USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 271 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 Single : A 68 THR OG1 : rot 40:sc= 0.0275 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -0.916 K(o=-0.92,f=-5.6!) USER MOD Single : A 77 ASN :FLIP amide:sc= -3.26! C(o=-5.4!,f=-3.3!) USER MOD Single : A 81 GLN :FLIP amide:sc= -6.39! C(o=-9.6!,f=-6.4!) USER MOD Single : A 82 GLN :FLIP amide:sc= -0.21 F(o=-2.2!,f=-0.21) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN :FLIP amide:sc= -1.25! C(o=-2.2!,f=-1.3!) USER MOD Single : A 90 SER OG : rot 9:sc= 0.504 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 6.050 -5.029 -11.382 1.00 0.00 N ATOM 2 CA THR A 68 5.032 -4.877 -10.304 1.00 0.00 C ATOM 3 C THR A 68 4.632 -6.259 -9.776 1.00 0.00 C ATOM 4 O THR A 68 4.302 -7.151 -10.532 1.00 0.00 O ATOM 5 CB THR A 68 3.804 -4.177 -10.885 1.00 0.00 C ATOM 6 OG1 THR A 68 4.138 -2.836 -11.216 1.00 0.00 O ATOM 7 CG2 THR A 68 2.666 -4.183 -9.862 1.00 0.00 C ATOM 0 HA THR A 68 5.444 -4.288 -9.485 1.00 0.00 H new ATOM 0 HB THR A 68 3.480 -4.706 -11.781 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.034 -2.810 -11.612 1.00 0.00 H new ATOM 0 HG21 THR A 68 1.795 -3.682 -10.284 1.00 0.00 H new ATOM 0 HG22 THR A 68 2.407 -5.212 -9.612 1.00 0.00 H new ATOM 0 HG23 THR A 68 2.984 -3.659 -8.961 1.00 0.00 H new ATOM 15 N VAL A 69 4.652 -6.440 -8.479 1.00 0.00 N ATOM 16 CA VAL A 69 4.270 -7.754 -7.888 1.00 0.00 C ATOM 17 C VAL A 69 3.553 -7.520 -6.553 1.00 0.00 C ATOM 18 O VAL A 69 4.159 -7.189 -5.554 1.00 0.00 O ATOM 19 CB VAL A 69 5.532 -8.606 -7.679 1.00 0.00 C ATOM 20 CG1 VAL A 69 6.316 -8.657 -8.993 1.00 0.00 C ATOM 21 CG2 VAL A 69 6.418 -7.998 -6.570 1.00 0.00 C ATOM 0 H VAL A 69 4.919 -5.726 -7.801 1.00 0.00 H new ATOM 0 HA VAL A 69 3.597 -8.284 -8.562 1.00 0.00 H new ATOM 0 HB VAL A 69 5.241 -9.612 -7.375 1.00 0.00 H new ATOM 0 HG11 VAL A 69 7.214 -9.259 -8.857 1.00 0.00 H new ATOM 0 HG12 VAL A 69 5.695 -9.102 -9.770 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.598 -7.646 -9.288 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.307 -8.614 -6.436 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.716 -6.989 -6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.858 -7.961 -5.636 1.00 0.00 H new ATOM 31 N LEU A 70 2.256 -7.677 -6.531 1.00 0.00 N ATOM 32 CA LEU A 70 1.499 -7.455 -5.266 1.00 0.00 C ATOM 33 C LEU A 70 1.892 -6.106 -4.658 1.00 0.00 C ATOM 34 O LEU A 70 1.528 -5.784 -3.543 1.00 0.00 O ATOM 35 CB LEU A 70 1.827 -8.574 -4.277 1.00 0.00 C ATOM 36 CG LEU A 70 1.784 -9.929 -4.991 1.00 0.00 C ATOM 37 CD1 LEU A 70 1.907 -11.051 -3.959 1.00 0.00 C ATOM 38 CD2 LEU A 70 0.458 -10.076 -5.747 1.00 0.00 C ATOM 0 H LEU A 70 1.689 -7.949 -7.334 1.00 0.00 H new ATOM 0 HA LEU A 70 0.430 -7.455 -5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.815 -8.412 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 70 1.113 -8.564 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 70 2.611 -9.989 -5.699 1.00 0.00 H new ATOM 0 HD11 LEU A 70 1.877 -12.016 -4.465 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.852 -10.951 -3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.081 -10.986 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 70 0.433 -11.041 -6.253 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -0.371 -10.014 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 70 0.369 -9.278 -6.484 1.00 0.00 H new ATOM 50 N SER A 71 2.633 -5.317 -5.381 1.00 0.00 N ATOM 51 CA SER A 71 3.056 -3.996 -4.861 1.00 0.00 C ATOM 52 C SER A 71 1.872 -3.050 -4.887 1.00 0.00 C ATOM 53 O SER A 71 1.440 -2.584 -5.922 1.00 0.00 O ATOM 54 CB SER A 71 4.189 -3.436 -5.721 1.00 0.00 C ATOM 55 OG SER A 71 4.671 -2.233 -5.136 1.00 0.00 O ATOM 0 H SER A 71 2.966 -5.536 -6.320 1.00 0.00 H new ATOM 0 HA SER A 71 3.414 -4.105 -3.837 1.00 0.00 H new ATOM 0 HB2 SER A 71 4.996 -4.165 -5.800 1.00 0.00 H new ATOM 0 HB3 SER A 71 3.833 -3.245 -6.733 1.00 0.00 H new ATOM 0 HG SER A 71 5.399 -1.872 -5.684 1.00 0.00 H new ATOM 61 N VAL A 72 1.345 -2.778 -3.741 1.00 0.00 N ATOM 62 CA VAL A 72 