USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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 44 GLN : amide:sc= 0.698 K(o=1.5,f=-2.4) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -172:sc= 0.785 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -134:sc= 0.0276 (180deg=-0.26) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 78:sc= 0.0979 USER MOD Single : A 8 CYS SG : rot -51:sc= 0.797 USER MOD Single : A 9 GLN : amide:sc= 0.81 K(o=0.81,f=-0.32) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.0923 F(o=-0.68,f=-0.092) USER MOD Single : A 17 LYS NZ :NH3+ 137:sc= 0.59 (180deg=0.32) USER MOD Single : A 25 MET CE :methyl -178:sc= 0 (180deg=-0.000235) USER MOD Single : A 26 SER OG : rot -8:sc= 0.979 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 154:sc= 0.815 USER MOD Single : A 30 ASN : amide:sc= -0.42 X(o=-0.42,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 174:sc= -0.0769 (180deg=-0.181) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.229 K(o=0.23,f=-2!) USER MOD Single : A 40 ASN : amide:sc= -0.0558 X(o=-0.056,f=-0.068) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -21.148 6.260 -7.465 1.00 0.00 N ATOM 2 CA LEU A 1 -20.303 6.889 -6.433 1.00 0.00 C ATOM 3 C LEU A 1 -18.823 6.774 -6.796 1.00 0.00 C ATOM 4 O LEU A 1 -18.461 6.000 -7.681 1.00 0.00 O ATOM 5 CB LEU A 1 -20.561 6.276 -5.046 1.00 0.00 C ATOM 6 CG LEU A 1 -22.026 6.354 -4.582 1.00 0.00 C ATOM 7 CD1 LEU A 1 -22.158 5.662 -3.221 1.00 0.00 C ATOM 8 CD2 LEU A 1 -22.515 7.803 -4.457 1.00 0.00 C ATOM 0 H1 LEU A 1 -21.941 6.892 -7.697 1.00 0.00 H new ATOM 0 H2 LEU A 1 -20.581 6.087 -8.320 1.00 0.00 H new ATOM 0 H3 LEU A 1 -21.519 5.357 -7.107 1.00 0.00 H new ATOM 0 HA LEU A 1 -20.570 7.945 -6.391 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -20.252 5.231 -5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -19.933 6.784 -4.314 1.00 0.00 H new ATOM 0 HG LEU A 1 -22.641 5.857 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -23.194 5.713 -2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -21.858 4.618 -3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -21.516 6.162 -2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -23.554 7.809 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -21.900 8.333 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -22.439 8.297 -5.425 1.00 0.00 H new ATOM 21 N GLU A 2 -17.975 7.547 -6.108 1.00 0.00 N ATOM 22 CA GLU A 2 -16.538 7.550 -6.277 1.00 0.00 C ATOM 23 C GLU A 2 -15.957 6.162 -6.012 1.00 0.00 C ATOM 24 O GLU A 2 -16.503 5.377 -5.235 1.00 0.00 O ATOM 25 CB GLU A 2 -15.896 8.633 -5.392 1.00 0.00 C ATOM 26 CG GLU A 2 -16.020 8.425 -3.870 1.00 0.00 C ATOM 27 CD GLU A 2 -17.369 8.816 -3.262 1.00 0.00 C ATOM 28 OE1 GLU A 2 -18.224 9.367 -3.951 1.00 0.00 O ATOM 29 OE2 GLU A 2 -17.526 8.517 -1.940 1.00 0.00 O ATOM 0 H GLU A 2 -18.292 8.206 -5.397 1.00 0.00 H new ATOM 0 HA GLU A 2 -16.304 7.797 -7.312 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.838 8.699 -5.644 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.345 9.594 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.831 7.375 -3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.237 9.001 -3.377 1.00 0.00 H new ATOM 37 N GLU A 3 -14.815 5.886 -6.647 1.00 0.00 N ATOM 38 CA GLU A 3 -14.138 4.593 -6.637 1.00 0.00 C ATOM 39 C GLU A 3 -13.453 4.153 -5.347 1.00 0.00 C ATOM 40 O GLU A 3 -12.741 3.151 -5.294 1.00 0.00 O ATOM 41 CB GLU A 3 -13.209 4.512 -7.845 1.00 0.00 C ATOM 42 CG GLU A 3 -12.054 5.472 -7.574 1.00 0.00 C ATOM 43 CD GLU A 3 -11.029 5.527 -8.705 1.00 0.00 C ATOM 44 OE1 GLU A 3 -11.277 4.992 -9.784 1.00 0.00 O ATOM 45 OE2 GLU A 3 -9.873 6.192 -8.420 1.00 0.00 O ATOM 0 H GLU A 3 -14.321 6.585 -7.202 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.940 3.858 -6.701 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.843 3.495 -7.984 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.736 4.789 -8.758 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.455 6.472 -7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.552 5.173 -6.654 1.00 0.00 H new ATOM 53 N MET A 4 -13.734 4.914 -4.311 1.00 0.00 N ATOM 54 CA MET A 4 -13.328 4.734 -2.942 1.00 0.00 C ATOM 55 C MET A 4 -14.391 3.918 -2.225 1.00 0.00 C ATOM 56 O MET A 4 -14.115 2.854 -1.682 1.00 0.00 O ATOM 57 CB MET A 4 -13.116 6.106 -2.319 1.00 0.00 C ATOM 58 CG MET A 4 -12.087 6.925 -3.104 1.00 0.00 C ATOM 59 SD MET A 4 -10.543 6.096 -3.581 1.00 0.00 S ATOM 60 CE MET A 4 -9.759 7.434 -4.514 1.00 0.00 C ATOM 0 H MET A 4 -14.306 5.751 -4.421 1.00 0.00 H new ATOM 0 HA MET A 4 -12.388 4.187 -2.864 1.00 0.00 H new ATOM 0 HB2 MET A 4 -14.064 6.643 -2.288 1.00 0.00 H new ATOM 0 HB3 MET A 4 -12.781 5.991 -1.288 1.00 0.00 H new ATOM 0 HG2 MET A 4 -12.568 7.288 -4.012 1.00 0.00 H new ATOM 0 HG3 MET A 4 -11.829 7.800 -2.508 1.00 0.00 H new ATOM 0 HE1 MET A 4 -8.791 7.099 -4.886 1.00 0.00 H new ATOM 0 HE2 MET A 4 -10.394 7.712 -5.355 1.00 0.00 H new ATOM 0 HE3 MET A 4 -9.619 8.298 -3.864 1.00 0.00 H new ATOM 70 N MET A 5 -15.625 4.415 -2.284 1.00 0.00 N ATOM 71 CA MET A 5 -16.830 3.824 -1.795 1.00 0.00 C ATOM 72 C MET A 5 -17.092 2.480 -2.470 1.00 0.00 C ATOM 73 O MET A 5 -17.593 1.551 -1.842 1.00 0.00 O ATOM 74 CB MET A 5 -17.894 4.854 -2.170 1.00 0.00 C ATOM 75 CG MET A 5 -18.857 5.068 -1.040 1.00 0.00 C ATOM 76 SD MET A 5 -20.120 3.791 -0.807 1.00 0.00 S ATOM 77 CE MET A 5 -21.040 4.533 0.564 1.00 0.00 C ATOM 0 H MET A 5 -15.802 5.322 -2.717 1.00 0.00 H new ATOM 0 HA MET A 5 -16.805 3.609 -0.727 1.00 