USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 438 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 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 19 SER OG : rot -20:sc= 1.58 USER MOD Set 1.3: A 51 THR OG1 : rot -88:sc= -1.14! USER MOD Single : A 6 GLN :FLIP amide:sc= 0.247 F(o=-0.7!,f=0.25) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0403 USER MOD Single : A 14 ASN : amide:sc= 0.219 X(o=0.22,f=-0.095) USER MOD Single : A 18 ASN : amide:sc= 1.15 K(o=1.2,f=-1.2) USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 0.794 (180deg=0.74!) USER MOD Single : A 28 SER OG : rot -32:sc= 0.438 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 40 LYS NZ :NH3+ 167:sc= 0.728 (180deg=0.0352) USER MOD Single : A 41 ASN : amide:sc= -0.827 K(o=-0.83,f=-1.6) USER MOD Single : A 46 LYS NZ :NH3+ 146:sc= 0.778 (180deg=-1.28!) USER MOD Single : A 48 LYS NZ :NH3+ -127:sc= 0.696 (180deg=-0.0379) USER MOD Single : A 57 MET CE :methyl -129:sc= -0.224 (180deg=-0.435) USER MOD Single : A 58 ASN : amide:sc= -0.29 X(o=-0.29,f=-0.5) USER MOD Single : A 60 LYS NZ :NH3+ -161:sc= -0.442 (180deg=-0.963) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.417 5.489 4.455 1.00 0.00 N ATOM 22 CA CYS A 2 2.439 6.524 4.276 1.00 0.00 C ATOM 23 C CYS A 2 2.780 7.721 5.143 1.00 0.00 C ATOM 24 O CYS A 2 2.790 8.855 4.671 1.00 0.00 O ATOM 25 CB CYS A 2 1.036 6.025 4.570 1.00 0.00 C ATOM 26 SG CYS A 2 0.440 4.811 3.378 1.00 0.00 S ATOM 0 HA CYS A 2 2.460 6.830 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.017 5.584 5.566 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.353 6.874 4.585 1.00 0.00 H new ATOM 31 N GLU A 3 3.112 7.431 6.381 1.00 0.00 N ATOM 32 CA GLU A 3 3.418 8.408 7.430 1.00 0.00 C ATOM 33 C GLU A 3 4.620 9.303 7.108 1.00 0.00 C ATOM 34 O GLU A 3 4.466 10.487 6.918 1.00 0.00 O ATOM 35 CB GLU A 3 3.636 7.729 8.825 1.00 0.00 C ATOM 36 CG GLU A 3 3.717 6.179 8.861 1.00 0.00 C ATOM 37 CD GLU A 3 4.665 5.577 7.841 1.00 0.00 C ATOM 38 OE1 GLU A 3 5.845 5.912 7.810 1.00 0.00 O ATOM 39 OE2 GLU A 3 4.170 4.854 6.948 1.00 0.00 O ATOM 0 H GLU A 3 3.182 6.468 6.710 1.00 0.00 H new ATOM 0 HA GLU A 3 2.535 9.046 7.474 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.558 8.124 9.251 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.823 8.039 9.481 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.029 5.867 9.858 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.720 5.771 8.697 1.00 0.00 H new ATOM 46 N ARG A 4 5.798 8.714 7.071 1.00 0.00 N ATOM 47 CA ARG A 4 7.055 9.437 6.864 1.00 0.00 C ATOM 48 C ARG A 4 7.032 10.381 5.634 1.00 0.00 C ATOM 49 O ARG A 4 7.299 11.574 5.746 1.00 0.00 O ATOM 50 CB ARG A 4 8.190 8.421 6.705 1.00 0.00 C ATOM 51 CG ARG A 4 9.552 9.029 6.421 1.00 0.00 C ATOM 52 CD ARG A 4 10.546 7.956 6.012 1.00 0.00 C ATOM 53 NE ARG A 4 10.126 7.258 4.773 1.00 0.00 N ATOM 54 CZ ARG A 4 10.920 6.534 3.969 1.00 0.00 C ATOM 55 NH1 ARG A 4 12.218 6.367 4.264 1.00 0.00 N ATOM 56 NH2 ARG A 4 10.408 5.976 2.881 1.00 0.00 N ATOM 0 H ARG A 4 5.920 7.708 7.184 1.00 0.00 H new ATOM 0 HA ARG A 4 7.207 10.071 7.738 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.256 7.825 7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.936 7.738 5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.466 9.772 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.915 9.549 7.307 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.526 8.408 5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.651 7.231 6.819 1.00 0.00 H new ATOM 0 HE ARG A 4 9.144 7.335 4.508 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.609 6.792 5.105 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.814 5.815 3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.419 6.099 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.003 5.424 2.263 1.00 0.00 H new ATOM 70 N GLU A 5 6.748 9.810 4.494 1.00 0.00 N ATOM 71 CA GLU A 5 6.776 10.469 3.234 1.00 0.00 C ATOM 72 C GLU A 5 5.619 11.426 2.928 1.00 0.00 C ATOM 73 O GLU A 5 5.837 12.622 2.772 1.00 0.00 O ATOM 74 CB GLU A 5 6.989 9.457 2.104 1.00 0.00 C ATOM 75 CG GLU A 5 6.269 8.101 2.213 1.00 0.00 C ATOM 76 CD GLU A 5 6.936 7.166 3.197 1.00 0.00 C ATOM 77 OE1 GLU A 5 7.854 6.429 2.830 1.00 0.00 O ATOM 78 OE2 GLU A 5 6.557 7.162 4.373 1.00 0.00 O ATOM 0 H GLU A 5 6.480 8.828 4.425 1.00 0.00 H new ATOM 0 HA GLU A 5 7.631 11.141 3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 5 6.680 9.927 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 5 8.059 9.263 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.235 8.266 2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.240 7.629 1.231 1.00 0.00 H new ATOM 85 N GLN A 6 4.404 10.931 2.883 1.00 0.00 N ATOM 86 CA GLN A 6 3.297 11.767 2.405 1.00 0.00 C ATOM 87 C GLN A 6 2.326 12.066 3.488 1.00 0.00 C ATOM 88 O GLN A 6 1.268 12.648 3.278 1.00 0.00 O ATOM 89 CB GLN A 6 2.642 11.220 1.130 1.00 0.00 C ATOM 90 CG GLN A 6 2.456 9.714 1.049 1.00 0.00 C ATOM 91 CD GLN A 6 1.835 9.302 -0.278 1.00 0.00 C ATOM 92 OE1 GLN A 6 2.158 10.014 -1.333 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 1.094 8.336 -0.357 1.00 0.00 N flip ATOM 0 H GLN A 6 4.148 9.983 3.160 1.00 0.00 H new ATOM 0 HA GLN A 6 3.728 12.724 2.109 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.664 11.690 1.022 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.243 11.535 0.277 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.420 9.220 1.170 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.821 9.380 1.869 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.861 7.802 0.480 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.707 8.062 -1.260 1.00 0.00 H new ATOM 102 N GLN A 7 2.741 11.670 4.637 1.00 0.00 N ATOM 103 CA GLN A 7 2.112 11.906 5.897 1.00 0.00 C ATOM 104 C GLN A 7 0.669 11.410 6.022 1.00 0.00 C ATOM 105 O GLN A 7 -0.107 11.920 6.828 1.00 0.00 O ATOM 106 CB GLN A 7 2.310 13.345 6.374 1.00 0.00 C ATOM 107 CG GLN A 7 3.776 13.698 6.578 1.00 0.00 C ATOM 108 CD GLN A 7 4.017 15.144 6.949 1.00 0.00 C ATOM 109 OE1 GLN A 7 3.195 15.799 7.578 1.00 0.00 O ATOM 110 NE2 GLN A 7 5.159 15.652 6.563 1.00 0.00 N ATOM 0 H GLN A 7 3.599 11.128 4.734 1.00 0.00 H new ATOM 0 HA GLN A 7 2.644 11.260 6.595 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.874 14.028 5.646 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.771 13.491 7.310 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.187 13.060 7.361 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.324 13.473 5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.822 15.079 6.041 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.387 16.621 6.785 1.00 0.00 H new ATOM 119 N LEU A 8 0.333 10.375 5.298 1.00 0.00 N ATOM 120 CA LEU A 8 -0.961 9.803 5.441 1.00 0.00 C ATOM 121 C LEU A 8 -0.904 8.723 6.455 1.00 