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 Set 1.1: A 77 ASN : amide:sc= -3.07! C(o=-6.2!,f=-7.5!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -3.13! C(o=-9.7!,f=-6.2!) USER MOD Single : A 68 THR OG1 : rot 41:sc= 0.0551 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN :FLIP amide:sc= -5.61! C(o=-7.9!,f=-5.6!) USER MOD Single : A 82 GLN : amide:sc= -3.29! C(o=-3.3!,f=-3.6!) USER MOD Single : A 87 LYS NZ :NH3+ -173:sc= -5.45! (180deg=-5.79) USER MOD Single : A 88 ASN :FLIP amide:sc= -0.687! C(o=-12!,f=-0.69!) USER MOD Single : A 90 SER OG : rot -137:sc= 0.612 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 -5.943 -5.364 -8.544 1.00 0.00 N ATOM 2 CA THR A 68 -4.485 -5.473 -8.247 1.00 0.00 C ATOM 3 C THR A 68 -4.292 -5.611 -6.734 1.00 0.00 C ATOM 4 O THR A 68 -5.173 -5.300 -5.957 1.00 0.00 O ATOM 5 CB THR A 68 -3.774 -4.215 -8.744 1.00 0.00 C ATOM 6 OG1 THR A 68 -3.889 -4.136 -10.157 1.00 0.00 O ATOM 7 CG2 THR A 68 -2.298 -4.271 -8.352 1.00 0.00 C ATOM 0 HA THR A 68 -4.067 -6.346 -8.749 1.00 0.00 H new ATOM 0 HB THR A 68 -4.233 -3.336 -8.292 1.00 0.00 H new ATOM 0 HG1 THR A 68 -4.793 -4.401 -10.427 1.00 0.00 H new ATOM 0 HG21 THR A 68 -1.793 -3.373 -8.707 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.212 -4.331 -7.267 1.00 0.00 H new ATOM 0 HG23 THR A 68 -1.835 -5.150 -8.802 1.00 0.00 H new ATOM 15 N VAL A 69 -3.150 -6.078 -6.309 1.00 0.00 N ATOM 16 CA VAL A 69 -2.911 -6.238 -4.849 1.00 0.00 C ATOM 17 C VAL A 69 -1.438 -6.606 -4.615 1.00 0.00 C ATOM 18 O VAL A 69 -0.805 -6.120 -3.699 1.00 0.00 O ATOM 19 CB VAL A 69 -3.842 -7.343 -4.310 1.00 0.00 C ATOM 20 CG1 VAL A 69 -3.971 -8.458 -5.352 1.00 0.00 C ATOM 21 CG2 VAL A 69 -3.283 -7.930 -3.006 1.00 0.00 C ATOM 0 H VAL A 69 -2.374 -6.355 -6.910 1.00 0.00 H new ATOM 0 HA VAL A 69 -3.124 -5.307 -4.323 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.821 -6.907 -4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.629 -9.238 -4.970 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -4.388 -8.049 -6.272 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -2.987 -8.881 -5.556 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -3.953 -8.708 -2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -2.298 -8.358 -3.192 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -3.201 -7.141 -2.258 1.00 0.00 H new ATOM 31 N LEU A 70 -0.903 -7.469 -5.432 1.00 0.00 N ATOM 32 CA LEU A 70 0.521 -7.889 -5.271 1.00 0.00 C ATOM 33 C LEU A 70 1.414 -6.664 -5.037 1.00 0.00 C ATOM 34 O LEU A 70 2.563 -6.789 -4.662 1.00 0.00 O ATOM 35 CB LEU A 70 0.990 -8.616 -6.538 1.00 0.00 C ATOM 36 CG LEU A 70 -0.070 -9.628 -6.987 1.00 0.00 C ATOM 37 CD1 LEU A 70 0.496 -10.488 -8.121 1.00 0.00 C ATOM 38 CD2 LEU A 70 -0.457 -10.532 -5.811 1.00 0.00 C ATOM 0 H LEU A 70 -1.394 -7.906 -6.212 1.00 0.00 H new ATOM 0 HA LEU A 70 0.593 -8.556 -4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 70 1.175 -7.894 -7.334 1.00 0.00 H new ATOM 0 HB3 LEU A 70 1.933 -9.127 -6.345 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.953 -9.092 -7.336 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.257 -11.208 -8.442 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.768 -9.849 -8.961 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.380 -11.019 -7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.211 -11.249 -6.136 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.425 -11.067 -5.458 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -0.860 -9.923 -5.002 1.00 0.00 H new ATOM 50 N SER A 71 0.900 -5.482 -5.250 1.00 0.00 N ATOM 51 CA SER A 71 1.718 -4.262 -5.033 1.00 0.00 C ATOM 52 C SER A 71 0.806 -3.084 -4.739 1.00 0.00 C ATOM 53 O SER A 71 -0.090 -2.760 -5.494 1.00 0.00 O ATOM 54 CB SER A 71 2.559 -3.969 -6.276 1.00 0.00 C ATOM 55 OG SER A 71 2.896 -2.589 -6.302 1.00 0.00 O ATOM 0 H SER A 71 -0.055 -5.312 -5.566 1.00 0.00 H new ATOM 0 HA SER A 71 2.384 -4.423 -4.185 1.00 0.00 H new ATOM 0 HB2 SER A 71 3.464 -4.576 -6.268 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.004 -4.236 -7.175 1.00 0.00 H new ATOM 0 HG SER A 71 3.436 -2.399 -7.097 1.00 0.00 H new ATOM 61 N VAL A 72 1.035 -2.448 -3.633 1.00 0.00 N ATOM 62 CA VAL A 72 0.202 -1.286 -3.246 1.00 0.00 C ATOM 63 C VAL A 72 0.663 -0.047 -4.014 1.00 0.00 C ATOM 64 O VAL A 72 -0.135 0.691 -4.556 1.00 0.00 O ATOM 65 CB VAL A 72 0.356 -1.056 -1.744 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.119 -2.299 -0.990 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.830 -0.788 -1.409 1.00 0.00 C ATOM 0 H VAL A 72 1.774 -2.687 -2.971 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.844 -1.477 -3.484 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.243 -0.195 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.010 -2.138 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.167 -2.488 -1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.481 -3.158 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.935 -0.624 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.433 -1.646 -1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.170 0.097 -1.946 1.00 0.00 H new ATOM 77 N GLY A 73 1.945 0.187 -4.075 1.00 0.00 N ATOM 78 CA GLY A 73 2.449 1.381 -4.812 1.00 0.00 C ATOM 79 C GLY A 73 1.787 1.446 -6.188 1.00 0.00 C ATOM 80 O GLY A 73 1.820 2.457 -6.857 1.00 0.00 O ATOM 0 H GLY A 73 2.665 -0.396 -3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.231 2.288 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.532 1.325 -4.920 1.00 0.00 H new ATOM 84 N GLY A 74 1.184 0.372 -6.614 1.00 0.00 N ATOM 85 CA GLY A 74 0.520 0.373 -7.947 1.00 0.00 C ATOM 86 C GLY A 74 -0.769 1.197 -7.882 1.00 0.00 C ATOM 87 O GLY A 74 -0.990 2.084 -8.685 1.00 0.00 O ATOM 0 H GLY A 74 1.122 -0.506 -6.098 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.191 0.789 -8.698 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.295 -0.649 -8.252 1.00 0.00 H new ATOM 91 N GLN A 75 -1.625 0.913 -6.934 1.00 0.00 N ATOM 92 CA GLN A 75 -2.898 1.676 -6.824 1.00 0.00 C ATOM 93 C GLN A 75 -2.649 2.977 -6.067 1.00 0.00 C ATOM 94 O GLN A 75 -3.143 4.024 -6.433 1.00 0.00 O ATOM 95 CB GLN A 75 -3.932 0.842 -6.067 1.00 0.00 C ATOM 96 CG GLN A 75 -4.343 -0.357 -6.922 1.00 0.00 C ATOM 97 CD GLN A 75 -3.161 -1.320 -7.041 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.359 -1.226 -8.065 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -2.963 -2.163 -6.189 1.00 0.00 N flip ATOM 0 H GLN A 75 -1.494 0.184 -6.232 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.271 1.900 -7.823 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.516 0.501 -5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.805 1.451 -5.832 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.196 -0.864 -6.472 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.656 -0.023 -7.911 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.591 -2.236 -5.388 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.169 -2.798 -6.274 1.00 0.00 H new ATOM 108 N VAL A 76 -1.883 2.918 -5.016 1.00 0.00 N ATOM 109 CA VAL A 76 -1.597 4.149 -4.234 1.00 0.00 C ATOM 110 C VAL A 76 -0.990 5.191 -5.167 1.00 0.00 C ATOM 111 O VAL A 76 -1.450 6.313 -5.250 1.00 0.00 O ATOM 112 CB VAL A 76 -0.615 3.819 -3.112 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.431 5.044 -2.215 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.166 2.653 -2.285 1.00 0.00 C ATOM 0 H VAL A 76 -1.442 2.068 -4.664 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.516 4.540 -3.797 1.00 0.00 H new ATOM 0 HB VAL A 76 0.348 3.540 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.270 4.807 -1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.040 5.872 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.391 5.327 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.468 2.414 -1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.128 2.933 -1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.294 1.781 -2.926 1.00 0.00 H new ATOM 124 N ASN A 77 0.034 4.825 -5.884 1.00 0.00 N ATOM 125 CA ASN A 77 0.656 5.789 -6.823 1.00 0.00 C ATOM 