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 13 SER OG : rot 52:sc= -0.16 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.233 X(o=-0.39,f=-0.37) USER MOD Set 2.1: A 1 MET N :NH3+ 161:sc= 0.347 (180deg=-0.138) USER MOD Set 2.2: A 22 THR OG1 : rot -120:sc= 0.00656 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.278 K(o=-0.28,f=-1.8!) USER MOD Single : A 4 THR OG1 : rot -79:sc= 0.103 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= 0.0142 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.019 7.802 -3.370 1.00 0.00 N ATOM 2 CA MET A 1 3.177 6.985 -4.292 1.00 0.00 C ATOM 3 C MET A 1 3.213 5.499 -3.920 1.00 0.00 C ATOM 4 O MET A 1 2.169 4.882 -3.704 1.00 0.00 O ATOM 5 CB MET A 1 3.652 7.201 -5.742 1.00 0.00 C ATOM 6 CG MET A 1 5.143 6.981 -5.960 1.00 0.00 C ATOM 7 SD MET A 1 5.717 7.628 -7.543 1.00 0.00 S ATOM 8 CE MET A 1 7.490 7.630 -7.282 1.00 0.00 C ATOM 0 H1 MET A 1 4.236 8.716 -3.816 1.00 0.00 H new ATOM 0 H2 MET A 1 3.504 7.964 -2.481 1.00 0.00 H new ATOM 0 H3 MET A 1 4.905 7.296 -3.169 1.00 0.00 H new ATOM 0 HA MET A 1 2.141 7.311 -4.199 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.099 6.526 -6.396 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.400 8.217 -6.046 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.699 7.459 -5.153 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.360 5.914 -5.908 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.989 8.005 -8.175 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.732 8.271 -6.435 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.829 6.614 -7.077 1.00 0.00 H new ATOM 20 N ASN A 2 4.417 4.934 -3.840 1.00 0.00 N ATOM 21 CA ASN A 2 4.589 3.528 -3.490 1.00 0.00 C ATOM 22 C ASN A 2 5.030 3.391 -2.038 1.00 0.00 C ATOM 23 O ASN A 2 5.831 4.190 -1.547 1.00 0.00 O ATOM 24 CB ASN A 2 5.620 2.868 -4.409 1.00 0.00 C ATOM 25 CG ASN A 2 5.152 2.788 -5.851 1.00 0.00 C ATOM 26 OD1 ASN A 2 5.488 3.643 -6.670 1.00 0.00 O ATOM 27 ND2 ASN A 2 4.375 1.759 -6.169 1.00 0.00 N ATOM 0 H ASN A 2 5.290 5.432 -4.014 1.00 0.00 H new ATOM 0 HA ASN A 2 3.630 3.026 -3.618 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.553 3.430 -4.365 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.835 1.863 -4.045 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.032 1.655 -7.124 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.121 1.073 -5.458 1.00 0.00 H new ATOM 34 N VAL A 3 4.503 2.381 -1.352 1.00 0.00 N ATOM 35 CA VAL A 3 4.846 2.154 0.047 1.00 0.00 C ATOM 36 C VAL A 3 5.090 0.673 0.331 1.00 0.00 C ATOM 37 O VAL A 3 4.354 -0.193 -0.149 1.00 0.00 O ATOM 38 CB VAL A 3 3.740 2.684 0.989 1.00 0.00 C ATOM 39 CG1 VAL A 3 3.408 4.135 0.668 1.00 0.00 C ATOM 40 CG2 VAL A 3 2.489 1.823 0.902 1.00 0.00 C ATOM 0 H VAL A 3 3.840 1.710 -1.740 1.00 0.00 H new ATOM 0 HA VAL A 3 5.768 2.703 0.239 1.00 0.00 H new ATOM 0 HB VAL A 3 4.119 2.633 2.010 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.628 4.488 1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.300 4.749 0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.058 4.209 -0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.728 2.218 1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.111 1.833 -0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.731 0.800 1.189 1.00 0.00 H new ATOM 50 N THR A 4 6.119 0.388 1.126 1.00 0.00 N ATOM 51 CA THR A 4 6.443 -0.988 1.484 1.00 0.00 C ATOM 52 C THR A 4 5.472 -1.478 2.551 1.00 0.00 C ATOM 53 O THR A 4 5.343 -0.865 3.613 1.00 0.00 O ATOM 54 CB THR A 4 7.886 -1.096 1.986 1.00 0.00 C ATOM 55 OG1 THR A 4 8.721 -0.152 1.334 1.00 0.00 O ATOM 56 CG2 THR A 4 8.494 -2.467 1.773 1.00 0.00 C ATOM 0 H THR A 4 6.739 1.089 1.532 1.00 0.00 H new ATOM 0 HA THR A 4 6.349 -1.614 0.596 1.00 0.00 H new ATOM 0 HB THR A 4 7.831 -0.901 3.057 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.955 -0.484 0.442 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.516 -2.474 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.905 -3.213 2.306 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.499 -2.701 0.709 1.00 0.00 H new ATOM 64 N VAL A 5 4.776 -2.570 2.255 1.00 0.00 N ATOM 65 CA VAL A 5 3.799 -3.128 3.180 1.00 0.00 C ATOM 66 C VAL A 5 4.176 -4.544 3.603 1.00 0.00 C ATOM 67 O VAL A 5 4.572 -5.366 2.776 1.00 0.00 O ATOM 68 CB VAL A 5 2.386 -3.141 2.557 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.806 -1.736 2.515 1.00 0.00 C ATOM 70 CG2 VAL A 5 2.417 -3.750 1.162 1.00 0.00 C ATOM 0 H VAL A 5 4.871 -3.086 1.380 1.00 0.00 H new ATOM 0 HA VAL A 5 3.796 -2.487 4.061 1.00 0.00 H new ATOM 0 HB VAL A 5 1.743 -3.759 3.184 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.810 -1.767 2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.741 -1.339 3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.450 -1.094 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.411 -3.749 0.742 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.077 -3.163 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.785 -4.774 1.220 1.00 0.00 H new ATOM 80 N GLU A 6 4.047 -4.826 4.896 1.00 0.00 N ATOM 81 CA GLU A 6 4.374 -6.145 5.417 1.00 0.00 C ATOM 82 C GLU A 6 3.216 -7.111 5.189 1.00 0.00 C ATOM 83 O GLU A 6 2.134 -6.950 5.758 1.00 0.00 O ATOM 84 CB GLU A 6 4.705 -6.064 6.910 1.00 0.00 C ATOM 85 CG GLU A 6 6.196 -6.152 7.208 1.00 0.00 C ATOM 86 CD GLU A 6 6.543 -5.743 8.629 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.903 -4.806 9.154 1.00 0.00 O ATOM 88 OE2 GLU A 6 7.457 -6.358 9.215 1.00 0.00 O ATOM 0 H GLU A 6 3.720 -4.161 5.597 1.00 0.00 H new ATOM 0 HA GLU A 6 5.249 -6.516 4.884 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.318 -5.127 7.309 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.190 -6.870 7.432 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.535 -7.174 7.037 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.739 -5.515 6.510 1.00 0.00 H new ATOM 95 N VAL A 7 3.457 -8.116 4.352 1.00 0.00 N ATOM 96 CA VAL A 7 2.445 -9.116 4.043 1.00 0.00 C ATOM 97 C VAL A 7 2.383 -10.168 5.141 1.00 0.00 C ATOM 98 O VAL A 7 3.415 -10.655 5.606 1.00 0.00 O ATOM 99 CB VAL A 7 2.708 -9.803 2.684 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.483 -8.823 1.541 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.114 -10.388 2.627 1.00 0.00 C ATOM 0 H VAL A 7 4.348 -8.258 3.875 1.00 0.00 H new ATOM 0 HA VAL A 7 1.489 -8.596 3.980 1.00 0.00 H new ATOM 0 HB VAL A 7 2.001 -10.626 2.577 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.672 -9.322 0.591 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.453 -8.467 1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.162 -7.977 1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.271 -10.865 1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.845 -9.591 2.761 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.233 -11.127 3.419 1.00 0.00 H new ATOM 111 N VAL A 8 1.169 -10.504 5.564 1.00 0.00 N ATOM 112 CA VAL A 8 0.981 -11.493 6.623 1.00 0.00 C ATOM 113 C VAL A 8 1.645 -12.815 6.244 1.00 0.00 C ATOM 114 O VAL A 8 1.317 -13.418 5.219 1.00 0.00 O ATOM 115 CB VAL A 8 -0.519 -11.736 6.916 1.00 0.00 C ATOM 116 CG1 VAL A 8 -0.695 -12.658 8.116 1.00 0.00 C ATOM 117 CG2 VAL A 8 -1.239 -10.416 7.149 1.00 0.00 C ATOM 0 H VAL A 8 0.304 -10.110 5.193 1.00 0.00 H new ATOM 0 HA VAL A 8 1.448 -11.095 7.524 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.960 -12.222 6.046 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.758 -12.814 8.302 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.218 -13.617 7.911 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.235 -12.204 8.994 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.292 -10.607 7.353 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.792 -9.903 8.000 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.150 -9.791 6.261 1.00 0.00 H new ATOM 127 N GLY A 9 2.594 -13.246 7.073 1.00 0.00 N ATOM 128 CA GLY A 9 3.314 -14.480 6.815 1.00 0.00 C ATOM 129 C GLY A 9 4.811 -14.250 6.722 1.00 0.00 C ATOM 130 O GLY A 9 5.444 -13.854 7.702 1.00 0.00 O ATOM 0 H GLY A 9 2.877 -12.758 7.923 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.105 -15.196 7.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.956 -14.922 5.885 1.00 0.00 H new ATOM 134 N GLU A 10 5.380 -14.496 5.542 1.00 0.00 N ATOM 135 CA GLU A 10 6.811 -14.311 5.325 1.00 0.00 C ATOM 136 C GLU A 10 7.077 -13.303 4.203 1.00 0.00 C ATOM 137 O GLU A 10 6.282 -13.177 3.270 1.00 0.00 O ATOM 138 CB GLU A 10 7.468 -15.656 4.996 1.00 0.00 C ATOM 139 CG GLU A 10 8.986 -15.596 4.870 1.00 0.00 C ATOM 140 CD GLU A 10 9.699 -15.556 6.211 1.00 0.00 C ATOM 141 OE1 GLU A 10 9.201 -14.877 7.134 1.00 0.00 O ATOM 142 OE2 GLU A 10 10.760 -16.204 6.337 1.00 0.00 O ATOM 0 H GLU A 10 4.870 -14.824 4.722 1.00 0.00 H new ATOM 0 HA GLU A 10 7.246 -13.913 6.242 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.207 -16.375 5.773 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.052 -16.032 4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.332 -16.464 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.261 -14.713 4.293 1.00 0.00 H new ATOM 149 N GLU A 11 8.212 -12.602 4.301 1.00 0.00 N ATOM 150 CA GLU A 11 8.620 -11.612 3.298 1.00 0.00 C ATOM 151 C GLU A 11 7.788 -10.330 3.377 1.00 0.00 C ATOM 152 O GLU A 11 6.752 -10.280 4.042 1.00 0.00 O ATOM 153 CB GLU A 11 8.532 -12.203 1.884 1.00 0.00 C ATOM 154 CG GLU A 11 9.750 -11.908 1.017 1.00 0.00 C ATOM 155 CD GLU A 11 9.537 -12.258 -0.446 1.00 0.00 C ATOM 156 OE1 GLU A 11 8.739 -13.176 -0.731 1.00 0.00 O ATOM 157 OE2 GLU A 11 10.171 -11.614 -1.309 1.00 0.00 O ATOM 0 H GLU A 11 8.870 -12.704 5.073 1.00 0.00 H new ATOM 0 HA GLU A 11 9.655 -11.350 3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.404 -13.283 1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.643 -11.810 1.391 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.000 -10.850 1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.604 -12.468 1.398 1.00 0.00 H new ATOM 164 N THR A 12 8.260 -9.297 2.676 1.00 0.00 N ATOM 165 CA THR A 12 7.586 -8.001 2.630 1.00 0.00 C ATOM 166 C THR A 12 7.375 -7.571 1.177 1.00 0.00 C ATOM 167 O THR A 12 8.280 -7.698 0.351 1.00 0.00 O ATOM 168 CB THR A 12 8.401 -6.943 3.384 1.00 0.00 C ATOM 169 OG1 THR A 12 8.635 -7.346 4.723 1.00 0.00 O ATOM 170 CG2 THR A 12 7.731 -5.586 3.426 1.00 0.00 C ATOM 0 H THR A 12 9.118 -9.337 2.126 1.00 0.00 H new ATOM 0 HA THR A 12 6.615 -8.097 3.115 1.00 0.00 H new ATOM 0 HB THR A 12 9.335 -6.853 2.829 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.158 -6.658 5.185 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.361 -4.886 3.974 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.583 -5.222 2.409 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.766 -5.672 3.925 1.00 0.00 H new ATOM 178 N SER A 13 6.176 -7.077 0.866 1.00 0.00 N ATOM 179 CA SER A 13 5.850 -6.648 -0.495 1.00 0.00 C ATOM 180 C SER A 13 5.586 -5.146 -0.561 1.00 0.00 C ATOM 181 O SER A 13 5.328 -4.504 0.455 1.00 0.00 O ATOM 182 CB SER A 13 4.626 -7.417 -1.006 1.00 0.00 C ATOM 183 OG SER A 13 4.207 -6.940 -2.274 1.00 0.00 O ATOM 0 H SER A 13 5.416 -6.964 1.536 1.00 0.00 H new ATOM 0 HA SER A 13 6.709 -6.865 -1.130 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.864 -8.478 -1.076 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.809 -7.320 -0.291 1.00 0.00 H new ATOM 0 HG SER A 13 4.971 -6.928 -2.888 1.00 0.00 H new ATOM 189 N GLU A 14 5.643 -4.593 -1.771 1.00 0.00 N ATOM 190 CA GLU A 14 5.397 -3.171 -1.975 1.00 0.00 C ATOM 191 C GLU A 14 4.064 -2.966 -2.686 1.00 0.00 C ATOM 192 O GLU A 14 3.849 -3.483 -3.783 1.00 0.00 O ATOM 193 CB GLU A 14 6.535 -2.539 -2.781 1.00 0.00 C ATOM 194 CG GLU A 14 7.920 -2.956 -2.310 1.00 0.00 C ATOM 195 CD GLU A 14 8.970 -1.894 -2.569 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.348 -1.707 -3.745 1.00 0.00 O ATOM 197 OE2 GLU A 14 9.415 -1.249 -1.595 1.00 0.00 O ATOM 0 H GLU A 14 5.858 -5.110 -2.624 1.00 0.00 H new ATOM 0 HA GLU A 14 5.354 -2.682 -1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.420 -2.811 -3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.452 -1.454 -2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.886 -3.175 -1.