USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 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 Set 1.1: A 77 ASN :FLIP amide:sc= -1.26 F(o=-9.9!,f=-5.4) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -4.15 F(o=-11!,f=-5.4) USER MOD Single : A 68 THR OG1 : rot 35:sc= 0.355 USER MOD Single : A 71 SER OG : rot -49:sc= 1.12 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 82 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -3.4! C(o=-3.4!,f=-3.4!) USER MOD Single : A 90 SER OG : rot 68:sc= 1.13 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 -1.027 -10.701 -2.563 1.00 0.00 N ATOM 2 CA THR A 68 -0.431 -9.345 -2.761 1.00 0.00 C ATOM 3 C THR A 68 1.081 -9.466 -2.986 1.00 0.00 C ATOM 4 O THR A 68 1.737 -10.321 -2.425 1.00 0.00 O ATOM 5 CB THR A 68 -0.688 -8.498 -1.512 1.00 0.00 C ATOM 6 OG1 THR A 68 -2.046 -8.636 -1.121 1.00 0.00 O ATOM 7 CG2 THR A 68 -0.388 -7.029 -1.812 1.00 0.00 C ATOM 0 HA THR A 68 -0.887 -8.874 -3.632 1.00 0.00 H new ATOM 0 HB THR A 68 -0.039 -8.838 -0.705 1.00 0.00 H new ATOM 0 HG1 THR A 68 -2.350 -9.548 -1.312 1.00 0.00 H new ATOM 0 HG21 THR A 68 -0.572 -6.430 -0.920 1.00 0.00 H new ATOM 0 HG22 THR A 68 0.655 -6.924 -2.110 1.00 0.00 H new ATOM 0 HG23 THR A 68 -1.033 -6.684 -2.620 1.00 0.00 H new ATOM 15 N VAL A 69 1.635 -8.617 -3.808 1.00 0.00 N ATOM 16 CA VAL A 69 3.098 -8.681 -4.079 1.00 0.00 C ATOM 17 C VAL A 69 3.495 -7.504 -4.974 1.00 0.00 C ATOM 18 O VAL A 69 4.443 -6.796 -4.702 1.00 0.00 O ATOM 19 CB VAL A 69 3.442 -10.009 -4.776 1.00 0.00 C ATOM 20 CG1 VAL A 69 2.460 -10.277 -5.923 1.00 0.00 C ATOM 21 CG2 VAL A 69 4.864 -9.938 -5.343 1.00 0.00 C ATOM 0 H VAL A 69 1.135 -7.880 -4.305 1.00 0.00 H new ATOM 0 HA VAL A 69 3.647 -8.625 -3.139 1.00 0.00 H new ATOM 0 HB VAL A 69 3.372 -10.815 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.715 -11.220 -6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.446 -10.335 -5.528 1.00 0.00 H new ATOM 0 HG13 VAL A 69 2.520 -9.467 -6.650 1.00 0.00 H new ATOM 0 HG21 VAL A 69 5.106 -10.879 -5.836 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.928 -9.123 -6.064 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.571 -9.761 -4.532 1.00 0.00 H new ATOM 31 N LEU A 70 2.780 -7.303 -6.042 1.00 0.00 N ATOM 32 CA LEU A 70 3.108 -6.181 -6.970 1.00 0.00 C ATOM 33 C LEU A 70 3.309 -4.890 -6.173 1.00 0.00 C ATOM 34 O LEU A 70 3.754 -3.891 -6.702 1.00 0.00 O ATOM 35 CB LEU A 70 1.961 -5.982 -7.965 1.00 0.00 C ATOM 36 CG LEU A 70 1.617 -7.310 -8.646 1.00 0.00 C ATOM 37 CD1 LEU A 70 0.472 -7.085 -9.638 1.00 0.00 C ATOM 38 CD2 LEU A 70 2.846 -7.849 -9.395 1.00 0.00 C ATOM 0 H LEU A 70 1.977 -7.869 -6.317 1.00 0.00 H new ATOM 0 HA LEU A 70 4.024 -6.424 -7.509 1.00 0.00 H new ATOM 0 HB2 LEU A 70 1.084 -5.592 -7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.244 -5.243 -8.714 1.00 0.00 H new ATOM 0 HG LEU A 70 1.314 -8.035 -7.891 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.223 -8.027 -10.126 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -0.402 -6.710 -9.106 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.779 -6.358 -10.389 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.593 -8.794 -9.877 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.156 -7.128 -10.151 1.00 0.00 H new ATOM 0 HD23 LEU A 70 3.661 -8.008 -8.689 1.00 0.00 H new ATOM 50 N SER A 71 2.978 -4.897 -4.907 1.00 0.00 N ATOM 51 CA SER A 71 3.148 -3.668 -4.079 1.00 0.00 C ATOM 52 C SER A 71 2.026 -2.692 -4.398 1.00 0.00 C ATOM 53 O SER A 71 1.777 -2.349 -5.536 1.00 0.00 O ATOM 54 CB SER A 71 4.508 -3.020 -4.370 1.00 0.00 C ATOM 55 OG SER A 71 4.352 -2.022 -5.370 1.00 0.00 O ATOM 0 H SER A 71 2.597 -5.703 -4.411 1.00 0.00 H new ATOM 0 HA SER A 71 3.110 -3.934 -3.023 1.00 0.00 H new ATOM 0 HB2 SER A 71 4.915 -2.578 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 71 5.219 -3.776 -4.703 1.00 0.00 H new ATOM 0 HG SER A 71 3.848 -2.391 -6.125 1.00 0.00 H new ATOM 61 N VAL A 72 1.346 -2.255 -3.385 1.00 0.00 N ATOM 62 CA VAL A 72 0.223 -1.308 -3.577 1.00 0.00 C ATOM 