126 C ASN A 77 -0.384 6.188 -7.868 1.00 0.00 C ATOM 127 O ASN A 77 -0.656 7.349 -8.082 1.00 0.00 O ATOM 128 CB ASN A 77 1.855 5.139 -7.515 1.00 0.00 C ATOM 129 CG ASN A 77 2.619 6.195 -8.315 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.994 5.963 -9.447 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.870 7.355 -7.770 1.00 0.00 N ATOM 0 H ASN A 77 0.465 3.901 -5.859 1.00 0.00 H new ATOM 0 HA ASN A 77 0.998 6.669 -6.279 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.512 4.683 -6.774 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.518 4.341 -8.176 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.380 8.065 -8.295 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.556 7.551 -6.820 1.00 0.00 H new ATOM 138 N LEU A 78 -0.980 5.227 -8.514 1.00 0.00 N ATOM 139 CA LEU A 78 -2.011 5.550 -9.538 1.00 0.00 C ATOM 140 C LEU A 78 -3.031 6.523 -8.935 1.00 0.00 C ATOM 141 O LEU A 78 -3.599 7.347 -9.625 1.00 0.00 O ATOM 142 CB LEU A 78 -2.713 4.252 -9.956 1.00 0.00 C ATOM 143 CG LEU A 78 -3.729 4.521 -11.080 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.001 4.918 -12.378 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.553 3.247 -11.322 1.00 0.00 C ATOM 0 H LEU A 78 -0.798 4.233 -8.378 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.547 6.012 -10.410 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.974 3.525 -10.293 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.221 3.814 -9.097 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.384 5.340 -10.784 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.733 5.105 -13.163 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.416 5.821 -12.205 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.338 4.109 -12.685 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.276 3.427 -12.117 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.888 2.434 -11.613 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.080 2.975 -10.407 1.00 0.00 H new ATOM 157 N LEU A 79 -3.276 6.425 -7.656 1.00 0.00 N ATOM 158 CA LEU A 79 -4.265 7.326 -7.010 1.00 0.00 C ATOM 159 C LEU A 79 -3.674 8.731 -6.826 1.00 0.00 C ATOM 160 O LEU A 79 -4.388 9.711 -6.829 1.00 0.00 O ATOM 161 CB LEU A 79 -4.651 6.740 -5.640 1.00 0.00 C ATOM 162 CG LEU A 79 -6.043 7.246 -5.209 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.137 6.364 -5.824 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.160 7.189 -3.683 1.00 0.00 C ATOM 0 H LEU A 79 -2.829 5.755 -7.030 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.148 7.405 -7.645 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.653 5.651 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.908 7.023 -4.894 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.166 8.273 -5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.116 6.729 -5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.064 6.399 -6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.009 5.336 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.144 7.547 -3.380 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.028 6.161 -3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.391 7.819 -3.235 1.00 0.00 H new ATOM 176 N ILE A 80 -2.381 8.843 -6.649 1.00 0.00 N ATOM 177 CA ILE A 80 -1.769 10.190 -6.446 1.00 0.00 C ATOM 178 C ILE A 80 -1.545 10.863 -7.809 1.00 0.00 C ATOM 179 O ILE A 80 -1.401 12.060 -7.910 1.00 0.00 O ATOM 180 CB ILE A 80 -0.436 10.021 -5.663 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.200 11.225 -4.730 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.765 9.867 -6.613 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.215 12.537 -5.522 1.00 0.00 C ATOM 0 H ILE A 80 -1.725 8.062 -6.636 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.432 10.831 -5.865 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.524 9.111 -5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.971 11.251 -3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.757 11.114 -4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.678 9.751 -6.029 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.622 8.988 -7.241 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.847 10.753 -7.243 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.047 13.373 -4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.573 12.516 -6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.182 12.656 -6.011 1.00 0.00 H new ATOM 195 N GLN A 81 -1.513 10.101 -8.863 1.00 0.00 N ATOM 196 CA GLN A 81 -1.288 10.699 -10.211 1.00 0.00 C ATOM 197 C GLN A 81 -2.626 11.068 -10.860 1.00 0.00 C ATOM 198 O GLN A 81 -2.730 12.049 -11.569 1.00 0.00 O ATOM 199 CB GLN A 81 -0.561 9.677 -11.093 1.00 0.00 C ATOM 200 CG GLN A 81 0.927 9.589 -10.686 1.00 0.00 C ATOM 201 CD GLN A 81 1.452 8.168 -10.924 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.985 7.187 -10.199 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.293 7.951 -11.773 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.633 9.088 -8.852 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.687 11.602 -10.107 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.032 8.699 -10.994 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.643 9.965 -12.141 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.513 10.304 -11.263 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.042 9.857 -9.636 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.657 8.718 -12.338 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.636 7.002 -11.921 1.00 0.00 H new ATOM 212 N GLN A 82 -3.650 10.288 -10.638 1.00 0.00 N ATOM 213 CA GLN A 82 -4.971 10.593 -11.252 1.00 0.00 C ATOM 214 C GLN A 82 -5.732 11.561 -10.333 1.00 0.00 C ATOM 215 O GLN A 82 -6.438 12.436 -10.790 1.00 0.00 O ATOM 216 CB GLN A 82 -5.724 9.250 -11.447 1.00 0.00 C ATOM 217 CG GLN A 82 -7.216 9.363 -11.105 1.00 0.00 C ATOM 218 CD GLN A 82 -7.849 10.497 -11.916 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.491 10.719 -13.056 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.781 11.231 -11.371 1.00 0.00 N ATOM 0 H GLN A 82 -3.627 9.451 -10.056 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.869 11.076 -12.224 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.614 8.921 -12.481 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.267 8.485 -10.819 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.721 8.422 -11.323 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.341 9.552 -10.039 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.082 11.045 -10.414 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.208 11.990 -11.902 1.00 0.00 H new ATOM 229 N ALA A 83 -5.599 11.405 -9.046 1.00 0.00 N ATOM 230 CA ALA A 83 -6.322 12.310 -8.111 1.00 0.00 C ATOM 231 C ALA A 83 -5.973 13.766 -8.426 1.00 0.00 C ATOM 232 O ALA A 83 -6.594 14.680 -7.920 1.00 0.00 O ATOM 233 CB ALA A 83 -5.921 11.995 -6.669 1.00 0.00 C ATOM 0 H ALA A 83 -5.022 10.691 -8.602 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.395 12.159 -8.231 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.453 12.661 -5.990 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.176 10.961 -6.438 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.847 12.139 -6.550 1.00 0.00 H new ATOM 239 N ILE A 84 -4.979 13.997 -9.246 1.00 0.00 N ATOM 240 CA ILE A 84 -4.585 15.389 -9.578 1.00 0.00 C ATOM 241 C ILE A 84 -4.186 15.447 -11.060 1.00 0.00 C ATOM 242 O ILE A 84 -4.935 15.039 -11.925 1.00 0.00 O ATOM 243 CB ILE A 84 -3.428 15.829 -8.645 1.00 0.00 C ATOM 244 CG1 ILE A 84 -2.432 14.672 -8.389 1.00 0.00 C ATOM 245 CG2 ILE A 84 -4.012 16.267 -7.297 1.00 0.00 C ATOM 246 CD1 ILE A 84 -1.550 14.443 -9.615 1.00 0.00 C ATOM 0 H ILE A 84 -4.423 13.272 -9.700 1.00 0.00 H new ATOM 0 HA ILE A 84 -5.414 16.079 -9.422 1.00 0.00 H new ATOM 0 HB ILE A 84 -2.897 16.647 -9.131 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -1.810 14.905 -7.525 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -2.979 13.759 -8.152 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -3.204 16.578 -6.634 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -4.697 