USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 273 hydrogens (15 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 NoAdj-H: A 37 AAR HA : A 37 AAR CA : A 37 AAR N :(H bumps) USER MOD NoAdj-H: A 37 AAR H2 : A 37 AAR N : A 36 SER C :(H bumps) USER MOD NoAdj-H: A 37 AAR H : A 37 AAR N : A 36 SER C :(H bumps) USER MOD Set 1.1: A 16 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-0.4) USER MOD Set 1.2: A 17 MET CE :methyl -177:sc= 0 (180deg=-0.00825) USER MOD Single : A 1 MET CE :methyl -179:sc= -1.27 (180deg=-1.27) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -132:sc= 0 (180deg=-1.54) USER MOD Single : A 7 SER OG : rot -156:sc= 0.0287 USER MOD Single : A 10 SER OG : rot 42:sc= 0.395 USER MOD Single : A 11 SER OG : rot 92:sc= 0.29 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0789 X(o=-0.079,f=-0.012) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.23 K(o=-1.2,f=-1.9) USER MOD Single : A 35 HIS : no HD1:sc= -2.84 X(o=-2.8,f=-3.3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.097 7.964 8.776 1.00 0.00 N ATOM 2 CA MET A 1 9.789 7.903 7.317 1.00 0.00 C ATOM 3 C MET A 1 10.016 6.476 6.802 1.00 0.00 C ATOM 4 O MET A 1 11.094 5.922 6.937 1.00 0.00 O ATOM 5 CB MET A 1 10.701 8.875 6.558 1.00 0.00 C ATOM 6 CG MET A 1 10.097 9.184 5.186 1.00 0.00 C ATOM 7 SD MET A 1 8.794 10.426 5.367 1.00 0.00 S ATOM 8 CE MET A 1 9.820 11.883 5.053 1.00 0.00 C ATOM 0 H1 MET A 1 9.943 8.932 9.123 1.00 0.00 H new ATOM 0 H2 MET A 1 9.474 7.308 9.290 1.00 0.00 H new ATOM 0 H3 MET A 1 11.089 7.694 8.933 1.00 0.00 H new ATOM 0 HA MET A 1 8.748 8.183 7.156 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.822 9.796 7.128 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.694 8.440 6.440 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.870 9.549 4.510 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.689 8.275 4.743 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.209 12.782 5.134 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.626 11.925 5.785 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.243 11.821 4.050 1.00 0.00 H new ATOM 20 N GLU A 2 9.006 5.882 6.209 1.00 0.00 N ATOM 21 CA GLU A 2 9.147 4.492 5.678 1.00 0.00 C ATOM 22 C GLU A 2 9.211 4.532 4.146 1.00 0.00 C ATOM 23 O GLU A 2 8.426 5.206 3.500 1.00 0.00 O ATOM 24 CB GLU A 2 7.946 3.650 6.122 1.00 0.00 C ATOM 25 CG GLU A 2 8.408 2.230 6.469 1.00 0.00 C ATOM 26 CD GLU A 2 8.358 1.347 5.217 1.00 0.00 C ATOM 27 OE1 GLU A 2 7.273 0.919 4.857 1.00 0.00 O ATOM 28 OE2 GLU A 2 9.408 1.110 4.639 1.00 0.00 O ATOM 0 H GLU A 2 8.088 6.304 6.071 1.00 0.00 H new ATOM 0 HA GLU A 2 10.063 4.047 6.066 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.469 4.109 6.988 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.200 3.616 5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 2 9.422 2.255 6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.770 1.810 7.247 1.00 0.00 H new ATOM 35 N VAL A 3 10.142 3.811 3.566 1.00 0.00 N ATOM 36 CA VAL A 3 10.275 3.792 2.073 1.00 0.00 C ATOM 37 C VAL A 3 9.117 2.996 1.449 1.00 0.00 C ATOM 38 O VAL A 3 8.376 2.314 2.138 1.00 0.00 O ATOM 39 CB VAL A 3 11.613 3.147 1.676 1.00 0.00 C ATOM 40 CG1 VAL A 3 12.771 3.990 2.218 1.00 0.00 C ATOM 41 CG2 VAL A 3 11.704 1.729 2.253 1.00 0.00 C ATOM 0 H VAL A 3 10.818 3.233 4.064 1.00 0.00 H new ATOM 0 HA VAL A 3 10.244 4.817 1.705 1.00 0.00 H new ATOM 0 HB VAL A 3 11.673 3.097 0.589 1.00 0.00 H new ATOM 0 HG11 VAL A 3 13.718 3.531 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 3 12.716 4.995 1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 3 12.704 4.044 3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 3 12.655 1.280 1.967 1.00 0.00 H new ATOM 0 HG22 VAL A 3 11.636 1.773 3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.885 1.124 1.863 1.00 0.00 H new ATOM 51 N ALA A 4 8.962 3.081 0.148 1.00 0.00 N ATOM 52 CA ALA A 4 7.859 2.339 -0.540 1.00 0.00 C ATOM 53 C ALA A 4 8.063 0.829 -0.365 1.00 0.00 C ATOM 54 O ALA A 4 9.035 0.265 -0.836 1.00 0.00 O ATOM 55 CB ALA A 4 7.864 2.681 -2.034 1.00 0.00 C ATOM 0 H ALA A 4 9.556 3.636 -0.469 1.00 0.00 H new ATOM 0 HA ALA A 4 6.904 2.629 -0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.060 2.140 -2.534 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.714 3.753 -2.162 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.821 2.393 -2.470 1.00 0.00 H new ATOM 61 N MET A 5 7.146 0.173 0.309 1.00 0.00 N ATOM 62 CA MET A 5 7.270 -1.300 0.520 1.00 0.00 C ATOM 63 C MET A 5 6.445 -2.037 -0.544 1.00 0.00 C ATOM 64 O MET A 5 5.297 -2.389 -0.326 1.00 0.00 O ATOM 65 CB MET A 5 6.766 -1.662 1.924 1.00 0.00 C ATOM 66 CG MET A 5 7.944 -1.686 2.900 1.00 0.00 C ATOM 67 SD MET A 5 7.427 -2.461 4.451 1.00 0.00 S ATOM 68 CE MET A 5 8.936 -2.124 5.391 1.00 0.00 C ATOM 0 H MET A 5 6.316 0.599 0.722 1.00 0.00 H new ATOM 0 HA MET A 5 8.315 -1.598 0.432 1.00 0.00 H new ATOM 0 HB2 MET A 5 6.022 -0.936 2.253 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.275 -2.635 1.906 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.778 -2.237 2.466 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.295 -0.671 3.088 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.262 -3.034 5.894 1.00 0.00 H new ATOM 0 HE2 MET A 5 9.719 -1.784 4.713 1.00 0.00 H new ATOM 0 HE3 MET A 5 8.737 -1.350 6.133 1.00 0.00 H new ATOM 78 N VAL A 6 7.026 -2.262 -1.701 1.00 0.00 N ATOM 79 CA VAL A 6 6.292 -2.973 -2.801 1.00 0.00 C ATOM 80 C VAL A 6 5.925 -4.394 -2.355 1.00 0.00 C ATOM 81 O VAL A 6 6.672 -5.044 -1.642 1.00 0.00 O ATOM 82 CB VAL A 6 7.169 -3.048 -4.062 1.00 0.00 C ATOM 83 CG1 VAL A 6 7.449 -1.637 -4.585 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.497 -3.744 -3.738 1.00 0.00 C ATOM 0 H VAL A 6 7.980 -1.983 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 6 5.382 -2.416 -3.027 1.00 0.00 H new ATOM 0 HB VAL A 6 6.640 -3.620 -4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.071 -1.697 -5.478 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.507 -1.146 -4.831 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.969 -1.062 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.111 -3.792 -4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.024 -3.181 -2.968 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.300 -4.754 -3.378 1.00 0.00 H new ATOM 94 N SER A 7 4.782 -4.881 -2.777 1.00 0.00 N ATOM 95 CA SER A 7 4.357 -6.261 -2.390 1.00 0.00 C ATOM 96 C SER A 7 5.031 -7.281 -3.316 1.00 0.00 C ATOM 97 O SER A 7 5.003 -7.145 -4.527 1.00 0.00 O ATOM 98 CB SER A 7 2.834 -6.386 -2.503 1.00 0.00 C ATOM 99 OG SER A 7 2.416 -6.007 -3.809 1.00 0.00 O ATOM 0 H SER A 7 4.125 -4.380 -3.374 1.00 0.00 H new ATOM 0 HA SER A 7 4.654 -6.455 -1.359 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.528 -7.411 -2.296 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.351 -5.753 -1.758 1.00 0.00 H new ATOM 0 HG SER A 7 1.480 -5.719 -3.782 1.00 0.00 H new ATOM 105 N ALA A 8 5.638 -8.298 -2.749 1.00 0.00 N ATOM 106 CA ALA A 8 6.323 -9.335 -3.584 1.00 0.00 C ATOM 107 C ALA A 8 6.457 -10.634 -2.779 1.00 0.00 C ATOM 108 O ALA A 8 7.504 -11.261 -2.751 1.00 0.00 O ATOM 109 CB ALA A 8 7.708 -8.824 -3.982 1.00 0.00 C ATOM 0 H ALA A 8 5.688 -8.454 -1.742 1.00 0.00 H new ATOM 0 HA ALA A 8 5.738 -9.532 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.212 -9.575 -4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.605 -7.902 -4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.296 -8.630 -3.085 1.00 0.00 H new ATOM 115 N GLU A 9 5.399 -11.036 -2.126 1.00 0.00 N ATOM 116 CA GLU A 9 5.434 -12.288 -1.315 1.00 0.00 C ATOM 117 C GLU A 9 4.284 -13.210 -1.742 1.00 0.00 C ATOM 118 O GLU A 9 3.173 -13.100 -1.256 1.00 0.00 O ATOM 119 CB GLU A 9 5.296 -11.933 0.171 1.00 0.00 C ATOM 120 CG GLU A 9 6.222 -12.827 0.999 1.00 0.00 C ATOM 121 CD GLU A 9 5.581 -14.208 1.184 1.00 0.00 C ATOM 122 OE1 GLU A 9 5.794 -15.061 0.335 1.00 0.00 O ATOM 123 OE2 GLU A 9 4.887 -14.392 2.172 1.00 0.00 O ATOM 0 H GLU A 9 4.504 -10.546 -2.120 1.00 0.00 H new ATOM 0 HA GLU A 9 6.381 -12.803 -1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.548 -10.885 0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.263 -12.065 0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.187 -12.927 0.501 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.411 -12.370 1.971 1.00 