63 C VAL A 72 0.726 -0.018 -4.235 1.00 0.00 C ATOM 64 O VAL A 72 -0.023 0.685 -4.881 1.00 0.00 O ATOM 65 CB VAL A 72 -0.365 -0.988 -2.208 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.880 -2.273 -1.557 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.725 -0.377 -1.325 1.00 0.00 C ATOM 0 H VAL A 72 1.523 -2.518 -2.416 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.533 -1.753 -4.224 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.189 -0.284 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -1.300 -2.042 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.651 -2.716 -2.187 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -0.056 -2.978 -1.441 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.311 -0.146 -0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.545 -1.087 -1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.097 0.538 -1.787 1.00 0.00 H new ATOM 77 N GLY A 73 1.984 0.301 -4.067 1.00 0.00 N ATOM 78 CA GLY A 73 2.538 1.554 -4.674 1.00 0.00 C ATOM 79 C GLY A 73 2.024 1.725 -6.105 1.00 0.00 C ATOM 80 O GLY A 73 2.074 2.800 -6.665 1.00 0.00 O ATOM 0 H GLY A 73 2.655 -0.253 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.250 2.416 -4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.627 1.515 -4.674 1.00 0.00 H new ATOM 84 N GLY A 74 1.524 0.678 -6.699 1.00 0.00 N ATOM 85 CA GLY A 74 1.002 0.792 -8.088 1.00 0.00 C ATOM 86 C GLY A 74 -0.379 1.451 -8.064 1.00 0.00 C ATOM 87 O GLY A 74 -0.629 2.423 -8.752 1.00 0.00 O ATOM 0 H GLY A 74 1.454 -0.251 -6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.687 1.381 -8.698 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.937 -0.195 -8.545 1.00 0.00 H new ATOM 91 N GLN A 75 -1.280 0.934 -7.273 1.00 0.00 N ATOM 92 CA GLN A 75 -2.636 1.531 -7.207 1.00 0.00 C ATOM 93 C GLN A 75 -2.555 2.854 -6.456 1.00 0.00 C ATOM 94 O GLN A 75 -3.224 3.813 -6.786 1.00 0.00 O ATOM 95 CB GLN A 75 -3.577 0.570 -6.478 1.00 0.00 C ATOM 96 CG GLN A 75 -3.954 -0.587 -7.413 1.00 0.00 C ATOM 97 CD GLN A 75 -4.454 -1.774 -6.587 1.00 0.00 C ATOM 98 OE1 GLN A 75 -5.644 -1.955 -6.421 1.00 0.00 O ATOM 99 NE2 GLN A 75 -3.588 -2.593 -6.055 1.00 0.00 N ATOM 0 H GLN A 75 -1.132 0.124 -6.671 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.019 1.707 -8.212 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.095 0.183 -5.580 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.474 1.098 -6.156 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.727 -0.266 -8.111 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.090 -0.883 -8.008 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.589 -2.440 -6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.910 -3.386 -5.500 1.00 0.00 H new ATOM 108 N VAL A 76 -1.724 2.917 -5.457 1.00 0.00 N ATOM 109 CA VAL A 76 -1.577 4.181 -4.695 1.00 0.00 C ATOM 110 C VAL A 76 -0.979 5.228 -5.633 1.00 0.00 C ATOM 111 O VAL A 76 -1.524 6.301 -5.813 1.00 0.00 O ATOM 112 CB VAL A 76 -0.647 3.956 -3.501 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.661 5.194 -2.604 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.127 2.742 -2.699 1.00 0.00 C ATOM 0 H VAL A 76 -1.140 2.145 -5.136 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.544 4.518 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 76 0.366 3.777 -3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.001 5.034 -1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.319 6.059 -3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.675 5.372 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.464 2.582 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.141 2.921 -2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.118 1.858 -3.337 1.00 0.00 H new ATOM 124 N ASN A 77 0.131 4.915 -6.252 1.00 0.00 N ATOM 125 CA ASN A 77 0.749 5.886 -7.197 1.00 0.00 C ATOM 126 C ASN A 77 -0.314 6.335 -8.202 1.00 0.00 C ATOM 127 O ASN A 77 -0.302 7.447 -8.679 1.00 0.00 O ATOM 128 CB ASN A 77 1.910 5.218 -7.938 1.00 0.00 C ATOM 129 CG ASN A 77 2.433 6.159 -9.029 