USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 352 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 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 SER N :NH3+ 142:sc= 0.0538 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0485 USER MOD Single : A 3 GLN :FLIP amide:sc= -0.211 F(o=-3.1!,f=-0.21) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 11 SER OG : rot -169:sc= 0.355 USER MOD Single : A 12 HIS : no HE2:sc= -1.96 K(o=-2,f=-7.3!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.394 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.535 F(o=-2.5!,f=-0.54) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS :FLIP no HD1:sc= -0.177 F(o=-1.1,f=-0.18) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.474 USER MOD Single : A 31 THR OG1 : rot -33:sc= 0.432 USER MOD Single : A 35 ASN : amide:sc= -0.717 K(o=-0.72,f=-4.4!) USER MOD Single : A 36 ASN :FLIP amide:sc= -2.71! F(o=-3.9,f=-2.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.117 -4.567 3.068 1.00 0.00 N ATOM 2 CA SER A 1 10.588 -4.976 1.752 1.00 0.00 C ATOM 3 C SER A 1 9.580 -6.110 1.906 1.00 0.00 C ATOM 4 O SER A 1 9.939 -7.283 1.790 1.00 0.00 O ATOM 5 CB SER A 1 11.741 -5.416 0.847 1.00 0.00 C ATOM 6 OG SER A 1 12.779 -4.447 0.834 1.00 0.00 O ATOM 0 H1 SER A 1 12.128 -4.341 2.981 1.00 0.00 H new ATOM 0 H2 SER A 1 10.602 -3.728 3.403 1.00 0.00 H new ATOM 0 H3 SER A 1 10.993 -5.344 3.748 1.00 0.00 H new ATOM 0 HA SER A 1 10.079 -4.125 1.299 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.135 -6.371 1.194 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.372 -5.572 -0.167 1.00 0.00 H new ATOM 0 HG SER A 1 13.504 -4.752 0.250 1.00 0.00 H new ATOM 14 N TYR A 2 8.320 -5.760 2.191 1.00 0.00 N ATOM 15 CA TYR A 2 7.242 -6.752 2.243 1.00 0.00 C ATOM 16 C TYR A 2 7.205 -7.562 0.949 1.00 0.00 C ATOM 17 O TYR A 2 6.916 -8.759 0.957 1.00 0.00 O ATOM 18 CB TYR A 2 5.898 -6.051 2.465 1.00 0.00 C ATOM 19 CG TYR A 2 4.715 -6.981 2.641 1.00 0.00 C ATOM 20 CD1 TYR A 2 4.330 -7.417 3.904 1.00 0.00 C ATOM 21 CD2 TYR A 2 3.970 -7.405 1.549 1.00 0.00 C ATOM 22 CE1 TYR A 2 3.236 -8.247 4.070 1.00 0.00 C ATOM 23 CE2 TYR A 2 2.880 -8.237 1.706 1.00 0.00 C ATOM 24 CZ TYR A 2 2.515 -8.652 2.967 1.00 0.00 C ATOM 25 OH TYR A 2 1.422 -9.473 3.124 1.00 0.00 O ATOM 0 H TYR A 2 8.024 -4.804 2.388 1.00 0.00 H new ATOM 0 HA TYR A 2 7.429 -7.432 3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.977 -5.416 3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.703 -5.395 1.617 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.894 -7.102 4.769 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.249 -7.078 0.558 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.948 -8.576 5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.316 -8.561 0.844 1.00 0.00 H new ATOM 0 HH TYR A 2 1.027 -9.663 2.248 1.00 0.00 H new ATOM 35 N GLN A 3 7.504 -6.898 -0.161 1.00 0.00 N ATOM 36 CA GLN A 3 7.556 -7.556 -1.452 1.00 0.00 C ATOM 37 C GLN A 3 8.307 -6.684 -2.456 1.00 0.00 C ATOM 38 O GLN A 3 7.700 -5.872 -3.156 1.00 0.00 O ATOM 39 CB GLN A 3 6.143 -7.858 -1.960 1.00 0.00 C ATOM 40 CG GLN A 3 6.109 -8.810 -3.146 1.00 0.00 C ATOM 41 CD GLN A 3 6.219 -10.276 -2.752 1.00 0.00 C ATOM 42 OE1 GLN A 3 6.859 -10.562 -1.631 1.00 0.00 O flip ATOM 43 NE2 GLN A 3 5.713 -11.151 -3.456 1.00 0.00 N flip ATOM 0 H GLN A 3 7.714 -5.900 -0.188 1.00 0.00 H new ATOM 0 HA GLN A 3 8.089 -8.500 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.558 -8.285 -1.146 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.661 -6.922 -2.243 1.00 0.00 H new ATOM 0 HG2 GLN A 3 5.180 -8.659 -3.696 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.926 -8.562 -3.824 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.226 -10.896 -4.315 1.00 0.00 H new ATOM 0 HE22 GLN A 3 5.781 -12.131 -3.180 1.00 0.00 H new ATOM 52 N ARG A 4 9.632 -6.840 -2.468 1.00 0.00 N ATOM 53 CA ARG A 4 10.526 -6.180 -3.429 1.00 0.00 C ATOM 54 C ARG A 4 10.591 -4.662 -3.235 1.00 0.00 C ATOM 55 O ARG A 4 9.705 -4.046 -2.643 1.00 0.00 O ATOM 56 CB ARG A 4 10.094 -6.492 -4.870 1.00 0.00 C ATOM 57 CG ARG A 4 11.124 -6.102 -5.923 1.00 0.00 C ATOM 58 CD ARG A 4 10.529 -6.088 -7.325 1.00 0.00 C ATOM 59 NE ARG A 4 9.825 -7.333 -7.636 1.00 0.00 N ATOM 60 CZ ARG A 4 9.754 -7.871 -8.854 1.00 0.00 C ATOM 61 NH1 ARG A 4 10.376 -7.298 -9.874 1.00 0.00 N ATOM 62 NH2 ARG A 4 9.062 -8.985 -9.045 1.00 0.00 N ATOM 0 H ARG A 4 10.124 -7.436 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 4 11.523 -6.579 -3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.889 -7.559 -4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.160 -5.971 -5.079 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.526 -5.116 -5.690 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.959 -6.802 -5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.839 -5.249 -7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.324 -5.929 -8.054 1.00 0.00 H new ATOM 0 HE ARG A 4 9.358 -7.821 -6.871 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.912 -6.442 -9.729 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.319 -7.713 -10.804 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.585 -9.430 -8.261 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.007 -9.398 -9.976 1.00 0.00 H new ATOM 76 N ILE A 5 11.672 -4.081 -3.727 1.00 0.00 N ATOM 77 CA ILE A 5 11.813 -2.641 -3.841 1.00 0.00 C ATOM 78 C ILE A 5 11.670 -2.262 -5.310 1.00 0.00 C ATOM 79 O ILE A 5 12.537 -2.577 -6.130 1.00 0.00 O ATOM 80 CB ILE A 5 13.180 -2.163 -3.299 1.00 0.00 C ATOM 81 CG1 ILE A 5 13.247 -2.371 -1.783 1.00 0.00 C ATOM 82 CG2 ILE A 5 13.426 -0.705 -3.657 1.00 0.00 C ATOM 83 CD1 ILE A 5 14.572 -1.978 -1.168 1.00 0.00 C ATOM 0 H ILE A 5 12.483 -4.601 -4.061 1.00 0.00 H new ATOM 0 HA ILE A 5 11.040 -2.157 -3.244 1.00 0.00 H new ATOM 0 HB ILE A 5 13.965 -2.757 -3.766 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.453 -1.792 -1.311 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.052 -3.420 -1.561 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.394 -0.392 -3.265 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.420 -0.590 -4.741 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.641 -0.086 -3.222 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.541 -2.154 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.370 -2.575 -1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.762 -0.921 -1.357 1.00 0.00 H new ATOM 95 N ARG A 6 10.560 -1.624 -5.651 1.00 0.00 N ATOM 96 CA ARG A 6 10.230 -1.382 -7.038 1.00 0.00 C ATOM 97 C ARG A 6 10.756 -0.026 -7.505 1.00 0.00 C ATOM 98 O ARG A 6 11.916 0.094 -7.900 1.00 0.00 O ATOM 99 CB ARG A 6 8.717 -1.459 -7.254 1.00 0.00 C ATOM 100 CG ARG A 6 8.122 -2.859 -7.206 1.00 0.00 C ATOM 101 CD ARG A 6 8.334 -3.544 -5.864 1.00 0.00 C ATOM 102 NE ARG A 6 7.325 -4.570 -5.545 1.00 0.00 N ATOM 103 CZ ARG A 6 6.831 -5.498 -6.389 1.00 0.00 C ATOM 104 NH1 ARG A 6 7.251 -5.594 -7.649 1.00 0.00 N ATOM 105 NH2 ARG A 6 5.910 -6.351 -5.954 1.00 0.00 N ATOM 0 H ARG A 6 9.877 -1.267 -4.983 1.00 0.00 H new ATOM 0 HA ARG A 6 10.712 -2.159 -7.632 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.227 -0.848 -6.496 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.482 -1.015 -8.222 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.054 -2.802 -7.415 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.569 -3.466 -7.993 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.321 -4.006 -5.856 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.329 -2.789 -5.078 1.00 0.00 H new ATOM 0 HE ARG A 6 6.965 -4.579 -4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.965 -4.955 -7.999 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.859 -6.307 -8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.583 -6.300 -4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.530 -7.057 -6.585 1.00 0.00 H new ATOM 119 N SER A 7 9.901 0.992 -7.445 1.00 0.00 N ATOM 120 CA SER A 7 10.271 2.335 -7.868 1.00 0.00 C ATOM 121 C SER A 7 11.212 2.960 -6.846 1.00 0.00 C ATOM 122 O SER A 7 12.355 3.298 -7.158 1.00 0.00 O ATOM 123 CB SER A 7 9.014 3.198 -8.045 1.00 0.00 C ATOM 124 OG SER A 7 9.331 4.495 -8.521 1.00 0.00 O ATOM 0 H SER A 7 8.943 0.909 -7.105 1.00 0.00 H new ATOM 0 HA SER A 7 10.787 2.278 -8.827 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.333 2.711 -8.743 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.490 3.278 -7.092 1.00 0.00 H new ATOM 0 HG SER A 7 8.507 5.016 -8.624 1.00 0.00 H new ATOM 130 N ASP A 8 10.725 3.103 -5.624 1.00 0.00 N ATOM 131 CA ASP A 8 11.540 3.586 -4.525 1.00 0.00 C ATOM 132 C ASP A 8 11.643 2.486 -3.481 1.00 0.00 C ATOM 133 O ASP A 8 11.200 1.365 -3.728 1.00 0.00 O ATOM 134 CB ASP A 8 10.920 4.839 -3.901 1.00 0.00 C ATOM 135 CG ASP A 8 11.938 5.723 -3.207 1.00 0.00 C ATOM 136 OD1 ASP A 8 12.308 5.420 -2.054 1.00 0.00 O ATOM 137 OD2 ASP A 8 12.366 6.731 -3.807 1.00 0.00 O ATOM 0 H ASP A 8 9.761 2.889 -5.369 1.00 0.00 H new ATOM 0 HA ASP A 8 12.531 3.848 -4.896 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.418 5.415 -4.679 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.157 4.540 -3.182 1.00 0.00 H new ATOM 142 N HIS A 9 12.189 2.796 -2.320 1.00 0.00 N ATOM 143 CA HIS A 9 12.341 1.812 -1.270 1.00 0.00 C ATOM 144 C HIS A 9 10.991 1.437 -0.687 1.00 0.00 C ATOM 145 O HIS A 9 10.723 0.269 -0.391 1.00 0.00 O ATOM 146 CB HIS A 9 13.235 2.363 -0.165 1.00 0.00 C ATOM 147 CG HIS A 9 14.678 2.454 -0.537 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.643 1.629 -0.005 1.00 0.00 N ATOM 149 CD2 HIS A 9 15.322 3.285 -1.388 1.00 0.00 C ATOM 150 CE1 HIS A 9 16.817 1.947 -0.513 1.00 0.00 C ATOM 151 NE2 HIS A 9 16.652 2.948 -1.357 1.00 0.00 N ATOM 0 H HIS A 9 12.535 3.725 -2.082 1.00 0.00 H new ATOM 0 HA HIS A 9 12.799 0.921 -1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.880 3.355 0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.137 1.729 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.873 4.068 -1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 9 17.756 1.469 -0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.391 3.397 -1.897 1.00 0.00 H new ATOM 160 N ASP A 10 10.140 2.436 -0.548 1.00 0.00 N ATOM 161 CA ASP A 10 8.873 2.264 0.132 1.00 0.00 C ATOM 162 C ASP A 10 7.786 1.798 -0.824 1.00 0.00 C ATOM 163 O ASP A 10 6.823 1.169 -0.404 1.00 0.00 O ATOM 164 CB ASP A 10 8.457 3.571 0.810 1.00 0.00 C ATOM 165 CG ASP A 10 9.455 4.024 1.857 1.00 0.00 C ATOM 166 OD1 ASP A 10 9.326 3.613 3.027 1.00 0.00 O ATOM 167 OD2 ASP A 10 10.377 4.794 1.516 1.00 0.00 O ATOM 0 H ASP A 10 10.306 3.379 -0.899 1.00 0.00 H new ATOM 0 HA ASP A 10 9.002 1.492 0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.348 4.350 0.055 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.480 3.440 1.276 1.00 0.00 H new ATOM 172 N SER A 11 7.941 2.097 -2.108 1.00 0.00 N ATOM 173 CA SER A 11 6.946 1.734 -3.101 1.00 0.00 C ATOM 174 C SER A 11 6.980 0.236 -3.397 1.00 0.00 C ATOM 175 O SER A 11 7.802 -0.241 -4.187 1.00 0.00 O ATOM 176 CB SER A 11 7.189 2.536 -4.375 1.00 0.00 C ATOM 177 OG SER A 11 8.260 3.445 -4.198 1.00 0.00 O ATOM 0 H SER A 11 8.750 2.592 -2.484 1.00 0.00 H new ATOM 0 HA SER A 11 5.957 1.968 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.413 1.859 -5.200 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.284 3.080 -4.646 1.00 0.00 H new ATOM 0 HG SER A 11 8.290 4.067 -4.955 1.00 0.00 H new ATOM 183 N HIS A 12 6.096 -0.505 -2.743 1.00 0.00 N ATOM 184 CA HIS A 