USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot 154:sc= 0.52 USER MOD Set 1.2: A 25 CYS SG : rot 44:sc= 1.57 USER MOD Set 1.3: A 44 CYS SG : rot -129:sc= -1 USER MOD Set 1.4: A 47 CYS SG : rot 81:sc= 1.17 USER MOD Set 2.1: A 5 CYS SG : rot 135:sc= 0.603 USER MOD Set 2.2: A 8 CYS SG : rot -65:sc= -0.624 USER MOD Set 2.3: A 30 CYS SG : rot -121:sc= 0.314 USER MOD Set 2.4: A 33 CYS SG : rot 86:sc= -0.738 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.252 X(o=-0.25,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0776 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 51:sc= 0.89 USER MOD Single : A 20 ASN : amide:sc= -3.87! C(o=-3.9!,f=-5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.88! C(o=-3.9!,f=-5.7!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=-0.041) USER MOD Single : A 36 GLN : amide:sc= -0.404 X(o=-0.4,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -7.27! C(o=-7.3!,f=-17!) USER MOD Single : A 41 THR OG1 : rot 97:sc= -0.255 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0793) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.783 9.130 9.893 1.00 0.00 N ATOM 13 CA ASP A 2 12.059 8.735 9.306 1.00 0.00 C ATOM 14 C ASP A 2 11.847 8.037 7.966 1.00 0.00 C ATOM 15 O ASP A 2 12.806 7.725 7.259 1.00 0.00 O ATOM 16 CB ASP A 2 12.820 7.813 10.260 1.00 0.00 C ATOM 17 CG ASP A 2 13.091 8.466 11.601 1.00 0.00 C ATOM 18 OD1 ASP A 2 12.122 8.718 12.346 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.275 8.723 11.907 1.00 0.00 O ATOM 0 HA ASP A 2 12.648 9.636 9.137 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.246 6.899 10.413 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.766 7.522 9.803 1.00 0.00 H new ATOM 24 N ARG A 3 10.586 7.795 7.623 1.00 0.00 N ATOM 25 CA ARG A 3 10.250 7.133 6.368 1.00 0.00 C ATOM 26 C ARG A 3 10.364 5.618 6.506 1.00 0.00 C ATOM 27 O ARG A 3 11.229 4.990 5.895 1.00 0.00 O ATOM 28 CB ARG A 3 11.165 7.624 5.246 1.00 0.00 C ATOM 29 CG ARG A 3 11.532 9.094 5.358 1.00 0.00 C ATOM 30 CD ARG A 3 11.121 9.868 4.115 1.00 0.00 C ATOM 31 NE ARG A 3 11.964 11.040 3.896 1.00 0.00 N ATOM 32 CZ ARG A 3 11.930 12.124 4.664 1.00 0.00 C ATOM 33 NH1 ARG A 3 11.099 12.184 5.695 1.00 0.00 N ATOM 34 NH2 ARG A 3 12.729 13.151 4.400 1.00 0.00 N ATOM 0 H ARG A 3 9.781 8.047 8.196 1.00 0.00 H new ATOM 0 HA ARG A 3 9.218 7.382 6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.078 7.029 5.247 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.675 7.453 4.288 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.047 9.525 6.233 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.607 9.191 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.177 9.213 3.245 1.00 0.00 H new ATOM 0 HD3 ARG A 3 10.082 10.182 4.211 1.00 0.00 H new ATOM 0 HE ARG A 3 12.615 11.026 3.111 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.484 11.397 5.901 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.075 13.017 6.283 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.369 13.108 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.702 13.983 4.990 1.00 0.00 H new ATOM 48 N THR A 4 9.484 5.034 7.314 1.00 0.00 N ATOM 49 CA THR A 4 9.486 3.593 7.534 1.00 0.00 C ATOM 50 C THR A 4 8.172 2.966 7.084 1.00 0.00 C ATOM 51 O THR A 4 7.099 3.538 7.281 1.00 0.00 O ATOM 52 CB THR A 4 9.724 3.251 9.017 1.00 0.00 C ATOM 53 OG1 THR A 4 10.013 4.445 9.755 1.00 0.00 O ATOM 54 CG2 THR A 4 10.873 2.267 9.168 1.00 0.00 C ATOM 0 H THR A 4 8.760 5.538 7.827 1.00 0.00 H new ATOM 0 HA THR A 4 10.303 3.184 6.939 1.00 0.00 H new ATOM 0 HB THR A 4 8.818 2.791 9.410 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.161 4.219 10.697 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.022 2.041 10.224 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.639 1.349 8.630 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.783 2.705 8.759 1.00 0.00 H new ATOM 62 N CYS A 5 8.261 1.786 6.480 1.00 0.00 N ATOM 63 CA CYS A 5 7.078 1.080 6.002 1.00 0.00 C ATOM 64 C CYS A 5 5.941 1.176 7.015 1.00 0.00 C ATOM 65 O CYS A 5 6.175 1.324 8.214 1.00 0.00 O ATOM 66 CB CYS A 5 7.411 -0.388 5.729 1.00 0.00 C ATOM 67 SG CYS A 5 6.184 -1.248 4.691 1.00 0.00 S ATOM 0 H CYS A 5 9.140 1.298 6.310 1.00 0.00 H new ATOM 0 HA CYS A 5 6.754 1.551 5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.385 -0.444 5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.498 -0.913 6.680 1.00 0.00 H new ATOM 0 HG CYS A 5 6.798 -1.951 3.786 1.00 0.00 H new ATOM 72 N ALA A 6 4.710 1.090 6.523 1.00 0.00 N ATOM 73 CA ALA A 6 3.536 1.165 7.385 1.00 0.00 C ATOM 74 C ALA A 6 2.941 -0.218 7.624 1.00 0.00 C ATOM 75 O ALA A 6 1.888 -0.353 8.248 1.00 0.00 O ATOM 76 CB ALA A 6 2.493 2.091 6.777 1.00 0.00 C ATOM 0 H ALA A 6 4.499 0.968 5.532 1.00 0.00 H new ATOM 0 HA ALA A 6 3.849 1.569 8.348 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.622 2.137 7.431 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.915 3.090 6.663 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.193 1.710 5.801 1.00 0.00 H new ATOM 82 N ARG A 7 3.622 -1.245 7.123 1.00 0.00 N ATOM 83 CA ARG A 7 3.160 -2.619 7.281 1.00 0.00 C ATOM 84 C ARG A 7 4.225 -3.476 7.958 1.00 0.00 C ATOM 85 O ARG A 7 3.911 -4.377 8.736 1.00 0.00 O ATOM 86 CB ARG A 7 2.796 -3.216 5.921 1.00 0.00 C ATOM 87 CG ARG A 7 1.878 -2.331 5.094 1.00 0.00 C ATOM 88 CD ARG A 7 0.657 -1.896 5.889 1.00 0.00 C ATOM 89 NE ARG A 7 0.273 -2.889 6.888 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.417 -2.598 7.986 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.796 -1.350 8.223 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.729 -3.557 8.848 1.00 0.00 N ATOM 0 H ARG A 7 4.495 -1.151 6.604 1.00 