0.179 -1.879 -3.641 1.00 0.00 C ATOM 63 C VAL A 72 0.653 -0.427 -3.733 1.00 0.00 C ATOM 64 O VAL A 72 -0.066 0.449 -4.189 1.00 0.00 O ATOM 65 CB VAL A 72 -0.490 -2.144 -2.302 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.836 -3.634 -2.209 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.474 -1.776 -1.173 1.00 0.00 C ATOM 0 H VAL A 72 1.679 -3.147 -2.851 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.530 -2.057 -4.450 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.397 -1.546 -2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -1.317 -3.837 -1.252 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.514 -3.901 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.076 -4.225 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -0.003 -1.965 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.378 -2.380 -1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.735 -0.720 -1.247 1.00 0.00 H new ATOM 77 N GLY A 73 1.869 -0.166 -3.326 1.00 0.00 N ATOM 78 CA GLY A 73 2.402 1.224 -3.408 1.00 0.00 C ATOM 79 C GLY A 73 2.106 1.779 -4.799 1.00 0.00 C ATOM 80 O GLY A 73 2.004 2.973 -4.999 1.00 0.00 O ATOM 0 H GLY A 73 2.514 -0.856 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.941 1.851 -2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.476 1.229 -3.219 1.00 0.00 H new ATOM 84 N GLY A 74 1.949 0.913 -5.762 1.00 0.00 N ATOM 85 CA GLY A 74 1.638 1.381 -7.137 1.00 0.00 C ATOM 86 C GLY A 74 0.196 1.874 -7.161 1.00 0.00 C ATOM 87 O GLY A 74 -0.110 2.903 -7.726 1.00 0.00 O ATOM 0 H GLY A 74 2.023 -0.099 -5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 74 2.318 2.182 -7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.774 0.571 -7.854 1.00 0.00 H new ATOM 91 N GLN A 75 -0.698 1.166 -6.526 1.00 0.00 N ATOM 92 CA GLN A 75 -2.104 1.634 -6.501 1.00 0.00 C ATOM 93 C GLN A 75 -2.100 3.021 -5.867 1.00 0.00 C ATOM 94 O GLN A 75 -2.997 3.817 -6.065 1.00 0.00 O ATOM 95 CB GLN A 75 -2.966 0.669 -5.671 1.00 0.00 C ATOM 96 CG GLN A 75 -3.454 -0.482 -6.558 1.00 0.00 C ATOM 97 CD GLN A 75 -2.257 -1.150 -7.236 1.00 0.00 C ATOM 98 OE1 GLN A 75 -1.297 -1.508 -6.584 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.274 -1.333 -8.528 1.00 0.00 N ATOM 0 H GLN A 75 -0.515 0.294 -6.030 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.522 1.670 -7.507 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.387 0.276 -4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.818 1.200 -5.247 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.999 -1.211 -5.958 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.148 -0.106 -7.310 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.081 -1.032 -9.075 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.481 -1.777 -8.991 1.00 0.00 H new ATOM 108 N VAL A 76 -1.072 3.315 -5.113 1.00 0.00 N ATOM 109 CA VAL A 76 -0.973 4.654 -4.468 1.00 0.00 C ATOM 110 C VAL A 76 -0.373 5.648 -5.468 1.00 0.00 C ATOM 111 O VAL A 76 -0.939 6.689 -5.734 1.00 0.00 O ATOM 112 CB VAL A 76 -0.076 4.568 -3.232 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.264 5.824 -2.378 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.453 3.333 -2.411 1.00 0.00 C ATOM 0 H VAL A 76 -0.296 2.682 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 76 -1.966 4.988 -4.166 1.00 0.00 H new ATOM 0 HB VAL A 76 0.966 4.492 -3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.375 5.764 -1.497 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.005 6.704 -2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.306 5.900 -2.066 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.187 3.272 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.495 3.408 -2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.320 2.438 -3.018 1.00 0.00 H new ATOM 124 N ASN A 77 0.768 5.335 -6.032 1.00 0.00 N ATOM 125 CA ASN A 77 1.382 6.269 -7.016 1.00 0.00 C ATOM 126 C ASN A 77 0.373 6.510 -8.142 1.00 0.00 C ATOM 127 O ASN A 77 0.495 7.425 -8.934 1.00 0.00 O ATOM 128 CB ASN A 77 2.703 5.661 -7.543 1.00 0.00 C ATOM 129 CG ASN A 77 2.496 4.887 -8.855 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.391 