USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 404 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -177:sc= -0.0765 (180deg=-0.0891) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.077 F(o=-0.44,f=0.077) USER MOD Single : A 6 ASN : amide:sc= -0.0508 K(o=-0.051,f=-1.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc=-0.00209 X(o=-0.0021,f=-0.013) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HD1:sc= -0.469 F(o=-1.2,f=-0.47) USER MOD Single : A 23 MET CE :methyl -167:sc=-0.000119 (180deg=-0.218) USER MOD Single : A 24 TYR OH : rot -36:sc= 1.26 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0668 X(o=-0.067,f=-0.23) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 171:sc= 0.499 (180deg=0.407) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.475 18.769 7.146 1.00 0.00 N ATOM 2 CA VAL A 1 4.978 17.831 8.177 1.00 0.00 C ATOM 3 C VAL A 1 3.518 17.570 8.026 1.00 0.00 C ATOM 4 O VAL A 1 2.696 18.481 8.111 1.00 0.00 O ATOM 5 CB VAL A 1 5.388 18.295 9.542 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.798 19.655 9.949 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.066 17.221 10.595 1.00 0.00 C ATOM 0 H1 VAL A 1 6.503 18.887 7.251 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.265 18.389 6.201 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.007 19.691 7.261 1.00 0.00 H new ATOM 0 HA VAL A 1 5.447 16.857 8.034 1.00 0.00 H new ATOM 0 HB VAL A 1 6.466 18.448 9.494 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.144 19.917 10.949 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.122 20.418 9.242 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.710 19.595 9.946 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.370 17.575 11.580 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.994 17.022 10.596 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.605 16.304 10.356 1.00 0.00 H new ATOM 19 N VAL A 2 3.125 16.332 7.675 1.00 0.00 N ATOM 20 CA VAL A 2 1.767 15.928 7.480 1.00 0.00 C ATOM 21 C VAL A 2 1.616 14.550 8.026 1.00 0.00 C ATOM 22 O VAL A 2 2.124 13.590 7.449 1.00 0.00 O ATOM 23 CB VAL A 2 1.317 15.916 6.050 1.00 0.00 C ATOM 24 CG1 VAL A 2 -0.164 15.510 5.948 1.00 0.00 C ATOM 25 CG2 VAL A 2 1.473 17.311 5.421 1.00 0.00 C ATOM 0 H VAL A 2 3.790 15.574 7.519 1.00 0.00 H new ATOM 0 HA VAL A 2 1.147 16.664 7.991 1.00 0.00 H new ATOM 0 HB VAL A 2 1.938 15.194 5.520 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.469 15.508 4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.298 14.513 6.367 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.775 16.222 6.503 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.141 17.281 4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.869 18.029 5.975 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.520 17.612 5.459 1.00 0.00 H new ATOM 35 N SER A 3 0.904 14.369 9.152 1.00 0.00 N ATOM 36 CA SER A 3 0.726 13.091 9.769 1.00 0.00 C ATOM 37 C SER A 3 -0.600 12.495 9.435 1.00 0.00 C ATOM 38 O SER A 3 -1.396 12.163 10.312 1.00 0.00 O ATOM 39 CB SER A 3 0.900 13.188 11.293 1.00 0.00 C ATOM 40 OG SER A 3 1.402 11.977 11.841 1.00 0.00 O ATOM 0 H SER A 3 0.440 15.131 9.647 1.00 0.00 H new ATOM 0 HA SER A 3 1.497 12.431 9.371 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.581 14.005 11.531 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.058 13.427 11.755 1.00 0.00 H new ATOM 0 HG SER A 3 1.502 12.074 12.811 1.00 0.00 H new ATOM 46 N HIS A 4 -0.921 12.358 8.137 1.00 0.00 N ATOM 47 CA HIS A 4 -2.148 11.796 7.665 1.00 0.00 C ATOM 48 C HIS A 4 -1.934 10.694 6.685 1.00 0.00 C ATOM 49 O HIS A 4 -0.890 10.615 6.040 1.00 0.00 O ATOM 50 CB HIS A 4 -3.044 12.871 7.027 1.00 0.00 C ATOM 51 CG HIS A 4 -3.437 13.957 7.985 1.00 0.00 C ATOM 52 ND1 HIS A 4 -3.578 13.971 9.338 1.00 0.00 N flip ATOM 53 CD2 HIS A 4 -3.850 15.184 7.536 1.00 0.00 C flip ATOM 54 CE1 HIS A 4 -4.067 15.206 9.667 1.00 0.00 C flip ATOM 55 NE2 HIS A 4 -4.219 15.921 8.567 1.00 0.00 N flip ATOM 0 H HIS A 4 -0.299 12.651 7.384 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.643 11.379 8.542 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.521 13.314 6.180 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.944 12.398 6.634 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.362 13.210 9.981 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.870 15.498 6.503 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.293 15.543 10.668 1.00 0.00 H new ATOM 64 N PHE A 5 -2.945 9.825 6.509 1.00 0.00 N ATOM 65 CA PHE A 5 -3.002 8.810 5.504 1.00 0.00 C ATOM 66 C PHE A 5 -3.871 9.270 4.384 1.00 0.00 C ATOM 67 O PHE A 5 -4.985 9.739 4.608 1.00 0.00 O ATOM 68 CB PHE A 5 -3.624 7.503 6.026 1.00 0.00 C ATOM 69 CG PHE A 5 -2.719 6.759 6.945 1.00 0.00 C ATOM 70 CD1 PHE A 5 -2.621 7.107 8.272 1.00 0.00 C ATOM 71 CD2 PHE A 5 -1.998 5.680 6.490 1.00 0.00 C ATOM 72 CE1 PHE A 5 -1.771 6.433 9.118 1.00 0.00 C ATOM 73 CE2 PHE A 5 -1.142 5.002 7.325 1.00 0.00 C ATOM 74 CZ PHE A 5 -1.015 5.390 8.638 1.00 0.00 C ATOM 0 H PHE A 5 -3.773 9.832 7.105 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.975 8.626 5.189 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.554 7.731 6.546 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.880 6.865 5.180 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.219 7.920 8.655 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.106 5.361 5.464 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.698 6.722 10.156 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.570 4.166 6.950 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.324 4.877 9.290 1.00 0.00 H new ATOM 84 N ASN A 6 -3.432 9.117 3.121 1.00 0.00 N ATOM 85 CA ASN A 6 -4.206 9.473 1.973 1.00 0.00 C ATOM 86 C ASN A 6 -4.752 8.240 1.340 1.00 0.00 C ATOM 87 O ASN A 6 -4.178 7.158 1.462 1.00 0.00 O ATOM 88 CB ASN A 6 -3.384 10.237 0.921 1.00 0.00 C ATOM 89 CG ASN A 6 -3.088 11.661 1.370 1.00 0.00 C ATOM 90 OD1 ASN A 6 -3.319 12.080 2.503 1.00 0.00 O ATOM 91 ND2 ASN A 6 -2.562 12.476 0.417 1.00 0.00 N ATOM 0 H ASN A 6 -2.514 8.735 2.893 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.006 10.128 2.318 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.448 9.710 0.737 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.929 10.258 -0.023 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.353 13.450 0.637 