USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 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 1 MET N :NH3+ 165:sc= -0.12 (180deg=-0.9) USER MOD Set 1.2: A 22 THR OG1 : rot -120:sc= -1.08 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 35 HIS : no HE2:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 1 MET CE :methyl -179:sc= 0 (180deg=-0.00109) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00842 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.487 7.073 -3.645 1.00 0.00 N ATOM 2 CA MET A 1 3.806 6.257 -4.689 1.00 0.00 C ATOM 3 C MET A 1 3.668 4.792 -4.260 1.00 0.00 C ATOM 4 O MET A 1 2.555 4.273 -4.166 1.00 0.00 O ATOM 5 CB MET A 1 4.590 6.373 -6.008 1.00 0.00 C ATOM 6 CG MET A 1 6.097 6.207 -5.864 1.00 0.00 C ATOM 7 SD MET A 1 7.005 6.898 -7.260 1.00 0.00 S ATOM 8 CE MET A 1 6.487 5.803 -8.582 1.00 0.00 C ATOM 0 H1 MET A 1 4.790 7.979 -4.056 1.00 0.00 H new ATOM 0 H2 MET A 1 3.829 7.252 -2.860 1.00 0.00 H new ATOM 0 H3 MET A 1 5.318 6.558 -3.289 1.00 0.00 H new ATOM 0 HA MET A 1 2.796 6.640 -4.831 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.219 5.620 -6.704 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.385 7.347 -6.453 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.426 6.692 -4.945 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.335 5.148 -5.769 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.981 6.093 -9.509 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.758 4.777 -8.332 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.407 5.872 -8.709 1.00 0.00 H new ATOM 20 N ASN A 2 4.798 4.132 -3.997 1.00 0.00 N ATOM 21 CA ASN A 2 4.793 2.734 -3.577 1.00 0.00 C ATOM 22 C ASN A 2 5.332 2.595 -2.157 1.00 0.00 C ATOM 23 O ASN A 2 6.334 3.220 -1.800 1.00 0.00 O ATOM 24 CB ASN A 2 5.623 1.877 -4.538 1.00 0.00 C ATOM 25 CG ASN A 2 4.863 1.513 -5.800 1.00 0.00 C ATOM 26 OD1 ASN A 2 4.500 0.355 -6.007 1.00 0.00 O ATOM 27 ND2 ASN A 2 4.616 2.502 -6.652 1.00 0.00 N ATOM 0 H ASN A 2 5.728 4.546 -4.068 1.00 0.00 H new ATOM 0 HA ASN A 2 3.762 2.382 -3.595 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.531 2.416 -4.808 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.934 0.964 -4.029 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.108 2.315 -7.516 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.935 3.448 -6.442 1.00 0.00 H new ATOM 34 N VAL A 3 4.655 1.777 -1.352 1.00 0.00 N ATOM 35 CA VAL A 3 5.054 1.557 0.036 1.00 0.00 C ATOM 36 C VAL A 3 4.946 0.084 0.419 1.00 0.00 C ATOM 37 O VAL A 3 4.005 -0.605 0.020 1.00 0.00 O ATOM 38 CB VAL A 3 4.218 2.390 1.029 1.00 0.00 C ATOM 39 CG1 VAL A 3 5.020 2.650 2.296 1.00 0.00 C ATOM 40 CG2 VAL A 3 3.761 3.701 0.401 1.00 0.00 C ATOM 0 H VAL A 3 3.827 1.255 -1.638 1.00 0.00 H new ATOM 0 HA VAL A 3 6.093 1.879 0.101 1.00 0.00 H new ATOM 0 HB VAL A 3 3.326 1.820 1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.421 3.239 2.991 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.285 1.700 2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.929 3.198 2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.174 4.266 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.632 4.285 0.105 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.150 3.490 -0.476 1.00 0.00 H new ATOM 50 N THR A 4 5.915 -0.390 1.198 1.00 0.00 N ATOM 51 CA THR A 4 5.932 -1.781 1.638 1.00 0.00 C ATOM 52 C THR A 4 4.893 -2.002 2.730 1.00 0.00 C ATOM 53 O THR A 4 4.838 -1.253 3.709 1.00 0.00 O ATOM 54 CB THR A 4 7.322 -2.166 2.155 1.00 0.00 C ATOM 55 OG1 THR A 4 8.338 -1.470 1.450 1.00 0.00 O ATOM 56 CG2 THR A 4 7.617 -3.646 2.039 1.00 0.00 C ATOM 0 H THR A 4 6.698 0.169 1.537 1.00 0.00 H new ATOM 0 HA THR A 4 5.690 -2.413 0.784 1.00 0.00 H new ATOM 0 HB THR A 4 7.318 -1.893 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.216 -1.731 1.799 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.617 -3.849 2.423 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.885 -4.209 2.618 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.562 -3.947 0.993 1.00 0.00 H new ATOM 64 N VAL A 5 4.068 -3.030 2.554 1.00 0.00 N ATOM 65 CA VAL A 5 3.025 -3.345 3.519 1.00 0.00 C ATOM 66 C VAL A 5 3.236 -4.726 4.131 1.00 0.00 C ATOM 67 O VAL A 5 3.562 -5.686 3.430 1.00 0.00 O ATOM 68 CB VAL A 5 1.622 -3.281 2.875 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.305 -1.862 2.423 1.00 0.00 C ATOM 70 CG2 VAL A 5 1.515 -4.253 1.710 1.00 0.00 C ATOM 0 H VAL A 5 4.103 -3.658 1.751 1.00 0.00 H new ATOM 0 HA VAL A 5 3.087 -2.594 4.306 1.00 0.00 H new ATOM 0 HB VAL A 5 0.889 -3.574 3.627 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.313 -1.837 1.972 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.330 -1.192 3.283 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.045 -1.540 1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.518 -4.189 1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.259 -3.999 0.955 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.691 -5.268 2.066 1.00 0.00 H new ATOM 80 N GLU A 6 3.042 -4.821 5.442 1.00 0.00 N ATOM 81 CA GLU A 6 3.207 -6.087 6.142 1.00 0.00 C ATOM 82 C GLU A 6 1.954 -6.939 5.984 1.00 0.00 C ATOM 83 O GLU A 6 0.880 -6.584 6.478 1.00 0.00 O ATOM 84 CB GLU A 6 3.497 -5.841 7.624 1.00 0.00 C ATOM 85 CG GLU A 6 4.085 -7.045 8.349 1.00 0.00 C ATOM 86 CD GLU A 6 3.138 -7.637 9.379 1.00 0.00 C ATOM 87 OE1 GLU A 6 2.486 -6.859 10.111 1.00 0.00 O ATOM 88 OE2 GLU A 6 3.048 -8.880 9.455 1.00 0.00 O ATOM 0 H GLU A 6 2.771 -4.039 6.038 1.00 0.00 H new ATOM 0 HA GLU A 6 4.052 -6.620 5.707 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.188 -5.003 7.714 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.572 -5.547 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.344 -7.811 7.619 