USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 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 35 GLN : amide:sc= 0.789 K(o=1.7,f=-1.8) USER MOD Set 1.2: A 37 LYS NZ :NH3+ -170:sc= 0.9 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.225 K(o=0.22,f=-8.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -0.564 (180deg=-1.41!) USER MOD Single : A 26 GLN : amide:sc= -0.0854 X(o=-0.085,f=-0.085) USER MOD Single : A 39 SER OG : rot -107:sc= 0.148 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 166:sc=-0.00204 (180deg=-0.335) USER MOD Single : A 58 THR OG1 : rot 100:sc= -0.237 USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 61 SER OG : rot -135:sc= 1.57 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.0498 USER MOD Single : A 68 HIS : no HD1:sc= -0.126 K(o=-0.13,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.343 2.589 3.161 1.00 1.00 N ATOM 32 CA GLU A 3 -18.066 2.598 3.853 1.00 1.00 C ATOM 33 C GLU A 3 -17.108 1.590 3.215 1.00 1.00 C ATOM 34 O GLU A 3 -17.518 0.495 2.835 1.00 1.00 O ATOM 35 CB GLU A 3 -18.248 2.313 5.345 1.00 1.00 C ATOM 36 CG GLU A 3 -16.914 2.406 6.088 1.00 1.00 C ATOM 37 CD GLU A 3 -16.304 3.802 5.946 1.00 1.00 C ATOM 38 OE1 GLU A 3 -16.706 4.665 6.815 1.00 1.00 O ATOM 39 OE2 GLU A 3 -15.487 4.032 5.041 1.00 1.00 O ATOM 0 HA GLU A 3 -17.631 3.593 3.757 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.956 3.024 5.771 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -18.675 1.319 5.480 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -17.064 2.176 7.143 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.222 1.661 5.695 1.00 1.00 H new ATOM 46 N CYS A 4 -15.851 1.996 3.117 1.00 1.00 N ATOM 47 CA CYS A 4 -14.866 1.214 2.389 1.00 1.00 C ATOM 48 C CYS A 4 -13.697 0.918 3.330 1.00 1.00 C ATOM 49 O CYS A 4 -13.280 1.784 4.099 1.00 1.00 O ATOM 50 CB CYS A 4 -14.408 1.926 1.115 1.00 1.00 C ATOM 51 SG CYS A 4 -15.738 2.268 -0.094 1.00 1.00 S ATOM 0 H CYS A 4 -15.492 2.857 3.530 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.313 0.276 2.061 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -13.937 2.869 1.392 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -13.644 1.318 0.631 1.00 1.00 H new ATOM 56 N ASP A 5 -13.201 -0.306 3.239 1.00 1.00 N ATOM 57 CA ASP A 5 -11.886 -0.624 3.771 1.00 1.00 C ATOM 58 C ASP A 5 -10.820 -0.256 2.737 1.00 1.00 C ATOM 59 O ASP A 5 -9.664 -0.024 3.086 1.00 1.00 O ATOM 60 CB ASP A 5 -11.759 -2.119 4.071 1.00 1.00 C ATOM 61 CG ASP A 5 -12.406 -2.572 5.381 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.825 -1.618 6.141 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.504 -3.776 5.662 1.00 1.00 O ATOM 0 H ASP A 5 -13.686 -1.091 2.804 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.750 -0.059 4.693 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.207 -2.679 3.250 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.701 -2.381 4.096 1.00 1.00 H new ATOM 68 N CYS A 6 -11.247 -0.217 1.483 1.00 1.00 N ATOM 69 CA CYS A 6 -10.338 0.093 0.391 1.00 1.00 C ATOM 70 C CYS A 6 -10.581 1.541 -0.040 1.00 1.00 C ATOM 71 O CYS A 6 -11.480 2.204 0.477 1.00 1.00 O ATOM 72 CB CYS A 6 -10.499 -0.885 -0.773 1.00 1.00 C ATOM 73 SG CYS A 6 -10.236 -2.644 -0.341 1.00 1.00 S ATOM 0 H CYS A 6 -12.210 -0.395 1.198 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.308 -0.015 0.730 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.501 -0.773 -1.187 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -9.797 -0.610 -1.560 1.00 1.00 H new ATOM 78 N SER A 7 -9.766 1.987 -0.984 1.00 1.00 N ATOM 79 CA SER A 7 -9.978 3.285 -1.603 1.00 1.00 C ATOM 80 C SER A 7 -10.890 3.141 -2.823 1.00 1.00 C ATOM 81 O SER A 7 -11.455 4.124 -3.301 1.00 1.00 O ATOM 82 CB SER A 7 -8.649 3.926 -2.007 1.00 1.00 C ATOM 83 OG SER A 7 -7.736 3.994 -0.915 1.00 1.00 O ATOM 0 H SER A 7 -8.958 1.473 -1.336 1.00 1.00 H new ATOM 0 HA SER A 7 -10.458 3.937 -0.873 1.00 1.00 H new ATOM 0 HB2 SER A 7 -8.202 3.352 -2.819 1.00 1.00 H new ATOM 0 HB3 SER A 7 -8.832 4.930 -2.390 1.00 1.00 H new ATOM 0 HG SER A 7 -6.899 4.408 -1.213 1.00 1.00 H new ATOM 89 N SER A 8 -11.005 1.907 -3.293 1.00 1.00 N ATOM 90 CA SER A 8 -11.668 1.647 -4.560 1.00 1.00 C ATOM 91 C SER A 8 -12.505 0.371 -4.461 1.00 1.00 C ATOM 92 O SER A 8 -12.161 -0.545 -3.714 1.00 1.00 O ATOM 93 CB SER A 8 -10.652 1.529 -5.698 1.00 1.00 C ATOM 94 OG SER A 8 -9.905 2.729 -5.873 1.00 1.00 O ATOM 0 H SER A 8 -10.650 1.076 -2.819 1.00 1.00 H new ATOM 0 HA SER A 8 -12.325 2.488 -4.781 1.00 1.00 H new ATOM 0 HB2 SER A 8 -9.970 0.704 -5.491 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.172 1.287 -6.625 1.00 1.00 H new ATOM 0 HG SER A 8 -9.266 2.613 -6.607 1.00 1.00 H new ATOM 100 N PRO A 9 -13.617 0.349 -5.244 1.00 1.00 N ATOM 101 CA PRO A 9 -14.408 -0.861 -5.388 1.00 1.00 C ATOM 102 C PRO A 9 -13.705 -1.871 -6.298 1.00 1.00 C ATOM 103 O PRO A 9 -13.947 -3.073 -6.201 1.00 1.00 O ATOM 104 CB PRO A 9 -15.744 -0.394 -5.940 1.00 1.00 C ATOM 105 CG PRO A 9 -15.495 0.989 -6.520 1.00 1.00 C ATOM 106 CD PRO A 9 -14.148 1.473 -6.010 1.00 1.00 C ATOM 0 HA PRO A 9 -14.545 -1.389 -4.444 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.111 -1.078 -6.705 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.500 -0.358 -5.155 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.500 0.953 -7.609 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.286 1.677 -6.220 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.485 1.740 -6.833 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.256 2.361 -5.387 1.00 1.00 H new ATOM 114 N GLU A 10 -12.849 -1.344 -7.162 1.00 1.00 N ATOM 115 CA GLU A 10 -12.113 -2.184 -8.092 1.00 1.00 C ATOM 116 C GLU A 10 -10.922 -2.837 -7.388 1.00 1.00 C ATOM 117 O GLU A 10 -10.294 -3.743 -7.934 1.00 1.00 O ATOM 118 CB GLU A 10 -11.657 -1.382 -9.312 1.00 1.00 C ATOM 119 CG GLU A 10 -12.855 -0.807 -10.070 1.00 1.00 C ATOM 120 CD GLU A 10 -13.736 -1.925 -10.631 1.00 1.00 C ATOM 121 OE1 GLU A 10 -13.333 -2.613 -11.581 1.00 1.00 O ATOM 122 OE2 GLU A 10 -14.876 -2.068 -10.045 1.00 1.00 O ATOM 0 H GLU A 10 -12.649 -0.347 -7.237 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.778 -2.972 -8.445 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.000 -0.572 -8.994 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.076 -2.022 -9.976 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.443 -0.176 -9.404 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -12.505 -0.172 -10.884 1.00 1.00 H new ATOM 129 N ASN A 11 -10.646 -2.352 -6.187 1.00 1.00 N ATOM 130 CA ASN A 11 -9.628 -2.961 -5.348 1.00 1.00 C ATOM 131 C ASN A 11 -9.979 -4.432 -5.116 1.00 1.00 C ATOM 132 O ASN A 11 -11.064 -4.745 -4.626 1.00 1.00 O ATOM 133 CB ASN A 11 -9.552 -2.272 -3.985 1.00 1.00 C ATOM 134 CG ASN A 11 -8.280 -2.675 -3.236 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.042 -3.836 -2.944 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.477 -1.657 -2.944 1.00 1.00 N ATOM 0 H ASN A 11 -11.110 -1.543 -5.774 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.668 -2.861 -5.855 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.572 -1.190 -4.119 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.427 -2.536 -3.391 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.602 -1.824 -2.447 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -7.736 -0.709 -3.217 1.00 1.00 H new ATOM 143 N PRO A 12 -9.016 -5.318 -5.486 1.00 1.00 N ATOM 144 CA PRO A 12 -9.282 -6.747 -5.507 1.00 1.00 C ATOM 145 C PRO A 12 -9.313 -7.320 -4.089 1.00 1.00 C ATOM 146 O PRO A 12 -9.766 -8.443 -3.879 1.00 1.00 O ATOM 147 CB PRO A 12 -8.175 -7.341 -6.364 1.00 1.00 C ATOM 148 CG PRO A 12 -7.075 -6.293 -6.406 1.00 1.00 C ATOM 149 CD PRO A 12 -7.654 -4.985 -5.893 1.00 1.00 C ATOM 0 HA PRO A 12 -10.261 -6.986 -5.922 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -7.809 -8.275 -5.937 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -8.536 -7.569 -7.367 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.230 -6.603 -5.791 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -6.702 -6.172 -7.423 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.074 -4.596 -5.056 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.648 -4.218 -6.668 1.00 1.00 H new ATOM 157 N CYS A 13 -8.823 -6.522 -3.152 1.00 1.00 N ATOM 158 CA CYS A 13 -8.865 -6.900 -1.749 1.00 1.00 C ATOM 159 C CYS A 13 -10.304 -6.745 -1.253 1.00 1.00 C ATOM 160 O CYS A 13 -10.710 -7.409 -0.300 1.00 1.00 O ATOM 161 CB CYS A 13 -7.881 -6.080 -0.912 1.00 1.00 C ATOM 162 SG CYS A 13 -6.152 -6.109 -1.513 1.00 1.00 S ATOM 0 H CYS A 13 -8.395 -5.615 -3.337 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.554 -7.939 -1.640 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.224 -5.046 -0.884 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.901 -6.450 0.113 1.00 1.00 H new ATOM 167 N CYS A 14 -11.035 -5.865 -1.921 1.00 1.00 N ATOM 168 CA CYS A 14 -12.415 -5.603 -1.549 1.00 1.00 C ATOM 169 C CYS A 14 -13.324 -6.244 -2.598 1.00 1.00 C ATOM 170 O CYS A 14 -12.924 -6.422 -3.747 1.00 1.00 O ATOM 171 CB CYS A 14 -12.685 -4.105 -1.398 1.00 1.00 C ATOM 172 SG CYS A 14 -12.034 -3.359 0.142 1.00 1.00 S ATOM 0 H CYS A 14 -10.698 -5.324 -2.718 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.622 -6.042 -0.573 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.249 -3.584 -2.250 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.761 -3.938 -1.439 1.00 1.00 H new ATOM 177 N ASP A 15 -14.533 -6.573 -2.166 1.00 1.00 N ATOM 178 CA ASP A 15 -15.630 -6.780 -3.096 1.00 1.00 C ATOM 179 C ASP A 15 -16.238 -5.427 -3.471 1.00 1.00 C ATOM 180 O ASP A 15 -16.250 -4.502 -2.661 1.00 1.00 O ATOM 181 CB ASP A 15 -16.732 -7.635 -2.466 1.00 1.00 C ATOM 182 CG ASP A 15 -17.812 -8.115 -3.437 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.818 -7.426 -3.666 1.00 1.00 O ATOM 184 OD2 ASP A 15 -17.587 -9.265 -3.978 1.00 1.00 O ATOM 0 H ASP A 15 -14.777 -6.701 -1.184 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.235 -7.290 -3.975 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.273 -8.506 -1.998 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.208 -7.060 -1.672 1.00 1.00 H new ATOM 189 N ALA A 16 -16.728 -5.354 -4.699 1.00 1.00 N ATOM 190 CA ALA A 16 -17.179 -4.088 -5.252 1.00 1.00 C ATOM 191 C ALA A 16 -18.450 -3.644 -4.526 1.00 1.00 C ATOM 192 O ALA A 16 -18.680 -2.449 -4.344 1.00 1.00 O ATOM 193 CB ALA A 16 -17.389 -4.236 -6.761 1.00 1.00 C ATOM 0 H ALA A 16 -16.823 -6.152 -5.328 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.427 -3.313 -5.103 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.727 -3.287 -7.176 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.449 -4.524 -7.233 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.140 -5.003 -6.950 1.00 1.00 H new ATOM 199 N ALA A 17 -19.243 -4.629 -4.131 1.00 1.00 N ATOM 200 CA ALA A 17 -20.563 -4.355 -3.590 1.00 1.00 C ATOM 201 C ALA A 17 -20.423 -3.763 -2.187 1.00 1.00 C ATOM 202 O ALA A 17 -21.033 -2.741 -1.877 1.00 1.00 O ATOM 203 CB ALA A 17 -21.395 -5.639 -3.602 1.00 1.00 C ATOM 0 H ALA A 17 -18.997 -5.618 -4.175 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.085 -3.622 -4.205 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.386 -5.434 -3.196 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.490 -6.002 -4.626 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.903 -6.397 -2.993 1.00 1.00 H new ATOM 209 N THR A 18 -19.615 -4.431 -1.376 1.00 1.00 N ATOM 210 CA THR A 18 -19.433 -4.017 0.005 1.00 1.00 C ATOM 211 C THR A 18 -18.409 -2.883 0.092 1.00 1.00 C ATOM 212 O THR A 18 -18.519 -2.008 0.949 1.00 1.00 O ATOM 213 CB THR A 18 -19.042 -5.252 0.820 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.849 -5.717 0.196 1.00 1.00 O ATOM 215 CG2 THR A 18 -20.030 -6.408 0.642 1.00 1.00 C ATOM 0 H THR A 18 -19.080 -5.255 -1.649 1.00 1.00 H new ATOM 0 HA THR A 18 -20.355 -3.612 0.422 1.00 1.00 H new ATOM 0 HB THR A 18 -18.981 -4.985 1.875 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.525 -6.516 0.663 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.706 -7.259 1.241 1.00 1.00 H new ATOM 0 HG22 THR A 18 -21.022 -6.092 0.966 1.00 1.00 H new ATOM 0 HG23 THR A 18 -20.067 -6.697 -0.408 1.00 1.00 H new ATOM 223 N CYS A 19 -17.437 -2.937 -0.806 1.00 1.00 N ATOM 224 CA CYS A 19 -16.290 -2.049 -0.720 1.00 1.00 C ATOM 225 C CYS A 19 -15.440 -2.474 0.479 1.00 1.00 C ATOM 226 O CYS A 19 -14.683 -1.674 1.023 1.00 1.00 O ATOM 227 CB CYS A 19 -16.716 -0.583 -0.626 1.00 1.00 C ATOM 228 SG CYS A 19 -15.525 0.610 -1.337 1.00 1.00 S ATOM 0 H CYS A 19 -17.420 -3.581 -1.596 1.00 1.00 H new ATOM 0 HA CYS A 19 -15.696 -2.130 -1.631 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -17.674 -0.464 -1.133 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -16.877 -0.333 0.423 1.00 1.00 H new ATOM 233 N LYS A 20 -15.596 -3.736 0.855 1.00 1.00 N ATOM 234 CA LYS A 20 -15.040 -4.216 2.108 1.00 1.00 C ATOM 235 C LYS A 20 -14.250 -5.502 1.852 1.00 1.00 C ATOM 236 O LYS A 20 -14.522 -6.219 0.891 1.00 1.00 O ATOM 237 CB LYS A 20 -16.142 -4.370 3.159 1.00 1.00 C ATOM 238 CG LYS A 20 -15.714 -3.759 4.494 1.00 1.00 C ATOM 239 CD LYS A 20 -15.933 -2.245 4.500 1.00 1.00 C ATOM 240 CE LYS A 20 -17.355 -1.897 4.942 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.298 -2.032 3.809 1.00 1.00 N ATOM 0 H LYS A 20 -16.099 -4.439 0.314 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.340 -3.488 2.518 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.054 -3.886 2.809 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.374 -5.426 3.296 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -16.281 -4.215 5.305 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.662 -3.979 4.678 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.215 -1.773 5.170 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -15.750 -1.844 3.503 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -17.660 -2.554 5.757 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -17.383 -0.878 5.327 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.055 -1.325 3.