0.00 C ATOM 122 O LEU A 8 0.161 8.260 6.862 1.00 0.00 O ATOM 123 CB LEU A 8 -1.547 9.154 4.160 1.00 0.00 C ATOM 124 CG LEU A 8 -1.962 10.014 2.981 1.00 0.00 C ATOM 125 CD1 LEU A 8 -2.632 11.295 3.396 1.00 0.00 C ATOM 126 CD2 LEU A 8 -0.855 10.186 1.988 1.00 0.00 C ATOM 0 H LEU A 8 0.937 9.921 4.613 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.603 10.641 5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.808 8.441 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.422 8.579 4.462 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.739 9.467 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.905 11.867 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.529 11.067 3.971 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.948 11.882 4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.200 10.809 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.003 10.664 2.472 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.554 9.211 1.606 1.00 0.00 H new ATOM 138 N GLU A 9 -2.036 8.317 6.823 1.00 0.00 N ATOM 139 CA GLU A 9 -2.216 7.158 7.617 1.00 0.00 C ATOM 140 C GLU A 9 -2.179 6.021 6.609 1.00 0.00 C ATOM 141 O GLU A 9 -2.388 6.248 5.413 1.00 0.00 O ATOM 142 CB GLU A 9 -3.583 7.228 8.238 1.00 0.00 C ATOM 143 CG GLU A 9 -3.932 6.184 9.270 1.00 0.00 C ATOM 144 CD GLU A 9 -5.391 6.303 9.629 1.00 0.00 C ATOM 145 OE1 GLU A 9 -6.233 5.854 8.821 1.00 0.00 O ATOM 146 OE2 GLU A 9 -5.726 6.895 10.660 1.00 0.00 O ATOM 0 H GLU A 9 -2.907 8.789 6.579 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.476 7.044 8.409 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.693 8.209 8.701 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.320 7.169 7.437 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.722 5.188 8.881 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.315 6.315 10.159 1.00 0.00 H new ATOM 153 N SER A 10 -1.870 4.880 7.025 1.00 0.00 N ATOM 154 CA SER A 10 -1.845 3.767 6.182 1.00 0.00 C ATOM 155 C SER A 10 -3.230 3.137 6.108 1.00 0.00 C ATOM 156 O SER A 10 -4.012 3.269 7.041 1.00 0.00 O ATOM 157 CB SER A 10 -0.883 2.852 6.797 1.00 0.00 C ATOM 158 OG SER A 10 -1.281 2.535 8.131 1.00 0.00 O ATOM 0 H SER A 10 -1.618 4.678 7.992 1.00 0.00 H new ATOM 0 HA SER A 10 -1.563 4.020 5.160 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.810 1.939 6.206 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.108 3.307 6.804 1.00 0.00 H new ATOM 0 HG SER A 10 -0.629 1.921 8.530 1.00 0.00 H new ATOM 164 N CYS A 11 -3.521 2.440 5.051 1.00 0.00 N ATOM 165 CA CYS A 11 -4.826 1.821 4.926 1.00 0.00 C ATOM 166 C CYS A 11 -4.668 0.520 4.140 1.00 0.00 C ATOM 167 O CYS A 11 -3.570 0.223 3.657 1.00 0.00 O ATOM 168 CB CYS A 11 -5.843 2.781 4.234 1.00 0.00 C ATOM 169 SG CYS A 11 -5.973 2.601 2.432 1.00 0.00 S ATOM 0 H CYS A 11 -2.889 2.281 4.267 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.226 1.604 5.917 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.828 2.617 4.671 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.560 3.809 4.461 1.00 0.00 H new ATOM 174 N ALA A 12 -5.727 -0.251 4.017 1.00 0.00 N ATOM 175 CA ALA A 12 -5.677 -1.491 3.290 1.00 0.00 C ATOM 176 C ALA A 12 -6.766 -1.497 2.239 1.00 0.00 C ATOM 177 O ALA A 12 -7.946 -1.420 2.571 1.00 0.00 O ATOM 178 CB ALA A 12 -5.840 -2.669 4.241 1.00 0.00 C ATOM 0 H ALA A 12 -6.640 -0.034 4.417 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.708 -1.586 2.800 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.800 -3.601 3.676 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.036 -2.656 4.977 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.800 -2.595 4.751 1.00 0.00 H new ATOM 184 N CYS A 13 -6.362 -1.530 0.992 1.00 0.00 N ATOM 185 CA CYS A 13 -7.280 -1.559 -0.124 1.00 0.00 C ATOM 186 C CYS A 13 -8.057 -2.870 -0.167 1.00 0.00 C ATOM 187 O CYS A 13 -7.528 -3.939 0.179 1.00 0.00 O ATOM 188 CB CYS A 13 -6.510 -1.316 -1.413 1.00 0.00 C ATOM 189 SG CYS A 13 -5.650 0.309 -1.474 1.00 0.00 S ATOM 0 H CYS A 13 -5.379 -1.538 0.720 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.017 -0.765 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.774 -2.110 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.200 -1.383 -2.254 1.00 0.00 H new ATOM 194 N ASN A 14 -9.306 -2.770 -0.589 1.00 0.00 N ATOM 195 CA ASN A 14 -10.253 -3.882 -0.627 1.00 0.00 C ATOM 196 C ASN A 14 -9.856 -4.790 -1.750 1.00 0.00 C ATOM 197 O ASN A 14 -10.064 -6.002 -1.721 1.00 0.00 O ATOM 198 CB ASN A 14 -11.670 -3.373 -0.965 1.00 0.00 C ATOM 199 CG ASN A 14 -12.058 -2.090 -0.265 1.00 0.00 C ATOM 200 OD1 ASN A 14 -12.623 -2.095 0.819 1.00 0.00 O ATOM 201 ND2 ASN A 14 -11.756 -0.970 -0.900 1.00 0.00 N ATOM 0 H ASN A 14 -9.704 -1.893 -0.924 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.248 -4.380 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.740 -3.220 -2.042 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.392 -4.147 -0.705 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.995 -0.069 -0.486 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.284 -1.007 -1.803 1.00 0.00 H new ATOM 208 N GLU A 15 -9.325 -4.164 -2.761 1.00 0.00 N ATOM 209 CA GLU A 15 -8.906 -4.784 -3.942 1.00 0.00 C ATOM 210 C GLU A 15 -7.761 -5.731 -3.643 1.00 0.00 C ATOM 211 O GLU A 15 -6.757 -5.318 -3.057 1.00 0.00 O ATOM 212 CB GLU A 15 -8.440 -3.747 -4.978 1.00 0.00 C ATOM 213 CG GLU A 15 -9.340 -2.518 -5.166 1.00 0.00 C ATOM 214 CD GLU A 15 -9.184 -1.501 -4.040 1.00 0.00 C ATOM 215 OE1 GLU A 15 -8.208 -0.757 -4.066 1.00 0.00 O ATOM 216 OE2 GLU A 15 -10.004 -1.508 -3.085 1.00 0.00 O ATOM 0 H GLU A 15 -9.174 -3.155 -2.763 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.753 -5.334 -4.353 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.446 -3.402 -4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.340 -4.248 -5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.104 -2.041 -6.117 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.380 -2.839 -5.220 1.00 0.00 H new ATOM 223 N THR A 16 -7.911 -6.984 -4.044 1.00 0.00 N ATOM 224 CA THR A 16 -6.888 -8.003 -3.865 1.00 0.00 C ATOM 225 C THR A 16 -5.528 -7.537 -4.337 1.00 0.00 C ATOM 226 O THR A 16 -4.525 -7.667 -3.623 1.00 0.00 O ATOM 227 CB THR A 16 -7.263 -9.274 -4.629 1.00 0.00 C ATOM 228 OG1 THR A 16 -8.471 -9.811 -4.090 1.00 0.00 O ATOM 229 CG2 THR A 16 -6.128 -10.302 -4.581 1.00 0.00 C ATOM 0 H THR A 16 -8.753 -7.325 -4.507 1.00 0.00 H new ATOM 0 HA THR A 16 -6.831 -8.206 -2.796 1.00 0.00 H new ATOM 0 HB THR A 16 -7.424 -9.024 -5.678 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.714 -10.625 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.422 -11.195 -5.132 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.232 -9.876 -5.032 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.921 -10.567 -3.544 1.00 0.00 H