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.011 -6.749 8.842 1.00 0.00 H new ATOM 95 N VAL A 7 2.100 -8.063 5.290 1.00 0.00 N ATOM 96 CA VAL A 7 0.986 -8.971 5.059 1.00 0.00 C ATOM 97 C VAL A 7 0.908 -10.019 6.160 1.00 0.00 C ATOM 98 O VAL A 7 1.921 -10.609 6.541 1.00 0.00 O ATOM 99 CB VAL A 7 1.088 -9.676 3.688 1.00 0.00 C ATOM 100 CG1 VAL A 7 0.772 -8.701 2.564 1.00 0.00 C ATOM 101 CG2 VAL A 7 2.465 -10.299 3.493 1.00 0.00 C ATOM 0 H VAL A 7 2.982 -8.366 4.877 1.00 0.00 H new ATOM 0 HA VAL A 7 0.080 -8.366 5.065 1.00 0.00 H new ATOM 0 HB VAL A 7 0.352 -10.480 3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.848 -9.214 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.240 -8.316 2.690 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.481 -7.873 2.590 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.508 -10.788 2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.227 -9.521 3.542 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.646 -11.034 4.277 1.00 0.00 H new ATOM 111 N VAL A 8 -0.300 -10.243 6.670 1.00 0.00 N ATOM 112 CA VAL A 8 -0.504 -11.220 7.736 1.00 0.00 C ATOM 113 C VAL A 8 -0.001 -12.598 7.301 1.00 0.00 C ATOM 114 O VAL A 8 -0.463 -13.154 6.300 1.00 0.00 O ATOM 115 CB VAL A 8 -1.994 -11.325 8.140 1.00 0.00 C ATOM 116 CG1 VAL A 8 -2.163 -12.240 9.344 1.00 0.00 C ATOM 117 CG2 VAL A 8 -2.570 -9.945 8.430 1.00 0.00 C ATOM 0 H VAL A 8 -1.148 -9.765 6.365 1.00 0.00 H new ATOM 0 HA VAL A 8 0.064 -10.876 8.601 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.544 -11.757 7.304 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.218 -12.299 9.611 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.794 -13.236 9.099 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.598 -11.841 10.186 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.618 -10.040 8.712 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.015 -9.483 9.247 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.489 -9.322 7.539 1.00 0.00 H new ATOM 127 N GLY A 9 0.960 -13.131 8.056 1.00 0.00 N ATOM 128 CA GLY A 9 1.534 -14.426 7.742 1.00 0.00 C ATOM 129 C GLY A 9 3.047 -14.365 7.632 1.00 0.00 C ATOM 130 O GLY A 9 3.729 -14.030 8.603 1.00 0.00 O ATOM 0 H GLY A 9 1.352 -12.683 8.885 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.255 -15.143 8.514 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.116 -14.790 6.803 1.00 0.00 H new ATOM 134 N GLU A 10 3.574 -14.690 6.449 1.00 0.00 N ATOM 135 CA GLU A 10 5.017 -14.667 6.220 1.00 0.00 C ATOM 136 C GLU A 10 5.388 -13.707 5.088 1.00 0.00 C ATOM 137 O GLU A 10 4.599 -13.487 4.166 1.00 0.00 O ATOM 138 CB GLU A 10 5.531 -16.073 5.892 1.00 0.00 C ATOM 139 CG GLU A 10 4.996 -17.158 6.818 1.00 0.00 C ATOM 140 CD GLU A 10 4.306 -18.280 6.065 1.00 0.00 C ATOM 141 OE1 GLU A 10 3.180 -18.059 5.569 1.00 0.00 O ATOM 142 OE2 GLU A 10 4.891 -19.379 5.973 1.00 0.00 O ATOM 0 H GLU A 10 3.023 -14.971 5.638 1.00 0.00 H new ATOM 0 HA GLU A 10 5.488 -14.315 7.138 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.259 -16.318 4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.620 -16.072 5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.819 -17.570 7.402 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.294 -16.714 7.524 1.00 0.00 H new ATOM 149 N GLU A 11 6.605 -13.154 5.165 1.00 0.00 N ATOM 150 CA GLU A 11 7.120 -12.227 4.151 1.00 0.00 C ATOM 151 C GLU A 11 6.350 -10.904 4.124 1.00 0.00 C ATOM 152 O GLU A 11 5.264 -10.785 4.695 1.00 0.00 O ATOM 153 CB GLU A 11 7.085 -12.875 2.761 1.00 0.00 C ATOM 154 CG GLU A 11 8.438 -13.386 2.290 1.00 0.00 C ATOM 155 CD GLU A 11 8.744 -12.991 0.859 1.00 0.00 C ATOM 156 OE1 GLU A 11 8.333 -13.728 -0.061 1.00 0.00 O ATOM 157 OE2 GLU A 11 9.394 -11.942 0.658 1.00 0.00 O ATOM 0 H GLU A 11 7.257 -13.336 5.928 1.00 0.00 H new ATOM 0 HA GLU A 11 8.151 -12.003 4.425 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.378 -13.704 2.774 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.710 -12.148 2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.217 -12.997 2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.462 -14.472 2.376 1.00 0.00 H new ATOM 164 N THR A 12 6.931 -9.914 3.440 1.00 0.00 N ATOM 165 CA THR A 12 6.324 -8.590 3.307 1.00 0.00 C ATOM 166 C THR A 12 5.977 -8.316 1.844 1.00 0.00 C ATOM 167 O THR A 12 6.779 -8.595 0.950 1.00 0.00 O ATOM 168 CB THR A 12 7.271 -7.505 3.835 1.00 0.00 C ATOM 169 OG1 THR A 12 7.999 -7.968 4.962 1.00 0.00 O ATOM 170 CG2 THR A 12 6.558 -6.235 4.246 1.00 0.00 C ATOM 0 H THR A 12 7.829 -10.008 2.966 1.00 0.00 H new ATOM 0 HA THR A 12 5.410 -8.569 3.900 1.00 0.00 H new ATOM 0 HB THR A 12 7.936 -7.280 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.597 -7.259 5.279 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.286 -5.510 4.610 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.030 -5.820 3.387 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.843 -6.459 5.038 1.00 0.00 H new ATOM 178 N SER A 13 4.781 -7.781 1.602 1.00 0.00 N ATOM 179 CA SER A 13 4.336 -7.489 0.241 1.00 0.00 C ATOM 180 C SER A 13 4.339 -5.991 -0.040 1.00 0.00 C ATOM 181 O SER A 13 4.364 -5.172 0.880 1.00 0.00 O ATOM 182 CB SER A 13 2.932 -8.055 0.009 1.00 0.00 C ATOM 183 OG SER A 13 2.949 -9.474 -0.030 1.00 0.00 O ATOM 0 H SER A 13 4.105 -7.542 2.328 1.00 0.00 H new ATOM 0 HA SER A 13 5.038 -7.965 -0.444 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.266 -7.719 0.804 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.532 -7.668 -0.928 1.00 0.00 H new ATOM 0 HG SER A 13 2.040 -9.808 -0.178 1.00 0.00 H new ATOM 189 N GLU A 14 4.303 -5.639 -1.323 1.00 0.00 N ATOM 190 CA GLU A 14 4.290 -4.242 -1.733 1.00 0.00 C ATOM 191 C GLU A 14 2.938 -3.888 -2.339 1.00 0.00 C ATOM 192 O GLU A 14 2.501 -4.505 -3.312 1.00 0.00 