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -17.790 -1.880 2.914 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.712 -2.986 3.814 1.00 1.00 H new ATOM 254 N LEU A 21 -13.289 -5.753 2.729 1.00 1.00 N ATOM 255 CA LEU A 21 -12.313 -6.802 2.490 1.00 1.00 C ATOM 256 C LEU A 21 -13.039 -8.138 2.316 1.00 1.00 C ATOM 257 O LEU A 21 -13.916 -8.479 3.109 1.00 1.00 O ATOM 258 CB LEU A 21 -11.258 -6.814 3.596 1.00 1.00 C ATOM 259 CG LEU A 21 -10.421 -5.541 3.740 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.777 -5.462 5.125 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.386 -5.434 2.619 1.00 1.00 C ATOM 0 H LEU A 21 -13.166 -5.248 3.606 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.768 -6.613 1.565 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.758 -7.005 4.545 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.583 -7.651 3.417 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.086 -4.683 3.645 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.188 -4.548 5.201 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.555 -5.457 5.888 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.128 -6.325 5.274 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.805 -4.520 2.746 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.719 -6.296 2.656 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.895 -5.410 1.655 1.00 1.00 H new ATOM 273 N ARG A 22 -12.647 -8.858 1.276 1.00 1.00 N ATOM 274 CA ARG A 22 -13.095 -10.229 1.103 1.00 1.00 C ATOM 275 C ARG A 22 -12.228 -11.180 1.930 1.00 1.00 C ATOM 276 O ARG A 22 -12.736 -11.900 2.788 1.00 1.00 O ATOM 277 CB ARG A 22 -13.037 -10.646 -0.368 1.00 1.00 C ATOM 278 CG ARG A 22 -13.274 -9.447 -1.288 1.00 1.00 C ATOM 279 CD ARG A 22 -13.614 -9.903 -2.708 1.00 1.00 C ATOM 280 NE ARG A 22 -12.458 -10.610 -3.303 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.491 -11.247 -4.492 1.00 1.00 C ATOM 282 NH1 ARG A 22 -13.596 -11.196 -5.267 1.00 1.00 N ATOM 283 NH2 ARG A 22 -11.426 -11.922 -4.887 1.00 1.00 N ATOM 0 H ARG A 22 -12.024 -8.518 0.544 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.129 -10.285 1.445 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.065 -11.089 -0.586 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -13.788 -11.412 -0.562 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.087 -8.837 -0.894 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -12.384 -8.818 -1.308 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.483 -10.561 -2.689 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -13.879 -9.042 -3.322 1.00 1.00 H new ATOM 0 HE ARG A 22 -11.581 -10.616 -2.782 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -14.414 -10.673 -4.955 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -13.612 -11.680 -6.164 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -10.595 -11.956 -4.296 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -11.434 -12.409 -5.783 1.00 1.00 H new ATOM 296 N PRO A 23 -10.901 -11.151 1.636 1.00 1.00 N ATOM 297 CA PRO A 23 -10.020 -12.232 2.044 1.00 1.00 C ATOM 298 C PRO A 23 -9.724 -12.161 3.544 1.00 1.00 C ATOM 299 O PRO A 23 -10.273 -11.315 4.248 1.00 1.00 O ATOM 300 CB PRO A 23 -8.777 -12.072 1.185 1.00 1.00 C ATOM 301 CG PRO A 23 -8.812 -10.645 0.662 1.00 1.00 C ATOM 302 CD PRO A 23 -10.206 -10.092 0.908 1.00 1.00 C ATOM 0 HA PRO A 23 -10.465 -13.216 1.897 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.874 -12.252 1.768 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -8.775 -12.789 0.364 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.064 -10.034 1.168 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.575 -10.622 -0.402 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.170 -9.170 1.489 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.711 -9.859 -0.029 1.00 1.00 H new ATOM 310 N GLY A 24 -8.858 -13.060 3.986 1.00 1.00 N ATOM 311 CA GLY A 24 -8.270 -12.944 5.311 1.00 1.00 C ATOM 312 C GLY A 24 -7.228 -11.826 5.352 1.00 1.00 C ATOM 313 O GLY A 24 -6.049 -12.081 5.595 1.00 1.00 O ATOM 0 H GLY A 24 -8.549 -13.872 3.451 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.052 -12.744 6.044 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.805 -13.890 5.591 1.00 1.00 H new ATOM 317 N ALA A 25 -7.698 -10.611 5.111 1.00 1.00 N ATOM 318 CA ALA A 25 -6.802 -9.505 4.818 1.00 1.00 C ATOM 319 C ALA A 25 -6.909 -8.459 5.929 1.00 1.00 C ATOM 320 O ALA A 25 -7.850 -8.485 6.722 1.00 1.00 O ATOM 321 CB ALA A 25 -7.136 -8.929 3.440 1.00 1.00 C ATOM 0 H ALA A 25 -8.689 -10.368 5.113 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.768 -9.847 4.787 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.464 -8.099 3.220 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.016 -9.704 2.683 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.166 -8.573 3.434 1.00 1.00 H new ATOM 327 N GLN A 26 -5.934 -7.564 5.952 1.00 1.00 N ATOM 328 CA GLN A 26 -5.861 -6.562 7.002 1.00 1.00 C ATOM 329 C GLN A 26 -6.229 -5.185 6.448 1.00 1.00 C ATOM 330 O GLN A 26 -6.937 -4.418 7.101 1.00 1.00 O ATOM 331 CB GLN A 26 -4.472 -6.541 7.644 1.00 1.00 C ATOM 332 CG GLN A 26 -4.283 -7.735 8.582 1.00 1.00 C ATOM 333 CD GLN A 26 -5.012 -7.511 9.908 1.00 1.00 C ATOM 334 OE1 GLN A 26 -6.042 -8.101 10.188 1.00 1.00 O ATOM 335 NE2 GLN A 26 -4.421 -6.626 10.708 1.00 1.00 N ATOM 0 H GLN A 26 -5.187 -7.511 5.260 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.580 -6.824 7.778 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.708 -6.560 6.867 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.338 -5.613 8.200 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.659 -8.640 8.105 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.220 -7.891 8.769 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.559 -6.167 10.413 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -4.830 -6.407 11.616 1.00 1.00 H new ATOM 344 N CYS A 27 -5.735 -4.912 5.250 1.00 1.00 N ATOM 345 CA CYS A 27 -6.006 -3.641 4.600 1.00 1.00 C ATOM 346 C CYS A 27 -6.216 -3.901 3.107 1.00 1.00 C ATOM 347 O CYS A 27 -5.998 -5.013 2.630 1.00 1.00 O ATOM 348 CB CYS A 27 -4.888 -2.627 4.852 1.00 1.00 C ATOM 349 SG CYS A 27 -3.202 -3.239 4.490 1.00 1.00 S ATOM 0 H CYS A 27 -5.148 -5.549 4.712 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.909 -3.199 5.021 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.076 -1.741 4.245 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.929 -2.313 5.895 1.00 1.00 H new ATOM 354 N GLY A 28 -6.637 -2.855 2.411 1.00 1.00 N ATOM 355 CA GLY A 28 -6.691 -2.894 0.959 1.00 1.00 C ATOM 356 C GLY A 28 -5.662 -1.942 0.347 1.00 1.00 C ATOM 357 O