USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 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+ -137:sc= -4.25! (180deg=-8.63!) USER MOD Set 1.2: A 22 THR OG1 : rot 98:sc= 0.34 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.617 F(o=-1.5,f=-0.62) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0225 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0466 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 35 HIS : no HD1:sc= -0.0217 X(o=-0.022,f=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 2.834 6.722 -4.901 1.00 0.00 N ATOM 2 CA MET A 1 4.067 5.947 -5.221 1.00 0.00 C ATOM 3 C MET A 1 4.011 4.533 -4.640 1.00 0.00 C ATOM 4 O MET A 1 2.986 4.112 -4.100 1.00 0.00 O ATOM 5 CB MET A 1 5.281 6.700 -4.661 1.00 0.00 C ATOM 6 CG MET A 1 6.471 6.733 -5.608 1.00 0.00 C ATOM 7 SD MET A 1 7.697 7.970 -5.137 1.00 0.00 S ATOM 8 CE MET A 1 9.071 6.926 -4.660 1.00 0.00 C ATOM 0 H1 MET A 1 2.526 7.247 -5.744 1.00 0.00 H new ATOM 0 H2 MET A 1 2.081 6.069 -4.605 1.00 0.00 H new ATOM 0 H3 MET A 1 3.035 7.391 -4.130 1.00 0.00 H new ATOM 0 HA MET A 1 4.149 5.850 -6.304 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.986 7.723 -4.426 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.586 6.233 -3.724 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.941 5.750 -5.629 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.121 6.940 -6.619 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.908 7.548 -4.343 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.768 6.279 -3.837 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.375 6.314 -5.509 1.00 0.00 H new ATOM 20 N ASN A 2 5.123 3.809 -4.757 1.00 0.00 N ATOM 21 CA ASN A 2 5.216 2.448 -4.245 1.00 0.00 C ATOM 22 C ASN A 2 5.766 2.447 -2.820 1.00 0.00 C ATOM 23 O ASN A 2 6.612 3.274 -2.472 1.00 0.00 O ATOM 24 CB ASN A 2 6.102 1.593 -5.156 1.00 0.00 C ATOM 25 CG ASN A 2 5.504 0.226 -5.422 1.00 0.00 C ATOM 26 OD1 ASN A 2 5.566 -0.655 -4.429 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 4.991 -0.038 -6.509 1.00 0.00 N flip ATOM 0 H ASN A 2 5.975 4.147 -5.205 1.00 0.00 H new ATOM 0 HA ASN A 2 4.214 2.018 -4.230 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.253 2.111 -6.103 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.084 1.475 -4.697 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.964 0.668 -7.245 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.593 -0.962 -6.674 1.00 0.00 H new ATOM 34 N VAL A 3 5.269 1.526 -2.001 1.00 0.00 N ATOM 35 CA VAL A 3 5.696 1.425 -0.610 1.00 0.00 C ATOM 36 C VAL A 3 5.989 -0.021 -0.220 1.00 0.00 C ATOM 37 O VAL A 3 5.270 -0.943 -0.613 1.00 0.00 O ATOM 38 CB VAL A 3 4.640 2.009 0.350 1.00 0.00 C ATOM 39 CG1 VAL A 3 5.156 2.003 1.781 1.00 0.00 C ATOM 40 CG2 VAL A 3 4.249 3.419 -0.076 1.00 0.00 C ATOM 0 H VAL A 3 4.569 0.838 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 3 6.613 2.008 -0.522 1.00 0.00 H new ATOM 0 HB VAL A 3 3.751 1.380 0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.397 2.419 2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.380 0.980 2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.062 2.606 1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.503 3.814 0.614 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.130 4.060 -0.063 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.834 3.393 -1.083 1.00 0.00 H new ATOM 50 N THR A 4 7.051 -0.208 0.564 1.00 0.00 N ATOM 51 CA THR A 4 7.443 -1.537 1.019 1.00 0.00 C ATOM 52 C THR A 4 6.502 -2.007 2.122 1.00 0.00 C ATOM 53 O THR A 4 6.437 -1.401 3.194 1.00 0.00 O ATOM 54 CB THR A 4 8.889 -1.536 1.530 1.00 0.00 C ATOM 55 OG1 THR A 4 9.642 -0.487 0.940 1.00 0.00 O ATOM 56 CG2 THR A 4 9.619 -2.834 1.257 1.00 0.00 C ATOM 0 H THR A 4 7.653 0.545 0.896 1.00 0.00 H new ATOM 0 HA THR A 4 7.379 -2.222 0.174 1.00 0.00 H new ATOM 0 HB THR A 4 8.808 -1.398 2.608 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.559 -0.509 1.285 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.636 -2.768 1.643 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.097 -3.655 1.748 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.650 -3.015 0.183 1.00 0.00 H new ATOM 64 N VAL A 5 5.765 -3.080 1.846 1.00 0.00 N ATOM 65 CA VAL A 5 4.815 -3.622 2.810 1.00 0.00 C ATOM 66 C VAL A 5 5.180 -5.050 3.209 1.00 0.00 C ATOM 67 O VAL A 5 5.500 -5.883 2.357 1.00 0.00 O ATOM 68 CB VAL A 5 3.374 -3.598 2.252 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.936 -2.168 1.964 1.00 0.00 C ATOM 70 CG2 VAL A 5 3.261 -4.456 0.999 1.00 0.00 C ATOM 0 H VAL A 5 5.808 -3.590 0.964 1.00 0.00 H new ATOM 0 HA VAL A 5 4.864 -2.986 3.694 1.00 0.00 H new ATOM 0 HB VAL A 5 2.711 -4.017 3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.919 -2.171 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.968 -1.585 2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.607 -1.723 1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.237 -4.422 0.626 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.938 -4.075 0.235 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.526 -5.486 1.238 1.00 0.00 H new ATOM 80 N GLU A 6 5.121 -5.331 4.509 1.00 0.00 N ATOM 81 CA GLU A 6 5.437 -6.660 5.017 1.00 0.00 C ATOM 82 C GLU A 6 4.210 -7.561 4.936 1.00 0.00 C ATOM 83 O GLU A 6 3.204 -7.320 5.608 1.00 0.00 O ATOM 84 CB GLU A 6 5.939 -6.579 6.461 1.00 0.00 C ATOM 85 CG GLU A 6 7.079 -7.537 6.766 1.00 0.00 C ATOM 86 CD GLU A 6 7.141 -7.914 8.234 1.00 0.00 C ATOM 87 OE1 GLU A 6 6.309 -8.736 8.671 1.00 0.00 O ATOM 88 OE2 GLU A 6 8.017 -7.381 8.946 1.00 0.00 O ATOM 0 H GLU A 6 4.858 -4.656 5.227 1.00 0.00 H new ATOM 0 HA GLU A 6 6.228 -7.086 4.400 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.268 -5.560 6.665 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.110 -6.788 7.137 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.961 -8.440 6.167 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.023 -7.079 6.471 1.00 0.00 H new ATOM 95 N VAL A 7 4.299 -8.596 4.104 1.00 0.00 N ATOM 96 CA VAL A 7 3.191 -9.533 3.930 1.00 0.00 C ATOM 97 C VAL A 7 3.223 -10.623 4.999 1.00 0.00 C ATOM 98 O VAL A 7 4.229 -11.309 5.169 1.00 0.00 O ATOM 99 CB VAL A 7 3.193 -10.183 2.525 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.706 -9.193 1.478 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.574 -10.705 2.160 1.00 0.00 C ATOM 0 H VAL A 7 5.123 -8.807 3.542 1.00 0.00 H new ATOM 0 HA VAL A 7 2.273 -8.954 4.034 1.00 0.00 H new ATOM 0 HB VAL A 7 2.509 -11.031 2.