0.00 H new ATOM 0 HB2 MET A 5 -17.416 5.799 -2.429 1.00 0.00 H new ATOM 0 HB3 MET A 5 -18.435 4.518 -3.055 1.00 0.00 H new ATOM 0 HG2 MET A 5 -18.286 5.156 -0.116 1.00 0.00 H new ATOM 0 HG3 MET A 5 -19.360 6.022 -1.196 1.00 0.00 H new ATOM 0 HE1 MET A 5 -21.865 3.878 0.845 1.00 0.00 H new ATOM 0 HE2 MET A 5 -20.376 4.667 1.418 1.00 0.00 H new ATOM 0 HE3 MET A 5 -21.434 5.501 0.256 1.00 0.00 H new ATOM 87 N THR A 6 -16.732 2.390 -3.755 1.00 0.00 N ATOM 88 CA THR A 6 -16.837 1.174 -4.545 1.00 0.00 C ATOM 89 C THR A 6 -15.893 0.108 -3.991 1.00 0.00 C ATOM 90 O THR A 6 -16.255 -1.065 -3.919 1.00 0.00 O ATOM 91 CB THR A 6 -16.530 1.486 -6.016 1.00 0.00 C ATOM 92 OG1 THR A 6 -17.315 2.584 -6.439 1.00 0.00 O ATOM 93 CG2 THR A 6 -16.827 0.286 -6.920 1.00 0.00 C ATOM 0 H THR A 6 -16.353 3.179 -4.278 1.00 0.00 H new ATOM 0 HA THR A 6 -17.853 0.784 -4.485 1.00 0.00 H new ATOM 0 HB THR A 6 -15.469 1.722 -6.093 1.00 0.00 H new ATOM 0 HG1 THR A 6 -16.922 3.416 -6.102 1.00 0.00 H new ATOM 0 HG21 THR A 6 -16.598 0.544 -7.954 1.00 0.00 H new ATOM 0 HG22 THR A 6 -16.214 -0.561 -6.613 1.00 0.00 H new ATOM 0 HG23 THR A 6 -17.881 0.020 -6.837 1.00 0.00 H new ATOM 101 N ALA A 7 -14.688 0.526 -3.589 1.00 0.00 N ATOM 102 CA ALA A 7 -13.710 -0.364 -2.980 1.00 0.00 C ATOM 103 C ALA A 7 -14.209 -0.832 -1.615 1.00 0.00 C ATOM 104 O ALA A 7 -14.414 -2.028 -1.407 1.00 0.00 O ATOM 105 CB ALA A 7 -12.333 0.304 -2.907 1.00 0.00 C ATOM 0 H ALA A 7 -14.369 1.491 -3.679 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.591 -1.249 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.620 -0.381 -2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.998 0.557 -3.913 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.400 1.212 -2.308 1.00 0.00 H new ATOM 111 N CYS A 8 -14.441 0.118 -0.704 1.00 0.00 N ATOM 112 CA CYS A 8 -14.956 -0.155 0.634 1.00 0.00 C ATOM 113 C CYS A 8 -16.485 -0.163 0.652 1.00 0.00 C ATOM 114 O CYS A 8 -17.125 0.504 1.464 1.00 0.00 O ATOM 115 CB CYS A 8 -14.329 0.786 1.674 1.00 0.00 C ATOM 116 SG CYS A 8 -14.771 2.523 1.401 1.00 0.00 S ATOM 0 H CYS A 8 -14.273 1.109 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 8 -14.653 -1.161 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -14.651 0.486 2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.244 0.682 1.645 1.00 0.00 H new ATOM 0 HG CYS A 8 -14.537 2.841 0.162 1.00 0.00 H new ATOM 122 N GLN A 9 -17.066 -0.980 -0.232 1.00 0.00 N ATOM 123 CA GLN A 9 -18.489 -1.225 -0.316 1.00 0.00 C ATOM 124 C GLN A 9 -18.926 -2.101 0.856 1.00 0.00 C ATOM 125 O GLN A 9 -18.095 -2.619 1.601 1.00 0.00 O ATOM 126 CB GLN A 9 -18.804 -1.848 -1.680 1.00 0.00 C ATOM 127 CG GLN A 9 -18.176 -3.232 -1.889 1.00 0.00 C ATOM 128 CD GLN A 9 -18.603 -3.841 -3.220 1.00 0.00 C ATOM 129 OE1 GLN A 9 -19.378 -4.794 -3.247 1.00 0.00 O ATOM 130 NE2 GLN A 9 -18.097 -3.298 -4.328 1.00 0.00 N ATOM 0 H GLN A 9 -16.531 -1.501 -0.927 1.00 0.00 H new ATOM 0 HA GLN A 9 -19.053 -0.295 -0.242 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -19.885 -1.930 -1.791 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -18.453 -1.178 -2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -17.090 -3.149 -1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -18.469 -3.893 -1.074 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -17.456 -2.507 -4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -18.351 -3.674 -5.242 1.00 0.00 H new ATOM 139 N GLY A 10 -20.238 -2.266 1.027 1.00 0.00 N ATOM 140 CA GLY A 10 -20.784 -2.973 2.161 1.00 0.00 C ATOM 141 C GLY A 10 -20.610 -4.468 1.968 1.00 0.00 C ATOM 142 O GLY A 10 -19.582 -5.031 2.345 1.00 0.00 O ATOM 0 H GLY A 10 -20.941 -1.910 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.283 -2.654 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -21.841 -2.733 2.276 1.00 0.00 H new ATOM 146 N VAL A 11 -21.648 -5.082 1.390 1.00 0.00 N ATOM 147 CA VAL A 11 -21.841 -6.507 1.165 1.00 0.00 C ATOM 148 C VAL A 11 -21.301 -7.312 2.349 1.00 0.00 C ATOM 149 O VAL A 11 -20.644 -8.342 2.221 1.00 0.00 O ATOM 150 CB VAL A 11 -21.416 -6.874 -0.249 1.00 0.00 C ATOM 151 CG1 VAL A 11 -19.915 -6.783 -0.441 1.00 0.00 C ATOM 152 CG2 VAL A 11 -21.947 -8.245 -0.681 1.00 0.00 C ATOM 0 H VAL A 11 -22.439 -4.542 1.040 1.00 0.00 H new ATOM 0 HA VAL A 11 -22.891 -6.798 1.166 1.00 0.00 H new ATOM 0 HB VAL A 11 -21.873 -6.130 -0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -19.662 -7.054 -1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -19.584 -5.763 -0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -19.418 -7.466 0.248 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -21.616 -8.460 -1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -21.567 -9.012 -0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -23.036 -8.240 -0.648 1.00 0.00 H new ATOM 162 N GLY A 12 -21.619 -6.758 3.521 1.00 0.00 N ATOM 163 CA GLY A 12 -21.167 -7.207 4.827 1.00 0.00 C ATOM 164 C GLY A 12 -21.007 -5.997 5.746 1.00 0.00 C ATOM 165 O GLY A 12 -21.633 -5.937 6.802 1.00 0.00 O ATOM 0 H GLY A 12 -22.230 -5.943 3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -21.884 -7.909 5.252 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -20.219 -7.737 4.735 1.00 0.00 H new ATOM 169 N GLY A 13 -20.177 -5.026 5.341 1.00 0.00 N ATOM 170 CA GLY A 13 -20.018 -3.773 6.068 1.00 0.00 C ATOM 171 C GLY A 13 -18.938 -2.897 5.420 1.00 0.00 C ATOM 172 O GLY A 13 -17.877 -3.413 5.073 1.00 0.00 O ATOM 0 H GLY A 13 -19.601 -5.093 4.502 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -20.966 -3.235 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -19.750 -3.981 7.104 1.00 0.00 H new ATOM 176 N PRO A 14 -19.188 -1.586 5.256 1.00 0.00 N ATOM 177 CA PRO A 14 -18.296 -0.669 4.558 1.00 0.00 C ATOM 178 C PRO A 14 -17.138 -0.210 5.429 1.00 0.00 C ATOM 179 O PRO A 14 -15.976 -0.298 5.042 1.00 0.00 O ATOM 180 CB PRO A 14 -19.174 0.525 4.191 1.00 0.00 C ATOM 181 CG PRO A 14 -20.334 0.530 5.186 1.00 0.00 C ATOM 182 CD PRO A 14 -20.428 -0.927 5.642 1.00 0.00 C ATOM 0 HA PRO A 14 -17.843 -1.154 3.693 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -18.609 1.455 4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -19.540 0.438 3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -20.140 1.200 6.024 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -21.261 0.864 4.719 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -20.572 -0.983 6.721 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -21.284 -1.419 5.180 1.00 0.00 H new ATOM 190 N GLY A 15 -17.499 0.319 6.595 1.00 0.00 N ATOM 191 CA GLY A 15 -16.614 0.932 7.573 1.00 0.00 C ATOM 192 C GLY A 15 -15.397 0.066 7.877 1.00 0.00 C ATOM 193 O GLY A 15 -14.271 0.561 7.874 1.00 0.00 O ATOM 0 H GLY A 15 -18.473 0.330 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -16.283 1.902 7.202 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -17.166 1.115 8.495 1.00 0.00 H new ATOM 197 N HIS A 16 -15.612 -1.232 8.122 1.00 0.00 N ATOM 198 CA HIS A 16 -14.499 -2.140 8.364 1.00 0.00 C ATOM 199 C HIS A 16 -13.771 -2.498 7.090 1.00 0.00 C ATOM 200 O HIS A 16 -12.586 -2.780 7.165 1.00 0.00 O ATOM 201 CB HIS A 16 -14.925 -3.429 9.078 1.00 0.00 C ATOM 202 CG HIS A 16 -15.703 -4.409 8.226 1.00 0.00 C ATOM 203 ND1 HIS A 16 -15.253 -5.256 7.241 1.00 0.00 N flip ATOM 204 CD2 HIS A 16 -17.061 -4.633 8.388 1.00 0.00 C flip ATOM 205 CE1 HIS A 16 -16.333 -5.985 6.784 1.00 0.00 C flip ATOM 206 NE2 HIS A 16 -17.391 -5.596 7.512 1.00 0.00 N flip ATOM 0 H HIS A 16 -16.534 -1.667 8.157 1.00 0.00 H new ATOM 0 HA HIS A 16 -13.823 -1.592 9.021 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -14.033 -3.928 9.456 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -15.532 -3.163 9.944 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -17.722 -4.133 9.080 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.327 -6.723 5.996 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -18.329 -5.984 7.412 1.00 0.00 H new ATOM 215 N LYS A 17 -14.443 -2.518 5.937 1.00 0.00 N ATOM 216 CA LYS A 17 -13.742 -2.778 4.695 1.00 0.00 C ATOM 217 C LYS A 17 -12.784 -1.622 4.399 1.00 0.00 C ATOM 218 O LYS A 17 -11.746 -1.822 3.775 1.00 0.00 O ATOM 219 CB LYS A 17 -14.738 -3.042 3.568 1.00 0.00 C ATOM 220 CG LYS A 17 -14.058 -3.731 2.375 1.00 0.00 C ATOM 221 CD LYS A 17 -15.072 -4.093 1.285 1.00 0.00 C ATOM 222 CE LYS A 17 -15.951 -5.287 1.677 1.00 0.00 C ATOM 223 NZ LYS A 17 -17.119 -5.395 0.792 1.00 0.00 N ATOM 0 H LYS A 17 -15.447 -2.361 5.845 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.138 -3.681 4.784 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.551 -3.667 3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.181 -2.101 3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.295 -3.073 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.550 -4.633 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.706 -3.230 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.541 -4.324 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -15.366 -6.205 1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.282 -5.176 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.267 -6.391 0.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -17.962 -5.037 1.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.956 -4.833 -0.068 1.00 0.00 H new ATOM 237 N ALA A 18 -13.114 -0.417 4.879 1.00 0.00 N ATOM 238 CA ALA A 18 -12.242 0.735 4.778 1.00 0.00 C ATOM 239 C ALA A 18 -11.053 0.533 5.719 1.00 0.00 C ATOM 240 O ALA A 18 -9.928 0.850 5.340 1.00 0.00 O ATOM 241 CB ALA A 18 -13.008 2.021 5.100 1.00 0.00 C ATOM 0 H ALA A 18 -13.999 -0.224 5.348 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.871 0.835 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.336 2.875 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.832 2.140 4.396 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.402 1.965 6.115 1.00 0.00 H new ATOM 247 N ARG A 19 -11.281 -0.021 6.925 1.00 0.00 N ATOM 248 CA ARG A 19 -10.190 -0.258 7.864 1.00 0.00 C ATOM 249 C ARG A 19 -9.269 -1.377 7.367 1.00 0.00 C ATOM 250 O ARG A 19 -8.048 -1.276 7.471 1.00 0.00 O ATOM 251 CB ARG A 19 -10.767 -0.570 9.252 1.00 0.00 C ATOM 252 CG ARG A 19 -9.699 -0.752 10.344 1.00 0.00 C ATOM 253 CD ARG A 19 -8.743 0.441 10.496 1.00 0.00 C ATOM 254 NE ARG A 19 -9.455 1.722 10.621 1.00 0.00 N ATOM 255 CZ ARG A 19 -10.075 2.170 11.726 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.082 1.447 12.855 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.695 3.357 11.698 1.00 0.00 N ATOM 0 H ARG A 19 -12.201 -0.306 7.261 1.00 0.00 H new ATOM 0 HA ARG A 19 -9.580 0.642 7.939 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -11.439 0.237 9.545 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.367 -1.478 9.190 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.197 -0.928 11.298 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.115 -1.645 10.120 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.116 0.290 11.375 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.078 0.482 9.633 