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.356 7.451 -8.854 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 2.916 5.712 -10.050 1.00 0.00 N flip ATOM 0 H ASN A 77 0.632 4.033 -6.143 1.00 0.00 H new ATOM 0 HA ASN A 77 1.130 6.748 -6.648 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.710 4.976 -7.238 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.579 4.279 -8.382 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.976 4.703 -10.187 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.262 6.346 -10.771 1.00 0.00 H new ATOM 138 N LEU A 78 -1.245 5.480 -8.520 1.00 0.00 N ATOM 139 CA LEU A 78 -2.316 5.871 -9.482 1.00 0.00 C ATOM 140 C LEU A 78 -3.261 6.860 -8.777 1.00 0.00 C ATOM 141 O LEU A 78 -3.618 7.896 -9.311 1.00 0.00 O ATOM 142 CB LEU A 78 -3.091 4.599 -9.910 1.00 0.00 C ATOM 143 CG LEU A 78 -2.738 4.189 -11.348 1.00 0.00 C ATOM 144 CD1 LEU A 78 -1.270 3.756 -11.433 1.00 0.00 C ATOM 145 CD2 LEU A 78 -3.634 3.019 -11.765 1.00 0.00 C ATOM 0 H LEU A 78 -1.312 4.529 -8.157 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.891 6.343 -10.368 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.857 3.781 -9.228 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -4.163 4.781 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 78 -2.894 5.040 -12.012 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.034 3.468 -12.458 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -0.628 4.584 -11.132 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.102 2.907 -10.770 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -3.391 2.720 -12.785 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.470 2.178 -11.092 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.679 3.325 -11.716 1.00 0.00 H new ATOM 157 N LEU A 79 -3.673 6.529 -7.583 1.00 0.00 N ATOM 158 CA LEU A 79 -4.602 7.415 -6.826 1.00 0.00 C ATOM 159 C LEU A 79 -4.078 8.860 -6.825 1.00 0.00 C ATOM 160 O LEU A 79 -4.817 9.788 -7.084 1.00 0.00 O ATOM 161 CB LEU A 79 -4.727 6.887 -5.371 1.00 0.00 C ATOM 162 CG LEU A 79 -6.155 6.395 -5.078 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.408 5.077 -5.814 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.312 6.171 -3.573 1.00 0.00 C ATOM 0 H LEU A 79 -3.403 5.675 -7.096 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.582 7.409 -7.303 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.020 6.072 -5.215 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.461 7.678 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.872 7.142 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.420 4.732 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.292 5.231 -6.887 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.692 4.328 -5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.323 5.822 -3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.592 5.423 -3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.133 7.108 -3.045 1.00 0.00 H new ATOM 176 N ILE A 80 -2.824 9.069 -6.518 1.00 0.00 N ATOM 177 CA ILE A 80 -2.313 10.466 -6.491 1.00 0.00 C ATOM 178 C ILE A 80 -2.184 10.999 -7.921 1.00 0.00 C ATOM 179 O ILE A 80 -2.570 12.115 -8.197 1.00 0.00 O ATOM 180 CB ILE A 80 -0.969 10.531 -5.742 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.281 11.909 -5.985 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.070 9.372 -6.180 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.741 11.846 -7.135 1.00 0.00 C ATOM 0 H ILE A 80 -2.144 8.344 -6.289 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.020 11.099 -5.954 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.149 10.434 -4.671 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.039 12.658 -6.214 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.220 12.231 -5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.879 9.425 -5.646 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.561 8.425 -5.954 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.113 9.439 -7.252 1.00 0.00 H new ATOM 0 HD11 ILE A 80 1.197 12.827 -7.271 