4.226 -9.046 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.356 4.886 -9.714 1.00 0.00 N flip ATOM 0 H ASN A 77 1.294 4.480 -5.853 1.00 0.00 H new ATOM 0 HA ASN A 77 1.623 7.227 -6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 77 3.431 6.457 -7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 77 3.121 4.993 -6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.223 5.403 -9.568 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.210 4.368 -10.581 1.00 0.00 H new ATOM 138 N LEU A 78 -0.629 5.682 -8.199 1.00 0.00 N ATOM 139 CA LEU A 78 -1.680 5.825 -9.244 1.00 0.00 C ATOM 140 C LEU A 78 -2.763 6.774 -8.721 1.00 0.00 C ATOM 141 O LEU A 78 -2.963 7.863 -9.226 1.00 0.00 O ATOM 142 CB LEU A 78 -2.291 4.444 -9.524 1.00 0.00 C ATOM 143 CG LEU A 78 -3.401 4.543 -10.582 1.00 0.00 C ATOM 144 CD1 LEU A 78 -2.818 5.028 -11.919 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.029 3.156 -10.768 1.00 0.00 C ATOM 0 H LEU A 78 -0.767 4.901 -7.558 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.254 6.226 -10.164 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.514 3.761 -9.868 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.697 4.027 -8.602 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.157 5.256 -10.252 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.614 5.094 -12.661 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.366 6.010 -11.784 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.060 4.324 -12.262 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.819 3.212 -11.517 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.265 2.452 -11.098 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.450 2.817 -9.821 1.00 0.00 H new ATOM 157 N LEU A 79 -3.462 6.362 -7.704 1.00 0.00 N ATOM 158 CA LEU A 79 -4.539 7.214 -7.130 1.00 0.00 C ATOM 159 C LEU A 79 -4.012 8.641 -6.892 1.00 0.00 C ATOM 160 O LEU A 79 -4.779 9.554 -6.660 1.00 0.00 O ATOM 161 CB LEU A 79 -5.005 6.582 -5.796 1.00 0.00 C ATOM 162 CG LEU A 79 -6.531 6.708 -5.604 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.945 8.184 -5.650 1.00 0.00 C ATOM 164 CD2 LEU A 79 -7.286 5.909 -6.691 1.00 0.00 C ATOM 0 H LEU A 79 -3.333 5.463 -7.241 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.379 7.273 -7.822 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.722 5.530 -5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.493 7.068 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.793 6.295 -4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.023 8.264 -5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.437 8.729 -4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.669 8.609 -6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -8.360 6.011 -6.537 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -7.022 6.295 -7.676 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -7.009 4.857 -6.628 1.00 0.00 H new ATOM 176 N ILE A 80 -2.713 8.844 -6.937 1.00 0.00 N ATOM 177 CA ILE A 80 -2.154 10.213 -6.698 1.00 0.00 C ATOM 178 C ILE A 80 -1.916 10.930 -8.035 1.00 0.00 C ATOM 179 O ILE A 80 -2.424 12.014 -8.250 1.00 0.00 O ATOM 180 CB ILE A 80 -0.856 10.116 -5.855 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.627 11.424 -5.077 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.365 9.836 -6.729 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.605 12.623 -6.032 1.00 0.00 C ATOM 0 H ILE A 80 -2.019 8.121 -7.129 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.873 10.805 -6.132 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.983 9.286 -5.160 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.416 11.556 -4.337 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.315 11.369 -4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.255 9.775 -6.102 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.227 8.892 -7.256 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.486 10.641 -7.454 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.442 13.538 -5.463 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.200 12.497 -6.756 