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.480 2.323 9.797 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.612 0.542 12.884 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.557 1.802 13.685 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.694 3.913 10.843 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.168 3.705 12.532 1.00 0.00 H new ATOM 271 N VAL A 20 -9.867 -2.444 6.832 1.00 0.00 N ATOM 272 CA VAL A 20 -9.179 -3.647 6.391 1.00 0.00 C ATOM 273 C VAL A 20 -8.383 -3.339 5.125 1.00 0.00 C ATOM 274 O VAL A 20 -7.259 -3.813 4.969 1.00 0.00 O ATOM 275 CB VAL A 20 -10.174 -4.827 6.272 1.00 0.00 C ATOM 276 CG1 VAL A 20 -10.776 -5.044 4.885 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.505 -6.129 6.728 1.00 0.00 C ATOM 0 H VAL A 20 -10.876 -2.490 6.692 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.449 -3.974 7.131 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.005 -4.549 6.920 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.458 -5.894 4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -11.322 -4.151 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -9.978 -5.242 4.169 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.214 -6.952 6.640 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.636 -6.330 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.189 -6.031 7.767 1.00 0.00 H new ATOM 287 N LEU A 21 -8.948 -2.502 4.246 1.00 0.00 N ATOM 288 CA LEU A 21 -8.253 -2.036 3.065 1.00 0.00 C ATOM 289 C LEU A 21 -7.082 -1.171 3.508 1.00 0.00 C ATOM 290 O LEU A 21 -5.967 -1.438 3.092 1.00 0.00 O ATOM 291 CB LEU A 21 -9.181 -1.249 2.131 1.00 0.00 C ATOM 292 CG LEU A 21 -8.420 -0.744 0.892 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.995 -1.914 -0.002 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.298 0.208 0.082 1.00 0.00 C ATOM 0 H LEU A 21 -9.895 -2.137 4.343 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.895 -2.897 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.011 -1.883 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.611 -0.403 2.668 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.531 -0.218 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.459 -1.532 -0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.344 -2.584 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.879 -2.460 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.747 0.557 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.198 -0.314 -0.242 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.576 1.061 0.700 1.00 0.00 H new ATOM 306 N ALA A 22 -7.320 -0.153 4.345 1.00 0.00 N ATOM 307 CA ALA A 22 -6.275 0.734 4.847 1.00 0.00 C ATOM 308 C ALA A 22 -5.093 -0.041 5.440 1.00 0.00 C ATOM 309 O ALA A 22 -3.944 0.348 5.242 1.00 0.00 O ATOM 310 CB ALA A 22 -6.862 1.704 5.876 1.00 0.00 C ATOM 0 H ALA A 22 -8.251 0.076 4.692 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.887 1.301 4.001 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.076 2.362 6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.645 2.301 5.408 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.284 1.140 6.708 1.00 0.00 H new ATOM 316 N GLU A 23 -5.371 -1.153 6.133 1.00 0.00 N ATOM 317 CA GLU A 23 -4.355 -2.044 6.673 1.00 0.00 C ATOM 318 C GLU A 23 -3.538 -2.647 5.542 1.00 0.00 C ATOM 319 O GLU A 23 -2.312 -2.639 5.578 1.00 0.00 O ATOM 320 CB GLU A 23 -5.033 -3.151 7.486 1.00 0.00 C ATOM 321 CG GLU A 23 -4.036 -3.863 8.407 1.00 0.00 C ATOM 322 CD GLU A 23 -4.696 -5.023 9.146 1.00 0.00 C ATOM 323 OE1 GLU A 23 -4.350 -6.175 8.891 1.00 0.00 O ATOM 324 OE2 GLU A 23 -5.650 -4.684 10.060 1.00 0.00 O ATOM 0 H GLU A 23 -6.324 -1.457 6.333 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.685 -1.481 7.322 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.840 -2.724 8.082 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.486 -3.875 6.809 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.196 -4.234 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.632 -3.152 9.128 1.00 0.00 H new ATOM 332 N ALA A 24 -4.235 -3.178 4.541 1.00 0.00 N ATOM 333 CA ALA A 24 -3.604 -3.864 3.428 1.00 0.00 C ATOM 334 C ALA A 24 -2.810 -2.885 2.573 1.00 0.00 C ATOM 335 O ALA A 24 -1.740 -3.222 2.091 1.00 0.00 O ATOM 336 CB ALA A 24 -4.652 -4.604 2.594 1.00 0.00 C ATOM 0 H ALA A 24 -5.253 -3.142 4.483 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.906 -4.601 3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.163 -5.113 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.163 -5.337 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.378 -3.890 2.205 1.00 0.00 H new ATOM 342 N MET A 25 -3.302 -1.658 2.414 1.00 0.00 N ATOM 343 CA MET A 25 -2.647 -0.604 1.667 1.00 0.00 C ATOM 344 C MET A 25 -1.551 0.082 2.489 1.00 0.00 C ATOM 345 O MET A 25 -0.928 1.026 2.010 1.00 0.00 O ATOM 346 CB MET A 25 -3.716 0.393 1.219 1.00 0.00 C ATOM 347 CG MET A 25 -4.777 -0.222 0.300 1.00 0.00 C ATOM 348 SD MET A 25 -4.207 -0.713 -1.351 1.00 0.00 S ATOM 349 CE MET A 25 -4.041 -2.504 -1.128 1.00 0.00 C ATOM 0 H MET A 25 -4.194 -1.369 2.816 1.00 0.00 H new ATOM 0 HA MET A 25 -2.147 -1.030 0.797 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.206 0.809 2.099 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.234 1.222 0.701 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.194 -1.099 0.795 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.589 0.495 0.184 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.663 -2.952 -2.047 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.346 -2.706 -0.313 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.014 -2.933 -0.889 1.00 0.00 H new ATOM 359 N SER A 26 -1.331 -0.371 3.728 1.00 0.00 N ATOM 360 CA SER A 26 -0.241 0.078 4.585 1.00 0.00 C ATOM 361 C SER A 26 0.708 -1.100 4.852 1.00 0.00 C ATOM 362 O SER A 26 1.789 -0.884 5.391 1.00 0.00 O ATOM 363 CB SER A 26 -0.762 0.733 5.868 1.00 0.00 C ATOM 364 OG SER A 26 -1.524 -0.167 6.635 1.00 0.00 O ATOM 0 H SER A 26 -1.922 -1.076 4.168 1.00 0.00 H new ATOM 0 HA SER A 26 0.325 0.858 4.075 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.079 1.095 6.460 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.370 1.601 5.613 1.00 0.00 H new ATOM 0 HG SER A 26 -1.666 -0.992 6.126 1.00 0.00 H new ATOM 370 N GLN A 27 0.334 -2.321 4.427 1.00 0.00 N ATOM 371 CA GLN A 27 1.132 -3.539 4.499 1.00 0.00 C ATOM 372 C GLN A 27 1.778 -3.891 3.151 1.00 0.00 C ATOM 373 O GLN A 27 2.960 -4.225 3.099 1.00 0.00 O ATOM 374 CB GLN A 27 0.201 -4.683 4.933 1.00 0.00 C ATOM 375 CG GLN A 27 0.981 -5.893 5.458 1.00 0.00 C ATOM 376 CD GLN A 27 0.037 -7.024 5.859 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.021 -8.077 5.226 1.00 0.00 O ATOM 378 NE2 GLN A 27 -0.755 -6.810 6.912 1.00 0.00 N ATOM 0 H GLN A 27 -0.580 -2.483 4.004 1.00 0.00 H new ATOM 0 HA GLN A 27 1.942 -3.387 5.212 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.476 -4.324 5.708 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.416 -4.989 4.088 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.671 -6.246 4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.584 -5.596 6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.711 -5.921 7.411 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.404 -7.535 7.218 1.00 0.00 H new ATOM 387 N VAL A 28 0.990 -3.867 2.069 1.00 0.00 N ATOM 388 CA VAL A 28 1.393 -4.272 0.728 1.00 0.00 C ATOM 389 C VAL A 28 2.397 -3.251 0.228 1.00 0.00 C ATOM 390 O VAL A 28 3.499 -3.578 -0.200 1.00 0.00 O ATOM 391 CB VAL A 28 0.150 -4.335 -0.179 1.00 0.00 C ATOM 392 CG1 VAL A 28 0.526 -4.533 -1.654 1.00 0.00 C ATOM 393 CG2 VAL A 28 -0.767 -5.489 0.246 1.00 0.00 C ATOM 0 H VAL A 28 0.021 -3.553 2.111 1.00 0.00 H new ATOM 0 HA VAL A 28 1.851 -5.261 0.727 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.366 -3.381 -0.071 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.380 -4.572 -2.258 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.148 -3.702 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.078 -5.466 -1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.640 -5.519 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.225 -6.432 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.088 -5.338 1.277 1.00 0.00 H new ATOM 403 N THR A 29 1.992 -1.990 0.332 1.00 0.00 N ATOM 404 CA THR A 29 2.728 -0.809 0.049 1.00 0.00 C ATOM 405 C THR A 29 4.023 -0.734 0.865 1.00 0.00 C ATOM 406 O THR A 29 4.999 -0.171 0.383 1.00 0.00 O ATOM 407 CB THR A 29 1.704 0.276 0.388 1.00 0.00 C ATOM 408 OG1 THR A 29 0.429 -0.072 -0.130 1.00 0.00 O ATOM 409 CG2 THR A 29 2.076 1.571 -0.260 1.00 0.00 C ATOM 0 H THR A 29 1.047 -1.772 0.648 1.00 0.00 H new ATOM 0 HA THR A 29 3.096 -0.730 -0.974 1.00 0.00 H new ATOM 0 HB THR A 29 1.683 0.370 1.474 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.270 0.363 0.402 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.336 2.330 -0.007 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.056 1.887 0.096 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.107 1.441 -1.342 1.00 0.00 H new ATOM 417 N ASN A 30 4.050 -1.328 2.068 1.00 0.00 N ATOM 418 CA ASN A 30 5.257 -1.422 2.890 1.00 0.00 C ATOM 419 C ASN A 30 6.188 -2.492 2.339 1.00 0.00 C ATOM 420 O ASN A 30 7.398 -2.298 2.275 1.00 0.00 O ATOM 421 CB ASN A 30 4.920 -1.756 4.341 1.00 0.00 C ATOM 422 CG ASN A 30 5.981 -1.256 5.322 1.00 0.00 C ATOM 423 OD1 ASN A 30 5.680 -0.456 6.204 1.00 0.00 O ATOM 424 ND2 ASN A 30 7.225 -1.719 5.182 1.00 0.00 N ATOM 0 H ASN A 30 3.230 -1.757 2.496 1.00 0.00 H new ATOM 0 HA ASN A 30 5.749 -0.450 2.860 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.957 -1.314 4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.814 -2.836 4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.959 -1.409 5.819 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.441 -2.383 4.439 1.00 0.00 H new ATOM 431 N SER A 31 5.615 -3.631 1.947 1.00 0.00 N ATOM 432 CA SER A 31 6.361 -4.706 1.310 1.00 0.00 C ATOM 433 C SER A 31 7.015 -4.171 0.035 1.00 0.00 C ATOM 434 O SER A 31 8.149 -4.532 -0.277 1.00 0.00 O ATOM 435 CB SER A 31 5.451 -5.910 1.041 1.00 0.00 C ATOM 436 OG SER A 31 6.223 -7.011 0.612 1.00 0.00 O ATOM 0 H SER A 31 4.621 -3.830 2.064 1.00 0.00 H new ATOM 0 HA SER A 31 7.150 -5.058 1.974 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.902 -6.171 1.946 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.712 -5.655 0.281 1.00 0.00 H new ATOM 0 HG SER A 31 5.635 -7.777 0.444 1.00 0.00 H new ATOM 442 N ALA A 32 6.321 -3.266 -0.669 1.00 0.00 N ATOM 443 CA ALA A 32 6.890 -2.604 -1.833 1.00 0.00 C ATOM 444 C ALA A 32 7.797 -1.434 -1.435 1.00 0.00 C ATOM 445 O ALA A 32 8.658 -1.040 -2.214 1.00 0.00 O ATOM 446 CB ALA A 32 5.823 -2.150 -2.824 1.00 0.00 C ATOM 0 H ALA A 32 5.367 -2.981 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 32 7.504 -3.350 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.300 -1.662 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.258 -3.015 -3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.147 -1.448 -2.335 1.00 0.00 H new ATOM 452 N