USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 6 CYS SG : rot 155:sc=-0.00802 USER MOD Set 1.2: A 9 CYS SG : rot -80:sc= 1.32 USER MOD Set 1.3: A 39 CYS SG : rot 88:sc= 0.377! USER MOD Set 1.4: A 42 CYS SG : rot -40:sc= -2.7! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.24! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -2.72! USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0159) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 81:sc= 1.3 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.15 USER MOD Single : A 46 LYS NZ :NH3+ -132:sc= -1.21! (180deg=-2.65!) USER MOD Single : A 51 LYS NZ :NH3+ 164:sc=-0.00767 (180deg=-0.328) USER MOD Single : A 52 GLN : amide:sc= -2.44! C(o=-2.4!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.227 12.391 -3.915 1.00 0.00 N ATOM 2 CA MET A 1 -3.859 12.113 -2.637 1.00 0.00 C ATOM 3 C MET A 1 -4.587 10.767 -2.667 1.00 0.00 C ATOM 4 O MET A 1 -5.763 10.700 -3.021 1.00 0.00 O ATOM 5 CB MET A 1 -4.857 13.225 -2.308 1.00 0.00 C ATOM 6 CG MET A 1 -4.138 14.464 -1.771 1.00 0.00 C ATOM 7 SD MET A 1 -4.898 15.942 -2.424 1.00 0.00 S ATOM 8 CE MET A 1 -3.492 16.677 -3.242 1.00 0.00 C ATOM 0 H1 MET A 1 -2.740 13.309 -3.869 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.537 11.643 -4.131 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.951 12.420 -4.661 1.00 0.00 H new ATOM 0 HA MET A 1 -3.084 12.070 -1.872 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.423 13.487 -3.202 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.575 12.868 -1.570 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.179 14.475 -0.682 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.085 14.433 -2.050 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.792 17.616 -3.707 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.706 16.869 -2.512 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.119 15.996 -4.007 1.00 0.00 H new ATOM 20 N ASP A 2 -3.856 9.727 -2.289 1.00 0.00 N ATOM 21 CA ASP A 2 -4.417 8.387 -2.268 1.00 0.00 C ATOM 22 C ASP A 2 -3.578 7.503 -1.344 1.00 0.00 C ATOM 23 O ASP A 2 -2.697 6.779 -1.804 1.00 0.00 O ATOM 24 CB ASP A 2 -4.402 7.761 -3.664 1.00 0.00 C ATOM 25 CG ASP A 2 -5.729 7.834 -4.420 1.00 0.00 C ATOM 26 OD1 ASP A 2 -6.071 8.869 -5.013 1.00 0.00 O ATOM 27 OD2 ASP A 2 -6.437 6.756 -4.386 1.00 0.00 O ATOM 0 H ASP A 2 -2.881 9.786 -1.995 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.446 8.458 -1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.635 8.256 -4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.110 6.715 -3.573 1.00 0.00 H new ATOM 32 N ILE A 3 -3.882 7.590 -0.057 1.00 0.00 N ATOM 33 CA ILE A 3 -3.167 6.807 0.936 1.00 0.00 C ATOM 34 C ILE A 3 -4.078 5.692 1.452 1.00 0.00 C ATOM 35 O ILE A 3 -5.300 5.815 1.497 1.00 0.00 O ATOM 36 CB ILE A 3 -2.618 7.713 2.039 1.00 0.00 C ATOM 37 CG1 ILE A 3 -1.613 8.718 1.474 1.00 0.00 C ATOM 38 CG2 ILE A 3 -2.022 6.887 3.181 1.00 0.00 C ATOM 39 CD1 ILE A 3 -1.813 10.102 2.095 1.00 0.00 C ATOM 0 H ILE A 3 -4.614 8.191 0.321 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.297 6.327 0.488 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.447 8.286 2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.598 8.371 1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.726 8.781 0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.639 7.555 3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.793 6.246 3.607 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.209 6.271 2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.086 10.797 1.676 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.821 10.456 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.675 10.040 3.174 1.00 0.00 H new ATOM 51 N TYR A 4 -3.446 4.584 1.847 1.00 0.00 N ATOM 52 CA TYR A 4 -4.167 3.436 2.360 1.00 0.00 C ATOM 53 C TYR A 4 -3.704 3.128 3.777 1.00 0.00 C ATOM 54 O TYR A 4 -2.498 3.039 4.003 1.00 0.00 O ATOM 55 CB TYR A 4 -3.934 2.240 1.442 1.00 0.00 C ATOM 56 CG TYR A 4 -4.771 2.272 0.186 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.410 3.112 -0.874 1.00 0.00 C ATOM 58 CD2 TYR A 4 -5.908 1.462 0.082 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.186 3.141 -2.039 1.00 0.00 C ATOM 60 CE2 TYR A 4 -6.684 1.491 -1.083 1.00 0.00 C ATOM 61 CZ TYR A 4 -6.323 2.331 -2.144 1.00 0.00 C ATOM 62 OH TYR A 4 -7.078 2.359 -3.279 1.00 0.00 O ATOM 0 H TYR A 4 -2.433 4.466 1.818 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.235 3.653 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.880 2.204 1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.151 1.323 1.990 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.533 3.737 -0.793 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.187 0.815 0.900 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.907 3.789 -2.857 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.561 0.866 -1.164 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.829 1.737 -3.187 1.00 0.00 H new ATOM 72 N VAL A 5 -4.652 2.972 4.690 1.00 0.00 N ATOM 73 CA VAL A 5 -4.318 2.674 6.073 1.00 0.00 C ATOM 74 C VAL A 5 -4.837 1.280 6.430 1.00 0.00 C ATOM 75 O VAL A 5 -5.975 0.938 6.112 1.00 0.00 O ATOM 76 CB VAL A 5 -4.865 3.770 6.990 1.00 0.00 C ATOM 77 CG1 VAL A 5 -4.379 3.573 8.428 1.00 0.00 C ATOM 78 CG2 VAL A 5 -4.490 5.159 6.470 1.00 0.00 C ATOM 0 H VAL A 5 -5.651 3.046 4.499 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.237 2.662 6.212 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.952 3.696 6.990 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.782 4.365 9.060 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.719 2.606 8.798 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.290 3.608 8.452 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.891 5.919 7.140 