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.558 12.687 -6.557 1.00 0.00 H new ATOM 195 N GLN A 81 -1.173 10.360 -8.951 1.00 0.00 N ATOM 196 CA GLN A 81 -0.969 11.079 -10.245 1.00 0.00 C ATOM 197 C GLN A 81 -2.341 11.394 -10.839 1.00 0.00 C ATOM 198 O GLN A 81 -2.471 12.181 -11.756 1.00 0.00 O ATOM 199 CB GLN A 81 -0.155 10.228 -11.225 1.00 0.00 C ATOM 200 CG GLN A 81 -0.745 8.823 -11.311 1.00 0.00 C ATOM 201 CD GLN A 81 -2.008 8.840 -12.172 1.00 0.00 C ATOM 202 OE1 GLN A 81 -3.169 8.705 -11.595 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 -1.937 8.979 -13.376 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.711 9.455 -8.864 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.412 11.998 -10.065 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.156 10.693 -12.211 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.884 10.176 -10.898 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.013 8.137 -11.738 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -0.981 8.456 -10.312 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.027 9.084 -13.824 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -2.787 8.990 -13.939 1.00 0.00 H new ATOM 212 N GLN A 82 -3.373 10.795 -10.304 1.00 0.00 N ATOM 213 CA GLN A 82 -4.750 11.062 -10.802 1.00 0.00 C ATOM 214 C GLN A 82 -5.354 12.164 -9.922 1.00 0.00 C ATOM 215 O GLN A 82 -5.874 13.153 -10.400 1.00 0.00 O ATOM 216 CB GLN A 82 -5.565 9.746 -10.706 1.00 0.00 C ATOM 217 CG GLN A 82 -6.993 9.988 -10.195 1.00 0.00 C ATOM 218 CD GLN A 82 -7.764 8.678 -10.250 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.244 7.630 -9.684 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -8.841 8.606 -10.808 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.317 10.126 -9.536 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.756 11.393 -11.840 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.607 9.273 -11.687 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.054 9.051 -10.039 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.969 10.369 -9.174 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.489 10.743 -10.805 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.243 9.433 -11.250 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.343 7.719 -10.834 1.00 0.00 H new ATOM 229 N ALA A 83 -5.282 11.981 -8.635 1.00 0.00 N ATOM 230 CA ALA A 83 -5.841 12.982 -7.687 1.00 0.00 C ATOM 231 C ALA A 83 -5.312 14.381 -8.018 1.00 0.00 C ATOM 232 O ALA A 83 -5.758 15.361 -7.455 1.00 0.00 O ATOM 233 CB ALA A 83 -5.441 12.601 -6.262 1.00 0.00 C ATOM 0 H ALA A 83 -4.853 11.168 -8.193 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.927 12.992 -7.774 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.848 13.331 -5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -5.835 11.613 -6.025 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.354 12.587 -6.181 1.00 0.00 H new ATOM 239 N ILE A 84 -4.363 14.483 -8.917 1.00 0.00 N ATOM 240 CA ILE A 84 -3.806 15.814 -9.280 1.00 0.00 C ATOM 241 C ILE A 84 -4.941 16.834 -9.423 1.00 0.00 C ATOM 242 O ILE A 84 -4.731 18.028 -9.342 1.00 0.00 O ATOM 243 CB ILE A 84 -3.053 15.684 -10.605 1.00 0.00 C ATOM 244 CG1 ILE A 84 -1.838 14.738 -10.440 1.00 0.00 C ATOM 245 CG2 ILE A 84 -2.600 17.066 -11.067 1.00 0.00 C ATOM 246 CD1 ILE A 84 -0.612 15.484 -9.886 1.00 0.00 C ATOM 0 H ILE A 84 -3.951 13.694 -9.415 1.00 0.00 H new ATOM 0 HA ILE A 84 -3.127 16.157 -8.499 1.00 0.00 H new ATOM 0 HB ILE A 84 -3.715 15.257 -11.358 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -2.101 13.920 -9.769 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -1.589 14.293 -11.403 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -2.063 16.976 -12.011 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.471 17.707 -11.204 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.942 17.503 -10.316 1.00 0.00 H new ATOM 0 HD11 ILE A 84 0.221 14.789 -9.783 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -0.334 16.285 -10.570 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -0.854 15.907 -8.911 1.00 0.00 H new