USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 180:sc=-0.000704 USER MOD Set 1.2: A 52 HIS : +bothHN:sc= -12.2! C(o=-12!,f=-20!) USER MOD Set 2.1: A 44 SER OG : rot 6:sc= 1.41 USER MOD Set 2.2: A 47 THR OG1 : rot -15:sc= 0.956 USER MOD Set 3.1: A 17 THR OG1 : rot 162:sc= 0.513 USER MOD Set 3.2: A 33 ASN : amide:sc= -0.265 K(o=0.41,f=-5!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.162 K(o=0.41,f=-0.14) USER MOD Set 4.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 5.1: A 26 SER OG : rot -112:sc= 0.747 USER MOD Set 5.2: A 49 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 82:sc= -1.91! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.714 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.24 F(o=-3.9!,f=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ -118:sc= -0.488 (180deg=-3.15!) USER MOD Single : A 31 TYR OH : rot -152:sc= 0.167 USER MOD Single : A 34 LYS NZ :NH3+ -132:sc=-0.00723 (180deg=-0.794) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.0075) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.098 5.146 -2.074 1.00 0.00 N ATOM 70 CA VAL A 6 5.386 3.766 -2.559 1.00 0.00 C ATOM 71 C VAL A 6 4.950 3.647 -4.019 1.00 0.00 C ATOM 72 O VAL A 6 3.783 3.755 -4.340 1.00 0.00 O ATOM 73 CB VAL A 6 4.617 2.743 -1.716 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.442 1.461 -1.593 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.356 3.313 -0.317 1.00 0.00 C ATOM 0 HA VAL A 6 6.455 3.569 -2.472 1.00 0.00 H new ATOM 0 HB VAL A 6 3.665 2.523 -2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.896 0.733 -0.993 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.625 1.050 -2.586 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.394 1.686 -1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.809 2.581 0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.306 3.537 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.767 4.226 -0.400 1.00 0.00 H new ATOM 85 N ASP A 7 5.877 3.428 -4.911 1.00 0.00 N ATOM 86 CA ASP A 7 5.512 3.305 -6.349 1.00 0.00 C ATOM 87 C ASP A 7 4.845 1.951 -6.595 1.00 0.00 C ATOM 88 O ASP A 7 5.497 0.927 -6.634 1.00 0.00 O ATOM 89 CB ASP A 7 6.775 3.411 -7.208 1.00 0.00 C ATOM 90 CG ASP A 7 6.428 3.108 -8.667 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.312 3.400 -9.064 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.284 2.587 -9.362 1.00 0.00 O ATOM 0 H ASP A 7 6.871 3.329 -4.705 1.00 0.00 H new ATOM 0 HA ASP A 7 4.821 4.105 -6.615 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.201 4.411 -7.125 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.531 2.712 -6.850 1.00 0.00 H new ATOM 97 N CYS A 8 3.550 1.936 -6.762 1.00 0.00 N ATOM 98 CA CYS A 8 2.853 0.643 -7.008 1.00 0.00 C ATOM 99 C CYS A 8 2.494 0.532 -8.493 1.00 0.00 C ATOM 100 O CYS A 8 1.356 0.293 -8.849 1.00 0.00 O ATOM 101 CB CYS A 8 1.572 0.579 -6.169 1.00 0.00 C ATOM 102 SG CYS A 8 1.970 0.843 -4.422 1.00 0.00 S ATOM 0 H CYS A 8 2.948 2.759 -6.739 1.00 0.00 H new ATOM 0 HA CYS A 8 3.510 -0.180 -6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.865 1.336 -6.509 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.089 -0.389 -6.299 1.00 0.00 H new ATOM 107 N SER A 9 3.451 0.710 -9.363 1.00 0.00 N ATOM 108 CA SER A 9 3.159 0.623 -10.824 1.00 0.00 C ATOM 109 C SER A 9 3.141 -0.842 -11.264 1.00 0.00 C ATOM 110 O SER A 9 2.557 -1.192 -12.272 1.00 0.00 O ATOM 111 CB SER A 9 4.234 1.382 -11.603 1.00 0.00 C ATOM 112 OG SER A 9 3.722 2.651 -11.993 1.00 0.00 O ATOM 0 H SER A 9 4.422 0.912 -9.126 1.00 0.00 H new ATOM 0 HA SER A 9 2.184 1.066 -11.024 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.124 1.510 -10.987 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.534 0.812 -12.482 1.00 0.00 H new ATOM 0 HG SER A 9 4.409 3.142 -12.491 1.00 0.00 H new ATOM 118 N GLU A 10 3.768 -1.702 -10.514 1.00 0.00 N ATOM 119 CA GLU A 10 3.783 -3.147 -10.883 1.00 0.00 C ATOM 120 C GLU A 10 2.513 -3.818 -10.349 1.00 0.00 C ATOM 121 O GLU A 10 2.233 -4.965 -10.638 1.00 0.00 O ATOM 122 CB GLU A 10 5.010 -3.819 -10.265 1.00 0.00 C ATOM 123 CG GLU A 10 4.866 -3.839 -8.742 1.00 0.00 C ATOM 124 CD GLU A 10 5.914 -2.916 -8.119 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.758 -1.712 -8.237 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.855 -3.428 -7.535 1.00 0.00 O ATOM 0 H GLU A 10 4.273 -1.468 -9.659 1.00 0.00 H new ATOM 0 HA GLU A 10 3.823 -3.246 -11.968 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.111 -4.836 -10.645 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.914 -3.281 -10.549 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.865 -3.516 -8.456 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.992 -4.855 -8.367 1.00 0.00 H new ATOM 133 N TYR A 11 1.748 -3.106 -9.571 1.00 0.00 N ATOM 134 CA TYR A 11 0.503 -3.668 -9.002 1.00 0.00 C ATOM 135 C TYR A 11 -0.597 -3.615 -10.072 1.00 0.00 C ATOM 136 O TYR A 11 -0.450 -2.944 -11.072 1.00 0.00 O ATOM 137 CB TYR A 11 0.151 -2.825 -7.771 1.00 0.00 C ATOM 138 CG TYR A 11 1.125 -3.186 -6.675 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.845 -4.235 -5.789 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.326 -2.479 -6.561 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.770 -4.573 -4.789 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.248 -2.813 -5.562 1.00 0.00 C ATOM 143 CZ TYR A 11 2.969 -3.860 -4.676 1.00 0.00 C ATOM 144 OH TYR A 11 3.879 -4.190 -3.693 1.00 0.00 O ATOM 0 H TYR A 11 1.941 -2.141 -9.303 1.00 0.00 H new ATOM 0 HA TYR A 11 0.616 -4.710 -8.701 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.214 -1.762 -8.004 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.873 -3.021 -7.453 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.082 -4.783 -5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.543 -1.673 -7.246 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.557 -5.383 -4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.174 -2.263 -5.475 1.00 0.00 H new ATOM 0 HH TYR A 11 4.420 -4.951 -3.990 1.00 0.00 H new ATOM 154 N PRO A 12 -1.647 -4.359 -9.847 1.00 0.00 N ATOM 155 CA PRO A 12 -1.817 -5.168 -8.633 1.00 0.00 C ATOM 156 C PRO A 12 -1.077 -6.501 -8.752 1.00 0.00 C ATOM 157 O PRO A 12 -1.009 -7.100 -9.808 1.00 0.00 O ATOM 158 CB PRO A 12 -3.336 -5.365 -8.551 1.00 0.00 C ATOM 159 CG PRO A 12 -3.889 -5.145 -9.983 1.00 0.00 C ATOM 160 CD PRO A 12 -2.761 -4.483 -10.801 1.00 0.00 C ATOM 0 HA PRO A 12 -1.407 -4.696 -7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.578 -6.365 -8.192 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.781 -4.658 -7.851 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.187 -6.093 -10.432 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.775 -4.510 -9.962 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.483 -5.092 -11.661 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.066 -3.510 -11.185 1.00 0.00 H new ATOM 168 N LYS A 13 -0.508 -6.956 -7.669 1.00 0.00 N ATOM 169 CA LYS A 13 0.250 -8.237 -7.693 1.00 0.00 C ATOM 170 C LYS A 13 -0.639 -9.383 -7.194 1.00 0.00 C ATOM 171 O LYS A 13 -1.399 -9.211 -6.262 1.00 0.00 O ATOM 172 CB LYS A 13 1.464 -8.107 -6.773 1.00 0.00 C ATOM 173 CG LYS A 13 2.743 -8.047 -7.609 1.00 0.00 C ATOM 174 CD LYS A 13 3.917 -8.564 -6.776 1.00 0.00 C ATOM 175 CE LYS A 13 5.123 -8.799 -7.687 1.00 0.00 C ATOM 176 NZ LYS A 13 6.343 -8.221 -7.058 1.00 0.00 N ATOM 0 H LYS A 13 -0.537 -6.490 -6.762 1.00 0.00 H new ATOM 0 HA LYS A 13 0.569 -8.452 -8.713 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.375 -7.208 -6.163 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.505 -8.954 -6.088 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.630 -8.648 -8.511 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.933 -7.023 -7.930 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.170 -7.844 -5.998 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.640 -9.491 -6.274 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.260 -9.867 -7.858 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.951 -8.340 -8.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.162 -8.381 -7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.210 -7.199 -6.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.510 -8.678 -6.139 1.00 0.00 H new ATOM 190 N PRO A 14 -0.508 -10.525 -7.827 1.00 0.00 N ATOM 191 CA PRO A 14 -1.281 -11.732 -7.467 1.00 0.00 C ATOM 192 C PRO A 14 -0.651 -12.431 -6.260 1.00 0.00 C ATOM 193 O PRO A 14 -0.948 -13.569 -5.960 1.00 0.00 O ATOM 194 CB PRO A 14 -1.175 -12.607 -8.715 1.00 0.00 C ATOM 195 CG PRO A 14 0.088 -12.136 -9.473 1.00 0.00 C ATOM 196 CD PRO A 14 0.405 -10.717 -8.975 1.00 0.00 C ATOM 0 HA PRO A 14 -2.312 -11.514 -7.188 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.096 -13.660 -8.445 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.063 -12.504 -9.338 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.925 -12.808 -9.283 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.084 -12.138 -10.549 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.449 -10.624 -8.674 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.230 -9.973 -9.752 1.00 0.00 H new ATOM 204 N ALA A 15 0.217 -11.750 -5.570 1.00 0.00 N ATOM 205 CA ALA A 15 0.878 -12.353 -4.378 1.00 0.00 C ATOM 206 C ALA A 15 1.546 -11.244 -3.564 1.00 0.00 C ATOM 207 O ALA A 15 2.453 -10.581 -4.026 1.00 0.00 O ATOM 208 CB ALA A 15 1.934 -13.361 -4.832 1.00 0.00 C ATOM 0 H ALA A 15 0.501 -10.793 -5.781 1.00 0.00 H new ATOM 0 HA ALA A 15 0.135 -12.864 -3.765 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.416 -13.801 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.458 -14.147 -5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.681 -12.855 -5.443 1.00 0.00 H new ATOM 214 N CYS A 16 1.098 -11.033 -2.359 1.00 0.00 N ATOM 215 CA CYS A 16 1.697 -9.960 -1.515 1.00 0.00 C ATOM 216 C CYS A 16 2.975 -10.474 -0.849 1.00 0.00 C ATOM 217 O CYS A 16 3.076 -11.629 -0.490 1.00 0.00 O ATOM 218 CB CYS A 16 0.693 -9.548 -0.437 1.00 0.00 C ATOM 219 SG CYS A 16 -0.742 -8.779 -1.222 1.00 0.00 S ATOM 0 H CYS A 16 0.341 -11.558 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 16 1.940 -9.102 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.383 -10.419 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.157 -8.852 0.262 1.00 0.00 H new ATOM 224 N THR A 17 3.950 -9.620 -0.674 1.00 0.00 N ATOM 225 CA THR A 17 5.213 -10.064 -0.019 1.00 0.00 C ATOM 226 C THR A 17 4.862 -10.742 1.305 1.00 0.00 C ATOM 227 O THR A 17 3.704 -10.915 1.631 1.00 0.00 O ATOM 228 CB THR A 17 6.110 -8.851 0.245 1.00 0.00 C ATOM 229 OG1 THR A 17 5.302 -7.703 0.461 1.00 0.00 O ATOM 230 CG2 THR A 17 7.020 -8.616 -0.961 1.00 0.00 C ATOM 0 H THR A 17 3.926 -8.640 -0.955 1.00 0.00 H new ATOM 0 HA THR A 17 5.744 -10.762 -0.666 1.00 0.00 H new ATOM 0 HB THR A 17 6.721 -9.037 1.128 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.830 -7.012 0.913 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.658 -7.753 -0.773 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.641 -9.497 -1.126 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.411 -8.431 -1.846 1.00 0.00 H new ATOM 238 N LEU A 18 5.838 -11.133 2.075 1.00 0.00 N ATOM 239 CA LEU A 18 5.519 -11.801 3.365 1.00 0.00 C ATOM 240 C LEU A 18 5.988 -10.939 4.538 1.00 0.00 C ATOM 241 O LEU A 18 5.525 -11.094 5.650 1.00 0.00 O ATOM 242 CB LEU A 18 6.202 -13.169 3.424 1.00 0.00 C ATOM 243 CG LEU A 18 7.678 -13.024 3.055 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.519 -13.932 3.954 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.878 -13.430 1.594 1.00 0.00 C ATOM 0 H LEU A 18 6.831 -11.021 1.870 1.00 0.00 H new ATOM 0 HA LEU A 18 4.439 -11.934 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.107 -13.591 4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.712 -13.861 2.739 1.00 0.00 H new ATOM 0 HG LEU A 18 7.988 -11.988 3.192 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.572 -13.829 3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.375 -13.646 4.996 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.210 -14.968 3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.930 -13.327 1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.569 -14.467 1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.277 -12.786 0.952 1.00 0.00 H new ATOM 257 N GLU A 19 6.887 -10.018 4.310 1.00 0.00 N ATOM 258 CA GLU A 19 7.342 -9.158 5.424 1.00 0.00 C ATOM 259 C GLU A 19 6.123 -8.454 5.996 1.00 0.00 C ATOM 260 O GLU A 19 4.997 -8.787 5.682 1.00 0.00 O ATOM 261 CB GLU A 19 8.350 -8.126 4.907 1.00 0.00 C ATOM 262 CG GLU A 19 7.667 -7.182 3.916 1.00 0.00 C ATOM 263 CD GLU A 19 8.018 -7.600 2.486 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.575 -8.674 2.325 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.728 -6.839 1.579 1.00 0.00 O ATOM 0 H GLU A 19 7.319 -9.830 3.405 1.00 0.00 H new ATOM 0 HA GLU A 19 7.829 -9.757 6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.761 -7.557 5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.186 -8.632 4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.587 -7.208 4.059 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.988 -6.156 4.095 1.00 0.00 H new ATOM 272 N TYR A 20 6.328 -7.488 6.827 1.00 0.00 N ATOM 273 CA TYR A 20 5.158 -6.773 7.407 1.00 0.00 C ATOM 274 C TYR A 20 5.415 -5.274 7.471 1.00 0.00 C ATOM 275 O TYR A 20 6.394 -4.807 8.020 1.00 0.00 O ATOM 276 CB TYR A 20 4.851 -7.291 8.807 1.00 0.00 C ATOM 277 CG TYR A 20 3.590 -6.632 9.316 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.493 -6.464 8.460 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.516 -6.187 10.641 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.323 -5.853 8.928 1.00 0.00 C ATOM 281 CE2 TYR A 20 2.345 -5.576 11.111 1.00 0.00 C ATOM 282 CZ TYR A 20 1.250 -5.408 10.255 1.00 0.00 C ATOM 283 OH TYR A 20 0.097 -4.806 10.718 1.00 0.00 O ATOM 0 H TYR A 20 7.243 -7.158 7.133 1.00 0.00 H new ATOM 0 HA TYR A 20 4.302 -6.960 6.758 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.727 -8.374 8.788 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.683 -7.077 9.477 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.550 -6.806 7.437 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.361 -6.314 11.301 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.478 -5.725 8.267 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.288 -5.235 12.134 1.00 0.00 H new ATOM 0 HH TYR A 20 0.213 -4.558 11.659 1.00 0.00 H new ATOM 293 N ARG A 21 4.511 -4.530 6.920 1.00 0.00 N ATOM 294 CA ARG A 21 4.619 -3.047 6.924 1.00 0.00 C ATOM 295 C ARG A 21 3.229 -2.485 6.633 1.00 0.00 C ATOM 296 O ARG A 21 2.928 -2.132 5.512 1.00 0.00 O ATOM 297 CB ARG A 21 5.604 -2.597 5.845 1.00 0.00 C ATOM 298 CG ARG A 21 7.034 -2.820 6.340 1.00 0.00 C ATOM 299 CD ARG A 21 7.995 -1.941 5.539 1.00 0.00 C ATOM 300 NE ARG A 21 8.805 -2.797 4.629 1.00 0.00 N ATOM 301 CZ ARG A 21 9.751 -2.266 3.905 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.442 -1.263 4.370 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.007 -2.738 2.715 1.00 0.00 N ATOM 0 H ARG A 21 3.679 -4.892 6.454 1.00 0.00 H new ATOM 0 HA ARG A 21 4.982 -2.688 7.887 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.434 -3.157 4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.448 -1.544 5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.104 -2.580 7.401 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.308 -3.869 6.231 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.436 -1.204 4.962 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.648 -1.388 6.214 1.00 0.00 H new ATOM 0 HE ARG A 21 8.620 -3.798 4.572 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.243 -0.894 5.300 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.182 -0.847 3.804 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.467 -3.523 2.351 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.747 -2.322 2.150 1.00 0.00 H new ATOM 317 N PRO A 22 2.414 -2.433 7.651 1.00 0.00 N ATOM 318 CA PRO A 22 1.030 -1.958 7.522 1.00 0.00 C ATOM 319 C PRO A 22 0.973 -0.505 7.113 1.00 0.00 C ATOM 320 O PRO A 22 1.249 0.372 7.890 1.00 0.00 O ATOM 321 CB PRO A 22 0.429 -2.165 8.910 1.00 0.00 C ATOM 322 CG PRO A 22 1.623 -2.284 9.882 1.00 0.00 C ATOM 323 CD PRO A 22 2.807 -2.782 9.031 1.00 0.00 C ATOM 0 HA PRO A 22 0.484 -2.495 6.746 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.215 -1.329 9.184 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.187 -3.064 8.938 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.850 -1.323 10.343 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.402 -2.981 10.690 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.739 -2.295 9.318 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.959 -3.855 9.145 1.00 0.00 H new ATOM 331 N LEU A 23 0.607 -0.235 5.900 1.00 0.00 N ATOM 332 CA LEU A 23 0.529 1.170 5.474 1.00 0.00 C ATOM 333 C LEU A 23 -0.928 1.598 5.515 1.00 0.00 C ATOM 334 O LEU A 23 -1.788 0.967 4.931 1.00 0.00 O ATOM 335 CB LEU A 23 1.083 1.286 4.063 1.00 0.00 C ATOM 336 CG LEU A 23 2.356 0.447 3.975 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.314 -0.418 2.728 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.566 1.367 3.914 1.00 0.00 C ATOM 0 H LEU A 23 0.360 -0.926 5.191 1.00 0.00 H new ATOM 0 HA LEU A 23 1.112 