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.209 -3.878 -2.815 1.00 0.00 H new ATOM 204 N VAL A 15 3.169 -2.221 -2.048 1.00 0.00 N ATOM 205 CA VAL A 15 1.847 -1.957 -2.607 1.00 0.00 C ATOM 206 C VAL A 15 1.513 -0.468 -2.535 1.00 0.00 C ATOM 207 O VAL A 15 1.989 0.242 -1.649 1.00 0.00 O ATOM 208 CB VAL A 15 0.760 -2.775 -1.869 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.624 -2.490 -2.436 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.069 -4.267 -1.939 1.00 0.00 C ATOM 0 H VAL A 15 3.335 -1.787 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 15 1.864 -2.263 -3.653 1.00 0.00 H new ATOM 0 HB VAL A 15 0.765 -2.468 -0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.366 -3.079 -1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.852 -1.430 -2.325 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.646 -2.757 -3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.293 -4.824 -1.414 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.101 -4.583 -2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.034 -4.461 -1.471 1.00 0.00 H new ATOM 220 N ALA A 16 0.693 -0.001 -3.473 1.00 0.00 N ATOM 221 CA ALA A 16 0.296 1.398 -3.513 1.00 0.00 C ATOM 222 C ALA A 16 -0.889 1.647 -2.590 1.00 0.00 C ATOM 223 O ALA A 16 -1.760 0.788 -2.435 1.00 0.00 O ATOM 224 CB ALA A 16 -0.045 1.812 -4.935 1.00 0.00 C ATOM 0 H ALA A 16 0.292 -0.574 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 16 1.134 2.002 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.340 2.861 -4.948 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.827 1.673 -5.574 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.867 1.199 -5.305 1.00 0.00 H new ATOM 230 N VAL A 17 -0.913 2.825 -1.975 1.00 0.00 N ATOM 231 CA VAL A 17 -1.995 3.183 -1.055 1.00 0.00 C ATOM 232 C VAL A 17 -2.811 4.372 -1.563 1.00 0.00 C ATOM 233 O VAL A 17 -2.300 5.233 -2.283 1.00 0.00 O ATOM 234 CB VAL A 17 -1.464 3.509 0.359 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.852 2.276 1.004 1.00 0.00 C ATOM 236 CG2 VAL A 17 -0.456 4.647 0.315 1.00 0.00 C ATOM 0 H VAL A 17 -0.202 3.546 -2.094 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.641 2.307 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.309 3.830 0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.485 2.530 1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.608 1.495 1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.024 1.918 0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.099 4.856 1.323 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.386 4.363 -0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.932 5.539 -0.093 1.00 0.00 H new ATOM 246 N ASP A 18 -4.085 4.404 -1.172 1.00 0.00 N ATOM 247 CA ASP A 18 -4.996 5.474 -1.568 1.00 0.00 C ATOM 248 C ASP A 18 -4.722 6.744 -0.769 1.00 0.00 C ATOM 249 O ASP A 18 -4.625 7.835 -1.333 1.00 0.00 O ATOM 250 CB ASP A 18 -6.446 5.033 -1.349 1.00 0.00 C ATOM 251 CG ASP A 18 -7.446 5.971 -1.997 1.00 0.00 C ATOM 252 OD1 ASP A 18 -7.541 7.136 -1.558 1.00 0.00 O ATOM 253 OD2 ASP A 18 -8.138 5.537 -2.941 1.00 0.00 O ATOM 0 H ASP A 18 -4.511 3.694 -0.576 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.835 5.686 -2.625 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.581 4.029 -1.752 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.647 4.977 -0.279 1.00 0.00 H new ATOM 258 N ASP A 19 -4.605 6.590 0.551 1.00 0.00 N ATOM 259 CA ASP A 19 -4.348 7.720 1.448 1.00 0.00 C ATOM 260 C ASP A 19 -3.071 8.477 1.070 1.00 0.00 C ATOM 261 O ASP A 19 -2.909 9.642 1.436 1.00 0.00 O ATOM 262 CB ASP A 19 -4.241 7.234 2.896 1.00 0.00 C ATOM 263 CG ASP A 19 -5.597 7.025 3.539 1.00 0.00 C ATOM 264 OD1 ASP A 19 -6.165 5.923 3.383 1.00 0.00 O ATOM 265 OD2 ASP A 19 -6.092 7.964 4.198 1.00 0.00 O ATOM 0 H ASP A 19 -4.684 5.690 1.025 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.189 8.406 1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.682 6.299 2.922 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.674 7.960 3.479 1.00 0.00 H new ATOM 270 N ASP A 20 -2.168 7.811 0.348 1.00 0.00 N ATOM 271 CA ASP A 20 -0.905 8.421 -0.068 1.00 0.00 C ATOM 272 C ASP A 20 -1.113 9.807 -0.686 1.00 0.00 C ATOM 273 O ASP A 20 -0.426 10.761 -0.319 1.00 0.00 O ATOM 274 CB ASP A 20 -0.181 7.507 -1.062 1.00 0.00 C ATOM 275 CG ASP A 20 1.223 7.150 -0.609 1.00 0.00 C ATOM 276 OD1 ASP A 20 1.391 6.753 0.565 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.155 7.263 -1.429 1.00 0.00 O ATOM 0 H ASP A 20 -2.289 6.847 0.039 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.293 8.547 0.825 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.759 6.593 -1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.132 7.999 -2.033 1.00 0.00 H new ATOM 282 N GLY A 21 -2.055 9.915 -1.625 1.00 0.00 N ATOM 283 CA GLY A 21 -2.314 11.198 -2.266 1.00 0.00 C ATOM 284 C GLY A 21 -1.487 11.427 -3.519 1.00 0.00 C ATOM 285 O GLY A 21 -1.692 12.407 -4.238 1.00 0.00 O ATOM 0 H GLY A 21 -2.639 9.145 -1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.372 11.260 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.110 11.998 -1.555 1.00 0.00 H new ATOM 289 N THR A 22 -0.538 