USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 504 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 6 GLN : amide:sc= 0.128 K(o=1.6,f=-5.1) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 142:sc= 1.5 (180deg=-0.0866) USER MOD Single : A 4 MET CE :methyl -166:sc= -1.06 (180deg=-1.71) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl -135:sc= -0.981 (180deg=-4.14!) USER MOD Single : A 15 SER OG : rot -39:sc= 0.361 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.012 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 137:sc= -0.577 USER MOD Single : A 21 ASN : amide:sc= -0.0424 X(o=-0.042,f=-0.29) USER MOD Single : A 25 SER OG : rot -85:sc= 1.23 USER MOD Single : A 26 SER OG : rot -120:sc= -0.585 USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= 1.24 (180deg=0.902) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 35 GLN :FLIP amide:sc=-0.00176 F(o=-1,f=-0.0018) USER MOD Single : A 39 GLN : amide:sc= -0.82 K(o=-0.82,f=-1.5!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -23:sc= 0.667 USER MOD Single : A 52 SER OG : rot 180:sc=-0.00185 USER MOD Single : A 55 THR OG1 : rot -74:sc= 1.27 USER MOD Single : A 57 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0447) USER MOD Single : A 66 GLN : amide:sc= 0.0546 K(o=0.055,f=-0.53) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.498 -3.244 0.240 1.00 0.00 N ATOM 29 CA ALA A 3 16.013 -3.407 1.603 1.00 0.00 C ATOM 30 C ALA A 3 14.512 -3.651 1.595 1.00 0.00 C ATOM 31 O ALA A 3 13.719 -2.715 1.471 1.00 0.00 O ATOM 32 CB ALA A 3 16.355 -2.193 2.452 1.00 0.00 C ATOM 0 HA ALA A 3 16.508 -4.272 2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.981 -2.341 3.465 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.437 -2.061 2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.892 -1.305 2.021 1.00 0.00 H new ATOM 38 N MET A 4 14.132 -4.910 1.726 1.00 0.00 N ATOM 39 CA MET A 4 12.738 -5.299 1.603 1.00 0.00 C ATOM 40 C MET A 4 12.022 -5.198 2.939 1.00 0.00 C ATOM 41 O MET A 4 12.334 -5.929 3.882 1.00 0.00 O ATOM 42 CB MET A 4 12.619 -6.721 1.058 1.00 0.00 C ATOM 43 CG MET A 4 13.347 -6.938 -0.258 1.00 0.00 C ATOM 44 SD MET A 4 12.968 -5.679 -1.495 1.00 0.00 S ATOM 45 CE MET A 4 11.193 -5.854 -1.623 1.00 0.00 C ATOM 0 H MET A 4 14.771 -5.682 1.918 1.00 0.00 H new ATOM 0 HA MET A 4 12.265 -4.611 0.903 1.00 0.00 H new ATOM 0 HB2 MET A 4 13.012 -7.418 1.799 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.564 -6.961 0.923 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.421 -6.946 -0.075 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.084 -7.919 -0.654 1.00 0.00 H new ATOM 0 HE1 MET A 4 10.839 -5.331 -2.512 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.936 -6.911 -1.697 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.721 -5.427 -0.738 1.00 0.00 H new ATOM 55 N GLU A 5 11.068 -4.287 3.008 1.00 0.00 N ATOM 56 CA GLU A 5 10.269 -4.093 4.206 1.00 0.00 C ATOM 57 C GLU A 5 8.817 -4.443 3.928 1.00 0.00 C ATOM 58 O GLU A 5 8.215 -3.933 2.980 1.00 0.00 O ATOM 59 CB GLU A 5 10.373 -2.644 4.687 1.00 0.00 C ATOM 60 CG GLU A 5 11.755 -2.268 5.191 1.00 0.00 C ATOM 61 CD GLU A 5 12.158 -3.068 6.412 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.840 -2.633 7.540 1.00 0.00 O ATOM 63 OE2 GLU A 5 12.796 -4.126 6.258 1.00 0.00 O ATOM 0 H GLU A 5 10.825 -3.663 2.239 1.00 0.00 H new ATOM 0 HA GLU A 5 10.650 -4.750 4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.100 -1.978 3.868 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.648 -2.482 5.485 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.485 -2.428 4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.775 -1.205 5.433 1.00 0.00 H new ATOM 70 N GLN A 6 8.261 -5.313 4.750 1.00 0.00 N ATOM 71 CA GLN A 6 6.878 -5.723 4.600 1.00 0.00 C ATOM 72 C GLN A 6 6.052 -5.182 5.756 1.00 0.00 C ATOM 73 O GLN A 6 6.255 -5.561 6.911 1.00 0.00 O ATOM 74 CB GLN A 6 6.776 -7.243 4.523 1.00 0.00 C ATOM 75 CG GLN A 6 5.357 -7.748 4.329 1.00 0.00 C ATOM 76 CD GLN A 6 5.295 -9.247 4.122 1.00 0.00 C ATOM 77 OE1 GLN A 6 4.405 -9.750 3.439 1.00 0.00 O ATOM 78 NE2 GLN A 6 6.240 -9.970 4.704 1.00 0.00 N ATOM 0 H GLN A 6 8.749 -5.751 5.532 1.00 0.00 H new ATOM 0 HA GLN A 6 6.485 -5.313 3.669 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.395 -7.599 3.700 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.184 -7.673 5.438 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.758 -7.480 5.199 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.912 -7.248 3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.961 -9.513 5.263 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.247 -10.984 4.593 1.00 0.00 H new ATOM 87 N LEU A 7 5.138 -4.281 5.441 1.00 0.00 N ATOM 88 CA LEU A 7 4.342 -3.607 6.452 1.00 0.00 C ATOM 89 C LEU A 7 2.856 -3.736 6.143 1.00 0.00 C ATOM 90 O LEU A 7 2.453 -3.744 4.977 1.00 0.00 O ATOM 91 CB LEU A 7 4.734 -2.129 6.530 1.00 0.00 C ATOM 92 CG LEU A 7 6.188 -1.855 6.925 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.467 -0.361 6.917 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.495 -2.445 8.295 1.00 0.00 C ATOM 0 H LEU A 7 4.927 -3.997 4.484 1.00 0.00 H new ATOM 0 HA LEU A 7 4.537 -4.080 7.415 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.546 -1.669 5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.081 -1.635 7.249 1.00 0.00 H new ATOM 0 HG LEU A 7 6.837 -2.335 6.193 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.505 -0.183 7.200 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.290 0.037 5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.807 0.136 7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.533 -2.239 8.556 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.838 -1.996 9.040 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.334 -3.523 8.271 1.00 0.00 H new ATOM 106 N THR A 8 2.055 -3.843 7.188 1.00 0.00 N ATOM 107 CA THR A 8 0.616 -3.942 7.046 1.00 0.00 C ATOM 108 C THR A 8 -0.042 -2.620 7.435 1.00 0.00 C ATOM 109 O THR A 8 -0.002 -2.208 8.596 1.00 0.00 O ATOM 110 CB THR A 8 0.053 -5.076 7.925 1.00 0.00 C ATOM 111 OG1 THR A 8 0.801 -6.281 7.703 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.417 -5.325 7.616 1.00 0.00 C ATOM 0 H THR A 8 2.383 -3.864 8.154 1.00 0.00 H new ATOM 0 HA THR A 8 0.394 -4.166 6.003 1.00 0.00 H new ATOM 0 HB THR A 8 0.142 -4.775 8.969 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.440 -6.998 8.265 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.791 -6.130 8.249 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.988 -4.417 7.808 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.526 -5.607 6.569 1.00 0.00 H new ATOM 120 N LEU A 9 -0.633 -1.955 6.456 1.00 0.00 N ATOM 121 CA LEU A 9 -1.260 -0.659 6.674 1.00 0.00 C ATOM 122 C LEU A 9 -2.773 -0.793 6.727 1.00 0.00 C ATOM 123 O LEU A 9 -3.353 -1.638 6.040 1.00 0.00 O ATOM 124 CB LEU A 9 -0.867 0.330 5.568 1.00 0.00 C ATOM 125 CG LEU A 9 -0.363 -0.298 4.263 1.00 0.00 C ATOM 126 CD1 LEU A 9 -0.647 0.620 3.091 1.00 0.00 C ATOM 127 CD2 LEU A 9 1.133 -0.581 4.346 1.00 0.00 C ATOM 0 H LEU A 9 -0.692 -2.293 5.496 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.906 -0.276 7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.731 0.953 5.340 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.091 0.990 5.955 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.891 -1.240 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.283 0.160 2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.721 0.788 3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.141 1.573 3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.471 -1.026 3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.671 0.351 