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 5 CYS SG : rot 151:sc= 0.375 USER MOD Set 1.2: A 8 CYS SG : rot -52:sc= -0.57 USER MOD Set 1.3: A 30 CYS SG : rot -123:sc= 0.32 USER MOD Set 1.4: A 33 CYS SG : rot 86:sc= -1.07 USER MOD Set 2.1: A 22 CYS SG : rot -149:sc= 0.639 USER MOD Set 2.2: A 25 CYS SG : rot -118:sc= -0.129 USER MOD Set 2.3: A 44 CYS SG : rot -66:sc= -0.193 USER MOD Set 2.4: A 47 CYS SG : rot 73:sc= 0.813 USER MOD Set 3.1: A 19 THR OG1 : rot 66:sc= 0.825 USER MOD Set 3.2: A 20 ASN : amide:sc= -4.31! C(o=-3.5!,f=-6.6!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.78 K(o=-0.78,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0536 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= -0.0295 (180deg=-0.271) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.83! K(o=-1.8!,f=-0.82) USER MOD Single : A 36 GLN : amide:sc= -0.0606 X(o=-0.061,f=0) USER MOD Single : A 38 SER OG : rot -56:sc= 1.22 USER MOD Single : A 39 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.18) USER MOD Single : A 41 THR OG1 : rot -130:sc= 0.387 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.349 9.173 9.837 1.00 0.00 N ATOM 13 CA ASP A 2 11.653 8.971 9.216 1.00 0.00 C ATOM 14 C ASP A 2 11.513 8.226 7.892 1.00 0.00 C ATOM 15 O ASP A 2 12.509 7.842 7.277 1.00 0.00 O ATOM 16 CB ASP A 2 12.576 8.196 10.157 1.00 0.00 C ATOM 17 CG ASP A 2 12.709 8.860 11.513 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.420 8.306 12.379 1.00 0.00 O ATOM 19 OD2 ASP A 2 12.104 9.934 11.710 1.00 0.00 O ATOM 0 HA ASP A 2 12.090 9.950 9.018 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.191 7.184 10.287 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.562 8.106 9.701 1.00 0.00 H new ATOM 24 N ARG A 3 10.273 8.023 7.460 1.00 0.00 N ATOM 25 CA ARG A 3 10.004 7.322 6.211 1.00 0.00 C ATOM 26 C ARG A 3 10.150 5.814 6.391 1.00 0.00 C ATOM 27 O ARG A 3 11.061 5.196 5.839 1.00 0.00 O ATOM 28 CB ARG A 3 10.951 7.809 5.113 1.00 0.00 C ATOM 29 CG ARG A 3 11.192 9.310 5.138 1.00 0.00 C ATOM 30 CD ARG A 3 10.485 10.006 3.986 1.00 0.00 C ATOM 31 NE ARG A 3 9.925 11.294 4.386 1.00 0.00 N ATOM 32 CZ ARG A 3 9.535 12.225 3.523 1.00 0.00 C ATOM 33 NH1 ARG A 3 9.645 12.014 2.218 1.00 0.00 N ATOM 34 NH2 ARG A 3 9.033 13.372 3.964 1.00 0.00 N ATOM 0 H ARG A 3 9.438 8.334 7.957 1.00 0.00 H new ATOM 0 HA ARG A 3 8.977 7.538 5.917 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.907 7.294 5.214 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.541 7.531 4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.840 9.721 6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.262 9.509 5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.188 10.155 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.688 9.365 3.610 1.00 0.00 H new ATOM 0 HE ARG A 3 9.828 11.489 5.382 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.030 11.134 1.874 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.344 12.731 1.558 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.947 13.539 4.967 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.734 14.086 3.300 1.00 0.00 H new ATOM 48 N THR A 4 9.247 5.226 7.171 1.00 0.00 N ATOM 49 CA THR A 4 9.276 3.792 7.426 1.00 0.00 C ATOM 50 C THR A 4 7.996 3.121 6.941 1.00 0.00 C ATOM 51 O THR A 4 6.909 3.694 7.030 1.00 0.00 O ATOM 52 CB THR A 4 9.463 3.492 8.925 1.00 0.00 C ATOM 53 OG1 THR A 4 9.806 4.693 9.626 1.00 0.00 O ATOM 54 CG2 THR A 4 10.548 2.447 9.136 1.00 0.00 C ATOM 0 H THR A 4 8.487 5.722 7.637 1.00 0.00 H new ATOM 0 HA THR A 4 10.125 3.390 6.874 1.00 0.00 H new ATOM 0 HB THR A 4 8.523 3.101 9.315 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.921 4.494 10.579 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.662 2.251 10.202 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.269 1.525 8.626 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.491 2.815 8.731 1.00 0.00 H new ATOM 62 N CYS A 5 8.130 1.903 6.428 1.00 0.00 N ATOM 63 CA CYS A 5 6.983 1.152 5.929 1.00 0.00 C ATOM 64 C CYS A 5 5.854 1.138 6.955 1.00 0.00 C ATOM 65 O CYS A 5 6.097 1.138 8.161 1.00 0.00 O ATOM 66 CB CYS A 5 7.394 -0.280 5.586 1.00 0.00 C ATOM 67 SG CYS A 5 6.125 -1.223 4.680 1.00 0.00 S ATOM 0 H CYS A 5 9.022 1.414 6.347 1.00 0.00 H new ATOM 0 HA CYS A 5 6.623 1.645 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.305 -0.252 4.989 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.634 -0.808 6.509 1.00 0.00 H new ATOM 0 HG CYS A 5 6.701 -2.109 3.923 1.00 0.00 H new ATOM 72 N ALA A 6 4.618 1.123 6.466 1.00 0.00 N ATOM 73 CA ALA A 6 3.451 1.105 7.340 1.00 0.00 C ATOM 74 C ALA A 6 2.926 -0.314 7.528 1.00 0.00 C ATOM 75 O ALA A 6 1.790 -0.515 7.958 1.00 0.00 O ATOM 76 CB ALA A 6 2.359 2.004 6.781 1.00 0.00 C ATOM 0 H ALA A 6 4.399 1.123 5.470 1.00 0.00 H new ATOM 0 HA ALA A 6 3.754 1.484 8.316 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.494 1.981 7.444 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.732 3.026 6.706 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.068 1.651 5.792 1.00 0.00 H new ATOM 82 N ARG A 7 3.761 -1.296 7.201 1.00 0.00 N ATOM 83 CA ARG A 7 3.380 -2.697 7.332 1.00 0.00 C ATOM 84 C ARG A 7 4.484 -3.500 8.013 1.00 0.00 C ATOM 85 O ARG A 7 4.213 -4.366 8.846 1.00 0.00 O ATOM 86 CB ARG A 7 3.076 -3.295 5.956 1.00 0.00 C ATOM 87 CG ARG A 7 2.053 -2.501 5.160 1.00 0.00 C ATOM 88 CD ARG A 7 0.675 -2.567 5.801 1.00 0.00 C ATOM 89 NE ARG A 7 0.548 -3.703 6.709 1.00 0.00 N ATOM 90 CZ ARG A 7 0.378 -4.955 6.300 1.00 0.00 C ATOM 91 NH1 ARG A 7 0.315 -5.231 5.005 1.00 0.00 N ATOM 92 NH2 ARG A 7 0.270 -5.936 7.188 1.00 0.00 N ATOM 0 H ARG A 7 4.705 -1.147 6.844 1.00 0.00 H new ATOM 0 HA