USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 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 CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.0305 X(o=-0.031,f=0) USER MOD Set 2.1: A 1 MET N :NH3+ 156:sc= -0.517 (180deg=-0.681) USER MOD Set 2.2: A 22 THR OG1 : rot -100:sc= -0.651 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : 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= 0.0334 USER MOD Single : A 35 HIS : no HD1:sc= -0.275 X(o=-0.28,f=-0.0069) 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 3.976 6.960 -3.885 1.00 0.00 N ATOM 2 CA MET A 1 3.472 6.012 -4.920 1.00 0.00 C ATOM 3 C MET A 1 3.520 4.561 -4.425 1.00 0.00 C ATOM 4 O MET A 1 2.500 3.871 -4.423 1.00 0.00 O ATOM 5 CB MET A 1 4.296 6.180 -6.210 1.00 0.00 C ATOM 6 CG MET A 1 5.803 6.254 -5.997 1.00 0.00 C ATOM 7 SD MET A 1 6.673 6.924 -7.429 1.00 0.00 S ATOM 8 CE MET A 1 8.026 5.759 -7.585 1.00 0.00 C ATOM 0 H1 MET A 1 4.313 7.829 -4.345 1.00 0.00 H new ATOM 0 H2 MET A 1 3.207 7.194 -3.225 1.00 0.00 H new ATOM 0 H3 MET A 1 4.759 6.519 -3.362 1.00 0.00 H new ATOM 0 HA MET A 1 2.427 6.244 -5.127 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.077 5.345 -6.876 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.969 7.087 -6.718 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.013 6.874 -5.126 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.185 5.257 -5.778 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.654 6.042 -8.430 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.621 5.768 -6.672 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.627 4.758 -7.748 1.00 0.00 H new ATOM 20 N ASN A 2 4.702 4.108 -4.000 1.00 0.00 N ATOM 21 CA ASN A 2 4.870 2.744 -3.498 1.00 0.00 C ATOM 22 C ASN A 2 5.326 2.754 -2.042 1.00 0.00 C ATOM 23 O ASN A 2 6.127 3.601 -1.640 1.00 0.00 O ATOM 24 CB ASN A 2 5.882 1.974 -4.351 1.00 0.00 C ATOM 25 CG ASN A 2 5.480 1.902 -5.811 1.00 0.00 C ATOM 26 OD1 ASN A 2 4.592 1.136 -6.186 1.00 0.00 O ATOM 27 ND2 ASN A 2 6.134 2.703 -6.645 1.00 0.00 N ATOM 0 H ASN A 2 5.556 4.666 -3.994 1.00 0.00 H new ATOM 0 HA ASN A 2 3.903 2.245 -3.560 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.858 2.452 -4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.989 0.963 -3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.907 2.699 -7.639 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.863 3.322 -6.291 1.00 0.00 H new ATOM 34 N VAL A 3 4.810 1.809 -1.255 1.00 0.00 N ATOM 35 CA VAL A 3 5.163 1.711 0.160 1.00 0.00 C ATOM 36 C VAL A 3 5.428 0.261 0.569 1.00 0.00 C ATOM 37 O VAL A 3 4.723 -0.656 0.142 1.00 0.00 O ATOM 38 CB VAL A 3 4.062 2.312 1.063 1.00 0.00 C ATOM 39 CG1 VAL A 3 3.831 3.778 0.722 1.00 0.00 C ATOM 40 CG2 VAL A 3 2.765 1.527 0.941 1.00 0.00 C ATOM 0 H VAL A 3 4.147 1.102 -1.574 1.00 0.00 H new ATOM 0 HA VAL A 3 6.078 2.288 0.296 1.00 0.00 H new ATOM 0 HB VAL A 3 4.402 2.245 2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.052 4.184 1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.755 4.337 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.520 3.865 -0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.008 1.972 1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.420 1.552 -0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.936 0.493 1.241 1.00 0.00 H new ATOM 50 N THR A 4 6.448 0.058 1.402 1.00 0.00 N ATOM 51 CA THR A 4 6.795 -1.282 1.864 1.00 0.00 C ATOM 52 C THR A 4 5.794 -1.748 2.914 1.00 0.00 C ATOM 53 O THR A 4 5.628 -1.106 3.954 1.00 0.00 O ATOM 54 CB THR A 4 8.213 -1.311 2.439 1.00 0.00 C ATOM 55 OG1 THR A 4 9.109 -0.600 1.601 1.00 0.00 O ATOM 56 CG2 THR A 4 8.761 -2.713 2.614 1.00 0.00 C ATOM 0 H THR A 4 7.044 0.800 1.768 1.00 0.00 H new ATOM 0 HA THR A 4 6.759 -1.959 1.010 1.00 0.00 H new ATOM 0 HB THR A 4 8.136 -0.844 3.421 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.010 -0.629 1.986 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.769 -2.661 3.025 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.120 -3.272 3.295 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.789 -3.216 1.647 1.00 0.00 H new ATOM 64 N VAL A 5 5.123 -2.858 2.628 1.00 0.00 N ATOM 65 CA VAL A 5 4.126 -3.403 3.538 1.00 0.00 C ATOM 66 C VAL A 5 4.529 -4.789 4.033 1.00 0.00 C ATOM 67 O VAL A 5 4.896 -5.660 3.242 1.00 0.00 O ATOM 68 CB VAL A 5 2.740 -3.484 2.864 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.110 -2.102 2.763 1.00 0.00 C ATOM 70 CG2 VAL A 5 2.849 -4.125 1.490 1.00 0.00 C ATOM 0 H VAL A 5 5.252 -3.398 1.772 1.00 0.00 H new ATOM 0 HA VAL A 5 4.067 -2.726 4.390 1.00 0.00 H new ATOM 0 HB VAL A 5 2.096 -4.109 3.483 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.134 -2.181 2.285 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.992 -1.682 3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.753 -1.452 2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.861 -4.173 1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.512 -3.530 0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.252 -5.133 1.590 1.00 0.00 H new ATOM 80 N GLU A 6 4.454 -4.991 5.344 1.00 0.00 N ATOM 81 CA GLU A 6 4.808 -6.274 5.934 1.00 0.00 C ATOM 82 C GLU A 6 3.644 -7.250 5.818 1.00 0.00 C ATOM 83 O GLU A 6 2.591 -7.051 6.426 1.00 0.00 O ATOM 84 CB GLU A 6 5.203 -6.097 7.401 1.00 0.00 C ATOM 85 CG GLU A 6 6.302 -7.046 7.857 1.00 0.00 C ATOM 86 CD GLU A 6 6.546 -6.982 9.354 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.565 -7.074 10.123 1.00 0.00 O ATOM 88 OE2 GLU A 6 7.720 -6.839 9.756 1.00 0.00 O ATOM 0 H GLU A 6 4.152 -4.285 6.015 1.00 0.00 H new ATOM 0 HA GLU A 6 5.661 -6.680 5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.534 -5.070 7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.323 -6.247 8.026 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.034 -8.066 7.580 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.226 -6.805 7.332 1.00 0.00 H new ATOM 95 N VAL A 7 3.843 -8.307 5.037 1.00 0.00 N ATOM 96 CA VAL A 7 2.814 -9.318 4.845 1.00 0.00 C ATOM 97 C VAL A 7 2.760 -10.252 6.047 1.00 0.00 C ATOM 98 O VAL A 7 3.795 -10.703 6.541 1.00 0.00 O ATOM 99 CB VAL A 7 3.038 -10.139 3.555 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.900 -9.251 2.326 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.397 -10.829 3.573 1.00 0.00 C ATOM 0 H VAL A 7 4.709 -8.484 4.527 1.00 0.00 H new ATOM 0 HA VAL A 7 1.863 -8.794 4.744 1.00 0.00 H new ATOM 0 HB VAL A 7 2.271 -10.912 3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.061 -9.846 1.427 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.900 -8.818 2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.640 -8.452 2.369 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.528 -11.399 2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.185 -10.079 3.650 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.452 -11.502 4.428 1.00 0.00 H new ATOM 111 N VAL A 8 1.550 -10.526 6.523 1.00 0.00 N ATOM 112 CA VAL A 8 1.370 -11.397 7.682 1.00 0.00 C ATOM 113 C VAL A 8 2.013 -12.762 7.431 1.00 0.00 C ATOM 114 O VAL A 8 1.661 -13.464 6.481 1.00 0.00 O ATOM 115 CB VAL A 8 -0.125 -11.581 8.030 1.00 0.00 C ATOM 116 CG1 VAL A 8 -0.296 -12.506 9.227 1.00 0.00 C ATOM 117 CG2 VAL A 8 -0.780 -10.232 8.297 1.00 0.00 C ATOM 0 H VAL A 8 0.683 -10.161 6.128 1.00 0.00 H new ATOM 0 HA VAL A 8 1.860 -10.917 8.529 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.618 -12.042 7.174 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.357 -12.619 9.451 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.132 -13.482 8.997 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.214 -12.081 10.091 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.832 -10.380 8.540 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.279 -9.744 9.133 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.698 -9.605 7.409 1.00 0.00 H new ATOM 127 N GLY A 9 2.973 -13.114 8.286 1.00 0.00 N ATOM 128 CA GLY A 9 3.679 -14.375 8.149 1.00 0.00 C ATOM 129 C GLY A 9 5.172 -14.165 7.960 1.00 0.00 C ATOM 130 O GLY A 9 5.854 -13.688 8.869 1.00 0.00 O ATOM 0 H GLY A 9 3.274 -12.543 9.075 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.507 -14.987 9.035 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.278 -14.926 7.298 1.00 0.00 H new ATOM 134 N GLU A 10 5.680 -14.519 6.777 1.00 0.00 N ATOM 135 CA GLU A 10 7.102 -14.361 6.471 1.00 0.00 C ATOM 136 C GLU A 10 7.315 -13.455 5.254 1.00 0.00 C ATOM 137 O GLU A 10 6.412 -13.284 4.430 1.00 0.00 O ATOM 138 CB GLU A 10 7.745 -15.728 6.220 1.00 0.00 C ATOM 139 CG GLU A 10 7.797 -16.618 7.455 1.00 0.00 C ATOM 140 CD GLU A 10 9.128 -17.329 7.619 1.00 0.00 C ATOM 141 OE1 GLU A 10 9.551 -18.029 6.673 1.00 0.00 O ATOM 142 OE2 GLU A 10 9.747 -17.189 8.695 1.00 0.00 O ATOM 0 H GLU A 10 5.128 -14.916 6.017 1.00 0.00 H new ATOM 0 HA GLU A 10 7.577 -13.891 7.332 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.189 -16.242 5.436 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.759 -15.580 5.847 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.603 -16.013 8.341 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.000 -17.360 7.395 1.00 0.00 H new ATOM 149 N GLU A 11 8.526 -12.894 5.145 1.00 0.00 N ATOM 150 CA GLU A 11 8.900 -12.015 4.028 1.00 0.00 C ATOM 151 C GLU A 11 8.144 -10.682 4.050 1.00 0.00 C ATOM 152 O GLU A 11 7.108 -10.546 4.702 1.00 0.00 O ATOM 153 CB GLU A 11 8.667 -12.721 2.686 1.00 0.00 C ATOM 154 CG GLU A 11 9.929 -13.311 2.074 1.00 0.00 C ATOM 155 CD GLU A 11 9.723 -13.774 0.643 1.00 0.00 C ATOM 156 OE1 GLU A 11 9.203 -12.982 -0.172 1.00 0.00 O ATOM 157 OE2 GLU A 11 10.082 -14.931 0.337 1.00 0.00 O ATOM 0 H GLU A 11 9.272 -13.035 5.826 1.00 0.00 H new ATOM 0 HA GLU A 11 9.961 -11.793 4.146 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.937 -13.518 2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.232 -12.010 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.724 -12.565 2.100 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.263 -14.153 2.680 1.00 0.00 H new ATOM 164 N THR A 12 8.683 -9.703 3.314 1.00 0.00 N ATOM 165 CA THR A 12 8.086 -8.369 3.211 1.00 0.00 C ATOM 166 C THR A 12 7.918 -7.978 1.740 1.00 0.00 C ATOM 167 O THR A 12 8.822 -8.197 0.932 1.00 0.00 O ATOM 168 CB THR A 12 8.948 -7.330 3.939 1.00 0.00 C ATOM 169 OG1 THR A 12 9.420 -7.840 5.176 1.00 0.00 O ATOM 170 CG2 THR A 12 8.210 -6.041 4.228 1.00 0.00 C ATOM 0 H THR A 12 9.542 -9.814 2.775 1.00 0.00 H new ATOM 0 HA THR A 12 7.105 -8.394 3.685 1.00 0.00 H new ATOM 0 HB THR A 12 9.774 -7.117 3.261 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.969 -7.161 5.622 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.875 -5.349 4.744 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.877 -5.594 3.291 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.345 -6.250 4.857 1.00 0.00 H new ATOM 178 N SER A 13 6.757 -7.418 1.394 1.00 0.00 N ATOM 179 CA SER A 13 6.476 -7.024 0.012 1.00 0.00 C ATOM 180 C SER A 13 6.165 -5.532 -0.106 1.00 0.00 C ATOM 181 O SER A 13 5.847 -4.871 0.882 1.00 0.00 O ATOM 182 CB SER A 13 5.303 -7.842 -0.537 1.00 0.00 C ATOM 183 OG SER A 13 5.747 -9.074 -1.080 1.00 0.00 O ATOM 0 H SER A 13 5.999 -7.228 2.049 1.00 0.00 H new ATOM 0 HA SER A 13 7.373 -7.224 -0.574 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.584 -8.031 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.784 -7.269 -1.305 1.00 0.00 H new ATOM 0 HG SER A 13 4.978 -9.577 -1.422 1.00 0.00 H new ATOM 189 N GLU A 14 6.249 -5.012 -1.332 1.00 0.00 N ATOM 190 CA GLU A 14 5.965 -3.604 -1.593 1.00 0.00 C ATOM 191 C GLU A 14 4.607 -3.462 -2.275 