0.00 H new ATOM 130 N SER A 10 4.550 -14.119 -2.649 1.00 0.00 N ATOM 131 CA SER A 10 3.483 -15.057 -3.119 1.00 0.00 C ATOM 132 C SER A 10 3.405 -16.259 -2.168 1.00 0.00 C ATOM 133 O SER A 10 4.225 -17.160 -2.217 1.00 0.00 O ATOM 134 CB SER A 10 3.799 -15.533 -4.544 1.00 0.00 C ATOM 135 OG SER A 10 5.144 -15.996 -4.611 1.00 0.00 O ATOM 0 H SER A 10 5.463 -14.252 -3.085 1.00 0.00 H new ATOM 0 HA SER A 10 2.523 -14.541 -3.125 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.115 -16.332 -4.830 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.650 -14.717 -5.251 1.00 0.00 H new ATOM 0 HG SER A 10 5.346 -16.531 -3.815 1.00 0.00 H new ATOM 141 N SER A 11 2.421 -16.271 -1.298 1.00 0.00 N ATOM 142 CA SER A 11 2.274 -17.405 -0.332 1.00 0.00 C ATOM 143 C SER A 11 0.808 -17.871 -0.265 1.00 0.00 C ATOM 144 O SER A 11 0.460 -18.719 0.538 1.00 0.00 O ATOM 145 CB SER A 11 2.726 -16.942 1.054 1.00 0.00 C ATOM 146 OG SER A 11 4.048 -17.403 1.299 1.00 0.00 O ATOM 0 H SER A 11 1.712 -15.542 -1.216 1.00 0.00 H new ATOM 0 HA SER A 11 2.889 -18.240 -0.667 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.691 -15.854 1.115 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.048 -17.326 1.817 1.00 0.00 H new ATOM 0 HG SER A 11 4.690 -16.718 1.019 1.00 0.00 H new ATOM 152 N GLY A 12 -0.050 -17.326 -1.099 1.00 0.00 N ATOM 153 CA GLY A 12 -1.489 -17.733 -1.087 1.00 0.00 C ATOM 154 C GLY A 12 -2.333 -16.613 -0.471 1.00 0.00 C ATOM 155 O GLY A 12 -3.393 -16.281 -0.969 1.00 0.00 O ATOM 0 H GLY A 12 0.189 -16.614 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.827 -17.941 -2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.613 -18.652 -0.515 1.00 0.00 H new ATOM 159 N CYS A 13 -1.864 -16.030 0.609 1.00 0.00 N ATOM 160 CA CYS A 13 -2.623 -14.927 1.273 1.00 0.00 C ATOM 161 C CYS A 13 -1.659 -13.792 1.655 1.00 0.00 C ATOM 162 O CYS A 13 -1.883 -13.065 2.607 1.00 0.00 O ATOM 163 CB CYS A 13 -3.299 -15.473 2.530 1.00 0.00 C ATOM 164 SG CYS A 13 -4.970 -14.790 2.666 1.00 0.00 S ATOM 0 H CYS A 13 -0.982 -16.275 1.059 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.378 -14.538 0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.342 -16.561 2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.715 -15.211 3.412 1.00 0.00 H new ATOM 0 HG CYS A 13 -5.544 -15.257 3.735 1.00 0.00 H new ATOM 170 N ASN A 14 -0.588 -13.644 0.916 1.00 0.00 N ATOM 171 CA ASN A 14 0.408 -12.568 1.216 1.00 0.00 C ATOM 172 C ASN A 14 0.473 -11.573 0.051 1.00 0.00 C ATOM 173 O ASN A 14 0.478 -10.373 0.256 1.00 0.00 O ATOM 174 CB ASN A 14 1.786 -13.199 1.433 1.00 0.00 C ATOM 175 CG ASN A 14 1.875 -13.765 2.852 1.00 0.00 C ATOM 176 OD1 ASN A 14 2.487 -13.172 3.718 1.00 0.00 O ATOM 177 ND2 ASN A 14 1.285 -14.897 3.131 1.00 0.00 N ATOM 0 H ASN A 14 -0.359 -14.227 0.111 1.00 0.00 H new ATOM 0 HA ASN A 14 0.103 -12.037 2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.953 -13.992 0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.566 -12.454 1.278 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.339 -15.281 4.074 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.771 -15.396 2.405 1.00 0.00 H new ATOM 184 N SER A 15 0.523 -12.063 -1.167 1.00 0.00 N ATOM 185 CA SER A 15 0.590 -11.152 -2.354 1.00 0.00 C ATOM 186 C SER A 15 -0.820 -10.910 -2.921 1.00 0.00 C ATOM 187 O SER A 15 -0.986 -10.636 -4.097 1.00 0.00 O ATOM 188 CB SER A 15 1.474 -11.790 -3.428 1.00 0.00 C ATOM 189 OG SER A 15 2.701 -11.077 -3.512 1.00 0.00 O ATOM 0 H SER A 15 0.520 -13.058 -1.389 1.00 0.00 H new ATOM 0 HA SER A 15 1.013 -10.195 -2.048 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.664 -12.836 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.964 -11.774 -4.391 1.00 0.00 H new ATOM 0 HG SER A 15 3.270 -11.485 -4.198 1.00 0.00 H new ATOM 195 N HIS A 16 -1.832 -11.001 -2.087 1.00 0.00 N ATOM 196 CA HIS A 16 -3.241 -10.767 -2.558 1.00 0.00 C ATOM 197 C HIS A 16 -3.354 -9.385 -3.223 1.00 0.00 C ATOM 198 O HIS A 16 -4.161 -9.183 -4.113 1.00 0.00 O ATOM 199 CB HIS A 16 -4.232 -10.843 -1.380 1.00 0.00 C ATOM 200 CG HIS A 16 -3.604 -10.346 -0.098 1.00 0.00 C ATOM 201 ND1 HIS A 16 -3.637 -11.089 1.072 1.00 0.00 N ATOM 202 CD2 