ARG A 7 2.484 -2.747 7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.001 -3.356 5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.712 -4.314 6.084 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.373 -1.461 5.089 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.001 -2.889 4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.485 -1.643 6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.084 -2.639 5.022 1.00 0.00 H new ATOM 0 HE ARG A 7 0.592 -3.525 7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.397 -4.481 4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.184 -6.194 4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.318 -5.728 8.186 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.139 -6.897 6.873 1.00 0.00 H new ATOM 106 N CYS A 8 5.729 -3.207 7.655 1.00 0.00 N ATOM 107 CA CYS A 8 6.874 -3.901 8.230 1.00 0.00 C ATOM 108 C CYS A 8 7.749 -2.938 9.029 1.00 0.00 C ATOM 109 O CYS A 8 8.613 -3.360 9.797 1.00 0.00 O ATOM 110 CB CYS A 8 7.703 -4.564 7.128 1.00 0.00 C ATOM 111 SG CYS A 8 8.405 -3.394 5.920 1.00 0.00 S ATOM 0 H CYS A 8 5.971 -2.493 6.968 1.00 0.00 H new ATOM 0 HA CYS A 8 6.498 -4.670 8.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.516 -5.126 7.588 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.077 -5.283 6.600 1.00 0.00 H new ATOM 0 HG CYS A 8 7.462 -2.626 5.461 1.00 0.00 H new ATOM 116 N GLN A 9 7.517 -1.643 8.841 1.00 0.00 N ATOM 117 CA GLN A 9 8.284 -0.620 9.543 1.00 0.00 C ATOM 118 C GLN A 9 9.763 -0.702 9.179 1.00 0.00 C ATOM 119 O GLN A 9 10.618 -0.856 10.049 1.00 0.00 O ATOM 120 CB GLN A 9 8.110 -0.771 11.056 1.00 0.00 C ATOM 121 CG GLN A 9 6.927 0.004 11.612 1.00 0.00 C ATOM 122 CD GLN A 9 5.748 -0.889 11.945 1.00 0.00 C ATOM 123 OE1 GLN A 9 5.326 -0.975 13.098 1.00 0.00 O ATOM 124 NE2 GLN A 9 5.210 -1.560 10.933 1.00 0.00 N ATOM 0 H GLN A 9 6.805 -1.277 8.209 1.00 0.00 H new ATOM 0 HA GLN A 9 7.907 0.355 9.236 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.987 -1.827 11.296 1.00 0.00 H new ATOM 0 HB3 GLN A 9 9.020 -0.435 11.553 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.238 0.539 12.510 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.616 0.755 10.885 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.592 -1.458 9.993 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.414 -2.177 11.096 1.00 0.00 H new ATOM 133 N GLU A 10 10.055 -0.599 7.886 1.00 0.00 N ATOM 134 CA GLU A 10 11.431 -0.663 7.408 1.00 0.00 C ATOM 135 C GLU A 10 11.843 0.656 6.760 1.00 0.00 C ATOM 136 O GLU A 10 11.007 1.390 6.233 1.00 0.00 O ATOM 137 CB GLU A 10 11.593 -1.807 6.406 1.00 0.00 C ATOM 138 CG GLU A 10 11.871 -3.152 7.058 1.00 0.00 C ATOM 139 CD GLU A 10 13.205 -3.187 7.778 1.00 0.00 C ATOM 140 OE1 GLU A 10 13.542 -4.245 8.350 1.00 0.00 O ATOM 141 OE2 GLU A 10 13.910 -2.157 7.771 1.00 0.00 O ATOM 0 H GLU A 10 9.358 -0.471 7.152 1.00 0.00 H new ATOM 0 HA GLU A 10 12.079 -0.846 8.266 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.687 -1.884 5.806 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.408 -1.568 5.723 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.074 -3.380 7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.853 -3.931 6.296 1.00 0.00 H new ATOM 148 N SER A 11 13.139 0.951 6.804 1.00 0.00 N ATOM 149 CA SER A 11 13.664 2.182 6.226 1.00 0.00 C ATOM 150 C SER A 11 13.306 2.284 4.746 1.00 0.00 C ATOM 151 O SER A 11 13.472 1.327 3.989 1.00 0.00 O ATOM 152 CB SER A 11 15.182 2.247 6.401 1.00 0.00 C ATOM 153 OG SER A 11 15.747 0.948 6.435 1.00 0.00 O ATOM 0 H SER A 11 13.845 0.353 7.234 1.00 0.00 H new ATOM 0 HA SER A 11 13.209 3.022 6.751 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.622 2.817 5.582 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.423 2.776 7.323 1.00 0.00 H new ATOM 0 HG SER A 11 16.718 1.017 6.546 1.00 0.00 H new ATOM 159 N LEU A 12 12.813 3.449 4.342 1.00 0.00 N ATOM 160 CA LEU A 12 12.431 3.678 2.953 1.00 0.00 C ATOM 161 C LEU A 12 13.588 4.279 2.161 1.00 0.00 C ATOM 162 O LEU A 12 13.384 4.905 1.122 1.00 0.00 O ATOM 163 CB LEU A 12 11.215 4.604 2.883 1.00 0.00 C ATOM 164 CG LEU A 12 9.851 3.935 3.065 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.302 3.472 1.724 1.00 0.00 C ATOM 166 CD2 LEU A 12 9.954 2.768 4.034 1.00 0.00 C ATOM 0 H LEU A 12 12.668 4.250 4.957 1.00 0.00 H new ATOM 0 HA LEU A 12 12.173 2.716 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.325 5.374 3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.223 5.110 1.918 1.00 0.00 H new ATOM 0 HG LEU A 12 9.161 4.667 3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.331 2.998 1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.190 4.330 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.991 2.755 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.974 2.305 4.151 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.659 2.033 3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.303 3.128 5.002 1.00 0.00 H new ATOM 178 N GLY A 13 14.805 4.081 2.660 1.00 0.00 N ATOM 179 CA GLY A 13 15.977 4.609 1.985 1.00 0.00 C ATOM 180 C GLY A 13 16.094 4.118 0.556 1.00 0.00 C ATOM 181 O GLY A 13 15.682 3.001 0.241 1.00 0.00 O ATOM 0 H GLY A 13 15.000 3.565 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 13 15.935 5.698 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.871 4.322 2.539 1.00 0.00 H new ATOM 185 N ARG A 14 16.654 4.954 -0.311 1.00 0.00 N ATOM 186 CA ARG A 14 16.820 4.600 -1.715 1.00 0.00 C ATOM 187 C ARG A 14 15.593 3.859 -2.239 1.00 0.00 C ATOM 188 O ARG A 14 15.711 2.918 -3.025 1.00 0.00 O ATOM 189 CB ARG A 14 18.068 3.735 -1.900 1.00 0.00 C ATOM 190 CG ARG A 14 19.369 4.515 -1.807 1.00 0.00 C ATOM 