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.514 11.116 -6.895 1.00 0.00 H new ATOM 0 HD13 ILE A 80 0.236 11.550 -8.055 1.00 0.00 H new ATOM 195 N GLN A 81 -1.661 10.222 -8.840 1.00 0.00 N ATOM 196 CA GLN A 81 -1.538 10.710 -10.243 1.00 0.00 C ATOM 197 C GLN A 81 -2.877 11.336 -10.663 1.00 0.00 C ATOM 198 O GLN A 81 -2.933 12.186 -11.527 1.00 0.00 O ATOM 199 CB GLN A 81 -1.191 9.510 -11.157 1.00 0.00 C ATOM 200 CG GLN A 81 0.235 9.640 -11.704 1.00 0.00 C ATOM 201 CD GLN A 81 1.232 9.805 -10.556 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.908 9.398 -9.364 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.317 10.316 -10.749 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.317 9.276 -8.677 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.751 11.460 -10.327 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.288 8.580 -10.597 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.900 9.459 -11.984 1.00 0.00 H new ATOM 0 HG2 GLN A 81 0.489 8.757 -12.290 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.298 10.497 -12.375 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.571 10.635 -11.684 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.974 10.426 -9.976 1.00 0.00 H new ATOM 212 N GLN A 82 -3.948 10.915 -10.042 1.00 0.00 N ATOM 213 CA GLN A 82 -5.294 11.476 -10.375 1.00 0.00 C ATOM 214 C GLN A 82 -5.633 12.600 -9.397 1.00 0.00 C ATOM 215 O GLN A 82 -6.319 13.545 -9.733 1.00 0.00 O ATOM 216 CB GLN A 82 -6.347 10.366 -10.237 1.00 0.00 C ATOM 217 CG GLN A 82 -6.430 9.564 -11.529 1.00 0.00 C ATOM 218 CD GLN A 82 -7.447 8.434 -11.355 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.006 8.254 -10.188 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -7.735 7.710 -12.287 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.949 10.202 -9.313 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.286 11.863 -11.394 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.088 9.709 -9.407 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.319 10.802 -10.007 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.725 10.211 -12.355 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.452 9.154 -11.780 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.297 7.852 -13.197 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.414 6.960 -12.159 1.00 0.00 H new ATOM 229 N ALA A 83 -5.190 12.482 -8.178 1.00 0.00 N ATOM 230 CA ALA A 83 -5.510 13.512 -7.155 1.00 0.00 C ATOM 231 C ALA A 83 -4.432 14.599 -7.113 1.00 0.00 C ATOM 232 O ALA A 83 -4.598 15.596 -6.442 1.00 0.00 O ATOM 233 CB ALA A 83 -5.605 12.837 -5.789 1.00 0.00 C ATOM 0 H ALA A 83 -4.615 11.709 -7.844 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.458 13.983 -7.414 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.839 13.583 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.391 12.082 -5.810 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.653 12.363 -5.550 1.00 0.00 H new ATOM 239 N ILE A 84 -3.339 14.389 -7.820 1.00 0.00 N ATOM 240 CA ILE A 84 -2.183 15.355 -7.877 1.00 0.00 C ATOM 241 C ILE A 84 -2.402 16.567 -6.964 1.00 0.00 C ATOM 242 O ILE A 84 -1.756 16.722 -5.947 1.00 0.00 O ATOM 243 CB ILE A 84 -1.995 15.829 -9.339 1.00 0.00 C ATOM 244 CG1 ILE A 84 -2.462 14.724 -10.319 1.00 0.00 C ATOM 245 CG2 ILE A 84 -0.513 16.145 -9.585 1.00 0.00 C ATOM 246 CD1 ILE A 84 -3.959 14.894 -10.626 1.00 0.00 C ATOM 0 H ILE A 84 -3.196 13.551 -8.384 1.00 0.00 H new ATOM 0 HA ILE A 84 -1.290 14.839 -7.525 1.00 0.00 H new ATOM 0 HB ILE A 84 -2.593 16.725 -9.506 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -1.884 14.777 -11.242 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -2.280 13.741 -9.885 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -0.378 16.479 -10.614 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -0.191 16.932 -8.903 1.00 0.00 H new ATOM 0 HG23 ILE A 84 0.083 15.249 -9.413 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -4.280 14.113 -11.316 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -4.531 14.819 -9.701 