USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 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 3 GLN : amide:sc= 0.89 K(o=1.7,f=-2.6) USER MOD Set 1.2: A 13 SER OG : rot 120:sc= 0.804 USER MOD Single : A 1 SER N :NH3+ -145:sc= 0.064 (180deg=0) USER MOD Single : A 1 SER OG : rot 48:sc= 0.221 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 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) USER MOD Single : A 11 SER OG : rot 43:sc= 0.349 USER MOD Single : A 12 HIS : no HE2:sc= -2.34! C(o=-2.3!,f=-9.7!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.03 F(o=-3!,f=-1) 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= -0.0376 F(o=-0.91,f=-0.038) USER MOD Single : A 30 TYR OH : rot 30:sc= -0.651 USER MOD Single : A 31 THR OG1 : rot -36:sc= 0.778 USER MOD Single : A 35 ASN : amide:sc= -1.13 K(o=-1.1,f=-4.5!) USER MOD Single : A 36 ASN : amide:sc= -3.13 K(o=-3.1,f=-11!) USER MOD Single : A 41 SER OG : rot -37:sc= 0.157 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.153 -4.011 2.930 1.00 0.00 N ATOM 2 CA SER A 1 10.467 -4.270 1.647 1.00 0.00 C ATOM 3 C SER A 1 9.697 -5.586 1.700 1.00 0.00 C ATOM 4 O SER A 1 10.254 -6.650 1.429 1.00 0.00 O ATOM 5 CB SER A 1 11.491 -4.287 0.506 1.00 0.00 C ATOM 6 OG SER A 1 12.615 -5.095 0.824 1.00 0.00 O ATOM 0 H1 SER A 1 11.152 -2.989 3.124 1.00 0.00 H new ATOM 0 H2 SER A 1 10.657 -4.510 3.696 1.00 0.00 H new ATOM 0 H3 SER A 1 12.134 -4.352 2.874 1.00 0.00 H new ATOM 0 HA SER A 1 9.749 -3.470 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.018 -4.661 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.821 -3.269 0.297 1.00 0.00 H new ATOM 0 HG SER A 1 12.309 -5.956 1.180 1.00 0.00 H new ATOM 14 N TYR A 2 8.413 -5.502 2.063 1.00 0.00 N ATOM 15 CA TYR A 2 7.533 -6.674 2.125 1.00 0.00 C ATOM 16 C TYR A 2 7.586 -7.480 0.828 1.00 0.00 C ATOM 17 O TYR A 2 7.468 -8.703 0.843 1.00 0.00 O ATOM 18 CB TYR A 2 6.094 -6.231 2.421 1.00 0.00 C ATOM 19 CG TYR A 2 5.078 -7.355 2.434 1.00 0.00 C ATOM 20 CD1 TYR A 2 4.179 -7.514 1.387 1.00 0.00 C ATOM 21 CD2 TYR A 2 5.017 -8.253 3.491 1.00 0.00 C ATOM 22 CE1 TYR A 2 3.249 -8.535 1.393 1.00 0.00 C ATOM 23 CE2 TYR A 2 4.090 -9.278 3.503 1.00 0.00 C ATOM 24 CZ TYR A 2 3.210 -9.413 2.452 1.00 0.00 C ATOM 25 OH TYR A 2 2.290 -10.434 2.457 1.00 0.00 O ATOM 0 H TYR A 2 7.957 -4.627 2.320 1.00 0.00 H new ATOM 0 HA TYR A 2 7.883 -7.320 2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.074 -5.730 3.389 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.793 -5.496 1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.208 -6.827 0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.705 -8.149 4.317 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.556 -8.644 0.571 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.056 -9.969 4.332 1.00 0.00 H new ATOM 0 HH TYR A 2 2.395 -10.965 3.274 1.00 0.00 H new ATOM 35 N GLN A 3 7.763 -6.790 -0.290 1.00 0.00 N ATOM 36 CA GLN A 3 7.912 -7.455 -1.573 1.00 0.00 C ATOM 37 C GLN A 3 8.765 -6.598 -2.502 1.00 0.00 C ATOM 38 O GLN A 3 8.235 -5.860 -3.339 1.00 0.00 O ATOM 39 CB GLN A 3 6.545 -7.738 -2.197 1.00 0.00 C ATOM 40 CG GLN A 3 6.579 -8.843 -3.241 1.00 0.00 C ATOM 41 CD GLN A 3 5.215 -9.138 -3.830 1.00 0.00 C ATOM 42 OE1 GLN A 3 4.188 -8.939 -3.180 1.00 0.00 O ATOM 43 NE2 GLN A 3 5.195 -9.626 -5.056 1.00 0.00 N ATOM 0 H GLN A 3 7.807 -5.772 -0.333 1.00 0.00 H new ATOM 0 HA GLN A 3 8.413 -8.411 -1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.843 -8.013 -1.409 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.167 -6.825 -2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.261 -8.559 -4.042 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.978 -9.751 -2.789 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.069 -9.776 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 3 4.305 -9.853 -5.500 1.00 0.00 H new ATOM 52 N ARG A 4 10.086 -6.704 -2.307 1.00 0.00 N ATOM 53 CA ARG A 4 11.116 -5.961 -3.042 1.00 0.00 C ATOM 54 C ARG A 4 10.827 -4.458 -3.188 1.00 0.00 C ATOM 55 O ARG A 4 9.870 -3.921 -2.627 1.00 0.00 O ATOM 56 CB ARG A 4 11.398 -6.605 -4.407 1.00 0.00 C ATOM 57 CG ARG A 4 10.264 -6.534 -5.417 1.00 0.00 C ATOM 58 CD ARG A 4 10.729 -6.970 -6.798 1.00 0.00 C ATOM 59 NE ARG A 4 9.621 -7.083 -7.748 1.00 0.00 N ATOM 60 CZ ARG A 4 9.676 -6.682 -9.019 1.00 0.00 C ATOM 61 NH1 ARG A 4 10.771 -6.093 -9.492 1.00 0.00 N ATOM 62 NH2 ARG A 4 8.635 -6.873 -9.819 1.00 0.00 N ATOM 0 H ARG A 4 10.480 -7.333 -1.607 1.00 0.00 H new ATOM 0 HA ARG A 4 12.014 -6.027 -2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.276 -6.125 -4.840 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.653 -7.653 -4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.442 -7.170 -5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.879 -5.515 -5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.457 -6.253 -7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.238 -7.931 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 4 8.749 -7.496 -7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.575 -5.946 -8.882 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.807 -5.789 -10.465 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.794 -7.326 -9.462 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.676 -6.567 -10.791 1.00 0.00 H new ATOM 76 N ILE A 5 11.713 -3.784 -3.913 1.00 0.00 N ATOM 77 CA ILE A 5 11.641 -2.341 -4.109 1.00 0.00 C ATOM 78 C ILE A 5 11.569 -2.017 -5.598 1.00 0.00 C ATOM 79 O ILE A 5 12.431 -2.440 -6.370 1.00 0.00 O ATOM 80 CB ILE A 5 12.878 -1.644 -3.491 1.00 0.00 C ATOM 81 CG1 ILE A 5 12.855 -1.772 -1.965 1.00 0.00 C ATOM 82 CG2 ILE A 5 12.950 -0.182 -3.908 1.00 0.00 C ATOM 83 CD1 ILE A 5 14.071 -1.178 -1.283 1.00 0.00 C ATOM 0 H