THR A 33 7.631 -0.841 -0.248 1.00 0.00 N ATOM 453 CA THR A 33 8.568 0.185 0.200 1.00 0.00 C ATOM 454 C THR A 33 9.910 -0.494 0.434 1.00 0.00 C ATOM 455 O THR A 33 10.952 0.110 0.220 1.00 0.00 O ATOM 456 CB THR A 33 8.070 0.927 1.455 1.00 0.00 C ATOM 457 OG1 THR A 33 8.144 2.320 1.229 1.00 0.00 O ATOM 458 CG2 THR A 33 8.822 0.611 2.760 1.00 0.00 C ATOM 0 H THR A 33 6.874 -1.049 0.404 1.00 0.00 H new ATOM 0 HA THR A 33 8.664 0.956 -0.564 1.00 0.00 H new ATOM 0 HB THR A 33 7.050 0.574 1.604 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.827 2.798 2.024 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.389 1.187 3.578 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.736 -0.453 2.981 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.874 0.875 2.647 1.00 0.00 H new ATOM 466 N ILE A 34 9.889 -1.762 0.850 1.00 0.00 N ATOM 467 CA ILE A 34 11.102 -2.527 0.989 1.00 0.00 C ATOM 468 C ILE A 34 11.715 -2.741 -0.390 1.00 0.00 C ATOM 469 O ILE A 34 12.929 -2.660 -0.493 1.00 0.00 O ATOM 470 CB ILE A 34 10.862 -3.819 1.781 1.00 0.00 C ATOM 471 CG1 ILE A 34 10.677 -3.411 3.253 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.055 -4.766 1.606 1.00 0.00 C ATOM 473 CD1 ILE A 34 10.539 -4.610 4.181 1.00 0.00 C ATOM 0 H ILE A 34 9.038 -2.269 1.093 1.00 0.00 H new ATOM 0 HA ILE A 34 11.831 -1.975 1.582 1.00 0.00 H new ATOM 0 HB ILE A 34 9.978 -4.350 1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.529 -2.808 3.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.791 -2.783 3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.879 -5.682 2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.175 -5.008 0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.960 -4.282 1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.411 -4.264 5.207 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.671 -5.200 3.886 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.436 -5.226 4.115 1.00 0.00 H new ATOM 485 N MET A 35 10.921 -2.977 -1.443 1.00 0.00 N ATOM 486 CA MET A 35 11.481 -3.198 -2.777 1.00 0.00 C ATOM 487 C MET A 35 11.973 -1.884 -3.396 1.00 0.00 C ATOM 488 O MET A 35 12.948 -1.901 -4.145 1.00 0.00 O ATOM 489 CB MET A 35 10.550 -4.043 -3.657 1.00 0.00 C ATOM 490 CG MET A 35 9.483 -3.233 -4.358 1.00 0.00 C ATOM 491 SD MET A 35 8.404 -4.089 -5.541 1.00 0.00 S ATOM 492 CE MET A 35 7.946 -5.574 -4.610 1.00 0.00 C ATOM 0 H MET A 35 9.903 -3.019 -1.396 1.00 0.00 H new ATOM 0 HA MET A 35 12.378 -3.811 -2.689 1.00 0.00 H new ATOM 0 HB2 MET A 35 11.146 -4.567 -4.404 1.00 0.00 H new ATOM 0 HB3 MET A 35 10.071 -4.803 -3.040 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.850 -2.782 -3.594 1.00 0.00 H new ATOM 0 HG3 MET A 35 9.976 -2.417 -4.886 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.202 -6.140 -5.171 1.00 0.00 H new ATOM 0 HE2 MET A 35 8.830 -6.192 -4.453 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.530 -5.285 -3.645 1.00 0.00 H new ATOM 502 N MET A 36 11.348 -0.744 -3.057 1.00 0.00 N ATOM 503 CA MET A 36 11.784 0.560 -3.532 1.00 0.00 C ATOM 504 C MET A 36 13.092 0.959 -2.839 1.00 0.00 C ATOM 505 O MET A 36 13.988 1.511 -3.469 1.00 0.00 O ATOM 506 CB MET A 36 10.629 1.568 -3.386 1.00 0.00 C ATOM 507 CG MET A 36 10.652 2.442 -2.134 1.00 0.00 C ATOM 508 SD MET A 36 11.662 3.944 -2.248 1.00 0.00 S ATOM 509 CE MET A 36 11.562 4.495 -0.527 1.00 0.00 C ATOM 0 H MET A 36 10.530 -0.711 -2.448 1.00 0.00 H new ATOM 0 HA MET A 36 12.023 0.538 -4.595 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.631 2.220 -4.259 1.00 0.00 H new ATOM 0 HB3 MET A 36 9.689 1.017 -3.402 1.00 0.00 H new ATOM 0 HG2 MET A 36 9.628 2.731 -1.895 1.00 0.00 H new ATOM 0 HG3 MET A 36 11.017 1.842 -1.300 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.131 5.417 -0.406 1.00 0.00 H new ATOM 0 HE2 MET A 36 10.520 4.675 -0.262 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.975 3.726 0.126 1.00 0.00 H new ATOM 519 N GLN A 37 13.200 0.628 -1.548 1.00 0.00 N ATOM 520 CA GLN A 37 14.346 0.782 -0.680 1.00 0.00 C ATOM 521 C GLN A 37 15.493 -0.104 -1.184 1.00 0.00 C ATOM 522 O GLN A 37 16.641 0.333 -1.205 1.00 0.00 O ATOM 523 CB GLN A 37 13.829 0.395 0.710 1.00 0.00 C ATOM 524 CG GLN A 37 14.879 0.279 1.790 1.00 0.00 C ATOM 525 CD GLN A 37 14.288 -0.356 3.046 1.00 0.00 C ATOM 526 OE1 GLN A 37 14.483 -1.545 3.289 1.00 0.00 O ATOM 527 NE2 GLN A 37 13.548 0.425 3.834 1.00 0.00 N ATOM 0 H GLN A 37 12.413 0.210 -1.052 1.00 0.00 H new ATOM 0 HA GLN A 37 14.758 1.791 -0.656 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.093 1.135 1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.308 -0.559 0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.714 -0.322 1.430 1.00 0.00 H new ATOM 0 HG3 GLN A 37 15.276 1.266 2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.411 1.407 3.595 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.119 0.040 4.675 1.00 0.00 H new ATOM 536 N ARG A 38 15.172 -1.327 -1.634 1.00 0.00 N ATOM 537 CA ARG A 38 16.070 -2.308 -2.265 1.00 0.00 C ATOM 538 C ARG A 38 16.317 -1.938 -3.737 1.00 0.00 C ATOM 539 O ARG A 38 16.220 -2.745 -4.659 1.00 0.00 O ATOM 540 CB ARG A 38 15.447 -3.702 -2.126 1.00 0.00 C ATOM 541 CG ARG A 38 16.036 -4.562 -0.995 1.00 0.00 C ATOM 542 CD ARG A 38 15.826 -4.018 0.426 1.00 0.00 C ATOM 543 NE ARG A 38 16.292 -4.999 1.421 1.00 0.00 N ATOM 544 CZ ARG A 38 15.799 -5.206 2.658 1.00 0.00 C ATOM 545 NH1 ARG A 38 14.887 -4.391 3.210 1.00 0.00 N ATOM 546 NH2 ARG A 38 16.235 -6.259 3.360 1.00 0.00 N ATOM 0 H ARG A 38 14.218 -1.680 