12 5.981 -1.936 -2.966 1.00 0.00 C ATOM 185 C HIS A 12 4.570 -2.414 -2.669 1.00 0.00 C ATOM 186 O HIS A 12 3.737 -1.653 -2.185 1.00 0.00 O ATOM 187 CB HIS A 12 6.975 -2.722 -2.100 1.00 0.00 C ATOM 188 CG HIS A 12 6.805 -2.536 -0.614 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.927 -3.279 0.148 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.423 -1.696 0.253 1.00 0.00 C ATOM 191 CE1 HIS A 12 6.016 -2.904 1.412 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.915 -1.947 1.500 1.00 0.00 N ATOM 0 H HIS A 12 5.446 -0.134 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 12 6.213 -2.118 -4.015 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.878 -3.782 -2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.987 -2.427 -2.375 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.306 -4.005 -0.209 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.177 -0.964 0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.447 -3.314 2.234 1.00 0.00 H new ATOM 201 N SER A 13 4.317 -3.679 -2.964 1.00 0.00 N ATOM 202 CA SER A 13 3.028 -4.285 -2.687 1.00 0.00 C ATOM 203 C SER A 13 2.936 -4.729 -1.233 1.00 0.00 C ATOM 204 O SER A 13 3.952 -4.998 -0.583 1.00 0.00 O ATOM 205 CB SER A 13 2.797 -5.475 -3.622 1.00 0.00 C ATOM 206 OG SER A 13 3.924 -6.337 -3.640 1.00 0.00 O ATOM 0 H SER A 13 4.993 -4.308 -3.398 1.00 0.00 H new ATOM 0 HA SER A 13 2.253 -3.539 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.916 -6.030 -3.299 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.595 -5.115 -4.631 1.00 0.00 H new ATOM 0 HG SER A 13 3.751 -7.090 -4.243 1.00 0.00 H new ATOM 212 N CYS A 14 1.719 -4.771 -0.730 1.00 0.00 N ATOM 213 CA CYS A 14 1.445 -5.263 0.604 1.00 0.00 C ATOM 214 C CYS A 14 0.106 -5.985 0.604 1.00 0.00 C ATOM 215 O CYS A 14 -0.587 -6.002 -0.414 1.00 0.00 O ATOM 216 CB CYS A 14 1.436 -4.113 1.609 1.00 0.00 C ATOM 217 SG CYS A 14 0.243 -2.789 1.235 1.00 0.00 S ATOM 0 H CYS A 14 0.889 -4.464 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 14 2.230 -5.959 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.215 -4.514 2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.436 -3.681 1.656 1.00 0.00 H new ATOM 222 N ALA A 15 -0.234 -6.605 1.729 1.00 0.00 N ATOM 223 CA ALA A 15 -1.511 -7.303 1.896 1.00 0.00 C ATOM 224 C ALA A 15 -1.760 -8.348 0.811 1.00 0.00 C ATOM 225 O ALA A 15 -2.904 -8.673 0.526 1.00 0.00 O ATOM 226 CB ALA A 15 -2.664 -6.312 1.923 1.00 0.00 C ATOM 0 H ALA A 15 0.366 -6.640 2.553 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.452 -7.828 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.604 -6.850 2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.529 -5.620 2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.687 -5.755 0.987 1.00 0.00 H new ATOM 232 N ASN A 16 -0.688 -8.842 0.194 1.00 0.00 N ATOM 233 CA ASN A 16 -0.779 -9.872 -0.840 1.00 0.00 C ATOM 234 C ASN A 16 -1.548 -9.353 -2.041 1.00 0.00 C ATOM 235 O ASN A 16 -2.636 -9.834 -2.336 1.00 0.00 O ATOM 236 CB ASN A 16 -1.435 -11.146 -0.297 1.00 0.00 C ATOM 237 CG ASN A 16 -0.466 -12.012 0.481 1.00 0.00 C ATOM 238 OD1 ASN A 16 0.224 -12.858 -0.086 1.00 0.00 O ATOM 239 ND2 ASN A 16 -0.410 -11.815 1.787 1.00 0.00 N ATOM 0 H ASN A 16 0.265 -8.541 0.396 1.00 0.00 H new ATOM 0 HA ASN A 16 0.235 -10.122 -1.154 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.271 -10.874 0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.846 -11.721 -1.127 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.221 -12.374 2.361 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.998 -11.104 2.221 1.00 0.00 H new ATOM 246 N ASN A 17 -0.969 -8.354 -2.709 1.00 0.00 N ATOM 247 CA ASN A 17 -1.602 -7.659 -3.839 1.00 0.00 C ATOM 248 C ASN A 17 -2.585 -6.610 -3.346 1.00 0.00 C ATOM 249 O ASN A 17 -2.700 -5.531 -3.929 1.00 0.00 O ATOM 250 CB ASN A 17 -2.332 -8.626 -4.795 1.00 0.00 C ATOM 251 CG ASN A 17 -3.626 -8.027 -5.337 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.679 -8.090 -4.522 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.667 -7.487 -6.444 1.00 0.00 N flip ATOM 0 H ASN A 17 -0.040 -7.999 -2.482 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.795 -7.180 -4.394 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.674 -8.879 -5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.555 -9.555 -4.270 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.834 -7.464 -7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.534 -7.063 -6.773 1.00 0.00 H new ATOM 260 N ARG A 18 -3.291 -6.929 -2.263 1.00 0.00 N ATOM 261 CA ARG A 18 -4.414 -6.128 -1.811 1.00 0.00 C ATOM 262 C ARG A 18 -3.964 -4.831 -1.166 1.00 0.00 C ATOM 263 O ARG A 18 -4.726 -4.209 -0.449 1.00 0.00 O ATOM 264 CB ARG A 18 -5.276 -6.931 -0.834 1.00 0.00 C ATOM 265 CG ARG A 18 -5.976 -8.112 -1.481 1.00 0.00 C ATOM 266 CD ARG A 18 -5.252 -9.422 -1.238 1.00 0.00 C ATOM 267 NE ARG A 18 -5.360 -9.887 0.142 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.205 -11.157 0.508 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.988 -12.094 -0.409 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.265 -11.491 1.790 1.00 0.00 N ATOM 0 H ARG A 18 -3.098 -7.745 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.006 -5.870 -2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.649 -7.292 -0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.024 -6.271 -0.393 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.992 -8.185 -1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.056 -7.939 -2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.657 -10.183 -1.905 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.199 -9.302 -1.494 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.566 -9.199 0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.940 -11.840 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.869 -13.067 -0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.430 -10.774 2.497 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.146 -12.465 2.069 1.00 0.00 H new ATOM 284 N GLY A 19 -2.737 -4.437 -1.441 1.00 0.00 N ATOM 285 CA GLY A 19 -2.174 -3.230 -0.889 1.00 0.00 C ATOM 286 C GLY A 19 -0.994 -2.755 -1.710 1.00 0.00 C ATOM 287 O GLY A 19 -0.212 -3.573 -2.196 1.00 0.00 O ATOM 0 H GLY A 19 -2.104 -4.949 -2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.936 -2.451 -0.857 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.858 -3.409 0.139 1.00 0.00 H new ATOM 291 N TRP A 20 -0.873 -1.451 -1.900 1.00 0.00 N ATOM 292 CA TRP A 20 0.315 -0.895 -2.526 1.00 0.00 C ATOM 293 C TRP A 20 0.760 0.352 -1.787 1.00 0.00 C ATOM 294 O TRP A 20 -0.039 1.236 -1.495 1.00 0.00 O ATOM 295 CB TRP A 20 0.107 -0.560 -4.004 1.00 0.00 C ATOM 296 CG TRP A 20 1.410 -0.223 -4.659 1.00 0.00 C ATOM 297 CD1 TRP A 20 1.971 1.014 -4.779 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.341 -1.142 -5.234 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.192 0.922 -5.381 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.444 -0.392 -5.677 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.353 -2.526 -5.421 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.544 -0.981 -6.285 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.448 -3.107 -6.027 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.530 -2.336 -6.450 1.00 0.00 C ATOM 0 H TRP A 20 -1.577 -0.763 -1.632 1.00 0.00 H new ATOM 0 HA TRP A 20 1.085 -1.664 -2.470 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.353 -1.407 -4.513 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.581 0.280 -4.098 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.515 1.934 -4.446 1.00 0.00 H new ATOM 0 HE1 TRP A 20 3.816 1.704 -5.579 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.519 -3.131 -5.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.383 -0.387 -6.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.467 -4.176 -6.176 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.374 -2.821 -6.918 1.00 0.00 H new ATOM 315 N CYS A 21 2.042 0.418 -1.504 1.00 0.00 N ATOM 316 CA CYS A 21 2.609 1.529 -0.770 1.00 0.00 C ATOM 317 C CYS A 21 2.745 2.757 -1.650 1.00 0.00 C ATOM 318 O CYS A 21 3.546 2.785 -2.586 1.00 0.00 O ATOM 319 CB CYS A 21 3.963 1.127 -0.223 1.00 0.00 C ATOM 320 SG CYS A 21 3.936 -0.470 0.655 1.00 0.00 S ATOM 0 H CYS A 21 2.720 -0.294 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 21 1.939 1.782 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.678 1.071 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.318 1.902 0.456 1.00 0.00 H new ATOM 325 N ARG A 22 1.954 3.768 -1.345 1.00 0.00 N ATOM 326 CA ARG A 22 1.985 5.018 -2.076 1.00 0.00 C ATOM 327 C ARG A 22 2.054 6.178 -1.091 1.00 0.00 C ATOM 328 O ARG A 22 1.670 6.032 0.068 1.00 0.00 O ATOM 329 CB ARG A 22 0.735 5.153 -2.948 1.00 0.00 C ATOM 330 CG ARG A 22 0.566 4.057 -3.981 1.00 0.00 C ATOM 331 CD ARG A 22 -0.678 4.295 -4.820 1.00 0.00 C ATOM 332 NE ARG A 22 -0.811 5.706 -5.182 1.00 0.00 N ATOM 333 CZ ARG A 22 0.007 6.343 -6.023 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.940 5.669 -6.690 1.00 0.00 N ATOM 335 NH2 ARG A 22 -0.130 7.652 -6.218 1.00 0.00 N ATOM 0 H ARG A 22 1.274 3.745 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 22 2.864 5.033 -2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.143 5.164 -2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.767 6.115 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.444 4.020 -4.626 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.495 3.090 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.631 3.688 -5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.560 3.974 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.577 6.236 -4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.032 4.662 -6.560 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.563 6.160 -7.332 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.859 8.167 -5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.494 8.140 -6.860 1.00 0.00 H new ATOM 349 N PRO A 23 2.581 7.335 -1.525 1.00 0.00 N ATOM 350 CA PRO A 23 2.622 8.534 -0.691 1.00 0.00 C ATOM 351 C PRO A 23 1.268 9.233 -0.629 1.00 0.00 C ATOM 352 O PRO A 23 1.037 10.107 0.207 1.00 0.00 O ATOM 353 CB PRO A 23 3.650 9.424 -1.382 1.00 0.00 C ATOM 354 CG PRO A 23 3.686 8.977 -2.805 1.00 0.00 C ATOM 355 CD PRO A 23 3.201 7.550 -2.846 1.00 0.00 C ATOM 0 HA PRO A 23 2.876 8.301 0.343 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.369 10.475 -1.309 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.630 9.323 -0.916 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.054 9.614 -3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.698 9.049 -3.204 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.483 7.397 -3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.024 6.856 -3.017 1.00 0.00 H new ATOM 363 N THR A 24 0.381 8.844 -1.530 1.00 0.00 N ATOM 364 CA THR A 24 -0.965 9.380 -1.572 1.00 0.00 C ATOM 365 C THR A 24 -1.897 8.401 -2.284 1.00 0.00 C ATOM 366 O THR A 24 -1.574 7.880 -3.357 1.00 0.00 O ATOM 367 CB THR A 24 -1.005 10.765 -2.260 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.354 11.240 -2.353 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.381 10.707 -3.642 1.00 0.00 C ATOM 0 H THR A 24 0.575 8.149 -2.251 1.00 0.00 H new ATOM 0 HA THR A 24 -1.306 9.514 -0.545 1.00 0.00 H new ATOM 0 HB THR A 24 -0.425 11.457 -1.650 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.362 12.118 -2.789 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.423 