0.00 H new ATOM 0 HA ARG A 7 2.272 -2.608 7.914 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.711 -3.402 5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.314 -4.182 6.075 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.426 -1.451 4.757 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.559 -2.869 4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.865 -0.947 6.383 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.177 -1.725 5.208 1.00 0.00 H new ATOM 0 HE ARG A 7 0.549 -3.859 6.735 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.558 -0.611 7.562 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.325 -1.129 9.066 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.439 -4.518 8.668 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.259 -3.333 9.690 1.00 0.00 H new ATOM 106 N CYS A 8 5.487 -3.192 7.653 1.00 0.00 N ATOM 107 CA CYS A 8 6.600 -3.937 8.229 1.00 0.00 C ATOM 108 C CYS A 8 7.520 -3.014 9.022 1.00 0.00 C ATOM 109 O CYS A 8 8.410 -3.473 9.737 1.00 0.00 O ATOM 110 CB CYS A 8 7.393 -4.642 7.127 1.00 0.00 C ATOM 111 SG CYS A 8 8.179 -3.511 5.935 1.00 0.00 S ATOM 0 H CYS A 8 5.764 -2.451 7.010 1.00 0.00 H new ATOM 0 HA CYS A 8 6.191 -4.685 8.909 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.164 -5.260 7.588 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.726 -5.314 6.588 1.00 0.00 H new ATOM 0 HG CYS A 8 7.261 -2.873 5.272 1.00 0.00 H new ATOM 116 N GLN A 9 7.300 -1.710 8.888 1.00 0.00 N ATOM 117 CA GLN A 9 8.109 -0.722 9.591 1.00 0.00 C ATOM 118 C GLN A 9 9.591 -0.910 9.279 1.00 0.00 C ATOM 119 O GLN A 9 10.401 -1.121 10.179 1.00 0.00 O ATOM 120 CB GLN A 9 7.878 -0.823 11.101 1.00 0.00 C ATOM 121 CG GLN A 9 6.794 0.111 11.613 1.00 0.00 C ATOM 122 CD GLN A 9 7.341 1.198 12.518 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.864 1.388 13.637 1.00 0.00 O ATOM 124 NE2 GLN A 9 8.346 1.919 12.036 1.00 0.00 N ATOM 0 H GLN A 9 6.568 -1.313 8.299 1.00 0.00 H new ATOM 0 HA GLN A 9 7.806 0.268 9.249 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.610 -1.849 11.352 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.811 -0.602 11.619 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.285 0.571 10.766 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.048 -0.468 12.157 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.710 1.727 11.103 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.754 2.665 12.599 1.00 0.00 H new ATOM 133 N GLU A 10 9.934 -0.831 7.997 1.00 0.00 N ATOM 134 CA GLU A 10 11.318 -0.993 7.566 1.00 0.00 C ATOM 135 C GLU A 10 11.839 0.285 6.917 1.00 0.00 C ATOM 136 O GLU A 10 11.069 1.079 6.379 1.00 0.00 O ATOM 137 CB GLU A 10 11.436 -2.162 6.585 1.00 0.00 C ATOM 138 CG GLU A 10 11.655 -3.504 7.261 1.00 0.00 C ATOM 139 CD GLU A 10 11.826 -4.636 6.267 1.00 0.00 C ATOM 140 OE1 GLU A 10 12.656 -4.496 5.345 1.00 0.00 O ATOM 141 OE2 GLU A 10 11.130 -5.663 6.411 1.00 0.00 O ATOM 0 H GLU A 10 9.274 -0.656 7.240 1.00 0.00 H new ATOM 0 HA GLU A 10 11.924 -1.205 8.447 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.529 -2.212 5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.263 -1.970 5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.539 -3.447 7.896 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.808 -3.722 7.912 1.00 0.00 H new ATOM 148 N SER A 11 13.153 0.477 6.974 1.00 0.00 N ATOM 149 CA SER A 11 13.779 1.661 6.395 1.00 0.00 C ATOM 150 C SER A 11 13.433 1.790 4.916 1.00 0.00 C ATOM 151 O SER A 11 13.477 0.810 4.168 1.00 0.00 O ATOM 152 CB SER A 11 15.297 1.600 6.574 1.00 0.00 C ATOM 153 OG SER A 11 15.754 0.259 6.598 1.00 0.00 O ATOM 0 H SER A 11 13.805 -0.172 7.415 1.00 0.00 H new ATOM 0 HA SER A 11 13.395 2.537 6.917 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.784 2.139 5.761 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.577 2.100 7.501 1.00 0.00 H new ATOM 0 HG SER A 11 16.727 0.247 6.712 1.00 0.00 H new ATOM 159 N LEU A 12 13.090 3.003 4.498 1.00 0.00 N ATOM 160 CA LEU A 12 12.737 3.261 3.106 1.00 0.00 C ATOM 161 C LEU A 12 13.952 3.731 2.314 1.00 0.00 C ATOM 162 O LEU A 12 14.190 3.277 1.195 1.00 0.00 O ATOM 163 CB LEU A 12 11.627 4.311 3.028 1.00 0.00 C ATOM 164 CG LEU A 12 10.203 3.800 3.249 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.553 3.439 1.923 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.205 2.603 4.188 1.00 0.00 C ATOM 0 H LEU A 12 13.049 3.823 5.103 1.00 0.00 H new ATOM 0 HA LEU A 12 12.380 2.329 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.833 5.084 3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.673 4.787 2.049 1.00 0.00 H new ATOM 0 HG LEU A 12 9.620 4.597 3.710 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.540 3.077 2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.516 4.321 1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.136 2.659 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.183 2.253 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.805 1.802 3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.629 2.895 5.149 1.00 0.00 H new ATOM 178 N GLY A 13 14.722 4.640 2.904 1.00 0.00 N ATOM 179 CA GLY A 13 15.906 5.153 2.239 1.00 0.00 C ATOM 180 C GLY A 13 15.709 5.312 0.745 1.00 0.00 C ATOM 181 O GLY A 13 14.942 6.165 0.299 1.00 0.00 O ATOM 0 H GLY A 13 14.547 5.030 3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.173 6.117 2.672 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.743 4.479 2.422 1.00 0.00 H new ATOM 185 N ARG A 14 16.404 4.487 -0.032 1.00 0.00 N ATOM 186 CA ARG A 14 16.305 4.542 -1.486 1.00 0.00 C ATOM 187 C ARG A 14 15.007 3.897 -1.967 1.00 0.00 C ATOM 188 O ARG A 14 15.021 3.014 -2.824 1.00 0.00 O ATOM 189 CB ARG