ILE A 5 12.504 -4.225 -4.383 1.00 0.00 H new ATOM 0 HA ILE A 5 10.743 -1.974 -3.613 1.00 0.00 H new ATOM 0 HB ILE A 5 13.772 -2.142 -3.868 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.960 -1.282 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.780 -2.826 -1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.828 0.282 -3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.020 -0.116 -4.994 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.053 0.337 -3.570 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.982 -1.307 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.970 -1.684 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.137 -0.116 -1.517 1.00 0.00 H new ATOM 95 N ARG A 6 10.532 -1.293 -6.008 1.00 0.00 N ATOM 96 CA ARG A 6 10.351 -0.970 -7.413 1.00 0.00 C ATOM 97 C ARG A 6 10.132 0.526 -7.659 1.00 0.00 C ATOM 98 O ARG A 6 11.081 1.247 -7.969 1.00 0.00 O ATOM 99 CB ARG A 6 9.205 -1.788 -8.023 1.00 0.00 C ATOM 100 CG ARG A 6 8.170 -2.317 -7.034 1.00 0.00 C ATOM 101 CD ARG A 6 8.635 -3.629 -6.416 1.00 0.00 C ATOM 102 NE ARG A 6 7.568 -4.363 -5.734 1.00 0.00 N ATOM 103 CZ ARG A 6 6.711 -5.179 -6.358 1.00 0.00 C ATOM 104 NH1 ARG A 6 6.705 -5.256 -7.681 1.00 0.00 N ATOM 105 NH2 ARG A 6 5.852 -5.909 -5.663 1.00 0.00 N ATOM 0 H ARG A 6 9.810 -0.923 -5.390 1.00 0.00 H new ATOM 0 HA ARG A 6 11.283 -1.239 -7.911 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.693 -1.169 -8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.633 -2.634 -8.560 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.000 -1.580 -6.249 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.217 -2.466 -7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.057 -4.260 -7.198 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.435 -3.423 -5.705 1.00 0.00 H new ATOM 0 HE ARG A 6 7.472 -4.246 -4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.356 -4.692 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.050 -5.880 -8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.841 -5.851 -4.645 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.202 -6.529 -6.146 1.00 0.00 H new ATOM 119 N SER A 7 8.893 0.990 -7.512 1.00 0.00 N ATOM 120 CA SER A 7 8.528 2.358 -7.885 1.00 0.00 C ATOM 121 C SER A 7 9.283 3.397 -7.053 1.00 0.00 C ATOM 122 O SER A 7 9.588 4.492 -7.530 1.00 0.00 O ATOM 123 CB SER A 7 7.020 2.552 -7.724 1.00 0.00 C ATOM 124 OG SER A 7 6.301 1.525 -8.390 1.00 0.00 O ATOM 0 H SER A 7 8.122 0.438 -7.136 1.00 0.00 H new ATOM 0 HA SER A 7 8.809 2.506 -8.928 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.761 2.554 -6.665 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.730 3.523 -8.125 1.00 0.00 H new ATOM 0 HG SER A 7 5.339 1.669 -8.271 1.00 0.00 H new ATOM 130 N ASP A 8 9.584 3.040 -5.817 1.00 0.00 N ATOM 131 CA ASP A 8 10.310 3.913 -4.906 1.00 0.00 C ATOM 132 C ASP A 8 10.926 3.051 -3.830 1.00 0.00 C ATOM 133 O ASP A 8 10.720 1.839 -3.840 1.00 0.00 O ATOM 134 CB ASP A 8 9.376 4.932 -4.251 1.00 0.00 C ATOM 135 CG ASP A 8 10.105 6.145 -3.705 1.00 0.00 C ATOM 136 OD1 ASP A 8 10.244 7.141 -4.441 1.00 0.00 O ATOM 137 OD2 ASP A 8 10.540 6.108 -2.533 1.00 0.00 O ATOM 0 H ASP A 8 9.333 2.137 -5.415 1.00 0.00 H new ATOM 0 HA ASP A 8 11.070 4.460 -5.464 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.636 5.259 -4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.832 4.448 -3.440 1.00 0.00 H new ATOM 142 N HIS A 9 11.628 3.652 -2.887 1.00 0.00 N ATOM 143 CA HIS A 9 12.246 2.892 -1.819 1.00 0.00 C ATOM 144 C HIS A 9 11.183 2.195 -0.983 1.00 0.00 C ATOM 145 O HIS A 9 11.336 1.036 -0.602 1.00 0.00 O ATOM 146 CB HIS A 9 13.111 3.798 -0.934 1.00 0.00 C ATOM 147 CG HIS A 9 13.792 3.076 0.194 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.031 2.485 0.071 1.00 0.00 N ATOM 149 CD2 HIS A 9 13.400 2.856 1.473 1.00 0.00 C ATOM 150 CE1 HIS A 9 15.370 1.934 1.222 1.00 0.00 C ATOM 151 NE2 HIS A 9 14.399 2.145 2.089 1.00 0.00 N ATOM 0 H HIS A 9 11.783 4.659 -2.840 1.00 0.00 H new ATOM 0 HA HIS A 9 12.891 2.136 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.868 4.279 -1.554 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.486 4.590 -0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.473 3.180 1.923 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.288 1.400 1.420 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.392 1.831 3.059 1.00 0.00 H new ATOM 160 N ASP A 10 10.099 2.904 -0.719 1.00 0.00 N ATOM 161 CA ASP A 10 9.039 2.382 0.126 1.00 0.00 C ATOM 162 C ASP A 10 7.873 1.870 -0.706 1.00 0.00 C ATOM 163 O ASP A 10 6.926 1.308 -0.169 1.00 0.00 O ATOM 164 CB ASP A 10 8.549 3.464 1.090 1.00 0.00 C ATOM 165 CG ASP A 10 9.620 3.919 2.061 1.00 0.00 C ATOM 166 OD1 ASP A 10 10.434 4.788 1.687 1.00 0.00 O ATOM 167 OD2 ASP A 10 9.646 3.421 3.206 1.00 0.00 O ATOM 0 H ASP A 10 9.930 3.844 -1.078 1.00 0.00 H new ATOM 0 HA ASP A 10 9.447 1.547 0.696 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.198 4.322 0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.695 3.084 1.651 1.00 0.00 H new ATOM 172 N SER A 11 7.947 2.048 -2.017 1.00 0.00 N ATOM 173 CA SER A 11 6.838 1.680 -2.886 1.00 0.00 C ATOM 174 C SER A 11 6.907 0.202 -3.248 1.00 0.00 C ATOM 175 O SER A 11 7.754 -0.225 -4.040 1.00 0.00 O ATOM 176 CB SER A 11 6.840 2.531 -4.152 1.00 0.00 C ATOM 177 OG SER A 11 5.565 2.533 -4.770 1.00 0.00 O ATOM 0 H SER A 11 8.755 2.441 -2.499 1.00 0.00 H new ATOM 0 HA SER A 11 5.910 1.863 -2.345 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.129 3.553 -3.906 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.585 2.148 -4.850 1.00 0.00 H new ATOM 0 HG SER A 11 4.870 2.631 -4.086 1.00 0.00 H new ATOM 183 N HIS A 12 6.017 -0.572 -2.649 1.00 0.00 N ATOM 184 CA HIS A 12 5.922 -1.992 -2.919 1.00 0.00 C ATOM 185 C HIS A 12 4.507 -2.474 -2.655 1.00 0.00 C ATOM 186 O HIS A 12 3.671 -1.723 -2.162 1.00 0.00 O ATOM 187 CB HIS A 12 6.906 -2.790 -2.051 1.00 0.00 C ATOM 188 CG HIS A 12 6.711 -2.628 -0.564 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.869 -3.430 0.180 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.273 -1.768 0.321 1.00 0.00 C ATOM 191 CE1 HIS A 12 5.928 -3.069 1.450 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.773 -2.068 1.562 1.00 0.00 N ATOM 0 H HIS A 12 5.342 -0.232 -1.964 1.00 0.00 H new ATOM 0 HA HIS A 12 6.178 -2.154 -3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.816 -3.847 -2.302 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.922 -2.487 -2.305 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.291 -4.184 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 12 7.985 -0.989 0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.375 -3.521 2.260 1.00 0.00 H new ATOM 201 N SER A 13 4.250 -3.720 -2.993 1.00 0.00 N ATOM 202 CA SER A 13 2.968 -4.337 -2.721 1.00 0.00 C ATOM 203 C SER A 13 2.876 -4.773 -1.265 1.00 0.00 C ATOM 204 O SER A 13 3.891 -5.067 -0.625 1.00 0.00 O ATOM 205 CB SER A 13 2.781 -5.535 -3.645 1.00 0.00 C ATOM 206 OG SER A 13 3.976 -6.291 -3.713 1.00 0.00 O ATOM 0 H SER A 13 4.919 -4.331 -3.461 1.00 0.00 H new ATOM 0 HA SER A 13 2.177 -3.609 -2.904 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.966 -6.161 -3.281 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.500 -5.195 -4.642 1.00 0.00 H new ATOM 0 HG SER A 13 3.805 -7.203 -3.396 1.00 0.00 H new ATOM 212 N CYS A 14 1.665 -4.787 -0.746 1.00 0.00 N ATOM 213 CA CYS A 14 1.405 -5.257 0.599 1.00 0.00 C ATOM 214 C CYS A 14 0.069 -5.979 0.630 1.00 0.00 C ATOM 215 O CYS A 14 -0.655 -5.989 -0.368 1.00 0.00 O ATOM 216 CB CYS A 14 1.401 -4.089 1.586 1.00 0.00 C ATOM 217 SG CYS A 14 0.199 -2.776 1.200 1.00 0.00 S ATOM 0 H CYS A 14 0.833 -4.473 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 14 2.196 -5.947 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.191 -4.474 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.399 -3.652 1.616 1.00 0.00 H new ATOM 222 N ALA A 15 -0.236 -6.599 1.763 1.00 0.00 N ATOM 223 CA ALA A 15 -1.514 -7.278 1.972 1.00 0.00 C ATOM 224 C ALA A 15 -1.814 -8.319 0.892 1.00 0.00 C ATOM 225 O ALA A 15 -2.975 -8.600 0.610 1.00 0.00 O ATOM 226 CB ALA A 15 -2.645 -6.262 2.046 1.00 0.00 C ATOM 0 H ALA A 15 0.393 -6.647 2.564 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.437 -7.812 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.591 -6.781 2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.466 -5.578 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.690 -5.699 1.114 1.00 0.00 H new ATOM 232 N ASN A 16 -0.763 -8.877 0.292 1.00 0.00 N ATOM 233 CA ASN A 16 -0.899 -9.878 -0.768 1.00 0.00 C ATOM 234 C ASN A 16 -1.675 -9.315 -1.947 1.00 0.00 C ATOM 235 O ASN A 16 -2.819 -9.695 -2.182 1.00 0.00 O ATOM 236 CB ASN A 16 -1.561 -11.159 -0.248 1.00 0.00 C ATOM 237 CG ASN A 16 -0.613 -12.005 0.579 1.00 0.00 C ATOM 238 OD1 ASN A 16 0.118 -12.838 0.044 1.00 0.00 O ATOM 239 ND2 ASN A 16 -0.619 -11.807 1.886 1.00 0.00 N ATOM 0 H ASN A 16 0.204 -8.650 0.525 1.00 0.00 H new ATOM 0 HA ASN A 16 0.104 -10.136 -1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.430 -10.896 0.356 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.925 -11.745 -1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.003 -12.354 2.488 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.239 -11.107 2.293 1.00 0.00 H new ATOM 246 N ASN A 17 -1.041 -8.382 -2.664 1.00 0.00 N ATOM 247 CA ASN A 17 -1.652 -7.690 -3.811 1.00 0.00 C ATOM 248 C ASN A 17 -2.626 -6.616 -3.350 1.00 0.00 C ATOM 249 O ASN A 17 -2.730 -5.554 -3.964 1.00 0.00 O ATOM 250 CB ASN A 17 -2.387 -8.667 -4.753 1.00 0.00 C ATOM 251 CG ASN A 17 -3.766 -8.153 -5.154 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.744 -8.357 -4.280 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.944 -7.567 -6.222 1.00 0.00 N flip ATOM 0 H ASN A 17 -0.086 -8.082 -2.467 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.833 -7.227 -4.362 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.786 -8.827 -5.648 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.490 -9.634 -4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.164 -7.431 -6.865 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.871 -7.217 -6.463 1.00 0.00 H new ATOM 260 N ARG A 18 -3.329 -6.895 -2.257 1.00 0.00 N ATOM 261 CA ARG A 18 -4.441 -6.075 -1.820 1.00 0.00 C ATOM 262 C ARG A 18 -3.983 -4.743 -1.250 1.00 0.00 C ATOM 263 O ARG A 18 -4.762 -4.054 -0.617 1.00 0.00 O ATOM 264 CB ARG A 18 -5.269 -6.836 -0.779 1.00 0.00 C ATOM 265 CG ARG A 18 -6.006 -8.037 -1.351 1.00 0.00 C ATOM 266 CD ARG A 18 -5.426 -9.359 -0.885 1.00 0.00 C ATOM 267 NE ARG A 18 -5.737 -9.628 0.512 1.00 0.00 N ATOM 268 CZ ARG A 18 -6.660 -10.503 0.919 1.00 0.00 C ATOM 269 NH1 ARG A 18 -7.378 -11.182 0.031 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.866 -10.697 2.213 1.00 0.00 N ATOM 0 H ARG A 18 -3.140 -7.696 -1.654 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.055 -5.859 -2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.611 -7.171 0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.993 -6.154 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.056 -7.984 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.972 -7.994 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.817 -10.165 -1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.344 -9.348 -1.020 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.217 -9.116 1.225 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.225 -11.036 -0.967 