11.694 -4.102 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.658 10.389 -3.559 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.930 9.996 -4.259 1.00 0.00 H new ATOM 377 N CYS A 25 -3.035 8.138 -1.667 1.00 0.00 N ATOM 378 CA CYS A 25 -3.985 7.170 -2.184 1.00 0.00 C ATOM 379 C CYS A 25 -4.934 7.812 -3.184 1.00 0.00 C ATOM 380 O CYS A 25 -5.348 8.959 -3.016 1.00 0.00 O ATOM 381 CB CYS A 25 -4.771 6.567 -1.021 1.00 0.00 C ATOM 382 SG CYS A 25 -3.714 5.775 0.240 1.00 0.00 S ATOM 0 H CYS A 25 -3.325 8.587 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.437 6.384 -2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.362 7.351 -0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.473 5.829 -1.411 1.00 0.00 H new ATOM 387 N PHE A 26 -5.268 7.067 -4.231 1.00 0.00 N ATOM 388 CA PHE A 26 -6.227 7.528 -5.222 1.00 0.00 C ATOM 389 C PHE A 26 -7.638 7.383 -4.676 1.00 0.00 C ATOM 390 O PHE A 26 -7.849 6.777 -3.625 1.00 0.00 O ATOM 391 CB PHE A 26 -6.106 6.727 -6.512 1.00 0.00 C ATOM 392 CG PHE A 26 -4.767 6.823 -7.170 1.00 0.00 C ATOM 393 CD1 PHE A 26 -4.349 8.006 -7.750 1.00 0.00 C ATOM 394 CD2 PHE A 26 -3.928 5.725 -7.217 1.00 0.00 C ATOM 395 CE1 PHE A 26 -3.115 8.094 -8.360 1.00 0.00 C ATOM 396 CE2 PHE A 26 -2.697 5.805 -7.824 1.00 0.00 C ATOM 397 CZ PHE A 26 -2.288 6.989 -8.397 1.00 0.00 C ATOM 0 H PHE A 26 -4.887 6.139 -4.414 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.016 8.575 -5.438 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.319 5.680 -6.297 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.868 7.070 -7.212 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.996 8.871 -7.725 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.243 4.793 -6.771 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.797 9.024 -8.807 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.051 4.940 -7.852 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.321 7.053 -8.875 1.00 0.00 H new ATOM 407 N SER A 27 -8.607 7.907 -5.406 1.00 0.00 N ATOM 408 CA SER A 27 -9.994 7.872 -4.973 1.00 0.00 C ATOM 409 C SER A 27 -10.622 6.506 -5.251 1.00 0.00 C ATOM 410 O SER A 27 -11.837 6.335 -5.158 1.00 0.00 O ATOM 411 CB SER A 27 -10.780 8.983 -5.666 1.00 0.00 C ATOM 412 OG SER A 27 -10.155 10.241 -5.461 1.00 0.00 O ATOM 0 H SER A 27 -8.458 8.364 -6.306 1.00 0.00 H new ATOM 0 HA SER A 27 -10.027 8.036 -3.896 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.849 8.775 -6.734 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.799 9.010 -5.280 1.00 0.00 H new ATOM 0 HG SER A 27 -10.671 10.940 -5.913 1.00 0.00 H new ATOM 418 N HIS A 28 -9.781 5.537 -5.596 1.00 0.00 N ATOM 419 CA HIS A 28 -10.220 4.157 -5.748 1.00 0.00 C ATOM 420 C HIS A 28 -9.425 3.259 -4.808 1.00 0.00 C ATOM 421 O HIS A 28 -9.404 2.037 -4.962 1.00 0.00 O ATOM 422 CB HIS A 28 -10.082 3.676 -7.203 1.00 0.00 C ATOM 423 CG HIS A 28 -8.671 3.580 -7.711 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.803 4.537 -8.109 1.00 0.00 N flip ATOM 425 CD2 HIS A 28 -8.017 2.380 -7.900 1.00 0.00 C flip ATOM 426 CE1 HIS A 28 -6.659 3.907 -8.530 1.00 0.00 C flip ATOM 427 NE2 HIS A 28 -6.815 2.608 -8.392 1.00 0.00 N flip ATOM 0 H HIS A 28 -8.788 5.684 -5.776 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.277 4.104 -5.488 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.551 2.696 -7.292 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.639 4.355 -7.848 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.426 1.405 -7.679 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.776 4.397 -8.912 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -6.122 1.897 -8.626 1.00 0.00 H new ATOM 436 N GLU A 29 -8.754 3.884 -3.849 1.00 0.00 N ATOM 437 CA GLU A 29 -7.969 3.165 -2.858 1.00 0.00 C ATOM 438 C GLU A 29 -8.294 3.674 -1.460 1.00 0.00 C ATOM 439 O GLU A 29 -9.078 4.614 -1.296 1.00 0.00 O ATOM 440 CB GLU A 29 -6.478 3.361 -3.120 1.00 0.00 C ATOM 441 CG GLU A 29 -6.036 3.008 -4.531 1.00 0.00 C ATOM 442 CD GLU A 29 -4.614 3.449 -4.807 1.00 0.00 C ATOM 443 OE1 GLU A 29 -3.841 2.657 -5.382 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.267 4.592 -4.448 1.00 0.00 O ATOM 0 H GLU A 29 -8.739 4.898 -3.738 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.216 2.106 -2.930 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.220 4.401 -2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.914 2.752 -2.413 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.116 1.931 -4.677 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.707 3.478 -5.250 1.00 0.00 H new ATOM 451 N TYR A 30 -7.681 3.058 -0.461 1.00 0.00 N ATOM 452 CA TYR A 30 -7.836 3.483 0.921 1.00 0.00 C ATOM 453 C TYR A 30 -6.552 3.198 1.699 1.00 0.00 C ATOM 454 O TYR A 30 -5.764 2.336 1.310 1.00 0.00 O ATOM 455 CB TYR A 30 -9.030 2.772 1.569 1.00 0.00 C ATOM 456 CG TYR A 30 -8.868 1.273 1.715 1.00 0.00 C ATOM 457 CD1 TYR A 30 -8.271 0.735 2.847 1.00 0.00 C ATOM 458 CD2 TYR A 30 -9.328 0.397 0.731 1.00 0.00 C ATOM 459 CE1 TYR A 30 -8.137 -0.623 3.004 1.00 0.00 C ATOM 460 CE2 TYR A 30 -9.193 -0.973 0.877 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.597 -1.473 2.021 1.00 0.00 C ATOM 462 OH TYR A 30 -8.463 -2.829 2.193 1.00 0.00 O ATOM 0 H TYR A 30 -7.066 2.254 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.027 4.556 0.942 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.201 3.203 2.555 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -9.921 2.972 0.974 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -7.905 1.396 3.618 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.796 0.794 -0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.673 -1.023 3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.548 -1.643 0.108 