USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 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 7 GLN : amide:sc= 0.017 X(o=0.14,f=-0.3) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -80:sc= 1.24 USER MOD Single : A 19 ASN : amide:sc= -0.614 K(o=-0.61,f=-0.042) USER MOD Single : A 23 SER OG : rot 177:sc= 0.134 USER MOD Single : A 24 LYS NZ :NH3+ -171:sc=-5.71e-05 (180deg=-0.108) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0.011 X(o=0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -10.655 -8.456 4.684 1.00 0.00 N ATOM 47 CA LEU A 4 -9.537 -7.579 5.051 1.00 0.00 C ATOM 48 C LEU A 4 -9.686 -6.250 4.304 1.00 0.00 C ATOM 49 O LEU A 4 -9.433 -6.149 3.102 1.00 0.00 O ATOM 50 CB LEU A 4 -8.221 -8.287 4.703 1.00 0.00 C ATOM 51 CG LEU A 4 -6.970 -7.476 5.072 1.00 0.00 C ATOM 52 CD1 LEU A 4 -6.878 -7.235 6.581 1.00 0.00 C ATOM 53 CD2 LEU A 4 -5.723 -8.230 4.610 1.00 0.00 C ATOM 0 HA LEU A 4 -9.535 -7.367 6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.187 -9.247 5.219 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.204 -8.499 3.634 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.039 -6.508 4.575 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.980 -6.658 6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.756 -6.683 6.915 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.832 -8.192 7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.834 -7.656 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.684 -9.203 5.100 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.761 -8.369 3.530 1.00 0.00 H new ATOM 65 N TYR A 5 -10.106 -5.222 5.029 1.00 0.00 N ATOM 66 CA TYR A 5 -10.327 -3.910 4.408 1.00 0.00 C ATOM 67 C TYR A 5 -8.999 -3.176 4.200 1.00 0.00 C ATOM 68 O TYR A 5 -8.001 -3.424 4.879 1.00 0.00 O ATOM 69 CB TYR A 5 -11.251 -3.078 5.313 1.00 0.00 C ATOM 70 CG TYR A 5 -12.684 -3.588 5.332 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.029 -4.651 6.102 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.630 -2.964 4.587 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.308 -5.098 6.111 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.909 -3.411 4.596 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.247 -4.480 5.356 1.00 0.00 C ATOM 76 OH TYR A 5 -16.540 -4.933 5.363 1.00 0.00 O ATOM 0 H TYR A 5 -10.299 -5.262 6.030 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.792 -4.051 3.432 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.856 -3.084 6.329 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.245 -2.042 4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.282 -5.142 6.709 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.363 -2.108 3.985 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -14.579 -5.947 6.721 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.659 -2.915 3.997 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.085 -4.377 4.768 1.00 0.00 H new ATOM 86 N CYS A 6 -8.995 -2.246 3.252 1.00 0.00 N ATOM 87 CA CYS A 6 -7.787 -1.454 2.993 1.00 0.00 C ATOM 88 C CYS A 6 -7.461 -0.517 4.160 1.00 0.00 C ATOM 89 O CYS A 6 -8.335 0.120 4.750 1.00 0.00 O ATOM 90 CB CYS A 6 -8.009 -0.622 1.728 1.00 0.00 C ATOM 91 SG CYS A 6 -7.574 -1.575 0.265 1.00 0.00 S ATOM 0 H CYS A 6 -9.793 -2.021 2.659 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.948 -2.138 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.052 -0.309 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.406 0.285 1.771 1.00 0.00 H new ATOM 96 N GLN A 7 -6.174 -0.416 4.468 1.00 0.00 N ATOM 97 CA GLN A 7 -5.725 0.549 5.478 