GLY A 28 -4.967 -2.301 -0.602 1.00 1.00 O ATOM 0 H GLY A 28 -6.944 -1.975 2.826 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.504 -3.910 0.612 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.691 -2.621 0.621 1.00 1.00 H new ATOM 361 N GLU A 29 -5.599 -0.746 0.912 1.00 1.00 N ATOM 362 CA GLU A 29 -4.797 0.317 0.331 1.00 1.00 C ATOM 363 C GLU A 29 -3.851 0.904 1.381 1.00 1.00 C ATOM 364 O GLU A 29 -4.009 0.651 2.574 1.00 1.00 O ATOM 365 CB GLU A 29 -5.685 1.404 -0.277 1.00 1.00 C ATOM 366 CG GLU A 29 -5.737 1.281 -1.801 1.00 1.00 C ATOM 367 CD GLU A 29 -4.503 1.919 -2.445 1.00 1.00 C ATOM 368 OE1 GLU A 29 -3.575 2.330 -1.733 1.00 1.00 O ATOM 369 OE2 GLU A 29 -4.532 1.980 -3.733 1.00 1.00 O ATOM 0 H GLU A 29 -6.091 -0.489 1.768 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.196 -0.107 -0.474 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.692 1.327 0.132 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.303 2.387 -0.001 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.796 0.230 -2.083 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -6.639 1.763 -2.178 1.00 1.00 H new ATOM 376 N GLY A 30 -2.889 1.676 0.899 1.00 1.00 N ATOM 377 CA GLY A 30 -1.835 2.184 1.759 1.00 1.00 C ATOM 378 C GLY A 30 -0.454 1.810 1.215 1.00 1.00 C ATOM 379 O GLY A 30 -0.292 0.760 0.596 1.00 1.00 O ATOM 0 H GLY A 30 -2.817 1.962 -0.077 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -1.917 3.268 1.839 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.955 1.780 2.764 1.00 1.00 H new ATOM 383 N LEU A 31 0.503 2.691 1.465 1.00 1.00 N ATOM 384 CA LEU A 31 1.832 2.530 0.901 1.00 1.00 C ATOM 385 C LEU A 31 2.453 1.234 1.427 1.00 1.00 C ATOM 386 O LEU A 31 3.225 0.582 0.727 1.00 1.00 O ATOM 387 CB LEU A 31 2.684 3.773 1.173 1.00 1.00 C ATOM 388 CG LEU A 31 2.247 5.053 0.458 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.755 6.293 1.196 1.00 1.00 C ATOM 390 CD2 LEU A 31 2.685 5.040 -1.008 1.00 1.00 C ATOM 0 H LEU A 31 0.385 3.518 2.050 1.00 1.00 H new ATOM 0 HA LEU A 31 1.776 2.440 -0.184 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.684 3.962 2.247 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.713 3.554 0.888 1.00 1.00 H new ATOM 0 HG LEU A 31 1.158 5.095 0.468 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.431 7.189 0.667 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.353 6.304 2.209 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.844 6.271 1.238 1.00 1.00 H new ATOM 0 HD21 LEU A 31 2.362 5.961 -1.493 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.771 4.963 -1.063 1.00 1.00 H new ATOM 0 HD23 LEU A 31 2.235 4.186 -1.515 1.00 1.00 H new ATOM 402 N CYS A 32 2.089 0.899 2.657 1.00 1.00 N ATOM 403 CA CYS A 32 2.711 -0.222 3.341 1.00 1.00 C ATOM 404 C CYS A 32 1.734 -1.401 3.318 1.00 1.00 C ATOM 405 O CYS A 32 1.973 -2.421 3.961 1.00 1.00 O ATOM 406 CB CYS A 32 3.128 0.145 4.767 1.00 1.00 C ATOM 407 SG CYS A 32 4.047 -1.162 5.659 1.00 1.00 S ATOM 0 H CYS A 32 1.372 1.384 3.197 1.00 1.00 H new ATOM 0 HA CYS A 32 3.629 -0.501 2.825 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.745 1.043 4.730 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.234 0.396 5.339 1.00 1.00 H new ATOM 412 N CYS A 33 0.656 -1.218 2.571 1.00 1.00 N ATOM 413 CA CYS A 33 -0.330 -2.273 2.409 1.00 1.00 C ATOM 414 C CYS A 33 0.035 -3.085 1.164 1.00 1.00 C ATOM 415 O CYS A 33 -0.167 -2.628 0.041 1.00 1.00 O ATOM 416 CB CYS A 33 -1.751 -1.714 2.330 1.00 1.00 C ATOM 417 SG CYS A 33 -3.078 -2.967 2.455 1.00 1.00 S ATOM 0 H CYS A 33 0.443 -0.355 2.071 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.316 -2.924 3.283 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.884 -0.984 3.129 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.864 -1.179 1.387 1.00 1.00 H new ATOM 422 N GLU A 34 0.564 -4.275 1.407 1.00 1.00 N ATOM 423 CA GLU A 34 0.887 -5.185 0.321 1.00 1.00 C ATOM 424 C GLU A 34 0.312 -6.574 0.604 1.00 1.00 C ATOM 425 O GLU A 34 0.323 -7.034 1.745 1.00 1.00 O ATOM 426 CB GLU A 34 2.399 -5.254 0.095 1.00 1.00 C ATOM 427 CG GLU A 34 2.923 -3.949 -0.508 1.00 1.00 C ATOM 428 CD GLU A 34 2.535 -3.832 -1.983 1.00 1.00 C ATOM 429 OE1 GLU A 34 3.224 -4.567 -2.788 1.00 1.00 O ATOM 430 OE2 GLU A 34 1.618 -3.070 -2.325 1.00 1.00 O ATOM 0 H GLU A 34 0.777 -4.630 2.339 1.00 1.00 H new ATOM 0 HA GLU A 34 0.433 -4.804 -0.594 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.903 -5.450 1.041 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.634 -6.086 -0.569 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.521 -3.101 0.046 1.00 1.00 H new ATOM 0 HG3 GLU A 34 4.008 -3.908 -0.409 1.00 1.00 H new ATOM 437 N GLN A 35 -0.177 -7.204 -0.454 1.00 1.00 N ATOM 438 CA GLN A 35 -0.921 -8.443 -0.310 1.00 1.00 C ATOM 439 C GLN A 35 -2.138 -8.230 0.594 1.00 1.00 C ATOM 440 O GLN A 35 -2.571 -9.151 1.284 1.00 1.00 O ATOM 441 CB GLN A 35 -0.027 -9.561 0.229 1.00 1.00 C ATOM 442 CG GLN A 35 -0.555 -10.935 -0.187 1.00 1.00 C ATOM 443 CD GLN A 35 0.055 -12.041 0.677 1.00 1.00 C ATOM 444 OE1 GLN A 35 -0.594 -12.628 1.528 1.00 1.00 O ATOM 445 NE2 GLN A 35 1.333 -12.293 0.412 1.00 1.00 N ATOM 0 H GLN A 35 -0.072 -6.879 -1.415 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.273 -8.748 -1.295 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.989 -9.430 -0.143 1.00 1.00 H new ATOM 0 HB3 GLN A 35 0.022 -9.500 1.316 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -1.641 -10.954 -0.095 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.320 -11.117 -1.236 1.00 1.00 H new ATOM 0 HE21 GLN A 35 1.817 -11.764 -0.314 1.00 1.00 H new ATOM 0 HE22 GLN A 35 1.829 -13.015 0.934 1.00 1.00 H new ATOM 454 N CYS A 36 -2.653 -7.010 0.560 1.00 1.00 N ATOM 455 CA CYS A 36 -3.827 -6.672 1.347 1.00 1.00 C ATOM 456 C CYS A 36 -3.464 -6.794 2.828 1.00 1.00 C ATOM 457 O CYS A 36 -4.337 -6.993 3.671 1.00 1.00 O ATOM 458 CB CYS A 36 -5.026 -7.549 0.981 1.00 1.00 C ATOM 459 SG CYS A 36 -5.298 -7.763 -0.816 1.00 1.00 S ATOM 0 H CYS A 36 -2.279 -6.244 0.000 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.129 -5.647 1.130 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.892 -8.531 1.434 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.924 -7.115 1.421 1.00 1.00 H new ATOM 464 N LYS A 37 -2.173 -6.668 3.101 1.00 1.00 N ATOM 465 CA LYS A 37 -1.659 -6.938 4.433 1.00 1.00 C ATOM 466 C LYS A 37 -0.627 -5.871 4.802 1.00 1.00 C ATOM 467 O LYS A 37 -0.132 -5.154 3.935 1.00 1.00 O ATOM 468 CB LYS A 37 -1.124 -8.369 4.521 1.00 1.00 C ATOM 469 CG LYS A 37 -2.269 -9.383 4.542 1.00 1.00 C ATOM 470 CD LYS A 37 -1.745 -10.807 4.343 1.00 1.00 C ATOM 471 CE LYS A 37 -2.899 -11.796 4.167 1.00 1.00 C ATOM 472 NZ LYS A 37 -2.384 -13.126 3.770 1.00 1.00 N ATOM 0 H LYS A 37 -1.468 -6.382 2.422 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.459 -6.876 5.170 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.471 -8.570 3.671 