A 14 17.502 3.840 -2.127 1.00 0.00 C ATOM 190 CG ARG A 14 18.810 4.599 -1.968 1.00 0.00 C ATOM 191 CD ARG A 14 19.955 3.891 -2.676 1.00 0.00 C ATOM 192 NE ARG A 14 21.103 3.692 -1.795 1.00 0.00 N ATOM 193 CZ ARG A 14 22.094 2.848 -2.059 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.078 2.129 -3.173 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.105 2.722 -1.208 1.00 0.00 N ATOM 0 H ARG A 14 17.041 3.773 0.321 1.00 0.00 H new ATOM 0 HA ARG A 14 16.304 5.590 -1.785 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.611 2.849 -1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.302 3.696 -3.189 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.699 5.606 -2.371 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.045 4.703 -0.909 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.611 2.925 -3.047 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.261 4.475 -3.544 1.00 0.00 H new ATOM 0 HE ARG A 14 21.146 4.231 -0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.303 2.223 -3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.840 1.482 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.121 3.274 -0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.865 2.073 -1.412 1.00 0.00 H new ATOM 209 N LEU A 15 13.888 4.345 -1.408 1.00 0.00 N ATOM 210 CA LEU A 15 12.582 3.812 -1.778 1.00 0.00 C ATOM 211 C LEU A 15 11.796 4.824 -2.607 1.00 0.00 C ATOM 212 O LEU A 15 11.078 4.456 -3.536 1.00 0.00 O ATOM 213 CB LEU A 15 11.789 3.436 -0.525 1.00 0.00 C ATOM 214 CG LEU A 15 11.724 1.944 -0.194 1.00 0.00 C ATOM 215 CD1 LEU A 15 10.480 1.316 -0.803 1.00 0.00 C ATOM 216 CD2 LEU A 15 12.978 1.235 -0.686 1.00 0.00 C ATOM 0 H LEU A 15 13.859 5.076 -0.697 1.00 0.00 H new ATOM 0 HA LEU A 15 12.739 2.919 -2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.225 3.958 0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.770 3.807 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 15 11.668 1.833 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.451 0.254 -0.557 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.592 1.806 -0.403 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.504 1.437 -1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.916 0.174 -0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.064 1.355 -1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.854 1.667 -0.202 1.00 0.00 H new ATOM 228 N SER A 16 11.940 6.100 -2.264 1.00 0.00 N ATOM 229 CA SER A 16 11.242 7.165 -2.974 1.00 0.00 C ATOM 230 C SER A 16 9.816 7.322 -2.454 1.00 0.00 C ATOM 231 O SER A 16 8.855 6.830 -3.045 1.00 0.00 O ATOM 232 CB SER A 16 11.220 6.876 -4.476 1.00 0.00 C ATOM 233 OG SER A 16 11.280 8.075 -5.228 1.00 0.00 O ATOM 0 H SER A 16 12.533 6.421 -1.499 1.00 0.00 H new ATOM 0 HA SER A 16 11.779 8.097 -2.798 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.062 6.236 -4.739 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.312 6.329 -4.731 1.00 0.00 H new ATOM 0 HG SER A 16 11.266 7.862 -6.185 1.00 0.00 H new ATOM 239 N PRO A 17 9.675 8.025 -1.321 1.00 0.00 N ATOM 240 CA PRO A 17 8.371 8.265 -0.696 1.00 0.00 C ATOM 241 C PRO A 17 7.503 9.218 -1.510 1.00 0.00 C ATOM 242 O PRO A 17 6.381 9.541 -1.119 1.00 0.00 O ATOM 243 CB PRO A 17 8.734 8.892 0.653 1.00 0.00 C ATOM 244 CG PRO A 17 10.068 9.517 0.432 1.00 0.00 C ATOM 245 CD PRO A 17 10.776 8.641 -0.563 1.00 0.00 C ATOM 0 HA PRO A 17 7.785 7.350 -0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.995 9.633 0.957 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.774 8.140 1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.965 10.534 0.053 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.629 9.580 1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.435 9.220 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.393 7.890 -0.070 1.00 0.00 H new ATOM 253 N LYS A 18 8.030 9.665 -2.646 1.00 0.00 N ATOM 254 CA LYS A 18 7.303 10.581 -3.517 1.00 0.00 C ATOM 255 C LYS A 18 6.095 9.891 -4.144 1.00 0.00 C ATOM 256 O LYS A 18 5.066 10.521 -4.393 1.00 0.00 O ATOM 257 CB LYS A 18 8.226 11.113 -4.616 1.00 0.00 C ATOM 258 CG LYS A 18 7.517 11.984 -5.638 1.00 0.00 C ATOM 259 CD LYS A 18 8.376 13.166 -6.055 1.00 0.00 C ATOM 260 CE LYS A 18 7.946 13.717 -7.407 1.00 0.00 C ATOM 261 NZ LYS A 18 8.003 15.204 -7.443 1.00 0.00 N ATOM 0 H LYS A 18 8.957 9.408 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 18 6.950 11.416 -2.911 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.030 11.688 -4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.690 10.270 -5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.267 11.387 -6.515 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.577 12.345 -5.220 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.307 13.951 -5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.421 12.860 -6.101 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.590 13.310 -8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.931 13.387 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.703 15.540 -8.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.369 15.593 -6.