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.714 -9.668 0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.691 -8.877 1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.363 -8.323 1.466 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.542 -11.155 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.287 -9.880 2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.884 -11.454 2.889 1.00 0.00 H new ATOM 111 N VAL A 8 2.117 -10.768 5.727 1.00 0.00 N ATOM 112 CA VAL A 8 2.024 -11.769 6.791 1.00 0.00 C ATOM 113 C VAL A 8 2.155 -13.187 6.233 1.00 0.00 C ATOM 114 O VAL A 8 1.367 -13.606 5.383 1.00 0.00 O ATOM 115 CB VAL A 8 0.693 -11.649 7.565 1.00 0.00 C ATOM 116 CG1 VAL A 8 0.666 -12.610 8.746 1.00 0.00 C ATOM 117 CG2 VAL A 8 0.472 -10.216 8.029 1.00 0.00 C ATOM 0 H VAL A 8 1.274 -10.207 5.601 1.00 0.00 H new ATOM 0 HA VAL A 8 2.850 -11.577 7.476 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.120 -11.919 6.891 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.281 -12.508 9.276 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.771 -13.633 8.385 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.488 -12.378 9.423 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.471 -10.151 8.572 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.290 -9.915 8.684 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.438 -9.554 7.163 1.00 0.00 H new ATOM 127 N GLY A 9 3.165 -13.918 6.715 1.00 0.00 N ATOM 128 CA GLY A 9 3.396 -15.281 6.254 1.00 0.00 C ATOM 129 C GLY A 9 4.383 -15.364 5.098 1.00 0.00 C ATOM 130 O GLY A 9 4.967 -16.421 4.850 1.00 0.00 O ATOM 0 H GLY A 9 3.827 -13.589 7.417 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.768 -15.880 7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.447 -15.719 5.945 1.00 0.00 H new ATOM 134 N GLU A 10 4.565 -14.250 4.390 1.00 0.00 N ATOM 135 CA GLU A 10 5.475 -14.184 3.251 1.00 0.00 C ATOM 136 C GLU A 10 6.599 -13.182 3.518 1.00 0.00 C ATOM 137 O GLU A 10 6.507 -12.372 4.442 1.00 0.00 O ATOM 138 CB GLU A 10 4.708 -13.795 1.985 1.00 0.00 C ATOM 139 CG GLU A 10 4.094 -14.978 1.248 1.00 0.00 C ATOM 140 CD GLU A 10 5.013 -15.560 0.190 1.00 0.00 C ATOM 141 OE1 GLU A 10 5.503 -14.791 -0.664 1.00 0.00 O ATOM 142 OE2 GLU A 10 5.236 -16.788 0.212 1.00 0.00 O ATOM 0 H GLU A 10 4.087 -13.372 4.590 1.00 0.00 H new ATOM 0 HA GLU A 10 5.919 -15.169 3.105 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.916 -13.095 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.383 -13.270 1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.840 -15.756 1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.162 -14.662 0.778 1.00 0.00 H new ATOM 149 N GLU A 11 7.662 -13.251 2.713 1.00 0.00 N ATOM 150 CA GLU A 11 8.811 -12.348 2.859 1.00 0.00 C ATOM 151 C GLU A 11 8.391 -10.883 2.639 1.00 0.00 C ATOM 152 O GLU A 11 7.257 -10.504 2.933 1.00 0.00 O ATOM 153 CB GLU A 11 9.928 -12.744 1.878 1.00 0.00 C ATOM 154 CG GLU A 11 10.198 -14.245 1.807 1.00 0.00 C ATOM 155 CD GLU A 11 9.972 -14.829 0.420 1.00 0.00 C ATOM 156 OE1 GLU A 11 8.998 -14.423 -0.250 1.00 0.00 O ATOM 157 OE2 GLU A 11 10.772 -15.695 0.006 1.00 0.00 O ATOM 0 H GLU A 11 7.753 -13.923 1.951 1.00 0.00 H new ATOM 0 HA GLU A 11 9.191 -12.440 3.876 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.665 -12.386 0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.847 -12.234 2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.227 -14.438 2.112 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.553 -14.758 2.520 1.00 0.00 H new ATOM 164 N THR A 12 9.301 -10.054 2.126 1.00 0.00 N ATOM 165 CA THR A 12 8.992 -8.645 1.892 1.00 0.00 C ATOM 166 C THR A 12 8.652 -8.402 0.424 1.00 0.00 C ATOM 167 O THR A 12 9.362 -8.861 -0.474 1.00 0.00 O ATOM 168 CB THR A 12 10.164 -7.749 2.312 1.00 0.00 C ATOM 169 OG1 THR A 12 10.980 -8.392 3.278 1.00 0.00 O ATOM 170 CG2 THR A 12 9.713 -6.428 2.900 1.00 0.00 C ATOM 0 H THR A 12 10.248 -10.331 1.867 1.00 0.00 H new ATOM 0 HA THR A 12 8.124 -8.390 2.500 1.00 0.00 H new ATOM 0 HB THR A 12 10.724 -7.559 1.396 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.720 -7.800 3.527 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.585 -5.837 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.126 -5.882 2.161 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.103 -6.613 3.784 1.00 0.00 H new ATOM 178 N SER A 13 7.554 -7.683 0.193 1.00 0.00 N ATOM 179 CA SER A 13 7.099 -7.377 -1.161 1.00 0.00 C ATOM 180 C SER A 13 6.747 -5.897 -1.303 1.00 0.00 C ATOM 181 O SER A 13 6.545 -5.194 -0.310 1.00 0.00 O ATOM 182 CB SER A 13 5.886 -8.245 -1.519 1.00 0.00 C ATOM 183 OG SER A 13 5.490 -8.042 -2.865 1.00 0.00 O ATOM 0 H SER A 13 6.962 -7.301 0.930 1.00 0.00 H new ATOM 0 HA SER A 13 7.914 -7.599 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.129 -9.296 -1.