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.519 -8.480 5.421 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.801 -9.317 5.491 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.986 -9.143 3.757 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.096 -10.841 3.468 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.139 -11.099 5.201 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -3.460 -11.879 5.098 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -3.591 -11.426 3.410 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -3.178 -13.737 3.491 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -1.730 -13.020 2.968 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -1.881 -13.557 4.572 1.00 1.00 H new ATOM 485 N PHE A 38 -0.332 -5.801 6.092 1.00 1.00 N ATOM 486 CA PHE A 38 0.638 -4.839 6.587 1.00 1.00 C ATOM 487 C PHE A 38 2.067 -5.355 6.400 1.00 1.00 C ATOM 488 O PHE A 38 2.501 -6.260 7.110 1.00 1.00 O ATOM 489 CB PHE A 38 0.366 -4.657 8.082 1.00 1.00 C ATOM 490 CG PHE A 38 -0.838 -3.766 8.391 1.00 1.00 C ATOM 491 CD1 PHE A 38 -2.041 -4.022 7.811 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.704 -2.716 9.246 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.158 -3.194 8.099 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.822 -1.889 9.533 1.00 1.00 C ATOM 495 CZ PHE A 38 -3.025 -2.145 8.953 1.00 1.00 C ATOM 0 H PHE A 38 -0.748 -6.395 6.809 1.00 1.00 H new ATOM 0 HA PHE A 38 0.544 -3.901 6.039 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.206 -5.636 8.534 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.252 -4.230 8.553 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.147 -4.855 7.132 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.252 -2.512 9.706 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -4.114 -3.398 7.639 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.717 -1.056 10.212 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.875 -1.515 9.171 1.00 1.00 H new ATOM 505 N SER A 39 2.757 -4.757 5.439 1.00 1.00 N ATOM 506 CA SER A 39 4.035 -5.286 4.996 1.00 1.00 C ATOM 507 C SER A 39 5.065 -5.173 6.122 1.00 1.00 C ATOM 508 O SER A 39 4.881 -4.400 7.061 1.00 1.00 O ATOM 509 CB SER A 39 4.531 -4.554 3.747 1.00 1.00 C ATOM 510 OG SER A 39 5.953 -4.561 3.654 1.00 1.00 O ATOM 0 H SER A 39 2.455 -3.911 4.955 1.00 1.00 H new ATOM 0 HA SER A 39 3.901 -6.337 4.738 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.107 -5.024 2.859 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.174 -3.524 3.764 1.00 1.00 H new ATOM 0 HG SER A 39 6.299 -3.668 3.861 1.00 1.00 H new ATOM 516 N ARG A 40 6.128 -5.954 5.989 1.00 1.00 N ATOM 517 CA ARG A 40 7.057 -6.146 7.090 1.00 1.00 C ATOM 518 C ARG A 40 7.981 -4.934 7.222 1.00 1.00 C ATOM 519 O ARG A 40 8.248 -4.243 6.240 1.00 1.00 O ATOM 520 CB ARG A 40 7.903 -7.405 6.882 1.00 1.00 C ATOM 521 CG ARG A 40 8.960 -7.182 5.800 1.00 1.00 C ATOM 522 CD ARG A 40 9.557 -8.511 5.336 1.00 1.00 C ATOM 523 NE ARG A 40 8.589 -9.231 4.480 1.00 1.00 N ATOM 524 CZ ARG A 40 8.838 -10.418 3.887 1.00 1.00 C ATOM 525 NH1 ARG A 40 10.029 -11.031 4.055 1.00 1.00 N ATOM 526 NH2 ARG A 40 7.901 -10.969 3.139 1.00 1.00 N ATOM 0 H ARG A 40 6.366 -6.461 5.136 1.00 1.00 H new ATOM 0 HA ARG A 40 6.472 -6.261 8.003 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.388 -7.680 7.818 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.259 -8.238 6.600 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.513 -6.664 4.951 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.751 -6.539 6.186 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.479 -8.331 4.784 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.817 -9.123 6.200 1.00 1.00 H new ATOM 0 HE ARG A 40 7.675 -8.804 4.328 1.00 1.00 H new ATOM 0 HH11 ARG A 40 10.749 -10.597 4.633 1.00 1.00 H new ATOM 0 HH12 ARG A 40 10.209 -11.928 3.604 1.00 1.00 H new ATOM 0 HH21 ARG A 40 7.004 -10.498 3.016 1.00 1.00 H new ATOM 0 HH22 ARG A 40 8.073 -11.865 2.684 1.00 1.00 H new ATOM 539 N ALA A 41 8.446 -4.714 8.443 1.00 1.00 N ATOM 540 CA ALA A 41 9.197 -3.509 8.752 1.00 1.00 C ATOM 541 C ALA A 41 10.522 -3.529 7.988 1.00 1.00 C ATOM 542 O ALA A 41 11.235 -4.531 8.002 1.00 1.00 O ATOM 543 CB ALA A 41 9.397 -3.407 10.266 1.00 1.00 C ATOM 0 H ALA A 41 8.317 -5.350 9.230 1.00 1.00 H new ATOM 0 HA ALA A 41 8.648 -2.622 8.435 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.960 -2.503 10.499 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.426 -3.366 10.759 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.947 -4.279 10.620 1.00 1.00 H new ATOM 549 N GLY A 42 10.811 -2.411 7.340 1.00 1.00 N ATOM 550 CA GLY A 42 12.079 -2.254 6.647 1.00 1.00 C ATOM 551 C GLY A 42 11.886 -2.327 5.131 1.00 1.00 C ATOM 552 O GLY A 42 12.702 -1.804 4.372 1.00 1.00 O ATOM 0 H GLY A 42 10.189 -1.605 7.280 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.528 -1.298 6.915 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.772 -3.032 6.967 1.00 1.00 H new ATOM 556 N LYS A 43 10.805 -2.981 4.735 1.00 1.00 N ATOM 557 CA LYS A 43 10.494 -3.127 3.322 1.00 1.00 C ATOM 558 C LYS A 43 10.123 -1.759 2.743 1.00 1.00 C ATOM 559 O LYS A 43 9.375 -1.003 3.359 1.00 1.00 O ATOM 560 CB LYS A 43 9.416 -4.193 3.119 1.00 1.00 C ATOM 561 CG LYS A 43 9.349 -4.631 1.653 1.00 1.00 C ATOM 562 CD LYS A 43 10.358 -5.746 1.368 1.00 1.00 C ATOM 563 CE LYS A 43 9.759 -7.119 1.677 1.00 1.00 C ATOM 564 NZ LYS A 43 10.796 -8.171 1.575 1.00 1.00 N ATOM 0 H LYS A 43 10.133 -3.416 5.367 1.00 1.00 H new ATOM 0 HA LYS A 43 11.367 -3.481 2.773 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.628 -5.055 3.751 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.448 -3.801 3.430 1.00 1.00 H new ATOM 0 HG2 LYS A 43 8.342 -4.978 1.419 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.551 -3.778 1.005 1.00 1.00 H new ATOM 0 HD2 LYS A 43 10.664 -5.706 0.323 1.00 1.00 H new ATOM 0 HD3 LYS A 43 11.254 -5.593 1.969 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.330 -7.118 2.679 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.946 -7.333 0.983 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 10.373 -9.097 1.788 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 11.186 -8.182 0.611 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 11.558 -7.974 2.255 1.00 1.00 H new ATOM 577 N ILE A 44 10.664 -1.485 1.565 1.00 1.00 N ATOM 578 CA ILE A 44 10.519 -0.172 0.963 1.00 1.00 C ATOM 579 C ILE A 44 9.039 0.098 0.688 1.00 1.00 C ATOM 580 O ILE A 44 8.390 -0.660 -0.031 1.00 1.00 O ATOM 581 CB ILE A 44 11.407 -0.050 -0.277 1.00 1.00 C ATOM 582 CG1 ILE A 44 12.860 -0.399 0.052 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.280 1.339 -0.908 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.314 0.297 1.337 1.00 1.00 C ATOM 0 H ILE A 44 11.204 -2.151 1.012 1.00 1.00 H new ATOM 0 HA ILE A 44 10.862 0.602 1.650 1.00 1.00 H new ATOM 0 HB ILE A 44 11.062 -0.773 -1.016 