HIS A 16 -2.933 -9.188 0.216 1.00 0.00 C ATOM 203 CE1 HIS A 16 -3.005 -10.379 2.023 1.00 0.00 C ATOM 204 NE2 HIS A 16 -2.556 -9.212 1.555 1.00 0.00 N ATOM 0 H HIS A 16 -1.744 -11.228 -1.097 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.488 -11.544 -3.281 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.117 -10.248 -1.608 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.565 -11.873 -1.249 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.729 -8.381 -0.473 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.876 -10.712 3.042 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.046 -8.493 2.068 1.00 0.00 H new ATOM 212 N MET A 17 -2.550 -8.441 -2.796 1.00 0.00 N ATOM 213 CA MET A 17 -2.591 -7.073 -3.386 1.00 0.00 C ATOM 214 C MET A 17 -1.722 -7.028 -4.652 1.00 0.00 C ATOM 215 O MET A 17 -0.792 -7.803 -4.797 1.00 0.00 O ATOM 216 CB MET A 17 -2.056 -6.065 -2.363 1.00 0.00 C ATOM 217 CG MET A 17 -3.222 -5.474 -1.567 1.00 0.00 C ATOM 218 SD MET A 17 -2.576 -4.478 -0.199 1.00 0.00 S ATOM 219 CE MET A 17 -2.384 -5.826 0.994 1.00 0.00 C ATOM 0 H MET A 17 -1.860 -8.565 -2.055 1.00 0.00 H new ATOM 0 HA MET A 17 -3.619 -6.821 -3.647 1.00 0.00 H new ATOM 0 HB2 MET A 17 -1.353 -6.554 -1.689 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.510 -5.271 -2.871 1.00 0.00 H new ATOM 0 HG2 MET A 17 -3.845 -4.859 -2.216 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.855 -6.273 -1.182 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.041 -5.423 1.947 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.342 -6.326 1.136 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.653 -6.543 0.619 1.00 0.00 H new ATOM 229 N PRO A 18 -2.064 -6.109 -5.526 1.00 0.00 N ATOM 230 CA PRO A 18 -1.301 -5.959 -6.790 1.00 0.00 C ATOM 231 C PRO A 18 0.185 -5.715 -6.511 1.00 0.00 C ATOM 232 O PRO A 18 0.556 -4.985 -5.611 1.00 0.00 O ATOM 233 CB PRO A 18 -1.945 -4.757 -7.484 1.00 0.00 C ATOM 234 CG PRO A 18 -2.647 -3.941 -6.381 1.00 0.00 C ATOM 235 CD PRO A 18 -2.827 -4.886 -5.181 1.00 0.00 C ATOM 0 HA PRO A 18 -1.338 -6.857 -7.407 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.193 -4.154 -7.994 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.659 -5.082 -8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.051 -3.072 -6.103 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.611 -3.569 -6.729 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.450 -4.433 -4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.880 -5.114 -5.014 1.00 0.00 H new ATOM 243 N TYR A 19 1.023 -6.346 -7.290 1.00 0.00 N ATOM 244 CA TYR A 19 2.501 -6.210 -7.126 1.00 0.00 C ATOM 245 C TYR A 19 2.914 -4.733 -7.205 1.00 0.00 C ATOM 246 O TYR A 19 2.479 -4.003 -8.079 1.00 0.00 O ATOM 247 CB TYR A 19 3.179 -7.000 -8.245 1.00 0.00 C ATOM 248 CG TYR A 19 4.629 -7.252 -7.898 1.00 0.00 C ATOM 249 CD1 TYR A 19 5.587 -6.253 -8.112 1.00 0.00 C ATOM 250 CD2 TYR A 19 5.014 -8.487 -7.362 1.00 0.00 C ATOM 251 CE1 TYR A 19 6.928 -6.489 -7.791 1.00 0.00 C ATOM 252 CE2 TYR A 19 6.356 -8.723 -7.041 1.00 0.00 C ATOM 253 CZ TYR A 19 7.313 -7.723 -7.256 1.00 0.00 C ATOM 254 OH TYR A 19 8.637 -7.957 -6.940 1.00 0.00 O ATOM 0 H TYR A 19 0.739 -6.964 -8.050 1.00 0.00 H new ATOM 0 HA TYR A 19 2.803 -6.596 -6.152 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.663 -7.948 -8.396 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.112 -6.448 -9.183 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.290 -5.300 -8.525 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.276 -9.257 -7.196 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.666 -5.718 -7.956 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.653 -9.676 -6.628 1.00 0.00 H new ATOM 0 HH TYR A 19 8.732 -8.863 -6.578 1.00 0.00 H new ATOM 264 N GLY A 20 3.752 -4.293 -6.290 1.00 0.00 N ATOM 265 CA GLY A 20 4.204 -2.866 -6.290 1.00 0.00 C ATOM 266 C GLY A 20 3.000 -1.953 -6.054 1.00 0.00 C ATOM 267 O GLY A 20 2.775 -1.008 -6.789 1.00 0.00 O ATOM 0 H GLY A 20 4.142 -4.866 -5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.951 -2.710 -5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.678 -2.623 -7.241 1.00 0.00 H new ATOM 271 N TYR A 