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.405 5.250 6.426 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.906 5.299 5.472 1.00 0.00 H new ATOM 88 N CYS A 6 -3.978 0.514 7.085 1.00 0.00 N ATOM 89 CA CYS A 6 -4.336 -0.836 7.489 1.00 0.00 C ATOM 90 C CYS A 6 -5.382 -0.743 8.602 1.00 0.00 C ATOM 91 O CYS A 6 -5.380 0.208 9.382 1.00 0.00 O ATOM 92 CB CYS A 6 -3.109 -1.640 7.924 1.00 0.00 C ATOM 93 SG CYS A 6 -3.444 -3.394 8.325 1.00 0.00 S ATOM 0 H CYS A 6 -3.035 0.802 7.346 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.758 -1.373 6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.365 -1.599 7.129 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.668 -1.160 8.798 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.360 -4.092 8.157 1.00 0.00 H new ATOM 98 N THR A 7 -6.249 -1.743 8.639 1.00 0.00 N ATOM 99 CA THR A 7 -7.299 -1.786 9.644 1.00 0.00 C ATOM 100 C THR A 7 -6.956 -2.809 10.729 1.00 0.00 C ATOM 101 O THR A 7 -7.840 -3.286 11.439 1.00 0.00 O ATOM 102 CB THR A 7 -8.622 -2.074 8.933 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.316 -3.153 8.054 1.00 0.00 O ATOM 104 CG2 THR A 7 -9.044 -0.939 7.998 1.00 0.00 C ATOM 0 H THR A 7 -6.247 -2.530 7.990 1.00 0.00 H new ATOM 0 HA THR A 7 -7.393 -0.831 10.160 1.00 0.00 H new ATOM 0 HB THR A 7 -9.403 -2.242 9.674 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.120 -3.405 7.554 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.989 -1.195 7.519 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.165 -0.021 8.572 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.279 -0.792 7.236 1.00 0.00 H new ATOM 112 N VAL A 8 -5.671 -3.115 10.824 1.00 0.00 N ATOM 113 CA VAL A 8 -5.201 -4.072 11.811 1.00 0.00 C ATOM 114 C VAL A 8 -4.241 -3.374 12.777 1.00 0.00 C ATOM 115 O VAL A 8 -4.359 -3.525 13.992 1.00 0.00 O ATOM 116 CB VAL A 8 -4.571 -5.278 11.111 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.004 -6.269 12.130 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.577 -5.961 10.184 1.00 0.00 C ATOM 0 H VAL A 8 -4.940 -2.717 10.234 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.035 -4.453 12.400 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.744 -4.916 10.500 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.562 -7.117 11.606 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.240 -5.776 12.731 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.805 -6.621 12.780 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.104 -6.815 9.699 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.434 -6.303 10.765 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.912 -5.253 9.426 1.00 0.00 H new ATOM 128 N CYS A 9 -3.314 -2.623 12.200 1.00 0.00 N ATOM 129 CA CYS A 9 -2.335 -1.901 12.995 1.00 0.00 C ATOM 130 C CYS A 9 -2.481 -0.407 12.695 1.00 0.00 C ATOM 131 O CYS A 9 -2.915 0.362 13.551 1.00 0.00 O ATOM 132 CB CYS A 9 -0.913 -2.399 12.730 1.00 0.00 C ATOM 133 SG CYS A 9 -0.630 -3.054 11.045 1.00 0.00 S ATOM 0 H CYS A 9 -3.220 -2.499 11.192 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.521 -2.079 14.054 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.217 -1.579 12.907 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.676 -3.180 13.453 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.082 -4.270 10.971 1.00 0.00 H new ATOM 138 N GLY A 10 -2.111 -0.042 11.476 1.00 0.00 N ATOM 139 CA GLY A 10 -2.195 1.346 11.053 1.00 0.00 C ATOM 140 C GLY A 10 -1.447 1.564 9.737 1.00 0.00 C ATOM 141 O GLY A 10 -1.985 2.073 8.756 1.00 0.00 O ATOM 0 H GLY A 10 -1.753 -0.683 10.768 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.240 1.631 10.933 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.776 1.991 11.825 1.00 0.00 H new ATOM 145 N TYR A 11 -0.174 1.161 9.738 1.00 0.00 N ATOM 146 CA TYR A 11 0.671 1.300 8.570 1.00 0.00 C ATOM 147 C TYR A 11 0.310 2.574 7.820 1.00 0.00 C ATOM 148 O TYR A 11 -0.135 3.531 8.452 1.00 0.00 O ATOM 149 CB TYR A 11 0.501 0.078 7.673 1.00 0.00 C ATOM 150 CG TYR A 11 1.709 -0.214 6.814 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.990 -0.189 7.378 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.547 -0.509 5.455 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.110 -0.460 6.583 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.667 -0.779 4.660 1.00 0.00 C ATOM 155 CZ TYR A 11 3.948 -0.755 5.224 1.00 0.00 C ATOM 156 OH TYR A 11 5.040 -1.019 4.449 1.00 0.00 O ATOM 0 H TYR A 11 0.287 0.735 10.542 1.00 0.00 H new ATOM 0 HA TYR A 11 1.715 1.367 8.877 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.289 -0.792 8.295 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.365 0.228 7.028 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.114 0.039 8.426 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.559 -0.528 5.020 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.098 -0.442 7.018 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.543 -1.006 3.611 1.00 0.00 H new ATOM 0 HH TYR A 11 4.752 -1.205 3.531 1.00 0.00 H new ATOM 166 N GLU A 12 0.504 2.566 6.509 1.00 0.00 N ATOM 167 CA GLU A 12 0.192 3.732 5.699 1.00 0.00 C ATOM 168 C GLU A 12 0.888 3.636 4.340 1.00 0.00 C ATOM 169 O GLU A 12 1.914 4.262 4.086 1.00 0.00 O ATOM 170 CB GLU A 12 0.579 5.023 6.424 1.00 0.00 C ATOM 171 CG GLU A 12 1.942 4.881 7.105 1.00 0.00 C ATOM 172 CD GLU A 12 1.844 5.199 8.598 1.00 0.00 C ATOM 173 OE1 GLU A 12 1.594 6.434 8.878 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.002 4.299 9.436 1.00 0.00 O ATOM 0 H GLU A 12 0.873 1.771 5.988 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.885 3.757 5.532 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.608 5.849 5.713 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.179 5.268 7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.316 3.866 6.969 