O ATOM 193 CB GLU A 14 5.411 -3.965 -2.737 1.00 0.00 C ATOM 194 CG GLU A 14 6.784 -4.408 -2.252 1.00 0.00 C ATOM 195 CD GLU A 14 7.703 -4.813 -3.388 1.00 0.00 C ATOM 196 OE1 GLU A 14 7.370 -5.779 -4.109 1.00 0.00 O ATOM 197 OE2 GLU A 14 8.757 -4.166 -3.555 1.00 0.00 O ATOM 0 H GLU A 14 4.282 -6.305 -2.095 1.00 0.00 H new ATOM 0 HA GLU A 14 4.456 -3.620 -0.853 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.183 -4.475 -3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.438 -2.897 -2.954 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.245 -3.597 -1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.669 -5.247 -1.566 1.00 0.00 H new ATOM 204 N VAL A 15 2.276 -2.898 -1.748 1.00 0.00 N ATOM 205 CA VAL A 15 0.965 -2.461 -2.214 1.00 0.00 C ATOM 206 C VAL A 15 0.922 -0.944 -2.362 1.00 0.00 C ATOM 207 O VAL A 15 1.619 -0.223 -1.644 1.00 0.00 O ATOM 208 CB VAL A 15 -0.152 -2.913 -1.244 1.00 0.00 C ATOM 209 CG1 VAL A 15 -1.522 -2.452 -1.725 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.130 -4.425 -1.071 1.00 0.00 C ATOM 0 H VAL A 15 2.628 -2.382 -0.942 1.00 0.00 H new ATOM 0 HA VAL A 15 0.795 -2.922 -3.187 1.00 0.00 H new ATOM 0 HB VAL A 15 0.038 -2.448 -0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.286 -2.785 -1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.538 -1.364 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.724 -2.876 -2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.923 -4.724 -0.385 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.286 -4.904 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.835 -4.731 -0.666 1.00 0.00 H new ATOM 220 N ALA A 16 0.093 -0.465 -3.285 1.00 0.00 N ATOM 221 CA ALA A 16 -0.041 0.964 -3.510 1.00 0.00 C ATOM 222 C ALA A 16 -1.038 1.564 -2.529 1.00 0.00 C ATOM 223 O ALA A 16 -1.990 0.901 -2.113 1.00 0.00 O ATOM 224 CB ALA A 16 -0.470 1.243 -4.942 1.00 0.00 C ATOM 0 H ALA A 16 -0.492 -1.046 -3.885 1.00 0.00 H new ATOM 0 HA ALA A 16 0.930 1.431 -3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.565 2.319 -5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.277 0.846 -5.629 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.430 0.764 -5.134 1.00 0.00 H new ATOM 230 N VAL A 17 -0.807 2.816 -2.158 1.00 0.00 N ATOM 231 CA VAL A 17 -1.681 3.505 -1.210 1.00 0.00 C ATOM 232 C VAL A 17 -2.386 4.691 -1.867 1.00 0.00 C ATOM 233 O VAL A 17 -1.771 5.464 -2.601 1.00 0.00 O ATOM 234 CB VAL A 17 -0.890 4.007 0.021 1.00 0.00 C ATOM 235 CG1 VAL A 17 -1.830 4.548 1.090 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.022 2.893 0.590 1.00 0.00 C ATOM 0 H VAL A 17 -0.025 3.377 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.427 2.780 -0.884 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.242 4.821 -0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.248 4.894 1.944 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.405 5.379 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.510 3.758 1.410 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.527 3.265 1.455 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.654 2.058 0.893 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.683 2.557 -0.170 1.00 0.00 H new ATOM 246 N ASP A 18 -3.684 4.826 -1.590 1.00 0.00 N ATOM 247 CA ASP A 18 -4.480 5.921 -2.143 1.00 0.00 C ATOM 248 C ASP A 18 -4.220 7.223 -1.386 1.00 0.00 C ATOM 249 O ASP A 18 -4.139 8.291 -1.995 1.00 0.00 O ATOM 250 CB ASP A 18 -5.977 5.580 -2.106 1.00 0.00 C ATOM 251 CG ASP A 18 -6.503 5.354 -0.698 1.00 0.00 C ATOM 252 OD1 ASP A 18 -5.873 4.588 0.062 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.546 5.948 -0.357 1.00 0.00 O ATOM 0 H ASP A 18 -4.205 4.191 -0.986 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.179 6.059 -3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.539 6.389 -2.572 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.154 4.685 -2.702 1.00 0.00 H new ATOM 258 N ASP A 19 -4.084 7.128 -0.056 1.00 0.00 N ATOM 259 CA ASP A 19 -3.826 8.305 0.777 1.00 0.00 C ATOM 260 C ASP A 19 -2.549 9.025 0.340 1.00 0.00 C ATOM 261 O ASP A 19 -2.415 10.235 0.530 1.00 0.00 O ATOM 262 CB ASP A 19 -3.706 7.908 2.250 1.00 0.00 C ATOM 263 CG ASP A 19 -4.112 9.035 3.180 1.00 0.00 C ATOM 264 OD1 ASP A 19 -3.377 10.040 3.254 1.00 0.00 O ATOM 265 OD2 ASP A 19 -5.167 8.913 3.832 1.00 0.00 O ATOM 0 H ASP A 19 -4.148 6.252 0.462 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.670 8.983 0.653 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.332 7.037 2.442 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.678 7.615 2.463 1.00 0.00 H new ATOM 270 N ASP A 20 -1.616 8.268 -0.242 1.00 0.00 N ATOM 271 CA ASP A 20 -0.341 8.810 -0.711 1.00 0.00 C ATOM 272 C ASP A 20 -0.512 10.161 -1.407 1.00 0.00 C ATOM 273 O ASP A 20 0.216 11.109 -1.112 1.00 0.00 O ATOM 274 CB ASP A 20 0.333 7.816 -1.666 1.00 0.00 C ATOM 275 CG ASP A 20 1.345 6.914 -0.975 1.00 0.00 C ATOM 276 OD1 ASP A 20 1.218 6.691 0.250 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.269 6.430 -1.664 1.00 0.00 O ATOM 0 H ASP A 20 -1.723 7.266 -0.400 1.00 0.00 H new ATOM 0 HA ASP A 20 0.289 8.966 0.165 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.432 7.199 -2.137 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.832 8.368 -2.462 1.00 0.00 H new ATOM 282 N GLY A 21 -1.466 10.244 -2.338 1.00 0.00 N ATOM 283 CA GLY A 21 -1.686 11.491 -3.054 1.00 0.00 C ATOM 284 C GLY A 21 -0.881 11.596 -4.339 1.00 0.00 C ATOM 285 O GLY A 21 -1.077 12.524 -5.127 1.00 0.00 O ATOM 0 H GLY A 21 -2.083 9.477 -2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.746 11.585 -3.289 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.429 12.326 -2.403 1.00 0.00 H new ATOM 289 N THR A 22 0.035 10.655 -4.536 1.00 0.00 N ATOM 290 CA THR A 22 0.898 10.639 -5.716 