ATOM 258 N ASP A 85 -6.147 16.368 -9.612 1.00 0.00 N ATOM 259 CA ASP A 85 -7.307 17.300 -9.732 1.00 0.00 C ATOM 260 C ASP A 85 -7.233 18.298 -8.560 1.00 0.00 C ATOM 261 O ASP A 85 -6.413 18.143 -7.679 1.00 0.00 O ATOM 262 CB ASP A 85 -8.611 16.457 -9.676 1.00 0.00 C ATOM 263 CG ASP A 85 -9.421 16.597 -10.978 1.00 0.00 C ATOM 264 OD1 ASP A 85 -9.347 17.644 -11.601 1.00 0.00 O ATOM 265 OD2 ASP A 85 -10.102 15.647 -11.329 1.00 0.00 O ATOM 0 H ASP A 85 -6.380 15.378 -9.689 1.00 0.00 H new ATOM 0 HA ASP A 85 -7.292 17.855 -10.670 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -8.363 15.409 -9.510 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -9.219 16.778 -8.830 1.00 0.00 H new ATOM 270 N PRO A 86 -8.064 19.314 -8.545 1.00 0.00 N ATOM 271 CA PRO A 86 -8.055 20.330 -7.455 1.00 0.00 C ATOM 272 C PRO A 86 -7.774 19.709 -6.081 1.00 0.00 C ATOM 273 O PRO A 86 -7.304 20.371 -5.171 1.00 0.00 O ATOM 274 CB PRO A 86 -9.462 20.917 -7.529 1.00 0.00 C ATOM 275 CG PRO A 86 -9.804 20.867 -8.986 1.00 0.00 C ATOM 276 CD PRO A 86 -9.102 19.618 -9.552 1.00 0.00 C ATOM 0 HA PRO A 86 -7.267 21.073 -7.578 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -10.167 20.337 -6.934 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -9.488 21.938 -7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -10.883 20.806 -9.130 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -9.465 21.769 -9.496 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -9.798 18.788 -9.673 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -8.665 19.813 -10.531 1.00 0.00 H new ATOM 284 N LYS A 87 -8.032 18.434 -5.927 1.00 0.00 N ATOM 285 CA LYS A 87 -7.750 17.774 -4.622 1.00 0.00 C ATOM 286 C LYS A 87 -6.318 18.114 -4.214 1.00 0.00 C ATOM 287 O LYS A 87 -5.978 18.151 -3.048 1.00 0.00 O ATOM 288 CB LYS A 87 -7.895 16.254 -4.762 1.00 0.00 C ATOM 289 CG LYS A 87 -9.187 15.919 -5.512 1.00 0.00 C ATOM 290 CD LYS A 87 -10.375 16.598 -4.826 1.00 0.00 C ATOM 291 CE LYS A 87 -11.679 15.956 -5.306 1.00 0.00 C ATOM 292 NZ LYS A 87 -12.836 16.641 -4.665 1.00 0.00 N ATOM 0 H LYS A 87 -8.424 17.827 -6.647 1.00 0.00 H new ATOM 0 HA LYS A 87 -8.454 18.125 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -7.038 15.846 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -7.906 15.789 -3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -9.114 16.252 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -9.336 14.839 -5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -10.287 16.502 -3.744 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -10.378 17.664 -5.052 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -11.755 16.029 -6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -11.687 14.895 -5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -13.722 16.205 -4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -12.765 16.549 -3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -12.830 17.648 -4.924 1.00 0.00 H new ATOM 306 N ASN A 88 -5.478 18.380 -5.180 1.00 0.00 N ATOM 307 CA ASN A 88 -4.069 18.740 -4.869 1.00 0.00 C ATOM 308 C ASN A 88 -4.053 20.146 -4.269 1.00 0.00 C ATOM 309 O ASN A 88 -3.411 20.403 -3.270 1.00 0.00 O ATOM 310 CB ASN A 88 -3.226 18.699 -6.155 1.00 0.00 C ATOM 311 CG ASN A 88 -3.492 19.945 -7.016 1.00 0.00 C ATOM 312 OD1 ASN A 88 -4.664 20.112 -7.568 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 -2.620 20.773 -7.187 1.00 0.00 N flip ATOM 0 H ASN A 88 -5.711 18.363 -6.173 1.00 0.00 H new ATOM 0 HA ASN A 88 -3.645 18.031 -4.158 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -2.167 18.645 -5.901 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -3.464 17.800 -6.724 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -1.704 20.645 -6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -2.804 21.596 -7.760 1.00 0.00 H new ATOM 320 N LEU A 89 -4.774 21.056 -4.869 1.00 0.00 N ATOM 321 CA LEU A 89 -4.820 22.442 -4.334 1.00 0.00 C ATOM 322 C LEU A 89 -5.140 22.370 -2.842 1.00 0.00 C ATOM 323 O LEU A 89 -4.613 23.119 -2.043 1.00 0.00 O ATOM 324 CB LEU A 89 -5.911 23.230 -5.069 1.00 0.00 C ATOM 325 