USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 343 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 LYS N :NH3+ -112:sc= 0.12 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -133:sc= -0.824 (180deg=-2.77!) USER MOD Single : A 2 THR OG1 : rot -176:sc= -3.71! USER MOD Single : A 5 ASN : amide:sc= -0.347 X(o=-0.35,f=0) USER MOD Single : A 7 SER OG : rot -161:sc= 0.348 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc=-0.00489 (180deg=-0.139) USER MOD Single : A 19 ASN :FLIP amide:sc= -7.22! C(o=-13!,f=-7.2!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.649 F(o=-4!,f=-0.65) USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= -0.0399 (180deg=-0.114) USER MOD Single : A 23 HIS : no HD1:sc= -1.21 X(o=-1.2,f=-1.5) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0169 F(o=-1.9!,f=-0.017) USER MOD Single : A 27 ASN : amide:sc= -0.442 X(o=-0.44,f=-0.57) USER MOD Single : A 29 HIS : no HE2:sc= 0.141 K(o=0.14,f=-2.6!) USER MOD Single : A 32 SER OG : rot -118:sc= 0.203 USER MOD Single : A 44 THR OG1 : rot 167:sc= -3.74! USER MOD Single : A 45 ASN :FLIP amide:sc= -4.66! C(o=-7!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 14.110 4.852 5.346 1.00 0.00 N ATOM 2 CA LYS A 1 12.862 4.401 4.692 1.00 0.00 C ATOM 3 C LYS A 1 12.722 5.069 3.329 1.00 0.00 C ATOM 4 O LYS A 1 13.341 6.097 3.065 1.00 0.00 O ATOM 5 CB LYS A 1 11.656 4.728 5.585 1.00 0.00 C ATOM 6 CG LYS A 1 10.312 4.338 4.998 1.00 0.00 C ATOM 7 CD LYS A 1 9.138 4.757 5.880 1.00 0.00 C ATOM 8 CE LYS A 1 8.989 6.273 5.993 1.00 0.00 C ATOM 9 NZ LYS A 1 9.876 6.867 7.032 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 14.778 4.057 5.406 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.536 5.620 4.789 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.895 5.196 6.304 1.00 0.00 H new ATOM 0 HA LYS A 1 12.900 3.321 4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.781 4.221 6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.652 5.799 5.790 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.203 4.796 4.015 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.284 3.258 4.852 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.218 4.336 5.475 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.270 4.335 6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.213 6.728 5.028 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.952 6.515 6.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.328 7.526 7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.266 6.110 7.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.655 7.380 6.572 1.00 0.00 H new ATOM 25 N THR A 2 11.919 4.466 2.470 1.00 0.00 N ATOM 26 CA THR A 2 11.684 4.973 1.133 1.00 0.00 C ATOM 27 C THR A 2 10.333 5.665 1.061 1.00 0.00 C ATOM 28 O THR A 2 9.627 5.764 2.065 1.00 0.00 O ATOM 29 CB THR A 2 11.768 3.856 0.080 1.00 0.00 C ATOM 30 OG1 THR A 2 10.734 2.897 0.293 1.00 0.00 O ATOM 31 CG2 THR A 2 13.110 3.162 0.153 1.00 0.00 C ATOM 0 H THR A 2 11.411 3.608 2.683 1.00 0.00 H new ATOM 0 HA THR A 2 12.468 5.697 0.911 1.00 0.00 H new ATOM 0 HB THR A 2 11.648 4.308 -0.905 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.835 2.160 -0.344 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.153 2.374 -0.599 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.904 3.885 -0.033 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.241 2.726 1.143 1.00 0.00 H new ATOM 39 N CYS A 3 10.009 6.180 -0.107 1.00 0.00 N ATOM 40 CA CYS A 3 8.796 6.959 -0.307 1.00 0.00 C ATOM 41 C CYS A 3 7.567 6.162 0.114 1.00 0.00 C ATOM 42 O CYS A 3 7.226 5.145 -0.491 1.00 0.00 O ATOM 43 CB CYS A 3 8.676 7.351 -1.777 1.00 0.00 C ATOM 44 SG CYS A 3 10.281 7.717 -2.564 1.00 0.00 S ATOM 0 H CYS A 3 10.577 6.072 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 3 8.854 7.857 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.189 6.543 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.031 8.226 -1.860 1.00 0.00 H new ATOM 49 N GLU A 4 6.908 6.622 1.155 1.00 0.00 N ATOM 50 CA GLU A 4 5.742 5.935 1.666 1.00 0.00 C ATOM 51 C GLU A 4 4.520 6.814 1.561 1.00 0.00 C ATOM 52 O GLU A 4 4.587 8.023 1.792 1.00 0.00 O ATOM 53 CB GLU A 4 5.946 5.512 3.120 1.00 0.00 C ATOM 54 CG GLU A 4 4.690 4.899 3.742 1.00 0.00 C ATOM 55 CD GLU A 4 4.810 4.678 5.237 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.827 3.508 5.671 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.885 5.672 5.988 1.00 0.00 O1- ATOM 0 H GLU A 4 7.160 7.469 1.664 1.00 0.00 H new ATOM 0 HA GLU A 4 5.593 5.041 1.060 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.761 4.790 3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.250 6.379 3.706 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.839 5.552 3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.480 3.946 3.256 1.00 0.00 H new ATOM 64 N ASN A 5 3.402 6.210 1.213 1.00 0.00 N ATOM 65 CA ASN A 5 2.156 6.931 1.189 1.00 0.00 C ATOM 66 C ASN A 5 1.020 6.041 1.628 1.00 0.00 C ATOM 67 O ASN A 5 1.086 4.813 1.531 1.00 0.00 O ATOM 68 CB ASN A 5 1.858 7.502 -0.198 1.00 0.00 C ATOM 69 CG ASN A 5 1.486 6.445 -1.217 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.343 5.918 -1.925 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.203 6.129 -1.292 1.00 0.00 N ATOM 0 H ASN A 5 3.335 5.228 0.945 1.00 0.00 H new ATOM 0 HA ASN A 5 2.252 7.764 1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.044 8.222 -0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.732 8.047 -0.554 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.110 