1.00 0.00 C ATOM 192 O GLU A 14 4.368 -4.044 -3.334 1.00 0.00 O ATOM 193 CB GLU A 14 7.064 -2.980 -2.456 1.00 0.00 C ATOM 194 CG GLU A 14 8.472 -3.282 -1.963 1.00 0.00 C ATOM 195 CD GLU A 14 9.395 -3.742 -3.075 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.737 -2.914 -3.945 1.00 0.00 O ATOM 197 OE2 GLU A 14 9.777 -4.932 -3.075 1.00 0.00 O ATOM 0 H GLU A 14 6.512 -5.548 -2.159 1.00 0.00 H new ATOM 0 HA GLU A 14 5.939 -3.074 -0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.961 -3.342 -3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.922 -1.900 -2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.889 -2.389 -1.497 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.426 -4.052 -1.193 1.00 0.00 H new ATOM 204 N VAL A 15 3.717 -2.701 -1.645 1.00 0.00 N ATOM 205 CA VAL A 15 2.367 -2.490 -2.162 1.00 0.00 C ATOM 206 C VAL A 15 1.995 -1.008 -2.131 1.00 0.00 C ATOM 207 O VAL A 15 2.480 -0.258 -1.286 1.00 0.00 O ATOM 208 CB VAL A 15 1.338 -3.302 -1.343 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.081 -3.071 -1.846 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.684 -4.784 -1.375 1.00 0.00 C ATOM 0 H VAL A 15 3.908 -2.216 -0.768 1.00 0.00 H new ATOM 0 HA VAL A 15 2.350 -2.833 -3.196 1.00 0.00 H new ATOM 0 HB VAL A 15 1.383 -2.955 -0.311 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.779 -3.657 -1.248 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.330 -2.013 -1.761 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.151 -3.377 -2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.950 -5.342 -0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.675 -5.138 -2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.676 -4.935 -0.948 1.00 0.00 H new ATOM 220 N ALA A 16 1.125 -0.591 -3.049 1.00 0.00 N ATOM 221 CA ALA A 16 0.693 0.801 -3.107 1.00 0.00 C ATOM 222 C ALA A 16 -0.466 1.044 -2.147 1.00 0.00 C ATOM 223 O ALA A 16 -1.300 0.164 -1.933 1.00 0.00 O ATOM 224 CB ALA A 16 0.302 1.182 -4.527 1.00 0.00 C ATOM 0 H ALA A 16 0.708 -1.194 -3.758 1.00 0.00 H new ATOM 0 HA ALA A 16 1.528 1.431 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.017 2.224 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.159 1.051 -5.188 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.516 0.545 -4.863 1.00 0.00 H new ATOM 230 N VAL A 17 -0.507 2.241 -1.570 1.00 0.00 N ATOM 231 CA VAL A 17 -1.565 2.601 -0.620 1.00 0.00 C ATOM 232 C VAL A 17 -2.436 3.740 -1.144 1.00 0.00 C ATOM 233 O VAL A 17 -2.044 4.474 -2.052 1.00 0.00 O ATOM 234 CB VAL A 17 -0.997 3.025 0.755 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.608 1.808 1.580 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.186 3.966 0.591 1.00 0.00 C ATOM 0 H VAL A 17 0.176 2.979 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.167 1.700 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.781 3.561 1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.211 2.132 2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.486 1.182 1.742 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.152 1.236 1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.565 4.248 1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.974 3.466 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.132 4.860 0.054 1.00 0.00 H new ATOM 246 N ASP A 18 -3.623 3.878 -0.552 1.00 0.00 N ATOM 247 CA ASP A 18 -4.565 4.925 -0.938 1.00 0.00 C ATOM 248 C ASP A 18 -4.152 6.272 -0.351 1.00 0.00 C ATOM 249 O ASP A 18 -4.319 7.314 -0.987 1.00 0.00 O ATOM 250 CB ASP A 18 -5.980 4.563 -0.481 1.00 0.00 C ATOM 251 CG ASP A 18 -6.742 3.775 -1.529 1.00 0.00 C ATOM 252 OD1 ASP A 18 -6.284 2.670 -1.892 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.799 4.260 -1.986 1.00 0.00 O ATOM 0 H ASP A 18 -3.954 3.274 0.200 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.555 5.006 -2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.924 3.980 0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.528 5.476 -0.247 1.00 0.00 H new ATOM 258 N ASP A 19 -3.605 6.241 0.866 1.00 0.00 N ATOM 259 CA ASP A 19 -3.156 7.459 1.540 1.00 0.00 C ATOM 260 C ASP A 19 -2.005 8.128 0.778 1.00 0.00 C ATOM 261 O ASP A 19 -1.757 9.323 0.951 1.00 0.00 O ATOM 262 CB ASP A 19 -2.721 7.143 2.973 1.00 0.00 C ATOM 263 CG ASP A 19 -2.712 8.372 3.860 1.00 0.00 C ATOM 264 OD1 ASP A 19 -3.807 8.857 4.217 1.00 0.00 O ATOM 265 OD2 ASP A 19 -1.610 8.848 4.203 1.00 0.00 O ATOM 0 H ASP A 19 -3.463 5.386 1.404 1.00 0.00 H new ATOM 0 HA ASP A 19 -3.995 8.154 1.565 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.393 6.397 3.397 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.724 6.702 2.958 1.00 0.00 H new ATOM 270 N ASP A 20 -1.306 7.351 -0.062 1.00 0.00 N ATOM 271 CA ASP A 20 -0.183 7.865 -0.851 1.00 0.00 C ATOM 272 C ASP A 20 -0.541 9.195 -1.520 1.00 0.00 C ATOM 273 O ASP A 20 0.190 10.178 -1.392 1.00 0.00 O ATOM 274 CB ASP A 20 0.233 6.845 -1.924 1.00 0.00 C ATOM 275 CG ASP A 20 1.568 6.178 -1.636 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.536 6.893 -1.302 1.00 0.00 O ATOM 277 OD2 ASP A 20 1.653 4.939 -1.767 1.00 0.00 O ATOM 0 H ASP A 20 -1.502 6.361 -0.211 1.00 0.00 H new ATOM 0 HA ASP A 20 0.651 8.031 -0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.538 6.079 -2.005 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.287 7.346 -2.890 1.00 0.00 H new ATOM 282 N GLY A 21 -1.670 9.218 -2.236 1.00 0.00 N ATOM 283 CA GLY A 21 -2.095 10.437 -2.910 1.00 0.00 C ATOM 284 C GLY A 21 -1.503 10.601 -4.302 1.00 0.00 C ATOM 285 O GLY A 21 -1.922 11.476 -5.062 1.00 0.00 O ATOM 0 H GLY A 21 -2.292 8.419 -2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.182 10.441 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.814 11.296 -2.301 1.00 0.00 H new ATOM 289 N THR A 22 -0.517 9.774 -4.624 1.00 0.00 N ATOM 