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.328 -1.270 5.167 1.00 0.00 H new ATOM 139 N GLN A 10 -3.407 0.043 7.536 1.00 0.00 N ATOM 140 CA GLN A 10 -4.857 0.038 7.663 1.00 0.00 C ATOM 141 C GLN A 10 -5.472 1.064 6.727 1.00 0.00 C ATOM 142 O GLN A 10 -5.070 2.225 6.709 1.00 0.00 O ATOM 143 CB GLN A 10 -5.279 0.299 9.113 1.00 0.00 C ATOM 144 CG GLN A 10 -4.680 1.554 9.715 1.00 0.00 C ATOM 145 CD GLN A 10 -5.204 1.831 11.108 1.00 0.00 C ATOM 146 OE1 GLN A 10 -4.640 1.372 12.101 1.00 0.00 O ATOM 147 NE2 GLN A 10 -6.287 2.584 11.190 1.00 0.00 N ATOM 0 H GLN A 10 -2.937 0.737 8.117 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.224 -0.949 7.381 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.366 0.371 9.157 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.992 -0.557 9.724 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.595 1.455 9.751 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.901 2.405 9.070 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.723 2.944 10.341 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.687 2.805 12.102 1.00 0.00 H new ATOM 156 N VAL A 11 -6.440 0.623 5.944 1.00 0.00 N ATOM 157 CA VAL A 11 -7.031 1.466 4.921 1.00 0.00 C ATOM 158 C VAL A 11 -8.437 1.891 5.319 1.00 0.00 C ATOM 159 O VAL A 11 -9.387 1.114 5.209 1.00 0.00 O ATOM 160 CB VAL A 11 -7.084 0.740 3.563 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.421 1.709 2.439 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.772 0.020 3.285 1.00 0.00 C ATOM 0 H VAL A 11 -6.834 -0.316 5.997 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.401 2.350 4.824 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.877 -0.006 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.452 1.171 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.393 2.164 2.630 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.660 2.487 2.389 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.832 -0.486 2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.957 0.744 3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.587 -0.714 4.069 1.00 0.00 H new ATOM 172 N GLU A 12 -8.562 3.120 5.794 1.00 0.00 N ATOM 173 CA GLU A 12 -9.852 3.646 6.203 1.00 0.00 C ATOM 174 C GLU A 12 -10.485 4.453 5.076 1.00 0.00 C ATOM 175 O GLU A 12 -9.932 5.463 4.636 1.00 0.00 O ATOM 176 CB GLU A 12 -9.697 4.508 7.454 1.00 0.00 C ATOM 177 CG GLU A 12 -9.110 3.756 8.636 1.00 0.00 C ATOM 178 CD GLU A 12 -9.011 4.610 9.879 1.00 0.00 C ATOM 179 OE1 GLU A 12 -10.006 4.687 10.626 1.00 0.00 O ATOM 180 OE2 GLU A 12 -7.939 5.210 10.113 1.00 0.00 O ATOM 0 H GLU A 12 -7.785 3.771 5.905 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.510 2.808 6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.059 5.360 7.222 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.672 4.907 7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.727 2.883 8.848 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.118 3.389 8.372 1.00 0.00 H new ATOM 187 N GLY A 13 -11.629 3.986 4.597 1.00 0.00 N ATOM 188 CA GLY A 13 -12.347 4.690 3.557 1.00 0.00 C ATOM 189 C GLY A 13 -12.527 3.852 2.308 1.00 0.00 C ATOM 190 O GLY A 13 -12.500 4.374 1.196 1.00 0.00 O ATOM 0 H GLY A 13 -12.075 3.125 4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.325 4.990 3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.810 5.604 3.303 1.00 0.00 H new ATOM 194 N MET A 14 -12.706 2.548 2.486 1.00 0.00 N ATOM 195 CA MET A 14 -12.879 1.644 1.356 1.00 0.00 C ATOM 196 C MET A 14 -14.295 1.708 0.799 1.00 0.00 C ATOM 197 O MET A 14 -15.268 1.768 1.552 1.00 0.00 O ATOM 198 CB MET A 14 -12.556 0.202 1.755 1.00 0.00 C ATOM 199 CG MET A 14 -11.071 -0.084 1.895 1.00 0.00 C ATOM 200 SD MET A 14 -10.743 -1.838 2.157 1.00 0.00 S ATOM 201 CE MET A 14 -8.956 -1.876 2.071 1.00 0.00 C ATOM 0 H MET A 14 -12.735 2.095 3.399 1.00 0.00 H new ATOM 0 HA MET A 14 -12.185 1.968 0.581 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.049 -0.021 2.701 1.00 0.00 H new ATOM 0 HB3 MET A 14 -12.977 -0.473 1.010 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.551 0.252 0.998 1.00 0.00 H new ATOM 0 HG3 MET A 14 -10.669 0.489 2.730 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.639 -2.715 1.451 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.593 -0.945 1.635 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.546 -1.991 3.074 1.00 0.00 H new ATOM 211 N SER A 15 -14.396 1.702 -0.525 1.00 0.00 N ATOM 212 CA SER A 15 -15.685 1.650 -1.205 1.00 0.00 C ATOM 213 C SER A 15 -16.059 0.195 -1.508 1.00 0.00 C ATOM 214 O SER A 15 -17.083 -0.078 -2.139 1.00 0.00 O ATOM 215 CB SER A 15 -15.620 2.473 -2.501 1.00 0.00 C ATOM 216 OG SER A 15 -16.896 2.608 -3.110 1.00 0.00 O ATOM 0 H SER A 15 -13.593 1.733 -1.154 1.00 0.00 H new ATOM 0 HA SER A 15 -16.452 2.075 -0.558 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.216 3.462 -2.283 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.933 1.995 -3.200 1.00 0.00 H new ATOM 0 HG SER A 15 -17.387 1.763 -3.032 1.00 0.00 H new ATOM 222 N CYS A 16 -15.206 -0.723 -1.045 1.00 0.00 N ATOM 223 CA CYS A 16 -15.394 -2.167 -1.223 1.00 0.00 C ATOM 224 C CYS A 16 -15.199 -2.586 -2.683 1.00 0.00 C ATOM 225 O CYS A 16 -15.608 -1.886 -3.607 1.00 0.00 O ATOM 226 CB CYS A 16 -16.775 -2.611 -0.719 1.00 0.00 C ATOM 227 SG CYS A 16 -17.066 -4.394 -0.832 1.00 0.00 S ATOM 0 H CYS A 16 -14.358 -0.484 -0.531 1.00 0.00 H new ATOM 0 HA CYS A 16 -14.631 -2.667 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -16.888 -2.301 0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.543 -2.091 -1.292 1.00 0.00 H new ATOM 0 HG CYS A 16 -18.254 -4.669 -0.382 1.00 0.00 H new ATOM 233 N GLY A 17 -14.543 -3.727 -2.878 1.00 0.00 N ATOM 234 CA GLY A 17 -14.377 -4.289 -4.210 1.00 0.00 C ATOM 235 C GLY A 17 -13.393 -3.521 -5.074 1.00 0.00 C ATOM 236 O GLY A 17 -12.238 -3.922 -5.209 1.00 0.00 O ATOM 0 H GLY A 17 -14.120 -4.277 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.040 -5.322 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.346 -4.312 -4.709 1.00 0.00 H new ATOM 240 N HIS A 18 -13.848 -2.412 -5.651 1.00 0.00 N ATOM 241 CA HIS A 18 -13.008 -1.589 -6.523 1.00 0.00 C ATOM 242 C HIS A 18 -11.763 -1.104 -5.792 1.00 0.00 C ATOM 243 O HIS A 18 -10.707 -0.919 -6.397 1.00 0.00 O ATOM 244 CB HIS A 18 -13.794 -0.387 -7.055 1.00 0.00 C ATOM 245 CG HIS A 18 -14.380 -0.599 -8.418 1.00 0.00 C ATOM 246 ND1 HIS A 18 -14.312 0.349 -9.414 1.00 0.00 N ATOM 247 CD2 HIS A 18 -15.045 -1.652 -8.951 1.00 0.00 C ATOM 248 CE1 HIS A 18 -14.902 -0.112 -10.500 1.00 0.00 C ATOM 249 NE2 HIS A 18 -15.356 -1.325 -10.248 1.00 0.00 N ATOM 0 H HIS A 18 -14.798 -2.060 -5.531 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.698 -2.212 -7.362 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.598 -0.153 -6.357 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.135 0.481 -7.085 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.286 -2.577 -8.449 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.997 0.415 -11.438 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -15.856 -1.921 -10.908 1.00 0.00 H new ATOM 258 N CYS A 19 -11.892 -0.918 -4.484 1.00 0.00 N ATOM 259 CA CYS A 19 -10.785 -0.438 -3.671 1.00 0.00 C ATOM 260 C CYS A 19 -9.625 -1.429 -3.679 1.00 0.00 C ATOM 261 O CYS A 19 -8.476 -1.038 -3.525 1.00 0.00 O ATOM 262 CB CYS A 19 -11.255 -0.179 -2.238 1.00 0.00 C ATOM 263 SG CYS A 19 -12.056 -1.595 -1.458 1.00 0.00 S ATOM 0 H CYS A 19 -12.753 -1.093 -3.965 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.429 0.498 -4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -10.398 0.118 -1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.949 0.661 -2.241 1.00 0.00 H new ATOM 0 HG CYS A 19 -11.635 -1.711 -0.233 1.00 0.00 H new ATOM 269 N VAL A 20 -9.932 -2.707 -3.883 1.00 0.00 N ATOM 270 CA VAL A 20 -8.912 -3.751 -3.897 1.00 0.00 C ATOM 271 C VAL A 20 -7.912 -3.512 -5.021 1.00 0.00 C ATOM 272 O VAL A 20 -6.712 -3.368 -4.780 1.00 0.00 O ATOM 273 CB VAL A 20 -9.539 -5.150 -4.070 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.467 -6.225 -4.112 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.528 -5.436 -2.955 1.00 0.00 C ATOM 0 H VAL A 20 -10.881 -3.045 -4.041 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.399 -3.711 -2.936 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.073 -5.162 -5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.936 -7.201 -4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.796 -6.037 -4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.899 -6.209 -3.182 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.959 -6.427 -3.096 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.015 -5.397 -1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.322 -4.690 -2.973 1.00 0.00 H new ATOM 285 N ASN A 21 -8.421 -3.448 -6.246 1.00 0.00 N ATOM 286 CA ASN A 21 -7.581 -3.230 -7.418 1.00 0.00 C ATOM 287 C ASN A 21 -6.911 -1.870 -7.330 1.00 0.00 C ATOM 288 O ASN A 21 -5.739 -1.714 -7.684 1.00 0.00 O ATOM 289 CB ASN A 21 -8.410 -3.301 -8.705 1.00 0.00 C ATOM 290 CG ASN A 21 -9.243 -4.562 -8.809 1.00 0.00 C ATOM 291 OD1 ASN A 21 -10.379 -4.605 -8.335 1.00 0.00 O ATOM 292 ND2 ASN A 21 -8.697 -5.591 -9.438 1.00 0.00 N ATOM 0 H ASN A 21 -9.415 -3.544 -6.454 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.824 -4.014 -7.442 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.068 -2.433 -8.754 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.741 -3.243 -9.564 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.220 -6.460 -9.544 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.753 -5.515 -9.816 1.00 0.00 H new ATOM 299 N ALA A 22 -7.663 -0.890 -6.840 1.00 0.00 N ATOM 300 CA ALA A 22 -7.170 0.474 -6.730 1.00 0.00 C ATOM 301 C ALA A 22 -6.007 0.579 -5.752 1.00 0.00 C ATOM 302 O ALA A 22 -4.959 1.116 -6.098 1.00 0.00 O ATOM 303 CB ALA A 22 -8.285 1.416 -6.315 1.00 0.00 C ATOM 0 H ALA A 22 -8.620 -1.018 -6.512 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.806 0.765 -7.715 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.894 2.431 -6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.081 1.388 -7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.682 1.106 -5.348 1.00 0.00 H new ATOM 309 N ILE A 23 -6.179 0.062 -4.537 1.00 0.00 N ATOM 310 CA ILE A 23 -5.147 0.196 -3.516 1.00 0.00 C ATOM 311 C ILE A 23 -3.928 -0.646 -3.871 1.00 0.00 C ATOM 312 O ILE A 23 -2.784 -0.206 -3.696 1.00 0.00 O ATOM 313 CB ILE A 23 -5.654 -0.180 -2.100 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.606 0.184 -1.052 1.00 0.00 C ATOM 315 CG2 ILE A 23 -5.999 -1.659 -1.997 1.00 0.00 C ATOM 316 CD1 ILE A 23 -4.385 1.670 -0.919 1.00 0.00 C ATOM 0 H ILE A 23 -7.012 -0.446 -4.240 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.868 1.249 -3.492 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.566 0.388 -1.916 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.913 -0.218 -0.087 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.662 -0.295 -1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.350 -1.881 -0.989 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.782 -1.901 -2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.112 -2.255 -2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.628 1.859 -0.158 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.048 2.075 -1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.319 2.152 -0.630 1.00 0.00 H new ATOM 328 N GLU A 24 -4.175 -1.841 -4.399 1.00 0.00 N ATOM 329 CA GLU A 24 -3.101 -2.731 -4.786 1.00 0.00 C ATOM 330 C GLU A 24 -2.202 -2.040 -5.796 1.00 0.00 C ATOM 331 O GLU A 24 -0.991 -1.981 -5.614 1.00 0.00 O ATOM 332 CB GLU A 24 -3.651 -4.030 -5.372 1.00 0.00 C ATOM 333 CG GLU A 24 -2.568 -5.024 -5.750 1.00 0.00 C ATOM 334 CD GLU A 24 -3.090 -6.157 -6.602 1.00 0.00 C ATOM 335 OE1 GLU A 24 -3.856 -6.994 -6.083 1.00 0.00 O ATOM 336 OE2 GLU A 24 -2.737 -6.207 -7.801 1.00 0.00 O ATOM 0 H GLU A 24 -5.111 -2.210 -4.566 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.521 -2.981 -3.897 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.322 -4.492 -4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.246 -3.799 -6.255 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.776 -4.505 -6.289 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.122 -5.432 -4.843 1.00 0.00 H new ATOM 343 N SER A 25 -2.801 -1.484 -6.845 1.00 0.00 N ATOM 344 CA SER A 25 -2.023 -0.799 -7.862 1.00 0.00 C ATOM 345 C SER A 25 -1.493 0.528 -7.354 1.00 0.00 C ATOM 346 O SER A 25 -0.413 0.946 -7.743 1.00 0.00 O ATOM 347 CB SER A 25 -2.824 -0.577 -9.137 1.00 0.00 C ATOM 348 OG SER A 25 -4.078 0.031 -8.859 1.00 0.00 O ATOM 0 H SER A 25 -3.808 -1.495 -7.009 1.00 0.00 H new ATOM 0 HA SER A 25 -1.180 -1.449 -8.096 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.256 0.053 -9.821 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.983 -1.531 -9.640 1.00 0.00 H new ATOM 0 HG SER A 25 -4.733 -0.661 -8.627 1.00 0.00 H new ATOM 354 N SER A 26 -2.241 1.183 -6.476 1.00 0.00 N ATOM 355 CA SER A 26 -1.816 2.463 -5.931 1.00 0.00 C ATOM 356 C SER A 26 -0.417 2.332 -5.347 1.00 0.00 C ATOM 357 O SER A 26 0.422 3.213 -5.518 1.00 0.00 O ATOM 358 CB SER A 26 -2.798 2.953 -4.860 1.00 0.00 C ATOM 359 OG SER A 26 -2.447 4.244 -4.386 1.00 0.00 O ATOM 0 H SER A 26 -3.140 0.850 -6.128 1.00 0.00 H new ATOM 0 HA SER A 26 -1.801 3.198 -6.736 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.806 2.977 -5.273 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.811 2.250 -4.028 1.00 0.00 H new ATOM 0 HG SER A 26 -2.276 4.203 -3.422 1.00 0.00 H new ATOM 365 N VAL A 27 -0.175 1.221 -4.663 1.00 0.00 N ATOM 366 CA VAL A 27 1.155 0.923 -4.161 1.00 0.00 C ATOM 367 C VAL A 27 2.020 0.251 -5.238 1.00 0.00 C ATOM 368 O VAL A 27 3.179 0.606 -5.421 1.00 0.00 O ATOM 369 CB VAL A 27 1.099 0.023 -2.913 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.478 -0.102 -2.288 1.00 0.00 C ATOM 371 CG2 VAL A 27 0.098 0.560 -1.902 1.00 0.00 C ATOM 0 H VAL A 27 -0.880 0.516 -4.445 1.00 0.00 H new ATOM 0 HA VAL A 27 1.608 1.875 -3.886 1.00 0.00 H new ATOM 0 HB VAL A 27 0.768 -0.969 -3.221 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.422 -0.741 -1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.167 -0.540 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.837 0.885 -1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.076 -0.093 -1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.392 1.564 -1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.893 0.594 -2.354 1.00 0.00 H new ATOM 381 N LYS A 28 1.435 -0.703 -5.958 1.00 0.00 N ATOM 382 CA LYS A 28 2.175 -1.535 -6.917 1.00 0.00 C ATOM 383 C LYS A 28 2.746 -0.725 -8.086 1.00 0.00 C ATOM 384 O LYS A 28 3.806 -1.060 -8.615 1.00 0.00 O ATOM 385 CB LYS A 28 1.268 -2.652 -7.448 1.00 0.00 C ATOM 386 CG LYS A 28 1.939 -3.584 -8.445 1.00 0.00 C ATOM 387 CD LYS A 28 1.020 -4.728 -8.852 1.00 0.00 C ATOM 388 CE LYS A 28 0.774 -5.691 -7.698 1.00 0.00 C ATOM 389 NZ LYS A 28 -0.078 -6.845 -8.097 1.00 0.00 N ATOM 0 H LYS A 28 0.441 -0.924 -5.898 1.00 0.00 H new ATOM 0 HA LYS A 28 3.022 -1.965 -6.382 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.906 -3.241 -6.605 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.395 -2.201 -7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.232 -3.020 -9.330 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.852 -3.988 -8.008 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.068 -4.325 -9.199 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.461 -5.269 -9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.730 -6.060 -7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.296 -5.156 -6.