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.376 12.113 -0.518 1.00 0.00 H new ATOM 98 N ASP A 7 -5.910 8.334 0.663 1.00 0.00 N ATOM 99 CA ASP A 7 -6.584 7.208 0.094 1.00 0.00 C ATOM 100 C ASP A 7 -6.196 6.949 -1.321 1.00 0.00 C ATOM 101 O ASP A 7 -6.246 7.816 -2.192 1.00 0.00 O ATOM 102 CB ASP A 7 -8.111 7.355 0.202 1.00 0.00 C ATOM 103 CG ASP A 7 -8.636 7.181 1.621 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.866 6.899 2.577 1.00 0.00 O ATOM 105 OD2 ASP A 7 -9.882 7.287 1.781 1.00 0.00 O ATOM 0 H ASP A 7 -6.392 9.219 0.507 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.266 6.346 0.680 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -8.401 8.339 -0.167 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.586 6.619 -0.446 1.00 0.00 H new ATOM 110 N CYS A 8 -5.799 5.698 -1.616 1.00 0.00 N ATOM 111 CA CYS A 8 -5.332 5.259 -2.894 1.00 0.00 C ATOM 112 C CYS A 8 -6.345 5.156 -3.982 1.00 0.00 C ATOM 113 O CYS A 8 -5.982 5.487 -5.110 1.00 0.00 O ATOM 114 CB CYS A 8 -4.493 3.979 -2.755 1.00 0.00 C ATOM 115 SG CYS A 8 -3.433 3.611 -4.183 1.00 0.00 S ATOM 0 H CYS A 8 -5.805 4.951 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.700 6.076 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.867 4.065 -1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.164 3.136 -2.591 1.00 0.00 H new ATOM 120 N PRO A 9 -7.581 4.782 -3.824 1.00 0.00 N ATOM 121 CA PRO A 9 -8.548 4.886 -4.876 1.00 0.00 C ATOM 122 C PRO A 9 -8.886 6.286 -5.259 1.00 0.00 C ATOM 123 O PRO A 9 -9.225 6.538 -6.414 1.00 0.00 O ATOM 124 CB PRO A 9 -9.781 4.156 -4.349 1.00 0.00 C ATOM 125 CG PRO A 9 -9.193 3.104 -3.396 1.00 0.00 C ATOM 126 CD PRO A 9 -8.023 3.880 -2.772 1.00 0.00 C ATOM 0 HA PRO A 9 -8.147 4.453 -5.793 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.458 4.834 -3.830 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.350 3.694 -5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.915 2.778 -2.648 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.858 2.212 -3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.339 4.429 -1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.222 3.209 -2.462 1.00 0.00 H new ATOM 134 N LEU A 10 -8.827 7.225 -4.298 1.00 0.00 N ATOM 135 CA LEU A 10 -9.063 8.621 -4.499 1.00 0.00 C ATOM 136 C LEU A 10 -7.965 9.273 -5.266 1.00 0.00 C ATOM 137 O LEU A 10 -8.196 10.003 -6.228 1.00 0.00 O ATOM 138 CB LEU A 10 -9.282 9.316 -3.145 1.00 0.00 C ATOM 139 CG LEU A 10 -9.716 10.790 -3.213 1.00 0.00 C ATOM 140 CD1 LEU A 10 -11.076 10.967 -3.908 1.00 0.00 C ATOM 141 CD2 LEU A 10 -9.771 11.394 -1.800 1.00 0.00 C ATOM 0 H LEU A 10 -8.603 6.998 -3.329 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.966 8.724 -5.101 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -10.037 8.759 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.356 9.255 -2.573 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.971 11.316 -3.810 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.338 12.025 -3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.016 10.586 -4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.840 10.416 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.079 12.438 -1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.488 10.839 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.785 11.334 -1.340 1.00 0.00 H new ATOM 153 N SER A 11 -6.703 9.010 -4.878 1.00 0.00 N ATOM 154 CA SER A 11 -5.534 9.480 -5.553 1.00 0.00 C ATOM 155 C SER A 11 -5.281 8.749 -6.826 1.00 0.00 C ATOM 156 O SER A 11 -5.938 7.762 -7.158 1.00 0.00 O ATOM 157 CB SER A 11 -4.295 9.420 -4.643 1.00 0.00 C ATOM 158 OG SER A 11 -3.230 10.245 -5.092 1.00 0.00 O ATOM 0 H SER A 11 -6.489 8.444 -4.057 1.00 0.00 H new ATOM 0 HA SER A 11 -5.725 10.523 -5.807 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.578 9.721 -3.634 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.946 8.389 -4.582 1.00 0.00 H new ATOM 0 HG SER A 11 -2.473 10.167 -4.475 1.00 0.00 H new ATOM 164 N HIS A 12 -4.335 9.231 -7.652 1.00 0.00 N ATOM 165 CA HIS A 12 -3.999 8.629 -8.904 1.00 0.00 C ATOM 166 C HIS A 12 -2.945 7.588 -8.743 1.00 0.00 C ATOM 167 O HIS A 12 -1.827 7.877 -8.321 1.00 0.00 O ATOM 168 CB HIS A 12 -3.521 9.690 -9.909 1.00 0.00 C ATOM 169 CG HIS A 12 -3.583 9.239 -11.339 1.00 0.00 C ATOM 170 ND1 HIS A 12 -2.563 9.457 -12.227 1.00 0.00 N ATOM 171 CD2 HIS A 12 -4.621 8.724 -12.050 1.00 0.00 C ATOM 172 CE1 HIS A 12 -2.957 9.086 -13.431 1.00 0.00 C ATOM 173 NE2 HIS A 12 -4.194 8.635 -13.349 1.00 0.00 N ATOM 0 H HIS A 12 -3.787 10.065 -7.442 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.902 8.153 -9.285 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.130 10.587 -9.794 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.495 9.968 -9.669 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.590 8.441 -11.667 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.365 9.142 -14.333 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.745 8.277 -14.129 1.00 0.00 H new ATOM 182 N ASP A 13 -3.258 6.320 -9.064 1.00 0.00 N ATOM 183 CA ASP A 13 -2.400 5.190 -8.882 1.00 0.00 C ATOM 184 C ASP A 13 -1.322 5.043 -9.900 1.00 0.00 C ATOM 185 O ASP A 13 -1.356 5.614 -10.989 1.00 0.00 O ATOM 186 CB ASP A 13 -3.218 3.892 -8.770 1.00 0.00 C ATOM 187 CG ASP A 13 -4.166 3.712 -9.946 1.00 0.00 C ATOM 188 OD1 ASP A 13 -5.184 4.450 -10.019 1.00 0.00 O ATOM 189 OD2 ASP A 13 -3.916 2.826 -10.806 1.00 0.00 O ATOM 0 H ASP A 13 -4.158 6.070 -9.473 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.881 5.384 -7.943 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.540 3.040 -8.717 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.790 3.903 -7.842 1.00 0.00 H new ATOM 194 N GLY A 14 -0.295 4.244 -9.558 1.00 0.00 N ATOM 195 CA GLY A 14 0.767 3.906 -10.454 1.00 0.00 C ATOM 196 C GLY A 14 1.546 2.751 -9.925 1.00 0.00 C ATOM 197 O GLY A 14 1.593 1.682 -10.532 1.00 0.00 O ATOM 0 H GLY A 14 -0.201 3.822 -8.634 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.359 3.659 -11.434 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.424 4.765 -10.589 1.00 0.00 H new ATOM 201 N TYR A 15 2.203 2.938 -8.767 1.00 0.00 N ATOM 202 CA TYR A 15 3.111 1.989 -8.201 1.00 0.00 C ATOM 203 C TYR A 15 2.468 0.808 -7.560 1.00 0.00 C ATOM 204 O TYR A 15 2.892 -0.323 -7.788 1.00 0.00 O ATOM 205 CB TYR A 15 4.051 2.722 -7.228 1.00 0.00 C ATOM 206 CG TYR A 15 5.207 1.915 -6.745 1.00 0.00 C ATOM 207 CD1 TYR A 15 5.975 1.162 -7.602 1.00 0.00 C ATOM 208 CD2 TYR A 15 5.544 1.949 -5.413 1.00 0.00 C ATOM 209 CE1 TYR A 15 7.023 0.408 -7.129 1.00 0.00 C ATOM 210 CE2 TYR A 15 6.598 1.211 -4.929 1.00 0.00 C ATOM 211 CZ TYR A 15 7.333 0.431 -5.790 1.00 0.00 C ATOM 212 OH TYR A 15 8.428 -0.316 -5.307 1.00 0.00 O ATOM 0 H TYR A 15 2.098 3.782 -8.203 1.00 0.00 H new ATOM 0 HA TYR A 15 3.676 1.559 -9.028 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.432 3.618 -7.719 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.472 3.053 -6.366 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.752 1.163 -8.659 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.972 2.565 -4.736 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.601 -0.201 -7.808 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.847 1.244 -3.879 1.00 0.00 H new ATOM 0 HH TYR A 15 8.509 -0.188 -4.339 1.00 0.00 H new ATOM 222 N CYS A 16 1.431 0.985 -6.721 1.00 0.00 N ATOM 223 CA CYS A 16 0.927 -0.091 -5.924 1.00 0.00 C ATOM 224 C CYS A 16 -0.137 -0.854 -6.637 1.00 0.00 C ATOM 225 O CYS A 16 -1.294 -0.446 -6.707 1.00 0.00 O ATOM 226 CB CYS A 16 0.335 0.414 -4.598 1.00 0.00 C ATOM 227 SG CYS A 16 1.517 1.355 -3.590 1.00 0.00 S ATOM 0 H CYS A 16 0.942 1.871 -6.595 1.00 0.00 H new ATOM 0 HA CYS A 16 1.780 -0.741 -5.727 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.530 1.042 -4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.024 -0.438 -4.022 1.00 0.00 H new ATOM 232 N LEU A 17 0.209 -2.047 -7.155 1.00 0.00 N ATOM 233 CA LEU A 17 -0.670 -2.864 -7.932 1.00 0.00 C ATOM 234 C LEU A 17 -1.437 -3.864 -7.136 1.00 0.00 C ATOM 235 O LEU A 17 -1.139 -4.156 -5.978 1.00 0.00 O ATOM 236 CB LEU A 17 0.041 -3.518 -9.128 1.00 0.00 C ATOM 237 CG LEU A 17 0.962 -4.720 -8.855 1.00 0.00 C ATOM 238 CD1 LEU A 17 1.370 -5.314 -10.214 1.00 0.00 C ATOM 239 CD2 LEU A 17 2.216 -4.373 -8.036 1.00 0.00 C ATOM 0 H LEU A 17 1.134 -2.457 -7.028 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.413 -2.171 -8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.723 -3.838 -9.836 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.634 -2.750 -9.624 1.00 0.00 H new ATOM 0 HG LEU A 17 0.407 -5.434 -8.247 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.025 -6.170 -10.055 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.479 -5.634 -10.753 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.896 -4.559 -10.798 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.813 -5.273 -7.886 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.807 -3.630 -8.572 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.918 -3.970 -7.068 1.00 0.00 H new ATOM 251 N HIS A 18 -2.514 -4.396 -7.739 1.00 0.00 N ATOM 252 CA HIS A 18 -3.478 -5.286 -7.167 1.00 0.00 C ATOM 253 C HIS A 18 -4.220 -4.774 -5.982 1.00 0.00 C ATOM 254 O HIS A 18 -4.778 -5.544 -5.202 1.00 0.00 O ATOM 255 CB HIS A 18 -2.900 -6.686 -6.899 1.00 0.00 C ATOM 256 CG HIS A 18 -3.944 -7.763 -6.902 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.785 -8.213 -5.933 1.00 0.00 N flip ATOM 258 CD2 HIS A 18 -4.282 -8.424 -8.053 1.00 0.00 C flip ATOM 259 CE1 HIS A 18 -5.606 -9.136 -6.526 1.00 0.00 C flip ATOM 260 NE2 HIS A 18 -5.282 -9.249 -7.801 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.729 -4.184 -8.713 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.233 -5.362 -7.949 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.149 -6.914 -7.656 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.391 -6.684 -5.935 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.807 -8.292 -9.014 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.393 -9.684 -6.029 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.729 -9.869 -8.477 1.00 0.00 H new ATOM 269 N ASP A 19 -4.268 -3.439 -5.830 1.00 0.00 N ATOM 270 CA ASP A 19 -4.843 -2.709 -4.743 1.00 0.00 C ATOM 271 C ASP A 19 -4.044 -2.753 -3.485 1.00 0.00 C ATOM 272 O ASP A 19 -4.344 -3.493 -2.551 1.00 0.00 O ATOM 273 CB ASP A 19 -6.335 -3.001 -4.513 1.00 0.00 C ATOM 274 CG ASP A 19 -7.046 -1.879 -3.768 1.00 0.00 C ATOM 275 OD1 ASP A 19 -6.836 -0.692 -4.133 1.00 0.00 O ATOM 276 OD2 ASP A 19 -7.877 -2.174 -2.868 1.00 0.00 O ATOM 0 H ASP A 19 -3.868 -2.816 -6.532 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.797 -1.672 -5.074 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.823 -3.159 -5.475 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.437 -3.928 -3.948 1.00 0.00 H new ATOM 281 N GLY A 20 -2.991 -1.920 -3.407 1.00 0.00 N ATOM 282 CA GLY A 20 -2.268 -1.680 -2.197 1.00 0.00 C ATOM 283 C GLY A 20 -2.592 -0.327 -1.664 1.00 0.00 C ATOM 284 O GLY A 20 -3.395 0.413 -2.229 1.00 0.00 O ATOM 0 H GLY A 20 -2.633 -1.399 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.520 -2.440 -1.457 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.197 -1.759 -2.383 1.00 0.00 H new ATOM 288 N VAL A 21 -1.957 0.056 -0.542 1.00 0.00 N ATOM 289 CA VAL A 21 -2.086 1.361 0.030 1.00 0.00 C ATOM 290 C VAL A 21 -1.007 2.232 -0.515 1.00 0.00 C ATOM 291 O VAL A 21 0.147 2.167 -0.095 1.00 0.00 O ATOM 292 CB VAL A 21 -2.061 1.326 1.530 1.00 0.00 C ATOM 293 CG1 VAL A 21 -1.959 2.722 2.167 1.00 0.00 C ATOM 294 CG2 VAL A 21 -3.352 0.649 2.021 1.00 0.00 C ATOM 0 H VAL A 21 -1.336 -0.560 -0.017 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.058 1.771 -0.244 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.171 0.773 1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.945 2.626 3.253 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.042 3.208 1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.817 3.323 1.866 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.353 0.614 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.215 1.218 1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.404 -0.365 1.625 1.00 0.00 H new ATOM 304 N CYS A 22 -1.340 3.091 -1.495 1.00 0.00 N ATOM 305 CA CYS A 22 -0.453 4.106 -1.972 1.00 0.00 C ATOM 306 C CYS A 22 -0.671 5.390 -1.246 1.00 0.00 C ATOM 307 O CYS A 22 -1.802 5.772 -0.950 1.00 0.00 O ATOM 308 CB CYS A 22 -0.543 4.344 -3.489 1.00 0.00 C ATOM 309 SG CYS A 22 -2.053 5.098 -4.161 1.00 0.00 S ATOM 0 H CYS A 22 -2.245 3.080 -1.966 1.00 0.00 H new ATOM 0 HA CYS A 22 0.551 3.734 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.298 