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.660 5.552 6.633 1.00 0.00 H new ATOM 181 N TYR A 13 0.297 2.824 3.460 1.00 0.00 N ATOM 182 CA TYR A 13 0.833 2.623 2.129 1.00 0.00 C ATOM 183 C TYR A 13 0.674 3.897 1.310 1.00 0.00 C ATOM 184 O TYR A 13 -0.332 4.585 1.471 1.00 0.00 O ATOM 185 CB TYR A 13 0.109 1.457 1.461 1.00 0.00 C ATOM 186 CG TYR A 13 0.621 1.144 0.076 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.705 0.274 -0.090 1.00 0.00 C ATOM 188 CD2 TYR A 13 0.010 1.723 -1.043 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.179 -0.017 -1.375 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.484 1.432 -2.328 1.00 0.00 C ATOM 191 CZ TYR A 13 1.569 0.562 -2.494 1.00 0.00 C ATOM 192 OH TYR A 13 2.030 0.278 -3.746 1.00 0.00 O ATOM 0 H TYR A 13 -0.555 2.298 3.654 1.00 0.00 H new ATOM 0 HA TYR A 13 1.895 2.386 2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.211 0.570 2.086 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.955 1.686 1.403 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.176 -0.173 0.773 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.827 2.394 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.015 -0.688 -1.503 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.013 1.878 -3.191 1.00 0.00 H new ATOM 0 HH TYR A 13 1.494 0.761 -4.409 1.00 0.00 H new ATOM 202 N ASP A 14 1.651 4.182 0.462 1.00 0.00 N ATOM 203 CA ASP A 14 1.598 5.374 -0.367 1.00 0.00 C ATOM 204 C ASP A 14 2.019 5.017 -1.794 1.00 0.00 C ATOM 205 O ASP A 14 2.966 4.269 -2.026 1.00 0.00 O ATOM 206 CB ASP A 14 2.553 6.450 0.153 1.00 0.00 C ATOM 207 CG ASP A 14 1.883 7.596 0.915 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.431 7.426 2.057 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.834 8.718 0.279 1.00 0.00 O ATOM 0 H ASP A 14 2.484 3.608 0.331 1.00 0.00 H new ATOM 0 HA ASP A 14 0.577 5.756 -0.343 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.286 5.978 0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.101 6.867 -0.692 1.00 0.00 H new ATOM 214 N PRO A 15 1.285 5.579 -2.757 1.00 0.00 N ATOM 215 CA PRO A 15 1.507 5.381 -4.173 1.00 0.00 C ATOM 216 C PRO A 15 2.596 6.328 -4.655 1.00 0.00 C ATOM 217 O PRO A 15 3.405 5.927 -5.491 1.00 0.00 O ATOM 218 CB PRO A 15 0.167 5.708 -4.829 1.00 0.00 C ATOM 219 CG PRO A 15 -0.370 6.805 -3.907 1.00 0.00 C ATOM 220 CD PRO A 15 0.165 6.464 -2.519 1.00 0.00 C ATOM 0 HA PRO A 15 1.834 4.370 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.288 6.058 -5.854 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.494 4.842 -4.863 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.030 7.790 -4.228 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.460 6.826 -3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.477 7.361 -1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.598 5.980 -1.910 1.00 0.00 H new ATOM 228 N ALA A 16 2.599 7.546 -4.133 1.00 0.00 N ATOM 229 CA ALA A 16 3.596 8.527 -4.528 1.00 0.00 C ATOM 230 C ALA A 16 4.956 8.124 -3.954 1.00 0.00 C ATOM 231 O ALA A 16 5.996 8.469 -4.514 1.00 0.00 O ATOM 232 CB ALA A 16 3.156 9.917 -4.063 1.00 0.00 C ATOM 0 H ALA A 16 1.927 7.876 -3.440 1.00 0.00 H new ATOM 0 HA ALA A 16 3.693 8.561 -5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.903 10.653 -4.359 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.199 10.168 -4.520 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.052 9.922 -2.978 1.00 0.00 H new ATOM 238 N LYS A 17 4.905 7.401 -2.846 1.00 0.00 N ATOM 239 CA LYS A 17 6.120 6.948 -2.191 1.00 0.00 C ATOM 240 C LYS A 17 6.410 5.504 -2.606 1.00 0.00 C ATOM 241 O LYS A 17 7.529 5.180 -3.001 1.00 0.00 O ATOM 242 CB LYS A 17 6.018 7.144 -0.677 1.00 0.00 C ATOM 243 CG LYS A 17 7.129 8.063 -0.167 1.00 0.00 C ATOM 244 CD LYS A 17 6.634 9.505 -0.041 1.00 0.00 C ATOM 245 CE LYS A 17 7.760 10.434 0.418 1.00 0.00 C ATOM 246 NZ LYS A 17 8.064 10.212 1.849 1.00 0.00 N ATOM 0 H LYS A 17 4.041 7.117 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 17 6.971 7.549 -2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.046 7.569 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.082 6.178 -0.177 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.482 7.710 0.802 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.979 8.025 -0.849 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.246 9.845 -1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.809 9.549 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.653 10.257 -0.181 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.470 11.473 0.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.757 10.918 2.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.192 10.304 2.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.457 9.258 1.976 1.00 0.00 H new ATOM 257 N GLY A 18 5.382 4.674 -2.502 1.00 0.00 N ATOM 258 CA GLY A 18 5.512 3.273 -2.862 1.00 0.00 C ATOM 259 C GLY A 18 6.331 2.512 -1.816 1.00 0.00 C ATOM 260 O GLY A 18 6.372 2.903 -0.651 1.00 0.00 O ATOM 0 H GLY A 18 4.455 4.946 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.523 2.824 -2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.991 3.187 -3.837 1.00 0.00 H new ATOM 264 N ASP A 19 6.962 1.440 -2.271 1.00 0.00 N ATOM 265 CA ASP A 19 7.777 0.621 -1.390 1.00 0.00 C ATOM 266 C ASP A 19 9.114 0.322 -2.070 1.00 0.00 C ATOM 267 O ASP A 19 9.352 -0.764 -2.592 1.00 0.00 O ATOM 268 CB ASP A 19 7.092 -0.713 -1.087 1.00 0.00 C ATOM 269 CG ASP A 19 6.355 -0.773 0.252 1.00 0.00 C ATOM 270 OD1 ASP A 19 6.976 -0.224 1.241 1.00 0.00 O ATOM 271 OD2 ASP A 19 5.244 -1.316 0.347 1.00 0.00 O ATOM 0 H ASP A 19 6.925 1.119 -3.239 1.00 0.00 H new ATOM 0 HA ASP A 19 7.924 1.170 -0.460 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.382 -0.929 -1.885 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.843 -1.502 -1.107 1.00 0.00 H new ATOM 276 N PRO A 20 9.993 1.327 -2.052 1.00 0.00 N ATOM 277 CA PRO A 20 11.317 1.263 -2.633 1.00 0.00 C ATOM 278 C PRO A 20 12.197 0.343 -1.799 1.00 0.00 C ATOM 279 O PRO A 20 13.263 0.775 -1.364 1.00 0.00 O ATOM 280 CB PRO A 20 11.833 2.700 -2.591 1.00 0.00 C ATOM 281 CG PRO A 20 10.584 3.601 -2.260 1.00 0.00 C ATOM 282 CD PRO A 20 9.746 2.618 -1.446 1.00 0.00 C ATOM 0 HA PRO A 20 11.316 0.867 -3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.608 2.814 -1.833 1.00 0.00 H new ATOM 0 HB3 PRO A 20 12.276 2.983 -3.546 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.853 4.490 -1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.068 3.942 -3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 20 10.039 2.624 -0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.688 2.876 -1.483 1.00 0.00 H new ATOM 290 N ASP A 21 11.745 -0.886 -1.594 1.00 0.00 N ATOM 291 CA ASP A 21 12.508 -1.842 -0.810 1.00 0.00 C ATOM 292 C ASP A 21 12.750 -3.102 -1.645 1.00 0.00 C ATOM 293 O ASP A 21 12.431 -4.208 -1.212 1.00 0.00 O ATOM 294 CB ASP A 21 11.747 -2.251 0.453 1.00 0.00 C ATOM 295 CG ASP A 21 12.615 -2.829 1.572 1.00 0.00 C ATOM 296 OD1 ASP A 21 12.973 -4.016 1.554 1.00 0.00 O ATOM 297 OD2 ASP A 21 12.929 -1.995 2.505 1.00 0.00 O ATOM 0 H ASP A 21 10.860 -1.241 -1.957 1.00 0.00 H new ATOM 0 HA ASP A 21 13.449 -1.371 -0.527 1.00 0.00 H new ATOM 0 HB2 ASP A 21 11.217 -1.380 0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 21 10.992 -2.989 0.181 1.00 0.00 H new ATOM 302 N SER A 22 13.311 -2.891 -2.826 1.00 0.00 N ATOM 303 CA SER A 22 13.599 -3.996 -3.726 1.00 0.00 C ATOM 304 C SER A 22 12.358 -4.877 -3.886 1.00 0.00 C ATOM 305 O SER A 22 12.390 -6.064 -3.567 1.00 0.00 O ATOM 306 CB SER A 22 14.778 -4.827 -3.217 1.00 0.00 C ATOM 307 OG SER A 22 16.029 -4.199 -3.484 1.00 0.00 O ATOM 0 H SER A 22 13.574 -1.972 -3.181 1.00 0.00 H new ATOM 0 HA SER A 22 13.872 -3.584 -4.698 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.674 -4.985 -2.144 1.00 0.00 H new ATOM 0 HB3 SER A 22 14.758 -5.810 -3.687 1.00 0.00 H new ATOM 0 HG SER A 22 16.756 -4.760 -3.142 1.00 0.00 H new ATOM 313 N GLY A 23 11.294 -4.261 -4.380 1.00 0.00 N ATOM 314 CA GLY A 23 10.045 -4.975 -4.587 1.00 0.00 C ATOM 315 C GLY A 23 9.012 -4.083 -5.279 1.00 0.00 C ATOM 316 O GLY A 23 8.260 -4.547 -6.135 1.00 0.00 O ATOM 0 H GLY A 23 11.271 -3.276 -4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.226 -5.864 -5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.653 -5.315 -3.628 1.00 0.00 H new ATOM 320 N ILE A 24 9.009 -2.819 -4.882 1.00 0.00 N ATOM 321 CA ILE A 24 8.080 -1.858 -5.453 1.00 0.00 C ATOM 322 C ILE A 24 8.843 -0.591 -5.848 1.00 0.00 C ATOM 323 O ILE A 24 9.729 -0.144 -5.121 1.00 0.00 O ATOM 324 CB ILE A 24 6.917 -1.602 -4.494 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.399 -2.912 -3.897 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.805 -0.807 -5.181 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.785 -3.803 -4.978 1.00 0.00 C ATOM 0 H ILE A 24 9.635 -2.438 -4.172 1.00 0.00 H new ATOM 0 HA ILE A 24 7.630 -2.256 -6.362 1.00 0.00 H new ATOM 0 HB ILE A 24 7.284 -0.994 -3.667 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.216 -3.440 -3.406 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.654 -2.697 -3.131 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.990 -0.639 -4.477 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.198 0.152 -5.517 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.434 -1.368 -6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.425 -4.727 -4.526 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.952 -3.281 -5.450 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.540 -4.036 -5.729 1.00 0.00 H new ATOM 339 N LYS A 25 8.470 -0.048 -6.997 1.00 0.00 N ATOM 340 CA LYS A 25 9.107 1.158 -7.497 1.00 0.00 C ATOM 341 C LYS A 25 8.281 2.376 -7.081 1.00 0.00 C ATOM 342 O LYS A 25 7.064 2.314 -6.916 1.00 0.00 O ATOM 343 CB LYS A 25 9.337 1.057 -9.006 1.00 0.00 C ATOM 344 CG LYS A 25 10.780 0.652 -9.316 1.00 0.00 C ATOM 345 CD LYS A 25 11.229 1.212 -10.667 1.00 0.00 C ATOM 346 CE LYS A 25 12.230 2.354 -10.481 1.00 0.00 C ATOM 347 NZ LYS A 25 11.950 3.449 -11.438 1.00 0.00 N ATOM 0 H LYS A 25 7.734 -0.421 -7.597 1.00 0.00 H new ATOM 0 HA LYS A 25 10.096 1.277 -7.055 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.651 0.326 -9.434 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.116 2.015 -9.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.441 1.017 -8.530 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.863 -0.435 -9.323 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.683 0.419 -11.261 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.362 1.570 -11.223 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.174 2.732 -9.460 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.245 1.984 -10.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.638 4.216 -11.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.026 3.088 -12.