17.101 -7.451 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -4.551 15.434 -6.846 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -0.856 13.626 -9.417 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -2.175 14.188 -10.471 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -0.988 15.351 -9.834 1.00 0.00 H new ATOM 258 N ASP A 85 -3.024 15.939 -11.362 1.00 0.00 N ATOM 259 CA ASP A 85 -2.578 16.015 -12.785 1.00 0.00 C ATOM 260 C ASP A 85 -1.855 14.706 -13.156 1.00 0.00 C ATOM 261 O ASP A 85 -0.820 14.405 -12.597 1.00 0.00 O ATOM 262 CB ASP A 85 -1.603 17.185 -12.943 1.00 0.00 C ATOM 263 CG ASP A 85 -2.332 18.498 -12.658 1.00 0.00 C ATOM 264 OD1 ASP A 85 -1.753 19.343 -11.995 1.00 0.00 O ATOM 265 OD2 ASP A 85 -3.457 18.638 -13.109 1.00 0.00 O ATOM 0 H ASP A 85 -2.353 16.297 -10.682 1.00 0.00 H new ATOM 0 HA ASP A 85 -3.440 16.161 -13.436 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -0.763 17.067 -12.259 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -1.192 17.196 -13.953 1.00 0.00 H new ATOM 270 N PRO A 86 -2.374 13.921 -14.080 1.00 0.00 N ATOM 271 CA PRO A 86 -1.725 12.638 -14.477 1.00 0.00 C ATOM 272 C PRO A 86 -0.566 12.856 -15.456 1.00 0.00 C ATOM 273 O PRO A 86 0.018 11.917 -15.966 1.00 0.00 O ATOM 274 CB PRO A 86 -2.866 11.857 -15.131 1.00 0.00 C ATOM 275 CG PRO A 86 -3.736 12.907 -15.746 1.00 0.00 C ATOM 276 CD PRO A 86 -3.619 14.148 -14.847 1.00 0.00 C ATOM 0 HA PRO A 86 -1.276 12.118 -13.631 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -2.491 11.162 -15.883 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.415 11.267 -14.397 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.414 13.132 -16.763 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -4.770 12.568 -15.807 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -3.563 15.063 -15.436 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -4.481 14.245 -14.188 1.00 0.00 H new ATOM 284 N LYS A 87 -0.224 14.087 -15.718 1.00 0.00 N ATOM 285 CA LYS A 87 0.898 14.364 -16.656 1.00 0.00 C ATOM 286 C LYS A 87 2.117 13.542 -16.243 1.00 0.00 C ATOM 287 O LYS A 87 2.884 13.093 -17.070 1.00 0.00 O ATOM 288 CB LYS A 87 1.243 15.854 -16.609 1.00 0.00 C ATOM 289 CG LYS A 87 0.019 16.677 -17.040 1.00 0.00 C ATOM 290 CD LYS A 87 0.428 18.136 -17.346 1.00 0.00 C ATOM 291 CE LYS A 87 0.754 18.301 -18.838 1.00 0.00 C ATOM 292 NZ LYS A 87 1.464 17.089 -19.338 1.00 0.00 N ATOM 0 H LYS A 87 -0.674 14.913 -15.323 1.00 0.00 H new ATOM 0 HA LYS A 87 0.604 14.092 -17.670 1.00 0.00 H new ATOM 0 HB2 LYS A 87 1.548 16.136 -15.601 1.00 0.00 H new ATOM 0 HB3 LYS A 87 2.086 16.064 -17.267 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -0.436 16.228 -17.923 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -0.733 16.662 -16.251 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -0.380 18.813 -17.067 1.00 0.00 H new ATOM 0 HD3 LYS A 87 1.295 18.410 -16.746 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -0.164 18.456 -19.405 1.00 0.00 H new ATOM 0 HE3 LYS A 87 1.374 19.185 -18.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 1.787 17.253 -20.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 2.285 16.892 -18.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 0.817 16.275 -19.320 1.00 0.00 H new ATOM 306 N ASN A 88 2.301 13.338 -14.967 1.00 0.00 N ATOM 307 CA ASN A 88 3.472 12.542 -14.501 1.00 0.00 C ATOM 308 C ASN A 88 3.329 11.093 -14.988 1.00 0.00 C ATOM 309 O ASN A 88 4.186 10.575 -15.675 1.00 0.00 O ATOM 310 CB ASN A 88 3.556 12.585 -12.963 1.00 0.00 C ATOM 311 CG ASN A 88 2.153 12.702 -12.356 1.00 0.00 C ATOM 312 OD1 ASN A 88 1.111 12.337 -13.053 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 2.004 13.133 -11.231 1.00 0.00 N flip ATOM 0 H ASN A 88 1.692 13.688 -14.228 1.00 0.00 H new ATOM 0 HA ASN A 88 4.389 12.967 -14.911 1.00 0.00 H new ATOM 0 HB2 ASN A 88 4.045 11.684 -12.594 1.00 0.00 H new ATOM 0 HB3 ASN A 88 4.167 13.431 -12.649 1.00 0.00 H new ATOM 0 HD21 ASN A 88 2.815 13.419 -10.683 1.00 0.00 