191 CD ARG A 14 20.565 3.651 -2.179 1.00 0.00 C ATOM 192 NE ARG A 14 21.577 3.634 -1.126 1.00 0.00 N ATOM 193 CZ ARG A 14 21.486 2.887 -0.031 1.00 0.00 C ATOM 194 NH1 ARG A 14 20.434 2.101 0.154 1.00 0.00 N ATOM 195 NH2 ARG A 14 22.448 2.926 0.882 1.00 0.00 N ATOM 0 H ARG A 14 17.001 5.881 -0.066 1.00 0.00 H new ATOM 0 HA ARG A 14 16.936 5.522 -2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.070 2.949 -1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.018 3.243 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.324 5.380 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.495 4.895 -0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.229 2.633 -2.376 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.009 4.024 -3.102 1.00 0.00 H new ATOM 0 HE ARG A 14 22.399 4.228 -1.237 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.692 2.069 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.367 1.529 0.996 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.258 3.530 0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.377 2.352 1.722 1.00 0.00 H new ATOM 209 N LEU A 15 14.416 4.289 -1.796 1.00 0.00 N ATOM 210 CA LEU A 15 13.167 3.667 -2.220 1.00 0.00 C ATOM 211 C LEU A 15 12.224 4.698 -2.831 1.00 0.00 C ATOM 212 O LEU A 15 11.280 4.349 -3.541 1.00 0.00 O ATOM 213 CB LEU A 15 12.488 2.980 -1.033 1.00 0.00 C ATOM 214 CG LEU A 15 12.135 1.506 -1.222 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.156 1.049 -0.152 1.00 0.00 C ATOM 216 CD2 LEU A 15 11.559 1.269 -2.611 1.00 0.00 C ATOM 0 H LEU A 15 14.301 5.065 -1.144 1.00 0.00 H new ATOM 0 HA LEU A 15 13.402 2.921 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.142 3.068 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.573 3.525 -0.799 1.00 0.00 H new ATOM 0 HG LEU A 15 13.048 0.919 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.917 -0.004 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.605 1.181 0.832 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.243 1.642 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.313 0.213 -2.728 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.657 1.868 -2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.294 1.556 -3.363 1.00 0.00 H new ATOM 228 N SER A 16 12.488 5.971 -2.555 1.00 0.00 N ATOM 229 CA SER A 16 11.663 7.054 -3.075 1.00 0.00 C ATOM 230 C SER A 16 10.298 7.074 -2.395 1.00 0.00 C ATOM 231 O SER A 16 9.302 6.586 -2.929 1.00 0.00 O ATOM 232 CB SER A 16 11.489 6.908 -4.589 1.00 0.00 C ATOM 233 OG SER A 16 11.863 8.097 -5.263 1.00 0.00 O ATOM 0 H SER A 16 13.268 6.278 -1.973 1.00 0.00 H new ATOM 0 HA SER A 16 12.168 7.996 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.095 6.076 -4.949 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.450 6.668 -4.817 1.00 0.00 H new ATOM 0 HG SER A 16 11.744 7.977 -6.228 1.00 0.00 H new ATOM 239 N PRO A 17 10.250 7.652 -1.185 1.00 0.00 N ATOM 240 CA PRO A 17 9.013 7.751 -0.403 1.00 0.00 C ATOM 241 C PRO A 17 8.015 8.726 -1.018 1.00 0.00 C ATOM 242 O PRO A 17 6.923 8.931 -0.487 1.00 0.00 O ATOM 243 CB PRO A 17 9.493 8.262 0.957 1.00 0.00 C ATOM 244 CG PRO A 17 10.762 8.984 0.663 1.00 0.00 C ATOM 245 CD PRO A 17 11.398 8.255 -0.488 1.00 0.00 C ATOM 0 HA PRO A 17 8.485 6.799 -0.353 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.757 8.924 1.413 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.657 7.440 1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.568 10.025 0.406 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.419 8.988 1.533 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.951 8.934 -1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 17 12.103 7.498 -0.144 1.00 0.00 H new ATOM 253 N LYS A 18 8.396 9.327 -2.141 1.00 0.00 N ATOM 254 CA LYS A 18 7.535 10.279 -2.830 1.00 0.00 C ATOM 255 C LYS A 18 6.435 9.559 -3.603 1.00 0.00 C ATOM 256 O LYS A 18 5.353 10.106 -3.820 1.00 0.00 O ATOM 257 CB LYS A 18 8.359 11.146 -3.785 1.00 0.00 C ATOM 258 CG LYS A 18 7.622 12.380 -4.275 1.00 0.00 C ATOM 259 CD LYS A 18 7.135 13.236 -3.117 1.00 0.00 C ATOM 260 CE LYS A 18 6.884 14.672 -3.552 1.00 0.00 C ATOM 261 NZ LYS A 18 8.155 15.389 -3.855 1.00 0.00 N ATOM 0 H LYS A 18 9.297 9.170 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 18 7.069 10.917 -2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.275 11.456 -3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.655 10.545 -4.645 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.281 12.969 -4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.773 12.078 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.217 12.812 -2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.874 13.221 -2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.244 14.678 -4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.347 15.201 -2.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.993 16.415 -3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.878 15.125 -3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.483 15.127 -4.807 1.00 0.00 H new ATOM 275 N THR A 19 6.715 8.327 -4.013 1.00 0.00 N ATOM 276 CA THR A 19 5.750 7.531 -4.761 1.00 0.00 C ATOM 277 C THR A 19 5.561 6.157 -4.127 1.00 0.00 C ATOM 278 O THR A 19 5.213 5.193 -4.807 1.00 0.00 O ATOM 279 CB THR A 19 6.185 7.351 -6.228 1.00 0.00 C ATOM 280 OG1 THR A 19 6.983 6.169 -6.361 1.00 0.00 O ATOM 281 CG2 THR A 19 6.975 8.559 -6.708 1.00 0.00 C ATOM 0 H THR A 19 7.604 7.858 -3.840 1.00 0.00 H new ATOM 0 HA THR A 19 4.805 8.074 -4.734 1.00 0.00 H new ATOM 0 HB THR A 19 5.289 7.254 -6.841 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.431 5.380 -6.179 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.272 