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.989 3.813 -11.278 1.00 0.00 H new ATOM 358 N PRO A 26 8.979 3.502 -6.913 1.00 0.00 N ATOM 359 CA PRO A 26 8.401 4.770 -6.523 1.00 0.00 C ATOM 360 C PRO A 26 7.340 5.179 -7.534 1.00 0.00 C ATOM 361 O PRO A 26 7.669 5.346 -8.707 1.00 0.00 O ATOM 362 CB PRO A 26 9.571 5.752 -6.530 1.00 0.00 C ATOM 363 CG PRO A 26 10.656 5.084 -7.411 1.00 0.00 C ATOM 364 CD PRO A 26 10.410 3.610 -7.099 1.00 0.00 C ATOM 0 HA PRO A 26 7.915 4.733 -5.548 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.272 6.718 -6.938 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.940 5.933 -5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 26 10.526 5.310 -8.469 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.663 5.402 -7.139 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.752 2.971 -7.914 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.949 3.300 -6.204 1.00 0.00 H new ATOM 372 N GLY A 27 6.107 5.330 -7.072 1.00 0.00 N ATOM 373 CA GLY A 27 5.019 5.717 -7.954 1.00 0.00 C ATOM 374 C GLY A 27 4.254 4.490 -8.452 1.00 0.00 C ATOM 375 O GLY A 27 4.176 4.248 -9.656 1.00 0.00 O ATOM 0 H GLY A 27 5.838 5.191 -6.098 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.338 6.385 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.415 6.273 -8.804 1.00 0.00 H new ATOM 379 N THR A 28 3.708 3.747 -7.501 1.00 0.00 N ATOM 380 CA THR A 28 2.951 2.550 -7.828 1.00 0.00 C ATOM 381 C THR A 28 1.558 2.611 -7.197 1.00 0.00 C ATOM 382 O THR A 28 1.421 2.926 -6.016 1.00 0.00 O ATOM 383 CB THR A 28 3.768 1.337 -7.380 1.00 0.00 C ATOM 384 OG1 THR A 28 5.017 1.493 -8.049 1.00 0.00 O ATOM 385 CG2 THR A 28 3.213 0.021 -7.930 1.00 0.00 C ATOM 0 H THR A 28 3.775 3.950 -6.504 1.00 0.00 H new ATOM 0 HA THR A 28 2.784 2.469 -8.902 1.00 0.00 H new ATOM 0 HB THR A 28 3.788 1.296 -6.291 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.574 2.133 -7.558 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.830 -0.808 -7.582 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.190 -0.117 -7.581 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.224 0.049 -9.020 1.00 0.00 H new ATOM 393 N LYS A 29 0.560 2.305 -8.013 1.00 0.00 N ATOM 394 CA LYS A 29 -0.817 2.320 -7.550 1.00 0.00 C ATOM 395 C LYS A 29 -1.049 1.133 -6.614 1.00 0.00 C ATOM 396 O LYS A 29 -0.320 0.144 -6.668 1.00 0.00 O ATOM 397 CB LYS A 29 -1.781 2.366 -8.737 1.00 0.00 C ATOM 398 CG LYS A 29 -1.534 3.608 -9.597 1.00 0.00 C ATOM 399 CD LYS A 29 -2.007 3.382 -11.034 1.00 0.00 C ATOM 400 CE LYS A 29 -3.104 4.378 -11.413 1.00 0.00 C ATOM 401 NZ LYS A 29 -2.934 4.830 -12.812 1.00 0.00 N ATOM 0 H LYS A 29 0.678 2.045 -8.992 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.015 3.224 -6.974 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.659 1.469 -9.344 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.809 2.369 -8.375 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.058 4.462 -9.168 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.472 3.852 -9.594 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.165 3.485 -11.718 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.382 2.364 -11.141 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.083 3.914 -11.291 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.072 5.236 -10.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.687 5.506 -13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.008 5.292 -12.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.987 4.011 -13.450 1.00 0.00 H new ATOM 412 N PHE A 30 -2.069 1.269 -5.779 1.00 0.00 N ATOM 413 CA PHE A 30 -2.406 0.220 -4.833 1.00 0.00 C ATOM 414 C PHE A 30 -3.174 -0.912 -5.520 1.00 0.00 C ATOM 415 O PHE A 30 -3.602 -1.862 -4.866 1.00 0.00 O ATOM 416 CB PHE A 30 -3.301 0.851 -3.764 1.00 0.00 C ATOM 417 CG PHE A 30 -3.648 -0.089 -2.608 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.786 -0.231 -1.566 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.818 -0.781 -2.622 1.00 0.00 C ATOM 420 CE1 PHE A 30 -3.108 -1.104 -0.492 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.140 -1.653 -1.549 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.278 -1.796 -0.507 1.00 0.00 C ATOM 0 H PHE A 30 -2.673 2.090 -5.738 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.496 -0.201 -4.405 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.803 1.734 -3.364 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.225 1.190 -4.232 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.857 0.320 -1.555 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.503 -0.667 -3.450 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.424 -1.218 0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.070 -2.203 -1.560 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.523 -2.460 0.309 1.00 0.00 H new ATOM 432 N GLU A 31 -3.324 -0.772 -6.829 1.00 0.00 N ATOM 433 CA GLU A 31 -4.032 -1.771 -7.611 1.00 0.00 C ATOM 434 C GLU A 31 -3.051 -2.551 -8.489 1.00 0.00 C ATOM 435 O GLU A 31 -3.278 -3.722 -8.790 1.00 0.00 O ATOM 436 CB GLU A 31 -5.131 -1.126 -8.458 1.00 0.00 C ATOM 437 CG GLU A 31 -6.429 -1.932 -8.378 1.00 0.00 C ATOM 438 CD GLU A 31 -6.545 -2.902 -9.556 1.00 0.00 C ATOM 439 OE1 GLU A 31 -6.007 -2.629 -10.639 1.00 0.00 O ATOM 440 OE2 GLU A 31 -7.224 -3.972 -9.316 1.00 0.00 O ATOM 0 H GLU A 31 -2.968 0.018 -7.367 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.510 -2.470 -6.924 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.310 -0.107 -8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.804 -1.059 -9.495 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.459 -2.487 -7.441 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.283 -1.254 -8.375 1.00 0.00 H new ATOM 447 N ASP A 32 -1.982 -1.871 -8.875 1.00 0.00 N ATOM 448 CA ASP A 32 -0.966 -2.486 -9.712 1.00 0.00 C ATOM 449 C ASP A 32 -0.067 -3.372 -8.848 1.00 0.00 C ATOM 450 O ASP A 32 0.825 -4.046 -9.361 1.00 0.00 O ATOM 451 CB ASP A 32 -0.085 -1.426 -10.378 1.00 0.00 C ATOM 452 CG ASP A 32 -0.819 -0.485 -11.336 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.504 -1.071 -12.258 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.739 0.746 -11.207 1.00 0.00 O ATOM 0 H ASP A 32 -1.797 -0.900 -8.624 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.471 -3.070 -10.481 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.391 -0.829 -9.600 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.712 -1.929 -10.926 1.00 0.00 H new ATOM 459 N LEU A 33 -0.332 -3.342 -7.550 1.00 0.00 N ATOM 460 CA LEU A 33 0.442 -4.135 -6.609 1.00 0.00 C ATOM 461 C LEU