21 2.225 -2.238 -5.037 1.00 0.00 N ATOM 272 CA TYR A 21 1.022 -1.405 -4.740 1.00 0.00 C ATOM 273 C TYR A 21 1.143 -0.808 -3.352 1.00 0.00 C ATOM 274 O TYR A 21 1.075 0.395 -3.173 1.00 0.00 O ATOM 275 CB TYR A 21 -0.230 -2.280 -4.810 1.00 0.00 C ATOM 276 CG TYR A 21 -1.380 -1.571 -4.138 1.00 0.00 C ATOM 277 CD1 TYR A 21 -1.927 -0.421 -4.714 1.00 0.00 C ATOM 278 CD2 TYR A 21 -1.882 -2.057 -2.927 1.00 0.00 C ATOM 279 CE1 TYR A 21 -2.981 0.243 -4.080 1.00 0.00 C ATOM 280 CE2 TYR A 21 -2.934 -1.394 -2.291 1.00 0.00 C ATOM 281 CZ TYR A 21 -3.485 -0.243 -2.867 1.00 0.00 C ATOM 282 OH TYR A 21 -4.524 0.415 -2.238 1.00 0.00 O ATOM 0 H TYR A 21 2.376 -3.017 -4.397 1.00 0.00 H new ATOM 0 HA TYR A 21 0.949 -0.601 -5.473 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.479 -2.494 -5.849 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.045 -3.237 -4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.536 -0.046 -5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.456 -2.945 -2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.406 1.130 -4.525 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.322 -1.769 -1.356 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.754 -0.054 -1.409 1.00 0.00 H new ATOM 292 N ALA A 22 1.318 -1.645 -2.378 1.00 0.00 N ATOM 293 CA ALA A 22 1.454 -1.167 -0.978 1.00 0.00 C ATOM 294 C ALA A 22 2.624 -0.175 -0.879 1.00 0.00 C ATOM 295 O ALA A 22 2.700 0.611 0.049 1.00 0.00 O ATOM 296 CB ALA A 22 1.701 -2.369 -0.082 1.00 0.00 C ATOM 0 H ALA A 22 1.374 -2.657 -2.492 1.00 0.00 H new ATOM 0 HA ALA A 22 0.544 -0.656 -0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.804 -2.038 0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.861 -3.060 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.616 -2.873 -0.394 1.00 0.00 H new ATOM 302 N ALA A 23 3.516 -0.185 -1.850 1.00 0.00 N ATOM 303 CA ALA A 23 4.658 0.776 -1.843 1.00 0.00 C ATOM 304 C ALA A 23 4.132 2.158 -2.233 1.00 0.00 C ATOM 305 O ALA A 23 4.583 3.169 -1.730 1.00 0.00 O ATOM 306 CB ALA A 23 5.717 0.329 -2.853 1.00 0.00 C ATOM 0 H ALA A 23 3.496 -0.822 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 23 5.108 0.811 -0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.549 1.034 -2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.079 -0.663 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.278 0.298 -3.850 1.00 0.00 H new ATOM 312 N GLN A 24 3.169 2.193 -3.123 1.00 0.00 N ATOM 313 CA GLN A 24 2.569 3.488 -3.567 1.00 0.00 C ATOM 314 C GLN A 24 1.914 4.186 -2.363 1.00 0.00 C ATOM 315 O GLN A 24 1.970 5.394 -2.236 1.00 0.00 O ATOM 316 CB GLN A 24 1.535 3.204 -4.681 1.00 0.00 C ATOM 317 CG GLN A 24 0.087 3.329 -4.172 1.00 0.00 C ATOM 318 CD GLN A 24 -0.372 4.792 -4.249 1.00 0.00 C ATOM 319 OE1 GLN A 24 -0.217 5.440 -5.266 1.00 0.00 O ATOM 320 NE2 GLN A 24 -0.940 5.341 -3.209 1.00 0.00 N ATOM 0 H GLN A 24 2.769 1.366 -3.566 1.00 0.00 H new ATOM 0 HA GLN A 24 3.338 4.150 -3.966 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.690 3.900 -5.505 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.695 2.201 -5.076 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.573 2.700 -4.770 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.022 2.972 -3.144 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.071 4.800 -2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.252 6.311 -3.251 1.00 0.00 H new ATOM 329 N ALA A 25 1.299 3.425 -1.485 1.00 0.00 N ATOM 330 CA ALA A 25 0.634 4.018 -0.283 1.00 0.00 C ATOM 331 C ALA A 25 1.685 4.509 0.717 1.00 0.00 C ATOM 332 O ALA A 25 1.503 5.521 1.368 1.00 0.00 O ATOM 333 CB ALA A 25 -0.244 2.957 0.385 1.00 0.00 C ATOM 0 H ALA A 25 1.230 2.410 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 25 0.022 4.863 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.730 3.386 1.261 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.002 2.616 -0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.374 2.113 0.690 1.00 0.00 H new ATOM 339 N ARG A 26 2.789 3.806 0.835 1.00 0.00 N ATOM 340 CA ARG A 26 3.860 4.237 1.784 1.00 0.00 C ATOM 341 C ARG A 26 4.636 5.396 1.157 1.00 0.00 C ATOM 342 O ARG A 26 5.097 6.290 1.842 1.00 0.00 O ATOM 