8.410 -7.746 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.355 9.453 -6.632 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.865 8.681 -6.090 1.00 0.00 H new ATOM 289 N ASN A 20 5.793 6.076 -2.821 1.00 0.00 N ATOM 290 CA ASN A 20 5.647 4.820 -2.095 1.00 0.00 C ATOM 291 C ASN A 20 4.519 4.909 -1.072 1.00 0.00 C ATOM 292 O ASN A 20 4.394 4.057 -0.192 1.00 0.00 O ATOM 293 CB ASN A 20 6.958 4.458 -1.394 1.00 0.00 C ATOM 294 CG ASN A 20 8.076 4.165 -2.375 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.881 4.213 -3.590 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.258 3.860 -1.851 1.00 0.00 N ATOM 0 H ASN A 20 6.083 6.865 -2.244 1.00 0.00 H new ATOM 0 HA ASN A 20 5.399 4.040 -2.815 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.257 5.279 -0.742 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.799 3.587 -0.758 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.049 3.654 -2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.375 3.832 -0.838 1.00 0.00 H new ATOM 303 N THR A 21 3.697 5.947 -1.195 1.00 0.00 N ATOM 304 CA THR A 21 2.579 6.149 -0.283 1.00 0.00 C ATOM 305 C THR A 21 1.283 5.603 -0.871 1.00 0.00 C ATOM 306 O THR A 21 0.712 6.187 -1.791 1.00 0.00 O ATOM 307 CB THR A 21 2.389 7.641 0.051 1.00 0.00 C ATOM 308 OG1 THR A 21 3.631 8.209 0.482 1.00 0.00 O ATOM 309 CG2 THR A 21 1.339 7.823 1.137 1.00 0.00 C ATOM 0 H THR A 21 3.785 6.661 -1.918 1.00 0.00 H new ATOM 0 HA THR A 21 2.816 5.606 0.632 1.00 0.00 H new ATOM 0 HB THR A 21 2.050 8.152 -0.850 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.502 9.158 0.691 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.222 8.884 1.356 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.387 7.416 0.795 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.654 7.299 2.039 1.00 0.00 H new ATOM 317 N CYS A 22 0.823 4.478 -0.333 1.00 0.00 N ATOM 318 CA CYS A 22 -0.406 3.852 -0.803 1.00 0.00 C ATOM 319 C CYS A 22 -1.496 4.896 -1.031 1.00 0.00 C ATOM 320 O CYS A 22 -1.739 5.750 -0.180 1.00 0.00 O ATOM 321 CB CYS A 22 -0.888 2.806 0.204 1.00 0.00 C ATOM 322 SG CYS A 22 -2.393 1.916 -0.311 1.00 0.00 S ATOM 0 H CYS A 22 1.284 3.981 0.429 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.194 3.361 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.090 2.082 0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.078 3.297 1.159 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.077 1.575 0.741 1.00 0.00 H new ATOM 327 N ARG A 23 -2.148 4.819 -2.186 1.00 0.00 N ATOM 328 CA ARG A 23 -3.211 5.756 -2.527 1.00 0.00 C ATOM 329 C ARG A 23 -4.538 5.322 -1.911 1.00 0.00 C ATOM 330 O ARG A 23 -5.603 5.784 -2.316 1.00 0.00 O ATOM 331 CB ARG A 23 -3.355 5.867 -4.046 1.00 0.00 C ATOM 332 CG ARG A 23 -2.171 5.302 -4.813 1.00 0.00 C ATOM 333 CD ARG A 23 -1.961 6.030 -6.131 1.00 0.00 C ATOM 334 NE ARG A 23 -0.723 6.803 -6.138 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.165 7.290 -7.241 1.00 0.00 C ATOM 336 NH1 ARG A 23 -0.734 7.083 -8.421 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.963 7.984 -7.166 1.00 0.00 N ATOM 0 H ARG A 23 -1.959 4.117 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.943 6.732 -2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.260 5.345 -4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.484 6.915 -4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.270 5.382 -4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.333 4.241 -5.004 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.941 5.306 -6.946 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.805 6.695 -6.316 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.260 6.979 -5.246 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.601 6.549 -8.482 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.305 7.457 -9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.404 8.145 -6.260 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.390 8.357 -8.014 1.00 0.00 H new ATOM 351 N GLY A 24 -4.464 4.430 -0.928 1.00 0.00 N ATOM 352 CA GLY A 24 -5.665 3.948 -0.271 1.00 0.00 C ATOM 353 C GLY A 24 -5.749 4.384 1.178 1.00 0.00 C ATOM 354 O GLY A 24 -6.785 4.876 1.627 1.00 0.00 O ATOM 0 H GLY A 24 -3.594 4.032 -0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.540 4.313 -0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.691 2.859 -0.322 1.00 0.00 H new ATOM 358 N CYS A 25 -4.657 4.205 1.913 1.00 0.00 N ATOM 359 CA CYS A 25 -4.611 4.581 3.320 1.00 0.00 C ATOM 360 C CYS A 25 -3.763 5.834 3.520 1.00 0.00 C ATOM 361 O CYS A 25 -3.887 6.524 4.531 1.00 0.00 O ATOM 362 CB CYS A 25 -4.048 3.432 4.159 1.00 0.00 C ATOM 363 SG CYS A 25 -2.617 2.593 3.406 1.00 0.00 S ATOM 0 H CYS A 25 -3.791 3.801 1.557 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.629 4.795 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.756 3.818 5.136 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.837 2.700 4.329 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.914 1.348 3.178 1.00 0.00 H new ATOM 368 N ASN A 26 -2.902 6.121 2.550 1.00 0.00 N ATOM 369 CA ASN A 26 -2.032 7.290 2.619 1.00 0.00 C ATOM 370 C ASN A 26 -0.819 7.014 3.502 1.00 0.00 C ATOM 371 O ASN A 26 -0.239 7.932 4.083 1.00 0.00 O ATOM 372 CB ASN A 26 -2.806 8.494 3.159 1.00 0.00 C ATOM 373 CG ASN A 26 -2.497 9.769 2.396 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.538 10.475 2.709 1.00 0.00 O ATOM 375 ND2 ASN A 26 -3.309 10.069 1.390 1.00 0.00 N ATOM 0 H ASN A 26 -2.788 5.560 1.706 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.682 7.512 1.611 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.875 8.290 3.103 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.563 8.636 