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.052 -7.570 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.057 -6.523 -8.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.280 -7.250 -8.986 1.00 0.00 H new ATOM 403 N GLU A 29 2.047 0.327 -8.493 1.00 0.00 N ATOM 404 CA GLU A 29 2.514 1.175 -9.585 1.00 0.00 C ATOM 405 C GLU A 29 3.766 1.925 -9.175 1.00 0.00 C ATOM 406 O GLU A 29 4.624 2.232 -10.007 1.00 0.00 O ATOM 407 CB GLU A 29 1.445 2.185 -9.993 1.00 0.00 C ATOM 408 CG GLU A 29 0.186 1.556 -10.558 1.00 0.00 C ATOM 409 CD GLU A 29 -0.795 2.586 -11.074 1.00 0.00 C ATOM 410 OE1 GLU A 29 -1.090 3.558 -10.347 1.00 0.00 O ATOM 411 OE2 GLU A 29 -1.276 2.426 -12.216 1.00 0.00 O ATOM 0 H GLU A 29 1.157 0.614 -8.085 1.00 0.00 H new ATOM 0 HA GLU A 29 2.733 0.526 -10.433 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.179 2.788 -9.125 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.865 2.863 -10.736 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.455 0.877 -11.368 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.295 0.956 -9.785 1.00 0.00 H new ATOM 418 N LEU A 30 3.854 2.216 -7.887 1.00 0.00 N ATOM 419 CA LEU A 30 4.970 2.988 -7.349 1.00 0.00 C ATOM 420 C LEU A 30 6.293 2.256 -7.556 1.00 0.00 C ATOM 421 O LEU A 30 6.379 1.040 -7.385 1.00 0.00 O ATOM 422 CB LEU A 30 4.778 3.272 -5.856 1.00 0.00 C ATOM 423 CG LEU A 30 3.470 3.969 -5.481 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.449 4.302 -3.998 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.266 5.221 -6.317 1.00 0.00 C ATOM 0 H LEU A 30 3.166 1.930 -7.191 1.00 0.00 H new ATOM 0 HA LEU A 30 4.996 3.934 -7.890 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.834 2.328 -5.314 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.609 3.887 -5.511 1.00 0.00 H new ATOM 0 HG LEU A 30 2.647 3.286 -5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.511 4.798 -3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.539 3.384 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.282 4.964 -3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.329 5.700 -6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.093 5.911 -6.147 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.230 4.952 -7.373 1.00 0.00 H new ATOM 437 N ASN A 31 7.319 3.004 -7.923 1.00 0.00 N ATOM 438 CA ASN A 31 8.634 2.429 -8.173 1.00 0.00 C ATOM 439 C ASN A 31 9.346 2.146 -6.854 1.00 0.00 C ATOM 440 O ASN A 31 9.575 3.053 -6.055 1.00 0.00 O ATOM 441 CB ASN A 31 9.474 3.376 -9.033 1.00 0.00 C ATOM 442 CG ASN A 31 10.792 2.758 -9.457 1.00 0.00 C ATOM 443 OD1 ASN A 31 10.892 1.548 -9.659 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.818 3.583 -9.587 1.00 0.00 N ATOM 0 H ASN A 31 7.269 4.014 -8.055 1.00 0.00 H new ATOM 0 HA ASN A 31 8.506 1.490 -8.711 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.906 3.657 -9.920 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.668 4.292 -8.475 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.731 3.222 -9.863 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.696 4.580 -9.411 1.00 0.00 H new ATOM 451 N GLY A 32 9.692 0.888 -6.631 1.00 0.00 N ATOM 452 CA GLY A 32 10.299 0.497 -5.379 1.00 0.00 C ATOM 453 C GLY A 32 9.400 -0.428 -4.594 1.00 0.00 C ATOM 454 O GLY A 32 9.602 -0.642 -3.402 1.00 0.00 O ATOM 0 H GLY A 32 9.562 0.128 -7.299 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.251 0.003 -5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.516 1.385 -4.786 1.00 0.00 H new ATOM 458 N VAL A 33 8.403 -0.980 -5.265 1.00 0.00 N ATOM 459 CA VAL A 33 7.464 -1.878 -4.636 1.00 0.00 C ATOM 460 C VAL A 33 7.534 -3.240 -5.294 1.00 0.00 C ATOM 461 O VAL A 33 7.431 -3.364 -6.516 1.00 0.00 O ATOM 462 CB VAL A 33 6.024 -1.336 -4.712 1.00 0.00 C ATOM 463 CG1 VAL A 33 5.032 -2.363 -4.196 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.908 -0.044 -3.923 1.00 0.00 C ATOM 0 H VAL A 33 8.227 -0.816 -6.256 1.00 0.00 H new ATOM 0 HA VAL A 33 7.736 -1.963 -3.584 1.00 0.00 H new ATOM 0 HB VAL A 33 5.788 -1.132 -5.757 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.022 -1.957 -4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.098 -3.268 -4.800 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.262 -2.602 -3.158 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.886 0.329 -3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.164 -0.230 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.591 0.698 -4.337 1.00 0.00 H new ATOM 474 N GLU A 34 7.720 -4.257 -4.480 1.00 0.00 N ATOM 475 CA GLU A 34 7.870 -5.608 -4.978 1.00 0.00 C ATOM 476 C GLU A 34 6.515 -6.298 -5.106 1.00 0.00 C ATOM 477 O GLU A 34 6.175 -6.812 -6.173 1.00 0.00 O ATOM 478 CB GLU A 34 8.806 -6.394 -4.065 1.00 0.00 C ATOM 479 CG GLU A 34 8.726 -7.895 -4.257 1.00 0.00 C ATOM 480 CD GLU A 34 9.792 -8.642 -3.488 1.00 0.00 C ATOM 481 OE1 GLU A 34 9.614 -8.858 -2.275 1.00 0.00 O ATOM 482 OE2 GLU A 34 10.806 -9.040 -4.100 1.00 0.00 O ATOM 0 H GLU A 34 7.771 -4.173 -3.465 1.00 0.00 H new ATOM 0 HA GLU A 34 8.309 -5.568 -5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.831 -6.068 -4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.571 -6.156 -3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.744 -8.245 -3.941 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.820 -8.126 -5.318 1.00 0.00 H new ATOM 489 N GLN A 35 5.738 -6.298 -4.032 1.00 0.00 N ATOM 490 CA GLN A 35 4.431 -6.942 -4.045 1.00 0.00 C ATOM 491 C GLN A 35 3.471 -6.256 -3.085 1.00 0.00 C ATOM 492 O GLN A 35 3.881 -5.717 -2.052 1.00 0.00 O ATOM 493 CB GLN A 35 4.551 -8.425 -3.694 1.00 0.00 C ATOM 494 CG GLN A 35 5.150 -8.679 -2.326 1.00 0.00 C ATOM 495 CD GLN A 35 5.245 -10.154 -1.990 1.00 0.00 C ATOM 496 OE1 GLN A 35 4.326 -10.948 -2.517 1.00 0.00 O flip ATOM 497 NE2 GLN A 35 6.139 -10.579 -1.259 1.00 0.00 N flip ATOM 0 H GLN A 35 5.988 -5.862 -3.144 1.00 0.00 H new ATOM 0 HA GLN A 35 4.031 -6.852 -5.055 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.562 -8.881 -3.739 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.164 -8.919 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.145 -8.237 -2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.545 -8.177 -1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.830 -9.936 -0.871 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.189 -11.574 -1.041 1.00 0.00 H new ATOM 506 N VAL A 36 2.194 -6.274 -3.438 1.00 0.00 N ATOM 507 CA VAL A 36 1.155 -5.670 -2.619 1.00 0.00 C ATOM 508 C VAL A 36 0.045 -6.682 -2.371 1.00 0.00 C ATOM 509 O VAL A 36 -0.612 -7.133 -3.311 1.00 0.00 O ATOM 510 CB VAL A 36 0.551 -4.421 -3.297 1.00 0.00 C ATOM 511 CG1 VAL A 36 -0.398 -3.699 -2.356 1.00 0.00 C ATOM 512 CG2 VAL A 36 1.644 -3.481 -3.775 1.00 0.00 C ATOM 0 H VAL A 36 1.851 -6.706 -4.296 1.00 0.00 H new ATOM 0 HA VAL A 36 1.611 -5.366 -1.677 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.017 -4.754 -4.166 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.810 -2.823 -2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.209 -4.370 -2.072 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.143 -3.386 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.193 -2.609 -4.249 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.246 -3.161 -2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.279 -3.997 -4.495 1.00 0.00 H new ATOM 522 N LYS A 37 -0.151 -7.054 -1.118 1.00 0.00 N ATOM 523 CA LYS A 37 -1.179 -8.019 -0.767 1.00 0.00 C ATOM 524 C LYS A 37 -2.252 -7.356 0.084 1.00 0.00 C ATOM 525 O LYS A 37 -2.096 -7.222 1.295 1.00 0.00 O ATOM 526 CB LYS A 37 -0.561 -9.201 -0.013 1.00 0.00 C ATOM 527 CG LYS A 37 0.524 -9.921 -0.800 1.00 0.00 C ATOM 528 CD LYS A 37 1.239 -10.964 0.045 1.00 0.00 C ATOM 529 CE LYS A 37 1.940 -10.332 1.236 1.00 0.00 C ATOM 530 NZ LYS A 37 2.633 -11.343 2.075 1.00 0.00 N ATOM 0 H LYS A 37 0.388 -6.703 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.638 -8.391 -1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.140 -8.843 0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.348 -9.912 0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.081 -10.402 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.248 -9.194 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.520 -11.704 0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.968 -11.493 -0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.663 -9.597 0.883 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.211 -9.796 1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.534 -10.952 2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.032 -11.591 2.