1.00 0.00 C ATOM 291 C THR A 22 0.232 9.921 -6.895 1.00 0.00 C ATOM 292 O THR A 22 -0.898 9.438 -6.789 1.00 0.00 O ATOM 293 CB THR A 22 2.242 9.971 -5.380 1.00 0.00 C ATOM 294 OG1 THR A 22 2.043 8.722 -4.736 1.00 0.00 O ATOM 295 CG2 THR A 22 3.122 10.814 -4.480 1.00 0.00 C ATOM 0 H THR A 22 0.202 9.885 -3.888 1.00 0.00 H new ATOM 0 HA THR A 22 1.073 11.673 -6.013 1.00 0.00 H new ATOM 0 HB THR A 22 2.743 9.843 -6.339 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.460 8.741 -3.849 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.054 10.284 -4.282 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.341 11.763 -4.970 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.605 11.003 -3.539 1.00 0.00 H new ATOM 303 N TYR A 23 0.946 9.861 -8.025 1.00 0.00 N ATOM 304 CA TYR A 23 0.436 9.215 -9.239 1.00 0.00 C ATOM 305 C TYR A 23 0.036 7.762 -8.975 1.00 0.00 C ATOM 306 O TYR A 23 -0.891 7.249 -9.604 1.00 0.00 O ATOM 307 CB TYR A 23 1.484 9.260 -10.356 1.00 0.00 C ATOM 308 CG TYR A 23 0.896 9.204 -11.750 1.00 0.00 C ATOM 309 CD1 TYR A 23 0.352 10.339 -12.341 1.00 0.00 C ATOM 310 CD2 TYR A 23 0.889 8.019 -12.478 1.00 0.00 C ATOM 311 CE1 TYR A 23 -0.183 10.293 -13.614 1.00 0.00 C ATOM 312 CE2 TYR A 23 0.356 7.967 -13.751 1.00 0.00 C ATOM 313 CZ TYR A 23 -0.178 9.106 -14.316 1.00 0.00 C ATOM 314 OH TYR A 23 -0.708 9.057 -15.584 1.00 0.00 O ATOM 0 H TYR A 23 1.882 10.254 -8.123 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.450 9.767 -9.551 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.069 10.174 -10.255 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.173 8.425 -10.229 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.348 11.272 -11.796 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.307 7.125 -12.041 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.604 11.183 -14.058 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.357 7.038 -14.302 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.624 8.147 -15.939 1.00 0.00 H new ATOM 324 N ALA A 24 0.730 7.104 -8.044 1.00 0.00 N ATOM 325 CA ALA A 24 0.433 5.713 -7.710 1.00 0.00 C ATOM 326 C ALA A 24 -1.033 5.539 -7.305 1.00 0.00 C ATOM 327 O ALA A 24 -1.648 4.519 -7.616 1.00 0.00 O ATOM 328 CB ALA A 24 1.338 5.228 -6.593 1.00 0.00 C ATOM 0 H ALA A 24 1.498 7.512 -7.511 1.00 0.00 H new ATOM 0 HA ALA A 24 0.615 5.114 -8.602 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.102 4.190 -6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.378 5.301 -6.910 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.185 5.844 -5.707 1.00 0.00 H new ATOM 334 N ASP A 25 -1.592 6.543 -6.625 1.00 0.00 N ATOM 335 CA ASP A 25 -2.990 6.499 -6.199 1.00 0.00 C ATOM 336 C ASP A 25 -3.920 6.410 -7.412 1.00 0.00 C ATOM 337 O ASP A 25 -4.864 5.619 -7.427 1.00 0.00 O ATOM 338 CB ASP A 25 -3.333 7.743 -5.370 1.00 0.00 C ATOM 339 CG ASP A 25 -4.815 7.856 -5.044 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.497 6.812 -4.948 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.296 8.995 -4.885 1.00 0.00 O ATOM 0 H ASP A 25 -1.098 7.394 -6.359 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.132 5.611 -5.583 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.764 7.721 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.019 8.633 -5.915 1.00 0.00 H new ATOM 346 N LEU A 26 -3.633 7.225 -8.428 1.00 0.00 N ATOM 347 CA LEU A 26 -4.428 7.245 -9.654 1.00 0.00 C ATOM 348 C LEU A 26 -4.378 5.890 -10.358 1.00 0.00 C ATOM 349 O LEU A 26 -5.413 5.353 -10.757 1.00 0.00 O ATOM 350 CB LEU A 26 -3.921 8.346 -10.595 1.00 0.00 C ATOM 351 CG LEU A 26 -4.981 8.993 -11.497 1.00 0.00 C ATOM 352 CD1 LEU A 26 -5.510 7.992 -12.514 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.121 9.567 -10.666 1.00 0.00 C ATOM 0 H LEU A 26 -2.853 7.882 -8.425 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.464 7.454 -9.386 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.457 9.127 -9.993 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.140 7.926 -11.228 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.508 9.812 -12.039 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.260 8.473 -13.142 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.689 7.637 -13.137 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.961 7.148 -11.993 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.860 10.020 -11.326 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.590 8.769 -10.091 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.730 10.323 -9.985 1.00 0.00 H new ATOM 365 N VAL A 27 -3.173 5.337 -10.502 1.00 0.00 N ATOM 366 CA VAL A 27 -3.006 4.038 -11.155 1.00 0.00 C ATOM 367 C VAL A 27 -3.562 2.907 -10.286 1.00 0.00 C ATOM 368 O VAL A 27 -4.136 1.948 -10.798 1.00 0.00 O ATOM 369 CB VAL A 27 -1.527 3.755 -11.512 1.00 0.00 C ATOM 370 CG1 VAL A 27 -0.657 3.684 -10.265 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.410 2.475 -12.327 1.00 0.00 C ATOM 0 H VAL A 27 -2.305 5.764 -10.178 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.574 4.078 -12.085 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.165 4.585 -12.118 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.375 3.484 -10.552 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.708 4.633 -9.731 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.015 2.884 -9.617 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.363 2.292 -12.569 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.800 1.638 -11.748 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.983 2.577 -13.249 1.00 0.00 H new ATOM 381 N ARG A 28 -3.398 3.033 -8.970 1.00 0.00 N ATOM 382 CA ARG A 28 -3.898 2.031 -8.031 1.00 0.00 C ATOM 383 C ARG A 28 -5.430 2.016 -8.009 1.00 0.00 C ATOM 384 O ARG A 28 -6.043 0.960 -7.857 1.00 0.00 O