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.977 15.519 -7.258 1.00 0.00 H new ATOM 275 N THR A 19 6.226 8.593 -4.399 1.00 0.00 N ATOM 276 CA THR A 19 5.146 7.818 -4.996 1.00 0.00 C ATOM 277 C THR A 19 4.959 6.489 -4.275 1.00 0.00 C ATOM 278 O THR A 19 4.101 5.688 -4.643 1.00 0.00 O ATOM 279 CB THR A 19 5.410 7.546 -6.489 1.00 0.00 C ATOM 280 OG1 THR A 19 5.261 6.149 -6.767 1.00 0.00 O ATOM 281 CG2 THR A 19 6.807 8.001 -6.885 1.00 0.00 C ATOM 0 H THR A 19 7.070 8.056 -4.201 1.00 0.00 H new ATOM 0 HA THR A 19 4.238 8.413 -4.897 1.00 0.00 H new ATOM 0 HB THR A 19 4.683 8.112 -7.072 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.403 5.835 -6.414 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.969 7.798 -7.944 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.907 9.071 -6.701 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.547 7.460 -6.295 1.00 0.00 H new ATOM 289 N ASN A 20 5.766 6.262 -3.243 1.00 0.00 N ATOM 290 CA ASN A 20 5.688 5.028 -2.470 1.00 0.00 C ATOM 291 C ASN A 20 4.729 5.184 -1.293 1.00 0.00 C ATOM 292 O ASN A 20 5.012 4.730 -0.183 1.00 0.00 O ATOM 293 CB ASN A 20 7.075 4.631 -1.962 1.00 0.00 C ATOM 294 CG ASN A 20 8.003 4.210 -3.086 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.839 4.629 -4.232 1.00 0.00 O ATOM 296 ND2 ASN A 20 8.984 3.375 -2.762 1.00 0.00 N ATOM 0 H ASN A 20 6.481 6.916 -2.923 1.00 0.00 H new ATOM 0 HA ASN A 20 5.309 4.242 -3.124 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.516 5.471 -1.425 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.977 3.812 -1.249 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.639 3.056 -3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.083 3.053 -1.799 1.00 0.00 H new ATOM 303 N THR A 21 3.593 5.828 -1.543 1.00 0.00 N ATOM 304 CA THR A 21 2.593 6.044 -0.506 1.00 0.00 C ATOM 305 C THR A 21 1.224 5.540 -0.948 1.00 0.00 C ATOM 306 O THR A 21 0.576 6.144 -1.804 1.00 0.00 O ATOM 307 CB THR A 21 2.484 7.535 -0.133 1.00 0.00 C ATOM 308 OG1 THR A 21 3.732 8.002 0.389 1.00 0.00 O ATOM 309 CG2 THR A 21 1.384 7.756 0.895 1.00 0.00 C ATOM 0 H THR A 21 3.343 6.209 -2.456 1.00 0.00 H new ATOM 0 HA THR A 21 2.918 5.481 0.369 1.00 0.00 H new ATOM 0 HB THR A 21 2.236 8.095 -1.034 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.655 8.951 0.622 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.325 8.816 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.430 7.426 0.484 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.608 7.184 1.796 1.00 0.00 H new ATOM 317 N CYS A 22 0.788 4.431 -0.360 1.00 0.00 N ATOM 318 CA CYS A 22 -0.504 3.846 -0.694 1.00 0.00 C ATOM 319 C CYS A 22 -1.540 4.934 -0.965 1.00 0.00 C ATOM 320 O CYS A 22 -1.754 5.820 -0.140 1.00 0.00 O ATOM 321 CB CYS A 22 -0.985 2.940 0.441 1.00 0.00 C ATOM 322 SG CYS A 22 -2.466 1.959 0.034 1.00 0.00 S ATOM 0 H CYS A 22 1.311 3.920 0.351 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.383 3.251 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.178 2.262 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.198 3.554 1.316 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.482 0.877 0.755 1.00 0.00 H new ATOM 327 N ARG A 23 -2.179 4.857 -2.128 1.00 0.00 N ATOM 328 CA ARG A 23 -3.192 5.834 -2.510 1.00 0.00 C ATOM 329 C ARG A 23 -4.509 5.561 -1.789 1.00 0.00 C ATOM 330 O ARG A 23 -5.484 6.294 -1.957 1.00 0.00 O ATOM 331 CB ARG A 23 -3.411 5.810 -4.022 1.00 0.00 C ATOM 332 CG ARG A 23 -2.289 5.128 -4.789 1.00 0.00 C ATOM 333 CD ARG A 23 -2.126 5.719 -6.181 1.00 0.00 C ATOM 334 NE ARG A 23 -3.225 5.346 -7.067 1.00 0.00 N ATOM 335 CZ ARG A 23 -3.307 5.727 -8.337 1.00 0.00 C ATOM 336 NH1 ARG A 23 -2.358 6.488 -8.867 1.00 0.00 N ATOM 337 NH2 ARG A 23 -4.338 5.347 -9.080 1.00 0.00 N ATOM 0 H ARG A 23 -2.013 4.128 -2.822 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.836 6.822 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.350 5.299 -4.237 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.516 6.834 -4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.355 5.231 -4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.497 4.061 -4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.071 6.805 -6.109 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.183 5.380 -6.610 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.971 4.761 -6.690 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.563 6.782 -8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.423 6.779 -9.842 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.069 4.761 -8.676 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.400 5.640 -10.055 1.00 0.00 H new ATOM 351 N GLY A 24 -4.531 4.501 -0.987 1.00 0.00 N ATOM 352 CA GLY A 24 -5.734 4.150 -0.254 1.00 0.00 C ATOM 353 C GLY A 24 -5.568 4.314 1.244 1.00 0.00 C ATOM 354 O GLY A 24 -6.545 4.270 1.992 1.00 0.00 O ATOM 0 H GLY A 24 -3.738 3.879 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.559 4.775 -0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.003 3.117 -0.476 1.00 0.00 H new ATOM 358 N CYS A 25 -4.329 4.504 1.683 1.00 0.00 N ATOM 359 CA CYS A 25 -4.038 4.673 3.102 1.00 0.00 C ATOM 360 C CYS A 25 -3.265 5.965 3.348 1.00 0.00 C ATOM 361 O CYS A 25 -3.417 6.603 4.388 1.00 0.00 O ATOM 362 CB CYS A 25 -3.239 3.479 3.626 1.00 0.00 C ATOM 363 SG CYS A 25 -4.170 1.913 3.651 1.00 0.00 S ATOM 0 H CYS A 25 -3.510 4.545 1.077 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.986 4.730 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.350 3.351 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.895 3.701 4.636 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.842 1.790 2.545 1.00 0.00 H new ATOM 368 N ASN A 26 -2.434 6.344 2.382 1.00 0.00 N ATOM 369 CA ASN A 26 -1.636 7.560 2.494 1.00 0.00 C ATOM 370 C ASN A 26 -0.383 7.313 3.329 1.00 0.00 C ATOM 371 O ASN A 26 0.280 8.254 3.766 1.00 0.00 O ATOM 372 CB ASN A 26 -2.465 8.684 3.116 1.00 0.00 C ATOM 373 CG ASN A 26 -3.933 8.594 2.744 1.00 0.00 C ATOM 374 OD1 ASN A 26 -4.292 7.990 1.734 1.00 0.00 O ATOM 375 ND2 ASN A 26 -4.788 9.197 3.562 1.00 0.00 N ATOM 0 H ASN A 26 -2.296 5.827 1.514 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.330 7.858 1.491 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.365 8.648 4.201 