1.00 0.00 C ATOM 98 C GLN A 7 -4.308 0.998 5.103 1.00 0.00 C ATOM 99 O GLN A 7 -3.313 0.540 5.668 1.00 0.00 O ATOM 100 CB GLN A 7 -5.785 -0.109 6.865 1.00 0.00 C ATOM 101 CG GLN A 7 -5.444 0.857 8.006 1.00 0.00 C ATOM 102 CD GLN A 7 -6.478 1.967 8.164 1.00 0.00 C ATOM 103 OE1 GLN A 7 -6.391 3.027 7.546 1.00 0.00 O ATOM 104 NE2 GLN A 7 -7.472 1.742 9.002 1.00 0.00 N ATOM 0 H GLN A 7 -5.432 -0.975 4.046 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.368 1.429 5.511 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.785 -0.513 7.026 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.093 -0.951 6.891 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.370 0.299 8.939 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.466 1.301 7.821 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.525 0.856 9.504 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.188 2.454 9.148 1.00 0.00 H new ATOM 113 N ALA A 8 -4.214 1.893 4.125 1.00 0.00 N ATOM 114 CA ALA A 8 -2.897 2.360 3.673 1.00 0.00 C ATOM 115 C ALA A 8 -2.485 3.638 4.415 1.00 0.00 C ATOM 116 O ALA A 8 -3.200 4.145 5.282 1.00 0.00 O ATOM 117 CB ALA A 8 -2.968 2.585 2.159 1.00 0.00 C ATOM 0 H ALA A 8 -5.009 2.304 3.637 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.135 1.613 3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.000 2.933 1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.225 1.649 1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.729 3.334 1.938 1.00 0.00 H new ATOM 123 N ILE A 9 -1.312 4.165 4.080 1.00 0.00 N ATOM 124 CA ILE A 9 -0.806 5.361 4.775 1.00 0.00 C ATOM 125 C ILE A 9 -1.670 6.613 4.538 1.00 0.00 C ATOM 126 O ILE A 9 -1.878 7.406 5.456 1.00 0.00 O ATOM 127 CB ILE A 9 0.677 5.566 4.405 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.309 6.640 5.302 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.865 5.915 2.922 1.00 0.00 C ATOM 130 CD1 ILE A 9 2.829 6.693 5.151 1.00 0.00 C ATOM 0 H ILE A 9 -0.700 3.799 3.350 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.877 5.194 5.850 1.00 0.00 H new ATOM 0 HB ILE A 9 1.188 4.618 4.575 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.886 7.614 5.054 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.055 6.438 6.343 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.926 6.049 2.712 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.472 5.107 2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.330 6.837 2.695 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.233 7.467 5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.256 5.728 5.425 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.084 6.922 4.116 1.00 0.00 H new ATOM 142 N GLY A 10 -2.188 6.793 3.327 1.00 0.00 N ATOM 143 CA GLY A 10 -3.101 7.916 3.072 1.00 0.00 C ATOM 144 C GLY A 10 -4.390 7.462 2.386 1.00 0.00 C ATOM 145 O GLY A 10 -4.814 8.051 1.392 1.00 0.00 O ATOM 0 H GLY A 10 -2.001 6.196 2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.345 8.406 4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.600 8.656 2.448 1.00 0.00 H new ATOM 149 N CYS A 11 -4.998 6.396 2.896 1.00 0.00 N ATOM 150 CA CYS A 11 -6.350 6.034 2.448 1.00 0.00 C ATOM 151 C CYS A 11 -7.303 6.128 3.651 1.00 0.00 C ATOM 152 O CYS A 11 -6.899 5.813 4.772 1.00 0.00 O ATOM 153 CB CYS A 11 -6.309 4.623 1.856 1.00 0.00 C ATOM 154 SG CYS A 11 -7.903 4.186 1.144 1.00 0.00 S ATOM 0 H CYS A 11 -4.595 5.779 3.601 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.711 6.712 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.535 4.567 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.042 