ATOM 385 CB ARG A 28 -3.352 2.302 -6.625 1.00 0.00 C ATOM 386 CG ARG A 28 -3.924 1.385 -5.554 1.00 0.00 C ATOM 387 CD ARG A 28 -5.125 2.015 -4.867 1.00 0.00 C ATOM 388 NE ARG A 28 -5.467 1.326 -3.623 1.00 0.00 N ATOM 389 CZ ARG A 28 -6.156 0.181 -3.564 1.00 0.00 C ATOM 390 NH1 ARG A 28 -6.585 -0.410 -4.678 1.00 0.00 N ATOM 391 NH2 ARG A 28 -6.417 -0.375 -2.385 1.00 0.00 N ATOM 0 H ARG A 28 -2.922 3.820 -8.530 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.552 1.052 -8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.267 2.194 -6.640 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.566 3.336 -6.356 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.217 0.436 -6.004 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.155 1.163 -4.814 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.913 3.063 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.981 1.993 -5.541 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.161 1.745 -2.745 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.389 0.010 -5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.110 -1.283 -4.623 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.092 0.072 -1.527 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.942 -1.248 -2.338 1.00 0.00 H new ATOM 405 N ALA A 29 -6.037 3.200 -8.150 1.00 0.00 N ATOM 406 CA ALA A 29 -7.496 3.339 -8.137 1.00 0.00 C ATOM 407 C ALA A 29 -8.173 2.478 -9.204 1.00 0.00 C ATOM 408 O ALA A 29 -9.312 2.046 -9.020 1.00 0.00 O ATOM 409 CB ALA A 29 -7.892 4.796 -8.317 1.00 0.00 C ATOM 0 H ALA A 29 -5.536 4.080 -8.275 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.840 2.985 -7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.979 4.882 -8.305 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.472 5.390 -7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.510 5.162 -9.270 1.00 0.00 H new ATOM 415 N VAL A 30 -7.474 2.213 -10.311 1.00 0.00 N ATOM 416 CA VAL A 30 -8.042 1.387 -11.373 1.00 0.00 C ATOM 417 C VAL A 30 -7.912 -0.111 -11.047 1.00 0.00 C ATOM 418 O VAL A 30 -8.321 -0.961 -11.839 1.00 0.00 O ATOM 419 CB VAL A 30 -7.381 1.688 -12.741 1.00 0.00 C ATOM 420 CG1 VAL A 30 -5.942 1.192 -12.785 1.00 0.00 C ATOM 421 CG2 VAL A 30 -8.197 1.084 -13.873 1.00 0.00 C ATOM 0 H VAL A 30 -6.529 2.553 -10.492 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.101 1.638 -11.439 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.359 2.770 -12.871 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.508 1.419 -13.759 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.363 1.687 -12.005 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.923 0.114 -12.622 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.717 1.306 -14.826 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.259 0.004 -13.741 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.201 1.509 -13.865 1.00 0.00 H new ATOM 431 N ASP A 31 -7.367 -0.425 -9.860 1.00 0.00 N ATOM 432 CA ASP A 31 -7.204 -1.804 -9.411 1.00 0.00 C ATOM 433 C ASP A 31 -6.481 -2.658 -10.453 1.00 0.00 C ATOM 434 O ASP A 31 -7.056 -3.591 -11.020 1.00 0.00 O ATOM 435 CB ASP A 31 -8.570 -2.407 -9.064 1.00 0.00 C ATOM 436 CG ASP A 31 -8.463 -3.629 -8.166 1.00 0.00 C ATOM 437 OD1 ASP A 31 -7.583 -3.646 -7.277 1.00 0.00 O ATOM 438 OD2 ASP A 31 -9.265 -4.567 -8.350 1.00 0.00 O ATOM 0 H ASP A 31 -7.031 0.270 -9.194 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.582 -1.796 -8.516 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.181 -1.651 -8.570 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.085 -2.682 -9.984 1.00 0.00 H new ATOM 443 N LEU A 32 -5.212 -2.333 -10.698 1.00 0.00 N ATOM 444 CA LEU A 32 -4.404 -3.070 -11.668 1.00 0.00 C ATOM 445 C LEU A 32 -3.176 -3.698 -11.002 1.00 0.00 C ATOM 446 O LEU A 32 -2.126 -3.847 -11.632 1.00 0.00 O ATOM 447 CB LEU A 32 -3.969 -2.140 -12.806 1.00 0.00 C ATOM 448 CG LEU A 32 -4.720 -2.329 -14.126 1.00 0.00 C ATOM 449 CD1 LEU A 32 -6.196 -1.997 -13.963 1.00 0.00 C ATOM 450 CD2 LEU A 32 -4.094 -1.472 -15.216 1.00 0.00 C ATOM 0 H LEU A 32 -4.722 -1.565 -10.239 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.016 -3.874 -12.076 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.096 -1.108 -12.479 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.905 -2.288 -12.988 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.642 -3.376 -14.419 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.708 -2.139 -14.915 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.636 -2.654 -13.213 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.303 -0.960 -13.645 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.638 -1.616 -16.150 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.142 -0.422 -14.926 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.053 -1.763 -15.354 1.00 0.00 H new ATOM 462 N SER A 33 -3.311 -4.073 -9.728 1.00 0.00 N ATOM 463 CA SER A 33 -2.210 -4.686 -8.991 1.00 0.00 C ATOM 464 C SER A 33 -2.329 -6.209 -9.009 1.00 0.00 C ATOM 465 O SER A 33 -3.411 -6.752 -8.780 1.00 0.00 O ATOM 466 CB SER A 33 -2.185 -4.178 -7.546 1.00 0.00 C ATOM 467 OG SER A 33 -0.868 -4.193 -7.021 1.00 0.00 O ATOM 0 H SER A 33 -4.170 -3.962 -9.189 1.00 0.00 H new ATOM 0 HA SER A 33 -1.277 -4.405 -9.479 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.584 -3.164 -7.507 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.833 -4.799 -6.928 1.00 0.00 H new ATOM 0 HG SER A 33 -0.880 -3.863 -6.098 1.00 0.00 H new ATOM 473 N PRO A 34 -1.212 -6.923 -9.277 1.00 0.00 N ATOM 474 CA PRO A 34 -1.200 -8.392 -9.318 1.00 0.00 C ATOM 475 C PRO A 34 -1.748 -9.021 -8.035 1.00 0.00 C ATOM 476 O PRO A 34 -2.372 -10.082 -8.074 1.00 0.00 O ATOM 477 CB PRO A 34 0.283 -8.738 -9.495 1.00 0.00 C ATOM 478 CG PRO A 34 0.886 -7.524 -10.113 1.00 