1.00 1.00 H new ATOM 0 HG12 ILE A 44 12.962 -1.478 0.163 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.505 -0.101 -0.774 1.00 1.00 H new ATOM 0 HG21 ILE A 44 11.921 1.399 -1.787 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.245 1.512 -1.201 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.584 2.096 -0.185 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.350 0.032 1.548 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.234 1.377 1.214 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.682 -0.022 2.166 1.00 1.00 H new ATOM 596 N CYS A 45 8.548 1.180 1.275 1.00 1.00 N ATOM 597 CA CYS A 45 7.148 1.540 1.131 1.00 1.00 C ATOM 598 C CYS A 45 7.024 2.534 -0.026 1.00 1.00 C ATOM 599 O CYS A 45 6.010 2.560 -0.722 1.00 1.00 O ATOM 600 CB CYS A 45 6.571 2.102 2.431 1.00 1.00 C ATOM 601 SG CYS A 45 7.331 3.668 2.994 1.00 1.00 S ATOM 0 H CYS A 45 9.095 1.819 1.851 1.00 1.00 H new ATOM 0 HA CYS A 45 6.562 0.648 0.907 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.501 2.261 2.298 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.687 1.355 3.216 1.00 1.00 H new ATOM 606 N ARG A 46 8.070 3.329 -0.194 1.00 1.00 N ATOM 607 CA ARG A 46 8.036 4.417 -1.158 1.00 1.00 C ATOM 608 C ARG A 46 9.438 4.679 -1.711 1.00 1.00 C ATOM 609 O ARG A 46 10.429 4.537 -0.995 1.00 1.00 O ATOM 610 CB ARG A 46 7.497 5.698 -0.523 1.00 1.00 C ATOM 611 CG ARG A 46 6.962 6.657 -1.589 1.00 1.00 C ATOM 612 CD ARG A 46 6.234 7.840 -0.949 1.00 1.00 C ATOM 613 NE ARG A 46 7.184 8.643 -0.147 1.00 1.00 N ATOM 614 CZ ARG A 46 7.048 8.877 1.177 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.367 8.012 1.958 1.00 1.00 N ATOM 616 NH2 ARG A 46 7.593 9.963 1.694 1.00 1.00 N ATOM 0 H ARG A 46 8.946 3.242 0.321 1.00 1.00 H new ATOM 0 HA ARG A 46 7.371 4.121 -1.970 1.00 1.00 H new ATOM 0 HB2 ARG A 46 6.702 5.452 0.181 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.288 6.186 0.046 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.787 7.022 -2.202 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.282 6.124 -2.254 1.00 1.00 H new ATOM 0 HD2 ARG A 46 5.782 8.461 -1.722 1.00 1.00 H new ATOM 0 HD3 ARG A 46 5.424 7.480 -0.315 1.00 1.00 H new ATOM 0 HE ARG A 46 7.992 9.045 -0.623 1.00 1.00 H new ATOM 0 HH11 ARG A 46 5.951 7.175 1.550 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.269 8.195 2.957 1.00 1.00 H new ATOM 0 HH21 ARG A 46 8.107 10.610 1.096 1.00 1.00 H new ATOM 0 HH22 ARG A 46 7.500 10.155 2.691 1.00 1.00 H new ATOM 629 N ILE A 47 9.478 5.060 -2.979 1.00 1.00 N ATOM 630 CA ILE A 47 10.740 5.376 -3.627 1.00 1.00 C ATOM 631 C ILE A 47 11.077 6.849 -3.384 1.00 1.00 C ATOM 632 O ILE A 47 10.209 7.713 -3.486 1.00 1.00 O ATOM 633 CB ILE A 47 10.694 4.991 -5.106 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.100 3.594 -5.292 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.077 5.115 -5.748 1.00 1.00 C ATOM 636 CD1 ILE A 47 10.833 2.567 -4.426 1.00 1.00 C ATOM 0 H ILE A 47 8.656 5.157 -3.576 1.00 1.00 H new ATOM 0 HA ILE A 47 11.549 4.788 -3.194 1.00 1.00 H new ATOM 0 HB ILE A 47 10.036 5.691 -5.620 1.00 1.00 H new ATOM 0 HG12 ILE A 47 9.042 3.607 -5.030 1.00 1.00 H new ATOM 0 HG13 ILE A 47 10.165 3.304 -6.341 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.016 4.835 -6.800 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.425 6.145 -5.666 1.00 1.00 H new ATOM 0 HG23 ILE A 47 12.776 4.453 -5.237 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.391 1.582 -4.577 1.00 1.00 H new ATOM 0 HD12 ILE A 47 11.886 2.539 -4.707 1.00 1.00 H new ATOM 0 HD13 ILE A 47 10.745 2.847 -3.376 1.00 1.00 H new ATOM 648 N PRO A 48 12.375 7.095 -3.059 1.00 1.00 N ATOM 649 CA PRO A 48 12.879 8.455 -2.971 1.00 1.00 C ATOM 650 C PRO A 48 13.078 9.058 -4.363 1.00 1.00 C ATOM 651 O PRO A 48 13.352 8.337 -5.321 1.00 1.00 O ATOM 652 CB PRO A 48 14.173 8.344 -2.182 1.00 1.00 C ATOM 653 CG PRO A 48 14.584 6.883 -2.257 1.00 1.00 C ATOM 654 CD PRO A 48 13.392 6.089 -2.767 1.00 1.00 C ATOM 0 HA PRO A 48 12.182 9.130 -2.475 1.00 1.00 H new ATOM 0 HB2 PRO A 48 14.944 8.989 -2.604 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.028 8.656 -1.148 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.438 6.760 -2.923 1.00 1.00 H new ATOM 0 HG3 PRO A 48 14.891 6.522 -1.276 1.00 1.00 H new ATOM 0 HD2 PRO A 48 13.650 5.516 -3.658 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.042 5.377 -2.020 1.00 1.00 H new ATOM 662 N ARG A 49 12.931 10.372 -4.430 1.00 1.00 N ATOM 663 CA ARG A 49 12.996 11.069 -5.704 1.00 1.00 C ATOM 664 C ARG A 49 13.613 12.457 -5.520 1.00 1.00 C ATOM 665 O ARG A 49 13.323 13.375 -6.285 1.00 1.00 O ATOM 666 CB ARG A 49 11.604 11.214 -6.323 1.00 1.00 C ATOM 667 CG ARG A 49 10.674 12.005 -5.402 1.00 1.00 C ATOM 668 CD ARG A 49 9.225 11.929 -5.888 1.00 1.00 C ATOM 669 NE ARG A 49 9.107 12.549 -7.226 1.00 1.00 N ATOM 670 CZ ARG A 49 9.069 13.882 -7.441 1.00 1.00 C ATOM 671 NH1 ARG A 49 9.127 14.745 -6.406 1.00 1.00 N ATOM 672 NH2 ARG A 49 8.972 14.327 -8.681 1.00 1.00 N ATOM 0 H ARG A 49 12.767 10.974 -3.623 1.00 1.00 H new ATOM 0 HA ARG A 49 13.620 10.478 -6.374 1.00 1.00 H new ATOM 0 HB2 ARG A 49 11.681 11.717 -7.287 1.00 1.00 H new ATOM 0 HB3 ARG A 49 11.181 10.227 -6.512 1.00 1.00 H new ATOM 0 HG2 ARG A 49 10.742 11.613 -4.387 1.00 1.00 H new ATOM 0 HG3 ARG A 49 10.994 13.046 -5.363 1.00 1.00 H new ATOM 0 HD2 ARG A 49 8.901 10.889 -5.930 1.00 1.00 H new ATOM 0 HD3 ARG A 49 8.569 12.439 -5.183 1.00 1.00 H new ATOM 0 HE ARG A 49 9.051 11.932 -8.036 1.00 1.00 H new ATOM 0 HH11 ARG A 49 9.200 14.393 -5.452 1.00 1.00 H new ATOM 0 HH12 ARG A 49 9.098 15.750 -6.578 1.00 1.00 H new ATOM 0 HH21 ARG A 49 8.927 13.667 -9.458 1.00 1.00 H new ATOM 0 HH22 ARG A 49 8.942 15.330 -8.862 1.00 1.00 H new ATOM 685 N GLY A 50 14.450 12.566 -4.499 1.00 1.00 N ATOM 686 CA GLY A 50 15.076 13.838 -4.179 1.00 1.00 C ATOM 687 C GLY A 50 16.276 13.639 -3.251 1.00 1.00 C ATOM 688 O GLY A 50 17.202 12.898 -3.577 1.00 1.00 O ATOM 0 H GLY A 50 14.709 11.795 -3.883 1.00 1.00 H new ATOM 0 HA2 GLY A 50 15.399 14.330 -5.097 1.00 1.00 H new ATOM 0 HA3 GLY A 50 14.349 14.496 -3.703 1.00 1.00 H new ATOM 692 N ASP A 51 16.222 14.315 -2.112 1.00 1.00 N ATOM 693 CA ASP A 51 17.346 14.321 -1.192 1.00 1.00 C ATOM 694 C ASP A 51 16.982 13.514 0.056 1.00 1.00 C ATOM 695 O ASP A 51 17.723 13.515 1.038 1.00 1.00 O ATOM 696 CB ASP A 51 17.688 15.745 -0.750 1.00 1.00 C ATOM 697 CG ASP A 51 16.490 16.593 -0.315 1.00 1.00 C ATOM 698 OD1 ASP A 51 15.778 17.066 -1.280 1.00 1.00 O ATOM 699 OD2 ASP A 51 16.249 16.790 0.886 1.00 1.00 O ATOM 0 H ASP A 51 15.417 14.862 -1.806 1.00 1.00 H new ATOM 0 HA ASP A 51 18.204 13.886 -1.705 1.00 1.00 H new ATOM 0 HB2 ASP A 51 18.396 15.692 0.077 1.00 1.00 H new ATOM 0 HB3 ASP A 51 18.194 16.253 -1.571 1.00 1.00 H new ATOM 704 N MET A 52 15.842 12.844 -0.024 1.00 1.00 N ATOM 705 CA MET A 52 15.296 12.156 1.133 1.00 1.00 C ATOM 706 C MET A 52 15.505 