290 CA THR A 22 0.155 9.836 -5.921 1.00 0.00 C ATOM 291 C THR A 22 -0.580 9.012 -6.984 1.00 0.00 C ATOM 292 O THR A 22 -1.605 8.388 -6.706 1.00 0.00 O ATOM 293 CB THR A 22 1.609 9.356 -5.792 1.00 0.00 C ATOM 294 OG1 THR A 22 1.757 8.457 -4.703 1.00 0.00 O ATOM 295 CG2 THR A 22 2.595 10.489 -5.593 1.00 0.00 C ATOM 0 H THR A 22 -0.161 9.047 -4.003 1.00 0.00 H new ATOM 0 HA THR A 22 0.147 10.877 -6.245 1.00 0.00 H new ATOM 0 HB THR A 22 1.831 8.860 -6.737 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.131 8.934 -3.933 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.603 10.083 -5.509 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.546 11.167 -6.445 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.346 11.033 -4.682 1.00 0.00 H new ATOM 303 N TYR A 23 -0.043 9.030 -8.209 1.00 0.00 N ATOM 304 CA TYR A 23 -0.635 8.302 -9.338 1.00 0.00 C ATOM 305 C TYR A 23 -0.779 6.810 -9.038 1.00 0.00 C ATOM 306 O TYR A 23 -1.715 6.168 -9.515 1.00 0.00 O ATOM 307 CB TYR A 23 0.208 8.493 -10.603 1.00 0.00 C ATOM 308 CG TYR A 23 0.483 9.944 -10.942 1.00 0.00 C ATOM 309 CD1 TYR A 23 -0.550 10.809 -11.284 1.00 0.00 C ATOM 310 CD2 TYR A 23 1.778 10.447 -10.922 1.00 0.00 C ATOM 311 CE1 TYR A 23 -0.300 12.133 -11.594 1.00 0.00 C ATOM 312 CE2 TYR A 23 2.036 11.769 -11.228 1.00 0.00 C ATOM 313 CZ TYR A 23 0.995 12.607 -11.566 1.00 0.00 C ATOM 314 OH TYR A 23 1.250 13.924 -11.875 1.00 0.00 O ATOM 0 H TYR A 23 0.806 9.544 -8.445 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.631 8.714 -9.500 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.158 7.973 -10.477 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.304 8.024 -11.443 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.565 10.441 -11.308 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.597 9.793 -10.663 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.114 12.792 -11.857 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.048 12.144 -11.203 1.00 0.00 H new ATOM 0 HH TYR A 23 2.212 14.096 -11.807 1.00 0.00 H new ATOM 324 N ALA A 24 0.147 6.263 -8.249 1.00 0.00 N ATOM 325 CA ALA A 24 0.109 4.846 -7.892 1.00 0.00 C ATOM 326 C ALA A 24 -1.228 4.471 -7.249 1.00 0.00 C ATOM 327 O ALA A 24 -1.737 3.370 -7.463 1.00 0.00 O ATOM 328 CB ALA A 24 1.251 4.502 -6.953 1.00 0.00 C ATOM 0 H ALA A 24 0.930 6.779 -7.847 1.00 0.00 H new ATOM 0 HA ALA A 24 0.219 4.270 -8.811 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.206 3.443 -6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.201 4.718 -7.441 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.167 5.098 -6.044 1.00 0.00 H new ATOM 334 N ASP A 25 -1.793 5.391 -6.463 1.00 0.00 N ATOM 335 CA ASP A 25 -3.075 5.150 -5.800 1.00 0.00 C ATOM 336 C ASP A 25 -4.203 5.012 -6.825 1.00 0.00 C ATOM 337 O ASP A 25 -5.040 4.112 -6.726 1.00 0.00 O ATOM 338 CB ASP A 25 -3.387 6.290 -4.820 1.00 0.00 C ATOM 339 CG ASP A 25 -4.794 6.217 -4.244 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.311 5.095 -4.057 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.379 7.287 -3.983 1.00 0.00 O ATOM 0 H ASP A 25 -1.384 6.306 -6.271 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.002 4.215 -5.245 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.665 6.266 -4.003 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.259 7.245 -5.331 1.00 0.00 H new ATOM 346 N LEU A 26 -4.212 5.908 -7.814 1.00 0.00 N ATOM 347 CA LEU A 26 -5.230 5.891 -8.863 1.00 0.00 C ATOM 348 C LEU A 26 -5.085 4.657 -9.754 1.00 0.00 C ATOM 349 O LEU A 26 -6.076 4.002 -10.081 1.00 0.00 O ATOM 350 CB LEU A 26 -5.137 7.167 -9.713 1.00 0.00 C ATOM 351 CG LEU A 26 -6.472 7.725 -10.225 1.00 0.00 C ATOM 352 CD1 LEU A 26 -7.217 6.683 -11.050 1.00 0.00 C ATOM 353 CD2 LEU A 26 -7.334 8.210 -9.065 1.00 0.00 C ATOM 0 H LEU A 26 -3.524 6.655 -7.909 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.208 5.851 -8.383 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.644 7.939 -9.123 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.496 6.964 -10.571 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.256 8.576 -10.871 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.160 7.103 -11.401 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.608 6.393 -11.906 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.417 5.806 -10.434 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.276 8.602 -9.450 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.536 7.379 -8.389 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.808 8.997 -8.525 1.00 0.00 H new ATOM 365 N VAL A 27 -3.849 4.341 -10.146 1.00 0.00 N ATOM 366 CA VAL A 27 -3.598 3.180 -11.003 1.00 0.00 C ATOM 367 C VAL A 27 -3.941 1.871 -10.289 1.00 0.00 C ATOM 368 O VAL A 27 -4.464 0.942 -10.906 1.00 0.00 O ATOM 369 CB VAL A 27 -2.137 3.131 -11.509 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.155 2.984 -10.357 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.956 2.002 -12.515 1.00 0.00 C ATOM 0 H VAL A 27 -3.014 4.866 -9.887 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.253 3.293 -11.867 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.926 4.077 -12.007 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.138 2.953 -10.748 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.258 3.832 -9.681 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.364 2.061 -9.816 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.922 1.984 -12.859 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.198 1.050 -12.041 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.619 2.163 -13.365 1.00 0.00 H new ATOM 381 N ARG A 28 -3.654 1.806 -8.988 1.00 0.00 N ATOM 382 CA ARG A 28 -3.947 0.610 -8.201 1.00 0.00 C ATOM 383 C ARG A 28 -5.453 0.350 -8.140 1.00 0.00 C ATOM 384 O ARG A 28 -5.886 -0.801 -8.138 