4.975 -3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.404 3.383 -3.984 1.00 0.00 H new ATOM 314 N MET A 23 0.424 6.103 -0.927 1.00 0.00 N ATOM 315 CA MET A 23 0.353 7.413 -0.359 1.00 0.00 C ATOM 316 C MET A 23 1.377 8.306 -0.970 1.00 0.00 C ATOM 317 O MET A 23 2.578 8.050 -0.903 1.00 0.00 O ATOM 318 CB MET A 23 0.591 7.413 1.161 1.00 0.00 C ATOM 319 CG MET A 23 -0.441 6.604 1.949 1.00 0.00 C ATOM 320 SD MET A 23 -0.245 6.760 3.750 1.00 0.00 S ATOM 321 CE MET A 23 1.259 5.757 3.917 1.00 0.00 C ATOM 0 H MET A 23 1.376 5.763 -1.066 1.00 0.00 H new ATOM 0 HA MET A 23 -0.656 7.772 -0.563 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.584 7.012 1.364 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.583 8.442 1.520 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.442 6.932 1.669 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.360 5.553 1.670 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.428 5.528 4.969 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.141 4.829 3.358 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.111 6.311 3.525 1.00 0.00 H new ATOM 331 N TYR A 24 0.933 9.432 -1.559 1.00 0.00 N ATOM 332 CA TYR A 24 1.766 10.554 -1.861 1.00 0.00 C ATOM 333 C TYR A 24 1.128 11.723 -1.192 1.00 0.00 C ATOM 334 O TYR A 24 -0.072 11.953 -1.329 1.00 0.00 O ATOM 335 CB TYR A 24 1.888 10.791 -3.377 1.00 0.00 C ATOM 336 CG TYR A 24 2.670 12.001 -3.754 1.00 0.00 C ATOM 337 CD1 TYR A 24 4.007 12.120 -3.452 1.00 0.00 C ATOM 338 CD2 TYR A 24 2.053 12.988 -4.486 1.00 0.00 C ATOM 339 CE1 TYR A 24 4.727 13.199 -3.907 1.00 0.00 C ATOM 340 CE2 TYR A 24 2.772 14.067 -4.942 1.00 0.00 C ATOM 341 CZ TYR A 24 4.113 14.175 -4.656 1.00 0.00 C ATOM 342 OH TYR A 24 4.828 15.266 -5.192 1.00 0.00 O ATOM 0 H TYR A 24 -0.040 9.565 -1.834 1.00 0.00 H new ATOM 0 HA TYR A 24 2.783 10.386 -1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.354 9.917 -3.832 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.887 10.875 -3.800 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.493 11.362 -2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.998 12.915 -4.704 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.779 13.280 -3.675 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.283 14.832 -5.526 1.00 0.00 H new ATOM 0 HH TYR A 24 5.526 15.541 -4.562 1.00 0.00 H new ATOM 352 N ILE A 25 1.925 12.502 -0.439 1.00 0.00 N ATOM 353 CA ILE A 25 1.547 13.773 0.097 1.00 0.00 C ATOM 354 C ILE A 25 2.523 14.739 -0.481 1.00 0.00 C ATOM 355 O ILE A 25 3.720 14.673 -0.202 1.00 0.00 O ATOM 356 CB ILE A 25 1.541 13.853 1.594 1.00 0.00 C ATOM 357 CG1 ILE A 25 2.498 12.888 2.316 1.00 0.00 C ATOM 358 CG2 ILE A 25 0.094 13.699 2.092 1.00 0.00 C ATOM 359 CD1 ILE A 25 1.992 11.467 2.562 1.00 0.00 C ATOM 0 H ILE A 25 2.877 12.233 -0.192 1.00 0.00 H new ATOM 0 HA ILE A 25 0.512 13.984 -0.170 1.00 0.00 H new ATOM 0 HB ILE A 25 1.937 14.835 1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.418 12.825 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.759 13.327 3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.076 13.755 3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -0.521 14.498 1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.300 12.734 1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.761 10.891 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.092 11.502 3.176 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.762 10.993 1.608 1.00 0.00 H new ATOM 371 N GLU A 26 2.053 15.681 -1.318 1.00 0.00 N ATOM 372 CA GLU A 26 2.849 16.655 -2.001 1.00 0.00 C ATOM 373 C GLU A 26 3.517 17.634 -1.098 1.00 0.00 C ATOM 374 O GLU A 26 4.575 18.177 -1.413 1.00 0.00 O ATOM 375 CB GLU A 26 2.045 17.372 -3.099 1.00 0.00 C ATOM 376 CG GLU A 26 0.571 17.658 -2.801 1.00 0.00 C ATOM 377 CD GLU A 26 0.368 18.475 -1.533 1.00 0.00 C ATOM 378 OE1 GLU A 26 0.691 19.692 -1.541 1.00 0.00 O ATOM 379 OE2 GLU A 26 -0.065 17.883 -0.508 1.00 0.00 O ATOM 0 H GLU A 26 1.059 15.768 -1.531 1.00 0.00 H new ATOM 0 HA GLU A 26 3.653 16.090 -2.472 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.538 18.320 -3.316 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.097 16.770 -4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.132 18.191 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.035 16.713 -2.708 1.00 0.00 H new ATOM 386 N ALA A 27 2.955 17.874 0.101 1.00 0.00 N ATOM 387 CA ALA A 27 3.563 18.610 1.165 1.00 0.00 C ATOM 388 C ALA A 27 4.883 18.076 1.602 1.00 0.00 C ATOM 389 O ALA A 27 5.836 18.822 1.821 1.00 0.00 O ATOM 390 CB ALA A 27 2.610 18.625 2.372 1.00 0.00 C ATOM 0 H ALA A 27 2.023 17.534 0.340 1.00 0.00 H new ATOM 0 HA ALA A 27 3.747 19.612 0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.066 19.185 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.670 19.099 2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.417 17.602 2.696 1.00 0.00 H new ATOM 396 N LEU A 28 4.997 16.742 1.736 1.00 0.00 N ATOM 397 CA LEU A 28 6.199 16.093 2.161 1.00 0.00 C ATOM 398 C LEU A 28 7.069 15.761 0.998 1.00 0.00 C ATOM 399 O LEU A 28 8.292 15.868 1.075 1.00 0.00 O ATOM 400 CB LEU A 28 5.902 14.770 2.886 1.00 0.00 C ATOM 401 CG LEU A 28 5.043 14.903 4.155 1.00 0.00 C ATOM 402 CD1 LEU A 28 5.026 13.575 4.932 1.00 0.00 C ATOM 403 CD2 LEU A 28 5.539 16.033 5.071 1.00 0.00 C ATOM 0 H LEU A 28 4.231 16.096 1.543 1.00 0.00 H new ATOM 0 HA LEU A 28 6.697 16.791 2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.397 14.098 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.848 14.299 3.153 1.00 0.00 H new ATOM 0 HG LEU A 28 4.031 15.152 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.414 13.685 5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.609 12.790 4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.043 13.308 5.218 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.903 16.091 5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.566 15.830 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.500 16.981 4.534 1.00 0.00 H new ATOM 415 N ASP A 29 6.440 15.325 -0.108 1.00 0.00 N ATOM 416 CA ASP A 29 7.014 14.984 -1.373 1.00 0.00 C ATOM 417 C ASP A 29 7.686 13.654 -1.378 1.00 0.00 C ATOM 418 O ASP A 29 8.606 13.380 -2.147 1.00 0.00 O ATOM 419 CB ASP A 29 7.816 16.166 -1.946 1.00 0.00 C ATOM 420 CG ASP A 29 8.118 16.058 -3.434 1.00 0.00 C ATOM 421 OD1 ASP A 