4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.150 10.914 0.841 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.092 9.455 1.166 1.00 0.00 H new ATOM 382 N HIS A 27 -0.441 5.744 3.599 1.00 0.00 N ATOM 383 CA HIS A 27 0.704 5.347 4.409 1.00 0.00 C ATOM 384 C HIS A 27 1.839 4.828 3.531 1.00 0.00 C ATOM 385 O HIS A 27 1.627 4.473 2.370 1.00 0.00 O ATOM 386 CB HIS A 27 0.294 4.273 5.418 1.00 0.00 C ATOM 387 CG HIS A 27 -0.787 4.714 6.356 1.00 0.00 C ATOM 388 ND1 HIS A 27 -0.745 5.907 7.046 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.947 4.115 6.713 1.00 0.00 C ATOM 390 CE1 HIS A 27 -1.831 6.021 7.789 1.00 0.00 C ATOM 391 NE2 HIS A 27 -2.577 4.947 7.605 1.00 0.00 N ATOM 0 H HIS A 27 -0.911 4.972 3.126 1.00 0.00 H new ATOM 0 HA HIS A 27 1.058 6.226 4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.044 3.389 4.878 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.169 3.978 5.998 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.310 3.160 6.362 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.069 6.852 8.437 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.475 4.765 8.053 1.00 0.00 H new ATOM 399 N LEU A 28 3.043 4.788 4.090 1.00 0.00 N ATOM 400 CA LEU A 28 4.212 4.314 3.357 1.00 0.00 C ATOM 401 C LEU A 28 4.219 2.791 3.267 1.00 0.00 C ATOM 402 O LEU A 28 3.733 2.104 4.166 1.00 0.00 O ATOM 403 CB LEU A 28 5.494 4.802 4.032 1.00 0.00 C ATOM 404 CG LEU A 28 5.887 6.254 3.760 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.166 6.610 4.501 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.051 6.491 2.266 1.00 0.00 C ATOM 0 H LEU A 28 3.236 5.078 5.049 1.00 0.00 H new ATOM 0 HA LEU A 28 4.164 4.719 2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.386 4.672 5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.315 4.159 3.714 1.00 0.00 H new ATOM 0 HG LEU A 28 5.089 6.900 4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.429 7.647 4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.014 6.480 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.973 5.958 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.331 7.530 2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.830 5.835 1.877 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.110 6.278 1.758 1.00 0.00 H new ATOM 418 N VAL A 29 4.774 2.270 2.178 1.00 0.00 N ATOM 419 CA VAL A 29 4.846 0.829 1.973 1.00 0.00 C ATOM 420 C VAL A 29 5.968 0.467 1.005 1.00 0.00 C ATOM 421 O VAL A 29 5.903 0.782 -0.183 1.00 0.00 O ATOM 422 CB VAL A 29 3.516 0.270 1.431 1.00 0.00 C ATOM 423 CG1 VAL A 29 2.964 -0.797 2.364 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.508 1.393 1.236 1.00 0.00 C ATOM 0 H VAL A 29 5.180 2.824 1.424 1.00 0.00 H new ATOM 0 HA VAL A 29 5.050 0.382 2.946 1.00 0.00 H new ATOM 0 HB VAL A 29 3.704 -0.192 0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.025 -1.179 1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.682 -1.613 2.448 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.789 -0.364 3.349 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.574 0.981 0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.323 1.885 2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.904 2.118 0.525 1.00 0.00 H new ATOM 434 N CYS A 30 6.996 -0.196 1.522 1.00 0.00 N ATOM 435 CA CYS A 30 8.133 -0.602 0.705 1.00 0.00 C ATOM 436 C CYS A 30 7.667 -1.305 -0.566 1.00 0.00 C ATOM 437 O CYS A 30 6.469 -1.475 -0.789 1.00 0.00 O ATOM 438 CB CYS A 30 9.058 -1.524 1.503 1.00 0.00 C ATOM 439 SG CYS A 30 8.315 -3.132 1.930 1.00 0.00 S ATOM 0 H CYS A 30 7.065 -0.464 2.504 1.00 0.00 H new ATOM 0 HA CYS A 30 8.683 0.295 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.967 -1.697 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.355 -1.017 2.421 1.00 0.00 H new ATOM 0 HG CYS A 30 8.335 -3.290 3.220 1.00 0.00 H new ATOM 444 N ARG A 31 8.623 -1.712 -1.396 1.00 0.00 N ATOM 445 CA ARG A 31 8.310 -2.396 -2.645 1.00 0.00 C ATOM 446 C ARG A 31 8.082 -3.886 -2.406 1.00 0.00 C ATOM 447 O ARG A 31 8.168 -4.692 -3.332 1.00 0.00 O ATOM 448 CB ARG A 31 9.441 -2.197 -3.656 1.00 0.00 C ATOM 449 CG ARG A 31 10.813 -2.567 -3.116 1.00 0.00 C ATOM 450 CD ARG A 31 11.791 -2.870 -4.240 1.00 0.00 C ATOM 451 NE ARG A 31 12.103 -4.295 -4.324 1.00 0.00 N ATOM 452 CZ ARG A 31 13.039 -4.887 -3.591 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.752 -4.181 -2.724 1.00 0.00 N ATOM 454 NH2 ARG A 31 13.264 -6.188 -3.725 1.00 0.00 N ATOM 0 H ARG A 31 9.620 -1.580 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 31 7.393 -1.966 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.235 -2.797 -4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.454 -1.154 -3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.198 -1.749 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.726 -3.436 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.370 -2.535 -5.188 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.710 -2.306 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 31 11.573 -4.867 -4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.582 -3.181 -2.619 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.470 -4.638 -2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.718 -6.734 -4.391 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.983 -6.642 -3.162 1.00 0.00 H new ATOM 468 N ASP A 32 7.792 -4.242 -1.160 1.00 0.00 N ATOM 469 CA ASP A 32 7.551 -5.634 -0.799 1.00 0.00 C ATOM 470 C ASP A 32 6.221 -5.783 -0.066 1.00 0.00 C ATOM 471 O ASP A 32 5.757 -6.897 0.179 1.00 0.00 O ATOM 472 CB ASP A 32 8.691 -6.162 0.073 1.00 0.00 C ATOM 473 CG ASP A 32 8.719 -7.677 0.134 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.577 -8.316 -0.929 