10.643 1.022 1.00 1.00 C ATOM 707 O MET A 52 15.651 10.114 -0.080 1.00 1.00 O ATOM 708 CB MET A 52 13.800 12.457 1.249 1.00 1.00 C ATOM 709 CG MET A 52 12.985 11.541 0.334 1.00 1.00 C ATOM 710 SD MET A 52 11.308 12.140 0.209 1.00 1.00 S ATOM 711 CE MET A 52 10.611 10.891 -0.860 1.00 1.00 C ATOM 0 H MET A 52 15.281 12.763 -0.872 1.00 1.00 H new ATOM 0 HA MET A 52 15.817 12.512 2.022 1.00 1.00 H new ATOM 0 HB2 MET A 52 13.478 12.325 2.282 1.00 1.00 H new ATOM 0 HB3 MET A 52 13.613 13.498 0.987 1.00 1.00 H new ATOM 0 HG2 MET A 52 13.441 11.502 -0.655 1.00 1.00 H new ATOM 0 HG3 MET A 52 12.989 10.524 0.727 1.00 1.00 H new ATOM 0 HE1 MET A 52 9.524 10.964 -0.844 1.00 1.00 H new ATOM 0 HE2 MET A 52 10.970 11.042 -1.878 1.00 1.00 H new ATOM 0 HE3 MET A 52 10.913 9.904 -0.511 1.00 1.00 H new ATOM 721 N PRO A 53 15.513 9.974 2.205 1.00 1.00 N ATOM 722 CA PRO A 53 15.861 8.566 2.266 1.00 1.00 C ATOM 723 C PRO A 53 14.718 7.695 1.742 1.00 1.00 C ATOM 724 O PRO A 53 13.586 8.160 1.614 1.00 1.00 O ATOM 725 CB PRO A 53 16.184 8.303 3.728 1.00 1.00 C ATOM 726 CG PRO A 53 15.559 9.451 4.505 1.00 1.00 C ATOM 727 CD PRO A 53 15.190 10.540 3.512 1.00 1.00 C ATOM 0 HA PRO A 53 16.712 8.316 1.632 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.777 7.345 4.052 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.261 8.263 3.889 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.675 9.110 5.044 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.258 9.834 5.249 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.133 10.798 3.582 1.00 1.00 H new ATOM 0 HD3 PRO A 53 15.754 11.454 3.698 1.00 1.00 H new ATOM 735 N ASP A 54 15.053 6.445 1.452 1.00 1.00 N ATOM 736 CA ASP A 54 14.043 5.461 1.101 1.00 1.00 C ATOM 737 C ASP A 54 13.129 5.223 2.305 1.00 1.00 C ATOM 738 O ASP A 54 13.600 4.874 3.386 1.00 1.00 O ATOM 739 CB ASP A 54 14.683 4.126 0.722 1.00 1.00 C ATOM 740 CG ASP A 54 15.802 3.656 1.655 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.658 4.449 2.076 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.771 2.401 1.954 1.00 1.00 O ATOM 0 H ASP A 54 16.010 6.092 1.453 1.00 1.00 H new ATOM 0 HA ASP A 54 13.480 5.845 0.250 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.906 3.362 0.698 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.083 4.206 -0.289 1.00 1.00 H new ATOM 747 N ASP A 55 11.839 5.421 2.077 1.00 1.00 N ATOM 748 CA ASP A 55 10.863 5.297 3.146 1.00 1.00 C ATOM 749 C ASP A 55 10.484 3.825 3.315 1.00 1.00 C ATOM 750 O ASP A 55 10.350 3.097 2.332 1.00 1.00 O ATOM 751 CB ASP A 55 9.588 6.079 2.821 1.00 1.00 C ATOM 752 CG ASP A 55 9.816 7.501 2.303 1.00 1.00 C ATOM 753 OD1 ASP A 55 10.250 7.702 1.159 1.00 1.00 O ATOM 754 OD2 ASP A 55 9.525 8.439 3.140 1.00 1.00 O ATOM 0 H ASP A 55 11.447 5.666 1.168 1.00 1.00 H new ATOM 0 HA ASP A 55 11.308 5.696 4.058 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.019 5.524 2.075 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.972 6.130 3.719 1.00 1.00 H new ATOM 759 N ARG A 56 10.319 3.429 4.569 1.00 1.00 N ATOM 760 CA ARG A 56 10.335 2.019 4.917 1.00 1.00 C ATOM 761 C ARG A 56 9.111 1.667 5.765 1.00 1.00 C ATOM 762 O ARG A 56 8.633 2.492 6.543 1.00 1.00 O ATOM 763 CB ARG A 56 11.605 1.657 5.691 1.00 1.00 C ATOM 764 CG ARG A 56 12.837 1.726 4.786 1.00 1.00 C ATOM 765 CD ARG A 56 14.125 1.640 5.605 1.00 1.00 C ATOM 766 NE ARG A 56 15.294 1.541 4.704 1.00 1.00 N ATOM 767 CZ ARG A 56 16.570 1.427 5.129 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.851 1.374 6.448 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.540 1.368 4.235 1.00 1.00 N ATOM 0 H ARG A 56 10.174 4.061 5.356 1.00 1.00 H new ATOM 0 HA ARG A 56 10.314 1.448 3.989 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.729 2.338 6.533 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.509 0.653 6.105 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.807 0.911 4.062 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.824 2.657 4.219 1.00 1.00 H new ATOM 0 HD2 ARG A 56 14.220 2.520 6.241 1.00 1.00 H new ATOM 0 HD3 ARG A 56 14.089 0.772 6.264 1.00 1.00 H new ATOM 0 HE ARG A 56 15.125 1.560 3.698 1.00 1.00 H new ATOM 0 HH11 ARG A 56 16.096 1.420 7.132 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.818 1.288 6.760 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.320 1.409 3.240 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.510 1.282 4.540 1.00 1.00 H new ATOM 782 N CYS A 57 8.639 0.443 5.587 1.00 1.00 N ATOM 783 CA CYS A 57 7.504 -0.040 6.355 1.00 1.00 C ATOM 784 C CYS A 57 7.910 -0.098 7.829 1.00 1.00 C ATOM 785 O CYS A 57 9.089 -0.253 8.146 1.00 1.00 O ATOM 786 CB CYS A 57 7.012 -1.396 5.844 1.00 1.00 C ATOM 787 SG CYS A 57 5.767 -1.308 4.506 1.00 1.00 S ATOM 0 H CYS A 57 9.022 -0.229 4.922 1.00 1.00 H new ATOM 0 HA CYS A 57 6.664 0.645 6.238 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.869 -1.966 5.486 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.587 -1.951 6.680 1.00 1.00 H new ATOM 792 N THR A 58 6.911 0.029 8.690 1.00 1.00 N ATOM 793 CA THR A 58 7.157 0.411 10.070 1.00 1.00 C ATOM 794 C THR A 58 7.010 -0.800 10.993 1.00 1.00 C ATOM 795 O THR A 58 7.543 -0.809 12.102 1.00 1.00 O ATOM 796 CB THR A 58 6.209 1.560 10.419 1.00 1.00 C ATOM 797 OG1 THR A 58 6.269 2.417 9.281 1.00 1.00 O ATOM 798 CG2 THR A 58 6.734 2.426 11.565 1.00 1.00 C ATOM 0 H THR A 58 5.930 -0.126 8.459 1.00 1.00 H new ATOM 0 HA THR A 58 8.180 0.762 10.207 1.00 1.00 H new ATOM 0 HB THR A 58 5.233 1.156 10.688 1.00 1.00 H new ATOM 0 HG1 THR A 58 5.489 2.258 8.710 1.00 1.00 H new ATOM 0 HG21 THR A 58 6.023 3.226 11.772 1.00 1.00 H new ATOM 0 HG22 THR A 58 6.859 1.812 12.457 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.695 2.858 11.284 1.00 1.00 H new ATOM 806 N GLY A 59 6.284 -1.793 10.501 1.00 1.00 N ATOM 807 CA GLY A 59 5.774 -2.846 11.364 1.00 1.00 C ATOM 808 C GLY A 59 4.672 -2.314 12.283 1.00 1.00 C ATOM 809 O GLY A 59 4.766 -2.430 13.504 1.00 1.00 O ATOM 0 H GLY A 59 6.037 -1.891 9.516 1.00 1.00 H new ATOM 0 HA2 GLY A 59 5.384 -3.662 10.756 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.587 -3.256 11.964 1.00 1.00 H new ATOM 813 N GLN A 60 3.651 -1.742 11.661 1.00 1.00 N ATOM 814 CA GLN A 60 2.709 -0.905 12.384 1.00 1.00 C ATOM 815 C GLN A 60 1.432 -0.715 11.563 1.00 1.00 C ATOM 816 O GLN A 60 0.331 -0.967 12.052 1.00 1.00 O ATOM 817 CB GLN A 60 3.334 0.443 12.745 1.00 1.00 C ATOM 818 CG GLN A 60 2.599 1.093 13.919 1.00 1.00 C ATOM 819 CD GLN A 60 3.177 2.475 14.231 1.00 1.00 C ATOM 820 OE1 GLN A 60 3.644 3.191 13.361 1.00 1.00 O ATOM 821 NE2 GLN A 60 3.121 2.806 15.517 1.00 1.00 N ATOM 0 H GLN A 60 3.456 -1.842 10.665 1.00 1.00 H new ATOM 0 HA GLN A 60 2.449 -1.407 13.316 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.384 0.304 13.001 1.00 1.00 H new ATOM 0 HB3 GLN A 60 3.302 1.106 11.880 1.00 1.00 H new ATOM 0 HG2 GLN A 60 1.539 1.183 13.684 1.00 1.00 H new ATOM 0 HG3 GLN A 60 