new ATOM 237 N ASP A 17 -5.508 -6.969 -5.496 1.00 0.00 N ATOM 238 CA ASP A 17 -4.283 -6.547 -6.092 1.00 0.00 C ATOM 239 C ASP A 17 -3.647 -5.419 -5.279 1.00 0.00 C ATOM 240 O ASP A 17 -2.463 -5.484 -4.908 1.00 0.00 O ATOM 241 CB ASP A 17 -4.526 -6.062 -7.494 1.00 0.00 C ATOM 242 CG ASP A 17 -3.263 -5.536 -8.127 1.00 0.00 C ATOM 243 OD1 ASP A 17 -2.458 -6.329 -8.612 1.00 0.00 O ATOM 244 OD2 ASP A 17 -3.019 -4.318 -8.058 1.00 0.00 O ATOM 0 H ASP A 17 -6.339 -6.784 -6.057 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.607 -7.402 -6.111 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.924 -6.878 -8.098 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.282 -5.277 -7.482 1.00 0.00 H new ATOM 249 N ASN A 18 -4.463 -4.423 -4.940 1.00 0.00 N ATOM 250 CA ASN A 18 -3.974 -3.238 -4.240 1.00 0.00 C ATOM 251 C ASN A 18 -3.576 -3.535 -2.844 1.00 0.00 C ATOM 252 O ASN A 18 -2.771 -2.830 -2.269 1.00 0.00 O ATOM 253 CB ASN A 18 -4.936 -2.045 -4.269 1.00 0.00 C ATOM 254 CG ASN A 18 -5.050 -1.356 -5.611 1.00 0.00 C ATOM 255 OD1 ASN A 18 -4.115 -1.346 -6.401 1.00 0.00 O ATOM 256 ND2 ASN A 18 -6.180 -0.740 -5.860 1.00 0.00 N ATOM 0 H ASN A 18 -5.463 -4.413 -5.138 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.091 -2.941 -4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.926 -2.387 -3.966 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.610 -1.315 -3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.301 -0.231 -6.736 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.938 -0.770 -5.178 1.00 0.00 H new ATOM 263 N SER A 19 -4.084 -4.610 -2.309 1.00 0.00 N ATOM 264 CA SER A 19 -3.744 -4.977 -0.944 1.00 0.00 C ATOM 265 C SER A 19 -2.316 -5.527 -0.843 1.00 0.00 C ATOM 266 O SER A 19 -1.845 -5.844 0.233 1.00 0.00 O ATOM 267 CB SER A 19 -4.779 -5.930 -0.317 1.00 0.00 C ATOM 268 OG SER A 19 -4.914 -7.160 -1.040 1.00 0.00 O ATOM 0 H SER A 19 -4.727 -5.246 -2.781 1.00 0.00 H new ATOM 0 HA SER A 19 -3.776 -4.061 -0.355 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.489 -6.148 0.711 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.747 -5.431 -0.275 1.00 0.00 H new ATOM 0 HG SER A 19 -4.577 -7.042 -1.952 1.00 0.00 H new ATOM 274 N CYS A 20 -1.641 -5.640 -1.980 1.00 0.00 N ATOM 275 CA CYS A 20 -0.260 -6.059 -1.988 1.00 0.00 C ATOM 276 C CYS A 20 0.608 -4.816 -2.211 1.00 0.00 C ATOM 277 O CYS A 20 1.805 -4.892 -2.467 1.00 0.00 O ATOM 278 CB CYS A 20 -0.016 -7.082 -3.086 1.00 0.00 C ATOM 279 SG CYS A 20 1.417 -8.173 -2.813 1.00 0.00 S ATOM 0 H CYS A 20 -2.033 -5.446 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.007 -6.531 -1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.908 -7.699 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.122 -6.555 -4.030 1.00 0.00 H new ATOM 284 N LYS A 21 -0.021 -3.670 -2.160 1.00 0.00 N ATOM 285 CA LYS A 21 0.631 -2.418 -2.240 1.00 0.00 C ATOM 286 C LYS A 21 0.333 -1.658 -1.044 1.00 0.00 C ATOM 287 O LYS A 21 -0.583 -1.966 -0.282 1.00 0.00 O ATOM 288 CB LYS A 21 0.254 -1.614 -3.489 1.00 0.00 C ATOM 289 CG LYS A 21 0.737 -2.149 -4.845 1.00 0.00 C ATOM 290 CD LYS A 21 -0.137 -3.258 -5.426 1.00 0.00 C ATOM 291 CE LYS A 21 0.347 -3.645 -6.827 1.00 0.00 C ATOM 292 NZ LYS A 21 -0.504 -4.668 -7.472 1.00 0.00 N ATOM 0 H LYS A 21 -1.033 -3.596 -2.058 1.00 0.00 H new ATOM 0 HA LYS A 21 1.701 -2.610 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.833 -1.537 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.642 -0.602 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.777 -1.323 -5.555 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.754 -2.524 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.111 -4.130 -4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.174 -2.925 -5.472 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.373 -2.754 -7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.369 -4.019 -6.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.039 -5.012 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.648 -5.463 -6.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.424 -4.250 -7.717 1.00 0.00 H new ATOM 306 N VAL A 22 1.137 -0.709 -0.862 1.00 0.00 N ATOM 307 CA VAL A 22 1.033 0.151 0.199 1.00 0.00 C ATOM 308 C VAL A 22 -0.029 1.128 -0.094 1.00 0.00 C ATOM 309 O VAL A 22 0.083 1.907 -0.993 1.00 0.00 O ATOM 310 CB VAL A 22 2.351 0.849 0.421 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.192 1.913 1.493 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.400 -0.209 0.780 1.00 0.00 C ATOM 0 H VAL A 22 1.920 -0.508 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 22 0.782 -0.397 1.107 1.00 0.00 H new ATOM 0 HB VAL A 22 2.685 1.363 -0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.146 2.416 1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.446 2.642 1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.869 1.446 2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.363 0.275 0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.095 -0.730 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.489 -0.925 -0.037 1.00 0.00 H new ATOM 322 N CYS A 23 -1.074 0.985 0.574 1.00 0.00 N ATOM 323 CA CYS A 23 -2.157 1.923 0.464 1.00 0.00 C ATOM 324 C CYS A 23 -2.102 2.952 1.587 1.00 0.00 C ATOM 325 O CYS A 23 -1.782 2.625 2.743 1.00 0.00 O ATOM 326 CB CYS A 23 -3.506 1.239 0.463 1.00 0.00 C ATOM 327 SG CYS A 23 -3.756 -0.049 -0.809 1.00 0.00 S ATOM 0 H CYS A 23 -1.238 0.219 1.228 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.037 2.430 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.662 0.788 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.276 2.000 0.336 1.00 0.00 H new ATOM 332 N CYS A 24 -2.449 4.167 1.257 1.00 0.00 N ATOM 333 CA CYS A 24 -2.441 5.267 2.153 1.00 0.00 C ATOM 334 C CYS A 24 -3.855 5.713 2.317 1.00 0.00 C ATOM 335 O CYS A 24 -4.727 5.338 1.516 1.00 0.00 O ATOM 336 CB CYS A 24 -1.517 6.384 1.644 1.00 0.00 C ATOM 337 SG CYS A 24 0.239 5.921 1.689 1.00 0.00 S ATOM 0 H CYS A 24 -2.755 4.416 0.317 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.040 4.981 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.794 6.641 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.668 7.278 2.249 1.00 0.00 H new ATOM 342 N ARG A 25 -4.107 6.499 3.298 1.00 0.00 N ATOM 343 CA ARG A 25 -5.442 6.770 3.664 1.00 0.00 C ATOM 344 C ARG A 25 -5.774 8.204 3.389 1.00 0.00 C ATOM 345 O ARG A 25 -5.140 9.116 3.911 1.00 0.00 O ATOM 346 CB ARG A 25 -5.634 6.369 5.129 1.00 0.00 C ATOM 347 CG ARG A 25 -7.047 6.426 5.650 1.00 0.00 C ATOM 348 CD ARG A 25 -7.279 7.747 6.369 1.00 0.00 C ATOM 349 NE ARG A 25 -8.670 7.966 6.794 1.00 0.00 N ATOM 350 CZ ARG A 25 -9.091 7.937 8.075 1.00 0.00 C ATOM 351 NH1 ARG A 25 -8.346 7.367 9.021 1.00 0.00 N ATOM 352 NH2 ARG A 25 -10.303 8.417 8.387 1.00 0.00 N ATOM 0 H ARG A 25 -3.399 6.968 3.864 