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.056 -8.007 -0.853 1.00 0.00 H new ATOM 0 HG SER A 13 4.716 -8.608 -3.067 1.00 0.00 H new ATOM 189 N GLU A 14 6.670 -5.433 -2.550 1.00 0.00 N ATOM 190 CA GLU A 14 6.338 -4.043 -2.836 1.00 0.00 C ATOM 191 C GLU A 14 4.888 -3.927 -3.289 1.00 0.00 C ATOM 192 O GLU A 14 4.481 -4.551 -4.272 1.00 0.00 O ATOM 193 CB GLU A 14 7.276 -3.481 -3.908 1.00 0.00 C ATOM 194 CG GLU A 14 8.740 -3.474 -3.491 1.00 0.00 C ATOM 195 CD GLU A 14 9.696 -3.496 -4.671 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.479 -4.302 -5.602 1.00 0.00 O ATOM 197 OE2 GLU A 14 10.664 -2.708 -4.663 1.00 0.00 O ATOM 0 H GLU A 14 6.834 -6.004 -3.379 1.00 0.00 H new ATOM 0 HA GLU A 14 6.465 -3.461 -1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.169 -4.070 -4.819 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.970 -2.463 -4.149 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.936 -2.587 -2.889 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.935 -4.339 -2.857 1.00 0.00 H new ATOM 204 N VAL A 15 4.111 -3.129 -2.562 1.00 0.00 N ATOM 205 CA VAL A 15 2.701 -2.929 -2.877 1.00 0.00 C ATOM 206 C VAL A 15 2.364 -1.439 -2.922 1.00 0.00 C ATOM 207 O VAL A 15 2.986 -0.630 -2.230 1.00 0.00 O ATOM 208 CB VAL A 15 1.800 -3.643 -1.839 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.330 -3.317 -2.062 1.00 0.00 C ATOM 210 CG2 VAL A 15 2.025 -5.148 -1.883 1.00 0.00 C ATOM 0 H VAL A 15 4.437 -2.609 -1.747 1.00 0.00 H new ATOM 0 HA VAL A 15 2.512 -3.361 -3.860 1.00 0.00 H new ATOM 0 HB VAL A 15 2.076 -3.277 -0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.274 -3.834 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.178 -2.242 -1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.033 -3.642 -3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.384 -5.633 -1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.784 -5.523 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.068 -5.367 -1.656 1.00 0.00 H new ATOM 220 N ALA A 16 1.375 -1.082 -3.738 1.00 0.00 N ATOM 221 CA ALA A 16 0.958 0.306 -3.870 1.00 0.00 C ATOM 222 C ALA A 16 -0.049 0.674 -2.788 1.00 0.00 C ATOM 223 O ALA A 16 -0.842 -0.164 -2.354 1.00 0.00 O ATOM 224 CB ALA A 16 0.371 0.553 -5.250 1.00 0.00 C ATOM 0 H ALA A 16 0.849 -1.737 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 16 1.836 0.940 -3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.064 1.595 -5.333 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.122 0.334 -6.009 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.494 -0.093 -5.398 1.00 0.00 H new ATOM 230 N VAL A 17 -0.007 1.930 -2.356 1.00 0.00 N ATOM 231 CA VAL A 17 -0.915 2.416 -1.315 1.00 0.00 C ATOM 232 C VAL A 17 -1.843 3.510 -1.840 1.00 0.00 C ATOM 233 O VAL A 17 -1.499 4.241 -2.771 1.00 0.00 O ATOM 234 CB VAL A 17 -0.145 2.964 -0.092 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.508 1.831 0.686 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.893 3.993 -0.517 1.00 0.00 C ATOM 0 H VAL A 17 0.644 2.632 -2.708 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.510 1.556 -1.008 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.862 3.459 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.044 2.240 1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.259 1.140 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.207 1.301 0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.420 4.362 0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.606 3.530 -1.200 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.397 4.824 -1.019 1.00 0.00 H new ATOM 246 N ASP A 18 -3.020 3.619 -1.222 1.00 0.00 N ATOM 247 CA ASP A 18 -4.007 4.624 -1.606 1.00 0.00 C ATOM 248 C ASP A 18 -3.754 5.937 -0.872 1.00 0.00 C ATOM 249 O ASP A 18 -3.857 7.016 -1.459 1.00 0.00 O ATOM 250 CB ASP A 18 -5.422 4.126 -1.303 1.00 0.00 C ATOM 251 CG ASP A 18 -6.485 4.924 -2.034 1.00 0.00 C ATOM 252 OD1 ASP A 18 -6.758 6.069 -1.620 1.00 0.00 O ATOM 253 OD2 ASP A 18 -7.046 4.401 -3.018 1.00 0.00 O ATOM 0 H ASP A 18 -3.312 3.020 -0.450 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.913 4.798 -2.678 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.503 3.076 -1.584 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.602 4.184 -0.230 1.00 0.00 H new ATOM 258 N ASP A 19 -3.421 5.833 0.417 1.00 0.00 N ATOM 259 CA ASP A 19 -3.149 7.010 1.244 1.00 0.00 C ATOM 260 C ASP A 19 -2.039 7.882 0.650 1.00 0.00 C ATOM 261 O ASP A 19 -1.948 9.068 0.968 1.00 0.00 O ATOM 262 CB ASP A 19 -2.763 6.584 2.664 1.00 0.00 C ATOM 263 CG ASP A 19 -3.956 6.538 3.600 1.00 0.00 C ATOM 264 OD1 ASP A 19 -4.971 5.905 3.240 1.00 0.00 O ATOM 265 OD2 ASP A 19 -3.874 7.134 4.694 1.00 0.00 O ATOM 0 H ASP A 19 -3.333 4.945 0.910 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.063 7.603 1.274 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.293 5.601 2.630 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.021 7.278 3.059 1.00 0.00 H new ATOM 270 N ASP A 20 -1.199 7.288 -0.205 1.00 0.00 N ATOM 271 CA ASP A 20 -0.094 8.009 -0.840 1.00 0.00 C ATOM 272 C ASP A 20 -0.541 9.380 -1.354 1.00 0.00 C ATOM 273 O ASP A 20 0.038 10.403 -0.989 1.00 0.00 O ATOM 274 CB ASP A 20 0.489 7.181 -1.993 1.00 0.00 C ATOM 275 CG ASP A 20 2.005 7.125 -1.965 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.642 8.194 -2.034 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.559 6.013 -1.893 1.00 0.00 O ATOM 0 H ASP A 20 -1.265 6.306 -0.473 1.00 0.00 H new ATOM 0 HA ASP A 20 0.676 8.167 -0.085 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.091 6.167 -1.945 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.163 7.607 -2.942 1.00 0.00 H new ATOM 282 N GLY A 21 -1.573 9.396 -2.202 1.00 0.00 N ATOM 283 CA GLY A 21 -2.066 10.657 -2.740 1.00 0.00 C ATOM 284 C GLY A 21 -1.391 11.072 -4.039 1.00 0.00 C ATOM 285 O GLY A 21 -1.797 12.049 -4.672 1.00 0.00 O ATOM 0 H GLY A 21 -2.072 8.566 -2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.140 10.575 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.919 11.441 -1.997 1.00 0.00 H new ATOM 289 N THR A 22 -0.349 10.345 -4.420 1.00 0.00 