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.835 -3.296 1.416 1.00 0.00 H new ATOM 472 N THR A 31 -6.344 3.922 2.791 1.00 0.00 N ATOM 473 CA THR A 31 -5.131 3.777 3.583 1.00 0.00 C ATOM 474 C THR A 31 -5.247 2.636 4.587 1.00 0.00 C ATOM 475 O THR A 31 -5.979 2.734 5.572 1.00 0.00 O ATOM 476 CB THR A 31 -4.806 5.069 4.357 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.775 6.191 3.463 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.464 4.946 5.063 1.00 0.00 C ATOM 0 H THR A 31 -7.001 4.616 3.148 1.00 0.00 H new ATOM 0 HA THR A 31 -4.331 3.560 2.876 1.00 0.00 H new ATOM 0 HB THR A 31 -5.586 5.224 5.102 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.447 5.902 2.586 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.252 5.868 5.604 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.497 4.113 5.765 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.680 4.769 4.326 1.00 0.00 H new ATOM 486 N ASP A 32 -4.524 1.559 4.331 1.00 0.00 N ATOM 487 CA ASP A 32 -4.398 0.481 5.300 1.00 0.00 C ATOM 488 C ASP A 32 -3.236 0.793 6.222 1.00 0.00 C ATOM 489 O ASP A 32 -2.122 1.037 5.753 1.00 0.00 O ATOM 490 CB ASP A 32 -4.158 -0.851 4.600 1.00 0.00 C ATOM 491 CG ASP A 32 -4.214 -2.041 5.541 1.00 0.00 C ATOM 492 OD1 ASP A 32 -3.159 -2.423 6.082 1.00 0.00 O ATOM 493 OD2 ASP A 32 -5.314 -2.610 5.723 1.00 0.00 O ATOM 0 H ASP A 32 -4.015 1.407 3.460 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.323 0.401 5.871 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.904 -0.981 3.816 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.183 -0.827 4.113 1.00 0.00 H new ATOM 498 N TRP A 33 -3.499 0.810 7.517 1.00 0.00 N ATOM 499 CA TRP A 33 -2.504 1.202 8.496 1.00 0.00 C ATOM 500 C TRP A 33 -1.698 0.007 8.989 1.00 0.00 C ATOM 501 O TRP A 33 -0.606 0.170 9.535 1.00 0.00 O ATOM 502 CB TRP A 33 -3.186 1.938 9.639 1.00 0.00 C ATOM 503 CG TRP A 33 -3.587 3.312 9.217 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.824 3.743 8.837 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.711 4.421 9.064 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.769 5.065 8.478 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.479 5.504 8.605 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.348 4.602 9.282 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -2.923 6.751 8.350 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -0.794 5.837 9.026 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.581 6.897 8.564 1.00 0.00 C ATOM 0 H TRP A 33 -4.402 0.554 7.916 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.789 1.876 8.024 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.065 1.381 9.964 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.512 1.997 10.494 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.715 3.133 8.821 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.560 5.629 8.167 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.736 3.789 9.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.527 7.573 7.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.263 5.989 9.184 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.117 7.853 8.372 1.00 0.00 H new ATOM 522 N PHE A 34 -2.227 -1.186 8.769 1.00 0.00 N ATOM 523 CA PHE A 34 -1.510 -2.413 9.087 1.00 0.00 C ATOM 524 C PHE A 34 -0.316 -2.554 8.157 1.00 0.00 C ATOM 525 O PHE A 34 0.850 -2.619 8.577 1.00 0.00 O ATOM 526 CB PHE A 34 -2.437 -3.618 8.916 1.00 0.00 C ATOM 527 CG PHE A 34 -1.839 -4.911 9.386 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.471 -5.889 8.477 1.00 0.00 C ATOM 529 CD2 PHE A 34 -1.647 -5.149 10.736 1.00 0.00 C ATOM 530 CE1 PHE A 34 -0.921 -7.081 8.907 1.00 0.00 C ATOM 531 CE2 PHE A 34 -1.098 -6.338 11.173 1.00 0.00 C ATOM 532 CZ PHE A 34 -0.735 -7.306 10.257 1.00 0.00 C ATOM 0 H PHE A 34 -3.154 -1.332 8.370 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.167 -2.371 10.121 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.361 -3.435 9.464 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.704 -3.713 7.864 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -1.616 -5.718 7.420 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -1.930 -4.396 11.456 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.637 -7.836 8.189 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -0.953 -6.511 12.229 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.306 -8.238 10.596 1.00 0.00 H new ATOM 542 N ASN A 35 -0.617 -2.567 6.880 1.00 0.00 N ATOM 543 CA ASN A 35 0.401 -2.678 5.865 1.00 0.00 C ATOM 544 C ASN A 35 1.094 -1.341 5.665 1.00 0.00 C ATOM 545 O ASN A 35 2.112 -1.258 4.998 1.00 0.00 O ATOM 546 CB ASN A 35 -0.204 -3.185 4.563 1.00 0.00 C ATOM 547 CG ASN A 35 -0.594 -4.646 4.638 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.209 -5.535 4.346 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.831 -4.898 5.021 1.00 0.00 N ATOM 0 H ASN A 35 -1.568 -2.501 6.518 1.00 0.00 H new ATOM 0 HA ASN A 35 1.149 -3.400 6.192 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.083 -2.589 4.318 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.512 -3.044 3.754 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.159 -5.862 5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.460 -4.129 5.253 1.00 0.00 H new ATOM 556 N ASN A 36 0.550 -0.288 6.260 1.00 0.00 N ATOM 557 CA ASN A 36 1.234 1.001 6.274 1.00 0.00 C ATOM 558 C ASN A 36 2.550 0.844 7.019 1.00 0.00 C ATOM 559 O ASN A 36 3.561 1.454 6.675 1.00 0.00 O ATOM 560 CB ASN A 36 0.365 2.060 6.944 1.00 0.00 C ATOM 561 CG ASN A 36 0.808 3.477 6.669 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.164 4.350 6.529 1.00 0.00 O flip ATOM 563 ND2 ASN A 36 1.991 3.783 6.575 1.00 0.00 N flip ATOM 0 H ASN A 36 -0.353 -0.298 6.735 1.00 0.00 H new ATOM 