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.140 6.184 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.261 5.353 5.259 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.014 7.018 5.747 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.753 6.321 4.826 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.227 5.594 6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.632 7.789 7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.979 8.563 5.712 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.364 8.153 6.070 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.448 6.947 8.779 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.673 7.350 9.987 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.902 8.802 7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.626 8.397 9.354 1.00 0.00 H new ATOM 366 N ASP A 26 -6.759 8.376 2.563 1.00 0.00 N ATOM 367 CA ASP A 26 -7.229 9.631 2.127 1.00 0.00 C ATOM 368 C ASP A 26 -8.090 10.241 3.213 1.00 0.00 C ATOM 369 O ASP A 26 -8.509 9.582 4.175 1.00 0.00 O ATOM 370 CB ASP A 26 -8.017 9.399 0.824 1.00 0.00 C ATOM 371 CG ASP A 26 -8.744 10.590 0.212 1.00 0.00 C ATOM 372 OD1 ASP A 26 -9.845 10.902 0.683 1.00 0.00 O ATOM 373 OD2 ASP A 26 -8.276 11.177 -0.749 1.00 0.00 O ATOM 0 H ASP A 26 -7.277 7.595 2.160 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.414 10.328 1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.324 9.010 0.078 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.753 8.618 1.012 1.00 0.00 H new ATOM 378 N LEU A 27 -8.418 11.413 2.973 1.00 0.00 N ATOM 379 CA LEU A 27 -9.072 12.314 3.847 1.00 0.00 C ATOM 380 C LEU A 27 -10.505 11.896 4.048 1.00 0.00 C ATOM 381 O LEU A 27 -11.038 11.919 5.149 1.00 0.00 O ATOM 382 CB LEU A 27 -9.045 13.719 3.246 1.00 0.00 C ATOM 383 CG LEU A 27 -7.681 14.388 2.987 1.00 0.00 C ATOM 384 CD1 LEU A 27 -6.984 13.780 1.775 1.00 0.00 C ATOM 385 CD2 LEU A 27 -7.853 15.887 2.808 1.00 0.00 C ATOM 0 H LEU A 27 -8.226 11.838 2.066 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.556 12.308 4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.581 13.683 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.613 14.372 3.908 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.049 14.209 3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.025 14.275 1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.820 12.716 1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.608 13.914 0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.881 16.346 2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.510 16.079 1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.292 16.313 3.710 1.00 0.00 H new ATOM 397 N SER A 28 -11.079 11.442 2.974 1.00 0.00 N ATOM 398 CA SER A 28 -12.433 11.033 2.918 1.00 0.00 C ATOM 399 C SER A 28 -12.510 9.557 3.277 1.00 0.00 C ATOM 400 O SER A 28 -13.567 8.935 3.214 1.00 0.00 O ATOM 401 CB SER A 28 -12.994 11.313 1.508 1.00 0.00 C ATOM 402 OG SER A 28 -14.348 10.911 1.366 1.00 0.00 O ATOM 0 H SER A 28 -10.590 11.346 2.084 1.00 0.00 H new ATOM 0 HA SER A 28 -13.039 11.592 3.631 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.912 12.379 1.294 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.385 10.791 0.769 1.00 0.00 H new ATOM 0 HG SER A 28 -14.518 10.129 1.931 1.00 0.00 H new ATOM 408 N GLY A 29 -11.367 9.019 3.657 1.00 0.00 N ATOM 409 CA GLY A 29 -11.261 7.673 4.040 1.00 0.00 C ATOM 410 C GLY A 29 -11.180 6.741 2.866 1.00 0.00 C ATOM 411 O GLY A 29 -11.521 5.574 2.963 1.00 0.00 O ATOM 0 H GLY A 29 -10.488 9.534 3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.375 7.545 4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.122 7.405 4.653 1.00 0.00 H new ATOM 415 N ARG A 30 -10.728 7.264 1.758 1.00 0.00 N ATOM 416 CA ARG A 30 -10.576 6.476 0.563 1.00 0.00 C ATOM 417 C ARG A 30 -9.261 5.730 0.657 1.00 0.00 C ATOM 418 O ARG A 30 -8.280 6.264 1.199 1.00 0.00 O ATOM 419 CB ARG A 30 -10.508 7.384 -0.668 1.00 0.00 C ATOM 420 CG ARG A 30 -11.620 8.407 -0.784 1.00 0.00 C ATOM 421 CD ARG A 30 -11.295 9.402 -1.887 1.00 0.00 C ATOM 422 NE ARG A 30 -12.255 10.513 -1.958 1.00 0.00 N ATOM 423 CZ ARG A 30 -11.908 11.820 -2.032 1.00 0.00 C ATOM 424 NH1 ARG A 30 -10.644 12.208 -1.801 1.00 0.00 N ATOM 425 NH2 ARG A 30 -12.851 12.744 -2.248 1.00 0.00 N ATOM 0 H ARG A 30 -10.456 8.242 1.657 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.423 5.796 0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.553 7.910 -0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.518 6.759 -1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.564 7.907 -1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.745 8.930 0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.295 9.803 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.278 8.882 -2.845 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.249 10.284 -1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.933 11.516 -1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.395 13.195 -1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.825 12.463 -2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.596 13.730 -2.305 1.00 0.00 H new ATOM 439 N CYS A 31 -9.238 4.525 0.195 1.00 0.00 N ATOM 440 CA CYS A 31 -8.002 3.819 0.099 1.00 0.00 C ATOM 441 C CYS A 31 -7.363 4.096 -1.210 1.00 0.00 C ATOM 442 O CYS A 31 -7.945 3.860 -2.265 1.00 0.00 O ATOM 443 CB CYS A 31 -8.133 2.331 0.378 1.00 0.00 C ATOM 444 SG CYS A 31 -7.881 1.946 2.131 1.00 0.00 S ATOM 0 H CYS A 31 -10.058 4.008 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.350 4.191 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -9.121 1.990 0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.406 1.784 -0.222 1.00 0.00 H new ATOM 449 N VAL A 32 -6.209 4.660 -1.139 1.00 0.00 N ATOM 450 CA VAL A 32 -5.483 5.023 -2.263 1.00 0.00 C ATOM 451 C VAL A 32 -4.083 4.429 -2.180 1.00 0.00 C ATOM 452 O VAL A 32 -3.387 4.643 -1.195 1.00 0.00 O ATOM 453 CB VAL A 32 -5.465 6.581 -2.473 1.00 0.00 C ATOM 454 CG1 VAL A 32 -5.090 7.338 -1.186 1.00 0.00 C ATOM 455 CG2 VAL A 32 -4.542 6.975 -3.624 1.00 0.00 C ATOM 0 H VAL A 32 -5.745 4.881 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.974 4.614 -3.146 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.482 6.874 -2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.091 8.410 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.816 7.111 -0.405 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.097 7.030 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.552 8.058 -3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.527 6.643 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.888 6.505 -4.545 1.00 0.00 H new ATOM 465 N PRO A 33 -3.688 3.601 -3.165 1.00 0.00 N ATOM 466 CA PRO A 33 -2.343 3.035 -3.211 1.00 0.00 C ATOM 467 C PRO A 33 -1.302 4.149 -3.240 1.00 0.00 C ATOM 468 O PRO A 33 -1.424 5.093 -4.029 1.00 0.00 O ATOM 469 CB PRO A 33 -2.318 2.229 -4.524 1.00 0.00 C ATOM 470 CG PRO A 33 -3.506 2.687 -5.301 1.00 0.00 C ATOM 471 CD PRO A 33 -4.518 3.148 -4.295 1.00 0.00 C ATOM 0 HA PRO A 33 -2.113 2.419 -2.342 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.396 2.409 -5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.368 1.158 -4.327 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.237 3.496 -5.980 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.906 1.878 -5.912 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.138 3.954 -4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.191 2.342 -4.003 1.00 0.00 H new ATOM 479 N TYR A 34 -0.332 4.063 -2.355 1.00 0.00 N ATOM 480 CA TYR A 34 0.700 5.054 -2.244 1.00 0.00 C ATOM 481 C TYR A 34 1.499 5.271 -3.505 1.00 0.00 C ATOM 482 O TYR A 34 2.021 4.333 -4.139 1.00 0.00 O ATOM 483 CB TYR A 34 1.599 4.792 -1.011 1.00 0.00 C ATOM 484 CG TYR A 34 3.074 5.160 -1.143 1.00 0.00 C ATOM 485 CD1 TYR A 34 3.497 6.463 -1.421 1.00 0.00 C ATOM 486 CD2 TYR A 34 4.050 4.189 -1.013 1.00 0.00 C ATOM 487 CE1 TYR A 34 4.803 6.757 -1.566 1.00 0.00 C ATOM 488 CE2 TYR A 34 5.369 4.512 -1.151 1.00 0.00 C ATOM 489 CZ TYR A 34 5.745 5.785 -1.431 1.00 0.00 C ATOM 490 OH TYR A 34 7.084 6.082 -1.595 1.00 0.00 O ATOM 0 H TYR A 34 -0.243 3.295 -1.690 1.00 0.00 H new ATOM 0 HA TYR A 34 0.183 6.001 -2.089 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.186 5.343 -0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.534 3.733 -0.763 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.763 7.249 -1.521 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.767 3.169 -0.801 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.104 7.770 -1.791 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.121 3.746 -1.036 1.00 0.00 H new ATOM 0 HH TYR A 34 7.618 5.271 -1.462 1.00 0.00 H new ATOM 500 N VAL A 35 1.552 6.525 -3.863 1.00 0.00 N ATOM 501 CA VAL A 35 2.367 7.032 -4.857 1.00 0.00 C ATOM 502 C VAL A 35 2.715 8.371 -4.350 1.00 0.00 C ATOM 503 O VAL A 35 1.826 9.133 -3.952 1.00 0.00 O ATOM 504 CB VAL A 35 1.685 7.295 -6.201 1.00 0.00 C ATOM 505 CG1 VAL A 35 2.578 6.906 -7.334 1.00 0.00 C ATOM 506 CG2 VAL A 35 0.287 6.726 -6.311 1.00 0.00 C ATOM 0 H VAL A 35 0.977 7.241 -3.420 1.00 0.00 H new ATOM 0 HA VAL A 35 3.168 6.317 -5.042 1.00 0.00 H new ATOM 0 HB VAL A 35 1.526 8.371 -6.264 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.072 7.102 -8.280 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.499 7.487 -7.288 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.815 5.845 -7.262 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.124 6.957 -7.294 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.323 5.645 -6.178 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.346 7.166 -5.541 1.00 0.00 H new ATOM 516 N ASP A 36 3.934 8.660 -4.325 1.00 0.00 N ATOM 517 CA ASP A 36 4.360 9.937 -3.933 1.00 0.00 C ATOM 518 C ASP A 36 4.604 10.656 -5.118 1.00 0.00 C ATOM 519 O ASP A 36 4.914 10.073 -6.129 1.00 0.00 O ATOM 520 CB ASP A 36 5.469 9.914 -2.895 1.00 0.00 C ATOM 521 CG ASP A 36 6.009 11.259 -2.497 1.00 0.00 C ATOM 522 OD1 ASP A 36 5.201 12.182 -2.336 1.00 0.00 O ATOM 523 OD2 ASP A 36 7.248 11.394 -2.384 1.00 0.00 O ATOM 0 H ASP A 36 4.684 8.017 -4.577 1.00 0.00 H new ATOM 0 HA ASP A 36 3.592 10.469 -3.371 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.097 9.412 -2.002 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.291 9.311 -3.280 1.00 0.00 H new ATOM 528 N ALA A 37 4.478 11.867 -4.956 1.00 0.00 N ATOM 529 CA ALA A 37 4.222 12.873 -5.945 1.00 0.00 C ATOM 530 C ALA A 37 4.769 12.661 -7.388 1.00 0.00 C ATOM 531 O ALA A 37 4.048 12.891 -8.359 1.00 0.00 O ATOM 532 CB ALA A 37 4.567 14.182 -5.356 1.00 0.00 C ATOM 0 H ALA A 37 4.554 12.275 -4.024 1.00 0.00 H new ATOM 0 HA ALA A 37 3.158 12.805 -6.171 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.382 14.970 -6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.954 14.356 -4.472 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.620 14.188 -5.074 1.00 0.00 H new ATOM 538 N GLU A 38 5.983 12.192 -7.515 1.00 0.00 N ATOM 539 CA GLU A 38 6.627 11.946 -8.745 1.00 0.00 C ATOM 540 C GLU A 38 6.278 10.561 -9.287 1.00 0.00 C ATOM 541 O GLU A 38 6.965 10.045 -10.164 1.00 0.00 O ATOM 542 CB GLU A 38 8.104 12.003 -8.533 1.00 0.00 C ATOM 543 CG GLU A 38 8.615 13.291 -7.922 1.00 0.00 C ATOM 544 CD GLU A 38 8.850 13.141 -6.449 1.00 0.00 C ATOM 545 OE1 GLU A 38 7.900 12.800 -5.719 1.00 0.00 O ATOM 546 OE2 GLU A 38 10.002 13.249 -6.003 1.00 0.00 O ATOM 0 H GLU A 38 6.566 11.965 -6.710 1.00 0.00 H new ATOM 0 HA GLU A 38 6.297 12.699 -9.461 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.396 11.173 -7.890 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.599 11.852 -9.492 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.543 13.585 -8.412 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.895 14.090 -8.098 1.00 0.00 H new ATOM 553 N GLN A 39 5.242 9.963 -8.703 1.00 0.00 N ATOM 554 CA GLN A 39 4.706 8.714 -9.047 1.00 0.00 C ATOM 555 C GLN A 39 5.603 7.570 -8.586 1.00 0.00 C ATOM 556 O GLN A 39 5.711 6.523 -9.220 1.00 0.00 O ATOM 557 CB GLN A 39 4.348 8.711 -10.481 1.00 0.00 C ATOM 558 CG GLN A 39 3.197 9.651 -10.771 1.00 0.00 C ATOM 559 CD GLN A 39 2.850 9.766 -12.243 1.00 0.00 C ATOM 560 OE1 GLN A 39 3.688 9.621 -13.114 1.00 0.00 O ATOM 561 NE2 GLN A 39 1.601 10.040 -12.529 1.00 0.00 N ATOM 0 H GLN A 39 4.743 10.396 -7.926 1.00 0.00 H new ATOM 0 HA GLN A 39 3.776 8.537 -8.507 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.215 9.003 -11.073 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.079 7.700 -10.787 1.00 0.00 H new ATOM 0 HG2 GLN A 39 2.317 9.310 -10.226 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.445 10.641 -10.388 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.920 10.156 -11.779 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.310 10.137 -13.502 1.00 0.00 H new ATOM 570 N LYS A 40 6.164 7.770 -7.400 1.00 0.00 N ATOM 571 CA LYS A 40 6.930 6.759 -6.717 1.00 0.00 C ATOM 572 C LYS A 40 5.986 5.735 -6.212 1.00 0.00 C ATOM 573 O LYS A 40 5.007 6.071 -5.582 1.00 0.00 O ATOM 574 CB LYS A 40 7.565 7.321 -5.510 1.00 0.00 C ATOM 575 CG LYS A 40 8.607 8.355 -5.746 1.00 0.00 C ATOM 576 CD LYS A 40 8.591 9.347 -4.591 1.00 0.00 C ATOM 577 CE LYS A 40 9.705 10.367 -4.650 1.00 0.00 C ATOM 578 NZ LYS A 40 9.355 11.587 -3.878 1.00 0.00 N ATOM 0 H LYS A 40 6.094 8.650 -6.888 1.00 0.00 H new ATOM 0 HA LYS A 40 7.675 6.364 -7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.787 7.754 -4.882 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.013 6.504 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.589 7.888 -5.828 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.419 8.871 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.634 9.868 -4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.662 8.799 -3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.622 9.932 -4.252 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.903 10.634 -5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.205 12.172 -3.