N ATOM 290 CA THR A 22 0.410 10.646 -5.637 1.00 0.00 C ATOM 291 C THR A 22 -0.219 9.987 -6.873 1.00 0.00 C ATOM 292 O THR A 22 -1.198 9.246 -6.766 1.00 0.00 O ATOM 293 CB THR A 22 1.869 10.189 -5.478 1.00 0.00 C ATOM 294 OG1 THR A 22 2.248 10.163 -4.110 1.00 0.00 O ATOM 295 CG2 THR A 22 2.859 11.075 -6.203 1.00 0.00 C ATOM 0 H THR A 22 -0.005 9.536 -3.903 1.00 0.00 H new ATOM 0 HA THR A 22 0.385 11.725 -5.786 1.00 0.00 H new ATOM 0 HB THR A 22 1.901 9.192 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.172 9.248 -3.767 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.869 10.695 -6.048 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.632 11.078 -7.269 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.790 12.091 -5.814 1.00 0.00 H new ATOM 303 N TYR A 23 0.350 10.277 -8.050 1.00 0.00 N ATOM 304 CA TYR A 23 -0.150 9.734 -9.320 1.00 0.00 C ATOM 305 C TYR A 23 -0.181 8.202 -9.318 1.00 0.00 C ATOM 306 O TYR A 23 -1.051 7.599 -9.947 1.00 0.00 O ATOM 307 CB TYR A 23 0.707 10.229 -10.488 1.00 0.00 C ATOM 308 CG TYR A 23 -0.054 11.071 -11.488 1.00 0.00 C ATOM 309 CD1 TYR A 23 -0.281 12.422 -11.257 1.00 0.00 C ATOM 310 CD2 TYR A 23 -0.542 10.515 -12.664 1.00 0.00 C ATOM 311 CE1 TYR A 23 -0.975 13.195 -12.170 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.236 11.281 -13.581 1.00 0.00 C ATOM 313 CZ TYR A 23 -1.448 12.620 -13.330 1.00 0.00 C ATOM 314 OH TYR A 23 -2.138 13.387 -14.241 1.00 0.00 O ATOM 0 H TYR A 23 1.161 10.888 -8.149 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.173 10.091 -9.440 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.539 10.812 -10.094 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.136 9.369 -11.002 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.090 12.876 -10.350 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.376 9.467 -12.865 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.145 14.244 -11.975 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.610 10.833 -14.490 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.401 12.831 -15.004 1.00 0.00 H new ATOM 324 N ALA A 24 0.766 7.578 -8.613 1.00 0.00 N ATOM 325 CA ALA A 24 0.827 6.115 -8.539 1.00 0.00 C ATOM 326 C ALA A 24 -0.491 5.535 -8.027 1.00 0.00 C ATOM 327 O ALA A 24 -0.917 4.466 -8.466 1.00 0.00 O ATOM 328 CB ALA A 24 1.978 5.666 -7.653 1.00 0.00 C ATOM 0 H ALA A 24 1.497 8.059 -8.088 1.00 0.00 H new ATOM 0 HA ALA A 24 0.998 5.739 -9.548 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.003 4.577 -7.613 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.918 6.036 -8.062 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.839 6.063 -6.647 1.00 0.00 H new ATOM 334 N ASP A 25 -1.141 6.249 -7.105 1.00 0.00 N ATOM 335 CA ASP A 25 -2.421 5.803 -6.558 1.00 0.00 C ATOM 336 C ASP A 25 -3.502 5.837 -7.638 1.00 0.00 C ATOM 337 O ASP A 25 -4.317 4.919 -7.741 1.00 0.00 O ATOM 338 CB ASP A 25 -2.839 6.680 -5.371 1.00 0.00 C ATOM 339 CG ASP A 25 -4.175 6.266 -4.775 1.00 0.00 C ATOM 340 OD1 ASP A 25 -4.484 5.055 -4.775 1.00 0.00 O ATOM 341 OD2 ASP A 25 -4.915 7.156 -4.306 1.00 0.00 O ATOM 0 H ASP A 25 -0.803 7.133 -6.724 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.302 4.778 -6.208 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.071 6.630 -4.599 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.897 7.719 -5.695 1.00 0.00 H new ATOM 346 N LEU A 26 -3.497 6.903 -8.444 1.00 0.00 N ATOM 347 CA LEU A 26 -4.473 7.063 -9.522 1.00 0.00 C ATOM 348 C LEU A 26 -4.438 5.872 -10.480 1.00 0.00 C ATOM 349 O LEU A 26 -5.483 5.327 -10.837 1.00 0.00 O ATOM 350 CB LEU A 26 -4.211 8.362 -10.292 1.00 0.00 C ATOM 351 CG LEU A 26 -5.097 8.586 -11.522 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.571 8.464 -11.157 1.00 0.00 C ATOM 353 CD2 LEU A 26 -4.806 9.946 -12.140 1.00 0.00 C ATOM 0 H LEU A 26 -2.826 7.668 -8.369 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.464 7.110 -9.071 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.345 9.202 -9.610 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.168 8.373 -10.609 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.868 7.815 -12.257 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.181 8.627 -12.046 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.766 7.468 -10.761 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.822 9.210 -10.403 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.442 10.093 -13.013 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.008 10.729 -11.409 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.760 9.992 -12.442 1.00 0.00 H new ATOM 365 N VAL A 27 -3.235 5.465 -10.889 1.00 0.00 N ATOM 366 CA VAL A 27 -3.087 4.330 -11.801 1.00 0.00 C ATOM 367 C VAL A 27 -3.533 3.028 -11.132 1.00 0.00 C ATOM 368 O VAL A 27 -4.071 2.135 -11.790 1.00 0.00 O ATOM 369 CB VAL A 27 -1.635 4.182 -12.316 1.00 0.00 C ATOM 370 CG1 VAL A 27 -0.659 3.932 -11.176 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.547 3.072 -13.354 1.00 0.00 C ATOM 0 H VAL A 27 -2.357 5.900 -10.606 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.730 4.531 -12.658 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.353 5.123 -12.788 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.350 3.833 -11.576 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.693 4.769 -10.478 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.934 3.015 -10.656 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.519 2.982 -13.705 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.861 2.129 -12.906 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.198 3.308 -14.196 1.00 0.00 H new ATOM 381 N ARG A 28 -3.314 2.933 -9.819 1.00 0.00 N ATOM 382 CA ARG A 28 -3.700 1.749 -9.053 1.00 0.00 C ATOM 383 C ARG A 28 -5.213 1.528 -9.106 1.00 0.00 C ATOM 384 O ARG A 28 -5.675 0.388 -9.139 1.00 0.00 O ATOM 385 CB ARG A 28 -3.238 1.870 -7.598 1.00 0.00 C ATOM 386 CG ARG A 28 -2.146 0.882 -7.224 1.00 0.00 C ATOM 387 CD ARG A 28 -0.931 1.022 -8.131 1.00 0.00 C ATOM 388 NE ARG A 28 -0.631 -0.217 -8.853 1.00 0.00 N ATOM 389 CZ ARG A 28 0.579 -0.540 -9.323 1.00 0.00 C ATOM 390 NH1 ARG A 28 1.611 0.288 -9.170 1.00 0.00 N ATOM 391 NH2 ARG A 28 0.756 -1.694 -9.959 1.00 0.00 N ATOM 0 H ARG A 28 -2.870 3.665 -9.264 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.210 0.887 -9.506 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.876 2.883 -7.423 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.094 1.720 -6.940 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.848 1.043 -6.188 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.535 -0.134 -7.290 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.106 1.824 -8.848 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.066 1.311 -7.534 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.394 -0.876 -9.007 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.483 1.179 -8.690 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.529 0.031 -9.533 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.030 -2.331 -10.088 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.678 -1.942 -10.318 1.00 0.00 H new ATOM 405 N ALA A 29 -5.975 2.625 -9.116 1.00 0.00 N ATOM 406 CA ALA A 29 -7.439 2.555 -9.171 1.00 0.00 C ATOM 407 C ALA A 29 -7.926 1.735 -10.369 1.00 0.00 C ATOM 408 O ALA A 29 -9.028 1.186 -10.339 1.00 0.00 O ATOM 409 CB ALA A 29 -8.041 3.953 -9.209 1.00 0.00 C ATOM 0 H ALA A 29 -5.602 3.574 -9.087 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.774 2.049 -8.266 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.128 3.880 -9.250 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.747 4.500 -8.313 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.680 4.481 -10.091 1.00 0.00 H new ATOM 415 N VAL A 30 -7.104 1.643 -11.419 1.00 0.00 N ATOM 416 CA VAL A 30 -7.470 0.872 -12.606 1.00 0.00 C ATOM 417 C VAL A 30 -7.217 -0.631 -12.390 1.00 0.00 C ATOM 418 O VAL A 30 -7.439 -1.438 -13.295 1.00 0.00 O ATOM 419 CB VAL A 30 -6.691 1.350 -13.855 1.00 0.00 C ATOM 420 CG1 VAL A 30 -7.281 0.749 -15.124 1.00 0.00 C ATOM 421 CG2 VAL A 30 -6.684 2.872 -13.939 1.00 0.00 C ATOM 0 H VAL A 30 -6.188 2.090 -11.469 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.535 1.035 -12.774 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.661 1.007 -13.760 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.717 1.099 -15.989 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.226 -0.338 -15.071 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.322 1.055 -15.222 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.131 3.185 -14.825 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.709 3.238 -14.003 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.207 3.283 -13.049 1.00 0.00 H new ATOM 431 N ASP A 31 -6.768 -1.002 -11.182 1.00 0.00 N ATOM 432 CA ASP A 31 -6.502 -2.398 -10.837 1.00 0.00 C ATOM 433 C ASP A 31 -5.578 -3.065 -11.858 1.00 0.00 C ATOM 434 O ASP A 31 -5.991 -3.961 -12.599 1.00 0.00 O ATOM 435 CB ASP A 31 -7.820 -3.168 -10.705 1.00 0.00 C ATOM 436 CG ASP A 31 -7.692 -4.427 -9.859 1.00 0.00 C ATOM 437 OD1 ASP A 31 -6.595 -5.032 -9.837 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.692 -4.810 -9.216 1.00 0.00 O ATOM 0 H ASP A 31 -6.581 -0.345 -10.425 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.987 -2.417 -9.877 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.573 -2.515 -10.263 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.177 -3.439 -11.699 1.00 0.00 H new ATOM 443 N LEU A 32 -4.322 -2.625 -11.884 1.00 0.00 N ATOM 444 CA LEU A 32 -3.334 -3.183 -12.801 1.00 0.00 C ATOM 445 C LEU A 32 -2.221 -3.900 -12.030 1.00 0.00 C ATOM 446 O LEU A 32 -1.059 -3.889 -12.442 1.00 0.00 O ATOM 447 CB LEU A 32 -2.743 -2.079 -13.686 1.00 0.00 C ATOM 448 CG LEU A 32 -3.366 -1.962 -15.079 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.460 -0.904 -15.089 1.00 0.00 C ATOM 450 CD2 LEU A 32 -2.296 -1.638 -16.111 1.00 0.00 C ATOM 0 H LEU A 32 -3.966 -1.884 -11.280 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.834 -3.912 -13.439 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.856 -1.124 -13.173 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.673 -2.257 -13.797 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.817 -2.920 -15.339 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.891 -0.836 -16.088 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.238 -1.178 -14.376 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.036 0.061 -14.810 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.754 -1.558 -17.097 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.818 -0.692 -15.855 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.549 -2.431 -16.122 1.00 0.00 H new ATOM 462 N SER A 33 -2.584 -4.526 -10.909 1.00 0.00 N ATOM 463 CA SER A 33 -1.619 -5.248 -10.085 1.00 0.00 C ATOM 464 C SER A 33 -1.805 -6.757 -10.235 1.00 0.00 C ATOM 465 O SER A 33 -2.912 -7.268 -10.072 1.00 0.00 O ATOM 466 CB SER A 33 -1.768 -4.850 -8.610 1.00 0.00 C ATOM 467 OG SER A 33 -2.212 -3.509 -8.478 1.00 0.00 O ATOM 0 H SER A 33 -3.540 -4.546 -10.553 1.00 0.00 H new ATOM 0 HA SER A 33 -0.618 -4.982 -10.424 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.476 -5.519 -8.121 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.812 -4.970 -8.101 1.00 0.00 H new ATOM 0 HG SER A 33 -2.299 -3.285 -7.528 1.00 0.00 H new ATOM 473 N PRO A 34 -0.719 -7.496 -10.545 1.00 0.00 N ATOM 474 CA PRO A 34 -0.778 -8.957 -10.708 1.00 0.00 C ATOM 475 C PRO A 34 -1.095 -9.679 -9.394 1.00 0.00 C ATOM 476 O PRO A 34 -1.732 -10.735 -9.395 1.00 0.00 O ATOM 477 CB PRO A 34 0.627 -9.323 -11.201 1.00 0.00 C ATOM 478 CG PRO A 34 1.500 -8.211 -10.732 1.00 0.00 C ATOM 479 CD PRO A 34 0.646 -6.974 -10.753 1.00 0.00 C ATOM 0 HA PRO A 34 -1.571 -9.257 -11.393 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.952 -10.280 -10.792 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.653 -9.415 -12.287 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.876 -8.408 -9.728 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.368 -8.096 -11.381 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.933 -6.275 -9.968 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.733 -6.442 -11.700 1.00 0.00 H new ATOM 487 N HIS A 35 -0.642 -9.104 -8.278 1.00 0.00 N ATOM 488 CA HIS A 35 -0.873 -9.686 -6.956 1.00 0.00 C ATOM 489 C HIS A 35 -2.280 -9.373 -6.439 1.00 0.00 C ATOM 490 O HIS A 35 -2.936 -10.237 -5.854 1.00 0.00 O ATOM 491 CB HIS A 35 0.170 -9.173 -5.957 1.00 0.00 C ATOM 492 CG HIS A 35 1.268 -10.152 -5.669 1.00 0.00 C ATOM 493 ND1 HIS A 35 1.802 -10.334 -4.410 1.00 0.00 N ATOM 494 CD2 HIS A 35 1.937 -11.002 -6.485 1.00 0.00 C ATOM 495 CE1 HIS A 35 2.752 -11.250 -4.464 1.00 0.00 C ATOM 496 NE2 HIS A 35 2.853 -11.671 -5.711 1.00 0.00 N ATOM 0 H HIS A 35 -0.111 -8.233 -8.265 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.780 -10.768 -7.055 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.609 -8.254 -6.345 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.331 -8.918 -5.023 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.779 -11.130 -7.546 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.345 -11.596 -3.630 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.506 -12.379 -6.046 1.00 0.00 H new ATOM 505 N GLU A 36 -2.730 -8.131 -6.650 1.00 0.00 N ATOM 506 CA GLU A 36 -4.051 -7.692 -6.201 1.00 0.00 C ATOM 507 C GLU A 36 -4.212 -7.905 -4.695 1.00 0.00 C ATOM 508 O GLU A 36 -4.812 -8.889 -4.254 1.00 0.00 O ATOM 509 CB GLU A 36 -5.152 -8.432 -6.965 1.00 0.00 C ATOM 510 CG GLU A 36 -5.124 -8.195 -8.466 1.00 0.00 C ATOM 511 CD GLU A 36 -6.454 -8.491 -9.130 1.00 0.00 C ATOM 512 OE1 GLU A 36 -7.466 -7.875 -8.736 1.00 0.00 O ATOM 513 OE2 GLU A 36 -6.486 -9.346 -10.038 1.00 0.00 O ATOM 0 H GLU A 36 -2.193 -7.410 -7.132 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.142 -6.626 -6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.058 -9.501 -6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.122 -8.122 -6.576 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.848 -7.159 -8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.352 -8.820 -8.914 1.00 0.00 H new ATOM 520 N VAL A 37 -3.657 -6.978 -3.910 1.00 0.00 N ATOM 521 CA VAL A 37 -3.724 -7.064 -2.452 1.00 0.00 C ATOM 522 C VAL A 37 -4.347 -5.809 -1.841 1.00 0.00 C ATOM 523 O VAL A 37 -4.247 -4.717 -2.405 1.00 0.00 O ATOM 524 CB VAL A 37 -2.324 -7.286 -1.838 1.00 0.00 C ATOM 525 CG1 VAL A 37 -1.873 -8.720 -2.044 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.309 -6.317 -2.429 1.00 0.00 C ATOM 0 H VAL A 37 -3.157 -6.161 -4.261 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.357 -7.920 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.391 -7.094 -0.767 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.885 -8.857 -1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.580 -9.396 -1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.829 -8.938 -3.111 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.332 -6.495 -1.980 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.246 -6.469 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.622 -5.293 -2.224 1.00 0.00 H new ATOM 536 N THR A 38 -4.987 -5.976 -0.682 1.00 0.00 N ATOM 537 CA THR A 38 -5.628 -4.862 0.015 1.00 0.00 C ATOM 538 C THR A 38 -4.655 -4.198 0.990 1.00 0.00 C ATOM 539 O THR A 38 -4.187 -4.823 1.944 1.00 0.00 O ATOM 540 CB THR A 38 -6.887 -5.342 0.753 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.582 -4.247 1.325 1.00 0.00 O ATOM 542 CG2 THR A 38 -6.609 -6.337 1.862 1.00 0.00 C ATOM 0 H THR A 38 -5.075 -6.874 -0.207 1.00 0.00 H new ATOM 0 HA THR A 38 -5.924 -4.121 -0.728 1.00 0.00 H new ATOM 0 HB THR A 38 -7.484 -5.841 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.381 -4.573 1.789 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.548 -6.627 2.334 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.124 -7.220 1.446 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.955 -5.880 2.605 1.00 0.00 H new ATOM 550 N VAL A 39 -4.353 -2.927 0.736 1.00 0.00 N ATOM 551 CA VAL A 39 -3.435 -2.171 1.581 1.00 0.00 C ATOM 552 C VAL A 39 -4.193 -1.196 2.483 1.00 0.00 C ATOM 553 O VAL A 39 -5.062 -0.453 2.020 1.00 0.00 O ATOM 554 CB VAL A 39 -2.398 -1.398 0.732 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.080 -0.381 -0.174 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.368 -0.723 1.626 1.00 0.00 C ATOM 0 H VAL A 39 -4.732 -2.399 -0.050 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.907 -2.890 2.207 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.880 -2.116 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.327 0.148 -0.759 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.767 -0.895 -0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.635 0.334 0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.648 -0.185 1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.869 -0.022 2.294 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.848 -1.478 2.216 1.00 0.00 H new ATOM 566 N LEU A 40 -3.858 -1.206 3.773 1.00 0.00 N ATOM 567 CA LEU A 40 -4.505 -0.325 4.743 1.00 0.00 C ATOM 568 C LEU A 40 -3.474 0.552 5.449 1.00 0.00 C ATOM 569 O LEU A 40 -2.363 0.106 5.735 1.00 0.00 O ATOM 570 CB LEU A 40 -5.286 -1.147 5.774 1.00 0.00 C ATOM 571 CG LEU A 40 -4.521 -2.330 6.380 1.00 0.00 C ATOM 572 CD1 LEU A 40 -4.901 -2.523 7.841 1.00 0.00 C ATOM 573 CD2 LEU A 40 -4.783 -3.601 5.583 1.00 0.00 C ATOM 0 H LEU A 40 -3.142 -1.815 4.170 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.200 0.320 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.599 -0.485 6.582 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.193 -1.525 5.302 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.455 -2.110 6.332 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.347 -3.367 8.252 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.658 -1.621 8.402 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -5.971 -2.719 7.916 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.232 -4.430 6.028 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.850 -3.826 5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.455 -3.459 4.553 1.00 0.00 H new ATOM 585 N VAL A 41 -3.856 1.798 5.729 1.00 0.00 N ATOM 586 CA VAL A 41 -2.971 2.747 6.403 1.00 0.00 C ATOM 587 C VAL A 41 -3.608 3.268 7.688 1.00 0.00 C ATOM 588 O VAL A 41 -4.758 3.714 7.686 1.00 0.00 O ATOM 589 CB VAL A 41 -2.627 3.949 5.495 1.00 0.00 C ATOM 590 CG1 VAL A 41 -1.539 4.809 6.123 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.211 3.481 4.106 1.00 0.00 C ATOM 0 H VAL A 41 -4.776 2.174 5.498 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.054 2.208 6.640 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.524 4.559 5.391 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.314 5.649 5.465 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.883 5.185 7.087 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.640 4.210 6.267 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.974 4.346 3.486 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.333 2.840 4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.028 2.921 3.651 1.00 0.00 H new ATOM 759 N GLU A 53 5.107 12.006 0.782 1.00 0.00 N ATOM 760 CA GLU A 53 3.701 11.636 0.979 1.00 0.00 C ATOM 761 C GLU A 53 3.503 10.116 0.969 1.00 0.00 C ATOM 762 O GLU A 53 2.500 9.615 0.458 1.00 0.00 O ATOM 763 CB GLU A 53 2.827 12.283 -0.100 1.00 0.00 C ATOM 764 CG GLU A 53 3.198 13.725 -0.404 1.00 0.00 C ATOM 765 CD GLU A 53 1.983 14.621 -0.529 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.254 14.494 -1.535 1.00 0.00 O ATOM 767 OE2 GLU A 53 1.759 15.447 0.380 1.00 0.00 O ATOM 0 HA GLU A 53 3.401 12.004 1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.903 11.697 -1.016 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.785 12.245 0.218 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.846 14.105 0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.770 13.762 -1.331 1.00 0.00 H new ATOM 774 N VAL A 54 4.462 9.386 1.537 1.00 0.00 N ATOM 775 CA VAL A 54 4.384 7.926 1.584 1.00 0.00 C ATOM 776 C VAL A 54 4.238 7.411 3.016 1.00 0.00 C ATOM 777 O VAL A 54 4.530 8.122 3.978 1.00 0.00 O ATOM 778 CB VAL A 54 5.622 7.260 0.941 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.631 7.473 -0.567 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.912 7.778 1.572 1.00 0.00 C ATOM 0 H VAL A 54 5.298 9.779 1.969 1.00 0.00 H new ATOM 0 HA VAL A 54 3.496 7.656 1.012 1.00 0.00 H new ATOM 0 HB VAL A 54 5.563 6.188 1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.512 6.995 -0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.732 7.035 -1.002 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.656 8.541 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.767 7.293 1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.981 8.856 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.910 7.555 2.639 1.00 0.00 H new ATOM 790 N ASP A 55 3.794 6.161 3.139 1.00 0.00 N ATOM 791 CA ASP A 55 3.608 5.518 4.439 1.00 0.00 C ATOM 792 C ASP A 55 3.844 4.012 4.319 1.00 0.00 C ATOM 793 O ASP A 55 3.441 3.397 3.331 1.00 0.00 O ATOM 794 CB ASP A 55 2.189 5.790 4.964 1.00 0.00 C ATOM 795 CG ASP A 55 2.048 5.634 6.473 1.00 0.00 C ATOM 796 OD1 ASP A 55 2.897 4.964 7.096 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.077 6.182 7.032 1.00 0.00 O ATOM 0 H ASP A 55 3.554 5.568 2.345 1.00 0.00 H new ATOM 0 HA ASP A 55 4.330 5.932 5.143 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.897 6.802 4.684 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.494 5.110 4.472 1.00 0.00 H new ATOM 802 N ARG A 56 4.480 3.421 5.330 1.00 0.00 N ATOM 803 CA ARG A 56 4.753 1.986 5.329 1.00 0.00 C ATOM 804 C ARG A 56 3.637 1.252 6.063 1.00 0.00 C ATOM 805 O ARG A 56 3.313 1.578 7.206 1.00 0.00 O ATOM 806 CB ARG A 56 6.103 1.684 5.990 1.00 0.00 C ATOM 807 CG ARG A 56 6.341 0.198 6.230 1.00 0.00 C ATOM 808 CD ARG A 56 7.737 -0.067 6.778 1.00 0.00 C ATOM 809 NE ARG A 56 7.732 -1.078 7.840 1.00 0.00 N ATOM 810 CZ ARG A 56 8.817 -1.749 8.245 1.00 0.00 C ATOM 811 NH1 ARG A 56 10.003 -1.519 7.687 1.00 0.00 N ATOM 812 NH2 ARG A 56 8.718 -2.651 9.216 1.00 0.00 N ATOM 0 H ARG A 56 4.815 3.913 6.158 1.00 0.00 H new ATOM 0 HA ARG A 56 4.797 1.642 4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.903 2.075 5.361 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.159 2.212 6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.597 -0.181 6.930 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.207 -0.348 5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.387 -0.397 5.968 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.156 0.862 7.165 1.00 0.00 H new ATOM 0 HE ARG A 56 6.845 -1.283 8.300 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.091 -0.826 6.944 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.824 -2.036 8.003 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.815 -2.832 9.653 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.545 -3.162 9.524 1.00 0.00 H new ATOM 826 N VAL A 57 3.040 0.278 5.385 1.00 0.00 N ATOM 827 CA VAL A 57 1.937 -0.492 5.950 1.00 0.00 C ATOM 828 C VAL A 57 2.080 -1.984 5.652 1.00 0.00 C ATOM 