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.082 -11.849 0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.319 -10.178 2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.571 -11.366 2.523 1.00 0.00 H new ATOM 284 N GLY A 19 -2.736 -4.389 -1.499 1.00 0.00 N ATOM 285 CA GLY A 19 -2.168 -3.168 -0.974 1.00 0.00 C ATOM 286 C GLY A 19 -0.982 -2.705 -1.802 1.00 0.00 C ATOM 287 O GLY A 19 -0.221 -3.532 -2.309 1.00 0.00 O ATOM 0 H GLY A 19 -2.093 -4.939 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.929 -2.388 -0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.853 -3.326 0.058 1.00 0.00 H new ATOM 291 N TRP A 20 -0.835 -1.397 -1.976 1.00 0.00 N ATOM 292 CA TRP A 20 0.365 -0.845 -2.594 1.00 0.00 C ATOM 293 C TRP A 20 0.816 0.399 -1.847 1.00 0.00 C ATOM 294 O TRP A 20 0.021 1.288 -1.564 1.00 0.00 O ATOM 295 CB TRP A 20 0.168 -0.493 -4.069 1.00 0.00 C ATOM 296 CG TRP A 20 1.480 -0.180 -4.718 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.064 1.045 -4.834 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.395 -1.115 -5.294 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.287 0.932 -5.430 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.513 -0.385 -5.731 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.379 -2.499 -5.483 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.604 -0.996 -6.337 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.464 -3.100 -6.089 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.563 -2.350 -6.507 1.00 0.00 C ATOM 0 H TRP A 20 -1.528 -0.702 -1.699 1.00 0.00 H new ATOM 0 HA TRP A 20 1.126 -1.624 -2.537 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.310 -1.325 -4.586 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.501 0.363 -4.158 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.623 1.973 -4.502 1.00 0.00 H new ATOM 0 HE1 TRP A 20 3.928 1.702 -5.620 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.533 -3.088 -5.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.457 -0.419 -6.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.462 -4.169 -6.242 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.398 -2.850 -6.974 1.00 0.00 H new ATOM 315 N CYS A 21 2.097 0.459 -1.548 1.00 0.00 N ATOM 316 CA CYS A 21 2.657 1.569 -0.801 1.00 0.00 C ATOM 317 C CYS A 21 2.817 2.803 -1.673 1.00 0.00 C ATOM 318 O CYS A 21 3.644 2.835 -2.588 1.00 0.00 O ATOM 319 CB CYS A 21 3.999 1.165 -0.225 1.00 0.00 C ATOM 320 SG CYS A 21 3.961 -0.451 0.618 1.00 0.00 S ATOM 0 H CYS A 21 2.776 -0.254 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 21 1.968 1.819 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.736 1.132 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.329 1.928 0.480 1.00 0.00 H new ATOM 325 N ARG A 22 2.025 3.814 -1.370 1.00 0.00 N ATOM 326 CA ARG A 22 2.077 5.081 -2.077 1.00 0.00 C ATOM 327 C ARG A 22 2.139 6.215 -1.060 1.00 0.00 C ATOM 328 O ARG A 22 1.756 6.036 0.095 1.00 0.00 O ATOM 329 CB ARG A 22 0.840 5.245 -2.967 1.00 0.00 C ATOM 330 CG ARG A 22 0.721 4.221 -4.075 1.00 0.00 C ATOM 331 CD ARG A 22 -0.556 4.427 -4.876 1.00 0.00 C ATOM 332 NE ARG A 22 -0.831 5.848 -5.106 1.00 0.00 N ATOM 333 CZ ARG A 22 -0.143 6.623 -5.948 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.808 6.100 -6.711 1.00 0.00 N ATOM 335 NH2 ARG A 22 -0.424 7.918 -6.041 1.00 0.00 N ATOM 0 H ARG A 22 1.327 3.781 -0.627 1.00 0.00 H new ATOM 0 HA ARG A 22 2.964 5.105 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.051 5.190 -2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.857 6.241 -3.410 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.584 4.294 -4.736 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.729 3.218 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.471 3.914 -5.834 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.395 3.976 -4.346 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.600 6.274 -4.588 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.016 5.103 -6.656 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.332 6.695 -7.353 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.166 8.321 -5.469 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.102 8.509 -6.685 1.00 0.00 H new ATOM 349 N PRO A 23 2.658 7.386 -1.458 1.00 0.00 N ATOM 350 CA PRO A 23 2.699 8.556 -0.584 1.00 0.00 C ATOM 351 C PRO A 23 1.333 9.217 -0.456 1.00 0.00 C ATOM 352 O PRO A 23 1.102 10.033 0.439 1.00 0.00 O ATOM 353 CB PRO A 23 3.693 9.496 -1.266 1.00 0.00 C ATOM 354 CG PRO A 23 3.751 9.072 -2.696 1.00 0.00 C ATOM 355 CD PRO A 23 3.266 7.646 -2.775 1.00 0.00 C ATOM 0 HA PRO A 23 2.990 8.293 0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.370 10.533 -1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.676 9.429 -0.800 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.129 9.721 -3.312 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.769 9.151 -3.077 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.541 7.518 -3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.088 6.958 -2.975 1.00 0.00 H new ATOM 363 N THR A 24 0.435 8.857 -1.360 1.00 0.00 N ATOM 364 CA THR A 24 -0.927 9.354 -1.345 1.00 0.00 C ATOM 365 C THR A 24 -1.830 8.410 -2.138 1.00 0.00 C ATOM 366 O THR A 24 -1.461 7.937 -3.216 1.00 0.00 O ATOM 367 CB THR A 24 -1.009 10.796 -1.898 1.00 0.00 C ATOM 368 OG1 THR A 24 -2.370 11.246 -1.930 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.397 10.885 -3.287 1.00 0.00 C ATOM 0 H THR A 24 0.633 8.211 -2.124 1.00 0.00 H new ATOM 0 HA THR A 24 -1.271 9.387 -0.311 1.00 0.00 H new ATOM 0 HB THR A 24 -0.439 11.442 -1.230 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.404 12.160 -2.281 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.468 11.910 -3.651 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.651 