672 1.00 25.00 C ATOM 469 C LEU B 41 10.584 -7.692 4.311 1.00 25.00 C ATOM 470 O LEU B 41 11.602 -7.316 3.748 1.00 25.00 O ATOM 471 CB LEU B 41 8.386 -7.877 3.185 1.00 25.00 C ATOM 472 CG LEU B 41 8.586 -6.730 2.151 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.354 -7.200 0.936 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.279 -6.176 1.788 1.00 25.00 C ATOM 0 H LEU B 41 8.173 -9.696 4.821 1.00 25.00 H new ATOM 0 HA LEU B 41 10.153 -9.162 2.859 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.685 -8.591 2.753 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.903 -7.448 4.063 1.00 25.00 H new ATOM 0 HG LEU B 41 9.188 -5.944 2.606 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.473 -6.371 0.238 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.336 -7.560 1.243 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.807 -8.008 0.450 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.413 -5.372 1.064 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.661 -6.960 1.350 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.790 -5.784 2.680 1.00 25.00 H new ATOM 486 N VAL B 42 10.250 -7.212 5.470 1.00 25.00 N ATOM 487 CA VAL B 42 11.115 -6.255 6.088 1.00 25.00 C ATOM 488 C VAL B 42 12.379 -6.941 6.596 1.00 25.00 C ATOM 489 O VAL B 42 13.436 -6.316 6.656 1.00 25.00 O ATOM 490 CB VAL B 42 10.332 -5.515 7.166 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.987 -6.363 8.347 1.00 25.00 C ATOM 492 CG2 VAL B 42 11.131 -4.266 7.631 1.00 25.00 C ATOM 0 H VAL B 42 9.410 -7.458 5.994 1.00 25.00 H new ATOM 0 HA VAL B 42 11.457 -5.509 5.371 1.00 25.00 H new ATOM 0 HB VAL B 42 9.386 -5.219 6.712 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.431 -5.769 9.072 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.376 -7.206 8.024 1.00 25.00 H new ATOM 0 HG13 VAL B 42 10.902 -6.734 8.808 1.00 25.00 H new ATOM 0 HG21 VAL B 42 10.568 -3.740 8.402 1.00 25.00 H new ATOM 0 HG22 VAL B 42 12.093 -4.580 8.035 1.00 25.00 H new ATOM 0 HG23 VAL B 42 11.293 -3.601 6.783 1.00 25.00 H new ATOM 502 N GLU B 43 12.309 -8.220 6.903 1.00 25.00 N ATOM 503 CA GLU B 43 13.527 -8.966 7.220 1.00 25.00 C ATOM 504 C GLU B 43 14.499 -9.018 6.031 1.00 25.00 C ATOM 505 O GLU B 43 15.688 -8.707 6.165 1.00 25.00 O ATOM 506 CB GLU B 43 13.210 -10.388 7.707 1.00 25.00 C ATOM 507 CG GLU B 43 14.413 -11.215 8.056 1.00 25.00 C ATOM 508 CD GLU B 43 14.419 -12.540 7.328 1.00 25.00 C ATOM 509 OE1 GLU B 43 14.294 -13.582 7.871 1.00 25.00 O ATOM 510 OE2 GLU B 43 14.620 -12.432 6.060 1.00 25.00 O ATOM 0 H GLU B 43 11.446 -8.762 6.942 1.00 25.00 H new ATOM 0 HA GLU B 43 14.016 -8.425 8.030 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.565 -10.322 8.583 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.643 -10.905 6.932 1.00 25.00 H new ATOM 0 HG2 GLU B 43 15.318 -10.661 7.808 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.432 -11.392 9.131 1.00 25.00 H new ATOM 518 N ALA B 44 13.968 -9.358 4.891 1.00 25.00 N ATOM 519 CA ALA B 44 14.775 -9.441 3.698 1.00 25.00 C ATOM 520 C ALA B 44 15.433 -8.064 3.406 1.00 25.00 C ATOM 521 O ALA B 44 16.625 -7.966 3.136 1.00 25.00 O ATOM 522 CB ALA B 44 13.910 -9.937 2.504 1.00 25.00 C ATOM 0 H ALA B 44 12.982 -9.583 4.758 1.00 25.00 H new ATOM 0 HA ALA B 44 15.576 -10.165 3.847 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.527 -9.997 1.608 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.506 -10.923 2.732 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.090 -9.239 2.334 1.00 25.00 H new ATOM 528 N LEU B 45 14.630 -7.012 3.531 1.00 25.00 N ATOM 529 CA LEU B 45 15.123 -5.666 3.309 1.00 25.00 C ATOM 530 C LEU B 45 16.162 -5.224 4.333 1.00 25.00 C ATOM 531 O LEU B 45 17.115 -4.518 4.024 1.00 25.00 O ATOM 532 CB LEU B 45 13.935 -4.703 3.320 1.00 25.00 C ATOM 533 CG LEU B 45 14.264 -3.331 2.693 1.00 25.00 C ATOM 534 CD1 LEU B 45 14.692 -3.359 1.186 1.00 25.00 C ATOM 535 CD2 LEU B 45 12.992 -2.469 2.806 1.00 25.00 C ATOM 0 H LEU B 45 13.643 -7.069 3.783 1.00 25.00 H new ATOM 0 HA LEU B 45 15.628 -5.656 2.343 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.104 -5.154 2.778 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.603 -4.556 4.348 1.00 25.00 H new ATOM 0 HG LEU B 45 15.125 -2.941 3.236 1.00 25.00 H new ATOM 0 HD11 LEU B 45 14.899 -2.344 0.848 1.00 25.00 H new ATOM 0 HD12 LEU B 45 15.588 -3.969 1.074 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.886 -3.784 0.587 1.00 25.00 H new ATOM 0 HD21 LEU B 45 13.179 -1.486 2.374 1.00 25.00 H new ATOM 0 HD22 LEU B 45 12.176 -2.952 2.269 1.00 25.00 H new ATOM 0 HD23 LEU B 45 12.720 -2.358 3.856 1.00 25.00 H new ATOM 547 N TYR B 46 16.104 -5.757 5.555 1.00 25.00 N ATOM 548 CA TYR B 46 17.182 -5.473 6.506 1.00 25.00 C ATOM 549 C TYR B 46 18.467 -6.230 6.134 1.00 25.00 C ATOM 550 O TYR B 46 19.575 -5.742 6.311 1.00 25.00 O ATOM 551 CB TYR B 46 16.725 -5.909 7.883 1.00 25.00 C ATOM 552 CG TYR B 46 17.788 -5.794 8.917 1.00 25.00 C ATOM 553 CD1 TYR B 46 17.990 -4.608 9.652 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.645 -6.877 9.169 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.033 -4.480 10.566 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.676 -6.789 10.127 1.00 25.00 C ATOM 557 CZ TYR B 46 19.884 -5.586 10.831 1.00 25.00 C ATOM 558 OH TYR B 46 20.907 -5.487 11.734 1.00 25.00 O ATOM 0 H TYR B 46 15.358 -6.361 5.900 1.00 25.00 H new ATOM 0 HA TYR B 46 17.403 -4.406 6.486 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.869 -5.305 8.183 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.384 -6.943 7.835 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.318 -3.776 9.502 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.512 -7.796 8.618 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.195 -3.540 11.073 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.307 -7.644 10.321 1.00 25.00 H new ATOM 0 HH TYR B 46 21.382 -6.343 11.786 1.00 25.00 H new ATOM 568 N LEU B 47 18.326 -7.457 5.617 1.00 25.00 N ATOM 569 CA LEU B 47 19.489 -8.300 5.282 1.00 25.00 C ATOM 570 C LEU B 47 20.289 -7.633 4.176 1.00 25.00 C ATOM 571 O LEU B 47 21.503 -7.715 