5.422 -1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.473 6.592 -0.685 1.00 0.00 H new ATOM 78 N LEU A 6 -0.006 6.683 2.131 1.00 0.00 N ATOM 79 CA LEU A 6 -1.226 6.012 2.504 1.00 0.00 C ATOM 80 C LEU A 6 -2.084 5.925 1.258 1.00 0.00 C ATOM 81 O LEU A 6 -2.162 6.892 0.516 1.00 0.00 O ATOM 82 CB LEU A 6 -1.940 6.800 3.606 1.00 0.00 C ATOM 83 CG LEU A 6 -2.618 5.960 4.695 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.437 6.846 5.616 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.487 4.895 4.086 1.00 0.00 C ATOM 0 H LEU A 6 -0.018 7.690 2.294 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.025 5.015 2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.215 7.461 4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.694 7.436 3.142 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.839 5.472 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.911 6.234 6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.785 7.580 6.090 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.204 7.362 5.038 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.957 4.312 4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.258 5.361 3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.877 4.238 3.466 1.00 0.00 H new ATOM 97 N SER A 7 -2.663 4.771 0.999 1.00 0.00 N ATOM 98 CA SER A 7 -3.447 4.576 -0.198 1.00 0.00 C ATOM 99 C SER A 7 -4.943 4.744 0.071 1.00 0.00 C ATOM 100 O SER A 7 -5.385 4.731 1.223 1.00 0.00 O ATOM 101 CB SER A 7 -3.156 3.192 -0.751 1.00 0.00 C ATOM 102 OG SER A 7 -1.760 2.994 -0.893 1.00 0.00 O ATOM 0 H SER A 7 -2.604 3.953 1.605 1.00 0.00 H new ATOM 0 HA SER A 7 -3.169 5.336 -0.928 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.570 2.434 -0.086 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.646 3.070 -1.717 1.00 0.00 H new ATOM 0 HG SER A 7 -1.596 2.256 -1.516 1.00 0.00 H new ATOM 108 N GLY A 8 -5.705 4.919 -1.001 1.00 0.00 N ATOM 109 CA GLY A 8 -7.140 5.070 -0.893 1.00 0.00 C ATOM 110 C GLY A 8 -7.567 6.461 -1.291 1.00 0.00 C ATOM 111 O GLY A 8 -7.275 6.909 -2.400 1.00 0.00 O ATOM 0 H GLY A 8 -5.347 4.959 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.636 4.337 -1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.455 4.868 0.131 1.00 0.00 H new ATOM 115 N THR A 9 -8.255 7.149 -0.395 1.00 0.00 N ATOM 116 CA THR A 9 -8.548 8.557 -0.592 1.00 0.00 C ATOM 117 C THR A 9 -7.244 9.344 -0.495 1.00 0.00 C ATOM 118 O THR A 9 -7.097 10.428 -1.066 1.00 0.00 O ATOM 119 CB THR A 9 -9.560 9.075 0.455 1.00 0.00 C ATOM 120 OG1 THR A 9 -9.939 10.426 0.164 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.979 9.002 1.860 1.00 0.00 C ATOM 0 H THR A 9 -8.620 6.756 0.473 1.00 0.00 H new ATOM 0 HA THR A 9 -8.998 8.691 -1.576 1.00 0.00 H new ATOM 0 HB THR A 9 -10.442 8.436 0.406 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.581 10.738 0.836 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.712 9.373 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.730 7.968 2.098 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.078 9.613 1.913 1.00 0.00 H new ATOM 129 N PHE A 10 -6.291 8.752 0.213 1.00 0.00 N ATOM 130 CA PHE A 10 -4.980 9.332 0.405 1.00 0.00 C ATOM 131 C PHE A 10 -4.039 8.936 -0.720 1.00 0.00 C ATOM 132 O PHE A 10 -4.003 7.776 -1.114 1.00 0.00 O ATOM 133 CB PHE A 10 -4.383 8.856 1.730 1.00 0.00 C ATOM 134 CG PHE A 10 -4.941 9.537 2.942 1.00 0.00 C ATOM 135 CD1 PHE A 10 -6.040 9.022 3.604 1.00 0.00 C ATOM 136 CD2 PHE A 10 -4.352 10.692 3.419 1.00 0.00 C ATOM 137 CE1 PHE A 10 -6.546 9.653 4.724 1.00 0.00 C ATOM 138 CE2 PHE A 10 -4.852 11.329 4.537 1.00 0.00 C ATOM 139 CZ PHE A 10 -5.951 10.809 5.191 1.00 0.00 C ATOM 0 H PHE A 10 -6.413 7.849 0.671 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.095 10.416 0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.548 7.783 1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.305 9.012 1.705 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.507 8.118 3.242 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.491 11.101 2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.405 9.243 5.234 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.384 12.233 4.899 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.345 11.305 6.066 1.00 0.00 H new ATOM 149 N LYS A 11 -3.330 9.932 -1.252 1.00 0.00 N ATOM 150 CA LYS A 11 -2.150 9.725 -2.104 1.00 0.00 C ATOM 151 C LYS A 11 -2.362 8.686 -3.215 1.00 0.00 C ATOM 152 O LYS A 11 -1.423 7.987 -3.604 1.00 0.00 O ATOM 153 CB LYS A 11 -0.943 9.314 -1.245 1.00 0.00 C ATOM 154 CG LYS A 11 -0.456 10.373 -0.254 1.00 0.00 C ATOM 155 CD LYS A 11 -1.333 10.468 0.983 1.00 0.00 C ATOM 156 CE LYS A 11 -0.808 11.505 1.962 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.830 12.878 1.391 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.558 10.915 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.965 10.679 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.203 8.413 -0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.118 9.053 -1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.565 10.140 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.429 11.343 -0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.351 10.726 0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.379 9.495 1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.409 11.482 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.212 11.249 2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.627 13.569 2.