10.588 -3.243 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.934 10.221 -3.964 1.00 0.00 H new ATOM 377 N CYS A 25 -2.996 8.120 -1.587 1.00 0.00 N ATOM 378 CA CYS A 25 -3.896 7.125 -2.154 1.00 0.00 C ATOM 379 C CYS A 25 -4.890 7.758 -3.118 1.00 0.00 C ATOM 380 O CYS A 25 -5.310 8.903 -2.928 1.00 0.00 O ATOM 381 CB CYS A 25 -4.640 6.428 -1.017 1.00 0.00 C ATOM 382 SG CYS A 25 -3.530 5.683 0.225 1.00 0.00 S ATOM 0 H CYS A 25 -3.346 8.564 -0.738 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.308 6.401 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.293 7.148 -0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.280 5.651 -1.434 1.00 0.00 H new ATOM 387 N PHE A 26 -5.263 7.009 -4.151 1.00 0.00 N ATOM 388 CA PHE A 26 -6.247 7.476 -5.119 1.00 0.00 C ATOM 389 C PHE A 26 -7.653 7.331 -4.556 1.00 0.00 C ATOM 390 O PHE A 26 -7.838 6.743 -3.487 1.00 0.00 O ATOM 391 CB PHE A 26 -6.145 6.698 -6.430 1.00 0.00 C ATOM 392 CG PHE A 26 -4.817 6.822 -7.113 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.984 5.725 -7.234 1.00 0.00 C ATOM 394 CD2 PHE A 26 -4.404 8.035 -7.635 1.00 0.00 C ATOM 395 CE1 PHE A 26 -2.763 5.834 -7.861 1.00 0.00 C ATOM 396 CE2 PHE A 26 -3.182 8.150 -8.264 1.00 0.00 C ATOM 397 CZ PHE A 26 -2.360 7.047 -8.377 1.00 0.00 C ATOM 0 H PHE A 26 -4.898 6.075 -4.339 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.040 8.527 -5.319 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.342 5.645 -6.231 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.924 7.046 -7.108 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.295 4.772 -6.832 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.045 8.900 -7.549 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.121 4.970 -7.948 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.869 9.102 -8.667 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.403 7.134 -8.869 1.00 0.00 H new ATOM 407 N SER A 27 -8.642 7.840 -5.271 1.00 0.00 N ATOM 408 CA SER A 27 -10.021 7.750 -4.822 1.00 0.00 C ATOM 409 C SER A 27 -10.476 6.302 -4.771 1.00 0.00 C ATOM 410 O SER A 27 -11.192 5.895 -3.853 1.00 0.00 O ATOM 411 CB SER A 27 -10.930 8.568 -5.740 1.00 0.00 C ATOM 412 OG SER A 27 -10.448 9.895 -5.871 1.00 0.00 O ATOM 0 H SER A 27 -8.516 8.319 -6.163 1.00 0.00 H new ATOM 0 HA SER A 27 -10.084 8.160 -3.814 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.983 8.097 -6.721 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.943 8.582 -5.338 1.00 0.00 H new ATOM 0 HG SER A 27 -11.042 10.402 -6.463 1.00 0.00 H new ATOM 418 N HIS A 28 -10.021 5.512 -5.729 1.00 0.00 N ATOM 419 CA HIS A 28 -10.434 4.122 -5.808 1.00 0.00 C ATOM 420 C HIS A 28 -9.618 3.236 -4.865 1.00 0.00 C ATOM 421 O HIS A 28 -9.657 2.011 -4.968 1.00 0.00 O ATOM 422 CB HIS A 28 -10.334 3.593 -7.249 1.00 0.00 C ATOM 423 CG HIS A 28 -8.928 3.353 -7.732 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.869 4.190 -7.849 1.00 0.00 N flip ATOM 425 CD2 HIS A 28 -8.486 2.126 -8.177 1.00 0.00 C flip ATOM 426 CE1 HIS A 28 -6.823 3.461 -8.354 1.00 0.00 C flip ATOM 427 NE2 HIS A 28 -7.221 2.221 -8.542 1.00 0.00 N flip ATOM 0 H HIS A 28 -9.371 5.807 -6.457 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.477 4.082 -5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.893 2.660 -7.319 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.818 4.305 -7.918 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.082 1.226 -8.220 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.834 3.842 -8.563 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -6.648 1.461 -8.908 1.00 0.00 H new ATOM 436 N GLU A 29 -8.866 3.855 -3.967 1.00 0.00 N ATOM 437 CA GLU A 29 -8.084 3.116 -2.990 1.00 0.00 C ATOM 438 C GLU A 29 -8.393 3.612 -1.583 1.00 0.00 C ATOM 439 O GLU A 29 -9.238 4.490 -1.398 1.00 0.00 O ATOM 440 CB GLU A 29 -6.595 3.288 -3.266 1.00 0.00 C ATOM 441 CG GLU A 29 -6.183 2.953 -4.687 1.00 0.00 C ATOM 442 CD GLU A 29 -4.739 3.310 -4.960 1.00 0.00 C ATOM 443 OE1 GLU A 29 -4.037 2.504 -5.608 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.304 4.398 -4.524 1.00 0.00 O ATOM 0 H GLU A 29 -8.781 4.869 -3.896 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.347 2.061 -3.068 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.314 4.319 -3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.034 2.655 -2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.333 1.888 -4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.826 3.487 -5.386 1.00 0.00 H new ATOM 451 N TYR A 30 -7.709 3.047 -0.601 1.00 0.00 N ATOM 452 CA TYR A 30 -7.843 3.482 0.779 1.00 0.00 C ATOM 453 C TYR A 30 -6.553 3.204 1.543 1.00 0.00 C ATOM 454 O TYR A 30 -5.749 2.370 1.129 1.00 0.00 O ATOM 455 CB TYR A 30 -9.030 2.782 1.451 1.00 0.00 C ATOM 456 CG TYR A 30 -8.874 1.285 1.633 1.00 0.00 C ATOM 457 CD1 TYR A 30 -9.360 0.384 0.687 1.00 0.00 C ATOM 458 CD2 TYR A 30 -8.270 0.772 2.777 1.00 0.00 C ATOM 459 CE1 TYR A 30 -9.250 -0.981 0.882 1.00 0.00 C ATOM 460 CE2 TYR A 30 -8.146 -0.584 2.971 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.642 -1.457 2.025 1.00 0.00 C ATOM 462 OH TYR A 30 -8.536 -2.812 2.232 1.00 0.00 O ATOM 0 H TYR A 30 -7.050 2.280 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 30 -8.031 4.556 0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.194 3.236 2.428 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -9.925 2.969 0.858 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -9.829 0.757 -0.211 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -7.892 1.451 3.526 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -9.637 -1.669 0.145 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -7.663 -0.963 3.859 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.476 -3.271 1.368 1.00 0.00 H new ATOM 472 N THR A 31 -6.358 3.904 2.651 1.00 0.00 N ATOM 473 CA THR A 31 -5.142 3.765 3.437 1.00 0.00 C ATOM 474 C THR A 31 -5.256 2.629 4.450 1.00 0.00 C ATOM 475 O THR A 31 -6.051 2.692 5.391 1.00 0.00 O ATOM 476 CB THR A 31 -4.814 5.072 4.181 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.767 6.161 3.248 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.482 4.966 4.907 1.00 0.00 C ATOM 0 H THR A 31 -7.028 4.575 3.026 1.00 0.00 H new ATOM 0 HA THR A 31 -4.338 3.534 2.738 1.00 0.00 H new ATOM 0 HB THR A 31 -5.596 5.252 4.919 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.388 5.849 2.400 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.274 5.903 5.424 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.526 4.153 5.632 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.689 4.766 4.186 1.00 0.00 H new ATOM 486 N ASP A 32 -4.467 1.590 4.237 1.00 0.00 N ATOM 487 CA ASP A 32 -4.370 0.488 5.179 1.00 0.00 C ATOM 488 C ASP A 32 -3.225 0.745 6.134 1.00 0.00 C ATOM 489 O ASP A 32 -2.062 0.761 5.727 1.00 0.00 O ATOM 490 CB ASP A 32 -4.133 -0.822 4.446 1.00 0.00 C ATOM 491 CG ASP A 32 -4.194 -2.032 5.358 1.00 0.00 C ATOM 492 OD1 ASP A 32 -3.138 -2.459 5.859 1.00 0.00 O ATOM 493 OD2 ASP A 32 -5.305 -2.568 5.567 1.00 0.00 O ATOM 0 H ASP A 32 -3.878 1.486 3.411 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.307 0.415 5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.878 -0.930 3.658 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.158 -0.789 3.961 1.00 0.00 H new ATOM 498 N TRP A 33 -3.557 0.941 7.397 1.00 0.00 N ATOM 499 CA TRP A 33 -2.583 1.335 8.389 1.00 0.00 C ATOM 500 C TRP A 33 -1.785 0.143 8.898 1.00 0.00 C ATOM 501 O TRP A 33 -0.676 0.298 9.416 1.00 0.00 O ATOM 502 CB TRP A 33 -3.289 2.078 9.516 1.00 0.00 C ATOM 503 CG TRP A 33 -3.723 3.436 9.066 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.964 3.821 8.645 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.881 4.578 8.931 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.944 5.143 8.276 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.673 5.629 8.440 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.531 4.809 9.188 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -3.152 6.897 8.193 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -1.013 6.065 8.940 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.822 7.094 8.446 1.00 0.00 C ATOM 0 H TRP A 33 -4.504 0.831 7.759 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.858 2.007 7.930 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.155 1.506 9.848 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.620 2.170 10.372 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.833 3.180 8.608 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.744 5.676 7.936 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.902 4.021 9.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.775 7.695 7.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.033 6.256 9.130 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.387 8.065 8.260 1.00 0.00 H new ATOM 522 N PHE A 34 -2.337 -1.044 8.710 1.00 0.00 N ATOM 523 CA PHE A 34 -1.640 -2.271 9.053 1.00 0.00 C ATOM 524 C PHE A 34 -0.412 -2.417 8.164 1.00 0.00 C ATOM 525 O PHE A 34 0.737 -2.505 8.625 1.00 0.00 O ATOM 526 CB PHE A 34 -2.572 -3.468 8.842 1.00 0.00 C ATOM 527 CG PHE A 34 -2.022 -4.771 9.346 1.00 0.00 C ATOM 528 CD1 PHE A 34 -2.219 -5.155 10.661 1.00 0.00 C ATOM 529 CD2 PHE A 34 -1.316 -5.615 8.505 1.00 0.00 C ATOM 530 CE1 PHE A 34 -1.724 -6.356 11.129 1.00 0.00 C ATOM 531 CE2 PHE A 34 -0.817 -6.817 8.967 1.00 0.00 C ATOM 532 CZ PHE A 34 -1.021 -7.188 10.281 1.00 0.00 C ATOM 0 H PHE A 34 -3.269 -1.183 8.320 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.332 -2.236 10.098 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.520 -3.269 9.342 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.787 -3.564 7.778 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -2.767 -4.507 11.329 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -1.154 -5.330 7.476 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -1.887 -6.644 12.157 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -0.268 -7.466 8.301 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.631 -8.127 10.645 1.00 0.00 H new ATOM 542 N ASN A 35 -0.663 -2.418 6.876 1.00 0.00 N ATOM 543 CA ASN A 35 0.397 -2.546 5.911 1.00 0.00 C ATOM 544 C ASN A 35 1.129 -1.226 5.737 1.00 0.00 C ATOM 545 O ASN A 35 2.145 -1.166 5.062 1.00 0.00 O ATOM 546 CB ASN A 35 -0.145 -3.051 4.581 1.00 0.00 C ATOM 547 CG ASN A 35 -0.549 -4.510 4.638 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.259 -5.405 4.383 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.803 -4.753 4.966 1.00 0.00 N ATOM 0 H ASN A 35 -1.596 -2.331 6.474 1.00 0.00 H new ATOM 0 HA ASN A 35 1.112 -3.279 6.283 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.006 -2.449 4.291 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.612 -2.916 3.809 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.140 -5.714 5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.436 -3.979 5.169 1.00 0.00 H new ATOM 556 N ASN A 36 0.624 -0.163 6.356 1.00 0.00 N ATOM 557 CA ASN A 36 1.383 1.082 6.418 1.00 0.00 C ATOM 558 C ASN A 36 2.722 0.810 7.073 1.00 0.00 C ATOM 559 O ASN A 36 3.760 1.319 6.652 1.00 0.00 O ATOM 560 CB ASN A 36 0.668 2.165 7.225 1.00 0.00 C ATOM 561 CG ASN A 36 0.021 3.217 6.354 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.617 2.910 5.357 1.00 0.00 O ATOM 563 ND2 ASN A 36 0.219 4.474 6.703 1.00 0.00 N ATOM 0 H ASN A 36 -0.288 -0.137 6.813 1.00 0.00 H new ATOM 0 HA ASN A 36 1.499 1.443 5.396 