29 7.170 15.992 -4.261 1.00 0.00 O ATOM 422 OD2 ASP A 29 9.326 16.092 -3.793 1.00 0.00 O ATOM 0 H ASP A 29 5.428 15.200 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 29 6.209 14.823 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.261 17.087 -1.766 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.757 16.249 -1.402 1.00 0.00 H new ATOM 427 N LYS A 30 7.222 12.719 -0.530 1.00 0.00 N ATOM 428 CA LYS A 30 7.714 11.377 -0.480 1.00 0.00 C ATOM 429 C LYS A 30 6.645 10.392 -0.805 1.00 0.00 C ATOM 430 O LYS A 30 5.462 10.603 -0.541 1.00 0.00 O ATOM 431 CB LYS A 30 8.454 11.120 0.844 1.00 0.00 C ATOM 432 CG LYS A 30 7.648 11.125 2.144 1.00 0.00 C ATOM 433 CD LYS A 30 7.015 9.765 2.449 1.00 0.00 C ATOM 434 CE LYS A 30 6.121 9.739 3.690 1.00 0.00 C ATOM 435 NZ LYS A 30 5.273 8.526 3.689 1.00 0.00 N ATOM 0 H LYS A 30 6.479 12.903 0.144 1.00 0.00 H new ATOM 0 HA LYS A 30 8.461 11.236 -1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.949 10.152 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.238 11.872 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.299 11.412 2.970 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.864 11.880 2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.426 9.452 1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.810 9.030 2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.736 9.760 4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.493 10.630 3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.672 8.522 4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.673 8.522 2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.878 7.680 3.689 1.00 0.00 H new ATOM 449 N TYR A 31 7.040 9.263 -1.420 1.00 0.00 N ATOM 450 CA TYR A 31 6.162 8.246 -1.911 1.00 0.00 C ATOM 451 C TYR A 31 6.202 7.032 -1.048 1.00 0.00 C ATOM 452 O TYR A 31 7.266 6.529 -0.694 1.00 0.00 O ATOM 453 CB TYR A 31 6.580 7.798 -3.322 1.00 0.00 C ATOM 454 CG TYR A 31 5.812 8.565 -4.342 1.00 0.00 C ATOM 455 CD1 TYR A 31 6.287 9.756 -4.842 1.00 0.00 C ATOM 456 CD2 TYR A 31 4.612 8.065 -4.791 1.00 0.00 C ATOM 457 CE1 TYR A 31 5.570 10.433 -5.800 1.00 0.00 C ATOM 458 CE2 TYR A 31 3.899 8.739 -5.754 1.00 0.00 C ATOM 459 CZ TYR A 31 4.371 9.932 -6.249 1.00 0.00 C ATOM 460 OH TYR A 31 3.601 10.653 -7.186 1.00 0.00 O ATOM 0 H TYR A 31 8.024 9.049 -1.583 1.00 0.00 H new ATOM 0 HA TYR A 31 5.162 8.679 -1.917 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.649 7.957 -3.463 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.398 6.730 -3.443 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.222 10.159 -4.482 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.229 7.140 -4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.950 11.361 -6.201 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.969 8.332 -6.122 1.00 0.00 H new ATOM 0 HH TYR A 31 2.785 10.152 -7.394 1.00 0.00 H new ATOM 470 N ALA A 32 5.020 6.470 -0.733 1.00 0.00 N ATOM 471 CA ALA A 32 4.930 5.249 0.006 1.00 0.00 C ATOM 472 C ALA A 32 3.976 4.278 -0.598 1.00 0.00 C ATOM 473 O ALA A 32 2.888 4.634 -1.047 1.00 0.00 O ATOM 474 CB ALA A 32 4.498 5.536 1.454 1.00 0.00 C ATOM 0 H ALA A 32 4.118 6.867 -0.994 1.00 0.00 H new ATOM 0 HA ALA A 32 5.923 4.800 -0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.433 4.599 2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.231 6.188 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.524 6.025 1.453 1.00 0.00 H new ATOM 480 N CYS A 33 4.381 2.995 -0.615 1.00 0.00 N ATOM 481 CA CYS A 33 3.531 1.870 -0.851 1.00 0.00 C ATOM 482 C CYS A 33 3.518 1.050 0.394 1.00 0.00 C ATOM 483 O CYS A 33 4.570 0.674 0.908 1.00 0.00 O ATOM 484 CB CYS A 33 4.030 1.020 -2.032 1.00 0.00 C ATOM 485 SG CYS A 33 2.746 -0.033 -2.764 1.00 0.00 S ATOM 0 H CYS A 33 5.353 2.730 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 33 2.530 2.217 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.428 1.681 -2.802 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.854 0.392 -1.694 1.00 0.00 H new ATOM 490 N ASN A 34 2.324 0.759 0.940 1.00 0.00 N ATOM 491 CA ASN A 34 2.167 0.020 2.155 1.00 0.00 C ATOM 492 C ASN A 34 1.406 -1.239 1.919 1.00 0.00 C ATOM 493 O ASN A 34 0.386 -1.271 1.233 1.00 0.00 O ATOM 494 CB ASN A 34 1.443 0.885 3.199 1.00 0.00 C ATOM 495 CG ASN A 34 2.428 1.773 3.945 1.00 0.00 C ATOM 496 OD1 ASN A 34 3.206 2.536 3.375 1.00 0.00 O ATOM 497 ND2 ASN A 34 2.418 1.667 5.301 1.00 0.00 N ATOM 0 H ASN A 34 1.439 1.047 0.523 1.00 0.00 H new ATOM 0 HA ASN A 34 3.156 -0.246 2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.691 1.502 2.707 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.917 0.244 3.906 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.062 2.225 5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.766 1.029 5.758 1.00 0.00 H new ATOM 504 N CYS A 35 1.871 -2.335 2.544 1.00 0.00 N ATOM 505 CA CYS A 35 1.350 -3.653 2.355 1.00 0.00 C ATOM 506 C CYS A 35 0.517 -4.102 3.505 1.00 0.00 C ATOM 507 O CYS A 35 0.602 -3.590 4.621 1.00 0.00 O ATOM 508 CB CYS A 35 2.454 -4.713 2.202 1.00 0.00 C ATOM 509 SG CYS A 35 3.700 -4.398 0.919 1.00 0.00 S ATOM 0 H CYS A 35 2.643 -2.301 3.210 1.00 0.00 H new ATOM 0 HA CYS A 35 0.758 -3.575 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.966 -4.814 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.981 -5.672 1.991 1.00 0.00 H new ATOM 514 N VAL A 36 -0.301 -5.140 3.257 1.00 0.00 N ATOM 515 CA VAL A 36 -1.071 -5.872 4.214 1.00 0.00 C ATOM 516 C VAL A 36 -0.188 -6.833 4.932 1.00 0.00 C ATOM 517 O VAL A 36 0.933 -7.123 4.519 1.00 0.00 O ATOM 518 CB VAL A 36 -2.202 -6.579 3.527 1.00 0.00 C ATOM 519 CG1 VAL A 36 -3.221 -7.226 4.479 1.00 0.00 C ATOM 520 CG2 VAL A 36 -2.965 -5.596 2.623 1.00 0.00 C ATOM 0 H VAL A 36 -0.434 -5.495 2.310 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.499 -5.187 4.946 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.731 -7.381 2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.003 -7.714 3.898 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.718 -7.965 5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.665 -6.458 5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.784 -6.118 2.128 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.365 -4.782 3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.287 -5.191 1.872 1.00 0.00 H new ATOM 530 N VAL A 37 -0.635 -7.377 