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 38 17.040 -2.306 -1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.376 -3.591 -1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 38 15.568 -4.235 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 38 15.597 -5.558 -1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 38 17.106 -4.675 -1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 38 16.368 -3.080 0.548 1.00 0.00 H new ATOM 0 HD3 ARG A 38 14.770 -3.799 0.587 1.00 0.00 H new ATOM 0 HE ARG A 38 17.077 -5.588 1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.544 -3.583 2.690 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.537 -4.580 4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 38 16.929 -6.889 2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.873 -6.432 4.298 1.00 0.00 H new ATOM 560 N GLY A 39 16.667 -0.673 -3.914 1.00 0.00 N ATOM 561 CA GLY A 39 16.987 -0.005 -5.162 1.00 0.00 C ATOM 562 C GLY A 39 17.522 1.382 -4.820 1.00 0.00 C ATOM 563 O GLY A 39 18.666 1.708 -5.142 1.00 0.00 O ATOM 0 H GLY A 39 16.740 -0.036 -3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 39 17.729 -0.574 -5.721 1.00 0.00 H new ATOM 0 HA3 GLY A 39 16.102 0.071 -5.793 1.00 0.00 H new ATOM 567 N ASN A 40 16.696 2.169 -4.115 1.00 0.00 N ATOM 568 CA ASN A 40 17.024 3.485 -3.584 1.00 0.00 C ATOM 569 C ASN A 40 17.860 3.320 -2.309 1.00 0.00 C ATOM 570 O ASN A 40 17.473 3.757 -1.226 1.00 0.00 O ATOM 571 CB ASN A 40 15.725 4.269 -3.333 1.00 0.00 C ATOM 572 CG ASN A 40 15.995 5.726 -2.961 1.00 0.00 C ATOM 573 OD1 ASN A 40 15.857 6.118 -1.804 1.00 0.00 O ATOM 574 ND2 ASN A 40 16.381 6.537 -3.948 1.00 0.00 N ATOM 0 H ASN A 40 15.741 1.886 -3.894 1.00 0.00 H new ATOM 0 HA ASN A 40 17.619 4.054 -4.299 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.102 4.233 -4.227 1.00 0.00 H new ATOM 0 HB3 ASN A 40 15.162 3.789 -2.532 1.00 0.00 H new ATOM 0 HD21 ASN A 40 16.573 7.520 -3.755 1.00 0.00 H new ATOM 0 HD22 ASN A 40 16.484 6.174 -4.896 1.00 0.00 H new ATOM 581 N PHE A 41 19.020 2.676 -2.467 1.00 0.00 N ATOM 582 CA PHE A 41 20.018 2.420 -1.443 1.00 0.00 C ATOM 583 C PHE A 41 21.210 1.759 -2.125 1.00 0.00 C ATOM 584 O PHE A 41 22.347 2.204 -1.983 1.00 0.00 O ATOM 585 CB PHE A 41 19.450 1.488 -0.356 1.00 0.00 C ATOM 586 CG PHE A 41 20.332 1.266 0.861 1.00 0.00 C ATOM 587 CD1 PHE A 41 21.445 0.405 0.786 1.00 0.00 C ATOM 588 CD2 PHE A 41 19.940 1.782 2.112 1.00 0.00 C ATOM 589 CE1 PHE A 41 22.183 0.098 1.942 1.00 0.00 C ATOM 590 CE2 PHE A 41 20.659 1.447 3.273 1.00 0.00 C ATOM 591 CZ PHE A 41 21.783 0.609 3.188 1.00 0.00 C ATOM 0 H PHE A 41 19.298 2.299 -3.373 1.00 0.00 H new ATOM 0 HA PHE A 41 20.314 3.352 -0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 41 18.496 1.895 -0.019 1.00 0.00 H new ATOM 0 HB3 PHE A 41 19.241 0.519 -0.810 1.00 0.00 H new ATOM 0 HD1 PHE A 41 21.732 -0.021 -0.164 1.00 0.00 H new ATOM 0 HD2 PHE A 41 19.084 2.437 2.179 1.00 0.00 H new ATOM 0 HE1 PHE A 41 23.058 -0.531 1.872 1.00 0.00 H new ATOM 0 HE2 PHE A 41 20.347 1.835 4.231 1.00 0.00 H new ATOM 0 HZ PHE A 41 22.339 0.358 4.079 1.00 0.00 H new ATOM 601 N ARG A 42 20.913 0.682 -2.860 1.00 0.00 N ATOM 602 CA ARG A 42 21.858 -0.125 -3.614 1.00 0.00 C ATOM 603 C ARG A 42 22.592 0.730 -4.641 1.00 0.00 C ATOM 604 O ARG A 42 23.820 0.776 -4.665 1.00 0.00 O ATOM 605 CB ARG A 42 21.079 -1.252 -4.303 1.00 0.00 C ATOM 606 CG ARG A 42 21.954 -2.284 -5.028 1.00 0.00 C ATOM 607 CD ARG A 42 22.856 -3.072 -4.071 1.00 0.00 C ATOM 608 NE ARG A 42 23.517 -4.185 -4.767 1.00 0.00 N ATOM 609 CZ ARG A 42 24.374 -5.047 -4.194 1.00 0.00 C ATOM 610 NH1 ARG A 42 24.689 -4.938 -2.896 1.00 0.00 N ATOM 611 NH2 ARG A 42 24.919 -6.025 -4.929 1.00 0.00 N ATOM 0 H ARG A 42 19.956 0.338 -2.944 1.00 0.00 H new ATOM 0 HA ARG A 42 22.608 -0.547 -2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 42 20.475 -1.768 -3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 42 20.388 -0.811 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 42 21.314 -2.979 -5.572 1.00 0.00 H new ATOM 0 HG3 ARG A 42 22.573 -1.775 -5.767 1.00 0.00 H new ATOM 0 HD2 ARG A 42 23.607 -2.408 -3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 42 22.263 -3.458 -3.242 1.00 0.00 H new ATOM 0 HE ARG A 42 23.310 -4.312 -5.758 1.00 0.00 H new ATOM 0 HH11 ARG A 42 24.277 -4.195 -2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 42 25.341 -5.598 -2.472 1.00 0.00 H new ATOM 0 HH21 ARG A 42 24.683 -6.112 -5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 42 25.570 -6.683 -4.500 1.00 0.00 H new ATOM 625 N ASN A 43 21.805 1.399 -5.486 1.00 0.00 N ATOM 626 CA ASN A 43 22.289 2.260 -6.551 1.00 0.00 C ATOM 627 C ASN A 43 23.011 3.462 -5.953 1.00 0.00 C ATOM 628 O ASN A 43 24.105 3.821 -6.382 1.00 0.00 O ATOM 629 CB ASN A 43 21.097 2.702 -7.406 1.00 0.00 C ATOM 630 CG ASN A 43 21.532 3.612 -8.552 1.00 0.00 C ATOM 631 OD1 ASN A 43 21.314 4.820 -8.504 1.00 0.00 O ATOM 632 ND2 ASN A 43 22.152 3.036 -9.584 1.00 0.00 N ATOM 0 H ASN A 43 20.787 1.351 -5.442 1.00 0.00 H new ATOM 0 HA ASN A 43 22.997 1.722 -7.181 1.00 0.00 H new ATOM 0 HB2 ASN A 43 20.593 1.824 -7.810 1.00 0.00 H new ATOM 0 HB3 ASN A 43 20.374 3.225 -6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 43 22.464 3.603 -10.372 1.00 0.00 H new ATOM 0 HD22 ASN A 43 22.314 2.029 -9.584 1.00 0.00 H new ATOM 639 N GLN A 44 22.365 4.068 -4.955 1.00 0.00 N ATOM 640 CA GLN A 44 22.796 5.258 -4.264 1.00 0.00 C ATOM 641 C GLN A 44 24.159 5.098 -3.598 1.00 0.00 C ATOM 642 O GLN A 44 24.970 6.020 -3.608 1.00 0.00 O ATOM 643 CB GLN