1.00 0.00 O ATOM 385 CB ARG A 28 -3.368 0.731 -6.788 1.00 0.00 C ATOM 386 CG ARG A 28 -2.168 -0.172 -6.546 1.00 0.00 C ATOM 387 CD ARG A 28 -0.996 0.202 -7.443 1.00 0.00 C ATOM 388 NE ARG A 28 -0.526 -0.932 -8.241 1.00 0.00 N ATOM 389 CZ ARG A 28 0.704 -1.027 -8.759 1.00 0.00 C ATOM 390 NH1 ARG A 28 1.595 -0.056 -8.576 1.00 0.00 N ATOM 391 NH2 ARG A 28 1.042 -2.098 -9.469 1.00 0.00 N ATOM 0 H ARG A 28 -3.221 2.564 -8.460 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.473 -0.238 -8.695 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.076 1.766 -6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.146 0.491 -6.063 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.864 -0.103 -5.501 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.450 -1.209 -6.728 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.294 1.013 -8.108 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.177 0.577 -6.830 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.177 -1.698 -8.413 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.343 0.772 -8.036 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.530 -0.140 -8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.364 -2.846 -9.618 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.979 -2.173 -9.865 1.00 0.00 H new ATOM 405 N ALA A 29 -6.247 1.425 -8.090 1.00 0.00 N ATOM 406 CA ALA A 29 -7.707 1.306 -8.033 1.00 0.00 C ATOM 407 C ALA A 29 -8.261 0.482 -9.199 1.00 0.00 C ATOM 408 O ALA A 29 -9.336 -0.108 -9.087 1.00 0.00 O ATOM 409 CB ALA A 29 -8.356 2.681 -8.009 1.00 0.00 C ATOM 0 H ALA A 29 -5.903 2.385 -8.088 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.951 0.780 -7.110 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.440 2.571 -7.967 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.012 3.230 -7.132 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -8.082 3.229 -8.911 1.00 0.00 H new ATOM 415 N VAL A 30 -7.525 0.432 -10.314 1.00 0.00 N ATOM 416 CA VAL A 30 -7.960 -0.342 -11.476 1.00 0.00 C ATOM 417 C VAL A 30 -7.631 -1.833 -11.297 1.00 0.00 C ATOM 418 O VAL A 30 -7.892 -2.642 -12.190 1.00 0.00 O ATOM 419 CB VAL A 30 -7.301 0.178 -12.774 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.906 -0.499 -13.996 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.437 1.693 -12.876 1.00 0.00 C ATOM 0 H VAL A 30 -6.634 0.914 -10.434 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.040 -0.222 -11.558 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.240 -0.069 -12.739 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.427 -0.118 -14.898 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.750 -1.576 -13.930 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.975 -0.289 -14.036 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.967 2.039 -13.796 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.493 1.964 -12.884 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.949 2.161 -12.021 1.00 0.00 H new ATOM 431 N ASP A 31 -7.072 -2.192 -10.131 1.00 0.00 N ATOM 432 CA ASP A 31 -6.721 -3.574 -9.824 1.00 0.00 C ATOM 433 C ASP A 31 -5.854 -4.185 -10.924 1.00 0.00 C ATOM 434 O ASP A 31 -6.285 -5.083 -11.651 1.00 0.00 O ATOM 435 CB ASP A 31 -7.985 -4.405 -9.597 1.00 0.00 C ATOM 436 CG ASP A 31 -7.718 -5.645 -8.766 1.00 0.00 C ATOM 437 OD1 ASP A 31 -7.162 -6.620 -9.315 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.059 -5.639 -7.566 1.00 0.00 O ATOM 0 H ASP A 31 -6.855 -1.533 -9.384 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.134 -3.579 -8.905 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.736 -3.791 -9.099 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.402 -4.699 -10.560 1.00 0.00 H new ATOM 443 N LEU A 32 -4.626 -3.686 -11.038 1.00 0.00 N ATOM 444 CA LEU A 32 -3.690 -4.176 -12.046 1.00 0.00 C ATOM 445 C LEU A 32 -2.317 -4.460 -11.432 1.00 0.00 C ATOM 446 O LEU A 32 -1.286 -4.206 -12.058 1.00 0.00 O ATOM 447 CB LEU A 32 -3.547 -3.158 -13.183 1.00 0.00 C ATOM 448 CG LEU A 32 -4.851 -2.518 -13.664 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.565 -1.195 -14.355 1.00 0.00 C ATOM 450 CD2 LEU A 32 -5.599 -3.461 -14.597 1.00 0.00 C ATOM 0 H LEU A 32 -4.256 -2.943 -10.445 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.090 -5.108 -12.446 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.874 -2.366 -12.855 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.071 -3.651 -14.030 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.483 -2.326 -12.797 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.501 -0.751 -14.692 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.073 -0.518 -13.656 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.915 -1.366 -15.213 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.523 -2.988 -14.928 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.976 -3.686 -15.463 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.834 -4.385 -14.069 1.00 0.00 H new ATOM 462 N SER A 33 -2.302 -4.986 -10.206 1.00 0.00 N ATOM 463 CA SER A 33 -1.047 -5.297 -9.529 1.00 0.00 C ATOM 464 C SER A 33 -0.807 -6.806 -9.487 1.00 0.00 C ATOM 465 O SER A 33 -1.709 -7.574 -9.153 1.00 0.00 O ATOM 466 CB SER A 33 -1.043 -4.718 -8.108 1.00 0.00 C ATOM 467 OG SER A 33 -1.997 -5.362 -7.281 1.00 0.00 O ATOM 0 H SER A 33 -3.140 -5.204 -9.667 1.00 0.00 H new ATOM 0 HA SER A 33 -0.237 -4.838 -10.096 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.050 -4.827 -7.672 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.257 -3.650 -8.149 1.00 0.00 H new ATOM 0 HG SER A 33 -1.968 -4.971 -6.383 1.00 0.00 H new ATOM 473 N PRO A 34 0.423 -7.252 -9.826 1.00 0.00 N ATOM 474 CA PRO A 34 0.782 -8.678 -9.823 1.00 0.00 C ATOM 475 C PRO A 34 0.532 -9.340 -8.466 1.00 0.00 C ATOM 476 O PRO A 34 0.188 -10.520 -8.397 1.00 0.00 O ATOM 