1.814 6.132 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.348 0.938 3.337 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.298 2.328 3.824 1.00 0.00 H new ATOM 0 HG LEU A 23 2.428 -0.193 4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.224 -1.015 2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.448 -1.079 2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.239 0.218 1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.475 0.769 3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.492 2.008 3.035 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.599 1.984 4.812 1.00 0.00 H new ATOM 350 N CYS A 24 -1.219 2.660 6.202 1.00 0.00 N ATOM 351 CA CYS A 24 -2.630 3.115 6.268 1.00 0.00 C ATOM 352 C CYS A 24 -2.927 3.823 4.953 1.00 0.00 C ATOM 353 O CYS A 24 -2.035 4.065 4.171 1.00 0.00 O ATOM 354 CB CYS A 24 -2.825 4.061 7.462 1.00 0.00 C ATOM 355 SG CYS A 24 -4.577 4.501 7.611 1.00 0.00 S ATOM 0 H CYS A 24 -0.548 3.230 6.717 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.311 2.276 6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.481 3.582 8.378 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.224 4.960 7.328 1.00 0.00 H new ATOM 360 N GLY A 25 -4.161 4.109 4.665 1.00 0.00 N ATOM 361 CA GLY A 25 -4.473 4.751 3.362 1.00 0.00 C ATOM 362 C GLY A 25 -5.630 5.722 3.495 1.00 0.00 C ATOM 363 O GLY A 25 -6.383 5.692 4.445 1.00 0.00 O ATOM 0 H GLY A 25 -4.963 3.928 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.593 5.277 2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.719 3.986 2.626 1.00 0.00 H new ATOM 367 N SER A 26 -5.755 6.610 2.549 1.00 0.00 N ATOM 368 CA SER A 26 -6.846 7.612 2.612 1.00 0.00 C ATOM 369 C SER A 26 -8.199 6.892 2.640 1.00 0.00 C ATOM 370 O SER A 26 -9.131 7.331 3.285 1.00 0.00 O ATOM 371 CB SER A 26 -6.773 8.530 1.388 1.00 0.00 C ATOM 372 OG SER A 26 -5.504 8.386 0.770 1.00 0.00 O ATOM 0 H SER A 26 -5.145 6.682 1.734 1.00 0.00 H new ATOM 0 HA SER A 26 -6.737 8.212 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.565 8.278 0.682 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.930 9.567 1.686 1.00 0.00 H new ATOM 0 HG SER A 26 -4.993 9.215 0.876 1.00 0.00 H new ATOM 378 N ASP A 27 -8.317 5.787 1.948 1.00 0.00 N ATOM 379 CA ASP A 27 -9.614 5.048 1.947 1.00 0.00 C ATOM 380 C ASP A 27 -10.139 4.961 3.379 1.00 0.00 C ATOM 381 O ASP A 27 -11.328 4.872 3.603 1.00 0.00 O ATOM 382 CB ASP A 27 -9.413 3.632 1.394 1.00 0.00 C ATOM 383 CG ASP A 27 -7.984 3.163 1.677 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.564 3.258 2.818 1.00 0.00 O ATOM 385 OD2 ASP A 27 -7.334 2.716 0.747 1.00 0.00 O ATOM 0 H ASP A 27 -7.576 5.367 1.387 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.329 5.577 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.127 2.948 1.852 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.604 3.620 0.321 1.00 0.00 H new ATOM 390 N ASN A 28 -9.238 4.987 4.333 1.00 0.00 N ATOM 391 CA ASN A 28 -9.605 4.916 5.788 1.00 0.00 C ATOM 392 C ASN A 28 -9.375 3.499 6.316 1.00 0.00 C ATOM 393 O ASN A 28 -9.910 3.116 7.338 1.00 0.00 O ATOM 394 CB ASN A 28 -11.070 5.309 6.008 1.00 0.00 C ATOM 395 CG ASN A 28 -11.350 5.482 7.506 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.387 5.314 8.374 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -12.464 5.772 7.893 1.00 0.00 N flip ATOM 0 H ASN A 28 -8.235 5.056 4.160 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.972 5.619 6.329 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.289 6.237 5.480 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.726 4.544 5.593 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.219 5.904 7.220 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.644 5.883 8.891 1.00 0.00 H new ATOM 404 N LYS A 29 -8.580 2.718 5.638 1.00 0.00 N ATOM 405 CA LYS A 29 -8.318 1.334 6.116 1.00 0.00 C ATOM 406 C LYS A 29 -6.812 1.102 6.214 1.00 0.00 C ATOM 407 O LYS A 29 -6.013 1.939 5.844 1.00 0.00 O ATOM 408 CB LYS A 29 -8.924 0.308 5.149 1.00 0.00 C ATOM 409 CG LYS A 29 -9.331 0.982 3.840 1.00 0.00 C ATOM 410 CD LYS A 29 -10.123 -0.008 2.981 1.00 0.00 C ATOM 411 CE LYS A 29 -11.587 0.430 2.905 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.833 1.122 1.609 1.00 0.00 N ATOM 0 H LYS A 29 -8.102 2.979 4.776 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.777 1.212 7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.201 -0.483 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.793 -0.164 5.608 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.935 1.866 4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.445 1.320 3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.696 -0.058 1.979 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.055 -1.009 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.242 -0.436 2.997 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.822 1.096 3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.123 2.104 1.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.961 1.117 1.