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -4.129 15.871 -11.079 1.00 0.00 H new ATOM 258 N ASP A 85 -3.327 17.402 -7.333 1.00 0.00 N ATOM 259 CA ASP A 85 -3.651 18.616 -6.518 1.00 0.00 C ATOM 260 C ASP A 85 -2.380 19.230 -5.910 1.00 0.00 C ATOM 261 O ASP A 85 -2.242 19.305 -4.705 1.00 0.00 O ATOM 262 CB ASP A 85 -4.606 18.221 -5.390 1.00 0.00 C ATOM 263 CG ASP A 85 -4.983 19.463 -4.583 1.00 0.00 C ATOM 264 OD1 ASP A 85 -5.396 20.437 -5.190 1.00 0.00 O ATOM 265 OD2 ASP A 85 -4.851 19.419 -3.371 1.00 0.00 O ATOM 0 H ASP A 85 -3.886 17.298 -8.180 1.00 0.00 H new ATOM 0 HA ASP A 85 -4.115 19.357 -7.170 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -5.502 17.757 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -4.134 17.482 -4.742 1.00 0.00 H new ATOM 270 N PRO A 86 -1.465 19.672 -6.734 1.00 0.00 N ATOM 271 CA PRO A 86 -0.193 20.300 -6.268 1.00 0.00 C ATOM 272 C PRO A 86 -0.375 21.783 -5.924 1.00 0.00 C ATOM 273 O PRO A 86 0.513 22.424 -5.397 1.00 0.00 O ATOM 274 CB PRO A 86 0.728 20.134 -7.479 1.00 0.00 C ATOM 275 CG PRO A 86 -0.189 20.215 -8.659 1.00 0.00 C ATOM 276 CD PRO A 86 -1.534 19.622 -8.204 1.00 0.00 C ATOM 0 HA PRO A 86 0.190 19.845 -5.355 1.00 0.00 H new ATOM 0 HB2 PRO A 86 1.487 20.916 -7.511 1.00 0.00 H new ATOM 0 HB3 PRO A 86 1.254 19.180 -7.450 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -0.310 21.248 -8.987 1.00 0.00 H new ATOM 0 HG3 PRO A 86 0.215 19.658 -9.504 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.375 20.202 -8.584 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -1.662 18.601 -8.563 1.00 0.00 H new ATOM 284 N LYS A 87 -1.517 22.334 -6.230 1.00 0.00 N ATOM 285 CA LYS A 87 -1.761 23.773 -5.936 1.00 0.00 C ATOM 286 C LYS A 87 -1.604 24.039 -4.435 1.00 0.00 C ATOM 287 O LYS A 87 -1.363 25.155 -4.022 1.00 0.00 O ATOM 288 CB LYS A 87 -3.180 24.145 -6.368 1.00 0.00 C ATOM 289 CG LYS A 87 -4.187 23.331 -5.549 1.00 0.00 C ATOM 290 CD LYS A 87 -5.577 23.441 -6.182 1.00 0.00 C ATOM 291 CE LYS A 87 -6.071 24.888 -6.098 1.00 0.00 C ATOM 292 NZ LYS A 87 -7.547 24.918 -6.300 1.00 0.00 N ATOM 0 H LYS A 87 -2.295 21.846 -6.673 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.036 24.375 -6.483 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -3.350 25.211 -6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -3.313 23.946 -7.431 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.877 22.287 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -4.215 23.696 -4.522 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -5.539 23.120 -7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -6.274 22.779 -5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.817 25.315 -5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -5.577 25.497 -6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -7.885 25.900 -6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -7.777 24.526 -7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -8.010 24.349 -5.562 1.00 0.00 H new ATOM 306 N ASN A 88 -1.746 23.033 -3.616 1.00 0.00 N ATOM 307 CA ASN A 88 -1.611 23.254 -2.145 1.00 0.00 C ATOM 308 C ASN A 88 -0.134 23.416 -1.776 1.00 0.00 C ATOM 309 O ASN A 88 0.255 24.380 -1.148 1.00 0.00 O ATOM 310 CB ASN A 88 -2.217 22.063 -1.385 1.00 0.00 C ATOM 311 CG ASN A 88 -1.309 20.835 -1.505 1.00 0.00 C ATOM 312 OD1 ASN A 88 -0.618 20.483 -0.570 1.00 0.00 O ATOM 313 ND2 ASN A 88 -1.280 20.164 -2.624 1.00 0.00 N ATOM 0 H ASN A 88 -1.948 22.074 -3.897 1.00 0.00 H new ATOM 0 HA ASN A 88 -2.145 24.163 -1.867 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -2.350 22.323 -0.335 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -3.205 21.833 -1.784 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -0.678 19.345 -2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -1.860 20.458 -3.410 1.00 0.00 H new ATOM 320 N LEU A 89 0.688 22.480 -2.157 1.00 0.00 N ATOM 321 CA LEU A 89 2.136 22.579 -1.823 1.00 0.00 C ATOM 322 C LEU A 89 2.783 23.676 -2.670 1.00 0.00 C ATOM 323 O LEU A 89 3.825 24.199 -2.331 1.00 0.00 O ATOM 324 CB LEU A 89 