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.110 12.955 0.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.769 13.071 0.988 1.00 0.00 H new ATOM 171 N GLY A 12 -3.581 8.586 -3.727 1.00 0.00 N ATOM 172 CA GLY A 12 -3.856 7.648 -4.798 1.00 0.00 C ATOM 173 C GLY A 12 -4.467 6.345 -4.301 1.00 0.00 C ATOM 174 O GLY A 12 -4.148 5.887 -3.202 1.00 0.00 O ATOM 0 H GLY A 12 -4.383 9.136 -3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.534 8.111 -5.515 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.930 7.430 -5.330 1.00 0.00 H new ATOM 178 N PRO A 13 -5.341 5.711 -5.101 1.00 0.00 N ATOM 179 CA PRO A 13 -6.034 4.472 -4.715 1.00 0.00 C ATOM 180 C PRO A 13 -5.105 3.255 -4.664 1.00 0.00 C ATOM 181 O PRO A 13 -3.886 3.377 -4.800 1.00 0.00 O ATOM 182 CB PRO A 13 -7.079 4.280 -5.823 1.00 0.00 C ATOM 183 CG PRO A 13 -7.106 5.562 -6.583 1.00 0.00 C ATOM 184 CD PRO A 13 -5.736 6.146 -6.447 1.00 0.00 C ATOM 0 HA PRO A 13 -6.453 4.554 -3.712 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.812 3.446 -6.472 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.059 4.055 -5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.356 5.391 -7.630 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.861 6.238 -6.182 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.056 5.770 -7.211 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.747 7.232 -6.536 1.00 0.00 H new ATOM 192 N CYS A 14 -5.697 2.081 -4.473 1.00 0.00 N ATOM 193 CA CYS A 14 -4.939 0.838 -4.386 1.00 0.00 C ATOM 194 C CYS A 14 -5.836 -0.362 -4.704 1.00 0.00 C ATOM 195 O CYS A 14 -5.968 -0.751 -5.865 1.00 0.00 O ATOM 196 CB CYS A 14 -4.311 0.677 -2.995 1.00 0.00 C ATOM 197 SG CYS A 14 -2.497 0.455 -2.989 1.00 0.00 S ATOM 0 H CYS A 14 -6.706 1.964 -4.375 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.137 0.880 -5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.557 1.555 -2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.769 -0.181 -2.503 1.00 0.00 H new ATOM 202 N ILE A 15 -6.480 -0.916 -3.674 1.00 0.00 N ATOM 203 CA ILE A 15 -7.315 -2.111 -3.817 1.00 0.00 C ATOM 204 C ILE A 15 -8.387 -2.147 -2.726 1.00 0.00 C ATOM 205 O ILE A 15 -8.128 -1.768 -1.583 1.00 0.00 O ATOM 206 CB ILE A 15 -6.482 -3.408 -3.719 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.628 -3.376 -2.453 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.616 -3.610 -4.957 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.712 -4.559 -2.311 1.00 0.00 C ATOM 0 H ILE A 15 -6.438 -0.551 -2.722 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.776 -2.057 -4.803 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.166 -4.255 -3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.031 -2.464 -2.451 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.284 -3.330 -1.584 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.043 -4.532 -4.854 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.252 -3.675 -5.840 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.932 -2.768 -5.064 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.138 -4.466 -1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.302 -5.475 -2.280 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.030 -4.595 -3.161 1.00 0.00 H new ATOM 221 N PRO A 16 -9.596 -2.618 -3.043 1.00 0.00 N ATOM 222 CA PRO A 16 -10.719 -2.599 -2.109 1.00 0.00 C ATOM 223 C PRO A 16 -10.813 -3.851 -1.230 1.00 0.00 C ATOM 224 O PRO A 16 -11.659 -3.923 -0.343 1.00 0.00 O ATOM 225 CB PRO A 16 -11.916 -2.518 -3.051 1.00 0.00 C ATOM 226 CG PRO A 16 -11.493 -3.266 -4.276 1.00 0.00 C ATOM 227 CD PRO A 16 -9.984 -3.195 -4.345 1.00 0.00 C ATOM 0 HA PRO A 16 -10.638 -1.783 -1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.803 -2.965 -2.602 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.164 -1.483 -3.286 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.828 -4.302 -4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.940 -2.827 -5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.544 -4.181 -4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.651 -2.571 -5.174 1.00 0.00 H new ATOM 235 N ASP A 17 -9.935 -4.823 -1.460 1.00 0.00 N ATOM 236 CA ASP A 17 -10.037 -6.123 -0.788 1.00 0.00 C ATOM 237 C ASP A 17 -9.608 -6.054 0.681 1.00 0.00 C ATOM 238 O ASP A 17 -9.963 -6.916 1.479 1.00 0.00 O ATOM 239 CB ASP A 17 -9.199 -7.176 -1.517 1.00 0.00 C ATOM 240 CG ASP A 17 -9.554 -7.304 -2.984 1.00 0.00 C ATOM 241 OD1 ASP A 17 -10.373 -8.176 -3.334 1.00 0.00 O ATOM 242 OD2 ASP A 17 -9.005 -6.535 -3.800 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.147 -4.740 -2.103 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.089 -6.408 -0.817 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.144 -6.919 -1.425 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.336 -8.142 -1.030 1.00 0.00 H new ATOM 247 N GLY A 18 -8.833 -5.029 1.028 1.00 0.00 N ATOM 248 CA GLY A 18 -8.485 -4.784 2.425 1.00 0.00 C ATOM 249 C GLY A 18 -7.408 -5.701 2.969 1.00 0.00 C ATOM 250 O GLY A 18 -7.402 -6.038 4.147 1.00 0.00 O ATOM 0 H GLY A 18 -8.437 -4.360 0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.153 -3.751 2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.381 -4.893 3.035 1.00 0.00 H new ATOM 254 N ASN A 19 -6.471 -6.037 2.117 1.00 0.00 N ATOM 255 CA ASN A 19 -5.440 -7.019 2.398 1.00 0.00 C ATOM 256 C ASN A 19 -4.081 -6.351 2.349 1.00 0.00 C ATOM 257 O ASN A 19 -3.071 -6.997 2.086 1.00 0.00 O ATOM 258 CB ASN A 19 -5.504 -8.067 1.299 1.00 0.00 C ATOM 259 CG ASN A 19 -5.314 -7.403 -0.043 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.334 -6.677 -0.477 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -4.260 -7.500 -0.661 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.398 -5.628 1.185 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.590 -7.463 3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.733 -8.821 1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.464 -8.582 1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.501 -8.071 -0.288 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.142 -7.010 -1.548 1.00 0.00 H new ATOM 268 N CYS A 20 -4.093 -5.044 2.607 1.00 0.00 N ATOM 269 CA CYS A 20 -3.017 -4.152 2.241 1.00 0.00 C ATOM 270 C CYS A 20 -1.628 -4.754 2.365 1.00 0.00 C ATOM 271 O CYS A 20 -0.920 -4.851 1.361 1.00 0.00 O ATOM 272 CB CYS A 20 -3.104 -2.832 3.022 1.00 0.00 C ATOM 273 SG CYS A 20 -3.116 -2.951 4.833 1.00 0.00 S ATOM 0 H CYS A 20 -4.865 -4.578 3.083 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.160 -3.957 1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.260 -2.207 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.010 -2.312 2.710 1.00 0.00 H new ATOM 278 N ASN A 21 -1.250 -5.165 3.572 1.00 0.00 N ATOM 279 CA ASN A 21 0.098 -5.663 3.823 1.00 0.00 C ATOM 280 C ASN A 21 0.463 -6.803 2.887 1.00 0.00 C ATOM 281 O ASN A 21 1.478 -6.735 2.194 1.00 0.00 O ATOM 282 CB ASN A 21 0.264 -6.113 5.276 1.00 0.00 C ATOM 283 CG ASN A 21 0.507 -4.973 6.237 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.131 -3.915 5.762 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 0.133 -5.044 7.406 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.858 -5.163 4.391 1.00 0.00 H new ATOM 0 HA ASN A 21 0.778 -4.833 3.632 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.631 -6.653 5.585 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.097 -6.814 5.338 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.348 -5.880 7.738 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.303 -4.267 8.044 1.00 0.00 H new ATOM 292 N LYS A 22 -0.369 -7.834 2.834 1.00 0.00 N ATOM 293 CA LYS A 22 -0.045 -8.997 2.025 1.00 0.00 C ATOM 294 C LYS A 22 -0.059 -8.675 0.534 1.00 0.00 C ATOM 295 O LYS A 22 0.627 -9.333 -0.242 1.00 0.00 O ATOM 296 CB LYS A 22 -0.947 -10.202 2.342 1.00 0.00 C ATOM 297 CG LYS A 22 -2.435 -9.903 2.499 1.00 0.00 C ATOM 298 CD LYS A 22 -3.211 -11.200 2.695 1.00 0.00 C ATOM 299 CE LYS A 22 -4.699 -10.977 2.931 1.00 0.00 C ATOM 300 NZ LYS A 22 -4.967 -10.191 4.165 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.257 -7.888 3.332 1.00 0.00 H new ATOM 0 HA LYS A 22 0.973 -9.281 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.827 -10.939 1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.591 -10.665 3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.593 -9.243 3.352 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.804 -9.379 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.079 -11.831 1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.792 -11.742 3.543 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.126 -10.458 2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.201 -11.942 3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.993 -10.139 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.511 -10.654 4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.584 -9.230 4.055 1.00 0.00 H new ATOM 314 N HIS A 23 -0.799 -7.650 0.124 1.00 0.00 N ATOM 315 CA HIS A 23 -0.767 -7.238 -1.276 1.00 0.00 C ATOM 316 C HIS A 23 0.638 -6.814 -1.658 1.00 0.00 C ATOM 317 O HIS A 23 1.267 -7.422 -2.521 1.00 0.00 O ATOM 318 CB HIS A 23 -1.738 -6.097 -1.572 1.00 0.00 C ATOM 319 CG HIS A 23 -1.714 -5.667 -3.013 1.00 0.00 C ATOM 320 ND1 HIS A 23 -2.367 -6.353 -4.014 1.00 0.00 N ATOM 321 CD2 HIS A 23 -1.106 -4.618 -3.618 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.161 -5.748 -5.168 1.00 0.00 C ATOM 323 NE2 HIS A 23 -1.400 -4.692 -4.956 1.00 0.00 N ATOM 0 H HIS A 23 -1.414 -7.100 0.724 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.078 -8.098 -1.869 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.748 -6.409 -1.308 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.492 -5.244 -0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.502 -3.863 -3.136 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.550 -6.064 -6.125 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.082 -4.037 -5.670 1.00 0.00 H new ATOM 332 N CYS A 24 1.141 -5.788 -0.999 1.00 0.00 N ATOM 333 CA CYS A 24 2.464 -5.297 -1.304 1.00 0.00 C ATOM 334 C CYS A 24 3.496 -6.368 -1.015 1.00 0.00 C ATOM 335 O CYS A 24 4.212 -6.795 -1.895 1.00 0.00 O ATOM 336 CB CYS A 24 2.815 -4.072 -0.466 1.00 0.00 C ATOM 337 SG CYS A 24 2.127 -2.457 -0.982 1.00 0.00 S ATOM 0 H CYS A 24 0.656 -5.284 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 24 2.470 -5.026 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.491 -4.262 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.901 -3.981 -0.444 1.00 0.00 H new ATOM 342 N ARG A 25 3.511 -6.837 0.219 1.00 0.00 N ATOM 343 CA ARG A 25 4.629 -7.610 0.748 1.00 0.00 C ATOM 344 C ARG A 25 4.726 -9.008 0.156 1.00 0.00 C ATOM 345 O ARG A 25 5.821 -9.543 -0.004 1.00 0.00 O ATOM 346 CB ARG A 25 4.487 -7.685 2.259 1.00 0.00 C ATOM 347 CG ARG A 25 4.392 -6.315 2.883 1.00 0.00 C ATOM 348 CD ARG A 25 5.724 -5.587 2.824 1.00 0.00 C ATOM 349 NE ARG A 25 6.444 -5.717 4.097 1.00 0.00 N ATOM 350 CZ ARG A 25 7.762 -5.888 4.226 1.00 0.00 C ATOM 351 NH1 ARG A 25 8.554 -5.875 