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.094 1.701 7.852 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.383 2.644 7.894 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.166 5.228 6.134 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.757 4.692 7.542 1.00 0.00 H new ATOM 570 N ASP A 37 2.677 -0.022 8.107 1.00 0.00 N ATOM 571 CA ASP A 37 3.871 -0.397 8.846 1.00 0.00 C ATOM 572 C ASP A 37 4.838 -1.167 7.958 1.00 0.00 C ATOM 573 O ASP A 37 6.049 -0.948 8.019 1.00 0.00 O ATOM 574 CB ASP A 37 3.506 -1.235 10.068 1.00 0.00 C ATOM 575 CG ASP A 37 4.718 -1.598 10.907 1.00 0.00 C ATOM 576 OD1 ASP A 37 5.085 -0.804 11.800 1.00 0.00 O ATOM 577 OD2 ASP A 37 5.307 -2.679 10.685 1.00 0.00 O ATOM 0 H ASP A 37 1.819 -0.451 8.453 1.00 0.00 H new ATOM 0 HA ASP A 37 4.359 0.518 9.180 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.794 -0.684 10.683 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.007 -2.148 9.743 1.00 0.00 H new ATOM 582 N VAL A 38 4.308 -2.069 7.130 1.00 0.00 N ATOM 583 CA VAL A 38 5.166 -2.827 6.208 1.00 0.00 C ATOM 584 C VAL A 38 5.679 -1.935 5.081 1.00 0.00 C ATOM 585 O VAL A 38 6.692 -2.226 4.450 1.00 0.00 O ATOM 586 CB VAL A 38 4.461 -4.055 5.580 1.00 0.00 C ATOM 587 CG1 VAL A 38 3.721 -4.861 6.638 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.532 -3.662 4.435 1.00 0.00 C ATOM 0 H VAL A 38 3.314 -2.292 7.075 1.00 0.00 H new ATOM 0 HA VAL A 38 5.994 -3.189 6.817 1.00 0.00 H new ATOM 0 HB VAL A 38 5.239 -4.688 5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.235 -5.717 6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.429 -5.212 7.389 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.968 -4.232 7.114 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.060 -4.556 4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.764 -2.984 4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.107 -3.166 3.654 1.00 0.00 H new ATOM 598 N CYS A 39 4.951 -0.868 4.820 1.00 0.00 N ATOM 599 CA CYS A 39 5.302 0.082 3.774 1.00 0.00 C ATOM 600 C CYS A 39 6.457 0.988 4.180 1.00 0.00 C ATOM 601 O CYS A 39 7.236 1.424 3.335 1.00 0.00 O ATOM 602 CB CYS A 39 4.085 0.925 3.404 1.00 0.00 C ATOM 603 SG CYS A 39 2.828 0.008 2.454 1.00 0.00 S ATOM 0 H CYS A 39 4.097 -0.631 5.326 1.00 0.00 H new ATOM 0 HA CYS A 39 5.629 -0.495 2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.630 1.311 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.413 1.786 2.822 1.00 0.00 H new ATOM 608 N GLY A 40 6.568 1.273 5.466 1.00 0.00 N ATOM 609 CA GLY A 40 7.630 2.138 5.931 1.00 0.00 C ATOM 610 C GLY A 40 7.217 3.590 5.949 1.00 0.00 C ATOM 611 O GLY A 40 6.374 3.994 6.747 1.00 0.00 O ATOM 0 H GLY A 40 5.945 0.923 6.194 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.930 1.835 6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.502 2.018 5.288 1.00 0.00 H new ATOM 615 N SER A 41 7.795 4.373 5.055 1.00 0.00 N ATOM 616 CA SER A 41 7.533 5.803 5.009 1.00 0.00 C ATOM 617 C SER A 41 6.312 6.101 4.135 1.00 0.00 C ATOM 618 O SER A 41 5.831 7.233 4.073 1.00 0.00 O ATOM 619 CB SER A 41 8.775 6.530 4.489 1.00 0.00 C ATOM 620 OG SER A 41 8.625 7.938 4.556 1.00 0.00 O ATOM 0 H SER A 41 8.452 4.042 4.348 1.00 0.00 H new ATOM 0 HA SER A 41 7.311 6.161 6.014 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.644 6.228 5.073 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.965 6.233 3.458 1.00 0.00 H new ATOM 0 HG SER A 41 7.699 8.179 4.343 1.00 0.00 H new ATOM 626 N TYR A 42 5.812 5.073 3.467 1.00 0.00 N ATOM 627 CA TYR A 42 4.606 5.194 2.660 1.00 0.00 C ATOM 628 C TYR A 42 3.412 4.621 3.391 1.00 0.00 C ATOM 629 O TYR A 42 3.520 4.150 4.523 1.00 0.00 O ATOM 630 CB TYR A 42 4.769 4.473 1.321 1.00 0.00 C ATOM 631 CG TYR A 42 5.425 5.294 0.233 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.759 6.630 0.422 1.00 0.00 C ATOM 633 CD2 TYR A 42 5.692 4.725 -1.001 1.00 0.00 C ATOM 634 CE1 TYR A 42 6.340 7.367 -0.586 1.00 0.00 C ATOM 635 CE2 TYR A 42 6.274 5.454 -2.012 1.00 0.00 C ATOM 636 CZ TYR A 42 6.598 6.775 -1.803 1.00 0.00 C ATOM 637 OH TYR A 42 7.177 7.507 -2.815 1.00 0.00 O ATOM 0 H TYR A 42 6.225 4.140 3.468 1.00 0.00 H new ATOM 0 HA TYR A 42 4.441 6.255 2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.358 3.570 1.480 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.786 4.155 0.974 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.560 7.098 1.375 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.438 3.689 -1.173 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.592 8.404 -0.423 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.476 4.991 -2.967 1.00 0.00 H new ATOM 0 HH TYR A 42 7.291 6.939 -3.605 1.00 0.00 H new ATOM 647 N ARG A 43 2.276 4.675 2.730 1.00 0.00 N ATOM 648 CA ARG A 43 1.042 4.166 3.279 1.00 0.00 C ATOM 649 C ARG A 43 0.445 3.158 2.309 1.00 0.00 C ATOM 650 O ARG A 43 0.588 3.309 1.091 1.00 0.00 O ATOM 651 CB ARG A 43 0.086 5.332 3.547 1.00 0.00 C ATOM 652 CG ARG A 43 -0.321 6.090 2.300 1.00 0.00 C ATOM 653 CD ARG A 43 -0.700 7.523 2.613 1.00 0.00 C ATOM 654 NE ARG A 43 0.393 8.264 3.239 1.00 0.00 N ATOM 655 CZ ARG A 43 0.211 9.207 4.163 1.00 0.00 C ATOM 656 NH1 ARG A 43 -1.017 9.523 4.566 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.254 9.834 4.687 1.00 0.00 N ATOM 0 H ARG A 43 2.184 5.074 1.796 1.00 0.00 H new ATOM 0 HA ARG A 43 1.224 3.659 4.227 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.810 4.950 4.037 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.559 6.024 4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.500 6.079 1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.164 5.586 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.997 8.027 1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.566 7.531 3.274 