10.534 -3.762 1.00 0.00 N ATOM 290 CA THR A 22 0.354 10.638 -4.915 1.00 0.00 C ATOM 291 C THR A 22 -0.255 9.994 -6.166 1.00 0.00 C ATOM 292 O THR A 22 -1.371 9.474 -6.133 1.00 0.00 O ATOM 293 CB THR A 22 1.715 9.996 -4.605 1.00 0.00 C ATOM 294 OG1 THR A 22 1.854 9.733 -3.218 1.00 0.00 O ATOM 295 CG2 THR A 22 2.887 10.858 -5.023 1.00 0.00 C ATOM 0 H THR A 22 -0.363 9.721 -3.172 1.00 0.00 H new ATOM 0 HA THR A 22 0.496 11.699 -5.119 1.00 0.00 H new ATOM 0 HB THR A 22 1.731 9.071 -5.182 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.627 10.223 -2.868 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.819 10.349 -4.777 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.843 11.036 -6.098 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.844 11.811 -4.496 1.00 0.00 H new ATOM 303 N TYR A 23 0.493 10.051 -7.271 1.00 0.00 N ATOM 304 CA TYR A 23 0.046 9.498 -8.554 1.00 0.00 C ATOM 305 C TYR A 23 -0.312 8.015 -8.443 1.00 0.00 C ATOM 306 O TYR A 23 -1.198 7.536 -9.152 1.00 0.00 O ATOM 307 CB TYR A 23 1.129 9.683 -9.621 1.00 0.00 C ATOM 308 CG TYR A 23 1.222 11.093 -10.164 1.00 0.00 C ATOM 309 CD1 TYR A 23 1.821 12.106 -9.424 1.00 0.00 C ATOM 310 CD2 TYR A 23 0.714 11.412 -11.418 1.00 0.00 C ATOM 311 CE1 TYR A 23 1.909 13.394 -9.917 1.00 0.00 C ATOM 312 CE2 TYR A 23 0.798 12.697 -11.917 1.00 0.00 C ATOM 313 CZ TYR A 23 1.397 13.684 -11.164 1.00 0.00 C ATOM 314 OH TYR A 23 1.483 14.966 -11.658 1.00 0.00 O ATOM 0 H TYR A 23 1.419 10.478 -7.303 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.853 10.043 -8.843 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.094 9.403 -9.198 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.932 8.999 -10.446 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.224 11.883 -8.447 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.245 10.642 -12.012 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.376 14.170 -9.328 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.396 12.927 -12.893 1.00 0.00 H new ATOM 0 HH TYR A 23 1.076 15.001 -12.549 1.00 0.00 H new ATOM 324 N ALA A 24 0.376 7.290 -7.559 1.00 0.00 N ATOM 325 CA ALA A 24 0.113 5.863 -7.377 1.00 0.00 C ATOM 326 C ALA A 24 -1.357 5.609 -7.042 1.00 0.00 C ATOM 327 O ALA A 24 -1.930 4.611 -7.474 1.00 0.00 O ATOM 328 CB ALA A 24 1.000 5.287 -6.286 1.00 0.00 C ATOM 0 H ALA A 24 1.114 7.665 -6.963 1.00 0.00 H new ATOM 0 HA ALA A 24 0.342 5.364 -8.319 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.788 4.224 -6.167 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.047 5.419 -6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.803 5.803 -5.346 1.00 0.00 H new ATOM 334 N ASP A 25 -1.967 6.521 -6.282 1.00 0.00 N ATOM 335 CA ASP A 25 -3.375 6.390 -5.912 1.00 0.00 C ATOM 336 C ASP A 25 -4.259 6.388 -7.161 1.00 0.00 C ATOM 337 O ASP A 25 -5.165 5.563 -7.292 1.00 0.00 O ATOM 338 CB ASP A 25 -3.785 7.543 -4.987 1.00 0.00 C ATOM 339 CG ASP A 25 -5.237 7.464 -4.538 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.828 6.365 -4.603 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.783 8.506 -4.120 1.00 0.00 O ATOM 0 H ASP A 25 -1.509 7.354 -5.913 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.508 5.444 -5.387 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.139 7.543 -4.109 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.622 8.489 -5.502 1.00 0.00 H new ATOM 346 N LEU A 26 -3.973 7.311 -8.082 1.00 0.00 N ATOM 347 CA LEU A 26 -4.726 7.423 -9.330 1.00 0.00 C ATOM 348 C LEU A 26 -4.608 6.142 -10.159 1.00 0.00 C ATOM 349 O LEU A 26 -5.613 5.599 -10.618 1.00 0.00 O ATOM 350 CB LEU A 26 -4.228 8.626 -10.144 1.00 0.00 C ATOM 351 CG LEU A 26 -5.245 9.235 -11.119 1.00 0.00 C ATOM 352 CD1 LEU A 26 -5.618 8.237 -12.206 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.487 9.708 -10.374 1.00 0.00 C ATOM 0 H LEU A 26 -3.222 7.994 -7.985 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.776 7.572 -9.080 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.907 9.403 -9.450 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.348 8.320 -10.710 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.782 10.099 -11.596 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.340 8.691 -12.885 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.724 7.954 -12.763 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.057 7.350 -11.750 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.195 10.136 -11.083 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.950 8.863 -9.865 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.206 10.464 -9.641 1.00 0.00 H new ATOM 365 N VAL A 27 -3.375 5.662 -10.342 1.00 0.00 N ATOM 366 CA VAL A 27 -3.136 4.438 -11.113 1.00 0.00 C ATOM 367 C VAL A 27 -3.644 3.202 -10.367 1.00 0.00 C ATOM 368 O VAL A 27 -4.099 2.240 -10.986 1.00 0.00 O ATOM 369 CB VAL A 27 -1.643 4.247 -11.472 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.205 5.273 -12.509 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.763 4.324 -10.233 1.00 0.00 C ATOM 0 H VAL A 27 -2.532 6.098 -9.970 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.695 4.552 -12.042 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.527 3.252 -11.901 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.152 5.122 -12.748 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.803 5.155 -13.413 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.346 6.277 -12.109 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.280 4.186 -10.518 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.884 5.299 -9.761 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.054 3.542 -9.531 1.00 0.00 H new ATOM 381 N ARG A 28 -3.571 3.239 -9.035 1.00 0.00 N ATOM 382 CA ARG A 28 -4.034 2.128 -8.204 1.00 0.00 C ATOM 383 C ARG A 28 -5.514 1.836 -8.467 1.00 