H new ATOM 0 HD22 ASN A 88 1.068 13.209 -10.834 1.00 0.00 H new ATOM 320 N LEU A 89 2.254 10.437 -14.644 1.00 0.00 N ATOM 321 CA LEU A 89 2.063 9.028 -15.091 1.00 0.00 C ATOM 322 C LEU A 89 2.349 8.935 -16.593 1.00 0.00 C ATOM 323 O LEU A 89 2.808 7.926 -17.089 1.00 0.00 O ATOM 324 CB LEU A 89 0.617 8.602 -14.808 1.00 0.00 C ATOM 325 CG LEU A 89 0.335 7.212 -15.400 1.00 0.00 C ATOM 326 CD1 LEU A 89 1.374 6.203 -14.893 1.00 0.00 C ATOM 327 CD2 LEU A 89 -1.065 6.762 -14.974 1.00 0.00 C ATOM 0 H LEU A 89 1.499 10.816 -14.072 1.00 0.00 H new ATOM 0 HA LEU A 89 2.744 8.369 -14.553 1.00 0.00 H new ATOM 0 HB2 LEU A 89 0.441 8.587 -13.732 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -0.072 9.331 -15.234 1.00 0.00 H new ATOM 0 HG LEU A 89 0.394 7.263 -16.487 1.00 0.00 H new ATOM 0 HD11 LEU A 89 1.165 5.221 -15.318 1.00 0.00 H new ATOM 0 HD12 LEU A 89 2.371 6.525 -15.194 1.00 0.00 H new ATOM 0 HD13 LEU A 89 1.325 6.145 -13.806 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -1.273 5.776 -15.390 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -1.117 6.715 -13.886 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -1.804 7.474 -15.342 1.00 0.00 H new ATOM 339 N SER A 90 2.076 9.984 -17.320 1.00 0.00 N ATOM 340 CA SER A 90 2.324 9.966 -18.788 1.00 0.00 C ATOM 341 C SER A 90 3.764 10.404 -19.080 1.00 0.00 C ATOM 342 O SER A 90 4.296 10.144 -20.142 1.00 0.00 O ATOM 343 CB SER A 90 1.355 10.928 -19.478 1.00 0.00 C ATOM 344 OG SER A 90 0.058 10.346 -19.510 1.00 0.00 O ATOM 0 H SER A 90 1.690 10.856 -16.958 1.00 0.00 H new ATOM 0 HA SER A 90 2.172 8.954 -19.164 1.00 0.00 H new ATOM 0 HB2 SER A 90 1.327 11.878 -18.945 1.00 0.00 H new ATOM 0 HB3 SER A 90 1.696 11.141 -20.491 1.00 0.00 H new ATOM 0 HG SER A 90 -0.343 10.488 -20.393 1.00 0.00 H new ATOM 350 N ARG A 91 4.399 11.076 -18.155 1.00 0.00 N ATOM 351 CA ARG A 91 5.798 11.535 -18.399 1.00 0.00 C ATOM 352 C ARG A 91 6.767 10.357 -18.219 1.00 0.00 C ATOM 353 O ARG A 91 7.873 10.374 -18.721 1.00 0.00 O ATOM 354 CB ARG A 91 6.146 12.669 -17.405 1.00 0.00 C ATOM 355 CG ARG A 91 7.078 13.708 -18.069 1.00 0.00 C ATOM 356 CD ARG A 91 6.247 14.793 -18.784 1.00 0.00 C ATOM 357 NE ARG A 91 4.932 14.228 -19.205 1.00 0.00 N ATOM 358 CZ ARG A 91 3.989 15.023 -19.631 1.00 0.00 C ATOM 359 NH1 ARG A 91 2.832 14.532 -19.984 1.00 0.00 N ATOM 360 NH2 ARG A 91 4.201 16.308 -19.703 1.00 0.00 N ATOM 0 H ARG A 91 4.011 11.326 -17.245 1.00 0.00 H new ATOM 0 HA ARG A 91 5.888 11.912 -19.418 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.232 13.157 -17.067 1.00 0.00 H new ATOM 0 HB3 ARG A 91 6.630 12.250 -16.522 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.717 14.168 -17.315 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.735 13.213 -18.784 1.00 0.00 H new ATOM 0 HD2 ARG A 91 6.092 15.642 -18.119 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.789 15.164 -19.654 1.00 0.00 H new ATOM 0 HE ARG A 91 4.770 13.222 -19.160 1.00 0.00 H new ATOM 0 HH11 ARG A 91 2.665 13.527 -19.927 1.00 0.00 H new ATOM 0 HH12 ARG A 91 2.095 15.153 -20.317 1.00 0.00 H new ATOM 0 HH21 ARG A 91 5.104 16.692 -19.426 1.00 0.00 H new ATOM 0 HH22 ARG A 91 3.463 16.929 -20.036 1.00 0.00 H new ATOM 374 N LEU A 92 6.365 9.333 -17.506 1.00 0.00 N ATOM 375 CA LEU A 92 7.273 8.162 -17.303 1.00 0.00 C ATOM 376 C LEU A 92 7.877 7.753 -18.649 1.00 0.00 C ATOM 377 O LEU A 92 8.859 7.039 -18.712 1.00 0.00 O ATOM 378 CB LEU A 92 6.483 6.985 -16.721 1.00 0.00 C ATOM 379 CG LEU A 92 5.611 7.467 -15.556 1.00 0.00 C ATOM 380 CD1 LEU A 92 4.972 6.259 -14.866 1.00 0.00 C ATOM 381 CD2 LEU A 92 6.472 8.235 -14.548 1.00 0.00 C ATOM 0 H LEU A 92 5.452 9.258 -17.058 1.00 0.00 H new ATOM 0 HA LEU A 92 8.068 8.437 -16.610 1.00 0.00 H new ATOM 0 HB2 LEU A 92 5.858 6.538 -17.494 1.00 0.00 H new ATOM 0 HB3 LEU A 92 7.168 6.210 -16.377 1.00 0.00 H new ATOM 0 HG LEU A 92 4.831 8.126 -15.937 1.00 0.00 H new ATOM 0 HD11 LEU A 92 4.351 6.600 -14.037 1.00 0.00 H new ATOM 0 HD12 LEU A 92 4.355 5.715 -15.582 1.00 0.00 H new ATOM 0 HD13 LEU A 92 