1.00 0.00 H new ATOM 0 HE ARG A 43 1.348 8.048 2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.824 9.043 4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.152 10.245 5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.198 9.595 4.383 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.113 10.555 5.394 1.00 0.00 H new ATOM 671 N CYS A 44 -0.199 2.124 2.833 1.00 0.00 N ATOM 672 CA CYS A 44 -0.696 1.056 1.989 1.00 0.00 C ATOM 673 C CYS A 44 -2.002 1.457 1.336 1.00 0.00 C ATOM 674 O CYS A 44 -3.073 1.354 1.931 1.00 0.00 O ATOM 675 CB CYS A 44 -0.867 -0.234 2.787 1.00 0.00 C ATOM 676 SG CYS A 44 -1.584 -1.618 1.845 1.00 0.00 S ATOM 0 H CYS A 44 -0.386 2.006 3.829 1.00 0.00 H new ATOM 0 HA CYS A 44 0.039 0.874 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.106 -0.539 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.502 -0.031 3.649 1.00 0.00 H new ATOM 681 N CYS A 45 -1.897 1.937 0.115 1.00 0.00 N ATOM 682 CA CYS A 45 -3.051 2.305 -0.664 1.00 0.00 C ATOM 683 C CYS A 45 -3.665 1.059 -1.270 1.00 0.00 C ATOM 684 O CYS A 45 -3.275 0.607 -2.348 1.00 0.00 O ATOM 685 CB CYS A 45 -2.646 3.307 -1.738 1.00 0.00 C ATOM 686 SG CYS A 45 -1.903 4.820 -1.042 1.00 0.00 S ATOM 0 H CYS A 45 -1.007 2.082 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.798 2.779 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.935 2.837 -2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.522 3.575 -2.328 1.00 0.00 H new ATOM 691 N ARG A 46 -4.594 0.481 -0.534 1.00 0.00 N ATOM 692 CA ARG A 46 -5.265 -0.726 -0.961 1.00 0.00 C ATOM 693 C ARG A 46 -6.367 -0.389 -1.937 1.00 0.00 C ATOM 694 O ARG A 46 -7.149 0.527 -1.697 1.00 0.00 O ATOM 695 CB ARG A 46 -5.868 -1.454 0.236 1.00 0.00 C ATOM 696 CG ARG A 46 -4.847 -1.884 1.269 1.00 0.00 C ATOM 697 CD ARG A 46 -5.467 -2.758 2.348 1.00 0.00 C ATOM 698 NE ARG A 46 -5.710 -4.124 1.913 1.00 0.00 N ATOM 699 CZ ARG A 46 -5.985 -5.119 2.757 1.00 0.00 C ATOM 700 NH1 ARG A 46 -6.014 -4.892 4.066 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.216 -6.340 2.299 1.00 0.00 N ATOM 0 H ARG A 46 -4.902 0.834 0.372 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.531 -1.371 -1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.602 -0.804 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.405 -2.334 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.041 -2.430 0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.401 -1.002 1.728 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.809 -2.772 3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.409 -2.313 2.669 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.668 -4.331 0.915 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.826 -3.956 4.426 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.224 -5.654 4.711 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.184 -6.523 1.296 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.426 -7.097 2.949 1.00 0.00 H new ATOM 715 N PRO A 47 -6.425 -1.108 -3.061 1.00 0.00 N ATOM 716 CA PRO A 47 -7.538 -0.999 -3.992 1.00 0.00 C ATOM 717 C PRO A 47 -8.859 -1.151 -3.250 1.00 0.00 C ATOM 718 O PRO A 47 -9.029 -2.097 -2.487 1.00 0.00 O ATOM 719 CB PRO A 47 -7.320 -2.177 -4.947 1.00 0.00 C ATOM 720 CG PRO A 47 -5.855 -2.455 -4.892 1.00 0.00 C ATOM 721 CD PRO A 47 -5.407 -2.076 -3.508 1.00 0.00 C ATOM 0 HA PRO A 47 -7.578 -0.038 -4.505 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.898 -3.048 -4.638 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.636 -1.927 -5.960 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.651 -3.507 -5.093 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.321 -1.877 -5.646 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.364 -2.944 -2.850 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.411 -1.633 -3.517 1.00 0.00 H new ATOM 729 N GLY A 48 -9.783 -0.221 -3.458 1.00 0.00 N ATOM 730 CA GLY A 48 -11.061 -0.257 -2.753 1.00 0.00 C ATOM 731 C GLY A 48 -11.894 -1.497 -3.053 1.00 0.00 C ATOM 732 O GLY A 48 -13.002 -1.653 -2.538 1.00 0.00 O ATOM 0 H GLY A 48 -9.674 0.562 -4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.875 -0.206 -1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.637 0.629 -3.019 1.00 0.00 H new ATOM 736 N ARG A 49 -11.357 -2.374 -3.885 1.00 0.00 N ATOM 737 CA ARG A 49 -11.994 -3.644 -4.204 1.00 0.00 C ATOM 738 C ARG A 49 -10.969 -4.776 -4.186 1.00 0.00 C ATOM 739 O ARG A 49 -11.113 -5.762 -4.907 1.00 0.00 O ATOM 740 CB ARG A 49 -12.711 -3.582 -5.566 1.00 0.00 C ATOM 741 CG ARG A 49 -12.063 -2.666 -6.604 1.00 0.00 C ATOM 742 CD ARG A 49 -10.637 -3.072 -6.952 1.00 0.00 C ATOM 743 NE ARG A 49 -10.547 -4.430 -7.487 1.00 0.00 N ATOM 744 CZ ARG A 49 -9.466 -4.911 -8.100 1.00 0.00 C ATOM 745 NH1 ARG A 49 -8.412 -4.130 -8.307 1.00 0.00 N ATOM 746 NH2 ARG A 49 -9.442 -6.170 -8.515 1.00 0.00 N ATOM 0 H ARG A 49 -10.466 -2.227 -4.360 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.746 -3.844 -3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.763 -4.590 -5.977 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.737 -3.251 -5.403 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.667 -2.670 -7.511 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.061 -1.643 -6.227 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.233 -2.371 -7.683 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.015 -2.996 -6.060 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.356 -5.043 -7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.428 -3.159 -7.996 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.586 -4.502 -8.777 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -10.252 -6.772 -8.365 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.614 -6.537 -8.984 1.00 0.00 H new