USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 519 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -178:sc= -0.876! (180deg=-1.12!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0113 (180deg=-0.221) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot -85:sc= 0.204 USER MOD Single : A 12 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 14 CYS SG : rot -25:sc= -0.0115 USER MOD Single : A 16 MET CE :methyl -178:sc= 0 (180deg=-0.00478) USER MOD Single : A 19 THR OG1 : rot 99:sc= 1.27 USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0874 (180deg=-0.508) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -112:sc= 0.0172 (180deg=-0.00381) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 175:sc=-2.21e-05 (180deg=-0.0429) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0556 USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.0254 (180deg=-0.261) USER MOD Single : A 53 GLN : amide:sc= 0.9 K(o=0.9,f=-0.14) USER MOD Single : A 60 TYR OH : rot 130:sc= -0.254 USER MOD Single : A 61 LYS NZ :NH3+ -179:sc= 0.533 (180deg=0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.781 7.130 2.764 1.00 0.00 N ATOM 2 CA MET A 1 9.316 8.459 2.374 1.00 0.00 C ATOM 3 C MET A 1 8.516 8.412 1.070 1.00 0.00 C ATOM 4 O MET A 1 8.267 9.464 0.477 1.00 0.00 O ATOM 5 CB MET A 1 10.519 9.411 2.266 1.00 0.00 C ATOM 6 CG MET A 1 11.430 9.124 1.057 1.00 0.00 C ATOM 7 SD MET A 1 12.644 10.416 0.689 1.00 0.00 S ATOM 8 CE MET A 1 13.266 9.802 -0.895 1.00 0.00 C ATOM 0 H1 MET A 1 10.290 7.192 3.669 1.00 0.00 H new ATOM 0 H2 MET A 1 8.965 6.494 2.869 1.00 0.00 H new ATOM 0 H3 MET A 1 10.419 6.757 2.032 1.00 0.00 H new ATOM 0 HA MET A 1 8.639 8.835 3.141 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.155 10.436 2.200 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.110 9.341 3.179 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.960 8.188 1.235 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.804 8.973 0.177 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.030 10.481 -1.274 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.698 8.811 -0.757 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.446 9.744 -1.610 1.00 0.00 H new ATOM 18 N LEU A 2 8.187 7.223 0.548 1.00 0.00 N ATOM 19 CA LEU A 2 7.442 7.090 -0.695 1.00 0.00 C ATOM 20 C LEU A 2 5.962 7.009 -0.355 1.00 0.00 C ATOM 21 O LEU A 2 5.583 6.824 0.805 1.00 0.00 O ATOM 22 CB LEU A 2 7.909 5.839 -1.475 1.00 0.00 C ATOM 23 CG LEU A 2 8.803 6.112 -2.694 1.00 0.00 C ATOM 24 CD1 LEU A 2 8.087 6.916 -3.781 1.00 0.00 C ATOM 25 CD2 LEU A 2 10.105 6.817 -2.320 1.00 0.00 C ATOM 0 H LEU A 2 8.433 6.332 0.980 1.00 0.00 H new ATOM 0 HA LEU A 2 7.620 7.953 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.450 5.186 -0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.028 5.291 -1.809 1.00 0.00 H new ATOM 0 HG LEU A 2 9.043 5.127 -3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.765 7.080 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.212 6.364 -4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.773 7.878 -3.375 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.699 6.985 -3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.879 7.774 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.668 6.195 -1.624 1.00 0.00 H new ATOM 37 N LYS A 3 5.127 7.185 -1.374 1.00 0.00 N ATOM 38 CA LYS A 3 3.684 7.130 -1.238 1.00 0.00 C ATOM 39 C LYS A 3 3.158 6.303 -2.392 1.00 0.00 C ATOM 40 O LYS A 3 3.750 6.293 -3.476 1.00 0.00 O ATOM 41 CB LYS A 3 3.054 8.531 -1.211 1.00 0.00 C ATOM 42 CG LYS A 3 3.809 9.496 -0.290 1.00 0.00 C ATOM 43 CD LYS A 3 3.048 10.795 -0.040 1.00 0.00 C ATOM 44 CE LYS A 3 3.932 11.624 0.894 1.00 0.00 C ATOM 45 NZ LYS A 3 3.325 12.914 1.248 1.00 0.00 N ATOM 0 H LYS A 3 5.441 7.372 -2.326 1.00 0.00 H new ATOM 0 HA LYS A 3 3.415 6.672 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.037 8.938 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.018 8.454 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.002 9.004 0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.778 9.728 -0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.862 11.325 -0.974 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.077 10.598 0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.126 11.056 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.896 11.799 0.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.964 13.436 1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.163 13.470 0.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.418 12.750 1.729 1.00 0.00 H new ATOM 59 N LEU A 4 2.058 5.607 -2.153 1.00 0.00 N ATOM 60 CA LEU A 4 1.393 4.757 -3.115 1.00 0.00 C ATOM 61 C LEU A 4 -0.102 5.014 -2.984 1.00 0.00 C ATOM 62 O LEU A 4 -0.597 5.297 -1.892 1.00 0.00 O ATOM 63 CB LEU A 4 1.855 3.309 -2.869 1.00 0.00 C ATOM 64 CG LEU A 4 1.287 2.275 -3.855 1.00 0.00 C ATOM 65 CD1 LEU A 4 2.273 1.119 -4.037 1.00 0.00 C ATOM 66 CD2 LEU A 4 -0.018 1.682 -3.328 1.00 0.00 C ATOM 0 H LEU A 4 1.590 5.623 -1.247 1.00 0.00 H new ATOM 0 HA LEU A 4 1.646 4.967 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.943 3.277 -2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.572 3.019 -1.857 1.00 0.00 H new ATOM 0 HG LEU A 4 1.113 2.789 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.858 0.394 -4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.216 1.503 -4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.448 0.636 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.401 0.953 -4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.165 1.191 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.751 2.478 -3.193 1.00 0.00 H new ATOM 78 N LYS A 5 -0.821 4.946 -4.097 1.00 0.00 N ATOM 79 CA LYS A 5 -2.255 5.167 -4.174 1.00 0.00 C ATOM 80 C LYS A 5 -2.927 3.814 -4.200 1.00 0.00 C ATOM 81 O LYS A 5 -2.477 2.946 -4.953 1.00 0.00 O ATOM 82 CB LYS A 5 -2.618 5.973 -5.424 1.00 0.00 C ATOM 83 CG LYS A 5 -1.859 7.300 -5.418 1.00 0.00 C ATOM 84 CD LYS A 5 -2.171 8.172 -6.628 1.00 0.00 C ATOM 85 CE LYS A 5 -1.599 9.580 -6.418 1.00 0.00 C ATOM 86 NZ LYS A 5 -0.172 9.559 -6.040 1.00 0.00 N ATOM 0 H LYS A 5 -0.404 4.727 -5.002 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.592 5.743 -3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.369 5.405 -6.320 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.692 6.157 -5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.105 7.849 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.788 7.099 -5.389 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.745 7.727 -7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.249 8.227 -6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.721 10.159 -7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.170 10.089 -5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.228 10.514 -6.