0 HA ASN A 36 1.426 1.326 5.251 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.664 1.939 6.606 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.368 1.891 8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.713 3.072 6.691 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.254 4.749 6.381 1.00 0.00 H new ATOM 570 N ASP A 37 2.527 -0.021 8.026 1.00 0.00 N ATOM 571 CA ASP A 37 3.718 -0.342 8.792 1.00 0.00 C ATOM 572 C ASP A 37 4.758 -1.029 7.913 1.00 0.00 C ATOM 573 O ASP A 37 5.939 -0.690 7.960 1.00 0.00 O ATOM 574 CB ASP A 37 3.356 -1.234 9.981 1.00 0.00 C ATOM 575 CG ASP A 37 4.562 -1.926 10.587 1.00 0.00 C ATOM 576 OD1 ASP A 37 4.738 -3.137 10.339 1.00 0.00 O ATOM 577 OD2 ASP A 37 5.339 -1.266 11.308 1.00 0.00 O ATOM 0 H ASP A 37 1.688 -0.514 8.330 1.00 0.00 H new ATOM 0 HA ASP A 37 4.147 0.588 9.166 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.867 -0.631 10.746 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.636 -1.986 9.659 1.00 0.00 H new ATOM 582 N VAL A 38 4.316 -1.985 7.095 1.00 0.00 N ATOM 583 CA VAL A 38 5.244 -2.691 6.199 1.00 0.00 C ATOM 584 C VAL A 38 5.773 -1.749 5.120 1.00 0.00 C ATOM 585 O VAL A 38 6.866 -1.932 4.590 1.00 0.00 O ATOM 586 CB VAL A 38 4.608 -3.933 5.520 1.00 0.00 C ATOM 587 CG1 VAL A 38 3.873 -4.790 6.538 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.691 -3.551 4.359 1.00 0.00 C ATOM 0 H VAL A 38 3.344 -2.286 7.031 1.00 0.00 H new ATOM 0 HA VAL A 38 6.062 -3.040 6.829 1.00 0.00 H new ATOM 0 HB VAL A 38 5.423 -4.522 5.100 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.436 -5.654 6.038 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.573 -5.128 7.302 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.082 -4.203 7.005 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.270 -4.453 3.916 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.884 -2.916 4.726 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.264 -3.010 3.606 1.00 0.00 H new ATOM 598 N CYS A 39 4.969 -0.754 4.801 1.00 0.00 N ATOM 599 CA CYS A 39 5.298 0.238 3.788 1.00 0.00 C ATOM 600 C CYS A 39 6.385 1.212 4.241 1.00 0.00 C ATOM 601 O CYS A 39 7.027 1.849 3.408 1.00 0.00 O ATOM 602 CB CYS A 39 4.043 1.011 3.401 1.00 0.00 C ATOM 603 SG CYS A 39 2.824 0.013 2.483 1.00 0.00 S ATOM 0 H CYS A 39 4.060 -0.607 5.240 1.00 0.00 H new ATOM 0 HA CYS A 39 5.692 -0.302 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.574 1.401 4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.328 1.870 2.793 1.00 0.00 H new ATOM 608 N GLY A 40 6.590 1.334 5.546 1.00 0.00 N ATOM 609 CA GLY A 40 7.621 2.227 6.042 1.00 0.00 C ATOM 610 C GLY A 40 7.189 3.676 6.021 1.00 0.00 C ATOM 611 O GLY A 40 6.414 4.114 6.874 1.00 0.00 O ATOM 0 H GLY A 40 6.066 0.836 6.265 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.883 1.944 7.061 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.520 2.110 5.437 1.00 0.00 H new ATOM 615 N SER A 41 7.688 4.417 5.049 1.00 0.00 N ATOM 616 CA SER A 41 7.380 5.830 4.929 1.00 0.00 C ATOM 617 C SER A 41 6.098 6.031 4.126 1.00 0.00 C ATOM 618 O SER A 41 5.393 7.030 4.287 1.00 0.00 O ATOM 619 CB SER A 41 8.555 6.554 4.274 1.00 0.00 C ATOM 620 OG SER A 41 8.310 7.949 4.151 1.00 0.00 O ATOM 0 H SER A 41 8.313 4.060 4.326 1.00 0.00 H new ATOM 0 HA SER A 41 7.219 6.249 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.457 6.394 4.865 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.741 6.129 3.288 1.00 0.00 H new ATOM 0 HG SER A 41 9.082 8.381 3.730 1.00 0.00 H new ATOM 626 N TYR A 42 5.790 5.067 3.276 1.00 0.00 N ATOM 627 CA TYR A 42 4.568 5.111 2.488 1.00 0.00 C ATOM 628 C TYR A 42 3.416 4.506 3.254 1.00 0.00 C ATOM 629 O TYR A 42 3.597 3.925 4.320 1.00 0.00 O ATOM 630 CB TYR A 42 4.742 4.366 1.170 1.00 0.00 C ATOM 631 CG TYR A 42 5.405 5.167 0.075 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.693 4.574 -1.142 1.00 0.00 C ATOM 633 CD2 TYR A 42 5.733 6.508 0.244 1.00 0.00 C ATOM 634 CE1 TYR A 42 6.286 5.281 -2.157 1.00 0.00 C ATOM 635 CE2 TYR A 42 6.330 7.225 -0.768 1.00 0.00 C ATOM 636 CZ TYR A 42 6.606 6.609 -1.969 1.00 0.00 C ATOM 637 OH TYR A 42 7.201 7.322 -2.984 1.00 0.00 O ATOM 0 H TYR A 42 6.369 4.243 3.113 1.00 0.00 H new ATOM 0 HA TYR A 42 4.350 6.158 2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.331 3.467 1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.762 4.040 0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.446 3.534 -1.296 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.516 6.994 1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.501 4.799 -3.099 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.581 8.265 -0.621 1.00 0.00 H new ATOM 0 HH TYR A 42 7.359 8.243 -2.688 1.00 0.00 H new ATOM 647 N ARG A 43 2.236 4.651 2.692 1.00 0.00 N ATOM 648 CA ARG A 43 1.031 4.125 3.284 1.00 0.00 C ATOM 649 C ARG A 43 0.423 3.105 2.337 1.00 0.00 C ATOM 650 O ARG A 43 0.532 3.250 1.117 1.00 0.00 O ATOM 651 CB ARG A 43 0.064 5.276 3.563 1.00 0.00 C ATOM 652 CG ARG A 43 -0.418 5.987 2.314 1.00 0.00 C ATOM 653 CD ARG A 43 -0.753 7.439 2.588 1.00 0.00 C ATOM 654 NE ARG A 43 0.417 8.220 2.996 1.00 0.00 N ATOM 655 CZ ARG A 43 0.339 9.330 3.727 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.843 9.778 4.126 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.438 9.991 4.055 1.00 0.00 N ATOM 0 H ARG A 43 2.087 5.139 1.809 1.00 0.00 H new ATOM 0 HA ARG A 43 1.250 3.630 4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.799 4.890 4.106 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.553 5.999 4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.351 5.930 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.299 5.478 1.923 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.187 7.883 