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.819 -12.196 1.509 1.00 0.00 H new ATOM 544 N VAL A 38 -3.317 -6.902 -0.558 1.00 0.00 N ATOM 545 CA VAL A 38 -4.411 -6.259 0.155 1.00 0.00 C ATOM 546 C VAL A 38 -5.375 -7.290 0.733 1.00 0.00 C ATOM 547 O VAL A 38 -5.712 -8.282 0.075 1.00 0.00 O ATOM 548 CB VAL A 38 -5.176 -5.267 -0.755 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.610 -5.928 -2.053 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.382 -4.679 -0.033 1.00 0.00 C ATOM 0 H VAL A 38 -3.448 -6.966 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.970 -5.697 0.978 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.490 -4.456 -0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.144 -5.205 -2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.732 -6.284 -2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.266 -6.770 -1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.900 -3.986 -0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.061 -5.482 0.255 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.049 -4.148 0.859 1.00 0.00 H new ATOM 560 N GLN A 39 -5.785 -7.069 1.975 1.00 0.00 N ATOM 561 CA GLN A 39 -6.801 -7.891 2.600 1.00 0.00 C ATOM 562 C GLN A 39 -8.092 -7.089 2.739 1.00 0.00 C ATOM 563 O GLN A 39 -8.244 -6.291 3.669 1.00 0.00 O ATOM 564 CB GLN A 39 -6.356 -8.414 3.975 1.00 0.00 C ATOM 565 CG GLN A 39 -5.163 -9.352 3.932 1.00 0.00 C ATOM 566 CD GLN A 39 -3.841 -8.623 3.832 1.00 0.00 C ATOM 567 OE1 GLN A 39 -3.686 -7.515 4.345 1.00 0.00 O ATOM 568 NE2 GLN A 39 -2.881 -9.237 3.166 1.00 0.00 N ATOM 0 H GLN A 39 -5.424 -6.322 2.569 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.968 -8.758 1.961 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.112 -7.564 4.612 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.194 -8.932 4.442 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.163 -9.972 4.829 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.267 -10.024 3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.051 -10.155 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.969 -8.793 3.061 1.00 0.00 H new ATOM 577 N LEU A 40 -9.010 -7.294 1.807 1.00 0.00 N ATOM 578 CA LEU A 40 -10.237 -6.514 1.751 1.00 0.00 C ATOM 579 C LEU A 40 -11.079 -6.727 3.005 1.00 0.00 C ATOM 580 O LEU A 40 -11.588 -5.769 3.580 1.00 0.00 O ATOM 581 CB LEU A 40 -11.033 -6.880 0.487 1.00 0.00 C ATOM 582 CG LEU A 40 -12.197 -5.941 0.122 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.439 -6.242 0.947 1.00 0.00 C ATOM 584 CD2 LEU A 40 -11.780 -4.491 0.310 1.00 0.00 C ATOM 0 H LEU A 40 -8.927 -7.999 1.074 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.975 -5.457 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.342 -6.913 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.431 -7.887 0.612 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.445 -6.110 -0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.240 -5.559 0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.756 -7.269 0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.213 -6.114 2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.612 -3.836 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.500 -4.325 1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.929 -4.271 -0.334 1.00 0.00 H new ATOM 596 N ALA A 41 -11.199 -7.980 3.429 1.00 0.00 N ATOM 597 CA ALA A 41 -12.042 -8.338 4.568 1.00 0.00 C ATOM 598 C ALA A 41 -11.738 -7.495 5.806 1.00 0.00 C ATOM 599 O ALA A 41 -12.653 -7.016 6.476 1.00 0.00 O ATOM 600 CB ALA A 41 -11.876 -9.815 4.891 1.00 0.00 C ATOM 0 H ALA A 41 -10.720 -8.771 2.999 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.075 -8.134 4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.507 -10.075 5.741 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.168 -10.412 4.027 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.834 -10.019 5.137 1.00 0.00 H new ATOM 606 N GLU A 42 -10.457 -7.310 6.097 1.00 0.00 N ATOM 607 CA GLU A 42 -10.037 -6.596 7.286 1.00 0.00 C ATOM 608 C GLU A 42 -9.904 -5.098 7.023 1.00 0.00 C ATOM 609 O GLU A 42 -9.916 -4.290 7.952 1.00 0.00 O ATOM 610 CB GLU A 42 -8.706 -7.159 7.765 1.00 0.00 C ATOM 611 CG GLU A 42 -8.737 -8.656 8.030 1.00 0.00 C ATOM 612 CD GLU A 42 -7.459 -9.165 8.664 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.440 -9.292 7.952 1.00 0.00 O ATOM 614 OE2 GLU A 42 -7.470 -9.439 9.884 1.00 0.00 O ATOM 0 H GLU A 42 -9.689 -7.649 5.518 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.798 -6.731 8.055 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.941 -6.947 7.018 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.411 -6.643 8.679 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.579 -8.888 8.683 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.907 -9.183 7.091 1.00 0.00 H new ATOM 621 N GLY A 43 -9.788 -4.729 5.756 1.00 0.00 N ATOM 622 CA GLY A 43 -9.583 -3.337 5.410 1.00 0.00 C ATOM 623 C GLY A 43 -8.149 -2.912 5.649 1.00 0.00 C ATOM 624 O GLY A 43 -7.885 -1.839 6.198 1.00 0.00 O ATOM 0 H GLY A 43 -9.832 -5.367 4.962 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.841 -3.179 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.252 -2.712 6.001 1.00 0.00 H new ATOM 628 N THR A 44 -7.227 -3.760 5.229 1.00 0.00 N ATOM 629 CA THR A 44 -5.806 -3.531 5.441 1.00 0.00 C ATOM 630 C THR A 44 -5.013 -4.060 4.258 1.00 0.00 C ATOM 631 O THR A 44 -5.523 -4.855 3.473 1.00 0.00 O ATOM 632 CB THR A 44 -5.318 -4.223 6.729 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.000 -5.472 6.907 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.533 -3.343 7.948 1.00 0.00 C ATOM 0 H THR A 44 -7.440 -4.625 4.732 1.00 0.00 H new ATOM 0 HA THR A 44 -5.651 -2.457 5.541 1.00 0.00 H new ATOM 0 HB THR A 44 -4.248 -4.403 6.625 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.682 -5.905 7.727 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.178 -3.862 8.838 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.980 -2.411 7.826 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.595 -3.123 8.055 1.00 0.00 H new ATOM 642 N VAL A 45 -3.778 -3.608 4.113 1.00 0.00 N ATOM 643 CA VAL A 45 -2.929 -4.085 3.036 1.00 0.00 C ATOM 644 C VAL A 45 -1.535 -4.414 3.548 1.00 0.00 C ATOM 645 O VAL A 45 -0.894 -3.595 4.205 1.00 0.00 O ATOM 646 CB VAL A 45 -2.801 -3.065 1.887 1.00 0.00 C ATOM 647 CG1 VAL A 45 -2.182 -3.727 0.672 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.143 -2.456 1.525 1.00 0.00 C ATOM 0 H VAL A 45 -3.344 -2.916 4.724 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.410 -4.983 2.649 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.153 -2.258 2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.096 -2.999 -0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.192 -4.104 0.928 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.813 -4.555 0.348 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.011 -1.742 0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.827 -3.244 1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.556 -1.944 2.394 1.00 0.00 H new ATOM 658 N GLU A 46 -1.078 -5.615 3.242 1.00 0.00 N ATOM 659 CA GLU A 46 0.262 -6.048 3.590 1.00 0.00 C ATOM 660 C GLU A 46 1.180 -5.870 2.384 1.00 0.00 C ATOM 661 O GLU A 46 1.080 -6.604 1.396 1.00 0.00 O ATOM 662 CB GLU A 46 0.228 -7.508 4.044 1.00 0.00 C ATOM 663 CG GLU A 46 1.574 -8.064 4.467 1.00 0.00 C ATOM 664 CD GLU A 46 1.464 -9.470 5.020 1.00 0.00 C ATOM 665 OE1 GLU A 46 1.067 -10.386 4.267 1.00 0.00 O ATOM 666 OE2 GLU A 46 1.758 -9.667 6.218 1.00 0.00 O ATOM 0 H GLU A 46 -1.626 -6.317 2.745 1.00 0.00 H new ATOM 0 HA GLU A 46 0.648 -5.444 4.411 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.468 -7.600 4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -0.165 -8.119 3.232 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.250 -8.063 3.612 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.014 -7.412 5.222 1.00 0.00 H new ATOM 673 N VAL A 47 2.055 -4.879 2.454 1.00 0.00 N ATOM 674 CA VAL A 47 2.884 -4.507 1.314 1.00 0.00 C ATOM 675 C VAL A 47 4.359 -4.788 1.578 1.00 0.00 C ATOM 676 O VAL A 47 4.852 -4.571 2.681 1.00 0.00 O ATOM 677 CB VAL A 47 2.723 -3.009 0.974 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.481 -2.661 -0.297 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.255 -2.638 0.838 1.00 0.00 C ATOM 0 H VAL A 47 2.211 -4.315 3.290 1.00 0.00 H new ATOM 0 HA VAL A 47 2.547 -5.114 0.473 1.00 0.00 H new ATOM 0 HB VAL A 47 3.145 -2.430 1.795 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.354 -1.601 -0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.540 -2.879 -0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.093 -3.253 -1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.168 -1.578 0.598 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.803 -3.228 0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.740 -2.841 1.777 1.00 0.00 H new ATOM 689 N THR A 48 5.056 -5.272 0.556 1.00 0.00 N ATOM 690 CA THR A 48 6.494 -5.467 0.628 1.00 0.00 C ATOM 691 C THR A 48 7.192 -4.501 -0.328 1.00 0.00 C ATOM 692 O THR A 48 7.078 -4.628 -1.551 1.00 0.00 O ATOM 693 CB THR A 48 6.882 -6.917 0.280 1.00 0.00 C ATOM 694 OG1 THR A 48 6.090 -7.822 1.062 1.00 0.00 O ATOM 695 CG2 THR A 48 8.360 -7.168 0.554 1.00 0.00 C ATOM 0 H THR A 48 4.642 -5.537 -0.337 1.00 0.00 H new ATOM 0 HA THR A 48 6.813 -5.269 1.651 1.00 0.00 H new ATOM 0 HB THR A 48 6.697 -7.079 -0.782 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.334 -8.745 0.841 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.607 -8.199 0.300 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.962 -6.491 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.569 -6.994 1.610 1.00 0.00 H new ATOM 703 N ILE A 49 7.891 -3.524 0.233 1.00 0.00 N ATOM 704 CA ILE A 49 8.535 -2.489 -0.566 1.00 0.00 C ATOM 705 C ILE A 49 10.045 -2.558 -0.426 1.00 0.00 C ATOM 706 O ILE A 49 10.566 -3.235 0.461 1.00 0.00 O ATOM 707 CB ILE A 49 8.102 -1.069 -0.133 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.561 -0.802 1.309 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.594 -0.906 -0.255 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.649 0.667 1.663 1.00 0.00 C ATOM 0 H ILE A 49 8.027 -3.426 1.239 1.00 0.00 H new ATOM 0 HA ILE A 49 8.230 -2.671 -1.596 1.00 0.00 H new ATOM 0 HB ILE A 49 8.573 -0.341 -0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.870 -1.290 1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.538 -1.261 1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.311 0.100 0.055 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.293 -1.065 -1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.096 -1.636 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.979 0.773 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.362 1.159 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.669 1.129 1.546 1.00 0.00 H new ATOM 722 N ASP A 50 10.735 -1.848 -1.302 1.00 0.00 N ATOM 723 CA ASP A 50 12.156 -1.621 -1.147 1.00 0.00 C ATOM 724 C ASP A 50 12.352 -0.230 -0.575 1.00 0.00 C ATOM 725 O ASP A 50 12.206 0.769 -1.286 1.00 0.00 O ATOM 726 CB ASP A 50 12.896 -1.736 -2.480 1.00 0.00 C ATOM 727 CG ASP A 50 14.409 -1.694 -2.308 1.00 0.00 C ATOM 728 OD1 ASP A 50 14.892 -1.471 -1.176 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.125 -1.903 -3.307 1.00 0.00 O ATOM 0 H ASP A 50 10.328 -1.417 -2.132 1.00 0.00 H new ATOM 0 HA ASP A 50 12.564 -2.380 -0.480 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.614 -2.668 -2.970 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.585 -0.924 -3.137 1.00 0.00 H new ATOM 734 N SER A 51 12.673 -0.167 0.703 1.00 0.00 N ATOM 735 CA SER A 51 12.790 1.103 1.397 1.00 0.00 C ATOM 736 C SER A 51 14.075 1.833 0.996 1.00 0.00 C ATOM 737 O SER A 51 14.356 2.929 1.484 1.00 0.00 O ATOM 738 CB SER A 51 12.727 0.876 2.912 1.00 0.00 C ATOM 739 OG SER A 51 12.890 2.088 3.633 1.00 0.00 O ATOM 0 H SER A 51 12.858 -0.984 1.285 1.00 0.00 H new ATOM 0 HA SER A 51 11.954 1.739 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.770 0.424 3.172 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.504 0.170 3.207 1.00 0.00 H new ATOM 0 HG SER A 51 13.365 2.739 3.075 1.00 0.00 H new ATOM 745 N SER A 52 14.841 1.229 0.096 1.00 0.00 N ATOM 746 CA SER A 52 16.031 1.867 -0.443 1.00 0.00 C ATOM 747 C SER A 52 15.694 2.609 -1.732 1.00 0.00 C ATOM 748 O SER A 52 16.528 3.321 -2.295 1.00 0.00 O ATOM 749 CB SER A 52 17.112 0.819 -0.706 1.00 0.00 C ATOM 750 OG SER A 52 17.381 0.067 0.465 1.00 0.00 O ATOM 0 H SER A 52 14.657 0.297 -0.275 1.00 0.00 H new ATOM 0 HA SER A 52 16.405 2.586 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 52 16.791 0.152 -1.506 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.024 1.309 -1.046 1.00 0.00 H new ATOM 0 HG SER A 52 18.074 -0.599 0.274 1.00 0.00 H new ATOM 756 N VAL A 53 14.462 2.440 -2.193 1.00 0.00 N ATOM 757 CA VAL A 53 14.024 3.042 -3.441 1.00 0.00 C ATOM 758 C VAL A 53 12.812 3.933 -3.220 1.00 0.00 C ATOM 759 O VAL A 53 12.790 5.091 -3.645 1.00 0.00 O ATOM 760 CB VAL A 53 13.672 1.968 -4.485 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.152 2.610 -5.763 1.00 0.00 C ATOM 762 CG2 VAL A 53 14.881 1.091 -4.768 1.00 0.00 C ATOM 0 H VAL A 53 13.747 1.889 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 53 14.853 3.644 -3.813 1.00 0.00 H new ATOM 0 HB VAL A 53 12.880 1.338 -4.082 1.00 0.00 H new ATOM 0 HG11 VAL A 53 12.909 1.833 -6.488 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.257 3.191 -5.540 1.00 0.00 H new ATOM 0 HG13 VAL A 53 13.917 3.267 -6.178 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.617 0.336 -5.508 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.695 1.706 -5.151 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.199 0.601 -3.847 1.00 0.00 H new ATOM 772 N VAL A 54 11.800 3.387 -2.568 1.00 0.00 N ATOM 773 CA VAL A 54 10.597 4.139 -2.281 1.00 0.00 C ATOM 774 C VAL A 54 10.497 4.378 -0.775 1.00 0.00 C ATOM 775 O VAL A 54 11.025 3.594 0.015 1.00 0.00 O ATOM 776 CB VAL A 54 9.334 3.404 -2.801 1.00 0.00 C ATOM 777 CG1 VAL A 54 8.975 2.212 -1.930 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.157 4.355 -2.914 1.00 0.00 C ATOM 0 H VAL A 54 11.790 2.425 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 54 10.653 5.097 -2.798 1.00 0.00 H new ATOM 