477 CB PRO A 34 2.281 -8.677 -10.146 1.00 0.00 C ATOM 478 CG PRO A 34 2.525 -7.382 -10.839 1.00 0.00 C ATOM 479 CD PRO A 34 1.559 -6.402 -10.236 1.00 0.00 C ATOM 0 HA PRO A 34 0.181 -9.245 -10.534 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.880 -8.758 -9.239 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.548 -9.521 -10.782 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.554 -7.052 -10.699 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.365 -7.478 -11.913 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.996 -5.878 -9.386 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.254 -5.643 -10.956 1.00 0.00 H new ATOM 487 N HIS A 35 0.707 -8.568 -7.391 1.00 0.00 N ATOM 488 CA HIS A 35 0.496 -9.074 -6.034 1.00 0.00 C ATOM 489 C HIS A 35 -0.993 -9.097 -5.684 1.00 0.00 C ATOM 490 O HIS A 35 -1.476 -10.045 -5.061 1.00 0.00 O ATOM 491 CB HIS A 35 1.253 -8.216 -5.012 1.00 0.00 C ATOM 492 CG HIS A 35 2.724 -8.098 -5.285 1.00 0.00 C ATOM 493 ND1 HIS A 35 3.691 -8.593 -4.435 1.00 0.00 N ATOM 494 CD2 HIS A 35 3.391 -7.533 -6.320 1.00 0.00 C ATOM 495 CE1 HIS A 35 4.887 -8.337 -4.935 1.00 0.00 C ATOM 496 NE2 HIS A 35 4.732 -7.696 -6.079 1.00 0.00 N ATOM 0 H HIS A 35 0.994 -7.590 -7.435 1.00 0.00 H new ATOM 0 HA HIS A 35 0.881 -10.093 -5.997 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.816 -7.218 -4.996 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.111 -8.642 -4.019 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.949 -7.045 -7.176 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.831 -8.606 -4.485 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.487 -7.374 -6.685 1.00 0.00 H new ATOM 505 N GLU A 36 -1.709 -8.043 -6.090 1.00 0.00 N ATOM 506 CA GLU A 36 -3.142 -7.919 -5.828 1.00 0.00 C ATOM 507 C GLU A 36 -3.449 -8.072 -4.338 1.00 0.00 C ATOM 508 O GLU A 36 -4.027 -9.073 -3.908 1.00 0.00 O ATOM 509 CB GLU A 36 -3.932 -8.947 -6.646 1.00 0.00 C ATOM 510 CG GLU A 36 -5.277 -8.426 -7.135 1.00 0.00 C ATOM 511 CD GLU A 36 -6.337 -9.508 -7.225 1.00 0.00 C ATOM 512 OE1 GLU A 36 -6.473 -10.295 -6.263 1.00 0.00 O ATOM 513 OE2 GLU A 36 -7.036 -9.567 -8.258 1.00 0.00 O ATOM 0 H GLU A 36 -1.312 -7.258 -6.606 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.451 -6.919 -6.134 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.335 -9.253 -7.505 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.095 -9.837 -6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.623 -7.642 -6.461 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.148 -7.969 -8.116 1.00 0.00 H new ATOM 520 N VAL A 37 -3.058 -7.067 -3.553 1.00 0.00 N ATOM 521 CA VAL A 37 -3.295 -7.088 -2.113 1.00 0.00 C ATOM 522 C VAL A 37 -3.944 -5.786 -1.648 1.00 0.00 C ATOM 523 O VAL A 37 -3.669 -4.716 -2.195 1.00 0.00 O ATOM 524 CB VAL A 37 -1.989 -7.313 -1.321 1.00 0.00 C ATOM 525 CG1 VAL A 37 -1.443 -8.712 -1.562 1.00 0.00 C ATOM 526 CG2 VAL A 37 -0.954 -6.259 -1.682 1.00 0.00 C ATOM 0 H VAL A 37 -2.578 -6.233 -3.890 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.969 -7.922 -1.917 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.215 -7.218 -0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.523 -8.846 -0.993 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.179 -9.450 -1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.236 -8.844 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.041 -6.435 -1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.734 -6.315 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.344 -5.269 -1.444 1.00 0.00 H new ATOM 536 N THR A 38 -4.804 -5.884 -0.635 1.00 0.00 N ATOM 537 CA THR A 38 -5.492 -4.714 -0.095 1.00 0.00 C ATOM 538 C THR A 38 -4.762 -4.170 1.131 1.00 0.00 C ATOM 539 O THR A 38 -4.647 -4.852 2.151 1.00 0.00 O ATOM 540 CB THR A 38 -6.939 -5.064 0.266 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.600 -5.665 -0.832 1.00 0.00 O ATOM 542 CG2 THR A 38 -7.757 -3.863 0.692 1.00 0.00 C ATOM 0 H THR A 38 -5.040 -6.762 -0.172 1.00 0.00 H new ATOM 0 HA THR A 38 -5.497 -3.941 -0.863 1.00 0.00 H new ATOM 0 HB THR A 38 -6.867 -5.753 1.108 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.522 -5.882 -0.580 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.771 -4.181 0.934 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.301 -3.405 1.570 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.788 -3.137 -0.121 1.00 0.00 H new ATOM 550 N VAL A 39 -4.274 -2.936 1.021 1.00 0.00 N ATOM 551 CA VAL A 39 -3.557 -2.290 2.115 1.00 0.00 C ATOM 552 C VAL A 39 -4.377 -1.144 2.704 1.00 0.00 C ATOM 553 O VAL A 39 -4.954 -0.339 1.968 1.00 0.00 O ATOM 554 CB VAL A 39 -2.183 -1.755 1.650 1.00 0.00 C ATOM 555 CG1 VAL A 39 -2.350 -0.660 0.606 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.367 -1.254 2.835 1.00 0.00 C ATOM 0 H VAL A 39 -4.363 -2.363 0.182 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.396 -3.046 2.884 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.639 -2.580 1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.369 -0.301 0.296 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.880 -1.059 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.920 0.165 1.032 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.405 -0.883 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.906 -0.449 3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.205 -2.072 3.537 1.00 0.00 H new ATOM 566 N LEU A 40 -4.423 -1.073 4.032 1.00 0.00 N ATOM 567 CA LEU A 40 -5.174 -0.018 4.713 1.00 0.00 C ATOM 568 C LEU A 40 -4.232 1.019 5.321 1.00 0.00 C ATOM 569 O LEU A 40 -3.073 0.724 5.594 1.00 0.00 O ATOM 570 CB LEU A 40 -6.065 -0.618 5.807 1.00 0.00 C ATOM 571 CG LEU A 40 -5.320 -1.382 6.909 1.00 0.00 C ATOM 572 CD1 LEU A 40 -5.669 -0.823 8.281 1.00 0.00 C ATOM 573 CD2 LEU A 40 -5.639 -2.869 6.838 1.00 0.00 C ATOM 0 H LEU A 40 -3.953 -1.728 4.656 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.802 0.478 3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.638 0.186 6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.782 -1.293 5.340 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.249 -1.253 6.751 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.130 -1.379 9.048 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.386 0.228 8.328 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.742 -0.918 8.450 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.102 -3.395 7.627 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.711 -3.018 6.968 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.333 -3.261 5.868 1.00 0.00 H new ATOM 585 N VAL A 41 -4.739 2.233 5.534 1.00 0.00 N ATOM 586 CA VAL A 41 -3.936 3.304 6.120 1.00 0.00 C ATOM 587 C VAL A 41 -4.675 3.966 7.278 1.00 0.00 C ATOM 588 O VAL A 41 -5.820 4.398 7.129 1.00 0.00 O ATOM 589 CB VAL A 41 -3.565 4.382 5.078 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.784 5.517 5.731 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.769 3.771 3.935 1.00 0.00 C ATOM 0 H VAL A 41 -5.698 2.498 5.310 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.019 2.843 6.485 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.488 4.794 4.670 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.533 6.265 4.979 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.392 5.976 6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.868 5.122 6.171 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.517 4.546 3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.853 3.328 4.326 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.366 3.000 3.448 1.00 0.00 H new ATOM 759 N GLU A 53 5.021 11.107 0.746 1.00 0.00 N ATOM 760 CA GLU A 53 4.036 10.728 1.761 1.00 0.00 C ATOM 761 C GLU A 53 3.790 9.219 1.747 1.00 0.00 C ATOM 762 O GLU A 53 2.810 8.742 1.172 1.00 0.00 O ATOM 763 CB GLU A 53 2.713 11.477 1.547 1.00 0.00 C ATOM 764 CG GLU A 53 2.878 12.967 1.275 1.00 0.00 C ATOM 765 CD GLU A 53 2.766 13.311 -0.200 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.760 12.917 -0.829 1.00 0.00 O ATOM 767 OE2 GLU A 53 3.686 13.970 -0.726 1.00 0.00 O ATOM 0 HA GLU A 53 4.441 11.006 2.734 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.182 11.023 0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 53 2.087 11.347 2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 53 2.120 13.519 1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.849 13.295 1.647 1.00 0.00 H new ATOM 774 N VAL A 54 4.691 8.473 2.384 1.00 0.00 N ATOM 775 CA VAL A 54 4.577 7.019 2.446 1.00 0.00 C ATOM 776 C VAL A 54 4.199 6.549 3.848 1.00 0.00 C ATOM 777 O VAL A 54 4.361 7.279 4.829 1.00 0.00 O ATOM 778 CB VAL A 54 5.894 6.331 2.034 1.00 0.00 C ATOM 779 CG1 VAL A 54 6.141 6.485 0.539 1.00 0.00 C ATOM 780 CG2 VAL A 54 7.064 6.889 2.835 1.00 0.00 C ATOM 0 H VAL A 54 5.507 8.852 2.864 1.00 0.00 H new ATOM 0 HA VAL A 54 3.790 6.741 1.746 1.00 0.00 H new ATOM 0 HB VAL A 54 5.806 5.267 2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.076 5.992 0.272 1.00 0.00 H new ATOM 0 HG12 VAL A 54 5.319 6.030 -0.014 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.205 7.544 0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.984 6.391 2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.153 7.960 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.893 6.716 3.898 1.00 0.00 H new ATOM 790 N ASP A 55 3.705 5.316 3.930 1.00 0.00 N ATOM 791 CA ASP A 55 3.308 4.718 5.201 1.00 0.00 C ATOM 792 C ASP A 55 3.501 3.202 5.165 1.00 0.00 C ATOM 793 O ASP A 55 3.266 2.564 4.137 1.00 0.00 O ATOM 794 CB ASP A 55 1.845 5.056 5.521 1.00 0.00 C ATOM 795 CG ASP A 55 0.905 4.730 4.376 1.00 0.00 C ATOM 796 OD1 ASP A 55 0.498 3.556 4.259 1.00 0.00 O ATOM 797 OD2 ASP A 55 0.581 5.647 3.593 1.00 0.00 O ATOM 0 H ASP A 55 3.569 4.707 3.123 1.00 0.00 H new ATOM 0 HA ASP A 55 3.942 5.132 5.985 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.535 4.505 6.409 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.765 6.116 5.760 1.00 0.00 H new ATOM 802 N ARG A 56 3.922 2.626 6.289 1.00 0.00 N ATOM 803 CA ARG A 56 4.130 1.180 6.374 1.00 0.00 C ATOM 804 C ARG A 56 2.894 0.501 6.958 1.00 0.00 C ATOM 805 O ARG A 56 2.439 0.851 8.048 1.00 0.00 O ATOM 806 CB ARG A 56 5.357 0.853 7.232 1.00 0.00 C ATOM 807 CG ARG A 56 5.542 -0.638 7.497 1.00 0.00 C ATOM 808 CD ARG A 56 6.861 -0.924 8.203 1.00 0.00 C ATOM 809 NE ARG A 56 7.774 -1.708 7.370 1.00 0.00 N ATOM 810 CZ ARG A 56 8.653 -1.177 6.513 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.741 0.143 6.360 1.00 0.00 N ATOM 812 NH2 ARG A 56 9.450 -1.971 5.806 1.00 0.00 N ATOM 0 H ARG A 56 4.125 3.134 7.150 1.00 0.00 H new ATOM 0 HA ARG A 56 4.302 0.804 5.366 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.248 1.238 6.737 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.272 1.374 8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.716 -1.005 8.106 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.509 -1.182 6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.338 0.018 8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.666 -1.462 9.131 1.00 0.00 H new ATOM 0 HE ARG A 56 7.738 -2.724 7.448 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.134 0.761 6.899 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.415 0.536 5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.391 -2.983 5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.121 -1.568 5.152 1.00 0.00 H new ATOM 826 N VAL A 57 2.356 -0.466 6.221 1.00 0.00 N ATOM 827 CA VAL A 57 1.166 -1.197 6.653 1.00 0.00 C ATOM 828 C VAL A 57 1.296 -2.694 6.378 1.00 0.00 C ATOM 829 O VAL A 57 2.207 -3.129 