4.182 1.00 25.00 O ATOM 572 CB LEU B 47 19.034 -9.703 4.858 1.00 25.00 C ATOM 573 CG LEU B 47 18.507 -10.617 5.986 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.918 -11.948 5.336 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.559 -10.977 6.986 1.00 25.00 C ATOM 0 H LEU B 47 17.424 -7.890 5.421 1.00 25.00 H new ATOM 0 HA LEU B 47 20.122 -8.409 6.163 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.250 -9.597 4.108 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.873 -10.204 4.374 1.00 25.00 H new ATOM 0 HG LEU B 47 17.736 -10.064 6.522 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.543 -12.602 6.123 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.104 -11.692 4.658 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.704 -12.461 4.782 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.127 -11.620 7.753 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.371 -11.504 6.486 1.00 25.00 H new ATOM 0 HD23 LEU B 47 19.946 -10.070 7.449 1.00 25.00 H new ATOM 587 N VAL B 48 19.603 -6.954 3.267 1.00 25.00 N ATOM 588 CA VAL B 48 20.292 -6.265 2.149 1.00 25.00 C ATOM 589 C VAL B 48 20.634 -4.807 2.387 1.00 25.00 C ATOM 590 O VAL B 48 21.524 -4.285 1.707 1.00 25.00 O ATOM 591 CB VAL B 48 19.440 -6.300 0.840 1.00 25.00 C ATOM 592 CG1 VAL B 48 19.194 -7.762 0.426 1.00 25.00 C ATOM 593 CG2 VAL B 48 18.125 -5.578 0.997 1.00 25.00 C ATOM 0 H VAL B 48 18.588 -6.857 3.267 1.00 25.00 H new ATOM 0 HA VAL B 48 21.222 -6.827 2.063 1.00 25.00 H new ATOM 0 HB VAL B 48 20.002 -5.782 0.063 1.00 25.00 H new ATOM 0 HG11 VAL B 48 18.600 -7.786 -0.487 1.00 25.00 H new ATOM 0 HG12 VAL B 48 20.150 -8.256 0.250 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.658 -8.280 1.221 1.00 25.00 H new ATOM 0 HG21 VAL B 48 17.568 -5.629 0.062 1.00 25.00 H new ATOM 0 HG22 VAL B 48 17.545 -6.048 1.791 1.00 25.00 H new ATOM 0 HG23 VAL B 48 18.311 -4.535 1.252 1.00 25.00 H new ATOM 603 N CYS B 49 19.913 -4.162 3.309 1.00 25.00 N ATOM 604 CA CYS B 49 20.048 -2.707 3.479 1.00 25.00 C ATOM 605 C CYS B 49 19.914 -2.213 4.938 1.00 25.00 C ATOM 606 O CYS B 49 19.659 -1.023 5.185 1.00 25.00 O ATOM 607 CB CYS B 49 18.976 -1.966 2.662 1.00 25.00 C ATOM 608 SG CYS B 49 19.534 -0.377 1.987 1.00 25.00 S ATOM 0 H CYS B 49 19.244 -4.608 3.937 1.00 25.00 H new ATOM 0 HA CYS B 49 21.060 -2.490 3.136 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.653 -2.605 1.840 1.00 25.00 H new ATOM 0 HB3 CYS B 49 18.105 -1.795 3.294 1.00 25.00 H new ATOM 613 N GLY B 50 20.002 -3.104 5.918 1.00 25.00 N ATOM 614 CA GLY B 50 19.781 -2.698 7.303 1.00 25.00 C ATOM 615 C GLY B 50 20.649 -1.635 7.924 1.00 25.00 C ATOM 616 O GLY B 50 20.091 -0.636 8.475 1.00 25.00 O ATOM 0 H GLY B 50 20.220 -4.092 5.786 1.00 25.00 H new ATOM 0 HA2 GLY B 50 18.748 -2.359 7.381 1.00 25.00 H new ATOM 0 HA3 GLY B 50 19.871 -3.591 7.921 1.00 25.00 H new ATOM 620 N GLU B 51 21.981 -1.829 7.933 1.00 25.00 N ATOM 621 CA GLU B 51 22.909 -0.903 8.670 1.00 25.00 C ATOM 622 C GLU B 51 22.363 -0.434 10.022 1.00 25.00 C ATOM 623 O GLU B 51 22.448 -1.152 