0.00 C ATOM 384 O ARG A 28 -5.935 0.679 -8.461 1.00 0.00 O ATOM 385 CB ARG A 28 -3.812 2.448 -6.721 1.00 0.00 C ATOM 386 CG ARG A 28 -4.361 1.394 -5.771 1.00 0.00 C ATOM 387 CD ARG A 28 -5.571 1.913 -5.008 1.00 0.00 C ATOM 388 NE ARG A 28 -5.579 1.474 -3.612 1.00 0.00 N ATOM 389 CZ ARG A 28 -6.657 1.513 -2.823 1.00 0.00 C ATOM 390 NH1 ARG A 28 -7.814 1.984 -3.282 1.00 0.00 N ATOM 391 NH2 ARG A 28 -6.577 1.083 -1.568 1.00 0.00 N ATOM 0 H ARG A 28 -3.195 4.028 -8.509 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.457 1.240 -8.463 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.743 2.563 -6.541 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.279 3.406 -6.493 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.638 0.503 -6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.584 1.097 -5.066 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.580 3.002 -5.044 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.482 1.570 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.709 1.117 -3.217 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.883 2.319 -4.243 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.632 2.010 -2.673 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.693 0.723 -1.207 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.399 1.113 -0.965 1.00 0.00 H new ATOM 405 N ALA A 29 -6.293 2.894 -8.703 1.00 0.00 N ATOM 406 CA ALA A 29 -7.723 2.756 -8.979 1.00 0.00 C ATOM 407 C ALA A 29 -7.973 1.964 -10.261 1.00 0.00 C ATOM 408 O ALA A 29 -9.031 1.353 -10.420 1.00 0.00 O ATOM 409 CB ALA A 29 -8.383 4.124 -9.065 1.00 0.00 C ATOM 0 H ALA A 29 -5.956 3.857 -8.708 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.167 2.201 -8.153 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.446 4.003 -9.271 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.254 4.650 -8.119 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.922 4.701 -9.867 1.00 0.00 H new ATOM 415 N VAL A 30 -6.996 1.968 -11.170 1.00 0.00 N ATOM 416 CA VAL A 30 -7.121 1.234 -12.427 1.00 0.00 C ATOM 417 C VAL A 30 -6.801 -0.255 -12.230 1.00 0.00 C ATOM 418 O VAL A 30 -6.828 -1.032 -13.186 1.00 0.00 O ATOM 419 CB VAL A 30 -6.191 1.819 -13.515 1.00 0.00 C ATOM 420 CG1 VAL A 30 -6.525 1.239 -14.883 1.00 0.00 C ATOM 421 CG2 VAL A 30 -6.285 3.339 -13.543 1.00 0.00 C ATOM 0 H VAL A 30 -6.115 2.469 -11.059 1.00 0.00 H new ATOM 0 HA VAL A 30 -8.155 1.337 -12.756 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.166 1.542 -13.268 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.858 1.666 -15.632 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.400 0.156 -14.860 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.557 1.479 -15.138 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.623 3.730 -14.315 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.311 3.636 -13.760 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.988 3.740 -12.574 1.00 0.00 H new ATOM 431 N ASP A 31 -6.511 -0.650 -10.981 1.00 0.00 N ATOM 432 CA ASP A 31 -6.207 -2.039 -10.651 1.00 0.00 C ATOM 433 C ASP A 31 -5.099 -2.599 -11.547 1.00 0.00 C ATOM 434 O ASP A 31 -5.332 -3.493 -12.363 1.00 0.00 O ATOM 435 CB ASP A 31 -7.471 -2.895 -10.749 1.00 0.00 C ATOM 436 CG ASP A 31 -7.328 -4.224 -10.033 1.00 0.00 C ATOM 437 OD1 ASP A 31 -7.322 -4.226 -8.784 1.00 0.00 O ATOM 438 OD2 ASP A 31 -7.215 -5.260 -10.720 1.00 0.00 O ATOM 0 H ASP A 31 -6.482 -0.017 -10.182 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.842 -2.070 -9.624 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.312 -2.346 -10.325 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.704 -3.074 -11.799 1.00 0.00 H new ATOM 443 N LEU A 32 -3.892 -2.064 -11.384 1.00 0.00 N ATOM 444 CA LEU A 32 -2.744 -2.507 -12.171 1.00 0.00 C ATOM 445 C LEU A 32 -1.614 -3.002 -11.263 1.00 0.00 C ATOM 446 O LEU A 32 -0.434 -2.863 -11.592 1.00 0.00 O ATOM 447 CB LEU A 32 -2.245 -1.363 -13.062 1.00 0.00 C ATOM 448 CG LEU A 32 -2.557 -1.515 -14.553 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.024 -1.216 -14.830 1.00 0.00 C ATOM 450 CD2 LEU A 32 -1.660 -0.603 -15.377 1.00 0.00 C ATOM 0 H LEU A 32 -3.683 -1.323 -10.714 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.061 -3.338 -12.801 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.684 -0.430 -12.708 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.166 -1.273 -12.940 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.361 -2.547 -14.842 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.224 -1.330 -15.895 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.649 -1.909 -14.267 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.251 -0.194 -14.526 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.894 -0.722 -16.435 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.827 0.433 -15.083 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.616 -0.866 -15.204 1.00 0.00 H new ATOM 462 N SER A 33 -1.980 -3.585 -10.120 1.00 0.00 N ATOM 463 CA SER A 33 -0.996 -4.100 -9.173 1.00 0.00 C ATOM 464 C SER A 33 -0.912 -5.624 -9.249 1.00 0.00 C ATOM 465 O SER A 33 -1.933 -6.310 -9.184 1.00 0.00 O ATOM 466 CB SER A 33 -1.348 -3.664 -7.747 1.00 0.00 C ATOM 467 OG SER A 33 -0.816 -2.381 -7.456 1.00 0.00 O ATOM 0 H SER A 33 -2.950 -3.711 -9.830 1.00 0.00 H new ATOM 0 HA SER A 33 -0.023 -3.688 -9.439 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.431 -3.647 -7.626 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.959 -4.392 -7.035 1.00 0.00 H new ATOM 0 HG SER A 33 -1.057 -2.127 -6.541 1.00 0.00 H new ATOM 473 N PRO A 34 0.312 -6.176 -9.383 1.00 0.00 N ATOM 474 CA PRO A 34 0.523 -7.630 -9.463 1.00 0.00 C ATOM 475 C PRO A 34 0.166 -8.348 -8.160 1.00 0.00 C ATOM 476 O PRO A 34 -0.272 -9.499 -8.177 1.00 0.00 O ATOM 477 CB PRO A 34 2.023 -7.761 -9.753 1.00 0.00 C ATOM 478 CG PRO A 34 2.623 -6.496 -9.247 1.00 0.00 C ATOM 479 CD PRO A 34 1.585 -5.432 -9.462 1.00 0.00 C ATOM 0 HA PRO A 34 -0.113 -8.088 -10.221 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.448 -8.629 -9.249 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.210 -7.888 -10.819 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.882 -6.581 -8.192 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.542 -6.258 -9.782 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.644 -4.654 -8.701 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.705 -4.943 -10.428 1.00 0.00 H new ATOM 487 N HIS A 35 0.357 -7.660 -7.032 1.00 0.00 N ATOM 488 CA HIS A 35 0.055 -8.231 -5.720 1.00 0.00 C ATOM 489 C HIS A 35 -1.446 -8.183 -5.430 1.00 0.00 C ATOM 490 O HIS A 35 -2.001 -9.120 -4.855 1.00 0.00 O ATOM 491 CB HIS A 35 0.822 -7.493 -4.616 1.00 0.00 C ATOM 492 CG HIS A 35 2.249 -7.191 -4.969 1.00 0.00 C ATOM 493 ND1 HIS A 35 2.741 -5.907 -5.084 1.00 0.00 N ATOM 494 CD2 HIS A 35 3.292 -8.015 -5.236 1.00 0.00 C ATOM 495 CE1 HIS A 35 4.021 -5.955 -5.408 1.00 0.00 C ATOM 496 NE2 HIS A 35 4.380 -7.221 -5.505 1.00 0.00 N ATOM 0 H HIS A 35 0.719 -6.707 -7.002 1.00 0.00 H new ATOM 0 HA HIS A 35 0.372 -9.274 -5.734 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.307 -6.559 -4.391 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.802 -8.095 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.271 -9.095 -5.237 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.665 -5.102 -5.567 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.314 -7.556 -5.741 1.00 0.00 H new ATOM 505 N GLU A 36 -2.093 -7.085 -5.836 1.00 0.00 N ATOM 506 CA GLU A 36 -3.531 -6.898 -5.632 1.00 0.00 C ATOM 507 C GLU A 36 -3.935 -7.209 -4.190 1.00 0.00 C ATOM 508 O GLU A 36 -4.472 -8.280 -3.897 1.00 0.00 O ATOM 509 CB GLU A 36 -4.325 -7.770 -6.611 1.00 0.00 C ATOM 510 CG GLU A 36 -5.326 -6.985 -7.445 1.00 0.00 C ATOM 511 CD GLU A 36 -6.594 -6.650 -6.682 1.00 0.00 C ATOM 512 OE1 GLU A 36 -6.539 -5.773 -5.794 1.00 0.00 O ATOM 513 OE2 GLU A 36 -7.642 -7.265 -6.973 1.00 0.00 O ATOM 0 H GLU A 36 -1.637 -6.307 -6.312 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.764 -5.851 -5.824 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.630 -8.281 -7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.855 -8.541 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.860 -6.062 -7.789 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.584 -7.562 -8.333 1.00 0.00 H new ATOM 520 N VAL A 37 -3.672 -6.262 -3.292 1.00 0.00 N ATOM 521 CA VAL A 37 -4.004 -6.431 -1.880 1.00 0.00 C ATOM 522 C VAL A 37 -4.710 -5.195 -1.321 1.00 0.00 C ATOM 523 O VAL A 37 -4.649 -4.113 -1.911 1.00 0.00 O ATOM 524 CB VAL A 37 -2.745 -6.714 -1.034 1.00 0.00 C ATOM 525 CG1 VAL A 37 -2.101 -8.028 -1.448 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.752 -5.567 -1.149 1.00 0.00 C ATOM 0 H VAL A 37 -3.230 -5.371 -3.517 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.676 -7.287 -1.819 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.048 -6.799 0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.215 -8.207 -0.838 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.811 -8.842 -1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.814 -7.978 -2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.871 -5.786 -0.545 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.456 -5.445 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.216 -4.647 -0.793 1.00 0.00 H new ATOM 536 N THR A 38 -5.377 -5.364 -0.179 1.00 0.00 N ATOM 537 CA THR A 38 -6.092 -4.264 0.468 1.00 0.00 C ATOM 538 C THR A 38 -5.238 -3.634 1.566 1.00 0.00 C ATOM 539 O THR A 38 -4.893 -4.292 2.550 1.00 0.00 O ATOM 540 CB THR A 38 -7.423 -4.750 1.062 1.00 0.00 C ATOM 541 OG1 THR A 38 -7.593 -6.146 0.871 1.00 0.00 O ATOM 542 CG2 THR A 38 -8.632 -4.055 0.472 1.00 0.00 C ATOM 0 H THR A 38 -5.437 -6.253 0.317 1.00 0.00 H new ATOM 0 HA THR A 38 -6.300 -3.512 -0.293 1.00 0.00 H new ATOM 0 HB THR A 38 -7.363 -4.507 2.123 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.447 -6.428 1.260 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.538 -4.445 0.935 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.562 -2.983 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.667 -4.236 -0.602 1.00 0.00 H new ATOM 550 N VAL A 39 -4.901 -2.358 1.391 1.00 0.00 N ATOM 551 CA VAL A 39 -4.089 -1.635 2.367 1.00 0.00 C ATOM 552 C VAL A 39 -4.913 -0.562 3.080 1.00 0.00 C ATOM 553 O VAL A 39 -5.565 0.262 2.434 1.00 0.00 O ATOM 554 CB VAL A 39 -2.854 -0.987 1.699 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.269 0.030 0.642 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.953 -0.348 2.746 1.00 0.00 C ATOM 0 H VAL A 39 -5.178 -1.803 0.581 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.745 -2.362 3.103 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.290 -1.773 1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.379 0.469 0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.860 -0.466 -0.128 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.865 0.816 1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.089 0.103 2.257 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.508 0.421 3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.615 -1.109 3.449 1.00 0.00 H new ATOM 566 N LEU A 40 -4.887 -0.577 4.414 1.00 0.00 N ATOM 567 CA LEU A 40 -5.640 0.400 5.202 1.00 0.00 C ATOM 568 C LEU A 40 -4.721 1.204 6.120 1.00 0.00 C ATOM 569 O LEU A 40 -3.914 0.638 6.859 1.00 0.00 O ATOM 570 CB LEU A 40 -6.729 -0.299 6.027 1.00 0.00 C ATOM 571 CG LEU A 40 -6.226 -1.322 7.052 1.00 0.00 C ATOM 572 CD1 LEU A 40 -6.119 -0.692 8.433 1.00 0.00 C ATOM 573 CD2 LEU A 40 -7.146 -2.534 7.087 1.00 0.00 C ATOM 0 H LEU A 40 -4.357 -1.250 4.968 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.112 1.093 4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.307 0.462 6.552 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.412 -0.802 5.343 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.232 -1.651 6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.760 -1.435 9.145 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.421 0.144 8.398 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.099 -0.333 8.746 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.775 -3.251 7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.152 -2.219 7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.170 -3.001 6.102 1.00 0.00 H new ATOM 585 N VAL A 41 -4.856 2.530 6.073 1.00 0.00 N ATOM 586 CA VAL A 41 -4.046 3.418 6.903 1.00 0.00 C ATOM 587 C VAL A 41 -4.923 4.225 7.853 1.00 0.00 C ATOM 588 O VAL A 41 -5.882 4.874 7.432 1.00 0.00 O ATOM 589 CB VAL A 41 -3.207 4.398 6.053 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.241 5.179 6.934 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.453 3.662 4.953 1.00 0.00 C ATOM 0 H VAL A 41 -5.520 3.012 5.467 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.371 2.779 7.472 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.890 5.103 5.579 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.659 5.864 6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.803 5.747 7.676 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.569 4.486 7.440 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.871 4.376 4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.784 2.927 5.400 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.164 3.156 4.301 1.00 0.00 H new ATOM 759 N GLU A 53 5.402 11.274 1.186 1.00 0.00 N ATOM 760 CA GLU A 53 4.048 11.023 1.678 1.00 0.00 C ATOM 761 C GLU A 53 3.737 9.526 1.696 1.00 0.00 C ATOM 762 O GLU A 53 2.682 9.097 1.228 1.00 0.00 O ATOM 763 CB GLU A 53 3.006 11.770 0.831 1.00 0.00 C ATOM 764 CG GLU A 53 3.439 13.166 0.400 1.00 0.00 C ATOM 765 CD GLU A 53 2.442 14.233 0.805 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.501 14.494 0.026 1.00 0.00 O ATOM 767 OE2 GLU A 53 2.598 14.804 1.905 1.00 0.00 O ATOM 0 HA GLU A 53 3.996 11.398 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.785 11.179 -0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 53 2.080 11.848 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.410 13.394 0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.568 13.185 -0.682 1.00 0.00 H new ATOM 774 N VAL A 54 4.662 8.735 2.241 1.00 0.00 N ATOM 775 CA VAL A 54 4.478 7.283 2.318 1.00 0.00 C ATOM 776 C VAL A 54 4.157 6.820 3.736 1.00 0.00 C ATOM 777 O VAL A 54 4.401 7.535 4.710 1.00 0.00 O ATOM 778 CB VAL A 54 5.725 6.512 1.839 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.936 6.707 0.346 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.962 6.930 2.628 1.00 0.00 C ATOM 0 H VAL A 54 5.541 9.071 2.634 1.00 0.00 H new ATOM 0 HA VAL A 54 3.637 7.065 1.660 1.00 0.00 H new ATOM 0 HB VAL A 54 5.559 5.450 2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.821 6.155 0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 54 5.065 6.339 -0.196 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.074 7.767 0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.827 6.372 2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.137 7.997 2.492 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.807 6.720 3.686 1.00 0.00 H new ATOM 790 N ASP A 55 3.620 5.604 3.834 1.00 0.00 N ATOM 791 CA ASP A 55 3.268 5.006 5.117 1.00 0.00 C ATOM 792 C ASP A 55 3.412 3.486 5.055 1.00 0.00 C ATOM 793 O ASP A 55 3.147 2.874 4.019 1.00 0.00 O ATOM 794 CB ASP A 55 1.830 5.368 5.502 1.00 0.00 C ATOM 795 CG ASP A 55 1.680 6.824 5.895 1.00 0.00 C ATOM 796 OD1 ASP A 55 2.194 7.206 6.969 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.046 7.581 5.132 1.00 0.00 O ATOM 0 H ASP A 55 3.418 5.010 3.029 1.00 0.00 H new ATOM 0 HA ASP A 55 3.949 5.399 5.872 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.168 5.152 4.663 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.510 4.737 6.331 1.00 0.00 H new ATOM 802 N ARG A 56 3.818 2.880 6.167 1.00 0.00 N ATOM 803 CA ARG A 56 3.977 1.429 6.225 1.00 0.00 C ATOM 804 C ARG A 56 2.712 0.783 6.781 1.00 0.00 C ATOM 805 O ARG A 56 2.240 1.139 7.862 1.00 0.00 O ATOM 806 CB ARG A 56 5.188 1.043 7.082 1.00 0.00 C ATOM 807 CG ARG A 56 5.359 -0.462 7.260 1.00 0.00 C ATOM 808 CD ARG A 56 6.613 -0.969 6.562 1.00 0.00 C ATOM 809 NE ARG A 56 7.754 -1.066 7.475 1.00 0.00 N ATOM 810 CZ ARG A 56 9.027 -1.128 7.077 1.00 0.00 C ATOM 811 NH1 ARG A 56 9.332 -1.109 5.782 1.00 0.00 N ATOM 812 NH2 ARG A 56 10.000 -1.210 7.977 1.00 0.00 N ATOM 0 H ARG A 56 4.042 3.367 7.035 1.00 0.00 H new ATOM 0 HA ARG A 56 4.147 1.065 5.212 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.090 1.451 6.625 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.090 1.507 8.063 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.412 -0.700 8.322 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.486 -0.978 6.861 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.414 -1.948 6.127 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.864 -0.300 5.739 1.00 0.00 H new ATOM 0 HE ARG A 56 7.564 -1.088 8.477 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.591 -1.047 5.084 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.307 -1.157 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.775 -1.226 8.972 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.973 -1.257 7.674 1.00 0.00 H new ATOM 826 N VAL A 57 2.164 -0.159 6.018 1.00 0.00 N ATOM 827 CA VAL A 57 0.942 -0.859 6.400 1.00 0.00 C ATOM 828 C VAL A 57 1.060 -2.359 6.123 1.00 0.00 C ATOM 829 O VAL