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.636 12.131 -4.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.978 11.313 -2.948 1.00 0.00 H new ATOM 592 N ASN A 41 6.303 4.541 -6.406 1.00 0.00 N ATOM 593 CA ASN A 41 5.428 3.479 -6.032 1.00 0.00 C ATOM 594 C ASN A 41 6.112 2.628 -4.999 1.00 0.00 C ATOM 595 O ASN A 41 7.314 2.787 -4.750 1.00 0.00 O ATOM 596 CB ASN A 41 5.123 2.660 -7.250 1.00 0.00 C ATOM 597 CG ASN A 41 3.906 1.730 -7.098 1.00 0.00 C ATOM 598 OD1 ASN A 41 4.029 0.567 -6.711 1.00 0.00 O ATOM 599 ND2 ASN A 41 2.734 2.247 -7.366 1.00 0.00 N ATOM 0 H ASN A 41 7.180 4.241 -6.832 1.00 0.00 H new ATOM 0 HA ASN A 41 4.501 3.873 -5.617 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.950 3.331 -8.091 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.997 2.058 -7.497 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.891 1.684 -7.256 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.664 3.213 -7.685 1.00 0.00 H new ATOM 606 N LEU A 42 5.370 1.719 -4.448 1.00 0.00 N ATOM 607 CA LEU A 42 5.807 0.850 -3.405 1.00 0.00 C ATOM 608 C LEU A 42 4.765 -0.235 -3.126 1.00 0.00 C ATOM 609 O LEU A 42 3.726 0.003 -2.495 1.00 0.00 O ATOM 610 CB LEU A 42 6.113 1.652 -2.141 1.00 0.00 C ATOM 611 CG LEU A 42 6.254 0.880 -0.847 1.00 0.00 C ATOM 612 CD1 LEU A 42 7.401 -0.111 -0.875 1.00 0.00 C ATOM 613 CD2 LEU A 42 6.346 1.776 0.370 1.00 0.00 C ATOM 0 H LEU A 42 4.402 1.557 -4.726 1.00 0.00 H new ATOM 0 HA LEU A 42 6.723 0.355 -3.729 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.038 2.204 -2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.321 2.390 -2.009 1.00 0.00 H new ATOM 0 HG LEU A 42 5.330 0.308 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.453 -0.635 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.239 -0.832 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.337 0.420 -1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.446 1.163 1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.215 2.427 0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.444 2.383 0.444 1.00 0.00 H new ATOM 625 N PHE A 43 4.988 -1.377 -3.698 1.00 0.00 N ATOM 626 CA PHE A 43 4.276 -2.532 -3.375 1.00 0.00 C ATOM 627 C PHE A 43 4.837 -3.093 -2.054 1.00 0.00 C ATOM 628 O PHE A 43 5.975 -2.792 -1.704 1.00 0.00 O ATOM 629 CB PHE A 43 4.399 -3.503 -4.546 1.00 0.00 C ATOM 630 CG PHE A 43 5.803 -3.974 -4.873 1.00 0.00 C ATOM 631 CD1 PHE A 43 6.625 -3.219 -5.705 1.00 0.00 C ATOM 632 CD2 PHE A 43 6.291 -5.160 -4.367 1.00 0.00 C ATOM 633 CE1 PHE A 43 7.900 -3.643 -6.015 1.00 0.00 C ATOM 634 CE2 PHE A 43 7.566 -5.587 -4.675 1.00 0.00 C ATOM 635 CZ PHE A 43 8.371 -4.829 -5.499 1.00 0.00 C ATOM 0 H PHE A 43 5.695 -1.515 -4.421 1.00 0.00 H new ATOM 0 HA PHE A 43 3.215 -2.341 -3.218 1.00 0.00 H new ATOM 0 HB2 PHE A 43 3.784 -4.377 -4.334 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.981 -3.027 -5.433 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.259 -2.288 -6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.668 -5.762 -3.722 1.00 0.00 H new ATOM 0 HE1 PHE A 43 8.527 -3.046 -6.661 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.935 -6.518 -4.270 1.00 0.00 H new ATOM 0 HZ PHE A 43 9.369 -5.165 -5.739 1.00 0.00 H new ATOM 645 N LEU A 44 4.057 -3.864 -1.331 1.00 0.00 N ATOM 646 CA LEU A 44 4.453 -4.412 -0.074 1.00 0.00 C ATOM 647 C LEU A 44 5.602 -5.439 -0.203 1.00 0.00 C ATOM 648 O LEU A 44 6.172 -5.659 -1.276 1.00 0.00 O ATOM 649 CB LEU A 44 3.262 -5.063 0.650 1.00 0.00 C ATOM 650 CG LEU A 44 2.191 -4.128 1.222 1.00 0.00 C ATOM 651 CD1 LEU A 44 1.010 -4.938 1.720 1.00 0.00 C ATOM 652 CD2 LEU A 44 2.764 -3.316 2.372 1.00 0.00 C ATOM 0 H LEU A 44 3.113 -4.127 -1.614 1.00 0.00 H new ATOM 0 HA LEU A 44 4.822 -3.572 0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.776 -5.746 -0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.654 -5.667 1.468 1.00 0.00 H new ATOM 0 HG LEU A 44 1.862 -3.452 0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.253 -4.266 2.125 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.585 -5.507 0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.342 -5.623 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.994 -2.655 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.106 -3.989 3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.603 -2.720 2.014 1.00 0.00 H new ATOM 664 N ARG A 45 6.000 -5.985 0.912 1.00 0.00 N ATOM 665 CA ARG A 45 6.956 -7.047 0.954 1.00 0.00 C ATOM 666 C ARG A 45 6.253 -8.390 1.088 1.00 0.00 C ATOM 667 O ARG A 45 5.093 -8.451 1.517 1.00 0.00 O ATOM 668 CB ARG A 45 7.901 -6.865 2.113 1.00 0.00 C ATOM 669 CG ARG A 45 9.255 -6.172 1.825 1.00 0.00 C ATOM 670 CD ARG A 45 9.155 -4.723 1.332 1.00 0.00 C ATOM 671 NE ARG A 45 8.659 -4.599 -0.048 1.00 0.00 N ATOM 672 CZ ARG A 45 9.170 -3.787 -0.984 1.00 0.00 C ATOM 673 NH1 ARG A 45 10.283 -3.078 -0.741 1.00 0.00 N ATOM 674 NH2 ARG A 45 8.572 -3.692 -2.156 1.00 0.00 N ATOM 0 H ARG A 45 5.661 -5.697 1.830 1.00 0.00 H new ATOM 0 HA ARG A 45 7.522 -7.026 0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.385 -6.290 2.882 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.109 -7.848 2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.854 -6.189 2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.793 -6.757 1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.494 -4.167 1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.138 -4.258 1.398 1.00 0.00 H new ATOM 0 HE ARG A 45 7.862 -5.178 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.749 -3.154 0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.663 -2.463 -1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.728 -4.234 -2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.953 -3.077 -2.875 1.00 0.00 H new ATOM 688 N LYS A 46 6.984 -9.450 0.807 1.00 0.00 N ATOM 689 CA LYS A 46 6.438 -10.803 0.835 1.00 0.00 C ATOM 690 C LYS A 46 6.029 -11.253 2.231 1.00 0.00 C ATOM 691 O LYS A 46 6.754 -11.047 3.216 1.00 0.00 O ATOM 692 CB LYS A 46 7.389 -11.840 0.197 1.00 0.00 C ATOM 693 CG LYS A 46 8.799 -11.863 0.787 1.00 0.00 C ATOM 694 CD LYS A 46 9.665 -13.063 0.322 1.00 0.00 C ATOM 695 CE LYS A 46 9.837 -13.169 -1.202 1.00 0.00 C ATOM 696 NZ LYS A 46 8.758 -13.946 -1.863 1.00 0.00 N ATOM 0 H LYS A 46 7.971 -9.404 0.553 1.00 0.00 H new ATOM 0 HA LYS A 46 5.534 -10.753 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.949 -12.831 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.460 -11.638 -0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.308 -10.937 0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.725 -11.883 1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.650 -12.984 0.782 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.214 -13.985 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.866 -12.166 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.797 -13.636 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.568 -13.545 -2.