6.079 1.00 0.00 N ATOM 531 CA VAL A 37 0.020 -8.430 6.792 1.00 0.00 C ATOM 532 C VAL A 37 -0.169 -9.732 6.094 1.00 0.00 C ATOM 533 O VAL A 37 -1.266 -10.120 5.695 1.00 0.00 O ATOM 534 CB VAL A 37 -0.373 -8.457 8.240 1.00 0.00 C ATOM 535 CG1 VAL A 37 -1.882 -8.682 8.436 1.00 0.00 C ATOM 536 CG2 VAL A 37 0.452 -9.500 9.013 1.00 0.00 C ATOM 0 H VAL A 37 -1.495 -7.067 6.531 1.00 0.00 H new ATOM 0 HA VAL A 37 1.092 -8.232 6.795 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.150 -7.472 8.649 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.113 -8.693 9.501 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.436 -7.877 7.953 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.168 -9.636 7.993 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.149 -9.501 10.060 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.282 -10.488 8.585 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.511 -9.252 8.942 1.00 0.00 H new ATOM 546 N GLY A 38 0.940 -10.452 5.848 1.00 0.00 N ATOM 547 CA GLY A 38 0.947 -11.630 5.038 1.00 0.00 C ATOM 548 C GLY A 38 1.160 -11.376 3.584 1.00 0.00 C ATOM 549 O GLY A 38 0.848 -12.242 2.768 1.00 0.00 O ATOM 0 H GLY A 38 1.857 -10.208 6.223 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.730 -12.298 5.396 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.001 -12.152 5.168 1.00 0.00 H new ATOM 553 N TYR A 39 1.684 -10.192 3.221 1.00 0.00 N ATOM 554 CA TYR A 39 2.021 -9.822 1.881 1.00 0.00 C ATOM 555 C TYR A 39 3.357 -9.163 1.894 1.00 0.00 C ATOM 556 O TYR A 39 3.605 -8.277 2.710 1.00 0.00 O ATOM 557 CB TYR A 39 1.008 -8.839 1.271 1.00 0.00 C ATOM 558 CG TYR A 39 -0.221 -9.552 0.823 1.00 0.00 C ATOM 559 CD1 TYR A 39 -1.258 -9.804 1.691 1.00 0.00 C ATOM 560 CD2 TYR A 39 -0.333 -9.960 -0.485 1.00 0.00 C ATOM 561 CE1 TYR A 39 -2.396 -10.444 1.259 1.00 0.00 C ATOM 562 CE2 TYR A 39 -1.465 -10.604 -0.927 1.00 0.00 C ATOM 563 CZ TYR A 39 -2.498 -10.845 -0.053 1.00 0.00 C ATOM 564 OH TYR A 39 -3.649 -11.534 -0.492 1.00 0.00 O ATOM 0 H TYR A 39 1.883 -9.455 3.897 1.00 0.00 H new ATOM 0 HA TYR A 39 2.018 -10.729 1.276 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.745 -8.079 2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.461 -8.321 0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.178 -9.496 2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.478 -9.773 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.207 -10.631 1.947 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.542 -10.919 -1.957 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.561 -11.744 -1.445 1.00 0.00 H new ATOM 574 N ILE A 40 4.278 -9.565 0.999 1.00 0.00 N ATOM 575 CA ILE A 40 5.617 -9.065 0.940 1.00 0.00 C ATOM 576 C ILE A 40 5.989 -8.641 -0.438 1.00 0.00 C ATOM 577 O ILE A 40 5.267 -8.832 -1.416 1.00 0.00 O ATOM 578 CB ILE A 40 6.647 -10.005 1.492 1.00 0.00 C ATOM 579 CG1 ILE A 40 6.624 -11.370 0.783 1.00 0.00 C ATOM 580 CG2 ILE A 40 6.449 -10.101 3.014 1.00 0.00 C ATOM 581 CD1 ILE A 40 7.660 -12.365 1.307 1.00 0.00 C ATOM 0 H ILE A 40 4.081 -10.268 0.287 1.00 0.00 H new ATOM 0 HA ILE A 40 5.616 -8.191 1.592 1.00 0.00 H new ATOM 0 HB ILE A 40 7.647 -9.616 1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.631 -11.806 0.890 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.791 -11.216 -0.283 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.190 -10.781 3.435 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.568 -9.113 3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.448 -10.477 3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 40 7.577 -13.301 0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.660 -11.953 1.174 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.482 -12.552 2.366 1.00 0.00 H new ATOM 593 N GLY A 41 7.165 -7.998 -0.544 1.00 0.00 N ATOM 594 CA GLY A 41 7.642 -7.311 -1.705 1.00 0.00 C ATOM 595 C GLY A 41 7.320 -5.865 -1.538 1.00 0.00 C ATOM 596 O GLY A 41 6.338 -5.510 -0.890 1.00 0.00 O ATOM 0 H GLY A 41 7.826 -7.955 0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.717 -7.453 -1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.171 -7.707 -2.605 1.00 0.00 H new ATOM 600 N GLU A 42 8.103 -4.947 -2.132 1.00 0.00 N ATOM 601 CA GLU A 42 7.871 -3.540 -2.014 1.00 0.00 C ATOM 602 C GLU A 42 6.575 -3.119 -2.619 1.00 0.00 C ATOM 603 O GLU A 42 5.834 -2.299 -2.080 1.00 0.00 O ATOM 604 CB GLU A 42 8.992 -2.735 -2.690 1.00 0.00 C ATOM 605 CG GLU A 42 10.376 -2.919 -2.065 1.00 0.00 C ATOM 606 CD GLU A 42 10.419 -2.615 -0.575 1.00 0.00 C ATOM 607 OE1 GLU A 42 10.031 -1.494 -0.150 1.00 0.00 O ATOM 608 OE2 GLU A 42 10.878 -3.502 0.194 1.00 0.00 O ATOM 0 H GLU A 42 8.912 -5.186 -2.705 1.00 0.00 H new ATOM 0 HA GLU A 42 7.845 -3.336 -0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.042 -3.019 -3.741 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.731 -1.677 -2.658 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.705 -3.946 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.086 -2.272 -2.580 1.00 0.00 H new ATOM 615 N ARG A 43 6.246 -3.749 -3.761 1.00 0.00 N ATOM 616 CA ARG A 43 5.044 -3.572 -4.516 1.00 0.00 C ATOM 617 C ARG A 43 3.891 -4.392 -4.047 1.00 0.00 C ATOM 618 O ARG A 43 2.818 -4.358 -4.648 1.00 0.00 O ATOM 619 CB ARG A 43 5.398 -3.883 -5.979 1.00 0.00 C ATOM 620 CG ARG A 43 5.884 -5.309 -6.250 1.00 0.00 C ATOM 621 CD ARG A 43 6.446 -5.516 -7.658 1.00 0.00 C ATOM 622 NE ARG A 43 7.857 -5.038 -7.697 1.00 0.00 N ATOM 623 CZ ARG A 43 8.732 -5.357 -8.695 1.00 0.00 C ATOM 624 NH1 ARG A 43 8.326 -6.013 -9.821 1.00 0.00 N ATOM 625 NH2 ARG A 43 10.047 -5.013 -8.569 1.00 0.00 N ATOM 0 H ARG A 43 6.869 -4.434 -4.188 1.00 0.00 H new ATOM 0 HA ARG A 43 4.696 -2.547 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.519 -3.694 -6.595 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.171 -3.186 -6.304 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.653 -5.565 -5.521 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.056 -6.000 -6.095 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.399 -6.570 -7.930 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.845 -4.972 -8.386 1.00 0.00 H new ATOM 0 HE ARG A 43 8.186 -4.441 -6.938 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.347 -6.277 -9.932 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.001 -6.239 -10.551 