A 57 1.933 -2.792 5.372 1.00 0.00 O ATOM 830 CB VAL A 57 -0.272 -0.295 5.622 1.00 0.00 C ATOM 831 CG1 VAL A 57 -1.574 -0.930 6.086 1.00 0.00 C ATOM 832 CG2 VAL A 57 -0.343 1.220 5.752 1.00 0.00 C ATOM 0 H VAL A 57 2.552 -0.457 5.123 1.00 0.00 H new ATOM 0 HA VAL A 57 0.794 -0.705 7.469 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.132 -0.546 4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.405 -0.511 5.519 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.531 -2.007 5.925 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.720 -0.727 7.147 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.204 1.593 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -0.444 1.491 6.803 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.568 1.663 5.349 1.00 0.00 H new ATOM 842 N LYS A 58 0.169 -3.146 6.722 1.00 0.00 N ATOM 843 CA LYS A 58 0.166 -4.592 6.523 1.00 0.00 C ATOM 844 C LYS A 58 -0.953 -4.991 5.565 1.00 0.00 C ATOM 845 O LYS A 58 -2.116 -4.641 5.777 1.00 0.00 O ATOM 846 CB LYS A 58 0.007 -5.327 7.856 1.00 0.00 C ATOM 847 CG LYS A 58 -0.991 -4.678 8.806 1.00 0.00 C ATOM 848 CD LYS A 58 -1.132 -5.473 10.096 1.00 0.00 C ATOM 849 CE LYS A 58 0.213 -5.661 10.785 1.00 0.00 C ATOM 850 NZ LYS A 58 0.067 -5.882 12.252 1.00 0.00 N ATOM 0 H LYS A 58 -0.560 -2.806 7.349 1.00 0.00 H new ATOM 0 HA LYS A 58 1.124 -4.878 6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.308 -6.352 7.659 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.978 -5.381 8.347 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.668 -3.663 9.037 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.962 -4.600 8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.818 -4.958 10.769 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.570 -6.447 9.878 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.731 -6.511 10.341 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.834 -4.782 10.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.007 -6.005 12.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.404 -5.060 12.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.504 -6.735 12.419 1.00 0.00 H new ATOM 864 N VAL A 59 -0.593 -5.715 4.508 1.00 0.00 N ATOM 865 CA VAL A 59 -1.566 -6.152 3.510 1.00 0.00 C ATOM 866 C VAL A 59 -1.579 -7.671 3.362 1.00 0.00 C ATOM 867 O VAL A 59 -0.533 -8.320 3.407 1.00 0.00 O ATOM 868 CB VAL A 59 -1.284 -5.527 2.129 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.598 -4.039 2.137 1.00 0.00 C ATOM 870 CG2 VAL A 59 0.157 -5.773 1.704 1.00 0.00 C ATOM 0 H VAL A 59 0.365 -6.011 4.320 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.539 -5.815 3.868 1.00 0.00 H new ATOM 0 HB VAL A 59 -1.936 -6.009 1.401 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.392 -3.618 1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.650 -3.890 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -0.978 -3.540 2.882 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.330 -5.322 0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.833 -5.327 2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.341 -6.846 1.646 1.00 0.00 H new ATOM 880 N LEU A 60 -2.771 -8.230 3.171 1.00 0.00 N ATOM 881 CA LEU A 60 -2.923 -9.670 2.996 1.00 0.00 C ATOM 882 C LEU A 60 -2.932 -10.024 1.509 1.00 0.00 C ATOM 883 O LEU A 60 -3.788 -9.554 0.758 1.00 0.00 O ATOM 884 CB LEU A 60 -4.213 -10.155 3.665 1.00 0.00 C ATOM 885 CG LEU A 60 -4.169 -10.204 5.197 1.00 0.00 C ATOM 886 CD1 LEU A 60 -5.163 -9.221 5.798 1.00 0.00 C ATOM 887 CD2 LEU A 60 -4.445 -11.615 5.695 1.00 0.00 C ATOM 0 H LEU A 60 -3.646 -7.707 3.134 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.077 -10.169 3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.030 -9.501 3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.446 -11.152 3.291 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.168 -9.915 5.518 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.114 -9.273 6.886 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.918 -8.210 5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -6.170 -9.474 5.468 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.410 -11.630 6.784 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.432 -11.933 5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.691 -12.295 5.298 1.00 0.00 H new ATOM 899 N ARG A 61 -1.969 -10.848 1.090 1.00 0.00 N ATOM 900 CA ARG A 61 -1.856 -11.263 -0.311 1.00 0.00 C ATOM 901 C ARG A 61 -3.174 -11.844 -0.825 1.00 0.00 C ATOM 902 O ARG A 61 -3.866 -12.563 -0.102 1.00 0.00 O ATOM 903 CB ARG A 61 -0.734 -12.293 -0.469 1.00 0.00 C ATOM 904 CG ARG A 61 -0.133 -12.334 -1.864 1.00 0.00 C ATOM 905 CD ARG A 61 -0.764 -13.426 -2.713 1.00 0.00 C ATOM 906 NE ARG A 61 0.057 -14.636 -2.753 1.00 0.00 N ATOM 907 CZ ARG A 61 1.144 -14.779 -3.517 1.00 0.00 C ATOM 908 NH1 ARG A 61 1.551 -13.786 -4.303 1.00 0.00 N ATOM 909 NH2 ARG A 61 1.827 -15.919 -3.491 1.00 0.00 N ATOM 0 H ARG A 61 -1.255 -11.242 1.702 1.00 0.00 H new ATOM 0 HA ARG A 61 -1.619 -10.380 -0.904 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.055 -12.071 0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.122 -13.281 -0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -0.273 -11.368 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.942 -12.503 -1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -1.749 -13.670 -2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -0.913 -13.056 -3.727 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.217 -15.420 -2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.032 -12.908 -4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.382 -13.903 -4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.521 -16.683 -2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.657 -16.030 -4.074 1.00 0.00 H new