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.587 0.628 1.090 1.00 0.00 H new ATOM 426 N THR A 30 -6.427 -0.036 6.711 1.00 0.00 N ATOM 427 CA THR A 30 -4.975 -0.351 6.841 1.00 0.00 C ATOM 428 C THR A 30 -4.588 -1.374 5.770 1.00 0.00 C ATOM 429 O THR A 30 -5.430 -2.049 5.212 1.00 0.00 O ATOM 430 CB THR A 30 -4.706 -0.941 8.231 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.924 0.060 9.217 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.258 -1.442 8.319 1.00 0.00 C ATOM 0 H THR A 30 -7.058 -0.769 7.036 1.00 0.00 H new ATOM 0 HA THR A 30 -4.386 0.557 6.712 1.00 0.00 H new ATOM 0 HB THR A 30 -5.382 -1.779 8.402 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.755 -0.315 10.107 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.077 -1.859 9.310 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.093 -2.212 7.565 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.574 -0.611 8.145 1.00 0.00 H new ATOM 440 N TYR A 31 -3.322 -1.506 5.489 1.00 0.00 N ATOM 441 CA TYR A 31 -2.883 -2.495 4.469 1.00 0.00 C ATOM 442 C TYR A 31 -1.705 -3.287 5.033 1.00 0.00 C ATOM 443 O TYR A 31 -0.597 -2.800 5.096 1.00 0.00 O ATOM 444 CB TYR A 31 -2.485 -1.779 3.169 1.00 0.00 C ATOM 445 CG TYR A 31 -3.725 -1.207 2.524 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.558 -2.031 1.757 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.045 0.147 2.695 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.711 -1.504 1.165 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.199 0.673 2.103 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.031 -0.153 1.336 1.00 0.00 C ATOM 451 OH TYR A 31 -7.169 0.365 0.754 1.00 0.00 O ATOM 0 H TYR A 31 -2.571 -0.970 5.924 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.701 -3.177 4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.770 -0.984 3.381 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.995 -2.476 2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.310 -3.074 1.622 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.401 0.784 3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.354 -2.141 0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.448 1.715 2.237 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.039 1.320 0.574 1.00 0.00 H new ATOM 461 N GLY A 32 -1.971 -4.500 5.466 1.00 0.00 N ATOM 462 CA GLY A 32 -0.920 -5.376 6.078 1.00 0.00 C ATOM 463 C GLY A 32 0.491 -4.944 5.674 1.00 0.00 C ATOM 464 O GLY A 32 1.303 -4.604 6.512 1.00 0.00 O ATOM 0 H GLY A 32 -2.896 -4.928 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.011 -5.347 7.164 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.085 -6.409 5.771 1.00 0.00 H new ATOM 468 N ASN A 33 0.798 -4.951 4.405 1.00 0.00 N ATOM 469 CA ASN A 33 2.167 -4.534 3.987 1.00 0.00 C ATOM 470 C ASN A 33 2.116 -3.765 2.672 1.00 0.00 C ATOM 471 O ASN A 33 1.065 -3.385 2.197 1.00 0.00 O ATOM 472 CB ASN A 33 3.081 -5.754 3.836 1.00 0.00 C ATOM 473 CG ASN A 33 2.511 -6.724 2.804 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.485 -6.467 2.207 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.146 -7.839 2.563 1.00 0.00 N ATOM 0 H ASN A 33 0.170 -5.223 3.649 1.00 0.00 H new ATOM 0 HA ASN A 33 2.571 -3.883 4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.077 -5.434 3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.188 -6.257 4.797 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.781 -8.495 1.873 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.008 -8.054 3.065 1.00 0.00 H new ATOM 482 N LYS A 34 3.257 -3.514 2.102 1.00 0.00 N ATOM 483 CA LYS A 34 3.313 -2.746 0.829 1.00 0.00 C ATOM 484 C LYS A 34 2.329 -3.311 -0.188 1.00 0.00 C ATOM 485 O LYS A 34 1.588 -2.579 -0.799 1.00 0.00 O ATOM 486 CB LYS A 34 4.733 -2.804 0.266 1.00 0.00 C ATOM 487 CG LYS A 34 5.028 -4.219 -0.239 1.00 0.00 C ATOM 488 CD LYS A 34 6.494 -4.310 -0.672 1.00 0.00 C ATOM 489 CE LYS A 34 6.628 -3.846 -2.124 1.00 0.00 C ATOM 490 NZ LYS A 34 7.016 -2.408 -2.151 1.00 0.00 N ATOM 0 H LYS A 34 4.163 -3.810 2.466 1.00 0.00 H new ATOM 0 HA LYS A 34 3.038 -1.711 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.842 -2.087 -0.547 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.452 -2.525 1.036 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.823 -4.947 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.374 -4.462 -1.077 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.115 -3.692 -0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.851 -5.335 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.377 -4.446 -2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.685 -3.989 -2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.404 -1.896 -2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.909 -2.002 -1.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.007 -2.321 -2.455 1.00 0.00 H new ATOM 504 N CYS A 35 2.313 -4.594 -0.393 1.00 0.00 N ATOM 505 CA CYS A 35 1.365 -5.149 -1.387 1.00 0.00 C ATOM 506 C CYS A 35 -0.049 -4.669 -1.064 1.00 0.00 C ATOM 507 O CYS A 35 -0.608 -3.857 -1.766 1.00 0.00 O ATOM 508 CB CYS A 35 1.410 -6.676 -1.355 1.00 0.00 C ATOM 509 SG CYS A 35 0.067 -7.336 -2.374 1.00 0.00 S ATOM 0 H CYS A 35 2.908 -5.275 0.079 1.00 0.00 H new ATOM 0 HA CYS A 35 1.647 -4.807 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.372 -7.031 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.313 -7.033 -0.330 1.00 0.00 H new ATOM 514 N ASN A 36 -0.634 -5.172 -0.013 1.00 0.00 N ATOM 515 CA ASN A 36 -2.023 -4.754 0.349 1.00 0.00 C ATOM 516 C ASN A 36 -2.213 -3.246 0.134 1.00 0.00 C ATOM 517 O ASN A 36 -3.251 -2.807 -0.321 1.00 0.00 O ATOM 518 CB ASN A 36 -2.292 -5.093 1.816 1.00 0.00 C ATOM 519 CG ASN A 36 -2.480 -6.603 1.957 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.592 -7.093 1.967 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.430 -7.365 2.067 1.00 0.00 N ATOM 0 H ASN A 36 -0.211 -5.856 0.614 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.723 -5.289 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.461 -4.758 2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.182 -4.570 2.165 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.540 -8.375 2.162 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.497 -6.952 2.058 1.00 0.00 H new ATOM 528 N PHE A 37 -1.233 -2.447 0.463 1.00 0.00 N ATOM 529 CA PHE A 37 -1.386 -0.971 0.280 1.00 0.00 C ATOM 530 C PHE A 37 -1.594 -0.653 -1.190 1.00 0.00 C ATOM 531 O PHE A 37 -2.514 0.040 -1.594 1.00 0.00 O ATOM 532 CB PHE A 37 -0.126 -0.255 0.786 1.00 0.00 C ATOM 533 CG PHE A 37 -0.233 1.204 0.465 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.307 1.947 0.940 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.734 1.797 -0.336 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.419 3.305 0.607 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.636 3.154 -0.670 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.445 3.908 -0.198 1.00 0.00 C ATOM 0 H PHE A 37 -0.338 -2.748 0.848 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.251 -0.628 0.848 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.018 -0.397 1.861 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.762 -0.680 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.054 1.480 1.564 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.564 1.211 -0.702 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.255 3.884 0.971 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.391 3.616 -1.289 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.528 4.954 -0.455 1.00 0.00 H new ATOM 548 N CYS A 38 -0.729 -1.163 -1.975 1.00 0.00 N ATOM 549 CA CYS A 38 -0.797 -0.940 -3.440 1.00 0.00 C ATOM 550 C CYS A 38 -2.144 -1.428 -3.970 1.00 0.00 C ATOM 551 O CYS A 38 -2.832 -0.711 -4.656 1.00 0.00 O ATOM 552 CB CYS A 38 0.338 -1.699 -4.126 1.00 0.00 C ATOM 553 SG CYS A 38 1.928 -1.007 -3.606 1.00 0.00 S ATOM 0 H CYS A 38 0.051 -1.744 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.694 0.124 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.289 -2.757 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.235 -1.628 -5.209 1.00 0.00 H new ATOM 558 N ASN A 39 -2.538 -2.633 -3.656 1.00 0.00 N ATOM 559 CA ASN A 39 -3.850 -3.130 -4.149 1.00 0.00 C ATOM 560 C ASN A 39 -4.891 -2.029 -3.962 1.00 0.00 C ATOM 561 O ASN A 39 -5.828 -1.916 -4.719 1.00 0.00 O ATOM 562 CB ASN A 39 -4.255 -4.373 -3.358 1.00 0.00 C ATOM 563 CG ASN A 39 -4.212 -5.589 -4.267 1.00 0.00 C ATOM 564 OD1 ASN A 39 -5.228 -6.197 -4.540 1.00 0.00 O ATOM 565 ND2 ASN A 39 -3.077 -5.974 -4.754 1.00 0.00 N ATOM 0 H ASN A 39 -2.009 -3.290 -3.082 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.780 -3.393 -5.205 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.582 -4.514 -2.512 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.258 -4.246 -2.950 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.035 -6.788 -5.367 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.224 -5.464 -4.525 1.00 0.00 H new ATOM 572 N ALA A 40 -4.711 -1.194 -2.977 1.00 0.00 N ATOM 573 CA ALA A 40 -5.672 -0.077 -2.774 1.00 0.00 C ATOM 574 C ALA A 40 -5.472 0.919 -3.911 1.00 0.00 C ATOM 575 O ALA A 40 -6.406 1.334 -4.568 1.00 0.00 O ATOM 576 CB ALA A 40 -5.389 0.610 -1.437 1.00 0.00 C ATOM 0 H ALA A 40 -3.943 -1.237 -2.307 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.696 -0.451 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.095 1.428 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.498 -0.111 -0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.373 1.004 -1.438 1.00 0.00 H new ATOM 582 N VAL A 41 -4.245 1.291 -4.151 1.00 0.00 N ATOM 583 CA VAL A 41 -3.946 2.250 -5.255 1.00 0.00 C ATOM 584 C VAL A 41 -4.465 1.685 -6.585 1.00 0.00 C ATOM 585 O VAL A 41 -5.239 2.308 -7.277 1.00 0.00 O ATOM 586 CB VAL A 41 -2.430 2.443 -5.340 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.097 3.523 -6.373 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.902 2.862 -3.965 1.00 0.00 C ATOM 0 H VAL A 41 -3.431 0.970 -3.627 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.434 3.205 -5.058 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.961 1.508 -5.646 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.016 3.654 -6.427 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.475 3.221 -7.350 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.562 4.464 -6.079 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.822 3.002 -4.017 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.375 3.797 -3.663 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.133 2.086 -3.235 1.00 0.00 H new ATOM 598 N VAL A 42 -4.028 0.515 -6.952 1.00 0.00 N ATOM 599 CA VAL A 42 -4.472 -0.099 -8.237 1.00 0.00 C ATOM 600 C VAL A 42 -5.995 -0.257 -8.262 1.00 0.00 C ATOM 601 O VAL A 42 -6.598 -0.335 -9.313 1.00 0.00 O ATOM 602 CB VAL A 42 -3.813 -1.471 -8.379 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.306 -1.318 -8.209 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.338 -2.421 -7.302 1.00 0.00 C ATOM 0 H VAL A 42 -3.374 -0.051 -6.411 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.180 0.548 -9.064 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.045 -1.879 -9.363 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.828 -2.292 -8.309 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.920 -0.644 -8.974 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.091 -0.908 -7.222 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.862 -3.395 -7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.110 -2.015 -6.316 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.417 -2.531 -7.408 1.00 0.00 H new ATOM 614 N GLU A 43 -6.623 -0.306 -7.122 1.00 0.00 N ATOM 615 CA GLU A 43 -8.105 -0.461 -7.104 1.00 0.00 C ATOM 616 C GLU A 43 -8.758 0.917 -7.083 1.00 0.00 C ATOM 617 O GLU A 43 -9.930 1.063 -7.368 1.00 0.00 O ATOM 618 CB GLU A 43 -8.533 -1.249 -5.862 1.00 0.00 C ATOM 619 CG GLU A 43 -9.693 -2.174 -6.223 1.00 0.00 C ATOM 620 CD GLU A 43 -10.526 -2.462 -4.972 1.00 0.00 C ATOM 621 OE1 GLU A 43 -11.023 -1.515 -4.385 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.653 -3.624 -4.623 1.00 0.00 O ATOM 0 H GLU A 43 -6.178 -0.246 -6.206 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.420 -1.002 -7.996 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.694 -1.831 -5.480 