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.883 -8.222 1.245 1.00 0.00 O ATOM 0 H ASP A 32 7.718 -3.586 -0.383 1.00 0.00 H new ATOM 0 HA ASP A 32 7.506 -6.219 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.642 -5.799 -0.318 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.588 -5.762 1.082 1.00 0.00 H new ATOM 480 N CYS A 33 5.614 -4.654 0.282 1.00 0.00 N ATOM 481 CA CYS A 33 4.338 -4.658 0.989 1.00 0.00 C ATOM 482 C CYS A 33 3.226 -4.099 0.107 1.00 0.00 C ATOM 483 O CYS A 33 2.160 -3.724 0.596 1.00 0.00 O ATOM 484 CB CYS A 33 4.443 -3.837 2.277 1.00 0.00 C ATOM 485 SG CYS A 33 5.399 -4.647 3.599 1.00 0.00 S ATOM 0 H CYS A 33 5.985 -3.724 0.086 1.00 0.00 H new ATOM 0 HA CYS A 33 4.094 -5.690 1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.904 -2.876 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.438 -3.628 2.645 1.00 0.00 H new ATOM 0 HG CYS A 33 6.663 -4.389 3.441 1.00 0.00 H new ATOM 490 N ARG A 34 3.481 -4.048 -1.197 1.00 0.00 N ATOM 491 CA ARG A 34 2.503 -3.536 -2.148 1.00 0.00 C ATOM 492 C ARG A 34 2.002 -4.647 -3.065 1.00 0.00 C ATOM 493 O ARG A 34 2.688 -5.649 -3.274 1.00 0.00 O ATOM 494 CB ARG A 34 3.112 -2.406 -2.981 1.00 0.00 C ATOM 495 CG ARG A 34 4.490 -1.976 -2.507 1.00 0.00 C ATOM 496 CD ARG A 34 5.143 -1.017 -3.490 1.00 0.00 C ATOM 497 NE ARG A 34 6.010 -0.051 -2.820 1.00 0.00 N ATOM 498 CZ ARG A 34 7.018 0.572 -3.421 1.00 0.00 C ATOM 499 NH1 ARG A 34 7.284 0.333 -4.697 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.761 1.438 -2.744 1.00 0.00 N ATOM 0 H ARG A 34 4.358 -4.355 -1.618 1.00 0.00 H new ATOM 0 HA ARG A 34 1.656 -3.146 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.178 -2.727 -4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.443 -1.546 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.407 -1.498 -1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.123 -2.854 -2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.725 -1.584 -4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.370 -0.486 -4.046 1.00 0.00 H new ATOM 0 HE ARG A 34 5.832 0.157 -1.837 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.714 -0.331 -5.221 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.059 0.813 -5.155 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.558 1.626 -1.762 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.535 1.916 -3.205 1.00 0.00 H new ATOM 514 N ILE A 35 0.805 -4.463 -3.611 1.00 0.00 N ATOM 515 CA ILE A 35 0.215 -5.450 -4.507 1.00 0.00 C ATOM 516 C ILE A 35 -0.072 -4.846 -5.877 1.00 0.00 C ATOM 517 O ILE A 35 -0.853 -3.901 -5.999 1.00 0.00 O ATOM 518 CB ILE A 35 -1.092 -6.024 -3.929 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.784 -7.052 -2.838 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.930 -6.651 -5.033 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.159 -6.449 -1.599 1.00 0.00 C ATOM 0 H ILE A 35 0.225 -3.640 -3.449 1.00 0.00 H new ATOM 0 HA ILE A 35 0.942 -6.255 -4.612 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.664 -5.209 -3.484 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.707 -7.561 -2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.112 -7.809 -3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.850 -7.052 -4.608 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.174 -5.894 -5.779 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.367 -7.456 -5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.032 -7.235 -0.868 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.780 -5.964 -1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.839 -5.713 -1.170 1.00 0.00 H new ATOM 533 N GLN A 36 0.564 -5.397 -6.906 1.00 0.00 N ATOM 534 CA GLN A 36 0.376 -4.914 -8.268 1.00 0.00 C ATOM 535 C GLN A 36 -1.097 -4.954 -8.662 1.00 0.00 C ATOM 536 O GLN A 36 -1.589 -5.969 -9.154 1.00 0.00 O ATOM 537 CB GLN A 36 1.201 -5.750 -9.248 1.00 0.00 C ATOM 538 CG GLN A 36 2.407 -5.014 -9.810 1.00 0.00 C ATOM 539 CD GLN A 36 2.127 -4.381 -11.159 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.833 -4.634 -12.135 1.00 0.00 O ATOM 541 NE2 GLN A 36 1.091 -3.552 -11.220 1.00 0.00 N ATOM 0 H GLN A 36 1.214 -6.178 -6.822 1.00 0.00 H new ATOM 0 HA GLN A 36 0.716 -3.879 -8.309 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.540 -6.655 -8.744 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.561 -6.065 -10.072 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.716 -4.240 -9.107 1.00 0.00 H new ATOM 0 HG3 GLN A 36 3.241 -5.710 -9.905 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.533 -3.371 -10.386 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.854 -3.096 -12.101 1.00 0.00 H new ATOM 550 N GLU A 37 -1.795 -3.844 -8.442 1.00 0.00 N ATOM 551 CA GLU A 37 -3.211 -3.756 -8.773 1.00 0.00 C ATOM 552 C GLU A 37 -3.413 -3.674 -10.284 1.00 0.00 C ATOM 553 O GLU A 37 -2.558 -3.164 -11.008 1.00 0.00 O ATOM 554 CB GLU A 37 -3.841 -2.535 -8.097 1.00 0.00 C ATOM 555 CG GLU A 37 -3.854 -2.619 -6.580 1.00 0.00 C ATOM 556 CD GLU A 37 -4.989 -3.474 -6.054 1.00 0.00 C ATOM 557 OE1 GLU A 37 -4.896 -4.715 -6.161 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.972 -2.904 -5.535 1.00 0.00 O ATOM 0 H GLU A 37 -1.403 -2.994 -8.036 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.700 -4.659 -8.406 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.295 -1.641 -8.398 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.864 -2.419 -8.455 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.905 -3.029 -6.234 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.938 -1.615 -6.165 1.00 0.00 H new ATOM 565 N SER A 38 -4.550 -4.180 -10.752 1.00 0.00 N ATOM 566 CA SER A 38 -4.862 -4.169 -12.176 1.00 0.00 