A 33 0.562 -5.567 -7.134 1.00 0.00 C ATOM 462 O LEU A 33 -0.334 -6.102 -7.783 1.00 0.00 O ATOM 463 CB LEU A 33 -0.162 -4.042 -5.207 1.00 0.00 C ATOM 464 CG LEU A 33 0.082 -2.731 -4.457 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.805 -2.637 -3.214 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.564 -2.561 -4.118 1.00 0.00 C ATOM 0 H LEU A 33 -1.072 -2.781 -7.128 1.00 0.00 H new ATOM 0 HA LEU A 33 1.455 -3.742 -6.521 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.238 -4.198 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.236 -4.860 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.195 -1.906 -5.113 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.612 -1.696 -2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.853 -2.680 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.583 -3.468 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.710 -1.621 -3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.891 -3.389 -3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.149 -2.551 -5.038 1.00 0.00 H new ATOM 478 N PRO A 34 1.707 -6.184 -6.832 1.00 0.00 N ATOM 479 CA PRO A 34 2.032 -7.538 -7.224 1.00 0.00 C ATOM 480 C PRO A 34 0.762 -8.377 -7.263 1.00 0.00 C ATOM 481 O PRO A 34 0.323 -8.740 -8.353 1.00 0.00 O ATOM 482 CB PRO A 34 2.987 -8.040 -6.144 1.00 0.00 C ATOM 483 CG PRO A 34 3.781 -6.716 -5.841 1.00 0.00 C ATOM 484 CD PRO A 34 2.781 -5.585 -6.070 1.00 0.00 C ATOM 0 HA PRO A 34 2.482 -7.596 -8.215 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.462 -8.420 -5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.634 -8.841 -6.500 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.156 -6.708 -4.818 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.645 -6.616 -6.498 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.417 -5.182 -5.125 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.238 -4.758 -6.614 1.00 0.00 H new ATOM 492 N ASP A 35 0.206 -8.666 -6.095 1.00 0.00 N ATOM 493 CA ASP A 35 -1.008 -9.462 -6.021 1.00 0.00 C ATOM 494 C ASP A 35 -1.041 -10.209 -4.687 1.00 0.00 C ATOM 495 O ASP A 35 -2.047 -10.178 -3.979 1.00 0.00 O ATOM 496 CB ASP A 35 -1.055 -10.499 -7.145 1.00 0.00 C ATOM 497 CG ASP A 35 -1.885 -10.094 -8.365 1.00 0.00 C ATOM 498 OD1 ASP A 35 -2.825 -9.291 -8.259 1.00 0.00 O ATOM 499 OD2 ASP A 35 -1.529 -10.646 -9.475 1.00 0.00 O ATOM 0 H ASP A 35 0.574 -8.363 -5.193 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.860 -8.789 -6.115 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.036 -10.706 -7.471 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.457 -11.429 -6.744 1.00 0.00 H new ATOM 504 N ASP A 36 0.070 -10.863 -4.382 1.00 0.00 N ATOM 505 CA ASP A 36 0.180 -11.616 -3.145 1.00 0.00 C ATOM 506 C ASP A 36 0.775 -10.719 -2.058 1.00 0.00 C ATOM 507 O ASP A 36 1.355 -11.211 -1.091 1.00 0.00 O ATOM 508 CB ASP A 36 1.102 -12.825 -3.317 1.00 0.00 C ATOM 509 CG ASP A 36 0.513 -14.159 -2.852 1.00 0.00 C ATOM 510 OD1 ASP A 36 -0.548 -14.200 -2.211 1.00 0.00 O ATOM 511 OD2 ASP A 36 1.199 -15.201 -3.178 1.00 0.00 O ATOM 0 H ASP A 36 0.902 -10.887 -4.971 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.817 -11.959 -2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.371 -12.911 -4.370 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.025 -12.641 -2.766 1.00 0.00 H new ATOM 516 N TRP A 37 0.610 -9.419 -2.252 1.00 0.00 N ATOM 517 CA TRP A 37 1.123 -8.449 -1.300 1.00 0.00 C ATOM 518 C TRP A 37 0.152 -8.386 -0.119 1.00 0.00 C ATOM 519 O TRP A 37 -1.064 -8.408 -0.309 1.00 0.00 O ATOM 520 CB TRP A 37 1.343 -7.090 -1.967 1.00 0.00 C ATOM 521 CG TRP A 37 2.017 -6.055 -1.063 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.322 -5.764 -0.973 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.362 -5.180 -0.120 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.556 -4.770 -0.045 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.326 -4.404 0.490 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.001 -5.049 0.206 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.032 -3.442 1.464 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.276 -4.084 1.181 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.682 -3.295 1.805 1.00 0.00 C ATOM 0 H TRP A 37 0.128 -9.015 -3.055 1.00 0.00 H new ATOM 0 HA TRP A 37 2.102 -8.753 -0.929 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.953 -7.229 -2.860 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.381 -6.698 -2.296 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.094 -6.247 -1.554 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.464 -4.376 0.203 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.770 -5.646 -0.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.804 -2.846 1.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.307 -3.943 1.469 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.387 -2.571 2.550 1.00 0.00 H new ATOM 540 N ALA A 38 0.724 -8.308 1.073 1.00 0.00 N ATOM 541 CA ALA A 38 -0.076 -8.242 2.284 1.00 0.00 C ATOM 542 C ALA A 38 0.627 -7.346 3.306 1.00 0.00 C ATOM 543 O ALA A 38 1.845 -7.183 3.260 1.00 0.00 O ATOM 544 CB ALA A 38 -0.315 -9.656 2.816 1.00 0.00 C ATOM 0 H ALA A 38 1.732 -8.289 1.226 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.052 -7.803 2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.915 -9.606 3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.842 -10.243 2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.642 -10.128 3.039 1.00 0.00 H new ATOM 550 N CYS A 39 -0.171 -6.788 4.204 1.00 0.00 N ATOM 551 CA CYS A 39 0.359 -5.912 5.235 1.00 0.00 C ATOM 552 C CYS A 39 1.615 -6.563 5.819 1.00 0.00 C ATOM 553 O CYS A 39 1.556 -7.480 6.635 1.00 0.00 O ATOM 554 CB CYS A 39 -0.683 -5.614 6.315 1.00 0.00 C ATOM 555 SG CYS A 39 -0.124 -4.466 7.626 1.00 0.00 S ATOM 