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.069 9.646 2.791 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.788 9.171 3.364 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.444 9.686 4.388 1.00 0.00 H new ATOM 382 N HIS A 27 -0.065 6.041 3.548 1.00 0.00 N ATOM 383 CA HIS A 27 1.108 5.670 4.331 1.00 0.00 C ATOM 384 C HIS A 27 2.201 5.098 3.433 1.00 0.00 C ATOM 385 O HIS A 27 1.971 4.821 2.256 1.00 0.00 O ATOM 386 CB HIS A 27 0.729 4.652 5.406 1.00 0.00 C ATOM 387 CG HIS A 27 -0.302 5.154 6.369 1.00 0.00 C ATOM 388 ND1 HIS A 27 -0.273 6.420 6.911 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.399 4.550 6.886 1.00 0.00 C ATOM 390 CE1 HIS A 27 -1.306 6.575 7.720 1.00 0.00 C ATOM 391 NE2 HIS A 27 -2.005 5.455 7.722 1.00 0.00 N ATOM 0 H HIS A 27 -0.603 5.250 3.194 1.00 0.00 H new ATOM 0 HA HIS A 27 1.492 6.569 4.813 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.355 3.749 4.924 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.625 4.370 5.960 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.734 3.544 6.679 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.539 7.466 8.284 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.857 5.289 8.258 1.00 0.00 H new ATOM 399 N LEU A 28 3.391 4.923 3.997 1.00 0.00 N ATOM 400 CA LEU A 28 4.520 4.384 3.248 1.00 0.00 C ATOM 401 C LEU A 28 4.455 2.860 3.184 1.00 0.00 C ATOM 402 O LEU A 28 3.945 2.212 4.098 1.00 0.00 O ATOM 403 CB LEU A 28 5.840 4.822 3.887 1.00 0.00 C ATOM 404 CG LEU A 28 6.231 6.286 3.682 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.587 6.569 4.309 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.245 6.630 2.199 1.00 0.00 C ATOM 0 H LEU A 28 3.599 5.147 4.970 1.00 0.00 H new ATOM 0 HA LEU A 28 4.468 4.775 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.784 4.628 4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.638 4.195 3.491 1.00 0.00 H new ATOM 0 HG LEU A 28 5.488 6.914 4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.849 7.616 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.544 6.361 5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.342 5.933 3.846 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.525 7.676 2.071 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.967 5.995 1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.253 6.466 1.778 1.00 0.00 H new ATOM 418 N VAL A 29 4.977 2.296 2.101 1.00 0.00 N ATOM 419 CA VAL A 29 4.981 0.848 1.920 1.00 0.00 C ATOM 420 C VAL A 29 6.095 0.417 0.973 1.00 0.00 C ATOM 421 O VAL A 29 6.061 0.715 -0.221 1.00 0.00 O ATOM 422 CB VAL A 29 3.632 0.348 1.370 1.00 0.00 C ATOM 423 CG1 VAL A 29 2.998 -0.644 2.333 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.697 1.519 1.105 1.00 0.00 C ATOM 0 H VAL A 29 5.403 2.818 1.335 1.00 0.00 H new ATOM 0 HA VAL A 29 5.151 0.406 2.902 1.00 0.00 H new ATOM 0 HB VAL A 29 3.812 -0.164 0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.046 -0.986 1.928 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.663 -1.497 2.467 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.830 -0.160 3.295 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.749 1.147 0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.521 2.061 2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.151 2.189 0.374 1.00 0.00 H new ATOM 434 N CYS A 30 7.083 -0.290 1.514 1.00 0.00 N ATOM 435 CA CYS A 30 8.208 -0.765 0.718 1.00 0.00 C ATOM 436 C CYS A 30 7.722 -1.452 -0.556 1.00 0.00 C ATOM 437 O CYS A 30 6.520 -1.586 -0.782 1.00 0.00 O ATOM 438 CB CYS A 30 9.067 -1.731 1.536 1.00 0.00 C ATOM 439 SG CYS A 30 8.238 -3.301 1.941 1.00 0.00 S ATOM 0 H CYS A 30 7.126 -0.546 2.500 1.00 0.00 H new ATOM 0 HA CYS A 30 8.812 0.098 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.980 -1.947 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.365 -1.240 2.462 1.00 0.00 H new ATOM 0 HG CYS A 30 8.182 -3.442 3.232 1.00 0.00 H new ATOM 444 N ARG A 31 8.668 -1.885 -1.385 1.00 0.00 N ATOM 445 CA ARG A 31 8.337 -2.557 -2.635 1.00 0.00 C ATOM 446 C ARG A 31 8.072 -4.042 -2.401 1.00 0.00 C ATOM 447 O ARG A 31 8.159 -4.851 -3.325 1.00 0.00 O ATOM 448 CB ARG A 31 9.470 -2.383 -3.647 1.00 0.00 C ATOM 449 CG ARG A 31 10.821 -2.860 -3.138 1.00 0.00 C ATOM 450 CD ARG A 31 11.921 -2.613 -4.159 1.00 0.00 C ATOM 451 NE ARG A 31 12.563 -3.856 -4.581 1.00 0.00 N ATOM 452 CZ ARG A 31 13.555 -3.907 -5.463 1.00 0.00 C ATOM 453 NH1 ARG A 31 14.015 -2.792 -6.014 1.00 0.00 N ATOM 454 NH2 ARG A 31 14.089 -5.075 -5.796 1.00 0.00 N ATOM 0 H ARG A 31 9.668 -1.782 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 31 7.430 -2.103 -3.034 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.220 -2.930 -4.556 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.545 -1.330 -3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.063 -2.344 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.769 -3.924 -2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.502 -2.108 -5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.669 -1.945 -3.732 1.00 0.00 H new ATOM 0 HE ARG A 31 12.232 -4.732 -4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.607 -1.892 -5.761 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.777 -2.834 -6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.738 -5.935 -5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.851 -5.113 -6.473 1.00 0.00 H new ATOM 468 N ASP A 32 7.751 -4.391 -1.161 1.00 0.00 N ATOM 469 CA ASP A 32 7.475 -5.778 -0.805 1.00 0.00 C ATOM 470 C ASP A 32 6.106 -5.907 -0.143 1.00 0.00 C ATOM 471 O ASP A 32 5.578 -7.008 0.007 1.00 0.00 O ATOM 472 CB ASP A 32 8.559 -6.313 0.131 1.00 0.00 C ATOM 473 CG ASP A 32 8.620 -7.829 0.140 1.00 0.00 C ATOM 