829 O VAL A 57 2.909 -2.386 4.839 1.00 0.00 O ATOM 830 CB VAL A 57 0.580 0.009 5.416 1.00 0.00 C ATOM 831 CG1 VAL A 57 0.232 1.357 6.030 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.597 0.099 3.896 1.00 0.00 C ATOM 0 H VAL A 57 3.303 0.002 4.439 1.00 0.00 H new ATOM 0 HA VAL A 57 1.972 -0.348 7.030 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.188 -0.709 5.704 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.729 1.696 5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 57 0.172 1.258 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.003 2.083 5.774 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.371 0.455 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.376 0.793 3.581 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.798 -0.886 3.475 1.00 0.00 H new ATOM 842 N LYS A 58 1.264 -2.800 6.318 1.00 0.00 N ATOM 843 CA LYS A 58 1.292 -4.250 6.119 1.00 0.00 C ATOM 844 C LYS A 58 0.126 -4.692 5.237 1.00 0.00 C ATOM 845 O LYS A 58 -1.029 -4.349 5.498 1.00 0.00 O ATOM 846 CB LYS A 58 1.245 -4.985 7.462 1.00 0.00 C ATOM 847 CG LYS A 58 0.347 -4.320 8.495 1.00 0.00 C ATOM 848 CD LYS A 58 0.364 -5.068 9.818 1.00 0.00 C ATOM 849 CE LYS A 58 1.755 -5.069 10.439 1.00 0.00 C ATOM 850 NZ LYS A 58 1.713 -4.890 11.919 1.00 0.00 N ATOM 0 H LYS A 58 0.575 -2.483 7.000 1.00 0.00 H new ATOM 0 HA LYS A 58 2.226 -4.504 5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.898 -6.005 7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.256 -5.054 7.864 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.674 -3.292 8.654 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.674 -4.275 8.115 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.343 -4.607 10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.033 -6.095 9.661 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.256 -6.008 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.349 -4.270 9.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.682 -4.897 12.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.259 -3.982 12.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.168 -5.666 12.347 1.00 0.00 H new ATOM 864 N VAL A 59 0.440 -5.442 4.183 1.00 0.00 N ATOM 865 CA VAL A 59 -0.572 -5.922 3.247 1.00 0.00 C ATOM 866 C VAL A 59 -0.595 -7.450 3.193 1.00 0.00 C ATOM 867 O VAL A 59 0.452 -8.096 3.246 1.00 0.00 O ATOM 868 CB VAL A 59 -0.315 -5.369 1.827 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.513 -5.607 0.922 1.00 0.00 C ATOM 870 CG2 VAL A 59 0.024 -3.887 1.879 1.00 0.00 C ATOM 0 H VAL A 59 1.391 -5.731 3.956 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.538 -5.565 3.605 1.00 0.00 H new ATOM 0 HB VAL A 59 0.538 -5.905 1.410 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.304 -5.208 -0.071 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.707 -6.677 0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.388 -5.107 1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.201 -3.519 0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -0.806 -3.339 2.325 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.921 -3.740 2.481 1.00 0.00 H new ATOM 880 N LEU A 60 -1.794 -8.020 3.082 1.00 0.00 N ATOM 881 CA LEU A 60 -1.951 -9.471 3.012 1.00 0.00 C ATOM 882 C LEU A 60 -2.018 -9.937 1.557 1.00 0.00 C ATOM 883 O LEU A 60 -2.697 -9.322 0.734 1.00 0.00 O ATOM 884 CB LEU A 60 -3.216 -9.905 3.763 1.00 0.00 C ATOM 885 CG LEU A 60 -2.975 -10.773 5.003 1.00 0.00 C ATOM 886 CD1 LEU A 60 -2.438 -12.141 4.609 1.00 0.00 C ATOM 887 CD2 LEU A 60 -2.021 -10.081 5.966 1.00 0.00 C ATOM 0 H LEU A 60 -2.670 -7.499 3.039 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.084 -9.933 3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.764 -9.012 4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.857 -10.454 3.074 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.930 -10.915 5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.275 -12.740 5.505 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.159 -12.643 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.495 -12.022 4.075 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.863 -10.714 6.839 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.067 -9.904 5.469 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.448 -9.129 6.280 1.00 0.00 H new ATOM 899 N ARG A 61 -1.307 -11.027 1.249 1.00 0.00 N ATOM 900 CA ARG A 61 -1.283 -11.578 -0.109 1.00 0.00 C ATOM 901 C ARG A 61 -2.689 -11.973 -0.568 1.00 0.00 C ATOM 902 O ARG A 61 -3.452 -12.575 0.192 1.00 0.00 O ATOM 903 CB ARG A 61 -0.351 -12.794 -0.178 1.00 0.00 C ATOM 904 CG ARG A 61 0.150 -13.104 -1.581 1.00 0.00 C ATOM 905 CD ARG A 61 0.567 -14.561 -1.715 1.00 0.00 C ATOM 906 NE ARG A 61 -0.586 -15.461 -1.797 1.00 0.00 N ATOM 907 CZ ARG A 61 -0.528 -16.775 -1.563 1.00 0.00 C ATOM 908 NH1 ARG A 61 0.624 -17.355 -1.232 1.00 0.00 N ATOM 909 NH2 ARG A 61 -1.628 -17.515 -1.659 1.00 0.00 N ATOM 0 H ARG A 61 -0.741 -11.544 1.922 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.907 -10.803 -0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.505 -12.621 0.474 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -0.877 -13.666 0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.633 -12.880 -2.306 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.996 -12.459 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.183 -14.680 -2.606 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.184 -14.841 -0.861 1.00 0.00 H new ATOM 0 HE ARG A 61 -1.489 -15.059 -2.048 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.473 -16.795 -1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.657 -18.359 -1.055 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -2.515 -17.080 -1.911 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.585 -18.518 -1.481 1.00 0.00 H new