3.905 2.632 1.00 0.00 H new ATOM 159 N PRO A 12 -8.569 6.529 3.478 1.00 0.00 N ATOM 160 CA PRO A 12 -9.524 6.613 4.591 1.00 0.00 C ATOM 161 C PRO A 12 -9.608 5.355 5.463 1.00 0.00 C ATOM 162 O PRO A 12 -9.373 4.232 5.014 1.00 0.00 O ATOM 163 CB PRO A 12 -10.838 6.875 3.850 1.00 0.00 C ATOM 164 CG PRO A 12 -10.419 7.640 2.597 1.00 0.00 C ATOM 165 CD PRO A 12 -9.087 7.010 2.196 1.00 0.00 C ATOM 0 HA PRO A 12 -9.240 7.375 5.317 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.344 5.944 3.597 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.529 7.458 4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.160 7.541 1.804 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.310 8.705 2.800 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.220 6.198 1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.417 7.735 1.733 1.00 0.00 H new ATOM 173 N THR A 13 -9.934 5.557 6.733 1.00 0.00 N ATOM 174 CA THR A 13 -9.916 4.442 7.693 1.00 0.00 C ATOM 175 C THR A 13 -11.162 3.551 7.559 1.00 0.00 C ATOM 176 O THR A 13 -12.026 3.764 6.707 1.00 0.00 O ATOM 177 CB THR A 13 -9.739 5.032 9.105 1.00 0.00 C ATOM 178 OG1 THR A 13 -9.506 3.984 10.035 1.00 0.00 O ATOM 179 CG2 THR A 13 -10.951 5.844 9.573 1.00 0.00 C ATOM 0 H THR A 13 -10.209 6.458 7.124 1.00 0.00 H new ATOM 0 HA THR A 13 -9.078 3.777 7.483 1.00 0.00 H new ATOM 0 HB THR A 13 -8.887 5.710 9.055 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.392 4.362 10.932 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.764 6.232 10.574 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.120 6.674 8.887 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.833 5.204 9.591 1.00 0.00 H new ATOM 187 N LEU A 14 -11.253 2.531 8.407 1.00 0.00 N ATOM 188 CA LEU A 14 -12.384 1.591 8.336 1.00 0.00 C ATOM 189 C LEU A 14 -13.749 2.275 8.510 1.00 0.00 C ATOM 190 O LEU A 14 -14.696 1.963 7.788 1.00 0.00 O ATOM 191 CB LEU A 14 -12.165 0.503 9.397 1.00 0.00 C ATOM 192 CG LEU A 14 -13.225 -0.608 9.373 1.00 0.00 C ATOM 193 CD1 LEU A 14 -13.203 -1.376 8.050 1.00 0.00 C ATOM 194 CD2 LEU A 14 -12.965 -1.582 10.521 1.00 0.00 C ATOM 0 H LEU A 14 -10.574 2.330 9.141 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.410 1.152 7.339 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.181 0.057 9.249 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.160 0.966 10.384 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.204 -0.142 9.482 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.966 -2.154 8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.405 -0.690 7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.223 -1.832 7.910 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.716 -2.371 10.506 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.974 -2.022 10.408 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.019 -1.048 11.470 1.00 0.00 H new ATOM 206 N TYR A 15 -13.864 3.204 9.455 1.00 0.00 N ATOM 207 CA TYR A 15 -15.146 3.895 9.656 1.00 0.00 C ATOM 208 C TYR A 15 -15.256 5.096 8.706 1.00 0.00 C ATOM 209 O TYR A 15 -15.218 6.256 9.117 1.00 0.00 O ATOM 210 CB TYR A 15 -15.267 4.335 11.123 1.00 0.00 C ATOM 211 CG TYR A 15 -15.303 3.158 12.083 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.451 2.457 12.256 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.188 2.804 12.770 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.483 1.404 13.109 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.220 1.751 13.622 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.367 1.051 13.791 1.00 0.00 C ATOM 217 OH TYR A 15 -15.400 -0.014 14.653 1.00 0.00 O ATOM 0 H TYR A 15 -13.112 3.494 10.080 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.967 3.214 9.429 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -14.426 4.980 11.376 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.173 4.929 11.247 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.341 2.738 11.713 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.273 3.363 12.638 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -17.398 0.847 13.245 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.331 1.470 14.166 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.516 -0.133 15.060 1.00 0.00 H new ATOM 227 N SER A 16 -15.409 4.809 7.418 1.00 0.00 N ATOM 228 CA SER A 16 -15.588 5.880 6.430 1.00 0.00 C ATOM 229 C SER A 16 -16.232 5.292 5.173 1.00 0.00 C ATOM 230 O SER A 16 -15.908 4.184 4.745 1.00 0.00 O ATOM 231 CB SER A 16 -14.246 6.538 6.088 1.00 0.00 C ATOM 232 OG SER A 16 -13.375 5.609 5.454 1.00 0.00 O ATOM 0 H SER A 16 -15.414 3.864 7.033 1.00 0.00 H new ATOM 0 HA SER A 16 -16.236 6.650 6.848 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.412 7.393 5.433 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.780 6.918 6.997 1.00 0.00 H new ATOM 0 HG SER A 16 -12.957 5.037 6.132 1.00 0.00 H new ATOM 238 N GLU A 17 -17.144 6.043 4.567 1.00 0.00 N ATOM 239 CA GLU A 17 -17.844 5.542 3.371 1.00 0.00 C ATOM 240 C GLU A 17 -16.902 5.278 2.183 1.00 0.00 C ATOM 241 O GLU A 17 -17.119 4.344 1.410 1.00 0.00 O ATOM 242 CB GLU A 17 -18.932 6.559 3.000 1.00 0.00 C ATOM 243 CG GLU A 17 -19.856 6.045 1.891 1.00 0.00 C ATOM 244 CD GLU A 17 -20.947 7.057 1.571 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.070 7.023 2.071 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.525 7.996 0.668 1.00 0.00 O ATOM 0 H GLU A 17 -17.417 6.979 4.867 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.285 4.573 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.525 6.792 3.884 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.463 7.488 2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -19.272 5.840 0.994 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.309 5.103 2.199 1.00 0.00 H new ATOM 254 N ALA A 18 -15.857 6.086 2.027 1.00 0.00 N ATOM 255 CA ALA A 18 -14.920 5.884 0.913 1.00 0.00 C ATOM 256 C ALA A 18 -14.130 4.570 1.007 1.00 0.00 C ATOM 257 O ALA A 18 -13.894 3.918 -0.011 1.00 0.00 O ATOM 258 CB ALA A 18 -13.963 7.076 0.873 1.00 0.00 C ATOM 0 H ALA A 18 -15.636 6.871 2.639 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.502 5.813 -0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.257 6.948 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.531 7.994 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.418 7.137 1.815 1.00 0.00 H new ATOM 264 N ASN A 19 -13.713 4.165 2.205 1.00 0.00 N ATOM 265 CA ASN A 19 -12.909 2.939 2.330 1.00 0.00 C ATOM 266 C ASN A 19 -13.685 1.656 1.981 1.00 0.00 C ATOM 267 O ASN A 19 -13.090 0.685 1.515 1.00 0.00 O ATOM 268 CB ASN A 19 -12.324 2.860 3.744 1.00 0.00 C ATOM 269 CG ASN A 19 -11.251 1.779 3.853 1.00 0.00 C ATOM 270 OD1 ASN A 19 -10.309 1.724 3.064 1.00 0.00 O ATOM 271 ND2 ASN A 19 -11.372 0.904 4.832 1.00 0.00 N ATOM 0 H ASN A 19 -13.908 4.647 3.082 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.106 3.001 1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.897 3.825 4.015 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.122 2.653 4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.677 0.166 4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.160 0.966 5.477 