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.079 9.246 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.342 8.902 -6.661 1.00 0.00 H new ATOM 100 N VAL A 6 -3.960 3.658 -3.378 1.00 0.00 N ATOM 101 CA VAL A 6 -4.741 2.438 -3.230 1.00 0.00 C ATOM 102 C VAL A 6 -6.197 2.844 -3.432 1.00 0.00 C ATOM 103 O VAL A 6 -6.777 3.445 -2.531 1.00 0.00 O ATOM 104 CB VAL A 6 -4.497 1.812 -1.831 1.00 0.00 C ATOM 105 CG1 VAL A 6 -5.189 0.447 -1.710 1.00 0.00 C ATOM 106 CG2 VAL A 6 -3.006 1.635 -1.502 1.00 0.00 C ATOM 0 H VAL A 6 -4.288 4.410 -2.772 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.457 1.676 -3.956 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.922 2.517 -1.117 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.002 0.031 -0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.262 0.569 -1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.795 -0.229 -2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.902 1.193 -0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.545 0.980 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.512 2.606 -1.520 1.00 0.00 H new ATOM 116 N GLU A 7 -6.786 2.586 -4.599 1.00 0.00 N ATOM 117 CA GLU A 7 -8.183 2.949 -4.845 1.00 0.00 C ATOM 118 C GLU A 7 -9.048 1.727 -5.167 1.00 0.00 C ATOM 119 O GLU A 7 -8.546 0.634 -5.437 1.00 0.00 O ATOM 120 CB GLU A 7 -8.293 3.987 -5.968 1.00 0.00 C ATOM 121 CG GLU A 7 -8.106 5.455 -5.564 1.00 0.00 C ATOM 122 CD GLU A 7 -9.023 6.334 -6.424 1.00 0.00 C ATOM 123 OE1 GLU A 7 -9.012 6.187 -7.670 1.00 0.00 O ATOM 124 OE2 GLU A 7 -9.849 7.078 -5.834 1.00 0.00 O ATOM 0 H GLU A 7 -6.322 2.130 -5.385 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.561 3.388 -3.922 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.551 3.746 -6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.273 3.883 -6.433 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.341 5.587 -4.508 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.066 5.752 -5.699 1.00 0.00 H new ATOM 131 N GLY A 8 -10.362 1.960 -5.160 1.00 0.00 N ATOM 132 CA GLY A 8 -11.426 1.003 -5.430 1.00 0.00 C ATOM 133 C GLY A 8 -12.776 1.453 -4.852 1.00 0.00 C ATOM 134 O GLY A 8 -13.713 0.659 -4.814 1.00 0.00 O ATOM 0 H GLY A 8 -10.731 2.887 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.522 0.865 -6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.157 0.035 -5.007 1.00 0.00 H new ATOM 138 N MET A 9 -12.916 2.713 -4.420 1.00 0.00 N ATOM 139 CA MET A 9 -14.106 3.307 -3.822 1.00 0.00 C ATOM 140 C MET A 9 -14.398 2.632 -2.481 1.00 0.00 C ATOM 141 O MET A 9 -15.117 1.636 -2.401 1.00 0.00 O ATOM 142 CB MET A 9 -15.300 3.362 -4.795 1.00 0.00 C ATOM 143 CG MET A 9 -16.594 3.834 -4.116 1.00 0.00 C ATOM 144 SD MET A 9 -17.878 4.380 -5.274 1.00 0.00 S ATOM 145 CE MET A 9 -19.166 4.898 -4.104 1.00 0.00 C ATOM 0 H MET A 9 -12.149 3.382 -4.486 1.00 0.00 H new ATOM 0 HA MET A 9 -13.913 4.358 -3.609 1.00 0.00 H new ATOM 0 HB2 MET A 9 -15.061 4.033 -5.620 1.00 0.00 H new ATOM 0 HB3 MET A 9 -15.459 2.373 -5.225 1.00 0.00 H new ATOM 0 HG2 MET A 9 -16.990 3.021 -3.507 1.00 0.00 H new ATOM 0 HG3 MET A 9 -16.358 4.654 -3.438 1.00 0.00 H new ATOM 0 HE1 MET A 9 -20.032 5.264 -4.655 1.00 0.00 H new ATOM 0 HE2 MET A 9 -19.460 4.049 -3.487 1.00 0.00 H new ATOM 0 HE3 MET A 9 -18.780 5.693 -3.466 1.00 0.00 H new ATOM 155 N THR A 10 -13.825 3.215 -1.429 1.00 0.00 N ATOM 156 CA THR A 10 -13.951 2.797 -0.044 1.00 0.00 C ATOM 157 C THR A 10 -13.510 1.349 0.161 1.00 0.00 C ATOM 158 O THR A 10 -14.335 0.432 0.238 1.00 0.00 O ATOM 159 CB THR A 10 -15.365 3.123 0.466 1.00 0.00 C ATOM 160 OG1 THR A 10 -15.739 4.436 0.073 1.00 0.00 O ATOM 161 CG2 THR A 10 -15.426 3.043 1.993 1.00 0.00 C ATOM 0 H THR A 10 -13.229 4.036 -1.532 1.00 0.00 H new ATOM 0 HA THR A 10 -13.259 3.367 0.577 1.00 0.00 H new ATOM 0 HB THR A 10 -16.048 2.391 0.034 1.00 0.00 H new ATOM 0 HG1 THR A 10 -16.641 4.631 0.402 1.00 0.00 H new ATOM 0 HG21 THR A 10 -16.436 3.278 2.330 1.00 0.00 H new ATOM 0 HG22 THR A 10 -15.161 2.036 2.315 1.00 0.00 H new ATOM 0 HG23 THR A 10 -14.725 3.758 2.423 1.00 0.00 H new ATOM 169 N CYS A 11 -12.188 1.177 0.254 1.00 0.00 N ATOM 170 CA CYS A 11 -11.547 -0.107 0.468 1.00 0.00 C ATOM 171 C CYS A 11 -12.131 -0.743 1.732 1.00 0.00 C ATOM 172 O CYS A 11 -12.190 -0.103 2.787 1.00 0.00 O ATOM 173 CB CYS A 11 -10.033 0.078 0.618 1.00 0.00 C ATOM 174 SG CYS A 11 -9.310 0.880 -0.847 1.00 0.00 S ATOM 0 H CYS A 11 -11.526 1.949 0.180 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.728 -0.758 -0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.825 0.679 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.561 -0.892 0.773 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.056 -0.018 -1.752 1.00 0.00 H new ATOM 180 N ASN A 12 -12.592 -1.986 1.617 1.00 0.00 N ATOM 181 CA ASN A 12 -13.172 -2.759 2.707 1.00 0.00 C ATOM 182 C ASN A 12 -12.054 -3.152 3.680 1.00 0.00 C ATOM 183 O ASN A 12 -10.885 -2.826 3.469 1.00 0.00 O ATOM 184 CB ASN A 12 -13.895 -4.012 2.156 1.00 0.00 C ATOM 185 CG ASN A 12 -15.063 -3.707 1.224 1.00 0.00 C ATOM 186 OD1 ASN A 12 -15.272 -4.382 0.219 1.00 0.00 O ATOM 187 ND2 ASN A 12 -15.920 -2.761 1.550 1.00 0.00 N ATOM 0 H ASN A 12 -12.571 -2.497 0.734 1.00 0.00 H new ATOM 0 HA ASN A 12 -13.913 -2.158 3.234 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.172 -4.628 1.622 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.261 -4.604 2.995 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -16.744 -2.597 0.971 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.760 -2.192 2.382 1.00 0.00 H new ATOM 194 N HIS A 13 -12.387 -3.944 4.706 1.00 0.00 N ATOM 195 CA HIS A 13 -11.468 -4.437 5.737 1.00 0.00 C ATOM 196 C HIS A 13 -10.176 -5.043 5.163 1.00 0.00 C ATOM 197 O HIS A 13 -9.169 -5.124 5.870 1.00 0.00 O ATOM 198 CB HIS A 13 -12.188 -5.461 6.627 1.00 0.00 C ATOM 199 CG HIS A 13 -12.515 -6.753 5.914 1.00 0.00 C ATOM 200 ND1 HIS A 13 -11.690 -7.852 5.814 1.00 0.00 N ATOM 201 CD2 HIS A 13 -13.625 -6.999 5.153 1.00 0.00 C ATOM 202 CE1 HIS A 13 -12.269 -8.720 4.970 1.00 0.00 C ATOM 203 NE2 HIS A 13 -13.466 -8.258 4.564 1.00 0.00 N ATOM 0 H HIS A 13 -13.343 -4.272 4.846 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.164 -3.574 6.329 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.564 -5.681 7.493 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.111 -5.019 7.003 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -14.472 -6.340 5.029 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.835 -9.659 4.660 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.127 -8.732 3.948 1.00 0.00 H new ATOM 211 N CYS A 14 -10.189 -5.497 3.905 1.00 0.00 N ATOM 212 CA CYS A 14 -9.045 -6.066 3.210 1.00 0.00 C ATOM 213 C CYS A 14 -7.854 -5.093 3.261 1.00 0.00 C ATOM 214 O CYS A 14 -6.712 -5.548 3.303 1.00 0.00 O ATOM 215 CB CYS A 14 -9.475 -6.417 1.785 1.00 0.00 C ATOM 216 SG CYS A 14 -8.145 -7.270 0.913 1.00 0.00 S ATOM 0 H CYS A 14 -11.030 -5.474 3.328 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.706 -6.981 3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.363 -7.048 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.746 -5.509 1.247 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.001 -6.938 1.435 1.00 0.00 H new ATOM 222 N VAL A 15 -8.093 -3.773 3.348 1.00 0.00 N ATOM 223 CA VAL A 15 -7.032 -2.771 3.436 1.00 0.00 C ATOM 224 C VAL A 15 -6.073 -3.120 4.591 1.00 0.00 C ATOM 225 O VAL A 15 -4.862 -2.917 4.491 1.00 0.00 O ATOM 226 CB VAL A 15 -7.633 -1.353 3.534 1.00 0.00 C ATOM 227 CG1 VAL A 15 -8.319 -1.059 4.876 1.00 0.00 C ATOM 228 CG2 VAL A 15 -6.570 -0.275 3.286 1.00 0.00 C ATOM 0 H VAL A 15 -9.033 -3.376 3.359 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.435 -2.780 2.524 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.396 -1.323 2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.716 -0.044 4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.134 -1.766 5.030 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.595 -1.158 5.684 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.027 0.711 3.362 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.778 -0.367 4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.148 -0.403 2.289 1.00 0.00 H new ATOM 238 N MET A 16 -6.589 -3.661 5.704 1.00 0.00 N ATOM 239 CA MET A 16 -5.773 -4.043 6.847 1.00 0.00 