3.167 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 8.290 -6.045 5.433 1.00 0.00 N ATOM 0 H ARG A 25 2.752 -6.695 0.885 1.00 0.00 H new ATOM 0 HA ARG A 25 5.552 -7.102 0.467 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.597 -8.262 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.341 -8.217 2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.632 -5.729 2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.071 -6.407 3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.330 -5.993 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.558 -4.533 2.600 1.00 0.00 H new ATOM 0 HE ARG A 25 5.892 -5.673 4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.160 -5.733 2.237 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.559 -6.007 3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.690 -6.035 6.258 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.296 -6.176 5.536 1.00 0.00 H new ATOM 366 N ASN A 26 3.594 -9.599 -0.167 1.00 0.00 N ATOM 367 CA ASN A 26 3.590 -10.968 -0.675 1.00 0.00 C ATOM 368 C ASN A 26 3.747 -10.971 -2.183 1.00 0.00 C ATOM 369 O ASN A 26 4.440 -11.814 -2.744 1.00 0.00 O ATOM 370 CB ASN A 26 2.310 -11.715 -0.281 1.00 0.00 C ATOM 371 CG ASN A 26 2.276 -12.131 1.182 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.994 -11.413 2.024 1.00 0.00 O flip ATOM 373 ND2 ASN A 26 1.613 -13.101 1.548 1.00 0.00 N flip ATOM 0 H ASN A 26 2.674 -9.166 -0.091 1.00 0.00 H new ATOM 0 HA ASN A 26 4.435 -11.488 -0.223 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.449 -11.080 -0.490 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.210 -12.603 -0.905 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.070 -13.633 0.868 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.607 -13.373 2.531 1.00 0.00 H new ATOM 380 N ASN A 27 3.110 -10.012 -2.838 1.00 0.00 N ATOM 381 CA ASN A 27 3.121 -9.965 -4.290 1.00 0.00 C ATOM 382 C ASN A 27 4.336 -9.212 -4.820 1.00 0.00 C ATOM 383 O ASN A 27 5.073 -9.730 -5.659 1.00 0.00 O ATOM 384 CB ASN A 27 1.835 -9.329 -4.825 1.00 0.00 C ATOM 385 CG ASN A 27 0.588 -10.072 -4.386 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.130 -10.997 -5.056 1.00 0.00 O ATOM 387 ND2 ASN A 27 0.023 -9.661 -3.264 1.00 0.00 N ATOM 0 H ASN A 27 2.583 -9.262 -2.390 1.00 0.00 H new ATOM 0 HA ASN A 27 3.180 -10.994 -4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.776 -8.296 -4.483 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.873 -9.303 -5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.825 -10.115 -2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.435 -8.890 -2.738 1.00 0.00 H new ATOM 394 N GLU A 28 4.562 -7.999 -4.323 1.00 0.00 N ATOM 395 CA GLU A 28 5.588 -7.135 -4.899 1.00 0.00 C ATOM 396 C GLU A 28 6.778 -6.923 -3.956 1.00 0.00 C ATOM 397 O GLU A 28 7.859 -6.527 -4.394 1.00 0.00 O ATOM 398 CB GLU A 28 4.969 -5.789 -5.290 1.00 0.00 C ATOM 399 CG GLU A 28 5.837 -4.954 -6.217 1.00 0.00 C ATOM 400 CD GLU A 28 6.234 -5.695 -7.475 1.00 0.00 C ATOM 401 OE1 GLU A 28 7.376 -5.501 -7.946 1.00 0.00 O ATOM 402 OE2 GLU A 28 5.410 -6.475 -8.003 1.00 0.00 O1- ATOM 0 H GLU A 28 4.057 -7.596 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 28 5.977 -7.635 -5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.009 -5.969 -5.773 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.768 -5.217 -4.384 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.300 -4.046 -6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.736 -4.644 -5.684 1.00 0.00 H new ATOM 409 N HIS A 29 6.563 -7.170 -2.655 1.00 0.00 N ATOM 410 CA HIS A 29 7.618 -7.156 -1.656 1.00 0.00 C ATOM 411 C HIS A 29 8.072 -5.723 -1.391 1.00 0.00 C ATOM 412 O HIS A 29 9.266 -5.441 -1.296 1.00 0.00 O ATOM 413 CB HIS A 29 8.800 -8.041 -2.090 1.00 0.00 C ATOM 414 CG HIS A 29 9.717 -8.438 -0.969 1.00 0.00 C ATOM 415 ND1 HIS A 29 10.612 -7.572 -0.380 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.866 -9.620 -0.327 1.00 0.00 C ATOM 417 CE1 HIS A 29 11.270 -8.202 0.572 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.837 -9.446 0.625 1.00 0.00 N ATOM 0 H HIS A 29 5.642 -7.386 -2.274 1.00 0.00 H new ATOM 0 HA HIS A 29 7.222 -7.569 -0.728 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.410 -8.943 -2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.378 -7.510 -2.846 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.745 -6.595 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.321 -10.531 -0.527 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.035 -7.772 1.202 1.00 0.00 H new ATOM 427 N LEU A 30 7.110 -4.808 -1.276 1.00 0.00 N ATOM 428 CA LEU A 30 7.437 -3.419 -0.969 1.00 0.00 C ATOM 429 C LEU A 30 7.835 -3.299 0.494 1.00 0.00 C ATOM 430 O LEU A 30 7.908 -4.303 1.188 1.00 0.00 O ATOM 431 CB LEU A 30 6.286 -2.460 -1.272 1.00 0.00 C ATOM 432 CG LEU A 30 5.624 -2.608 -2.641 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.790 -1.376 -2.943 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.661 -2.829 -3.729 1.00 0.00 C ATOM 0 H LEU A 30 6.115 -5.000 -1.389 1.00 0.00 H new ATOM 0 HA LEU A 30 8.269 -3.134 -1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.521 -2.591 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.658 -1.439 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 30 4.974 -3.483 -2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.320 -1.486 -3.920 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.020 -1.262 -2.180 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.431 -0.494 -2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.161 -2.931 -4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.341 -1.978 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.225 -3.737 -3.515 1.00 0.00 H new ATOM 446 N LEU A 31 8.067 -2.090 0.972 1.00 0.00 N ATOM 447 CA LEU A 31 8.693 -1.923 2.272 1.00 0.00 C ATOM 448 C LEU A 31 7.729 -1.931 3.434 1.00 0.00 C ATOM 449 O LEU A 31 7.871 -2.727 4.361 1.00 0.00 O ATOM 450 CB LEU A 31 9.493 -0.638 2.290 1.00 0.00 C ATOM 451 CG LEU A 31 10.679 -0.729 1.398 1.00 0.00 C ATOM 452 CD1 LEU A 31 10.289 -0.574 -0.036 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.733 0.273 1.777 1.00 0.00 C ATOM 0 H LEU A 31 7.836 -1.222 0.489 1.00 0.00 H new ATOM 0 HA LEU A 31 9.338 -2.791 2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.860 0.192 1.974 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.817 -0.422 3.308 1.00 0.00 H new ATOM 0 HG LEU A 31 11.106 -1.723 1.527 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.177 -0.645 -0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.587 -1.362 -0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.818 0.398 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.585 0.177 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.322 1.280 1.701 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.058 0.090 2.801 1.00 0.00 H new ATOM 465 N SER A 32 6.739 -1.070 3.381 1.00 0.00 N ATOM 466 CA SER A 32 5.749 -1.044 4.472 1.00 0.00 C ATOM 467 C SER A 32 4.568 -1.920 4.108 1.00 0.00 C ATOM 468 O SER A 32 3.852 -2.437 4.964 1.00 0.00 O ATOM 469 CB SER A 32 5.278 0.375 4.770 1.00 0.00 C ATOM 470 OG SER A 32 4.593 0.446 6.008 1.00 0.00 O ATOM 0 H SER A 32 6.586 -0.396 2.631 1.00 0.00 H new ATOM 0 HA SER A 32 6.227 -1.428 5.373 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.136 1.048 4.788 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.622 0.717 3.970 1.00 0.00 H new ATOM 0 HG SER A 32 3.670 0.739 5.855 1.00 0.00 H new ATOM 476 N GLY A 33 4.395 -2.090 2.815 1.00 0.00 N ATOM 477 CA GLY A 33 3.469 -3.052 2.289 1.00 0.00 C ATOM 478 C GLY A 33 1.996 -2.771 2.528 1.00 0.00 C ATOM 479 O GLY A 33 1.170 -3.560 2.113 1.00 0.00 O ATOM 0 H GLY A 33 4.897 -1.560 2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.632 -3.131 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.706 -4.025 2.720 1.00 0.00 H new ATOM 483 N ARG A 34 1.644 -1.669 3.158 1.00 0.00 N ATOM 484 CA ARG A 34 0.241 -1.400 3.450 1.00 0.00 C ATOM 485 C ARG A 34 -0.510 -0.818 2.220 1.00 0.00 C ATOM 486 O ARG A 34 -0.738 0.374 2.150 1.00 0.00 O ATOM 487 CB ARG A 34 0.184 -0.441 4.650 1.00 0.00 C ATOM 488 CG ARG A 34 -0.442 -1.024 5.903 1.00 0.00 C ATOM 489 CD ARG A 34 -0.600 0.028 6.998 1.00 0.00 C ATOM 490 NE ARG A 34 -1.450 -0.454 8.088 1.00 0.00 N ATOM 491 CZ ARG A 34 -1.194 -0.269 9.384 1.00 0.00 C ATOM 492 NH1 ARG A 34 -0.078 0.334 9.771 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -2.053 -0.708 10.295 1.00 0.00 N ATOM 0 H ARG A 34 2.295 -0.951 3.476 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.266 -2.334 3.692 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.197 -0.115 4.885 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.377 0.447 4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.417 -1.446 5.660 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.176 -1.843 6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.381 0.295 7.391 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.031 0.935 6.573 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.296 -0.967 7.839 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.593 0.661 9.075 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.109 0.471 10.764 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.906 -1.185 10.003 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.860 -0.568 11.287 1.00 0.00 H new ATOM 507 N CYS A 35 -0.841 -1.642 1.217 1.00 0.00 N ATOM 508 CA CYS A 35 -1.676 -1.173 0.082 1.00 0.00 C ATOM 509 C CYS A 35 -3.169 -1.553 0.168 1.00 0.00 C ATOM 510 O CYS A 35 -3.524 -2.711 -0.027 1.00 0.00 O ATOM 511 CB CYS A 35 -1.095 -1.655 -1.253 1.00 0.00 C ATOM 512 SG CYS A 35 -2.246 -1.536 -2.674 1.00 0.00 S ATOM 0 H CYS A 35 -0.555 -2.619 1.159 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.643 -0.085 0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.201 -1.072 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.780 -2.693 -1.143 1.00 0.00 H new ATOM 517 N ARG A 36 -4.048 -0.576 0.419 1.00 0.00 N ATOM 518 CA ARG A 36 -5.494 -0.767 0.215 1.00 0.00 C ATOM 519 C ARG A 36 -6.192 0.575 0.031 1.00 0.00 C ATOM 520 O ARG A 36 -5.624 1.618 0.338 1.00 0.00 O ATOM 521 CB ARG A 36 -6.178 -1.602 1.325 1.00 0.00 C ATOM 522 CG ARG A 36 -6.040 -1.091 2.750 1.00 0.00 C ATOM 523 CD ARG A 36 -6.401 -2.196 3.743 1.00 0.00 C ATOM 524 NE ARG A 36 -6.410 -1.750 5.135 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.640 -2.556 6.178 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.936 -3.838 5.989 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.582 -2.078 7.411 1.00 0.00 N ATOM 0 H ARG A 36 -3.789 0.349 0.761 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.596 -1.353 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.240 -1.673 1.091 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.775 -2.614 1.286 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.019 -0.753 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.691 -0.230 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.384 -2.593 