343 CB ARG A 26 4.808 3.065 2.061 1.00 0.00 C ATOM 344 CG ARG A 26 5.650 3.365 3.304 1.00 0.00 C ATOM 345 CD ARG A 26 4.779 3.257 4.561 1.00 0.00 C ATOM 346 NE ARG A 26 4.288 4.612 4.951 1.00 0.00 N ATOM 347 CZ ARG A 26 5.108 5.480 5.482 1.00 0.00 C ATOM 348 NH1 ARG A 26 5.386 5.422 6.759 1.00 0.00 N ATOM 349 NH2 ARG A 26 5.646 6.409 4.736 1.00 0.00 N ATOM 0 H ARG A 26 2.992 2.953 0.314 1.00 0.00 H new ATOM 0 HA ARG A 26 3.414 4.558 2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.236 2.149 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.457 2.899 1.201 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.484 2.666 3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.078 4.365 3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.935 2.594 4.374 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.354 2.819 5.377 1.00 0.00 H new ATOM 0 HE ARG A 26 3.310 4.861 4.803 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.963 4.699 7.341 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.026 6.100 7.173 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.426 6.456 3.741 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.286 7.087 5.149 1.00 0.00 H new ATOM 363 N ALA A 27 4.766 5.386 -0.148 1.00 0.00 N ATOM 364 CA ALA A 27 5.492 6.478 -0.856 1.00 0.00 C ATOM 365 C ALA A 27 4.613 7.734 -0.888 1.00 0.00 C ATOM 366 O ALA A 27 5.104 8.842 -0.799 1.00 0.00 O ATOM 367 CB ALA A 27 5.803 6.025 -2.281 1.00 0.00 C ATOM 0 H ALA A 27 4.394 4.657 -0.757 1.00 0.00 H new ATOM 0 HA ALA A 27 6.422 6.706 -0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.334 6.818 -2.807 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.424 5.130 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.872 5.803 -2.804 1.00 0.00 H new ATOM 373 N ARG A 28 3.314 7.566 -0.997 1.00 0.00 N ATOM 374 CA ARG A 28 2.398 8.749 -1.010 1.00 0.00 C ATOM 375 C ARG A 28 2.352 9.354 0.395 1.00 0.00 C ATOM 376 O ARG A 28 2.229 10.554 0.562 1.00 0.00 O ATOM 377 CB ARG A 28 0.987 8.313 -1.428 1.00 0.00 C ATOM 378 CG ARG A 28 0.586 9.038 -2.717 1.00 0.00 C ATOM 379 CD ARG A 28 0.866 8.139 -3.923 1.00 0.00 C ATOM 380 NE ARG A 28 2.071 8.636 -4.648 1.00 0.00 N ATOM 381 CZ ARG A 28 3.239 8.088 -4.435 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.445 6.838 -4.762 1.00 0.00 N ATOM 383 NH2 ARG A 28 4.200 8.793 -3.896 1.00 0.00 N ATOM 0 H ARG A 28 2.851 6.661 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 28 2.765 9.488 -1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.959 7.234 -1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.275 8.540 -0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.472 9.300 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.143 9.971 -2.809 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.025 7.112 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.005 8.131 -4.591 1.00 0.00 H new ATOM 0 HE ARG A 28 1.984 9.406 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.694 6.291 -5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.356 6.411 -4.596 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.037 9.768 -3.643 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.112 8.368 -3.729 1.00 0.00 H new ATOM 397 N GLU A 29 2.466 8.522 1.404 1.00 0.00 N ATOM 398 CA GLU A 29 2.447 9.017 2.813 1.00 0.00 C ATOM 399 C GLU A 29 3.811 9.632 3.150 1.00 0.00 C ATOM 400 O GLU A 29 3.892 10.665 3.789 1.00 0.00 O ATOM 401 CB GLU A 29 2.160 7.847 3.760 1.00 0.00 C ATOM 402 CG GLU A 29 1.823 8.382 5.157 1.00 0.00 C ATOM 403 CD GLU A 29 2.829 7.834 6.174 1.00 0.00 C ATOM 404 OE1 GLU A 29 3.900 8.409 6.290 1.00 0.00 O ATOM 405 OE2 GLU A 29 2.512 6.850 6.822 1.00 0.00 O ATOM 0 H GLU A 29 2.572 7.512 1.308 1.00 0.00 H new ATOM 0 HA GLU A 29 1.669 9.772 2.928 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.330 7.253 3.378 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.027 7.188 3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.849 9.472 5.156 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.811 8.087 5.436 1.00 0.00 H new ATOM 412 N ARG A 30 4.878 9.005 2.711 1.00 0.00 N ATOM 413 CA ARG A 30 6.249 9.541 2.984 1.00 0.00 C ATOM 414 C ARG A 30 