C ATOM 240 C MET A 16 -4.864 -5.212 6.464 1.00 0.00 C ATOM 241 O MET A 16 -3.700 -5.213 6.855 1.00 0.00 O ATOM 242 CB MET A 16 -6.667 -4.416 8.042 1.00 0.00 C ATOM 243 CG MET A 16 -5.840 -4.773 9.286 1.00 0.00 C ATOM 244 SD MET A 16 -6.801 -5.364 10.703 1.00 0.00 S ATOM 245 CE MET A 16 -7.580 -3.816 11.230 1.00 0.00 C ATOM 0 H MET A 16 -7.585 -3.843 5.829 1.00 0.00 H new ATOM 0 HA MET A 16 -5.151 -3.198 7.141 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.330 -3.582 8.274 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.300 -5.261 7.772 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.115 -5.540 9.013 1.00 0.00 H new ATOM 0 HG3 MET A 16 -5.274 -3.893 9.592 1.00 0.00 H new ATOM 0 HE1 MET A 16 -8.183 -3.997 12.120 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.809 -3.080 11.457 1.00 0.00 H new ATOM 0 HE3 MET A 16 -8.218 -3.439 10.430 1.00 0.00 H new ATOM 255 N ALA A 17 -5.392 -6.211 5.747 1.00 0.00 N ATOM 256 CA ALA A 17 -4.643 -7.384 5.325 1.00 0.00 C ATOM 257 C ALA A 17 -3.482 -6.968 4.430 1.00 0.00 C ATOM 258 O ALA A 17 -2.338 -7.276 4.766 1.00 0.00 O ATOM 259 CB ALA A 17 -5.564 -8.374 4.604 1.00 0.00 C ATOM 0 H ALA A 17 -6.366 -6.220 5.443 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.237 -7.881 6.206 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.989 -9.247 4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.362 -8.686 5.278 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.997 -7.895 3.726 1.00 0.00 H new ATOM 265 N VAL A 18 -3.743 -6.192 3.374 1.00 0.00 N ATOM 266 CA VAL A 18 -2.685 -5.747 2.470 1.00 0.00 C ATOM 267 C VAL A 18 -1.656 -4.922 3.255 1.00 0.00 C ATOM 268 O VAL A 18 -0.455 -5.131 3.096 1.00 0.00 O ATOM 269 CB VAL A 18 -3.280 -5.067 1.216 1.00 0.00 C ATOM 270 CG1 VAL A 18 -4.079 -3.799 1.511 1.00 0.00 C ATOM 271 CG2 VAL A 18 -2.216 -4.743 0.169 1.00 0.00 C ATOM 0 H VAL A 18 -4.676 -5.861 3.127 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.132 -6.596 2.068 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.971 -5.812 0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.461 -3.385 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.913 -4.040 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.433 -3.067 1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.686 -4.267 -0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.476 -4.067 0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.726 -5.663 -0.148 1.00 0.00 H new ATOM 281 N THR A 19 -2.086 -4.039 4.165 1.00 0.00 N ATOM 282 CA THR A 19 -1.165 -3.232 4.966 1.00 0.00 C ATOM 283 C THR A 19 -0.266 -4.145 5.817 1.00 0.00 C ATOM 284 O THR A 19 0.955 -3.975 5.846 1.00 0.00 O ATOM 285 CB THR A 19 -1.955 -2.255 5.860 1.00 0.00 C ATOM 286 OG1 THR A 19 -2.803 -1.428 5.097 1.00 0.00 O ATOM 287 CG2 THR A 19 -1.047 -1.316 6.657 1.00 0.00 C ATOM 0 H THR A 19 -3.072 -3.867 4.363 1.00 0.00 H new ATOM 0 HA THR A 19 -0.530 -2.649 4.299 1.00 0.00 H new ATOM 0 HB THR A 19 -2.523 -2.894 6.537 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.714 -1.788 5.116 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.658 -0.651 7.268 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.393 -1.903 7.302 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.443 -0.724 5.970 1.00 0.00 H new ATOM 295 N LYS A 20 -0.858 -5.115 6.522 1.00 0.00 N ATOM 296 CA LYS A 20 -0.122 -6.035 7.381 1.00 0.00 C ATOM 297 C LYS A 20 0.834 -6.912 6.579 1.00 0.00 C ATOM 298 O LYS A 20 1.942 -7.170 7.048 1.00 0.00 O ATOM 299 CB LYS A 20 -1.112 -6.842 8.238 1.00 0.00 C ATOM 300 CG LYS A 20 -0.494 -7.182 9.598 1.00 0.00 C ATOM 301 CD LYS A 20 -1.545 -7.676 10.604 1.00 0.00 C ATOM 302 CE LYS A 20 -0.992 -7.720 12.036 1.00 0.00 C ATOM 303 NZ LYS A 20 -0.577 -6.381 12.506 1.00 0.00 N ATOM 0 H LYS A 20 -1.864 -5.281 6.510 1.00 0.00 H new ATOM 0 HA LYS A 20 0.513 -5.465 8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.028 -6.269 8.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.388 -7.759 7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.270 -7.948 9.467 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.005 -6.300 10.000 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.415 -7.020 10.571 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.884 -8.671 10.315 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.752 -8.121 12.707 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.140 -8.399 12.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.550 -6.371 13.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.368 -6.160 12.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.257 -5.669 12.170 1.00 0.00 H new ATOM 317 N ALA A 21 0.434 -7.341 5.381 1.00 0.00 N ATOM 318 CA ALA A 21 1.239 -8.166 4.494 1.00 0.00 C ATOM 319 C ALA A 21 2.424 -7.358 3.980 1.00 0.00 C ATOM 320 O ALA A 21 3.563 -7.817 4.040 1.00 0.00 O ATOM 321 CB ALA A 21 0.390 -8.648 3.325 1.00 0.00 C ATOM 0 H ALA A 21 -0.483 -7.116 4.996 1.00 0.00 H new ATOM 0 HA ALA A 21 1.608 -9.032 5.043 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.998 -9.265 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.448 -9.235 3.701 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.011 -7.789 2.772 1.00 0.00 H new ATOM 327 N LEU A 22 2.173 -6.132 3.513 1.00 0.00 N ATOM 328 CA LEU A 22 3.204 -5.236 3.008 1.00 0.00 C ATOM 329 C LEU A 22 4.247 -5.009 4.096 1.00 0.00 C ATOM 330 O LEU A 22 5.436 -4.968 3.802 1.00 0.00 O ATOM 331 CB LEU A 22 2.590 -3.890 2.601 1.00 0.00 C ATOM 332 CG LEU A 22 1.909 -3.880 1.228 1.00 0.00 C ATOM 333 CD1 LEU A 22 0.979 -2.669 1.161 1.00 0.00 C ATOM 334 CD2 LEU A 22 2.941 -3.777 0.099 1.00 0.00 C ATOM 0 H LEU A 22 1.235 -5.734 3.477 1.00 0.00 H new ATOM 0 HA LEU A 22 3.670 -5.688 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.859 -3.598 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.374 -3.133 2.607 1.00 0.00 H new ATOM 0 HG LEU A 22 1.354 -4.810 1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.484 -2.644 0.190 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.229 -2.742 1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.560 -1.756 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.429 -3.772 -0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.512 -2.855 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.617 -4.630 0.145 1.00 0.00 H new ATOM 346 N LYS A 23 3.844 -4.906 5.369 1.00 0.00 N ATOM 347 CA LYS A 23 4.809 -4.693 6.442 1.00 0.00 C ATOM 348 C LYS A 23 5.709 -5.912 6.687 1.00 0.00 C ATOM 349 O LYS A 23 6.702 -5.773 7.400 1.00 0.00 O ATOM 350 CB LYS A 23 4.098 -4.213 7.724 1.00 0.00 C ATOM 351 CG LYS A 23 5.011 -3.203 8.433 1.00 0.00 C ATOM 352 CD LYS A 23 4.417 -2.496 9.651 1.00 0.00 C ATOM 353 CE LYS A 23 4.437 -3.433 10.855 1.00 0.00 C ATOM 354 NZ LYS A 23 4.318 -2.703 12.130 1.00 0.00 N ATOM 0 H LYS A 23 2.872 -4.966 5.673 1.00 0.00 H new ATOM 0 HA LYS A 23 5.485 -3.900 6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.141 -3.752 7.478 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.886 -5.058 8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.917 -3.721 8.746 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.311 -2.445 7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.986 -1.593 9.872 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.394 -2.184 9.439 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.619 -4.149 10.770 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.364 -4.007 10.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.336 -3.379 12.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.112 -2.038 12.