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.055 -14.938 -1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.894 -13.900 -1.286 1.00 0.00 H new ATOM 710 N GLY A 47 4.839 -11.792 2.312 1.00 0.00 N ATOM 711 CA GLY A 47 4.359 -12.381 3.527 1.00 0.00 C ATOM 712 C GLY A 47 3.655 -11.384 4.388 1.00 0.00 C ATOM 713 O GLY A 47 3.658 -11.481 5.617 1.00 0.00 O ATOM 0 H GLY A 47 4.179 -11.833 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.680 -13.200 3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.196 -12.810 4.078 1.00 0.00 H new ATOM 717 N LYS A 48 3.153 -10.350 3.776 1.00 0.00 N ATOM 718 CA LYS A 48 2.319 -9.435 4.468 1.00 0.00 C ATOM 719 C LYS A 48 0.884 -9.835 4.213 1.00 0.00 C ATOM 720 O LYS A 48 0.545 -10.147 3.074 1.00 0.00 O ATOM 721 CB LYS A 48 2.582 -7.989 4.034 1.00 0.00 C ATOM 722 CG LYS A 48 3.528 -7.162 4.955 1.00 0.00 C ATOM 723 CD LYS A 48 5.047 -7.304 4.682 1.00 0.00 C ATOM 724 CE LYS A 48 5.622 -8.704 4.901 1.00 0.00 C ATOM 725 NZ LYS A 48 5.418 -9.229 6.279 1.00 0.00 N ATOM 0 H LYS A 48 3.313 -10.127 2.794 1.00 0.00 H new ATOM 0 HA LYS A 48 2.535 -9.473 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.006 -8.003 3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.626 -7.470 3.969 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.261 -6.109 4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.338 -7.450 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.244 -7.005 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.582 -6.605 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.163 -9.390 4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.690 -8.686 4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.331 -9.535 6.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.016 -8.481 6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.765 -10.038 6.249 1.00 0.00 H new ATOM 739 N PRO A 49 0.052 -9.923 5.260 1.00 0.00 N ATOM 740 CA PRO A 49 -1.355 -10.295 5.107 1.00 0.00 C ATOM 741 C PRO A 49 -2.121 -9.270 4.286 1.00 0.00 C ATOM 742 O PRO A 49 -2.103 -8.073 4.582 1.00 0.00 O ATOM 743 CB PRO A 49 -1.894 -10.328 6.547 1.00 0.00 C ATOM 744 CG PRO A 49 -0.687 -10.412 7.410 1.00 0.00 C ATOM 745 CD PRO A 49 0.393 -9.683 6.674 1.00 0.00 C ATOM 0 HA PRO A 49 -1.467 -11.244 4.583 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.477 -9.434 6.770 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.550 -11.184 6.703 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -0.871 -9.959 8.384 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.406 -11.450 7.589 1.00 0.00 H new ATOM 0 HD2 PRO A 49 0.397 -8.620 6.913 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.382 -10.069 6.922 1.00 0.00 H new ATOM 753 N CYS A 50 -2.751 -9.738 3.263 1.00 0.00 N ATOM 754 CA CYS A 50 -3.538 -8.934 2.423 1.00 0.00 C ATOM 755 C CYS A 50 -4.935 -9.549 2.368 1.00 0.00 C ATOM 756 O CYS A 50 -5.270 -10.366 3.222 1.00 0.00 O ATOM 757 CB CYS A 50 -2.892 -8.826 1.032 1.00 0.00 C ATOM 758 SG CYS A 50 -2.798 -10.386 0.095 1.00 0.00 S ATOM 0 H CYS A 50 -2.725 -10.720 2.989 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.612 -7.917 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.454 -8.101 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.883 -8.429 1.148 1.00 0.00 H new ATOM 763 N THR A 51 -5.721 -9.165 1.386 1.00 0.00 N ATOM 764 CA THR A 51 -7.100 -9.622 1.218 1.00 0.00 C ATOM 765 C THR A 51 -7.262 -11.142 1.238 1.00 0.00 C ATOM 766 O THR A 51 -7.846 -11.720 2.145 1.00 0.00 O ATOM 767 CB THR A 51 -7.621 -9.113 -0.131 1.00 0.00 C ATOM 768 OG1 THR A 51 -6.596 -9.320 -1.138 1.00 0.00 O ATOM 769 CG2 THR A 51 -7.942 -7.663 -0.056 1.00 0.00 C ATOM 0 H THR A 51 -5.421 -8.512 0.662 1.00 0.00 H new ATOM 0 HA THR A 51 -7.660 -9.228 2.066 1.00 0.00 H new ATOM 0 HB THR A 51 -8.528 -9.660 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.002 -8.541 -1.165 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.310 -7.321 -1.023 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.708 -7.499 0.702 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.044 -7.105 0.208 1.00 0.00 H new ATOM 777 N VAL A 52 -6.746 -11.744 0.219 1.00 0.00 N ATOM 778 CA VAL A 52 -6.914 -13.167 -0.027 1.00 0.00 C ATOM 779 C VAL A 52 -5.869 -14.059 0.650 1.00 0.00 C ATOM 780 O VAL A 52 -6.002 -15.272 0.624 1.00 0.00 O ATOM 781 CB VAL A 52 -6.939 -13.456 -1.544 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.104 -12.721 -2.195 1.00 0.00 C ATOM 783 CG2 VAL A 52 -5.624 -13.048 -2.197 1.00 0.00 C ATOM 0 H VAL A 52 -6.184 -11.268 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 52 -7.871 -13.423 0.427 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.070 -14.528 -1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.114 -12.930 -3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.041 -13.058 -1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.992 -11.648 -2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -5.666 -13.261 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.459 -11.981 -2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.805 -13.609 -1.747 1.00 0.00 H new ATOM 793 N GLY A 53 -4.873 -13.472 1.265 1.00 0.00 N ATOM 794 CA GLY A 53 -3.837 -14.254 1.860 1.00 0.00 C ATOM 795 C GLY A 53 -2.587 -13.452 2.054 1.00 0.00 C ATOM 796 O GLY A 53 -2.618 -12.408 2.720 1.00 0.00 O ATOM 0 H GLY A 53 -4.764 -12.463 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.177 -14.639 2.822 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.623 -15.117 1.229 1.00 0.00 H new ATOM 800 N PHE A 54 -1.496 -13.894 1.488 1.00 0.00 N ATOM 801 CA PHE A 54 -0.275 -13.186 1.616 1.00 0.00 C ATOM 802 C PHE A 54 0.066 -12.445 0.350 1.00 0.00 C ATOM 803 O PHE A 54 -0.328 -12.815 -0.751 1.00 0.00 O ATOM 804 CB PHE A 54 0.893 -14.084 2.074 1.00 0.00 C ATOM 805 CG PHE A 54 1.454 -15.068 1.055 1.00 0.00 C ATOM 806 CD1 PHE A 54 2.408 -14.668 0.121 1.00 0.00 C ATOM 807 CD2 PHE A 54 1.047 -16.391 1.053 1.00 0.00 C ATOM 808 CE1 PHE A 54 2.929 -15.563 -0.789 1.00 0.00 C ATOM 809 CE2 PHE A 54 1.565 -17.291 0.141 1.00 0.00 C ATOM 810 CZ PHE A 54 2.507 -16.876 -0.780 1.00 0.00 C ATOM 0 H PHE A 54 -1.440 -14.748 0.933 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.427 -12.451 2.406 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.707 -13.438 2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.563 -14.650 2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.744 -13.642 0.110 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.315 -16.724 1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.666 -15.237 -1.508 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.233 -18.319 0.148 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.913 -17.579 -1.492 1.00 0.00 H new ATOM 820 N CYS A 55 0.773 -11.410 0.539 1.00 0.00 N ATOM 821 CA CYS A 55 1.242 -10.545 -0.506 1.00 0.00 C ATOM 822 C CYS A 55 2.675 -10.921 -0.822 1.00 0.00 C ATOM 823 O CYS A 55 3.443 -11.190 0.111 1.00 0.00 O ATOM 824 CB CYS A 55 1.203 -9.131 0.062 1.00 0.00 C ATOM 825 SG CYS A 55 1.996 -7.821 -0.923 1.00 0.00 S ATOM 0 H CYS A 55 1.067 -11.110 1.468 1.00 0.00 H new ATOM 0 HA CYS A 55 0.640 -10.623 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.159 -8.856 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.674 -9.148 1.045 1.00 0.00 H new ATOM 830 N ASP A 56 3.054 -10.985 -2.093 1.00 0.00 N ATOM 831 CA ASP A 56 4.443 -11.262 -2.392 1.00 0.00 C ATOM 832 C ASP A 56 5.065 -10.081 -3.144 1.00 0.00 C ATOM 833 O ASP A 56 4.388 -9.096 -3.424 1.00 0.00 O ATOM 834 CB ASP A 56 4.629 -12.577 -3.159 1.00 0.00 C ATOM 835 CG ASP A 56 6.019 -13.155 -2.910 1.00 0.00 C ATOM 836 OD1 ASP A 56 6.998 -12.785 -3.616 1.00 0.00 O ATOM 837 OD2 ASP A 56 6.193 -13.918 -1.949 1.00 0.00 O ATOM 0 H ASP A 56 2.444 -10.854 -2.900 1.00 0.00 H new ATOM 0 HA ASP A 56 4.966 -11.389 -1.444 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.870 -13.295 -2.849 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.487 -12.405 -4.226 1.00 0.00 H new ATOM 842 N MET A 57 6.316 -10.220 -3.562 1.00 0.00 N ATOM 843 CA MET A 57 7.099 -9.134 -4.186 1.00 0.00 C ATOM 844 C MET A 57 6.667 -8.901 -5.639 1.00 0.00 C ATOM 845 O MET A 57 7.330 -8.209 -6.402 1.00 0.00 O ATOM 846 CB MET A 57 8.596 -9.474 -4.147 1.00 0.00 C ATOM 847 CG MET A 57 9.171 -9.692 -2.747 1.00 0.00 C ATOM 848 SD MET A 57 9.162 -8.216 -1.694 1.00 0.00 S ATOM 849 CE MET A 57 10.289 -7.148 -2.600 1.00 0.00 C ATOM 0 H MET A 57 6.832 -11.096 -3.481 1.00 0.00 H new ATOM 0 HA MET A 57 6.914 -8.221 -3.619 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.765 -10.375 -4.737 1.00 0.00 H new ATOM 0 HB3 MET A 57 9.149 -8.668 -4.630 1.00 0.00 H new ATOM 0 HG2 MET A 57 8.602 -10.479 -2.253 1.00 0.00 H new ATOM 0 HG3 MET A 57 10.196 -10.050 -2.840 1.00 0.00 H new ATOM 0 HE1 MET A 57 11.050 -6.763 -1.921 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.767 -7.717 -3.397 1.00 0.00 H new ATOM 0 HE3 MET A 57 9.733 -6.315 -3.031 1.00 0.00 H new ATOM 859 N ASN A 58 5.569 -9.489 -5.994 1.00 0.00 N ATOM 860 CA ASN A 58 4.988 -9.352 -7.306 1.00 0.00 C ATOM 861 C ASN A 58 3.904 -8.269 -7.260 1.00 0.00 C ATOM 862 O ASN A 58 3.503 -7.730 -8.284 1.00 0.00 O ATOM 863 CB ASN A 58 4.378 -10.712 -7.723 1.00 0.00 C ATOM 864 CG ASN A 58 3.727 -10.750 -9.115 1.00 0.00 C ATOM 865 OD1 ASN A 58 2.767 -11.488 -9.330 1.00 0.00 O ATOM 866 ND2 ASN A 58 4.249 -10.006 -10.062 1.00 0.00 N ATOM 0 H ASN A 58 5.034 -10.093 -5.371 1.00 0.00 H new ATOM 0 HA ASN A 58 5.746 -9.062 -8.034 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.163 -11.468 -7.688 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.629 -10.996 -6.984 1.00 0.00 H new ATOM 0 HD21 ASN A 58 3.858 -10.031 -11.004 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.045 -9.403 -9.856 1.00 0.00 H new ATOM 873 N GLY A 59 3.472 -7.916 -6.046 1.00 0.00 N ATOM 874 CA GLY A 59 2.361 -6.991 -5.908 1.00 0.00 C ATOM 875 C GLY A 59 1.084 -7.710 -6.151 1.00 0.00 C ATOM 876 O GLY A 59 0.087 -7.127 -6.537 1.00 0.00 O ATOM 0 H GLY A 59 3.868 -8.251 -5.168 1.00 0.00 H new ATOM 0 HA2 GLY A 59 2.360 -6.554 -4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.468 -6.169 -6.616 1.00 0.00 H new ATOM 880 N LYS A 60 1.120 -8.970 -5.853 1.00 0.00 N ATOM 881 CA LYS A 60 0.019 -9.845 -5.999 1.00 0.00 C ATOM 882 C LYS A 60 -0.002 -10.674 -4.789 1.00 0.00 C ATOM 883 O LYS A 60 1.027 -10.938 -4.165 1.00 0.00 O ATOM 884 CB LYS A 60 0.223 -10.760 -7.175 1.00 0.00 C ATOM 885 CG LYS A 60 -1.032 -11.489 -7.673 1.00 0.00 C ATOM 886 CD LYS A 60 -0.701 -12.511 -8.763 1.00 0.00 C ATOM 887 CE LYS A 60 0.167 -13.654 -8.225 1.00 0.00 C ATOM 888 NZ LYS A 60 -0.532 -14.430 -7.180 1.00 0.00 N ATOM 0 H LYS A 60 1.955 -9.428 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.900 -9.278 -6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 60 0.634 -10.177 -7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 60 0.972 -11.505 -6.907 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.515 -11.994 -6.836 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.745 -10.762 -8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.625 -12.918 -9.173 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -0.181 -12.014 -9.582 1.00 0.00 H new ATOM 0 HE2 LYS A 60 0.444 -14.316 -9.045 1.00 0.00 H new ATOM 0 HE3 LYS A 60 1.092 -13.247 -7.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.163 -14.967 -6.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -1.050 -13.781 -6.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.201 -15.089 -7.626 1.00 0.00 H new ATOM 902 N CYS A 61 -1.124 -11.087 -4.511 1.00 0.00 N ATOM 903 CA CYS A 61 -1.421 -11.882 -3.407 1.00 0.00 C ATOM 904 C CYS A 61 -1.641 -13.275 -3.913 1.00 0.00 C ATOM 905 O CYS A 61 -2.077 -13.421 -5.080 1.00 0.00 O ATOM 906 CB CYS A 61 -2.661 -11.321 -2.784 1.00 0.00 C ATOM 907 SG CYS A 61 -2.427 -9.794 -1.815 1.00 0.00 S ATOM 0 H CYS A 61 -1.943 -10.874 -5.081 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.626 -11.899 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.386 -11.123 -3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.096 -12.080 -2.134 1.00 0.00 H new ATOM 912 N GLU A 62 -1.310 -14.252 -3.079 1.00 0.00 N ATOM 913 CA GLU A 62 -1.385 -15.681 -3.368 1.00 0.00 C ATOM 914 C GLU A 62 -0.911 -15.990 -4.802 1.00 0.00 C ATOM 915 O GLU A 62 0.300 -15.816 -5.097 1.00 0.00 O ATOM 916 CB GLU A 62 -2.807 -16.130 -3.150 1.00 0.00 C ATOM 917 CG GLU A 62 -3.335 -16.026 -1.720 1.00 0.00 C ATOM 918 CD GLU A 62 -2.488 -16.741 -0.694 1.00 0.00 C ATOM 919 OE1 GLU A 62 -2.588 -17.975 -0.575 1.00 0.00 O ATOM 920 OE2 GLU A 62 -1.733 -16.049 0.019 1.00 0.00 O ATOM 921 OXT GLU A 62 -1.753 -16.289 -5.691 1.00 0.00 O ATOM 0 H GLU A 62 -0.965 -14.062 -2.138 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.720 -16.228 -2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.456 -15.541 -3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.892 -17.168 -3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.406 -14.973 -1.446 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.346 -16.433 -1.687 1.00 0.00 H new