A 44 21.783 5.629 -3.176 1.00 0.00 C ATOM 644 CG GLN A 44 20.358 5.717 -3.713 1.00 0.00 C ATOM 645 CD GLN A 44 19.498 6.628 -2.842 1.00 0.00 C ATOM 646 OE1 GLN A 44 19.000 6.206 -1.803 1.00 0.00 O ATOM 647 NE2 GLN A 44 19.329 7.885 -3.255 1.00 0.00 N ATOM 0 H GLN A 44 21.479 3.712 -4.597 1.00 0.00 H new ATOM 0 HA GLN A 44 22.871 6.038 -5.021 1.00 0.00 H new ATOM 0 HB2 GLN A 44 21.823 4.887 -2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 44 22.062 6.586 -2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 44 20.374 6.095 -4.735 1.00 0.00 H new ATOM 0 HG3 GLN A 44 19.917 4.721 -3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 44 19.760 8.198 -4.125 1.00 0.00 H new ATOM 0 HE22 GLN A 44 18.769 8.533 -2.701 1.00 0.00 H new ATOM 656 N ARG A 45 24.357 3.920 -2.997 1.00 0.00 N ATOM 657 CA ARG A 45 25.497 3.520 -2.179 1.00 0.00 C ATOM 658 C ARG A 45 25.303 4.164 -0.804 1.00 0.00 C ATOM 659 O ARG A 45 26.211 4.789 -0.259 1.00 0.00 O ATOM 660 CB ARG A 45 26.858 3.859 -2.814 1.00 0.00 C ATOM 661 CG ARG A 45 26.995 3.314 -4.240 1.00 0.00 C ATOM 662 CD ARG A 45 28.381 3.644 -4.800 1.00 0.00 C ATOM 663 NE ARG A 45 28.491 3.232 -6.205 1.00 0.00 N ATOM 664 CZ ARG A 45 29.578 3.411 -6.975 1.00 0.00 C ATOM 665 NH1 ARG A 45 30.679 3.992 -6.479 1.00 0.00 N ATOM 666 NH2 ARG A 45 29.558 3.004 -8.251 1.00 0.00 N ATOM 0 H ARG A 45 23.672 3.169 -3.078 1.00 0.00 H new ATOM 0 HA ARG A 45 25.526 2.434 -2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 45 26.989 4.941 -2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 45 27.656 3.450 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 45 26.842 2.235 -4.241 1.00 0.00 H new ATOM 0 HG3 ARG A 45 26.224 3.746 -4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 45 28.566 4.715 -4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 45 29.146 3.141 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 45 27.683 2.776 -6.628 1.00 0.00 H new ATOM 0 HH11 ARG A 45 30.698 4.303 -5.508 1.00 0.00 H new ATOM 0 HH12 ARG A 45 31.498 4.123 -7.073 1.00 0.00 H new ATOM 0 HH21 ARG A 45 28.722 2.562 -8.632 1.00 0.00 H new ATOM 0 HH22 ARG A 45 30.379 3.136 -8.841 1.00 0.00 H new ATOM 680 N LYS A 46 24.092 4.004 -0.253 1.00 0.00 N ATOM 681 CA LYS A 46 23.627 4.608 0.986 1.00 0.00 C ATOM 682 C LYS A 46 23.821 3.628 2.134 1.00 0.00 C ATOM 683 O LYS A 46 22.929 3.396 2.944 1.00 0.00 O ATOM 684 CB LYS A 46 22.164 5.011 0.781 1.00 0.00 C ATOM 685 CG LYS A 46 21.606 5.967 1.845 1.00 0.00 C ATOM 686 CD LYS A 46 20.234 6.520 1.429 1.00 0.00 C ATOM 687 CE LYS A 46 19.142 5.441 1.390 1.00 0.00 C ATOM 688 NZ LYS A 46 17.879 5.958 0.835 1.00 0.00 N ATOM 0 H LYS A 46 23.380 3.418 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 46 24.197 5.500 1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 46 22.065 5.481 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 46 21.552 4.109 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 46 21.517 5.444 2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 46 22.302 6.791 1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 46 19.938 7.305 2.125 1.00 0.00 H new ATOM 0 HD3 LYS A 46 20.317 6.982 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 46 19.485 4.599 0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 46 18.968 5.064 2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 17.131 5.244 0.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.608 6.827 1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 18.004 6.168 -0.176 1.00 0.00 H new ATOM 702 N ILE A 47 25.033 3.077 2.184 1.00 0.00 N ATOM 703 CA ILE A 47 25.509 2.176 3.226 1.00 0.00 C ATOM 704 C ILE A 47 25.258 2.764 4.623 1.00 0.00 C ATOM 705 O ILE A 47 24.938 2.023 5.551 1.00 0.00 O ATOM 706 CB ILE A 47 26.984 1.807 2.965 1.00 0.00 C ATOM 707 CG1 ILE A 47 27.537 0.785 3.973 1.00 0.00 C ATOM 708 CG2 ILE A 47 27.908 3.034 2.955 1.00 0.00 C ATOM 709 CD1 ILE A 47 26.776 -0.544 3.962 1.00 0.00 C ATOM 0 H ILE A 47 25.738 3.255 1.468 1.00 0.00 H new ATOM 0 HA ILE A 47 24.940 1.247 3.195 1.00 0.00 H new ATOM 0 HB ILE A 47 26.978 1.354 1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 47 28.587 0.597 3.751 1.00 0.00 H new ATOM 0 HG13 ILE A 47 27.495 1.213 4.975 1.00 0.00 H new ATOM 0 HG21 ILE A 47 28.933 2.716 2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 47 27.592 3.721 2.170 1.00 0.00 H new ATOM 0 HG23 ILE A 47 27.855 3.537 3.921 1.00 0.00 H new ATOM 0 HD11 ILE A 47 27.215 -1.221 4.695 1.00 0.00 H new ATOM 0 HD12 ILE A 47 25.730 -0.367 4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 47 26.840 -0.992 2.970 1.00 0.00 H new ATOM 721 N VAL A 48 25.382 4.092 4.754 1.00 0.00 N ATOM 722 CA VAL A 48 25.078 4.857 5.954 1.00 0.00 C ATOM 723 C VAL A 48 24.143 6.011 5.578 1.00 0.00 C ATOM 724 O VAL A 48 24.119 6.373 4.379 1.00 0.00 O ATOM 725 CB VAL A 48 26.365 5.363 6.632 1.00 0.00 C ATOM 726 CG1 VAL A 48 27.207 4.191 7.153 1.00 0.00 C ATOM 727 CG2 VAL A 48 27.214 6.251 5.712 1.00 0.00 C ATOM 728 OXT VAL A 48 23.463 6.513 6.499 1.00 0.00 O ATOM 0 H VAL A 48 25.712 4.680 3.989 1.00 0.00 H new ATOM 0 HA VAL A 48 24.578 4.216 6.680 1.00 0.00 H new ATOM 0 HB VAL A 48 26.045 5.980 7.472 1.00 0.00 H new ATOM 0 HG11 VAL A 48 28.110 4.575 7.627 1.00 0.00 H new ATOM 0 HG12 VAL A 48 26.628 3.622 7.881 1.00 0.00 H new ATOM 0 HG13 VAL A 48 27.481 3.542 6.321 1.00 0.00 H new ATOM 0 HG21 VAL A 48 28.107 6.577 6.244 1.00 0.00 H new ATOM 0 HG22 VAL A 48 27.505 5.685 4.827 1.00 0.00 H new ATOM 0 HG23 VAL A 48 26.633 7.122 5.410 1.00 0.00 H new TER 738 VAL A 48