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.422 -2.176 12.146 1.00 0.00 H new ATOM 368 N LYS A 24 5.408 -7.098 6.148 1.00 0.00 N ATOM 369 CA LYS A 24 6.244 -8.286 6.344 1.00 0.00 C ATOM 370 C LYS A 24 7.544 -8.215 5.539 1.00 0.00 C ATOM 371 O LYS A 24 8.494 -8.907 5.897 1.00 0.00 O ATOM 372 CB LYS A 24 5.512 -9.565 5.883 1.00 0.00 C ATOM 373 CG LYS A 24 4.182 -9.909 6.570 1.00 0.00 C ATOM 374 CD LYS A 24 4.381 -10.407 8.005 1.00 0.00 C ATOM 375 CE LYS A 24 3.085 -10.912 8.646 1.00 0.00 C ATOM 376 NZ LYS A 24 2.099 -9.831 8.845 1.00 0.00 N ATOM 0 H LYS A 24 4.585 -7.261 5.568 1.00 0.00 H new ATOM 0 HA LYS A 24 6.461 -8.318 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.325 -9.478 4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.189 -10.408 6.021 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.542 -9.027 6.579 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.664 -10.673 5.991 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.118 -11.210 8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.789 -9.599 8.611 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.649 -11.687 8.016 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.313 -11.374 9.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.977 -9.656 9.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.437 -8.963 8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.188 -10.112 8.430 1.00 0.00 H new ATOM 390 N VAL A 25 7.618 -7.401 4.482 1.00 0.00 N ATOM 391 CA VAL A 25 8.797 -7.304 3.622 1.00 0.00 C ATOM 392 C VAL A 25 10.113 -7.045 4.386 1.00 0.00 C ATOM 393 O VAL A 25 10.124 -6.264 5.341 1.00 0.00 O ATOM 394 CB VAL A 25 8.559 -6.292 2.484 1.00 0.00 C ATOM 395 CG1 VAL A 25 7.292 -6.626 1.675 1.00 0.00 C ATOM 396 CG2 VAL A 25 8.539 -4.840 2.978 1.00 0.00 C ATOM 0 H VAL A 25 6.855 -6.787 4.198 1.00 0.00 H new ATOM 0 HA VAL A 25 8.937 -8.288 3.175 1.00 0.00 H new ATOM 0 HB VAL A 25 9.413 -6.384 1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.161 -5.889 0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.393 -7.618 1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.424 -6.608 2.334 1.00 0.00 H new ATOM 0 HG21 VAL A 25 8.368 -4.171 2.135 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.739 -4.715 3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 25 9.495 -4.601 3.443 1.00 0.00 H new ATOM 406 N PRO A 26 11.235 -7.658 3.958 1.00 0.00 N ATOM 407 CA PRO A 26 12.538 -7.507 4.585 1.00 0.00 C ATOM 408 C PRO A 26 13.163 -6.153 4.235 1.00 0.00 C ATOM 409 O PRO A 26 13.800 -6.008 3.188 1.00 0.00 O ATOM 410 CB PRO A 26 13.381 -8.680 4.062 1.00 0.00 C ATOM 411 CG PRO A 26 12.806 -8.942 2.671 1.00 0.00 C ATOM 412 CD PRO A 26 11.330 -8.593 2.845 1.00 0.00 C ATOM 0 HA PRO A 26 12.472 -7.525 5.673 1.00 0.00 H new ATOM 0 HB2 PRO A 26 14.440 -8.424 4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 26 13.292 -9.556 4.704 1.00 0.00 H new ATOM 0 HG2 PRO A 26 13.282 -8.320 1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 26 12.943 -9.979 2.365 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.930 -8.148 1.934 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.744 -9.490 3.045 1.00 0.00 H new ATOM 420 N GLY A 27 12.976 -5.140 5.080 1.00 0.00 N ATOM 421 CA GLY A 27 13.547 -3.822 4.851 1.00 0.00 C ATOM 422 C GLY A 27 12.605 -2.702 5.243 1.00 0.00 C ATOM 423 O GLY A 27 12.803 -2.091 6.289 1.00 0.00 O ATOM 0 H GLY A 27 12.427 -5.213 5.937 1.00 0.00 H new ATOM 0 HA2 GLY A 27 14.473 -3.728 5.418 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.807 -3.721 3.797 1.00 0.00 H new ATOM 427 N VAL A 28 11.565 -2.465 4.435 1.00 0.00 N ATOM 428 CA VAL A 28 10.603 -1.390 4.674 1.00 0.00 C ATOM 429 C VAL A 28 9.996 -1.488 6.072 1.00 0.00 C ATOM 430 O VAL A 28 10.173 -0.587 6.890 1.00 0.00 O ATOM 431 CB VAL A 28 9.502 -1.429 3.576 1.00 0.00 C ATOM 432 CG1 VAL A 28 8.572 -0.210 3.562 1.00 0.00 C ATOM 433 CG2 VAL A 28 10.044 -1.613 2.148 1.00 0.00 C ATOM 0 H VAL A 28 11.369 -3.014 3.598 1.00 0.00 H new ATOM 0 HA VAL A 28 11.122 -0.433 4.621 1.00 0.00 H new ATOM 0 HB VAL A 28 8.931 -2.311 3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.837 -0.323 2.765 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.059 -0.132 4.521 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.158 0.693 3.390 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.213 -1.630 1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.711 -0.787 1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.592 -2.553 2.085 1.00 0.00 H new ATOM 443 N GLU A 29 9.343 -2.610 6.387 1.00 0.00 N ATOM 444 CA GLU A 29 8.696 -2.881 7.671 1.00 0.00 C ATOM 445 C GLU A 29 7.876 -1.708 8.258 1.00 0.00 C ATOM 446 O GLU A 29 7.557 -1.722 9.450 1.00 0.00 O ATOM 447 CB GLU A 29 9.742 -3.372 8.671 1.00 0.00 C ATOM 448 CG GLU A 29 10.591 -4.543 8.170 1.00 0.00 C ATOM 449 CD GLU A 29 11.520 -5.004 9.281 1.00 0.00 C ATOM 450 OE1 GLU A 29 12.445 -4.246 9.646 1.00 0.00 O ATOM 451 OE2 GLU A 29 11.281 -6.112 9.818 1.00 0.00 O ATOM 0 H GLU A 29 9.248 -3.383 5.729 1.00 0.00 H new ATOM 0 HA GLU A 29 7.954 -3.655 7.477 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.402 -2.543 8.925 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.237 -3.671 9.590 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.948 -5.364 7.855 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.171 -4.240 7.298 1.00 0.00 H new ATOM 458 N LYS A 30 7.471 -0.728 7.443 1.00 0.00 N ATOM 459 CA LYS A 30 6.718 0.453 7.831 1.00 0.00 C ATOM 460 C LYS A 30 5.864 0.912 6.661 1.00 0.00 C ATOM 461 O LYS A 30 6.365 1.432 5.660 1.00 0.00 O ATOM 462 CB LYS A 30 7.693 1.567 8.238 1.00 0.00 C ATOM 463 CG LYS A 30 7.857 1.694 9.756 1.00 0.00 C ATOM 464 CD LYS A 30 6.606 2.252 10.460 1.00 0.00 C ATOM 465 CE LYS A 30 6.999 3.238 11.563 1.00 0.00 C ATOM 466 NZ LYS A 30 7.609 2.543 12.709 1.00 0.00 N ATOM 0 H LYS A 30 7.674 -0.745 6.444 1.00 0.00 H new ATOM 0 HA LYS A 30 6.071 0.218 8.676 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.667 1.373 7.788 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.340 2.516 7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.093 0.715 10.172 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.706 2.344 9.970 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.965 2.750 9.732 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.027 1.433 10.887 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.700 3.972 11.165 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.117 3.786 11.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.865 3.237 13.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.930 1.860 13.