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.833 -0.564 -5.069 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.316 -1.712 -6.989 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.312 -3.106 -6.642 1.00 0.00 H new ATOM 629 N SER A 44 -8.014 1.931 -6.736 1.00 0.00 N ATOM 630 CA SER A 44 -8.610 3.293 -6.689 1.00 0.00 C ATOM 631 C SER A 44 -8.133 4.125 -7.885 1.00 0.00 C ATOM 632 O SER A 44 -8.140 5.337 -7.841 1.00 0.00 O ATOM 633 CB SER A 44 -8.191 3.984 -5.391 1.00 0.00 C ATOM 634 OG SER A 44 -8.472 5.373 -5.488 1.00 0.00 O ATOM 0 H SER A 44 -7.027 1.875 -6.485 1.00 0.00 H new ATOM 0 HA SER A 44 -9.696 3.206 -6.730 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.726 3.551 -4.546 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.128 3.828 -5.209 1.00 0.00 H new ATOM 0 HG SER A 44 -8.954 5.552 -6.322 1.00 0.00 H new ATOM 640 N ASN A 45 -7.716 3.486 -8.949 1.00 0.00 N ATOM 641 CA ASN A 45 -7.232 4.239 -10.139 1.00 0.00 C ATOM 642 C ASN A 45 -5.961 5.016 -9.772 1.00 0.00 C ATOM 643 O ASN A 45 -5.474 5.831 -10.529 1.00 0.00 O ATOM 644 CB ASN A 45 -8.316 5.205 -10.615 1.00 0.00 C ATOM 645 CG ASN A 45 -9.433 4.421 -11.301 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.586 4.530 -10.931 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.139 3.632 -12.295 1.00 0.00 N ATOM 0 H ASN A 45 -7.691 2.471 -9.042 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.004 3.539 -10.943 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.716 5.764 -9.769 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.891 5.933 -11.306 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.876 3.105 -12.763 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.172 3.541 -12.605 1.00 0.00 H new ATOM 654 N GLY A 46 -5.422 4.753 -8.613 1.00 0.00 N ATOM 655 CA GLY A 46 -4.179 5.443 -8.168 1.00 0.00 C ATOM 656 C GLY A 46 -4.511 6.824 -7.610 1.00 0.00 C ATOM 657 O GLY A 46 -3.651 7.669 -7.463 1.00 0.00 O ATOM 0 H GLY A 46 -5.797 4.079 -7.946 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.677 4.847 -7.406 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.488 5.538 -9.006 1.00 0.00 H new ATOM 661 N THR A 47 -5.745 7.048 -7.269 1.00 0.00 N ATOM 662 CA THR A 47 -6.132 8.359 -6.687 1.00 0.00 C ATOM 663 C THR A 47 -5.981 8.272 -5.173 1.00 0.00 C ATOM 664 O THR A 47 -6.061 9.260 -4.470 1.00 0.00 O ATOM 665 CB THR A 47 -7.587 8.672 -7.042 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.439 7.727 -6.410 1.00 0.00 O ATOM 667 CG2 THR A 47 -7.770 8.595 -8.557 1.00 0.00 C ATOM 0 H THR A 47 -6.506 6.377 -7.369 1.00 0.00 H new ATOM 0 HA THR A 47 -5.496 9.150 -7.085 1.00 0.00 H new ATOM 0 HB THR A 47 -7.839 9.675 -6.699 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.908 6.963 -6.102 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.807 8.818 -8.810 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.115 9.320 -9.040 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.520 7.592 -8.903 1.00 0.00 H new ATOM 675 N LEU A 48 -5.750 7.090 -4.664 1.00 0.00 N ATOM 676 CA LEU A 48 -5.581 6.923 -3.219 1.00 0.00 C ATOM 677 C LEU A 48 -4.143 7.296 -2.863 1.00 0.00 C ATOM 678 O LEU A 48 -3.232 7.126 -3.647 1.00 0.00 O ATOM 679 CB LEU A 48 -5.863 5.455 -2.893 1.00 0.00 C ATOM 680 CG LEU A 48 -5.009 4.998 -1.721 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.837 4.084 -0.836 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.778 4.260 -2.251 1.00 0.00 C ATOM 0 H LEU A 48 -5.673 6.231 -5.208 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.259 7.558 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.919 5.325 -2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.655 4.836 -3.766 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.678 5.856 -1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.233 3.750 0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.708 4.626 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.165 3.219 -1.412 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.163 3.931 -1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.095 3.394 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.198 4.929 -2.886 1.00 0.00 H new ATOM 694 N THR A 49 -3.932 7.793 -1.684 1.00 0.00 N ATOM 695 CA THR A 49 -2.559 8.162 -1.278 1.00 0.00 C ATOM 696 C THR A 49 -2.180 7.406 -0.017 1.00 0.00 C ATOM 697 O THR A 49 -3.015 7.058 0.800 1.00 0.00 O ATOM 698 CB THR A 49 -2.491 9.659 -1.012 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.999 9.936 0.287 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.328 10.377 -2.057 1.00 0.00 C ATOM 0 H THR A 49 -4.654 7.960 -0.983 1.00 0.00 H new ATOM 0 HA THR A 49 -1.865 7.904 -2.078 1.00 0.00 H new ATOM 0 HB THR A 49 -1.458 10.002 -1.067 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.953 10.900 0.457 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.289 11.452 -1.879 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.935 10.159 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.361 10.036 -1.993 1.00 0.00 H new ATOM 708 N LEU A 50 -0.921 7.161 0.143 1.00 0.00 N ATOM 709 CA LEU A 50 -0.441 6.443 1.338 1.00 0.00 C ATOM 710 C LEU A 50 -0.709 7.324 2.563 1.00 0.00 C ATOM 711 O LEU A 50 -0.294 8.465 2.617 1.00 0.00 O ATOM 712 CB LEU A 50 1.058 6.217 1.166 1.00 0.00 C ATOM 713 CG LEU A 50 1.708 5.892 2.503 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.391 4.448 2.885 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.214 6.069 2.355 1.00 0.00 C ATOM 0 H LEU A 50 -0.192 7.433 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.946 5.486 1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.230 5.401 0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.519 7.108 0.739 1.00 0.00 H new ATOM 0 HG LEU A 50 1.328 6.553 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.856 