C ATOM 567 C SER A 38 -5.668 -2.928 -12.546 1.00 0.00 C ATOM 568 O SER A 38 -6.582 -2.989 -13.367 1.00 0.00 O ATOM 569 CB SER A 38 -5.641 -5.429 -12.558 1.00 0.00 C ATOM 570 OG SER A 38 -6.063 -5.378 -13.910 1.00 0.00 O ATOM 0 H SER A 38 -5.270 -4.602 -10.166 1.00 0.00 H new ATOM 0 HA SER A 38 -3.923 -4.149 -12.729 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.016 -6.308 -12.402 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.509 -5.535 -11.907 1.00 0.00 H new ATOM 0 HG SER A 38 -6.598 -4.570 -14.055 1.00 0.00 H new ATOM 576 N ASN A 39 -5.323 -1.801 -11.931 1.00 0.00 N ATOM 577 CA ASN A 39 -6.014 -0.544 -12.194 1.00 0.00 C ATOM 578 C ASN A 39 -5.021 0.557 -12.559 1.00 0.00 C ATOM 579 O ASN A 39 -5.349 1.741 -12.513 1.00 0.00 O ATOM 580 CB ASN A 39 -6.834 -0.123 -10.973 1.00 0.00 C ATOM 581 CG ASN A 39 -7.828 -1.188 -10.550 1.00 0.00 C ATOM 582 OD1 ASN A 39 -9.039 -1.014 -10.690 1.00 0.00 O ATOM 583 ND2 ASN A 39 -7.319 -2.297 -10.028 1.00 0.00 N ATOM 0 H ASN A 39 -4.569 -1.733 -11.247 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.686 -0.697 -13.039 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.161 0.092 -10.143 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.368 0.800 -11.198 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.938 -3.048 -9.724 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.309 -2.398 -9.931 1.00 0.00 H new ATOM 590 N GLY A 40 -3.807 0.155 -12.921 1.00 0.00 N ATOM 591 CA GLY A 40 -2.786 1.119 -13.288 1.00 0.00 C ATOM 592 C GLY A 40 -2.066 1.687 -12.081 1.00 0.00 C ATOM 593 O GLY A 40 -1.452 2.753 -12.160 1.00 0.00 O ATOM 0 H GLY A 40 -3.512 -0.820 -12.967 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.062 0.643 -13.949 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.244 1.933 -13.850 1.00 0.00 H new ATOM 597 N THR A 41 -2.140 0.977 -10.960 1.00 0.00 N ATOM 598 CA THR A 41 -1.492 1.419 -9.732 1.00 0.00 C ATOM 599 C THR A 41 -1.224 0.244 -8.798 1.00 0.00 C ATOM 600 O THR A 41 -1.220 -0.911 -9.224 1.00 0.00 O ATOM 601 CB THR A 41 -2.347 2.464 -8.990 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.563 3.114 -7.983 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.564 1.812 -8.350 1.00 0.00 C ATOM 0 H THR A 41 -2.642 0.093 -10.877 1.00 0.00 H new ATOM 0 HA THR A 41 -0.545 1.874 -10.021 1.00 0.00 H new ATOM 0 HB THR A 41 -2.689 3.202 -9.716 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.049 3.102 -7.132 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.152 2.569 -7.832 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.174 1.344 -9.122 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.238 1.055 -7.637 1.00 0.00 H new ATOM 611 N TRP A 42 -1.003 0.545 -7.523 1.00 0.00 N ATOM 612 CA TRP A 42 -0.735 -0.488 -6.530 1.00 0.00 C ATOM 613 C TRP A 42 -1.422 -0.163 -5.208 1.00 0.00 C ATOM 614 O TRP A 42 -1.770 0.989 -4.945 1.00 0.00 O ATOM 615 CB TRP A 42 0.772 -0.637 -6.311 1.00 0.00 C ATOM 616 CG TRP A 42 1.440 0.637 -5.890 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.983 1.588 -6.708 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.637 1.098 -4.549 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.505 2.612 -5.955 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.306 2.335 -4.628 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.314 0.587 -3.290 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.655 3.066 -3.495 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.661 1.313 -2.167 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.325 2.542 -2.275 1.00 0.00 C ATOM 0 H TRP A 42 -1.004 1.496 -7.153 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.135 -1.430 -6.906 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.948 -1.399 -5.552 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.232 -0.993 -7.233 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.999 1.541 -7.787 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.966 3.444 -6.324 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.802 -0.359 -3.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.168 4.013 -3.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.416 0.926 -1.189 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.581 3.086 -1.378 1.00 0.00 H new ATOM 635 N ARG A 43 -1.614 -1.184 -4.379 1.00 0.00 N ATOM 636 CA ARG A 43 -2.261 -1.007 -3.085 1.00 0.00 C ATOM 637 C ARG A 43 -1.664 -1.949 -2.044 1.00 0.00 C ATOM 638 O ARG A 43 -1.544 -3.152 -2.278 1.00 0.00 O ATOM 639 CB ARG A 43 -3.766 -1.249 -3.205 1.00 0.00 C ATOM 640 CG ARG A 43 -4.541 -0.041 -3.704 1.00 0.00 C ATOM 641 CD ARG A 43 -5.527 0.458 -2.660 1.00 0.00 C ATOM 642 NE ARG A 43 -6.699 -0.407 -2.554 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.869 -0.005 -2.070 1.00 0.00 C ATOM 644 NH1 ARG A 43 -8.021 1.243 -1.649 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.889 -0.852 -2.007 1.00 0.00 N ATOM 0 H ARG A 43 -1.330 -2.143 -4.581 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.090 0.019 -2.760 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.938 -2.085 -3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.157 -1.543 -2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.846 0.758 -3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.077 -0.303 -4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.031 0.516 -1.691 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.845 1.469 -2.916 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.614 -1.373 -2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.239 1.896 -1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.920 1.550 -1.278 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.775 -1.813 -2.330 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.787 -0.542 -1.635 1.00 0.00 H new ATOM 659 N CYS A 44 -1.291 -1.395 -0.895 1.00 0.00 N ATOM 660 CA CYS A 44 -0.706 -2.184 0.181 1.00 0.00 C ATOM 661 C CYS A 44 -1.454 -3.503 0.356 1.00 0.00 C ATOM 662 O CYS A 44 -2.587 -3.653 -0.098 1.00 0.00 O ATOM 663 CB CYS A 44 -0.728 -1.395 1.491 1.00 0.00 C ATOM 664 SG CYS A 44 -2.393 -1.151 2.186 1.00 0.00 S ATOM 0 H CYS A 44 -1.384 -0.401 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 44 0.328 -2.405 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.112 -1.914 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.270 -0.420 1.323 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.090 -0.396 1.389 1.00 0.00 H new ATOM 669 N LYS A 45 -0.811 -4.457 1.021 1.00 0.00 N ATOM 670 CA LYS A 45 -1.414 -5.763 1.260 1.00 0.00 C ATOM 671 C LYS A 45 -2.619 -5.645 2.187 1.00 0.00 C ATOM 672 O LYS A 45 -3.330 -6.622 2.426 1.00 0.00 O ATOM 673 CB LYS A 45 -0.384 -6.720 1.864 1.00 0.00 C ATOM 674 CG LYS A 45 1.049 -6.395 1.480 1.00 0.00 C ATOM 675 CD LYS A 45 1.971 -7.579 1.712 1.00 0.00 C ATOM 676 CE LYS A 45 1.954 -8.539 0.532 1.00 0.00 C ATOM 677 NZ LYS A 45 1.517 -9.905 0.935 1.00 0.00 N ATOM 0 H LYS A 45 0.128 -4.350 1.404 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.752 -6.160 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.474 -6.698 2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.615 -7.737 1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.088 -6.103 0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.398 -5.542 2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.988 -7.223 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.667 -8.107 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.285 -8.156 -0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.950 -8.591 0.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.519 -10.529 0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.170 -10.281 1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.557 -9.859 1.332 1.00 0.00 H new ATOM 691 N VAL A 46 -2.846 -4.442 2.706 1.00 0.00 N ATOM 692 CA VAL A 46 -3.967 -4.195 3.604 1.00 0.00 C ATOM 693 C VAL A 46 -5.138 -3.563 2.860 1.00 0.00 C ATOM 694 O VAL A 46 -6.275 -3.589 3.333 1.00 0.00 O ATOM 695 CB VAL A 46 -3.559 -3.278 4.772 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.641 -3.261 5.841 1.00 0.00 C ATOM 697 CG2 VAL A 46 -2.226 -3.720 5.356 1.00 0.00 C ATOM 0 H VAL A 46 -2.267 -3.623 2.519 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.273 -5.162 4.002 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.443 -2.263 4.391 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.335 -2.608 6.658 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.572 -2.892 5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.793 -4.271 6.221 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.953 -3.061 6.180 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.311 -4.743 5.722 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.457 -3.673 4.585 1.00 0.00 H new ATOM 707 N CYS A 47 -4.854 -2.995 1.694 1.00 0.00 N ATOM 708 CA CYS A 47 -5.883 -2.356 0.883 1.00 0.00 C ATOM 709 C CYS A 47 -6.268 -3.237 -0.302 1.00 0.00 C ATOM 710 O CYS A 47 -7.432 -3.290 -0.697 1.00 0.00 O ATOM 711 CB CYS A 47 -5.395 -0.994 0.382 1.00 0.00 C ATOM 712 SG CYS A 47 -5.376 0.304 1.660 1.00 0.00 S ATOM 0 H CYS A 47 -3.919 -2.964 1.289 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.764 -2.212 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.389 -1.106 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.034 -0.671 -0.440 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.395 0.087 2.484 1.00 0.00 H new ATOM 717 N ALA A 48 -5.282 -3.928 -0.864 1.00 0.00 N ATOM 718 CA ALA A 48 -5.516 -4.809 -2.001 1.00 0.00 C ATOM 719 C ALA A 48 -6.088 -6.149 -1.549 1.00 0.00 C ATOM 720 O ALA A 48 -6.849 -6.787 -2.275 1.00 0.00 O ATOM 721 CB ALA A 48 -4.228 -5.019 -2.782 1.00 0.00 C ATOM 0 H ALA A 48 -4.312 -3.894 -0.550 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.248 -4.332 -2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.419 -5.679 -3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.863 -4.059 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.478 -5.470 -2.132 1.00 0.00 H new ATOM 727 N LYS A 49 -5.713 -6.569 -0.346 1.00 0.00 N ATOM 728 CA LYS A 49 -6.188 -7.834 0.205 1.00 0.00 C ATOM 729 C LYS A 49 -7.404 -7.616 1.100 1.00 0.00 C ATOM 730 O LYS A 49 -7.280 -7.117 2.218 1.00 0.00 O ATOM 731 CB LYS A 49 -5.074 -8.519 0.999 1.00 0.00 C ATOM 732 CG LYS A 49 -5.133 -10.036 0.946 1.00 0.00 C ATOM 733 CD LYS A 49 -3.767 -10.656 1.189 1.00 0.00 C ATOM 734 CE LYS A 49 -3.638 -11.181 2.610 1.00 0.00 C ATOM 735 NZ LYS A 49 -3.703 -12.668 2.661 1.00 0.00 N ATOM 0 H LYS A 49 -5.082 -6.053 0.267 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.481 -8.476 -0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.109 -8.188 0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.130 -8.198 2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.837 -10.400 1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.509 -10.353 -0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.605 -11.471 0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.991 -9.914 1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.693 -10.844 3.037 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.434 -10.762 3.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.611 -12.986 3.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.615 -12.989 2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.928 -13.069 2.095 1.00 0.00 H new