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.464 2.040 12.395 1.00 0.00 H new ATOM 480 N VAL A 31 4.568 0.666 6.782 1.00 0.00 N ATOM 481 CA VAL A 31 3.566 1.021 5.801 1.00 0.00 C ATOM 482 C VAL A 31 2.290 1.348 6.564 1.00 0.00 C ATOM 483 O VAL A 31 1.971 0.659 7.541 1.00 0.00 O ATOM 484 CB VAL A 31 3.394 -0.116 4.776 1.00 0.00 C ATOM 485 CG1 VAL A 31 3.145 -1.481 5.429 1.00 0.00 C ATOM 486 CG2 VAL A 31 2.273 0.180 3.770 1.00 0.00 C ATOM 0 H VAL A 31 4.176 0.196 7.598 1.00 0.00 H new ATOM 0 HA VAL A 31 3.858 1.894 5.217 1.00 0.00 H new ATOM 0 HB VAL A 31 4.345 -0.166 4.245 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.032 -2.240 4.655 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.990 -1.738 6.068 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.236 -1.437 6.029 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.187 -0.648 3.067 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.330 0.303 4.302 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.505 1.096 3.226 1.00 0.00 H new ATOM 496 N GLU A 32 1.575 2.391 6.154 1.00 0.00 N ATOM 497 CA GLU A 32 0.325 2.809 6.772 1.00 0.00 C ATOM 498 C GLU A 32 -0.587 3.248 5.634 1.00 0.00 C ATOM 499 O GLU A 32 -0.250 4.182 4.904 1.00 0.00 O ATOM 500 CB GLU A 32 0.567 3.940 7.787 1.00 0.00 C ATOM 501 CG GLU A 32 1.430 3.469 8.967 1.00 0.00 C ATOM 502 CD GLU A 32 1.521 4.488 10.096 1.00 0.00 C ATOM 503 OE1 GLU A 32 1.694 5.704 9.842 1.00 0.00 O ATOM 504 OE2 GLU A 32 1.397 4.077 11.273 1.00 0.00 O ATOM 0 H GLU A 32 1.855 2.979 5.369 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.135 1.998 7.336 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.057 4.777 7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.390 4.306 8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.019 2.539 9.360 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.434 3.247 8.607 1.00 0.00 H new ATOM 511 N VAL A 33 -1.724 2.574 5.465 1.00 0.00 N ATOM 512 CA VAL A 33 -2.702 2.862 4.421 1.00 0.00 C ATOM 513 C VAL A 33 -3.938 3.430 5.104 1.00 0.00 C ATOM 514 O VAL A 33 -4.269 3.017 6.226 1.00 0.00 O ATOM 515 CB VAL A 33 -3.014 1.589 3.599 1.00 0.00 C ATOM 516 CG1 VAL A 33 -3.832 1.928 2.346 1.00 0.00 C ATOM 517 CG2 VAL A 33 -1.737 0.841 3.174 1.00 0.00 C ATOM 0 H VAL A 33 -1.995 1.795 6.065 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.315 3.591 3.708 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.594 0.939 4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.037 1.015 1.787 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.773 2.392 2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.268 2.618 1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.008 -0.045 2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.119 1.496 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.179 0.542 4.061 1.00 0.00 H new ATOM 527 N SER A 34 -4.596 4.402 4.476 1.00 0.00 N ATOM 528 CA SER A 34 -5.793 5.005 5.032 1.00 0.00 C ATOM 529 C SER A 34 -7.026 4.248 4.543 1.00 0.00 C ATOM 530 O SER A 34 -7.048 3.719 3.429 1.00 0.00 O ATOM 531 CB SER A 34 -5.867 6.476 4.635 1.00 0.00 C ATOM 532 OG SER A 34 -6.718 7.127 5.550 1.00 0.00 O ATOM 0 H SER A 34 -4.313 4.787 3.575 1.00 0.00 H new ATOM 0 HA SER A 34 -5.758 4.945 6.120 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.874 6.926 4.650 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.248 6.579 3.619 1.00 0.00 H new ATOM 0 HG SER A 34 -6.782 8.077 5.318 1.00 0.00 H new ATOM 538 N LEU A 35 -8.042 4.172 5.402 1.00 0.00 N ATOM 539 CA LEU A 35 -9.295 3.506 5.090 1.00 0.00 C ATOM 540 C LEU A 35 -10.126 4.328 4.098 1.00 0.00 C ATOM 541 O LEU A 35 -10.562 3.801 3.076 1.00 0.00 O ATOM 542 CB LEU A 35 -10.043 3.277 6.410 1.00 0.00 C ATOM 543 CG LEU A 35 -11.340 2.466 6.267 1.00 0.00 C ATOM 544 CD1 LEU A 35 -11.079 1.038 5.779 1.00 0.00 C ATOM 545 CD2 LEU A 35 -12.003 2.387 7.641 1.00 0.00 C ATOM 0 H LEU A 35 -8.013 4.575 6.339 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.106 2.548 4.605 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.380 2.762 7.105 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.280 4.244 6.853 1.00 0.00 H new ATOM 0 HG LEU A 35 -11.973 2.963 5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.025 0.504 5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -10.591 1.070 4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -10.435 0.522 6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -12.928 1.815 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.329 1.896 8.343 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -12.226 3.393 7.996 1.00 0.00 H new ATOM 557 N GLU A 36 -10.310 5.628 4.363 1.00 0.00 N ATOM 558 CA GLU A 36 -11.095 6.511 3.497 1.00 0.00 C ATOM 559 C GLU A 36 -10.285 7.012 2.300 1.00 0.00 C ATOM 560 O GLU A 36 -10.711 6.840 1.156 1.00 0.00 O ATOM 561 CB GLU A 36 -11.701 7.658 4.317 1.00 0.00 C ATOM 562 CG GLU A 36 -12.377 8.701 3.415 1.00 0.00 C ATOM 563 CD GLU A 36 -13.257 9.653 4.209 1.00 0.00 C ATOM 564 OE1 GLU A 36 -14.336 9.216 4.677 1.00 0.00 O ATOM 565 OE2 GLU A 36 -12.883 10.842 4.362 1.00 0.00 O ATOM 0 H GLU A 36 -9.919 6.094 5.182 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.917 5.932 3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -12.430 7.257 5.021 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -10.919 8.137 4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.614 9.270 2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -12.979 8.193 2.661 1.00 0.00 H new ATOM 572 N LYS A 37 -9.152 7.686 2.535 1.00 0.00 N ATOM 573 CA LYS A 37 -8.309 8.182 1.445 1.00 0.00 C ATOM 574 C LYS A 37 -7.603 6.995 0.812 1.00 0.00 C ATOM 575 O LYS A 37 -7.312 6.018 1.499 1.00 0.00 O ATOM 576 CB LYS A 37 -7.225 9.141 1.967 1.00 0.00 C ATOM 577 CG LYS A 37 -7.751 10.517 2.376 1.00 0.00 C ATOM 578 CD LYS A 37 -8.035 11.437 1.184 1.00 0.00 C ATOM 579 CE LYS A 37 -8.692 12.737 1.654 1.00 0.00 C ATOM 580 NZ LYS A 37 -7.821 13.544 2.536 1.00 0.00 N ATOM 0 H LYS A 37 -8.800 7.899 3.469 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.942 8.712 0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.733 8.683 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.466 9.269 1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.666 10.391 2.955 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.023 10.996 3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.106 11.661 0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.687 10.930 0.473 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.968 13.332 0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.615 12.500 2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.287 14.448 2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.646 13.025 3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.916 13.727 2.057 1.00 0.00 H new ATOM 594 N GLY A 38 -7.260 7.090 -0.466 1.00 0.00 N ATOM 595 CA GLY A 38 -6.559 6.024 -1.157 1.00 0.00 C ATOM 596 C GLY A 38 -5.067 6.325 -1.111 1.00 0.00 C ATOM 597 O GLY A 38 -4.443 6.399 -2.166 1.00 0.00 O ATOM 0 H GLY A 38 -7.460 7.904 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -6.767 5.064 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -6.900 5.952 -2.190 1.00 0.00 H new ATOM 601 N GLU A 39 -4.497 6.564 0.076 1.00 0.00 N ATOM 602 CA GLU A 39 -3.082 6.889 0.272 1.00 0.00 C ATOM 603 C GLU A 39 -2.426 5.903 1.236 1.00 0.00 C ATOM 604 O GLU A 39 -2.953 5.632 2.324 1.00 0.00 O ATOM 605 CB GLU A 39 -2.945 8.317 0.845 1.00 0.00 C ATOM 606 CG GLU A 39 -2.911 9.415 -0.228 1.00 0.00 C ATOM 607 CD GLU A 39 -1.713 9.277 -1.181 1.00 0.00 C ATOM 608 OE1 GLU A 39 -0.606 8.898 -0.744 1.00 0.00 O ATOM 609 OE2 GLU A 39 -1.886 9.518 -2.401 1.00 0.00 O ATOM 0 H GLU A 39 -5.023 6.536 0.950 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.583 6.826 -0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.778 8.509 1.521 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.033 8.374 1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.835 9.382 -0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.873 10.390 0.257 1.00 0.00 H new ATOM 616 N ALA A 40 -1.246 5.425 0.847 1.00 0.00 N ATOM 617 CA ALA A 40 -0.385 4.489 1.540 1.00 0.00 C ATOM 618 C ALA A 40 1.003 5.106 1.674 1.00 0.00 C ATOM 619 O ALA A 40 1.656 5.383 0.668 1.00 0.00 O ATOM 620 CB ALA A 40 -0.304 3.182 0.746 1.00 0.00 C ATOM 0 H ALA A 40 -0.838 5.713 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.787 4.274 2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.344 2.478 1.268 