0 HB VAL A 54 9.570 3.027 -3.796 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.085 1.725 -2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.804 1.504 -1.923 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.778 2.551 -0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.285 3.813 -3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.936 4.778 -1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.404 5.158 -3.608 1.00 0.00 H new ATOM 788 N THR A 55 9.858 5.464 -0.378 1.00 0.00 N ATOM 789 CA THR A 55 9.720 5.773 1.033 1.00 0.00 C ATOM 790 C THR A 55 8.309 5.463 1.505 1.00 0.00 C ATOM 791 O THR A 55 7.387 5.345 0.693 1.00 0.00 O ATOM 792 CB THR A 55 10.053 7.251 1.341 1.00 0.00 C ATOM 793 OG1 THR A 55 9.137 8.120 0.664 1.00 0.00 O ATOM 794 CG2 THR A 55 11.478 7.586 0.924 1.00 0.00 C ATOM 0 H THR A 55 9.429 6.142 -1.008 1.00 0.00 H new ATOM 0 HA THR A 55 10.435 5.149 1.569 1.00 0.00 H new ATOM 0 HB THR A 55 9.960 7.398 2.417 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.356 8.147 -0.291 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.687 8.631 1.151 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.176 6.950 1.468 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.593 7.417 -0.147 1.00 0.00 H new ATOM 802 N LEU A 56 8.144 5.330 2.811 1.00 0.00 N ATOM 803 CA LEU A 56 6.838 5.060 3.393 1.00 0.00 C ATOM 804 C LEU A 56 5.875 6.206 3.099 1.00 0.00 C ATOM 805 O LEU A 56 4.683 5.986 2.883 1.00 0.00 O ATOM 806 CB LEU A 56 6.958 4.852 4.905 1.00 0.00 C ATOM 807 CG LEU A 56 7.858 3.692 5.337 1.00 0.00 C ATOM 808 CD1 LEU A 56 7.915 3.600 6.854 1.00 0.00 C ATOM 809 CD2 LEU A 56 7.362 2.383 4.740 1.00 0.00 C ATOM 0 H LEU A 56 8.901 5.405 3.491 1.00 0.00 H new ATOM 0 HA LEU A 56 6.446 4.148 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.338 5.771 5.352 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.961 4.687 5.313 1.00 0.00 H new ATOM 0 HG LEU A 56 8.866 3.879 4.966 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.559 2.770 7.144 1.00 0.00 H new ATOM 0 HD12 LEU A 56 8.315 4.529 7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.912 3.435 7.246 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.013 1.569 5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.345 2.189 5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 56 7.371 2.452 3.652 1.00 0.00 H new ATOM 821 N LYS A 57 6.404 7.428 3.077 1.00 0.00 N ATOM 822 CA LYS A 57 5.592 8.605 2.803 1.00 0.00 C ATOM 823 C LYS A 57 5.025 8.533 1.390 1.00 0.00 C ATOM 824 O LYS A 57 3.871 8.884 1.167 1.00 0.00 O ATOM 825 CB LYS A 57 6.414 9.884 2.988 1.00 0.00 C ATOM 826 CG LYS A 57 5.580 11.092 3.412 1.00 0.00 C ATOM 827 CD LYS A 57 4.663 11.586 2.301 1.00 0.00 C ATOM 828 CE LYS A 57 3.914 12.848 2.701 1.00 0.00 C ATOM 829 NZ LYS A 57 2.989 12.617 3.842 1.00 0.00 N ATOM 0 H LYS A 57 7.390 7.626 3.246 1.00 0.00 H new ATOM 0 HA LYS A 57 4.764 8.629 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.185 9.705 3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.925 10.116 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.980 10.828 4.283 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.245 11.900 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.252 11.782 1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.947 10.804 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.631 13.624 2.969 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.348 13.218 1.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.428 13.476 4.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.352 11.826 3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.539 12.388 4.694 1.00 0.00 H new ATOM 843 N ASP A 58 5.836 8.059 0.440 1.00 0.00 N ATOM 844 CA ASP A 58 5.371 7.881 -0.936 1.00 0.00 C ATOM 845 C ASP A 58 4.147 6.986 -0.956 1.00 0.00 C ATOM 846 O ASP A 58 3.126 7.321 -1.555 1.00 0.00 O ATOM 847 CB ASP A 58 6.449 7.259 -1.833 1.00 0.00 C ATOM 848 CG ASP A 58 7.633 8.169 -2.078 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.427 9.318 -2.528 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.777 7.735 -1.832 1.00 0.00 O ATOM 0 H ASP A 58 6.808 7.794 0.597 1.00 0.00 H new ATOM 0 HA ASP A 58 5.129 8.871 -1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.801 6.334 -1.376 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.003 6.992 -2.791 1.00 0.00 H new ATOM 855 N ILE A 59 4.263 5.853 -0.277 1.00 0.00 N ATOM 856 CA ILE A 59 3.173 4.897 -0.166 1.00 0.00 C ATOM 857 C ILE A 59 1.930 5.575 0.405 1.00 0.00 C ATOM 858 O ILE A 59 0.874 5.598 -0.227 1.00 0.00 O ATOM 859 CB ILE A 59 3.571 3.716 0.747 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.888 3.087 0.280 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.471 2.668 0.791 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.836 2.524 -1.126 1.00 0.00 C ATOM 0 H ILE A 59 5.114 5.572 0.211 1.00 0.00 H new ATOM 0 HA ILE A 59 2.956 4.518 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 59 3.713 4.106 1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.676 3.838 0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.163 2.289 0.970 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.776 1.847 1.440 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.556 3.117 1.178 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.291 2.287 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.805 2.097 -1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 59 4.072 1.748 -1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.593 3.321 -1.828 1.00 0.00 H new ATOM 874 N VAL A 60 2.087 6.153 1.589 1.00 0.00 N ATOM 875 CA VAL A 60 0.993 6.814 2.289 1.00 0.00 C ATOM 876 C VAL A 60 0.352 7.918 1.444 1.00 0.00 C ATOM 877 O VAL A 60 -0.867 7.945 1.271 1.00 0.00 O ATOM 878 CB VAL A 60 1.486 7.411 3.627 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.413 8.267 4.277 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.927 6.302 4.574 1.00 0.00 C ATOM 0 H VAL A 60 2.975 6.177 2.091 1.00 0.00 H new ATOM 0 HA VAL A 60 0.236 6.054 2.483 1.00 0.00 H new ATOM 0 HB VAL A 60 2.342 8.051 3.413 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.790 8.672 5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.147 9.086 3.609 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.469 7.658 4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.271 6.739 5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.087 5.636 4.771 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.739 5.736 4.118 1.00 0.00 H new ATOM 890 N ALA A 61 1.180 8.807 0.905 1.00 0.00 N ATOM 891 CA ALA A 61 0.695 9.965 0.161 1.00 0.00 C ATOM 892 C ALA A 61 -0.156 9.555 -1.033 1.00 0.00 C ATOM 893 O ALA A 61 -1.243 10.099 -1.244 1.00 0.00 O ATOM 894 CB ALA A 61 1.861 10.825 -0.298 1.00 0.00 C ATOM 0 H ALA A 61 2.196 8.747 0.970 1.00 0.00 H new ATOM 0 HA ALA A 61 0.064 10.545 0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.483 11.685 -0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.422 11.170 0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.515 10.237 -0.942 1.00 0.00 H new ATOM 900 N VAL A 62 0.332 8.593 -1.808 1.00 0.00 N ATOM 901 CA VAL A 62 -0.383 8.134 -2.992 1.00 0.00 C ATOM 902 C VAL A 62 -1.688 7.444 -2.599 1.00 0.00 C ATOM 903 O VAL A 62 -2.709 7.604 -3.266 1.00 0.00 O ATOM 904 CB VAL A 62 0.482 7.175 -3.839 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.283 6.681 -5.058 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.770 7.861 -4.265 1.00 0.00 C ATOM 0 H VAL A 62 1.218 8.117 -1.638 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.611 9.012 -3.596 1.00 0.00 H new ATOM 0 HB VAL A 62 0.731 6.311 -3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.350 