2.806 21.230 -2.117 1.00 0.00 C ATOM 325 CG LEU A 89 4.310 21.294 -1.811 1.00 0.00 C ATOM 326 CD1 LEU A 89 4.535 21.648 -0.330 1.00 0.00 C ATOM 327 CD2 LEU A 89 4.935 19.928 -2.121 1.00 0.00 C ATOM 0 H LEU A 89 0.420 21.650 -2.686 1.00 0.00 H new ATOM 0 HA LEU A 89 2.259 22.827 -0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 89 2.340 20.448 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 89 2.653 20.962 -3.163 1.00 0.00 H new ATOM 0 HG LEU A 89 4.776 22.064 -2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 89 5.605 21.691 -0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 89 4.085 22.617 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 89 4.075 20.887 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 89 6.003 19.960 -1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 89 4.464 19.164 -1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 89 4.782 19.688 -3.173 1.00 0.00 H new ATOM 339 N SER A 90 2.182 24.019 -3.778 1.00 0.00 N ATOM 340 CA SER A 90 2.770 25.067 -4.655 1.00 0.00 C ATOM 341 C SER A 90 2.376 26.464 -4.165 1.00 0.00 C ATOM 342 O SER A 90 3.203 27.350 -4.069 1.00 0.00 O ATOM 343 CB SER A 90 2.267 24.873 -6.084 1.00 0.00 C ATOM 344 OG SER A 90 2.498 23.527 -6.484 1.00 0.00 O ATOM 0 H SER A 90 1.307 23.616 -4.112 1.00 0.00 H new ATOM 0 HA SER A 90 3.856 24.978 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 90 1.203 25.105 -6.142 1.00 0.00 H new ATOM 0 HB3 SER A 90 2.780 25.558 -6.759 1.00 0.00 H new ATOM 0 HG SER A 90 1.920 22.928 -5.966 1.00 0.00 H new ATOM 350 N ARG A 91 1.121 26.682 -3.870 1.00 0.00 N ATOM 351 CA ARG A 91 0.695 28.037 -3.410 1.00 0.00 C ATOM 352 C ARG A 91 1.315 28.353 -2.044 1.00 0.00 C ATOM 353 O ARG A 91 1.693 29.476 -1.776 1.00 0.00 O ATOM 354 CB ARG A 91 -0.841 28.100 -3.329 1.00 0.00 C ATOM 355 CG ARG A 91 -1.379 27.190 -2.195 1.00 0.00 C ATOM 356 CD ARG A 91 -1.697 28.019 -0.941 1.00 0.00 C ATOM 357 NE ARG A 91 -2.704 29.065 -1.285 1.00 0.00 N ATOM 358 CZ ARG A 91 -2.778 30.169 -0.589 1.00 0.00 C ATOM 359 NH1 ARG A 91 -3.650 31.085 -0.910 1.00 0.00 N ATOM 360 NH2 ARG A 91 -1.987 30.352 0.434 1.00 0.00 N ATOM 0 H ARG A 91 0.377 25.986 -3.927 1.00 0.00 H new ATOM 0 HA ARG A 91 1.042 28.782 -4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -1.157 29.129 -3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -1.271 27.792 -4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -2.277 26.672 -2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -0.641 26.425 -1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.081 27.373 -0.152 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -0.789 28.484 -0.558 1.00 0.00 H new ATOM 0 HE ARG A 91 -3.339 28.917 -2.069 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -4.274 30.939 -1.704 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -3.708 31.947 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -1.311 29.633 0.691 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -2.046 31.214 0.976 1.00 0.00 H new ATOM 374 N LEU A 92 1.424 27.384 -1.176 1.00 0.00 N ATOM 375 CA LEU A 92 2.021 27.657 0.166 1.00 0.00 C ATOM 376 C LEU A 92 3.512 27.954 0.014 1.00 0.00 C ATOM 377 O LEU A 92 4.233 28.061 0.986 1.00 0.00 O ATOM 378 CB LEU A 92 1.843 26.437 1.074 1.00 0.00 C ATOM 379 CG LEU A 92 0.352 26.136 1.264 1.00 0.00 C ATOM 380 CD1 LEU A 92 0.194 24.728 1.843 1.00 0.00 C ATOM 381 CD2 LEU A 92 -0.286 27.154 2.222 1.00 0.00 C ATOM 0 H LEU A 92 1.128 26.421 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 92 1.518 28.516 0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 92 2.344 25.573 0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 92 2.311 26.622 2.041 1.00 0.00 H new ATOM 0 HG LEU A 92 -0.148 26.203 0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.865 24.508 1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.630 24.002 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 92 0.704 24.671 2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -1.344 26.924 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 