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.301 2.753 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.103 3.383 -0.245 1.00 0.00 H new ATOM 626 N LEU A 41 1.439 5.378 2.901 1.00 0.00 N ATOM 627 CA LEU A 41 2.755 5.942 3.186 1.00 0.00 C ATOM 628 C LEU A 41 3.668 4.740 3.400 1.00 0.00 C ATOM 629 O LEU A 41 3.279 3.814 4.120 1.00 0.00 O ATOM 630 CB LEU A 41 2.741 6.820 4.453 1.00 0.00 C ATOM 631 CG LEU A 41 2.046 8.193 4.347 1.00 0.00 C ATOM 632 CD1 LEU A 41 2.622 9.068 3.230 1.00 0.00 C ATOM 633 CD2 LEU A 41 0.526 8.085 4.161 1.00 0.00 C ATOM 0 H LEU A 41 0.880 5.210 3.737 1.00 0.00 H new ATOM 0 HA LEU A 41 3.086 6.585 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.257 6.256 5.250 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.773 6.986 4.761 1.00 0.00 H new ATOM 0 HG LEU A 41 2.247 8.670 5.306 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.093 10.021 3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.681 9.246 3.417 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.503 8.561 2.272 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.096 9.084 4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.310 7.534 3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.092 7.560 5.012 1.00 0.00 H new ATOM 645 N VAL A 42 4.866 4.749 2.816 1.00 0.00 N ATOM 646 CA VAL A 42 5.838 3.666 2.917 1.00 0.00 C ATOM 647 C VAL A 42 7.223 4.237 3.233 1.00 0.00 C ATOM 648 O VAL A 42 7.676 5.220 2.626 1.00 0.00 O ATOM 649 CB VAL A 42 5.829 2.805 1.630 1.00 0.00 C ATOM 650 CG1 VAL A 42 4.604 1.884 1.577 1.00 0.00 C ATOM 651 CG2 VAL A 42 5.853 3.636 0.342 1.00 0.00 C ATOM 0 H VAL A 42 5.193 5.529 2.246 1.00 0.00 H new ATOM 0 HA VAL A 42 5.563 3.004 3.738 1.00 0.00 H new ATOM 0 HB VAL A 42 6.746 2.218 1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.631 1.295 0.660 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.614 1.216 2.438 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.695 2.486 1.595 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.845 2.970 -0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.976 4.282 0.310 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.755 4.247 0.320 1.00 0.00 H new ATOM 661 N GLU A 43 7.912 3.622 4.196 1.00 0.00 N ATOM 662 CA GLU A 43 9.243 4.046 4.605 1.00 0.00 C ATOM 663 C GLU A 43 10.160 2.841 4.444 1.00 0.00 C ATOM 664 O GLU A 43 10.137 1.928 5.265 1.00 0.00 O ATOM 665 CB GLU A 43 9.148 4.606 6.036 1.00 0.00 C ATOM 666 CG GLU A 43 10.367 5.416 6.492 1.00 0.00 C ATOM 667 CD GLU A 43 10.622 6.618 5.595 1.00 0.00 C ATOM 668 OE1 GLU A 43 9.726 7.477 5.449 1.00 0.00 O ATOM 669 OE2 GLU A 43 11.624 6.612 4.847 1.00 0.00 O ATOM 0 H GLU A 43 7.559 2.816 4.712 1.00 0.00 H new ATOM 0 HA GLU A 43 9.661 4.849 3.998 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.263 5.238 6.106 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.002 3.776 6.727 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.214 5.755 7.517 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.248 4.774 6.496 1.00 0.00 H new ATOM 676 N GLY A 44 10.968 2.846 3.383 1.00 0.00 N ATOM 677 CA GLY A 44 11.901 1.785 3.051 1.00 0.00 C ATOM 678 C GLY A 44 12.447 1.927 1.633 1.00 0.00 C ATOM 679 O GLY A 44 12.159 2.905 0.933 1.00 0.00 O ATOM 0 H GLY A 44 10.987 3.616 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.728 1.794 3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.404 0.820 3.153 1.00 0.00 H new ATOM 683 N THR A 45 13.146 0.893 1.181 1.00 0.00 N ATOM 684 CA THR A 45 13.828 0.741 -0.104 1.00 0.00 C ATOM 685 C THR A 45 13.221 -0.304 -1.060 1.00 0.00 C ATOM 686 O THR A 45 13.910 -0.745 -1.981 1.00 0.00 O ATOM 687 CB THR A 45 15.287 0.374 0.248 1.00 0.00 C ATOM 688 OG1 THR A 45 15.284 -0.541 1.333 1.00 0.00 O ATOM 689 CG2 THR A 45 16.092 1.612 0.645 1.00 0.00 C ATOM 0 H THR A 45 13.262 0.060 1.757 1.00 0.00 H new ATOM 0 HA THR A 45 13.731 1.673 -0.662 1.00 0.00 H new ATOM 0 HB THR A 45 15.751 -0.071 -0.632 1.00 0.00 H new ATOM 0 HG1 THR A 45 16.206 -0.780 1.562 1.00 0.00 H new ATOM 0 HG21 THR A 45 17.114 1.319 0.887 1.00 0.00 H new ATOM 0 HG22 THR A 45 16.103 2.320 -0.184 1.00 0.00 H new ATOM 0 HG23 THR A 45 15.633 2.080 1.516 1.00 0.00 H new ATOM 697 N ALA A 46 11.991 -0.790 -0.843 1.00 0.00 N ATOM 698 CA ALA A 46 11.421 -1.778 -1.766 1.00 0.00 C ATOM 699 C ALA A 46 11.187 -1.126 -3.132 1.00 0.00 C ATOM 700 O ALA A 46 10.754 0.029 -3.195 1.00 0.00 O ATOM 701 CB ALA A 46 10.108 -2.348 -1.226 1.00 0.00 C ATOM 0 H ALA A 46 11.389 -0.526 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 46 12.127 -2.602 -1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.710 -3.077 -1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.289 -2.833 -0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.388 -1.541 -1.094 1.00 0.00 H new ATOM 707 N ASP A 47 11.431 -1.870 -4.212 1.00 0.00 N ATOM 708 CA ASP A 47 11.241 -1.372 -5.577 1.00 0.00 C ATOM 709 C ASP A 47 9.762 -1.019 -5.787 1.00 0.00 C ATOM 710 O ASP A 47 8.902 -1.688 -5.201 1.00 0.00 O ATOM 711 CB ASP A 47 11.694 -2.417 -6.616 1.00 0.00 C ATOM 712 CG ASP A 47 12.931 -1.941 -7.376 1.00 0.00 C ATOM 713 OD1 ASP A 47 14.046 -2.141 -6.857 1.00 0.00 O ATOM 714 OD2 ASP A 47 12.794 -1.332 -8.462 1.00 0.00 O ATOM 0 H ASP A 47 11.765 -2.833 -4.166 1.00 0.00 H new ATOM 0 HA ASP A 47 11.852 -0.480 -5.714 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.912 -3.360 -6.115 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.884 -2.609 -7.319 1.00 0.00 H new ATOM 719 N PRO A 48 9.424 -0.052 -6.662 1.00 0.00 N ATOM 720 CA PRO A 48 8.041 0.339 -6.905 1.00 0.00 C ATOM 721 C PRO A 48 7.185 -0.856 -7.312 1.00 0.00 C ATOM 722 O PRO A 48 6.120 -1.042 -6.727 1.00 0.00 O ATOM 723 CB PRO A 48 8.073 1.448 -7.963 1.00 0.00 C ATOM 724 CG PRO A 48 9.462 1.345 -8.574 1.00 0.00 C ATOM 725 CD PRO A 48 10.314 0.803 -7.428 1.00 0.00 C ATOM 0 HA PRO A 48 7.571 0.716 -5.997 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.296 1.304 -8.714 1.00 0.00 H new ATOM 0 HB3 PRO A 48 7.906 2.428 -7.517 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.474 0.676 -9.435 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.822 2.314 -8.919 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.170 0.243 -7.805 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.708 1.612 -6.813 1.00 0.00 H new ATOM 733 N LYS A 49 7.654 -1.685 -8.256 1.00 0.00 N ATOM 734 CA LYS A 49 6.909 -2.861 -8.703 1.00 0.00 C ATOM 735 C LYS A 49 6.547 -3.768 -7.539 1.00 0.00 C ATOM 736 O LYS A 49 5.453 -4.310 -7.540 1.00 0.00 O ATOM 737 CB LYS A 49 7.695 -3.691 -9.733 1.00 0.00 C ATOM 738 CG LYS A 49 7.432 -3.280 -11.181 1.00 0.00 C ATOM 739 CD LYS A 49 8.141 -1.986 -11.588 1.00 0.00 C ATOM 740 CE LYS A 49 7.861 -1.646 -13.053 1.00 0.00 C ATOM 741 NZ LYS A 49 8.363 -2.686 -13.974 1.00 0.00 N ATOM 0 H LYS A 49 8.551 -1.558 -8.724 1.00 0.00 H new ATOM 0 HA LYS A 49 6.002 -2.476 -9.170 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.761 -3.597 -9.526 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.438 -4.743 -9.611 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.754 -4.084 -11.843 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.359 -3.158 -11.326 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.806 -1.168 -10.951 1.00 0.00 H new ATOM 0 HD3 LYS A 49 9.215 -2.091 -11.434 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.787 -1.524 -13.197 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.326 -0.691 -13.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.369 -2.316 -14.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 9.329 -2.955 -13.