0.00 C ATOM 479 CD PRO A 34 0.122 -6.355 -9.558 1.00 0.00 C ATOM 0 HA PRO A 34 -1.837 -8.777 -10.114 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.752 -8.970 -8.539 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.412 -9.612 -10.133 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.946 -7.448 -9.871 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.809 -7.560 -11.200 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.589 -5.961 -8.656 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.067 -5.534 -10.273 1.00 0.00 H new ATOM 487 N HIS A 35 -1.519 -8.354 -6.900 1.00 0.00 N ATOM 488 CA HIS A 35 -2.000 -8.844 -5.609 1.00 0.00 C ATOM 489 C HIS A 35 -3.483 -8.518 -5.419 1.00 0.00 C ATOM 490 O HIS A 35 -4.249 -9.354 -4.935 1.00 0.00 O ATOM 491 CB HIS A 35 -1.181 -8.237 -4.465 1.00 0.00 C ATOM 492 CG HIS A 35 -0.511 -9.258 -3.594 1.00 0.00 C ATOM 493 ND1 HIS A 35 0.840 -9.530 -3.654 1.00 0.00 N ATOM 494 CD2 HIS A 35 -1.014 -10.072 -2.635 1.00 0.00 C ATOM 495 CE1 HIS A 35 1.139 -10.463 -2.769 1.00 0.00 C ATOM 496 NE2 HIS A 35 0.033 -10.809 -2.139 1.00 0.00 N ATOM 0 H HIS A 35 -1.004 -7.475 -6.851 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.879 -9.927 -5.595 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.422 -7.576 -4.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.836 -7.620 -3.849 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.504 -9.080 -4.284 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.045 -10.130 -2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.122 -10.873 -2.591 1.00 0.00 H new ATOM 505 N GLU A 36 -3.876 -7.297 -5.803 1.00 0.00 N ATOM 506 CA GLU A 36 -5.263 -6.847 -5.682 1.00 0.00 C ATOM 507 C GLU A 36 -5.749 -6.968 -4.237 1.00 0.00 C ATOM 508 O GLU A 36 -6.469 -7.907 -3.886 1.00 0.00 O ATOM 509 CB GLU A 36 -6.168 -7.652 -6.623 1.00 0.00 C ATOM 510 CG GLU A 36 -7.374 -6.874 -7.125 1.00 0.00 C ATOM 511 CD GLU A 36 -8.598 -7.749 -7.314 1.00 0.00 C ATOM 512 OE1 GLU A 36 -9.033 -8.388 -6.331 1.00 0.00 O ATOM 513 OE2 GLU A 36 -9.125 -7.793 -8.445 1.00 0.00 O ATOM 0 H GLU A 36 -3.246 -6.601 -6.202 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.309 -5.796 -5.969 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.581 -7.987 -7.478 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.514 -8.546 -6.104 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.607 -6.078 -6.418 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.124 -6.396 -8.072 1.00 0.00 H new ATOM 520 N VAL A 37 -5.337 -6.017 -3.398 1.00 0.00 N ATOM 521 CA VAL A 37 -5.718 -6.027 -1.986 1.00 0.00 C ATOM 522 C VAL A 37 -6.174 -4.646 -1.506 1.00 0.00 C ATOM 523 O VAL A 37 -5.941 -3.635 -2.174 1.00 0.00 O ATOM 524 CB VAL A 37 -4.548 -6.508 -1.104 1.00 0.00 C ATOM 525 CG1 VAL A 37 -4.254 -7.977 -1.355 1.00 0.00 C ATOM 526 CG2 VAL A 37 -3.307 -5.665 -1.354 1.00 0.00 C ATOM 0 H VAL A 37 -4.743 -5.234 -3.670 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.555 -6.719 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.838 -6.391 -0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.425 -8.295 -0.723 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.138 -8.570 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.987 -8.121 -2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.493 -6.020 -0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.016 -5.747 -2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.521 -4.623 -1.118 1.00 0.00 H new ATOM 536 N THR A 38 -6.821 -4.618 -0.337 1.00 0.00 N ATOM 537 CA THR A 38 -7.312 -3.371 0.251 1.00 0.00 C ATOM 538 C THR A 38 -6.314 -2.818 1.267 1.00 0.00 C ATOM 539 O THR A 38 -6.026 -3.459 2.280 1.00 0.00 O ATOM 540 CB THR A 38 -8.670 -3.593 0.927 1.00 0.00 C ATOM 541 OG1 THR A 38 -9.519 -4.387 0.113 1.00 0.00 O ATOM 542 CG2 THR A 38 -9.403 -2.305 1.236 1.00 0.00 C ATOM 0 H THR A 38 -7.017 -5.449 0.222 1.00 0.00 H new ATOM 0 HA THR A 38 -7.430 -2.645 -0.554 1.00 0.00 H new ATOM 0 HB THR A 38 -8.442 -4.098 1.866 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.379 -4.517 0.566 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.356 -2.534 1.713 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.799 -1.694 1.907 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.583 -1.758 0.311 1.00 0.00 H new ATOM 550 N VAL A 39 -5.795 -1.623 0.990 1.00 0.00 N ATOM 551 CA VAL A 39 -4.830 -0.978 1.875 1.00 0.00 C ATOM 552 C VAL A 39 -5.463 0.200 2.620 1.00 0.00 C ATOM 553 O VAL A 39 -6.116 1.052 2.014 1.00 0.00 O ATOM 554 CB VAL A 39 -3.589 -0.492 1.088 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.979 0.520 0.018 1.00 0.00 C ATOM 556 CG2 VAL A 39 -2.544 0.091 2.028 1.00 0.00 C ATOM 0 H VAL A 39 -6.028 -1.082 0.157 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.513 -1.723 2.605 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.152 -1.356 0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.087 0.844 -0.519 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.676 0.059 -0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.453 1.382 0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.682 0.425 1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.971 0.937 2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.230 -0.671 2.741 1.00 0.00 H new ATOM 566 N LEU A 40 -5.266 0.240 3.939 1.00 0.00 N ATOM 567 CA LEU A 40 -5.817 1.314 4.764 1.00 0.00 C ATOM 568 C LEU A 40 -4.711 2.037 5.527 1.00 0.00 C ATOM 569 O LEU A 40 -3.721 1.423 5.926 1.00 0.00 O ATOM 570 CB LEU A 40 -6.851 0.759 5.748 1.00 0.00 C ATOM 571 CG LEU A 40 -6.450 -0.545 6.449 1.00 0.00 C ATOM 572 CD1 LEU A 40 -6.760 -0.477 7.938 1.00 0.00 C ATOM 573 CD2 LEU A 40 -7.157 -1.732 5.807 1.00 0.00 C ATOM 0 H LEU A 40 -4.731 -0.457 4.457 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.306 