6.477 10.824 2.167 1.00 0.00 C ATOM 415 O ARG A 30 7.268 11.668 2.545 1.00 0.00 O ATOM 416 CB ARG A 30 7.299 8.478 2.614 1.00 0.00 C ATOM 417 CG ARG A 30 7.468 8.396 1.094 1.00 0.00 C ATOM 418 CD ARG A 30 8.777 9.074 0.681 1.00 0.00 C ATOM 419 NE ARG A 30 8.540 9.929 -0.518 1.00 0.00 N ATOM 420 CZ ARG A 30 8.648 9.419 -1.717 1.00 0.00 C ATOM 421 NH1 ARG A 30 9.824 9.309 -2.276 1.00 0.00 N ATOM 422 NH2 ARG A 30 7.578 9.024 -2.357 1.00 0.00 N ATOM 0 H ARG A 30 4.856 8.139 2.172 1.00 0.00 H new ATOM 0 HA ARG A 30 6.344 9.779 4.043 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.254 8.724 3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.995 7.507 3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.471 7.354 0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.626 8.879 0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.160 9.680 1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.534 8.322 0.460 1.00 0.00 H new ATOM 0 HE ARG A 30 8.294 10.912 -0.402 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.657 9.621 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.909 8.911 -3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.660 9.114 -1.921 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.661 8.626 -3.292 1.00 0.00 H new ATOM 436 N GLU A 31 5.784 10.980 1.056 1.00 0.00 N ATOM 437 CA GLU A 31 5.949 12.210 0.220 1.00 0.00 C ATOM 438 C GLU A 31 5.327 13.405 0.950 1.00 0.00 C ATOM 439 O GLU A 31 5.871 14.495 0.942 1.00 0.00 O ATOM 440 CB GLU A 31 5.250 12.012 -1.131 1.00 0.00 C ATOM 441 CG GLU A 31 5.845 12.976 -2.163 1.00 0.00 C ATOM 442 CD GLU A 31 7.130 12.380 -2.748 1.00 0.00 C ATOM 443 OE1 GLU A 31 8.185 12.627 -2.185 1.00 0.00 O ATOM 444 OE2 GLU A 31 7.039 11.689 -3.750 1.00 0.00 O ATOM 0 H GLU A 31 5.111 10.304 0.696 1.00 0.00 H new ATOM 0 HA GLU A 31 7.010 12.397 0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.372 10.982 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.179 12.189 -1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.124 13.162 -2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.059 13.937 -1.696 1.00 0.00 H new ATOM 451 N ARG A 32 4.196 13.201 1.591 1.00 0.00 N ATOM 452 CA ARG A 32 3.531 14.312 2.342 1.00 0.00 C ATOM 453 C ARG A 32 4.435 14.762 3.500 1.00 0.00 C ATOM 454 O ARG A 32 4.382 15.900 3.923 1.00 0.00 O ATOM 455 CB ARG A 32 2.191 13.819 2.899 1.00 0.00 C ATOM 456 CG ARG A 32 1.383 15.007 3.435 1.00 0.00 C ATOM 457 CD ARG A 32 1.417 15.006 4.966 1.00 0.00 C ATOM 458 NE ARG A 32 2.003 16.290 5.456 1.00 0.00 N ATOM 459 CZ ARG A 32 2.515 16.361 6.657 1.00 0.00 C ATOM 460 NH1 ARG A 32 1.737 16.272 7.705 1.00 0.00 N ATOM 461 NH2 ARG A 32 3.803 16.522 6.808 1.00 0.00 N ATOM 0 H ARG A 32 3.705 12.307 1.624 1.00 0.00 H new ATOM 0 HA ARG A 32 3.358 15.153 1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.628 13.307 2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.362 13.095 3.695 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.795 15.941 3.053 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.353 14.946 3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.409 14.880 5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.008 14.164 5.326 1.00 0.00 H new ATOM 0 HE ARG A 32 2.004 17.112 4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.732 16.147 7.585 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.136 16.327 8.642 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.408 16.592 5.990 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.204 16.578 7.744 1.00 0.00 H new ATOM 475 N LEU A 33 5.262 13.876 4.008 1.00 0.00 N ATOM 476 CA LEU A 33 6.180 14.237 5.134 1.00 0.00 C ATOM 477 C LEU A 33 7.518 14.735 4.569 1.00 0.00 C ATOM 478 O LEU A 33 8.182 15.566 5.162 1.00 0.00 O ATOM 479 CB LEU A 33 6.433 12.999 6.004 1.00 0.00 C ATOM 480 CG LEU A 33 5.104 12.326 6.354 1.00 0.00 C ATOM 481 CD1 LEU A 33 5.376 11.008 7.080 1.00 0.00 C ATOM 482 CD2 LEU A 33 4.281 13.248 7.262 1.00 0.00 C ATOM 0 H LEU A 33 5.339 12.911 3.687 1.00 0.00 H new ATOM 0 HA LEU A 33 5.721 15.022 5.734 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.077 12.297 5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 