92 0.211 27.103 3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -0.178 28.158 1.811 1.00 0.00 H new ATOM 393 N PHE A 93 3.985 28.090 -1.197 1.00 0.00 N ATOM 394 CA PHE A 93 5.439 28.383 -1.402 1.00 0.00 C ATOM 395 C PHE A 93 5.631 29.200 -2.693 1.00 0.00 C ATOM 396 O PHE A 93 4.854 29.086 -3.620 1.00 0.00 O ATOM 397 CB PHE A 93 6.209 27.061 -1.518 1.00 0.00 C ATOM 398 CG PHE A 93 6.377 26.450 -0.148 1.00 0.00 C ATOM 399 CD1 PHE A 93 7.467 26.814 0.651 1.00 0.00 C ATOM 400 CD2 PHE A 93 5.442 25.521 0.325 1.00 0.00 C ATOM 401 CE1 PHE A 93 7.624 26.250 1.922 1.00 0.00 C ATOM 402 CE2 PHE A 93 5.598 24.956 1.596 1.00 0.00 C ATOM 403 CZ PHE A 93 6.689 25.321 2.395 1.00 0.00 C ATOM 0 H PHE A 93 3.432 28.012 -2.051 1.00 0.00 H new ATOM 0 HA PHE A 93 5.815 28.957 -0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 93 5.673 26.372 -2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 93 7.185 27.236 -1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 93 8.188 27.531 0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 93 4.600 25.240 -0.291 1.00 0.00 H new ATOM 0 HE1 PHE A 93 8.466 26.531 2.538 1.00 0.00 H new ATOM 0 HE2 PHE A 93 4.877 24.239 1.961 1.00 0.00 H new ATOM 0 HZ PHE A 93 6.809 24.886 3.376 1.00 0.00 H new ATOM 413 N PRO A 94 6.664 30.018 -2.760 1.00 0.00 N ATOM 414 CA PRO A 94 6.956 30.851 -3.961 1.00 0.00 C ATOM 415 C PRO A 94 6.657 30.120 -5.278 1.00 0.00 C ATOM 416 O PRO A 94 6.470 30.729 -6.313 1.00 0.00 O ATOM 417 CB PRO A 94 8.456 31.126 -3.831 1.00 0.00 C ATOM 418 CG PRO A 94 8.710 31.172 -2.356 1.00 0.00 C ATOM 419 CD PRO A 94 7.669 30.246 -1.700 1.00 0.00 C ATOM 0 HA PRO A 94 6.338 31.748 -3.996 1.00 0.00 H new ATOM 0 HB2 PRO A 94 9.045 30.343 -4.310 1.00 0.00 H new ATOM 0 HB3 PRO A 94 8.729 32.067 -4.309 1.00 0.00 H new ATOM 0 HG2 PRO A 94 9.723 30.840 -2.127 1.00 0.00 H new ATOM 0 HG3 PRO A 94 8.615 32.190 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 94 8.120 29.310 -1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 94 7.222 30.710 -0.821 1.00 0.00 H new ATOM 427 N GLY A 95 6.636 28.820 -5.234 1.00 0.00 N ATOM 428 CA GLY A 95 6.384 28.008 -6.459 1.00 0.00 C ATOM 429 C GLY A 95 5.313 28.635 -7.362 1.00 0.00 C ATOM 430 O GLY A 95 5.448 28.627 -8.569 1.00 0.00 O ATOM 0 H GLY A 95 6.785 28.273 -4.386 1.00 0.00 H new ATOM 0 HA2 GLY A 95 7.313 27.902 -7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 95 6.071 27.005 -6.169 1.00 0.00 H new ATOM 434 N TRP A 96 4.234 29.143 -6.812 1.00 0.00 N ATOM 435 CA TRP A 96 3.157 29.717 -7.691 1.00 0.00 C ATOM 436 C TRP A 96 3.354 31.224 -7.930 1.00 0.00 C ATOM 437 O TRP A 96 2.959 31.744 -8.955 1.00 0.00 O ATOM 438 CB TRP A 96 1.775 29.431 -7.061 1.00 0.00 C ATOM 439 CG TRP A 96 1.378 30.506 -6.097 1.00 0.00 C ATOM 440 CD1 TRP A 96 2.127 30.937 -5.058 1.00 0.00 C ATOM 441 CD2 TRP A 96 0.150 31.290 -6.071 1.00 0.00 C ATOM 442 NE1 TRP A 96 1.431 31.928 -4.390 1.00 0.00 N ATOM 443 CE2 TRP A 96 0.211 32.183 -4.978 1.00 0.00 C ATOM 444 CE3 TRP A 96 -1.001 31.310 -6.878 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -0.829 33.066 -4.695 1.00 0.00 C ATOM 446 CZ3 TRP A 96 -2.052 32.198 -6.597 1.00 0.00 C ATOM 447 CH2 TRP A 96 -1.966 33.076 -5.507 1.00 0.00 C ATOM 0 H TRP A 96 4.051 29.186 -5.809 1.00 0.00 H new ATOM 0 HA TRP A 96 3.215 29.235 -8.667 1.00 0.00 H new ATOM 0 HB2 TRP A 96 1.025 29.351 -7.848 1.00 0.00 H new ATOM 0 HB3 TRP A 96 1.800 28.471 -6.546 1.00 0.00 H new ATOM 0 HD1 TRP A 96 3.107 30.569 -4.793 1.00 0.00 H new ATOM 0 HE1 TRP A 96 1.779 32.412 -3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.077 30.638 -7.