2.028 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.049 1.515 6.508 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.786 0.593 5.213 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.374 -0.679 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.467 -1.413 8.414 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.207 0.347 8.388 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.829 -0.317 8.080 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.862 -2.650 6.316 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.236 -1.602 5.891 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.880 -1.795 4.755 1.00 0.00 H new ATOM 585 N VAL A 41 -4.889 3.344 5.732 1.00 0.00 N ATOM 586 CA VAL A 41 -3.907 4.154 6.450 1.00 0.00 C ATOM 587 C VAL A 41 -4.545 4.867 7.637 1.00 0.00 C ATOM 588 O VAL A 41 -5.571 5.534 7.496 1.00 0.00 O ATOM 589 CB VAL A 41 -3.257 5.209 5.531 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.059 5.853 6.215 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.851 4.593 4.200 1.00 0.00 C ATOM 0 H VAL A 41 -5.706 3.863 5.410 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.138 3.468 6.804 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.995 5.986 5.332 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.615 6.594 5.550 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.383 6.339 7.135 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.320 5.088 6.450 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.395 5.357 3.570 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.134 3.791 4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.733 4.190 3.702 1.00 0.00 H new ATOM 759 N GLU A 53 5.509 11.741 0.337 1.00 0.00 N ATOM 760 CA GLU A 53 4.218 11.604 1.011 1.00 0.00 C ATOM 761 C GLU A 53 3.765 10.142 1.054 1.00 0.00 C ATOM 762 O GLU A 53 2.641 9.815 0.667 1.00 0.00 O ATOM 763 CB GLU A 53 3.156 12.466 0.318 1.00 0.00 C ATOM 764 CG GLU A 53 3.588 13.908 0.076 1.00 0.00 C ATOM 765 CD GLU A 53 4.285 14.105 -1.261 1.00 0.00 C ATOM 766 OE1 GLU A 53 3.880 13.459 -2.252 1.00 0.00 O ATOM 767 OE2 GLU A 53 5.237 14.912 -1.316 1.00 0.00 O ATOM 0 HA GLU A 53 4.341 11.951 2.037 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.899 12.009 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 53 2.250 12.466 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 53 2.713 14.556 0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.258 14.220 0.878 1.00 0.00 H new ATOM 774 N VAL A 54 4.650 9.267 1.525 1.00 0.00 N ATOM 775 CA VAL A 54 4.342 7.841 1.615 1.00 0.00 C ATOM 776 C VAL A 54 4.094 7.418 3.059 1.00 0.00 C ATOM 777 O VAL A 54 4.475 8.121 3.998 1.00 0.00 O ATOM 778 CB VAL A 54 5.476 6.969 1.039 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.522 7.080 -0.478 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.813 7.356 1.656 1.00 0.00 C ATOM 0 H VAL A 54 5.584 9.519 1.850 1.00 0.00 H new ATOM 0 HA VAL A 54 3.439 7.688 1.025 1.00 0.00 H new ATOM 0 HB VAL A 54 5.274 5.928 1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.329 6.457 -0.864 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.573 6.745 -0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.697 8.118 -0.762 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.601 6.730 1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.026 8.402 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.771 7.213 2.736 1.00 0.00 H new ATOM 790 N ASP A 55 3.462 6.259 3.225 1.00 0.00 N ATOM 791 CA ASP A 55 3.161 5.720 4.549 1.00 0.00 C ATOM 792 C ASP A 55 3.169 4.191 4.524 1.00 0.00 C ATOM 793 O ASP A 55 2.730 3.579 3.549 1.00 0.00 O ATOM 794 CB ASP A 55 1.798 6.226 5.037 1.00 0.00 C ATOM 795 CG ASP A 55 0.726 6.153 3.964 1.00 0.00 C ATOM 796 OD1 ASP A 55 0.340 5.029 3.582 1.00 0.00 O ATOM 797 OD2 ASP A 55 0.273 7.220 3.506 1.00 0.00 O ATOM 0 H ASP A 55 3.146 5.671 2.453 1.00 0.00 H new ATOM 0 HA ASP A 55 3.933 6.063 5.238 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.484 5.637 5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.898 7.257 5.375 1.00 0.00 H new ATOM 802 N ARG A 56 3.653 3.579 5.604 1.00 0.00 N ATOM 803 CA ARG A 56 3.698 2.120 5.697 1.00 0.00 C ATOM 804 C ARG A 56 2.454 1.611 6.414 1.00 0.00 C ATOM 805 O ARG A 56 2.145 2.042 7.527 1.00 0.00 O ATOM 806 CB ARG A 56 4.952 1.655 6.446 1.00 0.00 C ATOM 807 CG ARG A 56 4.966 0.159 6.742 1.00 0.00 C ATOM 808 CD ARG A 56 6.356 -0.321 7.132 1.00 0.00 C ATOM 809 NE ARG A 56 6.527 -0.392 8.583 1.00 0.00 N ATOM 810 CZ ARG A 56 7.638 -0.825 9.183 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.683 -1.223 8.462 1.00 0.00 N ATOM 812 NH2 ARG A 56 7.705 -0.859 10.509 1.00 0.00 N ATOM 0 H ARG A 56 4.017 4.067 6.422 1.00 0.00 H new ATOM 0 HA ARG A 56 3.731 1.714 4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.833 1.908 5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.029 2.204 7.385 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.265 -0.060 7.548 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.624 -0.389 5.864 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.534 -1.305 6.698 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.103 0.353 6.712 1.00 0.00 H new ATOM 0 HE ARG A 56 5.750 -0.092 9.172 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.639 -1.199 7.443 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.528 -1.553 8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.908 -0.554 11.068 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.553 -1.190 10.968 1.00 0.00 H new ATOM 826 N VAL A 57 1.741 0.704 5.759 1.00 0.00 N ATOM 827 CA VAL A 57 0.515 0.138 6.310 1.00 0.00 C ATOM 828 C VAL A 57 0.456 -1.372 6.089 1.00 0.00 C ATOM 829 O VAL A 57 1.252 -1.925 5.336 1.00 0.00 O ATOM 830 CB VAL