CG LEU A 89 -6.115 24.604 -4.417 1.00 0.00 C ATOM 326 CD1 LEU A 89 -4.773 25.340 -4.306 1.00 0.00 C ATOM 327 CD2 LEU A 89 -7.080 25.424 -5.280 1.00 0.00 C ATOM 0 H LEU A 89 -5.333 20.896 -5.707 1.00 0.00 H new ATOM 0 HA LEU A 89 -3.863 22.943 -4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -5.634 23.355 -6.116 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -6.846 22.670 -5.051 1.00 0.00 H new ATOM 0 HG LEU A 89 -6.528 24.474 -3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -4.929 26.314 -3.842 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -4.086 24.754 -3.696 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -4.349 25.476 -5.301 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -7.232 26.403 -4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -6.660 25.549 -6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -8.036 24.905 -5.351 1.00 0.00 H new ATOM 339 N SER A 90 -5.994 21.458 -2.461 1.00 0.00 N ATOM 340 CA SER A 90 -6.341 21.321 -1.024 1.00 0.00 C ATOM 341 C SER A 90 -5.195 20.609 -0.298 1.00 0.00 C ATOM 342 O SER A 90 -4.988 20.789 0.887 1.00 0.00 O ATOM 343 CB SER A 90 -7.623 20.500 -0.883 1.00 0.00 C ATOM 344 OG SER A 90 -7.520 19.324 -1.673 1.00 0.00 O ATOM 0 H SER A 90 -6.465 20.803 -3.086 1.00 0.00 H new ATOM 0 HA SER A 90 -6.496 22.308 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 90 -7.786 20.236 0.162 1.00 0.00 H new ATOM 0 HB3 SER A 90 -8.483 21.090 -1.200 1.00 0.00 H new ATOM 0 HG SER A 90 -6.603 19.233 -2.006 1.00 0.00 H new ATOM 350 N ARG A 91 -4.448 19.801 -1.002 1.00 0.00 N ATOM 351 CA ARG A 91 -3.313 19.075 -0.361 1.00 0.00 C ATOM 352 C ARG A 91 -2.285 20.085 0.152 1.00 0.00 C ATOM 353 O ARG A 91 -1.673 19.884 1.182 1.00 0.00 O ATOM 354 CB ARG A 91 -2.648 18.154 -1.396 1.00 0.00 C ATOM 355 CG ARG A 91 -1.604 17.242 -0.716 1.00 0.00 C ATOM 356 CD ARG A 91 -2.270 15.959 -0.207 1.00 0.00 C ATOM 357 NE ARG A 91 -1.323 15.237 0.693 1.00 0.00 N ATOM 358 CZ ARG A 91 -1.432 13.946 0.865 1.00 0.00 C ATOM 359 NH1 ARG A 91 -0.595 13.322 1.648 1.00 0.00 N ATOM 360 NH2 ARG A 91 -2.374 13.280 0.256 1.00 0.00 N ATOM 0 H ARG A 91 -4.575 19.612 -1.996 1.00 0.00 H new ATOM 0 HA ARG A 91 -3.687 18.480 0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -3.405 17.545 -1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -2.167 18.753 -2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -0.813 16.993 -1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -1.135 17.770 0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -3.188 16.200 0.329 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -2.549 15.322 -1.047 1.00 0.00 H new ATOM 0 HE ARG A 91 -0.588 15.753 1.176 1.00 0.00 H new ATOM 0 HH11 ARG A 91 0.142 13.842 2.124 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -0.678 12.315 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -3.028 13.767 -0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -2.456 12.273 0.392 1.00 0.00 H new ATOM 374 N LEU A 92 -2.088 21.172 -0.553 1.00 0.00 N ATOM 375 CA LEU A 92 -1.095 22.192 -0.093 1.00 0.00 C ATOM 376 C LEU A 92 -1.309 22.454 1.399 1.00 0.00 C ATOM 377 O LEU A 92 -0.422 22.896 2.102 1.00 0.00 O ATOM 378 CB LEU A 92 -1.286 23.492 -0.880 1.00 0.00 C ATOM 379 CG LEU A 92 -1.401 23.184 -2.378 1.00 0.00 C ATOM 380 CD1 LEU A 92 -1.373 24.494 -3.169 1.00 0.00 C ATOM 381 CD2 LEU A 92 -0.230 22.299 -2.821 1.00 0.00 C ATOM 0 H LEU A 92 -2.570 21.397 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 92 -0.083 21.823 -0.261 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.183 24.007 -0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -0.445 24.162 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 92 -2.338 22.660 -2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.455 24.278 -4.234 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -2.209 25.123 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.436 25.016 -2.976 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -0.319 22.085 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 92 0.710 22.818 -2.632 