2.677 0.455 14.799 1.00 1.00 H new ATOM 0 HE21 GLN A 60 2.716 2.158 16.193 1.00 1.00 H new ATOM 0 HE22 GLN A 60 3.483 3.708 15.828 1.00 1.00 H new ATOM 830 N SER A 61 1.620 -0.271 10.329 1.00 1.00 N ATOM 831 CA SER A 61 0.666 0.630 9.704 1.00 1.00 C ATOM 832 C SER A 61 0.423 0.209 8.253 1.00 1.00 C ATOM 833 O SER A 61 1.288 -0.403 7.627 1.00 1.00 O ATOM 834 CB SER A 61 1.158 2.077 9.761 1.00 1.00 C ATOM 835 OG SER A 61 0.320 2.955 9.012 1.00 1.00 O ATOM 0 H SER A 61 2.419 -0.518 9.745 1.00 1.00 H new ATOM 0 HA SER A 61 -0.273 0.571 10.255 1.00 1.00 H new ATOM 0 HB2 SER A 61 1.194 2.407 10.799 1.00 1.00 H new ATOM 0 HB3 SER A 61 2.176 2.130 9.375 1.00 1.00 H new ATOM 0 HG SER A 61 0.875 3.559 8.476 1.00 1.00 H new ATOM 841 N ALA A 62 -0.758 0.553 7.760 1.00 1.00 N ATOM 842 CA ALA A 62 -1.089 0.304 6.368 1.00 1.00 C ATOM 843 C ALA A 62 -0.390 1.342 5.488 1.00 1.00 C ATOM 844 O ALA A 62 -0.107 1.082 4.320 1.00 1.00 O ATOM 845 CB ALA A 62 -2.609 0.321 6.194 1.00 1.00 C ATOM 0 H ALA A 62 -1.497 1.002 8.300 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.736 -0.680 6.060 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.858 0.134 5.149 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -3.055 -0.454 6.817 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.998 1.295 6.491 1.00 1.00 H new ATOM 851 N ASP A 63 -0.133 2.499 6.083 1.00 1.00 N ATOM 852 CA ASP A 63 0.503 3.587 5.360 1.00 1.00 C ATOM 853 C ASP A 63 1.842 3.917 6.021 1.00 1.00 C ATOM 854 O ASP A 63 2.058 3.598 7.190 1.00 1.00 O ATOM 855 CB ASP A 63 -0.363 4.848 5.388 1.00 1.00 C ATOM 856 CG ASP A 63 0.047 5.936 4.396 1.00 1.00 C ATOM 857 OD1 ASP A 63 -0.268 5.862 3.199 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.732 6.907 4.902 1.00 1.00 O ATOM 0 H ASP A 63 -0.354 2.706 7.057 1.00 1.00 H new ATOM 0 HA ASP A 63 0.643 3.270 4.327 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.396 4.565 5.187 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.337 5.266 6.394 1.00 1.00 H new ATOM 863 N CYS A 64 2.708 4.553 5.246 1.00 1.00 N ATOM 864 CA CYS A 64 4.054 4.846 5.708 1.00 1.00 C ATOM 865 C CYS A 64 4.017 6.159 6.493 1.00 1.00 C ATOM 866 O CYS A 64 3.285 7.080 6.135 1.00 1.00 O ATOM 867 CB CYS A 64 5.051 4.901 4.550 1.00 1.00 C ATOM 868 SG CYS A 64 6.627 4.021 4.852 1.00 1.00 S ATOM 0 H CYS A 64 2.503 4.874 4.300 1.00 1.00 H new ATOM 0 HA CYS A 64 4.400 4.044 6.360 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.579 4.479 3.663 1.00 1.00 H new ATOM 0 HB3 CYS A 64 5.271 5.945 4.328 1.00 1.00 H new ATOM 873 N PRO A 65 4.838 6.205 7.577 1.00 1.00 N ATOM 874 CA PRO A 65 5.176 7.469 8.206 1.00 1.00 C ATOM 875 C PRO A 65 6.189 8.248 7.364 1.00 1.00 C ATOM 876 O PRO A 65 5.854 9.276 6.777 1.00 1.00 O ATOM 877 CB PRO A 65 5.709 7.095 9.580 1.00 1.00 C ATOM 878 CG PRO A 65 6.084 5.624 9.495 1.00 1.00 C ATOM 879 CD PRO A 65 5.462 5.057 8.229 1.00 1.00 C ATOM 0 HA PRO A 65 4.319 8.137 8.294 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.574 7.704 9.843 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.956 7.262 10.350 1.00 1.00 H new ATOM 0 HG2 PRO A 65 7.167 5.507 9.474 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.723 5.087 10.372 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.216 4.599 7.588 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.728 4.285 8.460 1.00 1.00 H new ATOM 887 N ARG A 66 7.407 7.728 7.331 1.00 1.00 N ATOM 888 CA ARG A 66 8.532 8.489 6.817 1.00 1.00 C ATOM 889 C ARG A 66 9.756 7.585 6.654 1.00 1.00 C ATOM 890 O ARG A 66 10.355 7.533 5.582 1.00 1.00 O ATOM 891 CB ARG A 66 8.884 9.649 7.751 1.00 1.00 C ATOM 892 CG ARG A 66 9.720 10.705 7.024 1.00 1.00 C ATOM 893 CD ARG A 66 8.843 11.863 6.543 1.00 1.00 C ATOM 894 NE ARG A 66 9.654 12.821 5.760 1.00 1.00 N ATOM 895 CZ ARG A 66 9.872 12.717 4.431 1.00 1.00 C ATOM 896 NH1 ARG A 66 9.446 11.633 3.749 1.00 1.00 N ATOM 897 NH2 ARG A 66 10.509 13.693 3.809 1.00 1.00 N ATOM 0 H ARG A 66 7.639 6.788 7.652 1.00 1.00 H new ATOM 0 HA ARG A 66 8.243 8.893 5.847 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.970 10.103 8.133 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.436 9.272 8.612 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.494 11.083 7.691 1.00 1.00 H new ATOM 0 HG3 ARG A 66 10.227 10.250 6.173 1.00 1.00 H new ATOM 0 HD2 ARG A 66 8.025 11.481 5.931 1.00 1.00 H new ATOM 0 HD3 ARG A 66 8.393 12.368 7.397 1.00 1.00 H new ATOM 0 HE ARG A 66 10.074 13.608 6.254 1.00 1.00 H new ATOM 0 HH11 ARG A 66 8.955 10.884 4.237 1.00 1.00 H new ATOM 0 HH12 ARG A 66 9.615 11.563 2.746 1.00 1.00 H new ATOM 0 HH21 ARG A 66 10.828 14.509 4.332 1.00 1.00 H new ATOM 0 HH22 ARG A 66 10.682 13.631 2.806 1.00 1.00 H new ATOM 910 N TYR A 67 10.090 6.896 7.736 1.00 1.00 N ATOM 911 CA TYR A 67 11.225 5.988 7.723 1.00 1.00 C ATOM 912 C TYR A 67 11.131 4.977 8.866 1.00 1.00 C ATOM 913 O TYR A 67 10.317 5.136 9.774 1.00 1.00 O ATOM 914 CB TYR A 67 12.465 6.861 7.929 1.00 1.00 C ATOM 915 CG TYR A 67 13.788 6.127 7.705 1.00 1.00 C ATOM 916 CD1 TYR A 67 14.332 6.056 6.439 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.438 5.534 8.769 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.577 5.363 6.227 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.682 4.842 8.558 1.00 1.00 C ATOM 920 CZ TYR A 67 16.191 4.790 7.297 1.00 1.00 C ATOM 921 OH TYR A 67 17.366 4.138 7.098 1.00 1.00 O ATOM 0 H TYR A 67 9.595 6.948 8.626 1.00 1.00 H new ATOM 0 HA TYR A 67 11.259 5.428 6.788 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.414 7.712 7.250 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.451 7.261 8.943 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.824 6.520 5.607 1.00 1.00 H new ATOM 0 HD2 TYR A 67 14.013 5.590 9.760 1.00 1.00 H new ATOM 0 HE1 TYR A 67 16.013 5.300 5.241 1.00 1.00 H new ATOM 0 HE2 TYR A 67 16.200 4.374 9.382 1.00 1.00 H new ATOM 0 HH TYR A 67 17.690 3.780 7.951 1.00 1.00 H new ATOM 931 N HIS A 68 11.976 3.959 8.785 1.00 1.00 N ATOM 932 CA HIS A 68 12.076 2.982 9.855 1.00 1.00 C ATOM 933 C HIS A 68 13.487 2.392 9.882 1.00 1.00 C ATOM 934 O HIS A 68 13.953 2.087 11.001 1.00 1.00 O ATOM 935 CB HIS A 68 10.990 1.913 9.718 1.00 1.00 C ATOM 936 CG HIS A 68 11.031 0.853 10.793 1.00 1.00 C ATOM 937 ND1 HIS A 68 10.327 0.962 11.980 1.00 1.00 N ATOM 938 CD2 HIS A 68 11.698 -0.335 10.848 1.00 1.00 C ATOM 939 CE1 HIS A 68 10.568 -0.118 12.709 1.00 1.00 C ATOM 940 NE2 HIS A 68 11.418 -0.920 12.006 1.00 1.00 N ATOM 941 OXT HIS A 68 14.068 2.261 8.783 1.00 1.00 O ATOM 0 H HIS A 68 12.598 3.790 7.994 1.00 1.00 H new ATOM 0 HA HIS A 68 11.905 3.470 10.814 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.014 2.397 9.737 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.089 1.432 8.745 1.00 1.00 H new ATOM 0 HD2 HIS A 68 12.344 -0.733 10.080 1.00 1.00 H new ATOM 0 HE1 HIS A 68 10.162 -0.327 13.688 1.00 1.00 H new ATOM 0 HE2 HIS A 68 11.779 -1.821 12.319 1.00 1.00 H new