0 H CYS A 39 -1.181 -6.925 4.239 1.00 0.00 H new ATOM 0 HA CYS A 39 0.619 -4.948 4.798 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.569 -5.195 5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.984 -6.553 6.779 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.354 -3.241 7.257 1.00 0.00 H new ATOM 560 N PRO A 40 2.769 -6.060 5.375 1.00 0.00 N ATOM 561 CA PRO A 40 4.075 -6.522 5.793 1.00 0.00 C ATOM 562 C PRO A 40 4.300 -6.164 7.255 1.00 0.00 C ATOM 563 O PRO A 40 5.345 -6.516 7.799 1.00 0.00 O ATOM 564 CB PRO A 40 5.060 -5.782 4.890 1.00 0.00 C ATOM 565 CG PRO A 40 4.249 -5.159 3.774 1.00 0.00 C ATOM 566 CD PRO A 40 2.875 -4.982 4.415 1.00 0.00 C ATOM 0 HA PRO A 40 4.189 -7.603 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.598 -5.017 5.450 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.806 -6.468 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.670 -4.207 3.450 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.206 -5.804 2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.788 -4.010 4.901 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.081 -5.037 3.670 1.00 0.00 H new ATOM 574 N VAL A 41 3.334 -5.482 7.854 1.00 0.00 N ATOM 575 CA VAL A 41 3.450 -5.089 9.248 1.00 0.00 C ATOM 576 C VAL A 41 2.898 -6.206 10.136 1.00 0.00 C ATOM 577 O VAL A 41 3.639 -6.819 10.902 1.00 0.00 O ATOM 578 CB VAL A 41 2.753 -3.746 9.473 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.989 -3.237 10.896 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.206 -2.713 8.439 1.00 0.00 C ATOM 0 H VAL A 41 2.468 -5.192 7.399 1.00 0.00 H new ATOM 0 HA VAL A 41 4.496 -4.946 9.519 1.00 0.00 H new ATOM 0 HB VAL A 41 1.681 -3.900 9.346 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.483 -2.281 11.029 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.594 -3.959 11.611 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.058 -3.108 11.064 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.695 -1.767 8.622 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.283 -2.565 8.520 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.963 -3.069 7.438 1.00 0.00 H new ATOM 590 N CYS A 42 1.599 -6.435 10.004 1.00 0.00 N ATOM 591 CA CYS A 42 0.939 -7.467 10.785 1.00 0.00 C ATOM 592 C CYS A 42 0.682 -8.669 9.873 1.00 0.00 C ATOM 593 O CYS A 42 0.790 -9.815 10.306 1.00 0.00 O ATOM 594 CB CYS A 42 -0.351 -6.952 11.427 1.00 0.00 C ATOM 595 SG CYS A 42 -1.597 -6.318 10.246 1.00 0.00 S ATOM 0 H CYS A 42 0.987 -5.924 9.368 1.00 0.00 H new ATOM 0 HA CYS A 42 1.583 -7.770 11.611 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.799 -7.759 12.007 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.099 -6.157 12.129 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.002 -5.645 9.307 1.00 0.00 H new ATOM 600 N GLY A 43 0.346 -8.365 8.628 1.00 0.00 N ATOM 601 CA GLY A 43 0.073 -9.406 7.652 1.00 0.00 C ATOM 602 C GLY A 43 -1.237 -9.132 6.910 1.00 0.00 C ATOM 603 O GLY A 43 -1.399 -9.536 5.759 1.00 0.00 O ATOM 0 H GLY A 43 0.257 -7.413 8.273 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.894 -9.464 6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.016 -10.373 8.152 1.00 0.00 H new ATOM 607 N ALA A 44 -2.138 -8.446 7.598 1.00 0.00 N ATOM 608 CA ALA A 44 -3.428 -8.112 7.018 1.00 0.00 C ATOM 609 C ALA A 44 -3.332 -8.192 5.493 1.00 0.00 C ATOM 610 O ALA A 44 -2.452 -7.581 4.890 1.00 0.00 O ATOM 611 CB ALA A 44 -3.863 -6.728 7.504 1.00 0.00 C ATOM 0 H ALA A 44 -2.000 -8.112 8.552 1.00 0.00 H new ATOM 0 HA ALA A 44 -4.189 -8.823 7.338 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.831 -6.477 7.069 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.944 -6.733 8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.125 -5.986 7.199 1.00 0.00 H new ATOM 617 N SER A 45 -4.252 -8.950 4.914 1.00 0.00 N ATOM 618 CA SER A 45 -4.282 -9.117 3.471 1.00 0.00 C ATOM 619 C SER A 45 -4.349 -7.750 2.787 1.00 0.00 C ATOM 620 O SER A 45 -4.232 -6.717 3.444 1.00 0.00 O ATOM 621 CB SER A 45 -5.468 -9.984 3.042 1.00 0.00 C ATOM 622 OG SER A 45 -5.266 -10.567 1.757 1.00 0.00 O ATOM 0 H SER A 45 -4.981 -9.455 5.418 1.00 0.00 H new ATOM 0 HA SER A 45 -3.366 -9.624 3.166 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.625 -10.773 3.777 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.374 -9.378 3.027 1.00 0.00 H new ATOM 0 HG SER A 45 -6.044 -11.114 1.520 1.00 0.00 H new ATOM 628 N LYS A 46 -4.538 -7.789 1.476 1.00 0.00 N ATOM 629 CA LYS A 46 -4.622 -6.566 0.696 1.00 0.00 C ATOM 630 C LYS A 46 -6.087 -6.140 0.579 1.00 0.00 C ATOM 631 O LYS A 46 -6.498 -5.593 -0.443 1.00 0.00 O ATOM 632 CB LYS A 46 -3.923 -6.742 -0.654 1.00 0.00 C ATOM 633 CG LYS A 46 -3.815 -5.407 -1.394 1.00 0.00 C ATOM 634 CD LYS A 46 -3.961 -5.604 -2.904 1.00 0.00 C ATOM 635 CE LYS A 46 -2.662 -5.253 -3.631 1.00 0.00 C ATOM 636 NZ LYS A 46 -2.527 -6.053 -4.869 1.00 0.00 N ATOM 0 H LYS A 46 -4.635 -8.648 0.935 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.093 -5.756 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.927 -7.158 -0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.477 -7.456 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.587 -4.725 -1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.853 -4.943 -1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.232 -6.639 -3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.772 -4.980 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.651 -4.191 -3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.811 -5.439 -2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.574 -6.466 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.235 -6.815 -4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.678 -5.441 -5.696 1.00 0.00 H new ATOM 647 N ASP A 47 -6.834 -6.408 1.639 1.00 0.00 N ATOM 648 CA ASP A 47 -8.245 -6.060 1.668 1.00 0.00 C ATOM 649 C ASP A 47 -8.516 -5.146 2.865 1.00 0.00 C ATOM 650 O ASP A 47 -9.241 -4.160 2.747 1.00 0.00 O ATOM 651 CB ASP A 47 -9.117 -7.307 1.819 1.00 0.00 C ATOM 652 CG ASP A 47 -10.262 -7.421 0.811 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.412 -6.576 -0.084 1.00 0.00 O ATOM 654 OD2 ASP A 47 -11.032 -8.443 0.973 1.00 0.00 O ATOM 0 H ASP A 47 -6.489 -6.862 2.485 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.488 -5.561 0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.483 -8.189 1.727 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.536 -7.319 2.825 1.00 0.00 H new ATOM 659 N ALA A 48 -7.917 -5.507 3.991 1.00 0.00 N ATOM 660 CA ALA A 48 -8.085 -4.732 5.209 1.00 0.00 C ATOM 661 C ALA A 48 -8.018 -3.241 4.873 1.00 0.00 C ATOM 662 O ALA A 48 -9.005 -2.522 5.025 1.00 0.00 O ATOM 663 CB ALA A 48 -7.023 -5.147 6.229 1.00 0.00 C ATOM 0 H ALA A 48 -7.315 -6.325 4.085 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.060 -4.926 5.656 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.149 -4.566 7.142 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.131 -6.208 6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.031 -4.964 5.816 1.00 0.00 H new ATOM 669 N PHE A 49 -6.846 -2.820 4.422 1.00 0.00 N ATOM 670 CA PHE A 49 -6.638 -1.428 4.062 1.00 0.00 C ATOM 671 C PHE A 49 -7.901 -0.826 3.444 1.00 0.00 C ATOM 672 O PHE A 49 -8.679 -1.531 2.803 1.00 0.00 O ATOM 673 CB PHE A 49 -5.512 -1.396 3.026 1.00 0.00 C ATOM 674 CG PHE A 49 -4.134 -1.744 3.594 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.346 -0.765 4.113 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.698 -3.032 3.579 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.067 -1.088 4.640 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.420 -3.355 4.106 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.631 -2.376 4.625 1.00 0.00 C ATOM 0 H PHE A 49 -6.030 -3.419 4.298 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.389 -0.848 4.951 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.750 -2.095 2.224 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.470 -0.402 2.581 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.692 0.258 4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.324 -3.809 3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.441 -0.311 5.053 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.074 -4.378 4.095 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.658 -2.622 5.025 1.00 0.00 H new ATOM 689 N GLU A 50 -8.066 0.471 3.657 1.00 0.00 N ATOM 690 CA GLU A 50 -9.222 1.175 3.128 1.00 0.00 C ATOM 691 C GLU A 50 -8.855 2.623 2.797 1.00 0.00 C ATOM 692 O GLU A 50 -8.400 3.366 3.666 1.00 0.00 O ATOM 693 CB GLU A 50 -10.395 1.117 4.109 1.00 0.00 C ATOM 694 CG GLU A 50 -9.965 1.565 5.506 1.00 0.00 C ATOM 695 CD GLU A 50 -11.181 1.894 6.375 1.00 0.00 C ATOM 696 OE1 GLU A 50 -12.231 1.250 6.240 1.00 0.00 O ATOM 697 OE2 GLU A 50 -11.006 2.857 7.216 1.00 0.00 O ATOM 0 H GLU A 50 -7.419 1.053 4.189 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.535 0.681 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.204 1.754 3.752 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.786 0.101 4.154 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.377 0.778 5.979 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.321 2.441 5.429 1.00 0.00 H new ATOM 704 N LYS A 51 -9.068 2.981 1.540 1.00 0.00 N ATOM 705 CA LYS A 51 -8.765 4.327 1.083 1.00 0.00 C ATOM 706 C LYS A 51 -9.184 5.332 2.159 1.00 0.00 C ATOM 707 O LYS A 51 -10.356 5.695 2.250 1.00 0.00 O ATOM 708 CB LYS A 51 -9.404 4.586 -0.283 1.00 0.00 C ATOM 709 CG LYS A 51 -8.757 5.790 -0.971 1.00 0.00 C ATOM 710 CD LYS A 51 -9.779 6.906 -1.198 1.00 0.00 C ATOM 711 CE LYS A 51 -10.576 6.666 -2.482 1.00 0.00 C ATOM 712 NZ LYS A 51 -11.818 5.916 -2.189 1.00 0.00 N ATOM 0 H LYS A 51 -9.447 2.362 0.823 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.692 4.447 0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.297 3.702 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.473 4.763 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.935 6.164 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.331 5.482 -1.926 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.459 6.960 -0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.267 7.866 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.822 7.620 -2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.968 6.110 -3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.469 5.994 -2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.588 4.915 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.270 6.311 -1.340 1.00 0.00 H new ATOM 723 N GLN A 52 -8.204 5.752 2.945 1.00 0.00 N ATOM 724 CA GLN A 52 -8.457 6.707 4.010 1.00 0.00 C ATOM 725 C GLN A 52 -8.692 8.102 3.428 1.00 0.00 C ATOM 726 O GLN A 52 -9.788 8.407 2.960 1.00 0.00 O ATOM 727 CB GLN A 52 -7.306 6.721 5.018 1.00 0.00 C ATOM 728 CG GLN A 52 -6.077 7.425 4.438 1.00 0.00 C ATOM 729 CD GLN A 52 -5.814 8.749 5.158 1.00 0.00 C ATOM 730 OE1 GLN A 52 -5.934 8.863 6.367 1.00 0.00 O ATOM 731 NE2 GLN A 52 -5.448 9.740 4.350 1.00 0.00 N ATOM 732 OXT GLN A 52 -7.728 8.897 3.453 1.00 0.00 O ATOM 0 H GLN A 52 -7.233 5.449 2.866 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.358 6.399 4.540 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.623 7.227 5.930 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.047 5.699 5.294 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -5.205 6.777 4.530 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.227 7.609 3.374 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.367 9.576 3.346 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.248 10.664 4.734 1.00 0.00 H new TER 741 GLN A 52