5.676 1.00 0.00 O ATOM 830 CB VAL A 57 -0.121 -0.672 5.981 1.00 0.00 C ATOM 831 CG1 VAL A 57 -1.286 -0.732 6.958 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.065 0.746 5.454 1.00 0.00 C ATOM 0 H VAL A 57 2.726 -0.764 5.318 1.00 0.00 H new ATOM 0 HA VAL A 57 1.089 -1.032 7.728 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.342 -1.314 5.128 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.188 -0.359 6.472 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.444 -1.763 7.273 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.062 -0.116 7.829 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.860 1.085 4.987 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.319 1.411 6.280 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.869 0.758 4.718 1.00 0.00 H new ATOM 842 N LYS A 58 0.375 -3.475 6.936 1.00 0.00 N ATOM 843 CA LYS A 58 0.376 -4.923 6.750 1.00 0.00 C ATOM 844 C LYS A 58 -0.672 -5.332 5.715 1.00 0.00 C ATOM 845 O LYS A 58 -1.778 -4.788 5.690 1.00 0.00 O ATOM 846 CB LYS A 58 0.109 -5.636 8.078 1.00 0.00 C ATOM 847 CG LYS A 58 -0.882 -4.908 8.978 1.00 0.00 C ATOM 848 CD LYS A 58 -1.057 -5.618 10.312 1.00 0.00 C ATOM 849 CE LYS A 58 0.234 -5.609 11.121 1.00 0.00 C ATOM 850 NZ LYS A 58 0.002 -5.938 12.556 1.00 0.00 N ATOM 0 H LYS A 58 -0.384 -3.128 7.523 1.00 0.00 H new ATOM 0 HA LYS A 58 1.360 -5.219 6.387 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.269 -6.638 7.872 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.052 -5.754 8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.536 -3.889 9.151 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.846 -4.836 8.475 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.849 -5.133 10.883 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.373 -6.647 10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.933 -6.328 10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.701 -4.627 11.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.908 -5.920 13.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.645 -5.238 12.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.419 -6.886 12.631 1.00 0.00 H new ATOM 864 N VAL A 59 -0.310 -6.284 4.854 1.00 0.00 N ATOM 865 CA VAL A 59 -1.210 -6.759 3.804 1.00 0.00 C ATOM 866 C VAL A 59 -1.192 -8.283 3.692 1.00 0.00 C ATOM 867 O VAL A 59 -0.141 -8.913 3.831 1.00 0.00 O ATOM 868 CB VAL A 59 -0.848 -6.165 2.427 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.203 -4.688 2.363 1.00 0.00 C ATOM 870 CG2 VAL A 59 0.626 -6.378 2.114 1.00 0.00 C ATOM 0 H VAL A 59 0.602 -6.741 4.864 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.208 -6.426 4.091 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.434 -6.688 1.672 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.938 -4.292 1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.273 -4.564 2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -0.652 -4.148 3.133 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.856 -5.950 1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.234 -5.891 2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.845 -7.446 2.103 1.00 0.00 H new ATOM 880 N LEU A 60 -2.357 -8.868 3.423 1.00 0.00 N ATOM 881 CA LEU A 60 -2.468 -10.315 3.272 1.00 0.00 C ATOM 882 C LEU A 60 -2.340 -10.696 1.794 1.00 0.00 C ATOM 883 O LEU A 60 -3.132 -10.254 0.961 1.00 0.00 O ATOM 884 CB LEU A 60 -3.806 -10.814 3.836 1.00 0.00 C ATOM 885 CG LEU A 60 -3.747 -11.361 5.267 1.00 0.00 C ATOM 886 CD1 LEU A 60 -3.201 -10.313 6.225 1.00 0.00 C ATOM 887 CD2 LEU A 60 -5.125 -11.826 5.718 1.00 0.00 C ATOM 0 H LEU A 60 -3.235 -8.363 3.305 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.662 -10.789 3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.523 -9.994 3.807 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.189 -11.596 3.181 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.072 -12.216 5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.169 -10.724 7.234 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.195 -10.027 5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.848 -9.436 6.211 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.064 -12.211 6.736 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.820 -10.987 5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.479 -12.614 5.053 1.00 0.00 H new ATOM 899 N ARG A 61 -1.321 -11.502 1.478 1.00 0.00 N ATOM 900 CA ARG A 61 -1.063 -11.934 0.100 1.00 0.00 C ATOM 901 C ARG A 61 -2.319 -12.503 -0.566 1.00 0.00 C ATOM 902 O ARG A 61 -2.964 -13.405 -0.027 1.00 0.00 O ATOM 903 CB ARG A 61 0.062 -12.978 0.077 1.00 0.00 C ATOM 904 CG ARG A 61 0.593 -13.282 -1.317 1.00 0.00 C ATOM 905 CD ARG A 61 0.817 -14.774 -1.519 1.00 0.00 C ATOM 906 NE ARG A 61 1.815 -15.315 -0.593 1.00 0.00 N ATOM 907 CZ ARG A 61 3.135 -15.159 -0.736 1.00 0.00 C ATOM 908 NH1 ARG A 61 3.628 -14.486 -1.773 1.00 0.00 N ATOM 909 NH2 ARG A 61 3.966 -15.681 0.162 1.00 0.00 N ATOM 0 H ARG A 61 -0.659 -11.870 2.161 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.758 -11.055 -0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.884 -12.625 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -0.304 -13.902 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.112 -12.915 -2.063 1.00 0.00 H new ATOM 0 HG3 ARG A 61 1.530 -12.748 -1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -0.126 -15.303 -1.383 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.139 -14.956 -2.544 1.00 0.00 H new ATOM 0 HE ARG A 61 1.481 -15.845 0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.997 -14.084 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 61 4.637 -14.372 -1.874 1.00 0.00 H new ATOM 0 HH21 ARG A 61 3.596 -16.200 0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 61 4.973 -15.563 0.054 1.00 0.00 H new