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.368 -4.522 -7.735 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.709 -5.247 -9.309 1.00 0.00 H new ATOM 639 N CYS A 44 4.042 -5.136 -2.936 1.00 0.00 N ATOM 640 CA CYS A 44 3.023 -5.856 -2.237 1.00 0.00 C ATOM 641 C CYS A 44 2.271 -6.887 -3.007 1.00 0.00 C ATOM 642 O CYS A 44 1.046 -6.830 -3.101 1.00 0.00 O ATOM 643 CB CYS A 44 2.002 -4.938 -1.542 1.00 0.00 C ATOM 644 SG CYS A 44 2.718 -3.538 -0.635 1.00 0.00 S ATOM 0 H CYS A 44 4.954 -5.241 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 44 3.625 -6.395 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.314 -4.550 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.412 -5.537 -0.848 1.00 0.00 H new ATOM 649 N GLN A 45 2.944 -7.898 -3.581 1.00 0.00 N ATOM 650 CA GLN A 45 2.296 -8.897 -4.375 1.00 0.00 C ATOM 651 C GLN A 45 2.284 -10.249 -3.748 1.00 0.00 C ATOM 652 O GLN A 45 1.303 -10.979 -3.876 1.00 0.00 O ATOM 653 CB GLN A 45 2.871 -8.973 -5.799 1.00 0.00 C ATOM 654 CG GLN A 45 2.060 -8.124 -6.781 1.00 0.00 C ATOM 655 CD GLN A 45 2.538 -8.211 -8.224 1.00 0.00 C ATOM 656 OE1 GLN A 45 1.822 -8.588 -9.151 1.00 0.00 O ATOM 657 NE2 GLN A 45 3.813 -7.801 -8.455 1.00 0.00 N ATOM 0 H GLN A 45 3.952 -8.026 -3.494 1.00 0.00 H new ATOM 0 HA GLN A 45 1.258 -8.569 -4.438 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.907 -8.633 -5.792 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.878 -10.010 -6.134 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.016 -8.435 -6.736 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.097 -7.083 -6.460 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.397 -7.491 -7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.185 -7.804 -9.405 1.00 0.00 H new ATOM 666 N TYR A 46 3.361 -10.678 -3.068 1.00 0.00 N ATOM 667 CA TYR A 46 3.534 -12.054 -2.716 1.00 0.00 C ATOM 668 C TYR A 46 2.920 -12.401 -1.403 1.00 0.00 C ATOM 669 O TYR A 46 3.257 -11.821 -0.372 1.00 0.00 O ATOM 670 CB TYR A 46 5.026 -12.414 -2.615 1.00 0.00 C ATOM 671 CG TYR A 46 5.702 -12.198 -3.924 1.00 0.00 C ATOM 672 CD1 TYR A 46 5.585 -13.143 -4.917 1.00 0.00 C ATOM 673 CD2 TYR A 46 6.461 -11.074 -4.149 1.00 0.00 C ATOM 674 CE1 TYR A 46 6.238 -12.980 -6.116 1.00 0.00 C ATOM 675 CE2 TYR A 46 7.119 -10.903 -5.345 1.00 0.00 C ATOM 676 CZ TYR A 46 7.009 -11.862 -6.325 1.00 0.00 C ATOM 677 OH TYR A 46 7.687 -11.706 -7.553 1.00 0.00 O ATOM 0 H TYR A 46 4.118 -10.068 -2.760 1.00 0.00 H new ATOM 0 HA TYR A 46 3.039 -12.614 -3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.503 -11.804 -1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.136 -13.454 -2.309 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.976 -14.020 -4.754 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.541 -10.319 -3.381 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.145 -13.727 -6.890 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.719 -10.021 -5.514 1.00 0.00 H new ATOM 0 HH TYR A 46 8.188 -10.864 -7.545 1.00 0.00 H new ATOM 687 N ARG A 47 2.024 -13.404 -1.366 1.00 0.00 N ATOM 688 CA ARG A 47 1.297 -13.740 -0.182 1.00 0.00 C ATOM 689 C ARG A 47 1.975 -14.868 0.515 1.00 0.00 C ATOM 690 O ARG A 47 2.567 -15.743 -0.115 1.00 0.00 O ATOM 691 CB ARG A 47 -0.142 -14.162 -0.524 1.00 0.00 C ATOM 692 CG ARG A 47 -1.068 -14.292 0.687 1.00 0.00 C ATOM 693 CD ARG A 47 -2.506 -14.703 0.369 1.00 0.00 C ATOM 694 NE ARG A 47 -2.525 -16.152 0.019 1.00 0.00 N ATOM 695 CZ ARG A 47 -2.852 -16.669 -1.202 1.00 0.00 C ATOM 696 NH1 ARG A 47 -2.979 -15.899 -2.322 1.00 0.00 N ATOM 697 NH2 ARG A 47 -3.076 -18.013 -1.279 1.00 0.00 N ATOM 0 H ARG A 47 1.801 -13.990 -2.170 1.00 0.00 H new ATOM 0 HA ARG A 47 1.266 -12.861 0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.567 -13.433 -1.214 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.113 -15.118 -1.048 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.642 -15.024 1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.088 -13.337 1.212 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.151 -14.513 1.227 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.894 -14.110 -0.459 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.272 -16.813 0.754 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.828 -14.892 -2.268 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.225 -16.331 -3.213 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.997 -18.592 -0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.323 -18.439 -2.173 1.00 0.00 H new ATOM 711 N ASP A 48 1.962 -14.871 1.861 1.00 0.00 N ATOM 712 CA ASP A 48 2.481 -15.945 2.649 1.00 0.00 C ATOM 713 C ASP A 48 1.522 -17.080 2.763 1.00 0.00 C ATOM 714 O ASP A 48 0.391 -16.938 3.224 1.00 0.00 O ATOM 715 CB ASP A 48 2.879 -15.482 4.060 1.00 0.00 C ATOM 716 CG ASP A 48 4.316 -14.980 4.097 1.00 0.00 C ATOM 717 OD1 ASP A 48 4.962 -14.864 3.021 1.00 0.00 O ATOM 718 OD2 ASP A 48 4.853 -14.756 5.214 1.00 0.00 O ATOM 0 H ASP A 48 1.580 -14.105 2.416 1.00 0.00 H new ATOM 0 HA ASP A 48 3.370 -16.291 2.122 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.207 -14.689 4.387 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.763 -16.308 4.762 1.00 0.00 H new ATOM 723 N LEU A 49 1.964 -18.281 2.344 1.00 0.00 N ATOM 724 CA LEU A 49 1.225 -19.500 2.460 1.00 0.00 C ATOM 725 C LEU A 49 1.503 -20.206 3.742 1.00 0.00 C ATOM 726 O LEU A 49 0.849 -21.200 4.053 1.00 0.00 O ATOM 727 CB LEU A 49 1.512 -20.444 1.280 1.00 0.00 C ATOM 728 CG LEU A 49 0.754 -20.122 -0.019 1.00 0.00 C ATOM 729 CD1 LEU A 49 1.203 -18.827 -0.716 1.00 0.00 C ATOM 730 CD2 LEU A 49 0.884 -21.301 -1.000 1.00 0.00 C ATOM 0 H LEU A 49 2.876 -18.407 1.905 1.00 0.00 H new ATOM 0 HA LEU A 49 0.171 -19.221 2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 49 2.582 -20.423 1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.266 -21.462 1.582 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.284 -19.963 0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 49 0.616 -18.679 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.053 -17.982 -0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.259 -18.901 -0.976 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.346 -21.070 -1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.936 -21.470 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.462 -22.199 -0.548 1.00 0.00 H new ATOM 742 N LYS A 50 2.452 -19.724 4.564 1.00 0.00 N ATOM 743 CA LYS A 50 3.094 -20.492 5.587 1.00 0.00 C ATOM 744 C LYS A 50 2.216 -21.093 6.630 1.00 0.00 C ATOM 745 O LYS A 50 2.263 -22.300 6.865 1.00 0.00 O ATOM 746 CB LYS A 50 4.184 -19.699 6.327 1.00 0.00 C ATOM 747 CG LYS A 50 5.480 -19.439 5.557 1.00 0.00 C ATOM 748 CD LYS A 50 5.586 -18.041 4.942 1.00 0.00 C ATOM 749 CE LYS A 50 7.035 -17.594 4.742 1.00 0.00 C ATOM 750 NZ LYS A 50 7.128 -16.170 4.348 1.00 0.00 N ATOM 0 H LYS A 50 2.786 -18.761 4.515 1.00 0.00 H new ATOM 0 HA LYS A 50 3.509 -21.310 4.999 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.765 -18.738 6.624 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.433 -20.234 7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.324 -19.590 6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.570 -20.179 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.071 -18.031 3.982 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.075 -17.325 5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.593 -17.752 5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.503 -18.213 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.123 -15.868 4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.752 -16.051 3.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.574 -15.590 5.010 1.00 0.00 H new ATOM 764 N TRP A 51 1.355 -20.288 7.277 1.00 0.00 N ATOM 765 CA TRP A 51 0.527 -20.727 8.356 1.00 0.00 C ATOM 766 C TRP A 51 -0.714 -21.429 7.923 1.00 0.00 C ATOM 767 O TRP A 51 -1.380 -22.114 8.697 1.00 0.00 O ATOM 768 CB TRP A 51 0.133 -19.545 9.257 1.00 0.00 C ATOM 769 CG TRP A 51 -0.571 -18.378 8.605 1.00 0.00 C ATOM 770 CD1 TRP A 51 -1.900 -18.209 8.347 1.00 0.00 C ATOM 771 CD2 TRP A 51 0.083 -17.166 8.187 1.00 0.00 C ATOM 772 NE1 TRP A 51 -2.123 -16.964 7.817 1.00 0.00 N ATOM 773 CE2 TRP A 51 -0.918 -16.315 7.702 1.00 0.00 C ATOM 774 CE3 TRP A 51 1.394 -16.777 8.205 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -0.607 -15.066 7.235 1.00 0.00 C ATOM 776 CZ3 TRP A 51 1.693 -15.520 7.733 1.00 0.00 C ATOM 777 CH2 TRP A 51 0.712 -14.678 7.267 1.00 0.00 C ATOM 0 H TRP A 51 1.231 -19.303 7.043 1.00 0.00 H new ATOM 0 HA TRP A 51 1.134 -21.448 8.904 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -0.510 -19.926 10.050 1.00 0.00 H new ATOM 0 HB3 TRP A 51 1.038 -19.169 9.734 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -2.665 -18.948 8.533 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -3.032 -16.584 7.552 1.00 0.00 H new ATOM 0 HE3 TRP A 51 2.167 -17.433 8.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -1.373 -14.407 6.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 2.721 -15.188 7.729 1.00 0.00 H new ATOM 0 HH2 TRP A 51 0.982 -13.692 6.919 1.00 0.00 H new ATOM 788 N TRP A 52 -1.069 -21.272 6.635 1.00 0.00 N ATOM 789 CA TRP A 52 -2.176 -21.914 5.995 1.00 0.00 C ATOM 790 C TRP A 52 -1.861 -23.328 5.647 1.00 0.00 C ATOM 791 O TRP A 52 -2.706 -24.216 5.753 1.00 0.00 O ATOM 792 CB TRP A 52 -2.583 -21.187 4.703 1.00 0.00 C ATOM 793 CG TRP A 52 -2.812 -19.699 4.829 1.00 0.00 C ATOM 794 CD1 TRP A 52 -1.918 -18.692 4.605 1.00 0.00 C ATOM 795 CD2 TRP A 52 -4.061 -19.059 5.148 1.00 0.00 C ATOM 796 NE1 TRP A 52 -2.542 -17.475 4.676 1.00 0.00 N ATOM 797 CE2 TRP A 52 -3.853 -17.679 5.039 1.00 0.00 C ATOM 798 CE3 TRP A 52 -5.286 -19.559 5.502 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -4.866 -16.796 5.289 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -6.295 -18.660 5.756 1.00 0.00 C ATOM 801 CH2 TRP A 52 -6.091 -17.304 5.651 1.00 0.00 C ATOM 0 H TRP A 52 -0.552 -20.660 6.003 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.998 -21.883 6.710 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.808 -21.354 3.955 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.496 -21.645 4.323 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.867 -18.835 4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.108 -16.571 4.491 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -5.454 -20.623 5.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.709 -15.731 5.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -7.269 -19.027 6.044 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.907 -16.627 5.856 1.00 0.00 H new ATOM 812 N GLU A 53 -0.614 -23.590 5.220 1.00 0.00 N ATOM 813 CA GLU A 53 -0.101 -24.859 4.804 1.00 0.00 C ATOM 814 C GLU A 53 0.357 -25.679 5.960 1.00 0.00 C ATOM 815 O GLU A 53 1.471 -26.198 6.011 1.00 0.00 O ATOM 816 CB GLU A 53 1.018 -24.586 3.785 1.00 0.00 C ATOM 817 CG GLU A 53 1.591 -25.768 3.001 1.00 0.00 C ATOM 818 CD GLU A 53 0.556 -26.571 2.226 1.00 0.00 C ATOM 819 OE1 GLU A 53 -0.150 -25.987 1.362 1.00 0.00 O ATOM 820 OE2 GLU A 53 0.487 -27.812 2.437 1.00 0.00 O ATOM 0 H GLU A 53 0.091 -22.855 5.161 1.00 0.00 H new ATOM 0 HA GLU A 53 -0.885 -25.454 4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.641 -23.861 3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.842 -24.109 4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 53 2.341 -25.396 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 53 2.104 -26.434 3.695 1.00 0.00 H new ATOM 827 N LEU A 54 -0.519 -25.876 6.962 1.00 0.00 N ATOM 828 CA LEU A 54 -0.244 -26.607 8.160 1.00 0.00 C ATOM 829 C LEU A 54 -1.380 -27.559 8.502 1.00 0.00 C ATOM 830 O LEU A 54 -1.240 -28.311 9.503 1.00 0.00 O ATOM 831 CB LEU A 54 -0.022 -25.657 9.350 1.00 0.00 C ATOM 832 CG LEU A 54 1.216 -24.750 9.254 1.00 0.00 C ATOM 833 CD1 LEU A 54 1.234 -23.765 10.436 1.00 0.00 C ATOM 834 CD2 LEU A 54 2.535 -25.538 9.211 1.00 0.00 C ATOM 835 OXT LEU A 54 -2.434 -27.579 7.810 1.00 0.00 O ATOM 0 H LEU A 54 -1.469 -25.506 6.934 1.00 0.00 H new ATOM 0 HA LEU A 54 0.664 -27.181 7.977 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -0.905 -25.027 9.458 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.057 -26.254 10.259 1.00 0.00 H new ATOM 0 HG LEU A 54 1.140 -24.207 8.312 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.113 -23.125 10.363 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.334 -23.150 10.411 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.267 -24.321 11.373 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.372 -24.843 9.143 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.632 -26.135 10.118 1.00 0.00 H new ATOM 0 HD23 LEU A 54 2.538 -26.195 8.341 1.00 0.00 H new TER 847 LEU A 54