474 OD1 ASP A 32 9.327 -8.389 1.003 1.00 0.00 O ATOM 475 OD2 ASP A 32 7.959 -8.453 -0.715 1.00 0.00 O ATOM 0 H ASP A 32 7.675 -3.733 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 32 7.474 -6.368 -1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.527 -5.915 -0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.371 -5.954 1.143 1.00 0.00 H new ATOM 480 N CYS A 33 5.536 -4.773 0.251 1.00 0.00 N ATOM 481 CA CYS A 33 4.230 -4.757 0.899 1.00 0.00 C ATOM 482 C CYS A 33 3.161 -4.219 -0.048 1.00 0.00 C ATOM 483 O CYS A 33 2.024 -3.977 0.358 1.00 0.00 O ATOM 484 CB CYS A 33 4.277 -3.907 2.170 1.00 0.00 C ATOM 485 SG CYS A 33 5.190 -4.676 3.546 1.00 0.00 S ATOM 0 H CYS A 33 5.959 -3.852 0.133 1.00 0.00 H new ATOM 0 HA CYS A 33 3.972 -5.782 1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.736 -2.947 1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.257 -3.702 2.495 1.00 0.00 H new ATOM 0 HG CYS A 33 6.457 -4.407 3.430 1.00 0.00 H new ATOM 490 N ARG A 34 3.534 -4.034 -1.310 1.00 0.00 N ATOM 491 CA ARG A 34 2.609 -3.523 -2.313 1.00 0.00 C ATOM 492 C ARG A 34 2.121 -4.646 -3.224 1.00 0.00 C ATOM 493 O ARG A 34 2.888 -5.534 -3.596 1.00 0.00 O ATOM 494 CB ARG A 34 3.279 -2.431 -3.148 1.00 0.00 C ATOM 495 CG ARG A 34 4.621 -1.979 -2.595 1.00 0.00 C ATOM 496 CD ARG A 34 5.259 -0.918 -3.478 1.00 0.00 C ATOM 497 NE ARG A 34 5.594 -1.436 -4.802 1.00 0.00 N ATOM 498 CZ ARG A 34 5.855 -0.662 -5.849 1.00 0.00 C ATOM 499 NH1 ARG A 34 5.820 0.658 -5.727 1.00 0.00 N ATOM 500 NH2 ARG A 34 6.152 -1.208 -7.021 1.00 0.00 N ATOM 0 H ARG A 34 4.471 -4.231 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 34 1.750 -3.098 -1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.419 -2.798 -4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.612 -1.571 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.486 -1.583 -1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.289 -2.836 -2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.577 -0.074 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.162 -0.541 -2.997 1.00 0.00 H new ATOM 0 HE ARG A 34 5.629 -2.447 -4.929 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.592 1.081 -4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.021 1.250 -6.533 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.180 -2.223 -7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.352 -0.613 -7.825 1.00 0.00 H new ATOM 514 N ILE A 35 0.840 -4.600 -3.577 1.00 0.00 N ATOM 515 CA ILE A 35 0.252 -5.614 -4.444 1.00 0.00 C ATOM 516 C ILE A 35 -0.156 -5.018 -5.788 1.00 0.00 C ATOM 517 O ILE A 35 -1.093 -4.223 -5.866 1.00 0.00 O ATOM 518 CB ILE A 35 -0.980 -6.267 -3.790 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.544 -7.281 -2.731 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.848 -6.935 -4.846 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.231 -6.666 -1.587 1.00 0.00 C ATOM 0 H ILE A 35 0.191 -3.873 -3.276 1.00 0.00 H new ATOM 0 HA ILE A 35 1.016 -6.375 -4.603 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.569 -5.491 -3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.427 -7.781 -2.333 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.070 -8.047 -3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.715 -7.392 -4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.182 -6.189 -5.567 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.270 -7.703 -5.360 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.507 -7.444 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.133 -6.190 -1.973 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.388 -5.920 -1.088 1.00 0.00 H new ATOM 533 N GLN A 36 0.552 -5.409 -6.842 1.00 0.00 N ATOM 534 CA GLN A 36 0.263 -4.913 -8.183 1.00 0.00 C ATOM 535 C GLN A 36 -1.232 -4.980 -8.476 1.00 0.00 C ATOM 536 O GLN A 36 -1.773 -6.052 -8.746 1.00 0.00 O ATOM 537 CB GLN A 36 1.036 -5.722 -9.225 1.00 0.00 C ATOM 538 CG GLN A 36 2.097 -4.915 -9.956 1.00 0.00 C ATOM 539 CD GLN A 36 1.547 -4.192 -11.170 1.00 0.00 C ATOM 540 OE1 GLN A 36 1.920 -4.489 -12.306 1.00 0.00 O ATOM 541 NE2 GLN A 36 0.655 -3.237 -10.937 1.00 0.00 N ATOM 0 H GLN A 36 1.330 -6.067 -6.794 1.00 0.00 H new ATOM 0 HA GLN A 36 0.579 -3.871 -8.235 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.511 -6.571 -8.734 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.333 -6.127 -9.953 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.531 -4.187 -9.270 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.903 -5.580 -10.268 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.374 -3.024 -9.980 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.250 -2.716 -11.715 1.00 0.00 H new ATOM 550 N GLU A 37 -1.893 -3.829 -8.421 1.00 0.00 N ATOM 551 CA GLU A 37 -3.326 -3.757 -8.681 1.00 0.00 C ATOM 552 C GLU A 37 -3.612 -3.832 -10.178 1.00 0.00 C ATOM 553 O GLU A 37 -2.910 -3.225 -10.987 1.00 0.00 O ATOM 554 CB GLU A 37 -3.909 -2.466 -8.103 1.00 0.00 C ATOM 555 CG GLU A 37 -3.988 -2.459 -6.586 1.00 0.00 C ATOM 556 CD GLU A 37 -5.409 -2.595 -6.075 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.128 -1.574 -6.043 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.803 -3.722 -5.709 1.00 0.00 O ATOM 0 H GLU A 37 -1.459 -2.933 -8.199 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.800 -4.610 -8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.300 -1.624 -8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.908 -2.314 -8.511 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.384 -3.276 -6.191 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.557 -1.532 -6.208 1.00 0.00 H new ATOM 565 N SER A 38 -4.648 -4.583 -10.540 1.00 0.00 N ATOM 566 CA SER A 38 -5.025 -4.742 -11.939 1.00 0.00 C ATOM 567 C SER A 38 -5.172 -3.385 -12.620 1.00 0.00 C ATOM 568 O SER A 38 -5.109 -3.282 -13.844 1.00 0.00 O ATOM 569 CB SER A 38 -6.335 -5.525 -12.051 1.00 0.00 C ATOM 570 OG SER A 38 -7.448 -4.651 -12.121 1.00 0.00 O ATOM 0 H SER A 38 -5.241 -5.091 -9.883 1.00 0.00 H new ATOM 0 HA SER A 38 -4.233 -5.298 -12.441 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.309 -6.158 -12.938 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.442 -6.186 -11.191 1.00 0.00 H new ATOM 0 HG SER A 38 -8.272 -5.176 -12.194 1.00 0.00 H new ATOM 576 N ASN A 39 -5.369 -2.344 -11.816 1.00 0.00 N ATOM 577 CA ASN A 39 -5.526 -0.993 -12.339 1.00 0.00 C ATOM 578 C ASN A 39 -4.172 -0.391 -12.708 1.00 0.00 C ATOM 579 O ASN A 39 -3.200 -1.113 -12.928 1.00 0.00 O ATOM 580 CB ASN A 39 -6.229 -0.104 -11.311 1.00 0.00 C ATOM 581 CG ASN A 39 -5.336 0.234 -10.133 1.00 0.00 C ATOM 582 OD1 ASN A 39 -4.147 -0.083 -10.129 1.00 0.00 O ATOM 583 ND2 ASN A 39 -5.909 0.881 -9.124 1.00 0.00 N ATOM 0 H ASN A 39 -5.424 -2.412 -10.800 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.137 -1.048 -13.240 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.554 0.818 -11.793 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.126 -0.609 -10.951 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.359 1.135 -8.303 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.899 1.124 -9.170 1.00 0.00 H new ATOM 590 N GLY A 40 -4.117 0.936 -12.770 1.00 0.00 N ATOM 591 CA GLY A 40 -2.879 1.611 -13.111 1.00 0.00 C ATOM 592 C GLY A 40 -2.143 2.123 -11.889 1.00 0.00 C ATOM 593 O GLY A 40 -1.673 3.262 -11.868 1.00 0.00 O ATOM 0 H GLY A 40 -4.907 1.555 -12.590 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.234 0.925 -13.659 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.095 2.446 -13.777 1.00 0.00 H new ATOM 597 N THR A 41 -2.043 1.282 -10.864 1.00 0.00 N ATOM 598 CA THR A 41 -1.361 1.655 -9.632 1.00 0.00 C ATOM 599 C THR A 41 -1.126 0.440 -8.743 1.00 0.00 C ATOM 600 O THR A 41 -1.130 -0.696 -9.216 1.00 0.00 O ATOM 601 CB THR A 41 -2.164 2.707 -8.843 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.289 3.455 -7.992 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.248 2.044 -8.006 1.00 0.00 C ATOM 0 H THR A 41 -2.427 0.337 -10.864 1.00 0.00 H new ATOM 0 HA THR A 41 -0.400 2.082 -9.919 1.00 0.00 H new ATOM 0 HB THR A 41 -2.638 3.380 -9.557 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.040 4.293 -8.434 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.802 2.806 -7.458 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.930 1.499 -8.659 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.790 1.351 -7.301 1.00 0.00 H new ATOM 611 N TRP A 42 -0.922 0.686 -7.454 1.00 0.00 N ATOM 612 CA TRP A 42 -0.685 -0.390 -6.499 1.00 0.00 C ATOM 613 C TRP A 42 -1.276 -0.047 -5.136 1.00 0.00 C ATOM 614 O TRP A 42 -1.408 1.125 -4.783 1.00 0.00 O ATOM 615 CB TRP A 42 0.814 -0.660 -6.364 1.00 0.00 C ATOM 616 CG TRP A 42 1.588 0.521 -5.861 1.00 0.00 C ATOM 617 CD1 TRP A 42 2.393 1.346 -6.593 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.631 1.007 -4.515 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.934 2.315 -5.784 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.481 2.129 -4.504 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.033 0.603 -3.318 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.747 2.851 -3.343 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.298 1.320 -2.166 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.148 2.434 -2.186 1.00 0.00 C ATOM 0 H TRP A 42 -0.916 1.621 -7.046 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.176 -1.288 -6.873 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.965 -1.500 -5.686 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.211 -0.959 -7.334 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.577 1.251 -7.653 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.570 3.053 -6.087 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.376 -0.254 -3.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.403 3.709 -3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.842 1.016 -1.235 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.334 2.974 -1.269 1.00 0.00 H new ATOM 635 N ARG A 43 -1.631 -1.077 -4.373 1.00 0.00 N ATOM 636 CA ARG A 43 -2.210 -0.884 -3.049 1.00 0.00 C ATOM 637 C ARG A 43 -1.594 -1.851 -2.042 1.00 0.00 C ATOM 638 O ARG A 43 -1.448 -3.042 -2.317 1.00 0.00 O ATOM 639 CB ARG A 43 -3.727 -1.078 -3.098 1.00 0.00 C ATOM 640 CG ARG A 43 -4.466 0.070 -3.765 1.00 0.00 C ATOM 641 CD ARG A 43 -5.465 0.714 -2.817 1.00 0.00 C ATOM 642 NE ARG A 43 -6.702 -0.057 -2.720 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.844 0.441 -2.257 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.905 1.702 -1.852 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.927 -0.323 -2.199 1.00 0.00 N ATOM 0 H ARG A 43 -1.528 -2.053 -4.650 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.992 0.135 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.950 -2.002 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.102 -1.199 -2.082 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.749 0.818 -4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.986 -0.296 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.018 0.808 -1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.693 1.723 -3.161 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.689 -1.031 -3.024 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.074 2.292 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.783 2.082 -1.497 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.884 -1.294 -2.510 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.803 0.060 -1.844 1.00 0.00 H new ATOM 659 N CYS A 44 -1.236 -1.330 -0.872 1.00 0.00 N ATOM 660 CA CYS A 44 -0.637 -2.145 0.177 1.00 0.00 C ATOM 661 C CYS A 44 -1.362 -3.480 0.310 1.00 0.00 C ATOM 662 O CYS A 44 -2.454 -3.663 -0.228 1.00 0.00 O ATOM 663 CB CYS A 44 -0.670 -1.399 1.513 1.00 0.00 C ATOM 664 SG CYS A 44 -2.316 -1.335 2.288 1.00 0.00 S ATOM 0 H CYS A 44 -1.351 -0.346 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 44 0.400 -2.341 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.026 -1.878 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.314 -0.381 1.357 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.597 -0.107 2.610 1.00 0.00 H new ATOM 669 N LYS A 45 -0.747 -4.412 1.030 1.00 0.00 N ATOM 670 CA LYS A 45 -1.333 -5.732 1.236 1.00 0.00 C ATOM 671 C LYS A 45 -2.608 -5.637 2.069 1.00 0.00 C ATOM 672 O LYS A 45 -3.434 -6.550 2.066 1.00 0.00 O ATOM 673 CB LYS A 45 -0.328 -6.656 1.927 1.00 0.00 C ATOM 674 CG LYS A 45 1.120 -6.301 1.641 1.00 0.00 C ATOM 675 CD LYS A 45 2.057 -7.437 2.018 1.00 0.00 C ATOM 676 CE LYS A 45 2.418 -8.286 0.808 1.00 0.00 C ATOM 677 NZ LYS A 45 2.615 -9.716 1.174 1.00 0.00 N ATOM 0 H LYS A 45 0.158 -4.278 1.481 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.587 -6.146 0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.496 -6.622 3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.512 -7.682 1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.236 -6.068 0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.392 -5.404 2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.965 -7.029 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.585 -8.063 2.776 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.628 -8.208 0.061 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.329 -7.899 0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.860 -10.262 0.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.385 -9.794 1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.738 -10.093 1.587 1.00 0.00 H new ATOM 691 N VAL A 46 -2.763 -4.525 2.782 1.00 0.00 N ATOM 692 CA VAL A 46 -3.938 -4.310 3.617 1.00 0.00 C ATOM 693 C VAL A 46 -5.099 -3.755 2.801 1.00 0.00 C ATOM 694 O VAL A 46 -6.259 -3.849 3.205 1.00 0.00 O ATOM 695 CB VAL A 46 -3.632 -3.342 4.777 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.782 -3.324 5.774 1.00 0.00 C ATOM 697 CG2 VAL A 46 -2.328 -3.726 5.461 1.00 0.00 C ATOM 0 H VAL A 46 -2.089 -3.760 2.797 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.217 -5.281 4.026 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.520 -2.337 4.370 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.549 -2.635 6.586 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.693 -2.998 5.272 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.929 -4.326 6.178 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.127 -3.032 6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.409 -4.738 5.857 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.512 -3.683 4.739 1.00 0.00 H new ATOM 707 N CYS A 47 -4.781 -3.177 1.647 1.00 0.00 N ATOM 708 CA CYS A 47 -5.797 -2.607 0.771 1.00 0.00 C ATOM 709 C CYS A 47 -6.118 -3.557 -0.380 1.00 0.00 C ATOM 710 O CYS A 47 -7.282 -3.849 -0.650 1.00 0.00 O ATOM 711 CB CYS A 47 -5.327 -1.259 0.219 1.00 0.00 C ATOM 712 SG CYS A 47 -5.545 0.133 1.373 1.00 0.00 S ATOM 0 H CYS A 47 -3.827 -3.091 1.297 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.703 -2.456 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.273 -1.335 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.873 -1.044 -0.700 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.573 0.137 2.236 1.00 0.00 H new ATOM 717 N ALA A 48 -5.077 -4.034 -1.054 1.00 0.00 N ATOM 718 CA ALA A 48 -5.247 -4.951 -2.173 1.00 0.00 C ATOM 719 C ALA A 48 -5.828 -6.282 -1.709 1.00 0.00 C ATOM 720 O ALA A 48 -6.333 -7.066 -2.513 1.00 0.00 O ATOM 721 CB ALA A 48 -3.919 -5.170 -2.883 1.00 0.00 C ATOM 0 H ALA A 48 -4.107 -3.800 -0.844 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.951 -4.503 -2.874 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.061 -5.857 -3.717 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.545 -4.217 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.198 -5.593 -2.183 1.00 0.00 H new ATOM 727 N LYS A 49 -5.751 -6.533 -0.407 1.00 0.00 N ATOM 728 CA LYS A 49 -6.268 -7.771 0.166 1.00 0.00 C ATOM 729 C LYS A 49 -7.730 -7.979 -0.220 1.00 0.00 C ATOM 730 O LYS A 49 -8.353 -7.103 -0.818 1.00 0.00 O ATOM 731 CB LYS A 49 -6.131 -7.747 1.690 1.00 0.00 C ATOM 732 CG LYS A 49 -5.311 -8.899 2.245 1.00 0.00 C ATOM 733 CD LYS A 49 -5.996 -9.548 3.436 1.00 0.00 C ATOM 734 CE LYS A 49 -5.073 -10.529 4.143 1.00 0.00 C ATOM 735 NZ LYS A 49 -4.578 -11.589 3.222 1.00 0.00 N ATOM 0 H LYS A 49 -5.335 -5.896 0.272 1.00 0.00 H new ATOM 0 HA LYS A 49 -5.683 -8.600 -0.233 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.670 -6.806 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.125 -7.771 2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.153 -9.644 1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.327 -8.536 2.543 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.316 -8.777 4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.894 -10.068 3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.225 -9.990 4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.603 -10.991 4.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.109 -12.336 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.379 -11.996 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.899 -11.176 2.551 1.00 0.00 H new