4.214 3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.311 4.322 2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.779 3.776 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.702 5.841 3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.586 5.394 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.433 7.099 2.072 1.00 0.00 H new ATOM 727 N SER A 51 -1.411 6.818 3.533 1.00 0.00 N ATOM 728 CA SER A 51 -1.715 7.638 4.739 1.00 0.00 C ATOM 729 C SER A 51 -0.508 7.675 5.644 1.00 0.00 C ATOM 730 O SER A 51 -0.307 8.612 6.384 1.00 0.00 O ATOM 731 CB SER A 51 -2.944 7.047 5.445 1.00 0.00 C ATOM 732 OG SER A 51 -3.484 7.997 6.352 1.00 0.00 O ATOM 0 H SER A 51 -1.789 5.871 3.545 1.00 0.00 H new ATOM 0 HA SER A 51 -1.945 8.666 4.457 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.697 6.766 4.709 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.665 6.139 5.979 1.00 0.00 H new ATOM 0 HG SER A 51 -4.268 7.614 6.798 1.00 0.00 H new ATOM 738 N HIS A 52 0.315 6.684 5.533 1.00 0.00 N ATOM 739 CA HIS A 52 1.568 6.629 6.355 1.00 0.00 C ATOM 740 C HIS A 52 1.968 5.172 6.606 1.00 0.00 C ATOM 741 O HIS A 52 1.242 4.254 6.283 1.00 0.00 O ATOM 742 CB HIS A 52 1.357 7.297 7.719 1.00 0.00 C ATOM 743 CG HIS A 52 0.106 6.756 8.351 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.120 5.615 9.135 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.204 7.172 8.317 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.137 5.379 9.539 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.988 6.299 9.070 1.00 0.00 N ATOM 0 H HIS A 52 0.182 5.893 4.903 1.00 0.00 H new ATOM 0 HA HIS A 52 2.347 7.153 5.802 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.215 7.109 8.365 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.279 8.378 7.599 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.940 5.054 9.365 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.569 8.040 7.789 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.427 4.549 10.166 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.994 6.351 9.229 1.00 0.00 H new ATOM 755 N PHE A 53 3.111 4.959 7.205 1.00 0.00 N ATOM 756 CA PHE A 53 3.553 3.571 7.508 1.00 0.00 C ATOM 757 C PHE A 53 2.923 3.130 8.831 1.00 0.00 C ATOM 758 O PHE A 53 2.585 3.939 9.669 1.00 0.00 O ATOM 759 CB PHE A 53 5.075 3.534 7.630 1.00 0.00 C ATOM 760 CG PHE A 53 5.688 3.788 6.276 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.810 5.098 5.806 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.128 2.716 5.492 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.374 5.340 4.550 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.692 2.957 4.234 1.00 0.00 C ATOM 765 CZ PHE A 53 6.815 4.270 3.762 1.00 0.00 C ATOM 0 H PHE A 53 3.758 5.692 7.497 1.00 0.00 H new ATOM 0 HA PHE A 53 3.242 2.900 6.707 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.413 4.287 8.342 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.398 2.566 8.012 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.469 5.924 6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.033 1.704 5.857 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.470 6.353 4.187 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.032 2.131 3.627 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.250 4.457 2.791 1.00 0.00 H new ATOM 775 N GLY A 54 2.764 1.855 9.024 1.00 0.00 N ATOM 776 CA GLY A 54 2.149 1.363 10.289 1.00 0.00 C ATOM 777 C GLY A 54 0.616 1.369 10.157 1.00 0.00 C ATOM 778 O GLY A 54 0.068 1.802 9.163 1.00 0.00 O ATOM 0 H GLY A 54 3.033 1.128 8.361 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.501 0.355 10.508 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.454 1.995 11.123 1.00 0.00 H new ATOM 782 N LYS A 55 -0.080 0.937 11.170 1.00 0.00 N ATOM 783 CA LYS A 55 -1.538 0.942 11.142 1.00 0.00 C ATOM 784 C LYS A 55 -2.012 2.367 11.456 1.00 0.00 C ATOM 785 O LYS A 55 -1.278 3.174 11.990 1.00 0.00 O ATOM 786 CB LYS A 55 -1.987 -0.050 12.217 1.00 0.00 C ATOM 787 CG LYS A 55 -3.328 0.345 12.773 1.00 0.00 C ATOM 788 CD LYS A 55 -4.099 -0.900 13.215 1.00 0.00 C ATOM 789 CE LYS A 55 -5.593 -0.699 12.954 1.00 0.00 C ATOM 790 NZ LYS A 55 -6.133 -1.881 12.227 1.00 0.00 N ATOM 0 H LYS A 55 0.327 0.574 12.032 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.952 0.653 10.176 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.044 -1.053 11.794 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.250 -0.084 13.019 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.196 1.020 13.619 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.898 0.887 12.019 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.739 -1.774 12.672 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.927 -1.089 14.275 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.123 -0.565 13.897 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.752 0.206 12.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.149 -1.745 12.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.634 -1.989 11.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.994 -2.736 12.803 1.00 0.00 H new ATOM 804 N CYS A 56 -3.226 2.677 11.125 1.00 0.00 N ATOM 805 CA CYS A 56 -3.751 4.044 11.399 1.00 0.00 C ATOM 806 C CYS A 56 -4.065 4.186 12.890 1.00 0.00 C ATOM 807 O CYS A 56 -3.167 4.540 13.635 1.00 0.00 O ATOM 808 CB CYS A 56 -5.024 4.275 10.589 1.00 0.00 C ATOM 809 SG CYS A 56 -4.705 5.540 9.336 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.202 3.938 13.262 1.00 0.00 O ATOM 0 H CYS A 56 -3.885 2.043 10.674 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.000 4.781 11.115 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.341 3.347 10.114 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.835 4.591 11.245 1.00 0.00 H new