5.754 5.601 -14.487 1.00 0.00 H new ATOM 0 HD21 LEU A 92 5.848 8.576 -13.722 1.00 0.00 H new ATOM 0 HD22 LEU A 92 7.255 7.581 -14.165 1.00 0.00 H new ATOM 0 HD23 LEU A 92 6.926 9.096 -15.039 1.00 0.00 H new ATOM 393 N PHE A 93 7.294 8.215 -19.724 1.00 0.00 N ATOM 394 CA PHE A 93 7.812 7.889 -21.089 1.00 0.00 C ATOM 395 C PHE A 93 8.353 9.179 -21.721 1.00 0.00 C ATOM 396 O PHE A 93 7.618 9.903 -22.364 1.00 0.00 O ATOM 397 CB PHE A 93 6.663 7.355 -21.947 1.00 0.00 C ATOM 398 CG PHE A 93 6.225 6.008 -21.418 1.00 0.00 C ATOM 399 CD1 PHE A 93 7.060 4.894 -21.567 1.00 0.00 C ATOM 400 CD2 PHE A 93 4.988 5.873 -20.776 1.00 0.00 C ATOM 401 CE1 PHE A 93 6.658 3.646 -21.073 1.00 0.00 C ATOM 402 CE2 PHE A 93 4.585 4.627 -20.283 1.00 0.00 C ATOM 403 CZ PHE A 93 5.421 3.513 -20.432 1.00 0.00 C ATOM 0 H PHE A 93 6.468 8.814 -19.715 1.00 0.00 H new ATOM 0 HA PHE A 93 8.600 7.138 -21.026 1.00 0.00 H new ATOM 0 HB2 PHE A 93 5.827 8.054 -21.930 1.00 0.00 H new ATOM 0 HB3 PHE A 93 6.982 7.264 -22.985 1.00 0.00 H new ATOM 0 HD1 PHE A 93 8.014 4.997 -22.063 1.00 0.00 H new ATOM 0 HD2 PHE A 93 4.344 6.732 -20.661 1.00 0.00 H new ATOM 0 HE1 PHE A 93 7.303 2.787 -21.187 1.00 0.00 H new ATOM 0 HE2 PHE A 93 3.631 4.524 -19.788 1.00 0.00 H new ATOM 0 HZ PHE A 93 5.111 2.551 -20.052 1.00 0.00 H new ATOM 413 N PRO A 94 9.616 9.488 -21.533 1.00 0.00 N ATOM 414 CA PRO A 94 10.217 10.733 -22.091 1.00 0.00 C ATOM 415 C PRO A 94 9.739 11.026 -23.516 1.00 0.00 C ATOM 416 O PRO A 94 9.790 12.147 -23.978 1.00 0.00 O ATOM 417 CB PRO A 94 11.717 10.440 -22.055 1.00 0.00 C ATOM 418 CG PRO A 94 11.890 9.557 -20.861 1.00 0.00 C ATOM 419 CD PRO A 94 10.618 8.700 -20.783 1.00 0.00 C ATOM 0 HA PRO A 94 9.934 11.621 -21.525 1.00 0.00 H new ATOM 0 HB2 PRO A 94 12.048 9.945 -22.968 1.00 0.00 H new ATOM 0 HB3 PRO A 94 12.300 11.356 -21.960 1.00 0.00 H new ATOM 0 HG2 PRO A 94 12.777 8.931 -20.963 1.00 0.00 H new ATOM 0 HG3 PRO A 94 12.019 10.148 -19.954 1.00 0.00 H new ATOM 0 HD2 PRO A 94 10.770 7.717 -21.229 1.00 0.00 H new ATOM 0 HD3 PRO A 94 10.308 8.537 -19.751 1.00 0.00 H new ATOM 427 N GLY A 95 9.267 10.029 -24.211 1.00 0.00 N ATOM 428 CA GLY A 95 8.780 10.261 -25.599 1.00 0.00 C ATOM 429 C GLY A 95 7.653 11.295 -25.572 1.00 0.00 C ATOM 430 O GLY A 95 7.208 11.769 -26.599 1.00 0.00 O ATOM 0 H GLY A 95 9.198 9.067 -23.879 1.00 0.00 H new ATOM 0 HA2 GLY A 95 9.597 10.612 -26.229 1.00 0.00 H new ATOM 0 HA3 GLY A 95 8.422 9.327 -26.032 1.00 0.00 H new ATOM 434 N TRP A 96 7.184 11.649 -24.405 1.00 0.00 N ATOM 435 CA TRP A 96 6.084 12.650 -24.311 1.00 0.00 C ATOM 436 C TRP A 96 6.664 14.064 -24.445 1.00 0.00 C ATOM 437 O TRP A 96 5.938 15.033 -24.553 1.00 0.00 O ATOM 438 CB TRP A 96 5.382 12.509 -22.946 1.00 0.00 C ATOM 439 CG TRP A 96 4.285 11.492 -23.025 1.00 0.00 C ATOM 440 CD1 TRP A 96 4.449 10.183 -23.332 1.00 0.00 C ATOM 441 CD2 TRP A 96 2.859 11.683 -22.799 1.00 0.00 C ATOM 442 NE1 TRP A 96 3.211 9.562 -23.306 1.00 0.00 N ATOM 443 CE2 TRP A 96 2.201 10.446 -22.985 1.00 0.00 C ATOM 444 CE3 TRP A 96 2.081 12.802 -22.454 1.00 0.00 C ATOM 445 CZ2 TRP A 96 0.821 10.321 -22.836 1.00 0.00 C ATOM 446 CZ3 TRP A 96 0.690 12.682 -22.303 1.00 0.00 C ATOM 447 CH2 TRP A 96 0.060 11.444 -22.495 1.00 0.00 C ATOM 0 H TRP A 96 7.517 11.287 -23.511 1.00 0.00 H new ATOM 0 HA TRP A 96 5.365 12.477 -25.111 1.00 0.00 H new ATOM 0 HB2 TRP A 96 6.106 12.214 -22.186 1.00 0.00 H new ATOM 0 HB3 TRP A 96 4.973 13.472 -22.639 1.00 0.00 H new ATOM 0 HD1 TRP A 96 5.389 9.703 -23.559 1.00 0.00 H new ATOM 0 HE1 TRP A 96 3.064 8.572 -23.500 1.00 0.00 H new ATOM 0 HE3 TRP A 96 2.556 13.760 -22.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 0.343 9.364 -22.