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -0.248 21.365 -2.260 1.00 0.00 H new ATOM 393 N PHE A 93 -2.487 22.154 1.881 1.00 0.00 N ATOM 394 CA PHE A 93 -2.806 22.340 3.329 1.00 0.00 C ATOM 395 C PHE A 93 -3.063 20.950 3.935 1.00 0.00 C ATOM 396 O PHE A 93 -4.182 20.479 3.942 1.00 0.00 O ATOM 397 CB PHE A 93 -4.075 23.198 3.459 1.00 0.00 C ATOM 398 CG PHE A 93 -3.715 24.664 3.352 1.00 0.00 C ATOM 399 CD1 PHE A 93 -3.566 25.259 2.095 1.00 0.00 C ATOM 400 CD2 PHE A 93 -3.528 25.423 4.513 1.00 0.00 C ATOM 401 CE1 PHE A 93 -3.231 26.615 1.998 1.00 0.00 C ATOM 402 CE2 PHE A 93 -3.194 26.780 4.416 1.00 0.00 C ATOM 403 CZ PHE A 93 -3.044 27.375 3.159 1.00 0.00 C ATOM 0 H PHE A 93 -3.255 21.781 1.323 1.00 0.00 H new ATOM 0 HA PHE A 93 -1.984 22.836 3.846 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -4.787 22.931 2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -4.561 23.002 4.415 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -3.709 24.673 1.199 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -3.641 24.963 5.483 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -3.117 27.075 1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -3.052 27.367 5.312 1.00 0.00 H new ATOM 0 HZ PHE A 93 -2.784 28.421 3.084 1.00 0.00 H new ATOM 413 N PRO A 94 -2.038 20.283 4.422 1.00 0.00 N ATOM 414 CA PRO A 94 -2.183 18.919 5.010 1.00 0.00 C ATOM 415 C PRO A 94 -3.421 18.800 5.903 1.00 0.00 C ATOM 416 O PRO A 94 -3.856 17.717 6.242 1.00 0.00 O ATOM 417 CB PRO A 94 -0.894 18.751 5.818 1.00 0.00 C ATOM 418 CG PRO A 94 0.120 19.546 5.063 1.00 0.00 C ATOM 419 CD PRO A 94 -0.636 20.747 4.477 1.00 0.00 C ATOM 0 HA PRO A 94 -2.321 18.150 4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -1.012 19.121 6.837 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -0.604 17.703 5.891 1.00 0.00 H new ATOM 0 HG2 PRO A 94 0.926 19.875 5.719 1.00 0.00 H new ATOM 0 HG3 PRO A 94 0.575 18.948 4.273 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -0.531 21.632 5.105 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -0.262 21.012 3.488 1.00 0.00 H new ATOM 427 N GLY A 95 -3.994 19.909 6.278 1.00 0.00 N ATOM 428 CA GLY A 95 -5.204 19.865 7.141 1.00 0.00 C ATOM 429 C GLY A 95 -6.350 19.187 6.387 1.00 0.00 C ATOM 430 O GLY A 95 -7.409 18.957 6.934 1.00 0.00 O ATOM 0 H GLY A 95 -3.676 20.844 6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 95 -4.988 19.320 8.060 1.00 0.00 H new ATOM 0 HA3 GLY A 95 -5.493 20.875 7.430 1.00 0.00 H new ATOM 434 N TRP A 96 -6.155 18.862 5.135 1.00 0.00 N ATOM 435 CA TRP A 96 -7.249 18.200 4.374 1.00 0.00 C ATOM 436 C TRP A 96 -7.533 16.827 4.998 1.00 0.00 C ATOM 437 O TRP A 96 -8.519 16.185 4.695 1.00 0.00 O ATOM 438 CB TRP A 96 -6.843 18.062 2.891 1.00 0.00 C ATOM 439 CG TRP A 96 -6.032 16.820 2.667 1.00 0.00 C ATOM 440 CD1 TRP A 96 -4.841 16.550 3.249 1.00 0.00 C ATOM 441 CD2 TRP A 96 -6.340 15.679 1.815 1.00 0.00 C ATOM 442 NE1 TRP A 96 -4.399 15.316 2.805 1.00 0.00 N ATOM 443 CE2 TRP A 96 -5.288 14.741 1.921 1.00 0.00 C ATOM 444 CE3 TRP A 96 -7.421 15.372 0.968 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -5.305 13.541 1.214 1.00 0.00 C ATOM 446 CZ3 TRP A 96 -7.441 14.164 0.253 1.00 0.00 C ATOM 447 CH2 TRP A 96 -6.385 13.249 0.376 1.00 0.00 C ATOM 0 H TRP A 96 -5.294 19.025 4.613 1.00 0.00 H new ATOM 0 HA TRP A 96 -8.157 18.802 4.422 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -7.736 18.034 2.267 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -6.268 18.936 2.585 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -4.321 17.191 3.945 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -3.522 14.884 3.096 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -8.240 16.069 0.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -4.489 12.841 1.