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.744 -3.521 -13.926 1.00 0.00 H new ATOM 755 N ALA A 50 7.435 -3.943 -6.560 1.00 0.00 N ATOM 756 CA ALA A 50 7.164 -4.806 -5.425 1.00 0.00 C ATOM 757 C ALA A 50 5.954 -4.322 -4.627 1.00 0.00 C ATOM 758 O ALA A 50 5.082 -5.112 -4.271 1.00 0.00 O ATOM 759 CB ALA A 50 8.411 -4.897 -4.543 1.00 0.00 C ATOM 0 H ALA A 50 8.350 -3.493 -6.536 1.00 0.00 H new ATOM 0 HA ALA A 50 6.919 -5.802 -5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.207 -5.545 -3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.237 -5.309 -5.123 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.678 -3.902 -4.187 1.00 0.00 H new ATOM 765 N LEU A 51 5.914 -3.031 -4.296 1.00 0.00 N ATOM 766 CA LEU A 51 4.816 -2.453 -3.525 1.00 0.00 C ATOM 767 C LEU A 51 3.529 -2.450 -4.352 1.00 0.00 C ATOM 768 O LEU A 51 2.465 -2.840 -3.861 1.00 0.00 O ATOM 769 CB LEU A 51 5.187 -1.031 -3.074 1.00 0.00 C ATOM 770 CG LEU A 51 6.427 -0.950 -2.159 1.00 0.00 C ATOM 771 CD1 LEU A 51 6.777 0.522 -1.932 1.00 0.00 C ATOM 772 CD2 LEU A 51 6.188 -1.628 -0.802 1.00 0.00 C ATOM 0 H LEU A 51 6.638 -2.361 -4.554 1.00 0.00 H new ATOM 0 HA LEU A 51 4.642 -3.061 -2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.363 -0.418 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.336 -0.597 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 51 7.246 -1.475 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.652 0.592 -1.286 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.993 0.996 -2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.935 1.027 -1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.087 -1.547 -0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.358 -1.139 -0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.949 -2.680 -0.958 1.00 0.00 H new ATOM 784 N VAL A 52 3.637 -1.984 -5.598 1.00 0.00 N ATOM 785 CA VAL A 52 2.537 -1.905 -6.543 1.00 0.00 C ATOM 786 C VAL A 52 1.920 -3.288 -6.691 1.00 0.00 C ATOM 787 O VAL A 52 0.730 -3.420 -6.424 1.00 0.00 O ATOM 788 CB VAL A 52 3.031 -1.287 -7.865 1.00 0.00 C ATOM 789 CG1 VAL A 52 2.025 -1.417 -9.007 1.00 0.00 C ATOM 790 CG2 VAL A 52 3.310 0.214 -7.678 1.00 0.00 C ATOM 0 H VAL A 52 4.519 -1.644 -5.981 1.00 0.00 H new ATOM 0 HA VAL A 52 1.747 -1.245 -6.185 1.00 0.00 H new ATOM 0 HB VAL A 52 3.933 -1.840 -8.127 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.436 -0.961 -9.908 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.821 -2.471 -9.194 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.099 -0.911 -8.735 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.658 0.639 -8.619 1.00 0.00 H new ATOM 0 HG22 VAL A 52 2.395 0.718 -7.369 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.075 0.349 -6.913 1.00 0.00 H new ATOM 800 N GLN A 53 2.708 -4.301 -7.061 1.00 0.00 N ATOM 801 CA GLN A 53 2.231 -5.657 -7.236 1.00 0.00 C ATOM 802 C GLN A 53 1.589 -6.154 -5.949 1.00 0.00 C ATOM 803 O GLN A 53 0.464 -6.625 -6.023 1.00 0.00 O ATOM 804 CB GLN A 53 3.365 -6.586 -7.696 1.00 0.00 C ATOM 805 CG GLN A 53 2.844 -7.980 -8.079 1.00 0.00 C ATOM 806 CD GLN A 53 1.908 -7.932 -9.287 1.00 0.00 C ATOM 807 OE1 GLN A 53 2.269 -7.415 -10.343 1.00 0.00 O ATOM 808 NE2 GLN A 53 0.705 -8.472 -9.196 1.00 0.00 N ATOM 0 H GLN A 53 3.705 -4.191 -7.247 1.00 0.00 H new ATOM 0 HA GLN A 53 1.473 -5.663 -8.019 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.874 -6.141 -8.551 1.00 0.00 H new ATOM 0 HB3 GLN A 53 4.103 -6.680 -6.899 1.00 0.00 H new ATOM 0 HG2 GLN A 53 3.688 -8.634 -8.300 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.317 -8.416 -7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 53 0.404 -8.901 -8.321 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.078 -8.459 -10.001 1.00 0.00 H new ATOM 817 N ALA A 54 2.254 -6.027 -4.793 1.00 0.00 N ATOM 818 CA ALA A 54 1.700 -6.485 -3.523 1.00 0.00 C ATOM 819 C ALA A 54 0.319 -5.875 -3.254 1.00 0.00 C ATOM 820 O ALA A 54 -0.526 -6.557 -2.669 1.00 0.00 O ATOM 821 CB ALA A 54 2.682 -6.221 -2.384 1.00 0.00 C ATOM 0 H ALA A 54 3.181 -5.608 -4.717 1.00 0.00 H new ATOM 0 HA ALA A 54 1.551 -7.563 -3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.252 -6.569 -1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.613 -6.754 -2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.883 -5.152 -2.317 1.00 0.00 H new ATOM 827 N VAL A 55 0.079 -4.614 -3.638 1.00 0.00 N ATOM 828 CA VAL A 55 -1.245 -4.017 -3.447 1.00 0.00 C ATOM 829 C VAL A 55 -2.204 -4.567 -4.517 1.00 0.00 C ATOM 830 O VAL A 55 -3.349 -4.906 -4.207 1.00 0.00 O ATOM 831 CB VAL A 55 -1.154 -2.481 -3.472 1.00 0.00 C ATOM 832 CG1 VAL A 55 -2.527 -1.788 -3.482 1.00 0.00 C ATOM 833 CG2 VAL A 55 -0.416 -1.983 -2.225 1.00 0.00 C ATOM 0 H VAL A 55 0.769 -4.001 -4.073 1.00 0.00 H new ATOM 0 HA VAL A 55 -1.640 -4.288 -2.468 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.628 -2.232 -4.394 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.389 -0.707 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.084 -2.097 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.083 -2.068 -2.587 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.355 -0.895 -2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -0.957 -2.297 -1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.590 -2.403 -2.206 1.00 0.00 H new ATOM 843 N GLU A 56 -1.737 -4.654 -5.763 1.00 0.00 N ATOM 844 CA GLU A 56 -2.472 -5.139 -6.922 1.00 0.00 C ATOM 845 C GLU A 56 -2.911 -6.601 -6.722 1.00 0.00 C ATOM 846 O GLU A 56 -3.906 -7.017 -7.314 1.00 0.00 O ATOM 847 CB GLU A 56 -1.603 -4.915 -8.179 1.00 0.00 C ATOM 848 CG GLU A 56 -2.408 -4.826 -9.480 1.00 0.00 C ATOM 849 CD GLU A 56 -1.543 -4.434 -10.690 1.00 0.00 C ATOM 850 OE1 GLU A 56 -1.018 -3.297 -10.750 1.00 0.00 O ATOM 851 OE2 GLU A 56 -1.480 -5.227 -11.660 1.00 0.00 O ATOM 0 H GLU A 56 -0.785 -4.372 -5.999 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.399 -4.581 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.030 -3.996 -8.054 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.884 -5.730 -8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.883 -5.788 -9.675 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.207 -4.095 -9.358 1.00 0.00 H new ATOM 858 N GLU A 57 -2.239 -7.376 -5.858 1.00 0.00 N ATOM 859 CA GLU A 57 -2.564 -8.771 -5.549 1.00 0.00 C ATOM 860 C GLU A 57 -3.952 -8.871 -4.921 1.00 0.00 C ATOM 861 O GLU A 57 -4.580 -9.926 -4.983 1.00 0.00 O ATOM 862 CB GLU A 57 -1.603 -9.371 -4.500 1.00 0.00 C ATOM 863 CG GLU A 57 -0.201 -9.750 -4.974 1.00 0.00 C ATOM 864 CD GLU A 57 -0.244 -10.744 -6.126 1.00 0.00 C ATOM 865 OE1 GLU A 57 -0.250 -11.967 -5.870 1.00 0.00 O ATOM 866 OE2 GLU A 57 -0.183 -10.307 -7.300 1.00 0.00 O ATOM 0 H GLU A 57 -1.429 -7.036 -5.340 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.494 -9.307 -6.496 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.502 -8.654 -3.685 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.071 -10.263 -4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 57 0.332 -8.852 -5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.360 -10.180 -4.144 1.00 0.00 H new ATOM 873 N GLU A 58 -4.443 -7.791 -4.314 1.00 0.00 N ATOM 874 CA GLU A 58 -5.739 -7.751 -3.656 1.00 0.00 C ATOM 875 C GLU A 58 -6.777 -6.996 -4.504 1.00 0.00 C ATOM 876 O GLU A 58 -7.840 -6.626 -4.003 1.00 0.00 O ATOM 877 CB GLU A 58 -5.525 -7.358 -2.175 1.00 0.00 C ATOM 878 CG GLU A 58 -4.895 -8.582 -1.469 1.00 0.00 C ATOM 879 CD GLU A 58 -4.456 -8.409 -0.011 1.00 0.00 C ATOM 880 OE1 GLU A 58 -5.272 -8.666 0.900 1.00 0.00 O ATOM 881 OE2 GLU A 58 -3.241 -8.221 0.237 1.00 0.00 O