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 0.102 13.548 -22.037 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -1.010 11.358 -22.380 1.00 0.00 H new ATOM 458 N LYS A 97 7.960 14.194 -24.420 1.00 0.00 N ATOM 459 CA LYS A 97 8.571 15.546 -24.529 1.00 0.00 C ATOM 460 C LYS A 97 8.301 16.140 -25.908 1.00 0.00 C ATOM 461 O LYS A 97 8.437 17.329 -26.116 1.00 0.00 O ATOM 462 CB LYS A 97 10.083 15.441 -24.310 1.00 0.00 C ATOM 463 CG LYS A 97 10.745 14.696 -25.481 1.00 0.00 C ATOM 464 CD LYS A 97 12.227 14.419 -25.161 1.00 0.00 C ATOM 465 CE LYS A 97 12.366 13.110 -24.375 1.00 0.00 C ATOM 466 NZ LYS A 97 13.809 12.831 -24.136 1.00 0.00 N ATOM 0 H LYS A 97 8.622 13.423 -24.329 1.00 0.00 H new ATOM 0 HA LYS A 97 8.131 16.194 -23.771 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.513 16.438 -24.216 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.286 14.917 -23.376 1.00 0.00 H new ATOM 0 HG2 LYS A 97 10.223 13.757 -25.667 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.666 15.290 -26.391 1.00 0.00 H new ATOM 0 HD2 LYS A 97 12.801 14.358 -26.086 1.00 0.00 H new ATOM 0 HD3 LYS A 97 12.642 15.244 -24.582 1.00 0.00 H new ATOM 0 HE2 LYS A 97 11.836 13.184 -23.425 1.00 0.00 H new ATOM 0 HE3 LYS A 97 11.912 12.289 -24.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 13.907 11.943 -23.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 14.301 12.743 -25.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 14.228 13.611 -23.590 1.00 0.00 H new ATOM 480 N ALA A 98 7.933 15.317 -26.853 1.00 0.00 N ATOM 481 CA ALA A 98 7.665 15.804 -28.233 1.00 0.00 C ATOM 482 C ALA A 98 6.192 15.608 -28.554 1.00 0.00 C ATOM 483 O ALA A 98 5.647 16.236 -29.439 1.00 0.00 O ATOM 484 CB ALA A 98 8.503 14.991 -29.219 1.00 0.00 C ATOM 0 H ALA A 98 7.805 14.313 -26.723 1.00 0.00 H new ATOM 0 HA ALA A 98 7.922 16.861 -28.309 1.00 0.00 H new ATOM 0 HB1 ALA A 98 8.313 15.341 -30.233 1.00 0.00 H new ATOM 0 HB2 ALA A 98 9.561 15.113 -28.985 1.00 0.00 H new ATOM 0 HB3 ALA A 98 8.234 13.937 -29.143 1.00 0.00 H new ATOM 490 N TRP A 99 5.544 14.724 -27.855 1.00 0.00 N ATOM 491 CA TRP A 99 4.113 14.476 -28.139 1.00 0.00 C ATOM 492 C TRP A 99 3.284 15.658 -27.636 1.00 0.00 C ATOM 493 O TRP A 99 2.081 15.697 -27.794 1.00 0.00 O ATOM 494 CB TRP A 99 3.649 13.194 -27.443 1.00 0.00 C ATOM 495 CG TRP A 99 4.561 12.046 -27.779 1.00 0.00 C ATOM 496 CD1 TRP A 99 5.594 12.078 -28.663 1.00 0.00 C ATOM 497 CD2 TRP A 99 4.526 10.688 -27.250 1.00 0.00 C ATOM 498 NE1 TRP A 99 6.192 10.832 -28.695 1.00 0.00 N ATOM 499 CE2 TRP A 99 5.571 9.943 -27.846 1.00 0.00 C ATOM 500 CE3 TRP A 99 3.699 10.038 -26.317 1.00 0.00 C ATOM 501 CZ2 TRP A 99 5.787 8.604 -27.531 1.00 0.00 C ATOM 502 CZ3 TRP A 99 3.914 8.686 -25.997 1.00 0.00 C ATOM 503 CH2 TRP A 99 4.956 7.971 -26.603 1.00 0.00 C ATOM 0 H TRP A 99 5.944 14.165 -27.102 1.00 0.00 H new ATOM 0 HA TRP A 99 3.979 14.362 -29.215 1.00 0.00 H new ATOM 0 HB2 TRP A 99 3.631 13.346 -26.364 1.00 0.00 H new ATOM 0 HB3 TRP A 99 2.630 12.957 -27.749 1.00 0.00 H new ATOM 0 HD1 TRP A 99 5.897 12.936 -29.245 1.00 0.00 H new ATOM 0 HE1 TRP A 99 6.996 10.599 -29.277 1.00 0.00 H new ATOM 0 HE3 TRP A 99 2.894 10.580 -25.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 6.592 8.058 -28.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 3.272 8.195 -25.280 1.00 0.00 H new ATOM 0 HH2 TRP A 99 5.116 6.933 -26.353 1.00 0.00 H new ATOM 514 N VAL A 100 3.920 16.623 -27.029 1.00 0.00 N ATOM 515 CA VAL A 100 3.175 17.801 -26.515 1.00 0.00 C ATOM 516 C VAL A 100 2.226 18.324 -27.598 1.00 0.00 C ATOM 517 O VAL A 100 2.446 18.004 -28.754 1.00 0.00 O ATOM 518 CB VAL A 100 4.171 18.897 -26.139 1.00 0.00 C ATOM 519 CG1 VAL A 100 5.041 18.425 -24.971 1.00 0.00 C ATOM 520 CG2 VAL A 100 5.062 19.212 -27.344 1.00 0.00 C ATOM 521 OXT VAL A 100 1.296 19.032 -27.250 1.00 0.00 O ATOM 0 H VAL A 100 4.927 16.644 -26.868 1.00 0.00 H new ATOM 0 HA VAL A 100 2.595 17.512 -25.638 1.00 0.00 H new ATOM 0 HB VAL A 100 3.626 19.794 -25.844 1.00 0.00 H new ATOM 0 HG11 VAL A 100 5.750 19.209 -24.705 1.00 0.00 H new ATOM 0 HG12 VAL A 100 4.408 18.203 -24.112 1.00 0.00 H new ATOM 0 HG13 VAL A 100 5.585 17.527 -25.263 1.00 0.00 H new ATOM 0 HG21 VAL A 100 5.773 19.994 -27.076 1.00 0.00 H new ATOM 0 HG22 VAL A 100 5.605 18.314 -27.640 1.00 0.00 H new ATOM 0 HG23 VAL A 100 4.444 19.553 -28.175 1.00 0.00 H new TER 531 VAL A 100