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -0.757 33.739 -3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.931 32.205 -7.224 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -2.776 33.758 -5.296 1.00 0.00 H new ATOM 458 N LYS A 97 3.949 31.936 -7.012 1.00 0.00 N ATOM 459 CA LYS A 97 4.139 33.403 -7.236 1.00 0.00 C ATOM 460 C LYS A 97 4.776 33.640 -8.607 1.00 0.00 C ATOM 461 O LYS A 97 4.876 34.764 -9.059 1.00 0.00 O ATOM 462 CB LYS A 97 5.051 34.010 -6.162 1.00 0.00 C ATOM 463 CG LYS A 97 4.611 33.577 -4.761 1.00 0.00 C ATOM 464 CD LYS A 97 3.328 34.301 -4.349 1.00 0.00 C ATOM 465 CE LYS A 97 2.968 33.894 -2.916 1.00 0.00 C ATOM 466 NZ LYS A 97 3.728 34.738 -1.951 1.00 0.00 N ATOM 0 H LYS A 97 4.308 31.575 -6.128 1.00 0.00 H new ATOM 0 HA LYS A 97 3.160 33.879 -7.185 1.00 0.00 H new ATOM 0 HB2 LYS A 97 6.081 33.699 -6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 97 5.030 35.097 -6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 97 4.448 32.499 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 97 5.402 33.792 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 97 3.468 35.380 -4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 97 2.516 34.045 -5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 97 1.897 34.011 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 97 3.202 32.841 -2.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 3.483 34.461 -0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 4.748 34.605 -2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 3.484 35.738 -2.098 1.00 0.00 H new ATOM 480 N ALA A 98 5.216 32.598 -9.275 1.00 0.00 N ATOM 481 CA ALA A 98 5.853 32.766 -10.607 1.00 0.00 C ATOM 482 C ALA A 98 4.882 32.297 -11.678 1.00 0.00 C ATOM 483 O ALA A 98 5.011 32.624 -12.841 1.00 0.00 O ATOM 484 CB ALA A 98 7.111 31.903 -10.670 1.00 0.00 C ATOM 0 H ALA A 98 5.157 31.634 -8.946 1.00 0.00 H new ATOM 0 HA ALA A 98 6.111 33.813 -10.767 1.00 0.00 H new ATOM 0 HB1 ALA A 98 7.585 32.021 -11.645 1.00 0.00 H new ATOM 0 HB2 ALA A 98 7.805 32.214 -9.889 1.00 0.00 H new ATOM 0 HB3 ALA A 98 6.843 30.857 -10.521 1.00 0.00 H new ATOM 490 N TRP A 99 3.924 31.508 -11.294 1.00 0.00 N ATOM 491 CA TRP A 99 2.958 30.987 -12.286 1.00 0.00 C ATOM 492 C TRP A 99 1.987 32.098 -12.687 1.00 0.00 C ATOM 493 O TRP A 99 1.432 32.093 -13.768 1.00 0.00 O ATOM 494 CB TRP A 99 2.180 29.813 -11.687 1.00 0.00 C ATOM 495 CG TRP A 99 3.122 28.746 -11.201 1.00 0.00 C ATOM 496 CD1 TRP A 99 4.479 28.778 -11.285 1.00 0.00 C ATOM 497 CD2 TRP A 99 2.789 27.484 -10.552 1.00 0.00 C ATOM 498 NE1 TRP A 99 4.987 27.625 -10.718 1.00 0.00 N ATOM 499 CE2 TRP A 99 3.988 26.795 -10.259 1.00 0.00 C ATOM 500 CE3 TRP A 99 1.571 26.878 -10.193 1.00 0.00 C ATOM 501 CZ2 TRP A 99 3.983 25.551 -9.630 1.00 0.00 C ATOM 502 CZ3 TRP A 99 1.562 25.622 -9.561 1.00 0.00 C ATOM 503 CH2 TRP A 99 2.766 24.961 -9.281 1.00 0.00 C ATOM 0 H TRP A 99 3.770 31.202 -10.333 1.00 0.00 H new ATOM 0 HA TRP A 99 3.499 30.643 -13.168 1.00 0.00 H new ATOM 0 HB2 TRP A 99 1.562 30.163 -10.861 1.00 0.00 H new ATOM 0 HB3 TRP A 99 1.506 29.397 -12.436 1.00 0.00 H new ATOM 0 HD1 TRP A 99 5.063 29.574 -11.723 1.00 0.00 H new ATOM 0 HE1 TRP A 99 5.982 27.414 -10.648 1.00 0.00 H new ATOM 0 HE3 TRP A 99 0.638 27.380 -10.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 4.913 25.047 -9.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 0.622 25.164 -9.290 1.00 0.00 H new ATOM 0 HH2 TRP A 99 2.753 23.996 -8.796 1.00 0.00 H new ATOM 514 N VAL A 100 1.780 33.054 -11.823 1.00 0.00 N ATOM 515 CA VAL A 100 0.852 34.167 -12.146 1.00 0.00 C ATOM 516 C VAL A 100 1.297 34.845 -13.444 1.00 0.00 C ATOM 517 O VAL A 100 0.456 35.438 -14.098 1.00 0.00 O ATOM 518 CB VAL A 100 0.875 35.178 -11.002 1.00 0.00 C ATOM 519 CG1 VAL A 100 0.554 34.469 -9.684 1.00 0.00 C ATOM 520 CG2 VAL A 100 2.265 35.812 -10.911 1.00 0.00 C ATOM 521 OXT VAL A 100 2.472 34.759 -13.761 1.00 0.00 O ATOM 0 H VAL A 100 2.218 33.109 -10.903 1.00 0.00 H new ATOM 0 HA VAL A 100 -0.159 33.781 -12.275 1.00 0.00 H new ATOM 0 HB VAL A 100 0.131 35.952 -11.189 1.00 0.00 H new ATOM 0 HG11 VAL A 100 0.571 35.192 -8.868 1.00 0.00 H new ATOM 0 HG12 VAL A 100 -0.435 34.015 -9.746 1.00 0.00 H new ATOM 0 HG13 VAL A 100 1.297 33.694 -9.497 1.00 0.00 H new ATOM 0 HG21 VAL A 100 2.283 36.534 -10.095 1.00 0.00 H new ATOM 0 HG22 VAL A 100 3.007 35.036 -10.725 1.00 0.00 H new ATOM 0 HG23 VAL A 100 2.496 36.318 -11.848 1.00 0.00 H new TER 531 VAL A 100