3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.690 -3.015 3.637 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.230 -0.764 5.323 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.989 -4.215 5.043 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.110 -4.445 6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.362 -1.094 7.567 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.758 -2.693 8.205 1.00 0.00 H new ATOM 541 N ASP A 37 -7.417 0.521 -0.485 1.00 0.00 N ATOM 542 CA ASP A 37 -8.137 1.714 -0.940 1.00 0.00 C ATOM 543 C ASP A 37 -9.421 1.936 -0.155 1.00 0.00 C ATOM 544 O ASP A 37 -9.619 3.001 0.432 1.00 0.00 O ATOM 545 CB ASP A 37 -8.466 1.585 -2.428 1.00 0.00 C ATOM 546 CG ASP A 37 -9.467 2.620 -2.903 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.053 3.744 -3.245 1.00 0.00 O ATOM 548 OD2 ASP A 37 -10.676 2.304 -2.954 1.00 0.00 O1- ATOM 0 H ASP A 37 -7.940 -0.347 -0.601 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.488 2.574 -0.773 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.548 1.682 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.862 0.588 -2.622 1.00 0.00 H new ATOM 553 N ASP A 38 -10.310 0.942 -0.176 1.00 0.00 N ATOM 554 CA ASP A 38 -11.536 1.002 0.618 1.00 0.00 C ATOM 555 C ASP A 38 -11.171 1.175 2.077 1.00 0.00 C ATOM 556 O ASP A 38 -11.794 1.942 2.811 1.00 0.00 O ATOM 557 CB ASP A 38 -12.376 -0.263 0.436 1.00 0.00 C ATOM 558 CG ASP A 38 -13.610 -0.260 1.319 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.649 -1.031 2.295 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.547 0.518 1.040 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.205 0.092 -0.730 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.132 1.849 0.279 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.678 -0.350 -0.608 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.768 -1.138 0.666 1.00 0.00 H new ATOM 565 N PHE A 39 -10.139 0.454 2.471 1.00 0.00 N ATOM 566 CA PHE A 39 -9.516 0.630 3.759 1.00 0.00 C ATOM 567 C PHE A 39 -8.211 1.366 3.512 1.00 0.00 C ATOM 568 O PHE A 39 -7.751 1.406 2.378 1.00 0.00 O ATOM 569 CB PHE A 39 -9.257 -0.723 4.404 1.00 0.00 C ATOM 570 CG PHE A 39 -10.424 -1.668 4.348 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.404 -1.631 5.324 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.539 -2.597 3.319 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.478 -2.497 5.280 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.614 -3.465 3.272 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.584 -3.414 4.254 1.00 0.00 C ATOM 0 H PHE A 39 -9.710 -0.274 1.899 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.156 1.195 4.437 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.403 -1.189 3.913 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.979 -0.568 5.447 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.328 -0.916 6.130 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.782 -2.641 2.550 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.236 -2.457 6.049 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.695 -4.182 2.468 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.425 -4.091 4.219 1.00 0.00 H new ATOM 585 N ARG A 40 -7.594 1.933 4.526 1.00 0.00 N ATOM 586 CA ARG A 40 -6.462 2.809 4.269 1.00 0.00 C ATOM 587 C ARG A 40 -5.186 2.262 4.898 1.00 0.00 C ATOM 588 O ARG A 40 -5.099 2.067 6.108 1.00 0.00 O ATOM 589 CB ARG A 40 -6.777 4.206 4.803 1.00 0.00 C ATOM 590 CG ARG A 40 -8.056 4.787 4.225 1.00 0.00 C ATOM 591 CD ARG A 40 -8.432 6.100 4.885 1.00 0.00 C ATOM 592 NE ARG A 40 -9.718 6.594 4.400 1.00 0.00 N ATOM 593 CZ ARG A 40 -10.415 7.566 4.986 1.00 0.00 C ATOM 594 NH1 ARG A 40 -9.950 8.155 6.081 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -11.582 7.942 4.483 1.00 0.00 N ATOM 0 H ARG A 40 -7.843 1.812 5.508 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.293 2.863 3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.862 4.163 5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.946 4.873 4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.932 4.942 3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.869 4.072 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.477 5.965 5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.658 6.842 4.688 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.107 6.168 3.559 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.056 7.864 6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.487 8.899 6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.947 7.487 3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.115 8.686 4.933 1.00 0.00 H new ATOM 609 N CYS A 41 -4.195 2.022 4.051 1.00 0.00 N ATOM 610 CA CYS A 41 -2.906 1.502 4.483 1.00 0.00 C ATOM 611 C CYS A 41 -1.710 2.296 3.879 1.00 0.00 C ATOM 612 O CYS A 41 -1.801 2.782 2.750 1.00 0.00 O ATOM 613 CB CYS A 41 -2.869 0.019 4.134 1.00 0.00 C ATOM 614 SG CYS A 41 -3.634 -1.062 5.394 1.00 0.00 S ATOM 0 H CYS A 41 -4.262 2.182 3.046 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.796 1.627 5.560 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.379 -0.132 3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.832 -0.284 3.992 1.00 0.00 H new ATOM 619 N TRP A 42 -0.601 2.428 4.637 1.00 0.00 N ATOM 620 CA TRP A 42 0.650 3.065 4.146 1.00 0.00 C ATOM 621 C TRP A 42 1.643 2.037 3.551 1.00 0.00 C ATOM 622 O TRP A 42 2.304 1.313 4.296 1.00 0.00 O ATOM 623 CB TRP A 42 1.388 3.765 5.301 1.00 0.00 C ATOM 624 CG TRP A 42 0.668 4.907 5.954 