A 57 -0.729 0.803 5.686 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.967 2.172 6.307 1.00 0.00 C ATOM 832 CG2 VAL A 57 -0.575 0.917 4.175 1.00 0.00 C ATOM 0 H VAL A 57 1.992 0.342 4.839 1.00 0.00 H new ATOM 0 HA VAL A 57 0.520 0.334 7.382 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.596 0.176 5.893 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.848 2.628 5.856 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.124 2.062 7.380 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.099 2.807 6.130 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.463 1.389 3.753 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.302 1.522 3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.454 -0.077 3.746 1.00 0.00 H new ATOM 842 N LYS A 58 -0.484 -2.033 6.758 1.00 0.00 N ATOM 843 CA LYS A 58 -0.638 -3.483 6.633 1.00 0.00 C ATOM 844 C LYS A 58 -1.808 -3.835 5.720 1.00 0.00 C ATOM 845 O LYS A 58 -2.836 -3.152 5.716 1.00 0.00 O ATOM 846 CB LYS A 58 -0.834 -4.127 8.007 1.00 0.00 C ATOM 847 CG LYS A 58 -1.686 -3.298 8.959 1.00 0.00 C ATOM 848 CD LYS A 58 -1.824 -3.970 10.317 1.00 0.00 C ATOM 849 CE LYS A 58 -0.464 -4.260 10.938 1.00 0.00 C ATOM 850 NZ LYS A 58 -0.510 -4.236 12.428 1.00 0.00 N ATOM 0 H LYS A 58 -1.150 -1.591 7.391 1.00 0.00 H new ATOM 0 HA LYS A 58 0.276 -3.875 6.188 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.298 -5.105 7.877 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.142 -4.296 8.461 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.238 -2.312 9.084 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.674 -3.146 8.525 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -2.400 -3.329 10.984 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -2.381 -4.900 10.209 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.114 -5.236 10.602 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.259 -3.524 10.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.437 -4.438 12.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.819 -3.297 12.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.180 -4.956 12.766 1.00 0.00 H new ATOM 864 N VAL A 59 -1.639 -4.903 4.942 1.00 0.00 N ATOM 865 CA VAL A 59 -2.671 -5.353 4.012 1.00 0.00 C ATOM 866 C VAL A 59 -2.769 -6.877 3.989 1.00 0.00 C ATOM 867 O VAL A 59 -1.756 -7.574 4.065 1.00 0.00 O ATOM 868 CB VAL A 59 -2.397 -4.855 2.578 1.00 0.00 C ATOM 869 CG1 VAL A 59 -3.575 -5.169 1.670 1.00 0.00 C ATOM 870 CG2 VAL A 59 -2.095 -3.363 2.567 1.00 0.00 C ATOM 0 H VAL A 59 -0.794 -5.474 4.938 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.612 -4.932 4.365 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.519 -5.379 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -3.364 -4.810 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -3.738 -6.246 1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -4.469 -4.676 2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.906 -3.038 1.544 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.948 -2.816 2.970 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.215 -3.165 3.179 1.00 0.00 H new ATOM 880 N LEU A 60 -3.994 -7.387 3.873 1.00 0.00 N ATOM 881 CA LEU A 60 -4.223 -8.826 3.826 1.00 0.00 C ATOM 882 C LEU A 60 -4.280 -9.309 2.377 1.00 0.00 C ATOM 883 O LEU A 60 -5.230 -9.008 1.651 1.00 0.00 O ATOM 884 CB LEU A 60 -5.522 -9.183 4.552 1.00 0.00 C ATOM 885 CG LEU A 60 -5.347 -9.662 5.995 1.00 0.00 C ATOM 886 CD1 LEU A 60 -6.523 -9.217 6.853 1.00 0.00 C ATOM 887 CD2 LEU A 60 -5.192 -11.176 6.042 1.00 0.00 C ATOM 0 H LEU A 60 -4.842 -6.823 3.810 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.394 -9.324 4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.173 -8.308 4.552 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.034 -9.961 3.986 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.439 -9.212 6.398 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.380 -9.567 7.875 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.586 -8.129 6.847 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.446 -9.636 6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.069 -11.497 7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.080 -11.646 5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.316 -11.470 5.464 1.00 0.00 H new ATOM 899 N ARG A 61 -3.248 -10.047 1.963 1.00 0.00 N ATOM 900 CA ARG A 61 -3.159 -10.572 0.597 1.00 0.00 C ATOM 901 C ARG A 61 -4.439 -11.303 0.184 1.00 0.00 C ATOM 902 O ARG A 61 -5.009 -12.067 0.965 1.00 0.00 O ATOM 903 CB ARG A 61 -1.953 -11.508 0.463 1.00 0.00 C ATOM 904 CG ARG A 61 -1.931 -12.635 1.485 1.00 0.00 C ATOM 905 CD ARG A 61 -0.534 -13.206 1.656 1.00 0.00 C ATOM 906 NE ARG A 61 -0.388 -13.925 2.921 1.00 0.00 N ATOM 907 CZ ARG A 61 -0.862 -15.155 3.142 1.00 0.00 C ATOM 908 NH1 ARG A 61 -1.517 -15.809 2.183 1.00 0.00 N ATOM 909 NH2 ARG A 61 -0.681 -15.732 4.327 1.00 0.00 N ATOM 0 H ARG A 61 -2.457 -10.296 2.557 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.031 -9.721 -0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.949 -11.939 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.039 -10.923 0.562 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.293 -12.265 2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.612 -13.426 1.171 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -0.314 -13.880 0.828 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.196 -12.398 1.612 1.00 0.00 H new ATOM 0 HE ARG A 61 0.106 -13.459 3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.659 -15.371 1.273 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.876 -16.747 2.359 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.181 -15.236 5.065 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.042 -16.671 4.498 1.00 0.00 H new