ATOM 0 H GLU A 58 -3.938 -6.906 -4.268 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.222 -8.726 -3.593 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.871 -6.489 -2.097 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.472 -7.088 -1.707 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.614 -9.400 -1.509 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.025 -8.893 -2.048 1.00 0.00 H new ATOM 888 N GLY A 59 -6.482 -6.799 -5.795 1.00 0.00 N ATOM 889 CA GLY A 59 -7.316 -6.151 -6.802 1.00 0.00 C ATOM 890 C GLY A 59 -7.467 -4.640 -6.677 1.00 0.00 C ATOM 891 O GLY A 59 -8.216 -4.048 -7.456 1.00 0.00 O ATOM 0 H GLY A 59 -5.593 -7.111 -6.185 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.902 -6.374 -7.785 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.309 -6.599 -6.765 1.00 0.00 H new ATOM 895 N TYR A 60 -6.818 -4.001 -5.703 1.00 0.00 N ATOM 896 CA TYR A 60 -6.925 -2.558 -5.552 1.00 0.00 C ATOM 897 C TYR A 60 -6.099 -1.874 -6.633 1.00 0.00 C ATOM 898 O TYR A 60 -5.081 -2.401 -7.090 1.00 0.00 O ATOM 899 CB TYR A 60 -6.501 -2.135 -4.143 1.00 0.00 C ATOM 900 CG TYR A 60 -7.481 -2.654 -3.114 1.00 0.00 C ATOM 901 CD1 TYR A 60 -8.790 -2.139 -3.103 1.00 0.00 C ATOM 902 CD2 TYR A 60 -7.143 -3.737 -2.280 1.00 0.00 C ATOM 903 CE1 TYR A 60 -9.781 -2.743 -2.318 1.00 0.00 C ATOM 904 CE2 TYR A 60 -8.127 -4.326 -1.466 1.00 0.00 C ATOM 905 CZ TYR A 60 -9.461 -3.859 -1.516 1.00 0.00 C ATOM 906 OH TYR A 60 -10.438 -4.498 -0.821 1.00 0.00 O ATOM 0 H TYR A 60 -6.219 -4.458 -5.015 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.963 -2.248 -5.676 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -5.503 -2.517 -3.928 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.446 -1.048 -4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.032 -1.274 -3.702 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.131 -4.114 -2.265 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -10.789 -2.355 -2.327 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -7.864 -5.136 -0.802 1.00 0.00 H new ATOM 0 HH TYR A 60 -10.384 -5.461 -0.992 1.00 0.00 H new ATOM 916 N LYS A 61 -6.519 -0.671 -7.022 1.00 0.00 N ATOM 917 CA LYS A 61 -5.827 0.100 -8.040 1.00 0.00 C ATOM 918 C LYS A 61 -4.586 0.630 -7.340 1.00 0.00 C ATOM 919 O LYS A 61 -4.696 1.579 -6.554 1.00 0.00 O ATOM 920 CB LYS A 61 -6.719 1.226 -8.583 1.00 0.00 C ATOM 921 CG LYS A 61 -8.077 0.745 -9.108 1.00 0.00 C ATOM 922 CD LYS A 61 -8.847 1.791 -9.931 1.00 0.00 C ATOM 923 CE LYS A 61 -9.124 3.135 -9.231 1.00 0.00 C ATOM 924 NZ LYS A 61 -7.996 4.099 -9.281 1.00 0.00 N ATOM 0 H LYS A 61 -7.345 -0.210 -6.640 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.566 -0.496 -8.914 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.885 1.958 -7.793 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.191 1.739 -9.387 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.922 -0.141 -9.724 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.693 0.441 -8.262 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.286 1.989 -10.844 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.801 1.357 -10.230 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.999 3.595 -9.689 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.375 2.942 -8.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.259 4.968 -8.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.158 3.676 -8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.780 4.329 -10.272 1.00 0.00 H new ATOM 938 N ALA A 62 -3.428 0.041 -7.642 1.00 0.00 N ATOM 939 CA ALA A 62 -2.151 0.388 -7.050 1.00 0.00 C ATOM 940 C ALA A 62 -1.374 1.267 -8.020 1.00 0.00 C ATOM 941 O ALA A 62 -1.037 0.833 -9.125 1.00 0.00 O ATOM 942 CB ALA A 62 -1.372 -0.908 -6.797 1.00 0.00 C ATOM 0 H ALA A 62 -3.359 -0.712 -8.326 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.297 0.927 -6.114 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.406 -0.671 -6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.938 -1.546 -6.118 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.217 -1.430 -7.741 1.00 0.00 H new ATOM 948 N GLU A 63 -1.035 2.486 -7.601 1.00 0.00 N ATOM 949 CA GLU A 63 -0.297 3.440 -8.432 1.00 0.00 C ATOM 950 C GLU A 63 0.693 4.180 -7.529 1.00 0.00 C ATOM 951 O GLU A 63 0.286 4.868 -6.600 1.00 0.00 O ATOM 952 CB GLU A 63 -1.278 4.387 -9.160 1.00 0.00 C ATOM 953 CG GLU A 63 -2.199 3.619 -10.127 1.00 0.00 C ATOM 954 CD GLU A 63 -3.218 4.508 -10.831 1.00 0.00 C ATOM 955 OE1 GLU A 63 -4.351 4.658 -10.315 1.00 0.00 O ATOM 956 OE2 GLU A 63 -2.940 4.975 -11.953 1.00 0.00 O ATOM 0 H GLU A 63 -1.265 2.842 -6.673 1.00 0.00 H new ATOM 0 HA GLU A 63 0.265 2.932 -9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.883 4.918 -8.426 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -0.715 5.139 -9.713 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.588 3.117 -10.877 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.727 2.842 -9.574 1.00 0.00 H new ATOM 963 N VAL A 64 1.999 3.999 -7.722 1.00 0.00 N ATOM 964 CA VAL A 64 3.029 4.645 -6.900 1.00 0.00 C ATOM 965 C VAL A 64 3.510 5.957 -7.536 1.00 0.00 C ATOM 966 O VAL A 64 3.187 6.251 -8.691 1.00 0.00 O ATOM 967 CB VAL A 64 4.139 3.603 -6.629 1.00 0.00 C ATOM 968 CG1 VAL A 64 5.003 3.302 -7.857 1.00 0.00 C ATOM 969 CG2 VAL A 64 5.057 3.918 -5.439 1.00 0.00 C ATOM 0 H VAL A 64 2.377 3.398 -8.455 1.00 0.00 H new ATOM 0 HA VAL A 64 2.631 4.958 -5.935 1.00 0.00 H new ATOM 0 HB VAL A 64 3.562 2.716 -6.366 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.761 2.564 -7.596 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.375 2.910 -8.657 1.00 0.00 H new ATOM 0 HG13 VAL A 64 5.489 4.218 -8.193 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.800 3.128 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 64 5.561 4.869 -5.610 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.463 3.981 -4.528 1.00 0.00 H new ATOM 979 N LEU A 65 4.258 6.771 -6.784 1.00 0.00 N ATOM 980 CA LEU A 65 4.835 8.045 -7.224 1.00 0.00 C ATOM 981 C LEU A 65 6.363 7.956 -7.109 1.00 0.00 C ATOM 982 O LEU A 65 6.905 6.860 -6.936 1.00 0.00 O ATOM 983 CB LEU A 65 4.174 9.266 -6.540 1.00 0.00 C ATOM 984 CG LEU A 65 4.210 9.404 -5.002 1.00 0.00 C ATOM 985 CD1 LEU A 65 5.610 9.616 -4.419 1.00 0.00 C ATOM 986 CD2 LEU A 65 3.328 10.591 -4.591 1.00 0.00 C ATOM 0 H LEU A 65 4.487 6.552 -5.814 1.00 0.00 H new ATOM 0 HA LEU A 65 4.610 8.223 -8.276 1.00 0.00 H new ATOM 0 HB2 LEU A 65 4.637 10.161 -6.956 1.00 0.00 H new ATOM 0 HB3 LEU A 65 3.127 9.279 -6.842 1.00 0.00 H new ATOM 0 HG LEU A 65 3.846 8.457 -4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.543 9.703 -3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.244 8.768 -4.677 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.041 10.529 -4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.345 10.699 -3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 65 3.707 11.503 -5.052 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.304 10.415 -4.922 1.00 0.00 H new ATOM 998 N ALA A 66 7.076 9.060 -7.328 1.00 0.00 N ATOM 999 CA ALA A 66 8.528 9.164 -7.250 1.00 0.00 C ATOM 1000 C ALA A 66 8.860 10.592 -6.874 1.00 0.00 C ATOM 1001 O ALA A 66 9.926 10.802 -6.258 1.00 0.00 O ATOM 1002 CB ALA A 66 9.184 8.825 -8.587 1.00 0.00 C ATOM 0 H ALA A 66 6.635 9.945 -7.576 1.00 0.00 H new ATOM 0 HA ALA A 66 8.905 8.458 -6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 66 10.266 8.912 -8.494 1.00 0.00 H new ATOM 0 HB2 ALA A 66 8.925 7.805 -8.871 1.00 0.00 H new ATOM 0 HB3 ALA A 66 8.829 9.515 -9.352 1.00 0.00 H new TER 1008 ALA A 66