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.231 4.833 6.977 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.824 6.301 5.658 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.657 6.094 7.321 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.028 7.011 6.522 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.592 7.019 4.739 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.132 8.401 6.493 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.489 8.393 4.708 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.632 9.074 5.578 1.00 0.00 C ATOM 0 H TRP A 42 -0.542 2.100 5.601 1.00 0.00 H new ATOM 0 HA TRP A 42 0.340 3.771 3.375 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.612 3.020 6.065 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.342 4.133 4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.560 3.918 7.448 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.333 6.311 8.053 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.258 6.505 4.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.791 8.927 7.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.081 8.954 3.999 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.572 10.151 5.527 1.00 0.00 H new ATOM 643 N CYS A 43 1.785 1.960 2.233 1.00 0.00 N ATOM 644 CA CYS A 43 2.815 1.084 1.662 1.00 0.00 C ATOM 645 C CYS A 43 4.035 1.924 1.284 1.00 0.00 C ATOM 646 O CYS A 43 3.908 2.960 0.621 1.00 0.00 O ATOM 647 CB CYS A 43 2.288 0.264 0.456 1.00 0.00 C ATOM 648 SG CYS A 43 3.379 -1.088 -0.107 1.00 0.00 S ATOM 0 H CYS A 43 1.223 2.473 1.554 1.00 0.00 H new ATOM 0 HA CYS A 43 3.104 0.352 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.320 -0.160 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.120 0.944 -0.379 1.00 0.00 H new ATOM 653 N THR A 44 5.208 1.501 1.748 1.00 0.00 N ATOM 654 CA THR A 44 6.436 2.216 1.477 1.00 0.00 C ATOM 655 C THR A 44 7.126 1.573 0.301 1.00 0.00 C ATOM 656 O THR A 44 7.243 0.344 0.273 1.00 0.00 O ATOM 657 CB THR A 44 7.400 2.175 2.682 1.00 0.00 C ATOM 658 OG1 THR A 44 6.793 2.720 3.848 1.00 0.00 O ATOM 659 CG2 THR A 44 8.674 2.930 2.378 1.00 0.00 C ATOM 0 H THR A 44 5.326 0.662 2.315 1.00 0.00 H new ATOM 0 HA THR A 44 6.180 3.255 1.271 1.00 0.00 H new ATOM 0 HB THR A 44 7.640 1.128 2.869 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.334 2.495 4.634 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.337 2.887 3.242 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.168 2.478 1.518 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.436 3.970 2.155 1.00 0.00 H new ATOM 667 N ASN A 45 7.563 2.387 -0.655 1.00 0.00 N ATOM 668 CA ASN A 45 8.290 1.891 -1.810 1.00 0.00 C ATOM 669 C ASN A 45 9.240 2.957 -2.342 1.00 0.00 C ATOM 670 O ASN A 45 9.386 4.027 -1.754 1.00 0.00 O ATOM 671 CB ASN A 45 7.324 1.463 -2.911 1.00 0.00 C ATOM 672 CG ASN A 45 7.923 0.411 -3.816 1.00 0.00 C ATOM 673 OD1 ASN A 45 8.672 -0.506 -3.231 1.00 0.00 O flip ATOM 674 ND2 ASN A 45 7.694 0.406 -5.021 1.00 0.00 N flip ATOM 0 H ASN A 45 7.423 3.397 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 45 8.872 1.024 -1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.410 1.075 -2.460 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.043 2.333 -3.504 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.110 1.134 -5.432 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.088 -0.326 -5.612 1.00 0.00 H new ATOM 681 N ARG A 46 9.894 2.658 -3.446 1.00 0.00 N ATOM 682 CA ARG A 46 10.903 3.541 -3.997 1.00 0.00 C ATOM 683 C ARG A 46 10.306 4.374 -5.121 1.00 0.00 C ATOM 684 O ARG A 46 9.820 3.828 -6.111 1.00 0.00 O ATOM 685 CB ARG A 46 12.074 2.708 -4.514 1.00 0.00 C ATOM 686 CG ARG A 46 12.524 1.635 -3.539 1.00 0.00 C ATOM 687 CD ARG A 46 13.213 0.494 -4.261 1.00 0.00 C ATOM 688 NE ARG A 46 13.609 -0.581 -3.352 1.00 0.00 N ATOM 689 CZ ARG A 46 13.794 -1.844 -3.735 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.624 -2.189 -5.007 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.155 -2.761 -2.847 1.00 0.00 N ATOM 0 H ARG A 46 9.743 1.804 -3.983 1.00 0.00 H new ATOM 0 HA ARG A 46 11.261 4.217 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.789 2.238 -5.455 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.914 3.369 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.204 2.068 -2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.663 1.254 -2.990 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.545 0.094 -5.024 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.095 0.874 -4.777 1.00 0.00 H new ATOM 0 HE ARG A 46 13.752 -0.351 -2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.351 -1.486 -5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.767 -3.157 -5.296 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.291 -2.500 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.296 -3.728 -3.141 1.00 0.00 H new ATOM 705 N CYS A 47 10.317 5.686 -4.959 1.00 0.00 N ATOM 706 CA CYS A 47 9.752 6.580 -5.956 1.00 0.00 C ATOM 707 C CYS A 47 10.861 7.197 -6.802 1.00 0.00 C ATOM 708 O CYS A 47 10.772 7.131 -8.047 1.00 0.00 O ATOM 709 CB CYS A 47 8.893 7.667 -5.291 1.00 0.00 C ATOM 710 SG CYS A 47 9.805 8.817 -4.202 1.00 0.00 S ATOM 711 OXT CYS A 47 11.846 7.703 -6.220 1.00 0.00 O ATOM 0 H CYS A 47 10.712 6.157 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 47 9.103 6.001 -6.613 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.398 8.245 -6.071 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.110 7.183 -4.708 1.00 0.00 H new