33 6.956 13.286 6.916 1.00 0.00 H new ATOM 0 HG LEU A 33 4.547 12.130 5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.430 10.528 7.330 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.957 10.350 6.434 1.00 0.00 H new ATOM 0 HD13 LEU A 33 5.935 11.205 7.995 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.335 12.766 7.509 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.837 13.447 8.178 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.085 14.187 6.745 1.00 0.00 H new ATOM 494 N ALA A 34 7.915 14.218 3.428 1.00 0.00 N ATOM 495 CA ALA A 34 9.210 14.633 2.798 1.00 0.00 C ATOM 496 C ALA A 34 9.085 16.011 2.140 1.00 0.00 C ATOM 497 O ALA A 34 10.076 16.670 1.877 1.00 0.00 O ATOM 498 CB ALA A 34 9.590 13.613 1.731 1.00 0.00 C ATOM 0 H ALA A 34 7.391 13.519 2.902 1.00 0.00 H new ATOM 0 HA ALA A 34 9.973 14.684 3.575 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.531 13.906 1.266 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.702 12.631 2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.808 13.572 0.972 1.00 0.00 H new ATOM 504 N HIS A 35 7.878 16.435 1.863 1.00 0.00 N ATOM 505 CA HIS A 35 7.639 17.767 1.206 1.00 0.00 C ATOM 506 C HIS A 35 8.494 18.870 1.863 1.00 0.00 C ATOM 507 O HIS A 35 8.860 18.784 3.023 1.00 0.00 O ATOM 508 CB HIS A 35 6.151 18.132 1.327 1.00 0.00 C ATOM 509 CG HIS A 35 5.790 18.368 2.774 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.747 19.200 3.149 1.00 0.00 N ATOM 511 CD2 HIS A 35 6.325 17.888 3.945 1.00 0.00 C ATOM 512 CE1 HIS A 35 4.688 19.195 4.494 1.00 0.00 C ATOM 513 NE2 HIS A 35 5.629 18.413 5.028 1.00 0.00 N ATOM 0 H HIS A 35 7.029 15.908 2.066 1.00 0.00 H new ATOM 0 HA HIS A 35 7.923 17.692 0.156 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.939 19.026 0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.537 17.330 0.917 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.160 17.206 4.014 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.967 19.755 5.071 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.801 18.238 6.018 1.00 0.00 H new ATOM 521 N SER A 36 8.806 19.909 1.122 1.00 0.00 N ATOM 522 CA SER A 36 9.628 21.026 1.686 1.00 0.00 C ATOM 523 C SER A 36 8.756 21.908 2.587 1.00 0.00 C ATOM 524 O SER A 36 9.175 22.322 3.653 1.00 0.00 O ATOM 525 CB SER A 36 10.212 21.868 0.544 1.00 0.00 C ATOM 526 OG SER A 36 9.162 22.321 -0.304 1.00 0.00 O ATOM 0 H SER A 36 8.525 20.030 0.149 1.00 0.00 H new ATOM 0 HA SER A 36 10.444 20.608 2.276 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.758 22.720 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.925 21.276 -0.029 1.00 0.00 H new ATOM 0 HG SER A 36 9.538 22.860 -1.031 1.00 0.00 H new HETATM 532 N AAR A 37 7.549 22.195 2.162 1.00 0.00 N HETATM 533 CA AAR A 37 6.634 23.048 2.980 1.00 0.00 C HETATM 534 CB AAR A 37 7.059 24.517 2.865 1.00 0.00 C HETATM 535 CG AAR A 37 7.327 25.087 4.263 1.00 0.00 C HETATM 536 CD AAR A 37 6.115 25.900 4.730 1.00 0.00 C HETATM 537 NE AAR A 37 5.010 24.976 5.116 1.00 0.00 N HETATM 538 CZ AAR A 37 4.948 24.499 6.332 1.00 0.00 C HETATM 539 NH1 AAR A 37 4.398 25.206 7.284 1.00 0.00 N HETATM 540 NH2 AAR A 37 5.437 23.314 6.594 1.00 0.00 N HETATM 541 C AAR A 37 5.195 22.884 2.474 1.00 0.00 C HETATM 542 O AAR A 37 4.870 23.284 1.372 1.00 0.00 O HETATM 543 NT AAR A 37 4.312 22.307 3.241 1.00 0.00 N HETATM 0 HH22 AAR A 37 5.389 22.941 7.542 1.00 0.00 H new HETATM 0 HH21 AAR A 37 5.866 22.763 5.850 1.00 0.00 H new HETATM 0 HH12 AAR A 37 4.350 24.834 8.233 1.00 0.00 H new HETATM 0 HH11 AAR A 37 4.017 26.130 7.078 1.00 0.00 H new HETATM 0 HG3 AAR A 37 7.526 24.277 4.965 1.00 0.00 H new HETATM 0 HG2 AAR A 37 8.215 25.718 4.245 1.00 0.00 H new HETATM 0 HE AAR A 37 4.301 24.716 4.430 1.00 0.00 H new HETATM 0 HD3 AAR A 37 6.390 26.528 5.578 1.00 0.00 H new HETATM 0 HD2 AAR A 37 5.783 26.567 3.934 1.00 0.00 H new HETATM 0 HB3 AAR A 37 7.955 24.600 2.250 1.00 0.00 H new HETATM 0 HB2 AAR A 37 6.278 25.094 2.370 1.00 0.00 H new HETATM 0 HA AAR A 37 6.687 22.741 4.024 1.00 0.00 H new HETATM 0 H2 AAR A 37 4.099 21.312 3.312 1.00 0.00 H new HETATM 0 H AAR A 37 3.559 22.994 3.279 1.00 0.00 H new TER 559 AAR A 37