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -8.274 13.938 -0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -6.406 12.321 -0.176 1.00 0.00 H new ATOM 458 N LYS A 97 -6.667 16.378 5.864 1.00 0.00 N ATOM 459 CA LYS A 97 -6.870 15.052 6.510 1.00 0.00 C ATOM 460 C LYS A 97 -8.203 15.034 7.262 1.00 0.00 C ATOM 461 O LYS A 97 -8.648 13.999 7.717 1.00 0.00 O ATOM 462 CB LYS A 97 -5.726 14.789 7.496 1.00 0.00 C ATOM 463 CG LYS A 97 -4.455 14.414 6.723 1.00 0.00 C ATOM 464 CD LYS A 97 -3.311 14.104 7.706 1.00 0.00 C ATOM 465 CE LYS A 97 -2.623 15.402 8.142 1.00 0.00 C ATOM 466 NZ LYS A 97 -1.465 15.077 9.021 1.00 0.00 N ATOM 0 H LYS A 97 -5.824 16.875 6.153 1.00 0.00 H new ATOM 0 HA LYS A 97 -6.883 14.278 5.743 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -5.546 15.676 8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -5.999 13.984 8.179 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -4.647 13.547 6.091 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -4.166 15.232 6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.703 13.581 8.578 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.586 13.440 7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -2.285 15.959 7.268 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -3.329 16.040 8.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -0.997 15.957 9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -1.800 14.563 9.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -0.789 14.484 8.499 1.00 0.00 H new ATOM 480 N ALA A 98 -8.845 16.172 7.401 1.00 0.00 N ATOM 481 CA ALA A 98 -10.146 16.236 8.124 1.00 0.00 C ATOM 482 C ALA A 98 -11.200 16.834 7.199 1.00 0.00 C ATOM 483 O ALA A 98 -12.387 16.664 7.397 1.00 0.00 O ATOM 484 CB ALA A 98 -9.989 17.133 9.351 1.00 0.00 C ATOM 0 H ALA A 98 -8.514 17.066 7.038 1.00 0.00 H new ATOM 0 HA ALA A 98 -10.450 15.236 8.433 1.00 0.00 H new ATOM 0 HB1 ALA A 98 -10.937 17.186 9.887 1.00 0.00 H new ATOM 0 HB2 ALA A 98 -9.223 16.720 10.008 1.00 0.00 H new ATOM 0 HB3 ALA A 98 -9.695 18.134 9.035 1.00 0.00 H new ATOM 490 N TRP A 99 -10.773 17.544 6.196 1.00 0.00 N ATOM 491 CA TRP A 99 -11.743 18.168 5.264 1.00 0.00 C ATOM 492 C TRP A 99 -12.390 17.085 4.397 1.00 0.00 C ATOM 493 O TRP A 99 -13.333 17.338 3.674 1.00 0.00 O ATOM 494 CB TRP A 99 -11.024 19.179 4.366 1.00 0.00 C ATOM 495 CG TRP A 99 -10.221 20.144 5.192 1.00 0.00 C ATOM 496 CD1 TRP A 99 -10.236 20.239 6.548 1.00 0.00 C ATOM 497 CD2 TRP A 99 -9.278 21.154 4.728 1.00 0.00 C ATOM 498 NE1 TRP A 99 -9.364 21.241 6.934 1.00 0.00 N ATOM 499 CE2 TRP A 99 -8.751 21.833 5.851 1.00 0.00 C ATOM 500 CE3 TRP A 99 -8.834 21.543 3.451 1.00 0.00 C ATOM 501 CZ2 TRP A 99 -7.819 22.860 5.715 1.00 0.00 C ATOM 502 CZ3 TRP A 99 -7.893 22.577 3.310 1.00 0.00 C ATOM 503 CH2 TRP A 99 -7.386 23.234 4.440 1.00 0.00 C ATOM 0 H TRP A 99 -9.791 17.719 5.982 1.00 0.00 H new ATOM 0 HA TRP A 99 -12.513 18.682 5.840 1.00 0.00 H new ATOM 0 HB2 TRP A 99 -10.369 18.654 3.671 1.00 0.00 H new ATOM 0 HB3 TRP A 99 -11.753 19.724 3.767 1.00 0.00 H new ATOM 0 HD1 TRP A 99 -10.831 19.632 7.214 1.00 0.00 H new ATOM 0 HE1 TRP A 99 -9.195 21.509 7.903 1.00 0.00 H new ATOM 0 HE3 TRP A 99 -9.219 21.044 2.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 -7.434 23.364 6.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 -7.558 22.867 2.325 1.00 0.00 H new ATOM 0 HH2 TRP A 99 -6.662 24.027 4.325 1.00 0.00 H new ATOM 514 N VAL A 100 -11.893 15.878 4.461 1.00 0.00 N ATOM 515 CA VAL A 100 -12.481 14.786 3.642 1.00 0.00 C ATOM 516 C VAL A 100 -14.003 14.783 3.809 1.00 0.00 C ATOM 517 O VAL A 100 -14.467 15.246 4.838 1.00 0.00 O ATOM 518 CB VAL A 100 -11.914 13.448 4.112 1.00 0.00 C ATOM 519 CG1 VAL A 100 -10.450 13.335 3.683 1.00 0.00 C ATOM 520 CG2 VAL A 100 -12.006 13.364 5.637 1.00 0.00 C ATOM 521 OXT VAL A 100 -14.678 14.318 2.905 1.00 0.00 O ATOM 0 H VAL A 100 -11.104 15.604 5.047 1.00 0.00 H new ATOM 0 HA VAL A 100 -12.234 14.941 2.592 1.00 0.00 H new ATOM 0 HB VAL A 100 -12.486 12.634 3.667 1.00 0.00 H new ATOM 0 HG11 VAL A 100 -10.045 12.380 4.018 1.00 0.00 H new ATOM 0 HG12 VAL A 100 -10.383 13.396 2.597 1.00 0.00 H new ATOM 0 HG13 VAL A 100 -9.877 14.148 4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 100 -11.602 12.409 5.974 1.00 0.00 H new ATOM 0 HG22 VAL A 100 -11.433 14.178 6.081 1.00 0.00 H new ATOM 0 HG23 VAL A 100 -13.049 13.445 5.944 1.00 0.00 H new TER 531 VAL A 100