1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.511 7.492 3.370 1.00 0.00 H new ATOM 0 HE ARG A 43 1.340 7.897 2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.692 9.272 3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.904 10.628 4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.349 9.650 3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.374 10.841 4.615 1.00 0.00 H new ATOM 671 N CYS A 44 -0.191 2.063 2.881 1.00 0.00 N ATOM 672 CA CYS A 44 -0.716 1.002 2.041 1.00 0.00 C ATOM 673 C CYS A 44 -2.027 1.425 1.413 1.00 0.00 C ATOM 674 O CYS A 44 -3.092 1.298 2.018 1.00 0.00 O ATOM 675 CB CYS A 44 -0.899 -0.292 2.832 1.00 0.00 C ATOM 676 SG CYS A 44 -1.554 -1.682 1.860 1.00 0.00 S ATOM 0 H CYS A 44 -0.335 1.933 3.882 1.00 0.00 H new ATOM 0 HA CYS A 44 0.009 0.812 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.062 -0.583 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.572 -0.100 3.668 1.00 0.00 H new ATOM 681 N CYS A 45 -1.936 1.954 0.208 1.00 0.00 N ATOM 682 CA CYS A 45 -3.106 2.327 -0.553 1.00 0.00 C ATOM 683 C CYS A 45 -3.722 1.089 -1.176 1.00 0.00 C ATOM 684 O CYS A 45 -3.458 0.751 -2.332 1.00 0.00 O ATOM 685 CB CYS A 45 -2.727 3.353 -1.614 1.00 0.00 C ATOM 686 SG CYS A 45 -2.028 4.881 -0.905 1.00 0.00 S ATOM 0 H CYS A 45 -1.052 2.135 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.846 2.782 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.002 2.911 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.610 3.602 -2.203 1.00 0.00 H new ATOM 691 N ARG A 46 -4.509 0.395 -0.375 1.00 0.00 N ATOM 692 CA ARG A 46 -5.183 -0.806 -0.817 1.00 0.00 C ATOM 693 C ARG A 46 -6.274 -0.446 -1.798 1.00 0.00 C ATOM 694 O ARG A 46 -7.054 0.474 -1.549 1.00 0.00 O ATOM 695 CB ARG A 46 -5.795 -1.548 0.369 1.00 0.00 C ATOM 696 CG ARG A 46 -4.778 -2.012 1.398 1.00 0.00 C ATOM 697 CD ARG A 46 -5.414 -2.861 2.489 1.00 0.00 C ATOM 698 NE ARG A 46 -5.758 -4.207 2.050 1.00 0.00 N ATOM 699 CZ ARG A 46 -6.177 -5.161 2.882 1.00 0.00 C ATOM 700 NH1 ARG A 46 -6.237 -4.922 4.190 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.521 -6.355 2.415 1.00 0.00 N ATOM 0 H ARG A 46 -4.697 0.648 0.595 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.452 -1.455 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.520 -0.897 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.344 -2.414 -0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.997 -2.587 0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.297 -1.144 1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.728 -2.927 3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.315 -2.363 2.848 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.674 -4.430 1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.963 -4.010 4.555 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.557 -5.651 4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.466 -6.547 1.415 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.841 -7.081 3.056 1.00 0.00 H new ATOM 715 N PRO A 47 -6.325 -1.145 -2.939 1.00 0.00 N ATOM 716 CA PRO A 47 -7.416 -0.998 -3.891 1.00 0.00 C ATOM 717 C PRO A 47 -8.755 -1.133 -3.189 1.00 0.00 C ATOM 718 O PRO A 47 -8.982 -2.106 -2.466 1.00 0.00 O ATOM 719 CB PRO A 47 -7.206 -2.165 -4.856 1.00 0.00 C ATOM 720 CG PRO A 47 -5.746 -2.449 -4.794 1.00 0.00 C ATOM 721 CD PRO A 47 -5.319 -2.124 -3.389 1.00 0.00 C ATOM 0 HA PRO A 47 -7.421 -0.027 -4.386 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.792 -3.035 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.516 -1.903 -5.868 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.541 -3.493 -5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.200 -1.844 -5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.312 -3.012 -2.756 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.313 -1.706 -3.362 1.00 0.00 H new ATOM 729 N GLY A 48 -9.639 -0.166 -3.400 1.00 0.00 N ATOM 730 CA GLY A 48 -10.938 -0.183 -2.747 1.00 0.00 C ATOM 731 C GLY A 48 -11.863 -1.261 -3.284 1.00 0.00 C ATOM 732 O GLY A 48 -13.086 -1.134 -3.225 1.00 0.00 O ATOM 0 H GLY A 48 -9.481 0.633 -4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.798 -0.334 -1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.413 0.790 -2.872 1.00 0.00 H new ATOM 736 N ARG A 49 -11.268 -2.315 -3.816 1.00 0.00 N ATOM 737 CA ARG A 49 -11.993 -3.477 -4.287 1.00 0.00 C ATOM 738 C ARG A 49 -11.067 -4.689 -4.262 1.00 0.00 C ATOM 739 O ARG A 49 -11.223 -5.628 -5.041 1.00 0.00 O ATOM 740 CB ARG A 49 -12.552 -3.258 -5.702 1.00 0.00 C ATOM 741 CG ARG A 49 -11.509 -2.911 -6.754 1.00 0.00 C ATOM 742 CD ARG A 49 -11.159 -1.429 -6.752 1.00 0.00 C ATOM 743 NE ARG A 49 -10.280 -1.074 -7.866 1.00 0.00 N ATOM 744 CZ ARG A 49 -10.465 -0.019 -8.661 1.00 0.00 C ATOM 745 NH1 ARG A 49 -11.485 0.808 -8.459 1.00 0.00 N ATOM 746 NH2 ARG A 49 -9.620 0.212 -9.656 1.00 0.00 N ATOM 0 H ARG A 49 -10.257 -2.386 -3.933 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.842 -3.649 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -13.076 -4.161 -6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.291 -2.458 -5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.607 -3.496 -6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.881 -3.193 -7.739 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.074 -0.840 -6.810 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.674 -1.172 -5.811 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.474 -1.672 -8.047 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.134 0.639 -7.691 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.619 1.612 -9.072 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.832 -0.416 -9.812 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.758 1.018 -10.266 1.00 0.00 H new