6.008 -5.636 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.178 6.150 -4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.569 7.531 -5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.369 7.173 -4.861 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.533 8.744 -4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.333 8.159 -3.381 1.00 0.00 H new ATOM 916 N ILE A 63 -1.652 6.698 -1.501 1.00 0.00 N ATOM 917 CA ILE A 63 -2.832 5.995 -1.015 1.00 0.00 C ATOM 918 C ILE A 63 -3.913 6.971 -0.562 1.00 0.00 C ATOM 919 O ILE A 63 -5.068 6.861 -0.976 1.00 0.00 O ATOM 920 CB ILE A 63 -2.480 5.042 0.145 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.622 3.889 -0.373 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.743 4.518 0.819 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.151 2.953 0.712 1.00 0.00 C ATOM 0 H ILE A 63 -0.817 6.565 -0.930 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.216 5.407 -1.849 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.910 5.595 0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.195 3.322 -1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.754 4.297 -0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.469 3.848 1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.318 5.355 1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.346 3.976 0.091 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.548 2.159 0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.551 3.506 1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.013 2.516 1.215 1.00 0.00 H new ATOM 935 N GLU A 64 -3.539 7.932 0.273 1.00 0.00 N ATOM 936 CA GLU A 64 -4.502 8.905 0.780 1.00 0.00 C ATOM 937 C GLU A 64 -5.079 9.733 -0.362 1.00 0.00 C ATOM 938 O GLU A 64 -6.225 10.175 -0.303 1.00 0.00 O ATOM 939 CB GLU A 64 -3.871 9.824 1.825 1.00 0.00 C ATOM 940 CG GLU A 64 -3.339 9.090 3.045 1.00 0.00 C ATOM 941 CD GLU A 64 -3.014 10.030 4.188 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.896 10.594 4.211 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.877 10.211 5.077 1.00 0.00 O ATOM 0 H GLU A 64 -2.585 8.060 0.612 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.308 8.350 1.259 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.055 10.379 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.612 10.556 2.147 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.077 8.360 3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.443 8.534 2.769 1.00 0.00 H new ATOM 950 N ASP A 65 -4.282 9.907 -1.409 1.00 0.00 N ATOM 951 CA ASP A 65 -4.694 10.669 -2.585 1.00 0.00 C ATOM 952 C ASP A 65 -5.852 9.981 -3.309 1.00 0.00 C ATOM 953 O ASP A 65 -6.631 10.624 -4.012 1.00 0.00 O ATOM 954 CB ASP A 65 -3.507 10.833 -3.538 1.00 0.00 C ATOM 955 CG ASP A 65 -3.829 11.695 -4.740 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.851 12.935 -4.592 1.00 0.00 O ATOM 957 OD2 ASP A 65 -4.049 11.140 -5.838 1.00 0.00 O ATOM 0 H ASP A 65 -3.337 9.527 -1.469 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.035 11.650 -2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.671 11.273 -2.995 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.183 9.850 -3.879 1.00 0.00 H new ATOM 962 N GLN A 66 -5.974 8.672 -3.114 1.00 0.00 N ATOM 963 CA GLN A 66 -7.030 7.897 -3.757 1.00 0.00 C ATOM 964 C GLN A 66 -8.334 8.001 -2.969 1.00 0.00 C ATOM 965 O GLN A 66 -9.345 7.399 -3.338 1.00 0.00 O ATOM 966 CB GLN A 66 -6.630 6.423 -3.870 1.00 0.00 C ATOM 967 CG GLN A 66 -5.246 6.191 -4.451 1.00 0.00 C ATOM 968 CD GLN A 66 -5.064 6.810 -5.819 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.011 6.934 -6.597 1.00 0.00 O ATOM 970 NE2 GLN A 66 -3.842 7.209 -6.116 1.00 0.00 N ATOM 0 H GLN A 66 -5.355 8.125 -2.516 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.178 8.308 -4.756 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.676 5.970 -2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.362 5.907 -4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.500 6.602 -3.771 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -5.061 5.119 -4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.087 7.087 -5.441 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.652 7.640 -7.021 1.00 0.00 H new ATOM 979 N GLY A 67 -8.300 8.759 -1.880 1.00 0.00 N ATOM 980 CA GLY A 67 -9.471 8.901 -1.042 1.00 0.00 C ATOM 981 C GLY A 67 -9.464 7.926 0.116 1.00 0.00 C ATOM 982 O GLY A 67 -10.477 7.283 0.402 1.00 0.00 O ATOM 0 H GLY A 67 -7.481 9.278 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.520 9.920 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.367 8.744 -1.642 1.00 0.00 H new ATOM 986 N TYR A 68 -8.312 7.796 0.767 1.00 0.00 N ATOM 987 CA TYR A 68 -8.174 6.907 1.915 1.00 0.00 C ATOM 988 C TYR A 68 -7.490 7.620 3.068 1.00 0.00 C ATOM 989 O TYR A 68 -6.794 8.615 2.867 1.00 0.00 O ATOM 990 CB TYR A 68 -7.362 5.658 1.555 1.00 0.00 C ATOM 991 CG TYR A 68 -7.964 4.825 0.446 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.145 4.125 0.646 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.350 4.736 -0.796 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.700 3.363 -0.362 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.901 3.975 -1.810 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.073 3.289 -1.587 1.00 0.00 C ATOM 997 OH TYR A 68 -9.627 2.532 -2.593 1.00 0.00 O ATOM 0 H TYR A 68 -7.459 8.296 0.518 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.179 6.607 2.213 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.358 5.964 1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.258 5.037 2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.638 4.177 1.606 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.428 5.269 -0.973 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.622 2.827 -0.191 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.414 3.919 -2.772 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.062 2.587 -3.392 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.705 7.111 4.269 1.00 0.00 N ATOM 1008 CA ASP A 69 -6.992 7.584 5.447 1.00 0.00 C ATOM 1009 C ASP A 69 -6.051 6.500 5.943 1.00 0.00 C ATOM 1010 O ASP A 69 -6.496 5.467 6.446 1.00 0.00 O ATOM 1011 CB ASP A 69 -7.959 7.976 6.570 1.00 0.00 C ATOM 1012 CG ASP A 69 -8.648 9.298 6.320 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -8.077 10.349 6.680 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -9.767 9.300 5.771 1.00 0.00 O ATOM 0 H ASP A 69 -8.373 6.364 4.456 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.425 8.471 5.164 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.712 7.196 6.683 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.412 8.030 7.511 1.00 0.00 H new ATOM 1019 N VAL A 70 -4.757 6.717 5.762 1.00 0.00 N ATOM 1020 CA VAL A 70 -3.751 5.768 6.210 1.00 0.00 C ATOM 1021 C VAL A 70 -2.633 6.494 6.951 1.00 0.00 C ATOM 1022 O VAL A 70 -2.180 7.554 6.520 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.154 4.955 5.036 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.227 4.124 4.357 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.478 5.859 4.017 1.00 0.00 C ATOM 0 H VAL A 70 -4.378 7.547 5.305 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.246 5.068 6.883 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.399 4.289 5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.785 3.561 3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.662 3.432 5.078 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.005 4.781 3.969 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.071 5.254 3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.207 6.561 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.671 6.411 4.499 1.00 0.00 H new