11.018 1.00 25.00 O ATOM 624 CB GLU B 51 23.317 0.239 7.742 1.00 25.00 C ATOM 625 CG GLU B 51 24.660 0.887 8.118 1.00 25.00 C ATOM 626 CD GLU B 51 24.948 2.128 7.327 1.00 25.00 C ATOM 627 OE1 GLU B 51 24.903 2.150 6.144 1.00 25.00 O ATOM 628 OE2 GLU B 51 25.188 3.140 8.041 1.00 25.00 O ATOM 0 H GLU B 51 22.448 -2.599 7.453 1.00 25.00 H new ATOM 0 HA GLU B 51 23.806 -1.459 8.943 1.00 25.00 H new ATOM 0 HB2 GLU B 51 23.378 -0.138 6.721 1.00 25.00 H new ATOM 0 HB3 GLU B 51 22.539 1.002 7.754 1.00 25.00 H new ATOM 0 HG2 GLU B 51 24.655 1.132 9.180 1.00 25.00 H new ATOM 0 HG3 GLU B 51 25.463 0.167 7.960 1.00 25.00 H new ATOM 636 N GLN B 52 21.943 0.814 10.096 1.00 25.00 N ATOM 637 CA GLN B 52 21.460 1.407 11.355 1.00 25.00 C ATOM 638 C GLN B 52 20.092 2.062 11.180 1.00 25.00 C ATOM 639 O GLN B 52 19.732 2.937 11.925 1.00 25.00 O ATOM 640 CB GLN B 52 22.440 2.447 11.833 1.00 25.00 C ATOM 641 CG GLN B 52 22.553 3.723 10.965 1.00 25.00 C ATOM 642 CD GLN B 52 23.170 4.884 11.721 1.00 25.00 C ATOM 643 OE1 GLN B 52 24.251 4.757 12.304 1.00 25.00 O ATOM 644 NE2 GLN B 52 22.488 6.009 11.740 1.00 25.00 N ATOM 0 H GLN B 52 21.922 1.451 9.300 1.00 25.00 H new ATOM 0 HA GLN B 52 21.368 0.604 12.086 1.00 25.00 H new ATOM 0 HB2 GLN B 52 22.161 2.743 12.844 1.00 25.00 H new ATOM 0 HB3 GLN B 52 23.426 1.986 11.897 1.00 25.00 H new ATOM 0 HG2 GLN B 52 23.155 3.507 10.083 1.00 25.00 H new ATOM 0 HG3 GLN B 52 21.562 4.008 10.612 1.00 25.00 H new ATOM 0 HE21 GLN B 52 21.598 6.074 11.246 1.00 25.00 H new ATOM 0 HE22 GLN B 52 22.849 6.816 12.249 1.00 25.00 H new ATOM 653 N GLY B 53 19.339 1.678 10.129 1.00 25.00 N ATOM 654 CA GLY B 53 18.039 2.261 9.929 1.00 25.00 C ATOM 655 C GLY B 53 16.955 1.530 10.694 1.00 25.00 C ATOM 656 O GLY B 53 16.431 2.018 11.677 1.00 25.00 O ATOM 0 H GLY B 53 19.617 0.984 9.435 1.00 25.00 H new ATOM 0 HA2 GLY B 53 18.060 3.305 10.242 1.00 25.00 H new ATOM 0 HA3 GLY B 53 17.799 2.252 8.866 1.00 25.00 H new ATOM 660 N PHE B 54 16.630 0.322 10.239 1.00 25.00 N ATOM 661 CA PHE B 54 15.521 -0.406 10.891 1.00 25.00 C ATOM 662 C PHE B 54 15.710 -0.654 12.332 1.00 25.00 C ATOM 663 O PHE B 54 14.748 -0.658 13.116 1.00 25.00 O ATOM 664 CB PHE B 54 15.269 -1.759 10.211 1.00 25.00 C ATOM 665 CG PHE B 54 14.767 -1.637 8.809 1.00 25.00 C ATOM 666 CD1 PHE B 54 13.425 -1.271 8.543 1.00 25.00 C ATOM 667 CD2 PHE B 54 15.635 -1.856 7.702 1.00 25.00 C ATOM 668 CE1 PHE B 54 12.989 -1.104 7.210 1.00 25.00 C ATOM 669 CE2 PHE B 54 15.190 -1.684 6.409 1.00 25.00 C ATOM 670 CZ PHE B 54 13.870 -1.298 6.131 1.00 25.00 C ATOM 0 H PHE B 54 17.084 -0.161 9.464 1.00 25.00 H new ATOM 0 HA PHE B 54 14.666 0.261 10.779 1.00 25.00 H new ATOM 0 HB2 PHE B 54 16.195 -2.333 10.208 1.00 25.00 H new ATOM 0 HB3 PHE B 54 14.546 -2.323 10.800 1.00 25.00 H new ATOM 0 HD1 PHE B 54 12.735 -1.120 9.360 1.00 25.00 H new ATOM 0 HD2 PHE B 54 16.656 -2.161 7.878 1.00 25.00 H new ATOM 0 HE1 PHE B 54 11.964 -0.823 7.016 1.00 25.00 H new ATOM 0 HE2 PHE B 54 15.874 -1.850 5.590 1.00 25.00 H new ATOM 0 HZ PHE B 54 13.539 -1.153 5.113 1.00 25.00 H new