1.00 0.00 H new ATOM 278 N LEU A 20 -15.001 1.628 2.183 1.00 0.00 N ATOM 279 CA LEU A 20 -15.789 0.459 1.754 1.00 0.00 C ATOM 280 C LEU A 20 -15.721 0.249 0.232 1.00 0.00 C ATOM 281 O LEU A 20 -15.625 -0.886 -0.233 1.00 0.00 O ATOM 282 CB LEU A 20 -17.255 0.595 2.195 1.00 0.00 C ATOM 283 CG LEU A 20 -17.499 0.222 3.665 1.00 0.00 C ATOM 284 CD1 LEU A 20 -16.910 1.246 4.636 1.00 0.00 C ATOM 285 CD2 LEU A 20 -19.004 0.117 3.915 1.00 0.00 C ATOM 0 H LEU A 20 -15.537 2.374 2.627 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.350 -0.414 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.579 1.623 2.032 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.875 -0.039 1.562 1.00 0.00 H new ATOM 0 HG LEU A 20 -17.002 -0.731 3.844 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -17.111 0.933 5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -15.833 1.315 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.365 2.220 4.458 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -19.182 -0.148 4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.477 1.075 3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.428 -0.651 3.268 1.00 0.00 H new ATOM 297 N ALA A 21 -15.740 1.324 -0.551 1.00 0.00 N ATOM 298 CA ALA A 21 -15.534 1.190 -2.001 1.00 0.00 C ATOM 299 C ALA A 21 -14.113 0.728 -2.367 1.00 0.00 C ATOM 300 O ALA A 21 -13.918 0.024 -3.359 1.00 0.00 O ATOM 301 CB ALA A 21 -15.835 2.538 -2.658 1.00 0.00 C ATOM 0 H ALA A 21 -15.891 2.278 -0.223 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.209 0.417 -2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.688 2.459 -3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.868 2.820 -2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.164 3.297 -2.255 1.00 0.00 H new ATOM 307 N VAL A 22 -13.115 1.104 -1.572 1.00 0.00 N ATOM 308 CA VAL A 22 -11.743 0.626 -1.812 1.00 0.00 C ATOM 309 C VAL A 22 -11.621 -0.874 -1.503 1.00 0.00 C ATOM 310 O VAL A 22 -11.069 -1.635 -2.298 1.00 0.00 O ATOM 311 CB VAL A 22 -10.751 1.454 -0.977 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.312 0.980 -1.198 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.830 2.938 -1.344 1.00 0.00 C ATOM 0 H VAL A 22 -13.219 1.725 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.502 0.758 -2.867 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.026 1.317 0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.633 1.584 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.225 -0.066 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.052 1.085 -2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.119 3.501 -0.739 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.589 3.065 -2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.838 3.306 -1.155 1.00 0.00 H new ATOM 323 N SER A 23 -12.142 -1.310 -0.359 1.00 0.00 N ATOM 324 CA SER A 23 -12.146 -2.747 -0.046 1.00 0.00 C ATOM 325 C SER A 23 -12.994 -3.560 -1.036 1.00 0.00 C ATOM 326 O SER A 23 -12.642 -4.688 -1.372 1.00 0.00 O ATOM 327 CB SER A 23 -12.640 -2.947 1.389 1.00 0.00 C ATOM 328 OG SER A 23 -12.618 -4.328 1.724 1.00 0.00 O ATOM 0 H SER A 23 -12.558 -0.711 0.354 1.00 0.00 H new ATOM 0 HA SER A 23 -11.125 -3.118 -0.140 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.010 -2.387 2.080 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.652 -2.556 1.491 1.00 0.00 H new ATOM 0 HG SER A 23 -12.895 -4.443 2.657 1.00 0.00 H new ATOM 334 N LYS A 24 -14.089 -3.003 -1.547 1.00 0.00 N ATOM 335 CA LYS A 24 -14.858 -3.705 -2.589 1.00 0.00 C ATOM 336 C LYS A 24 -13.999 -4.049 -3.820 1.00 0.00 C ATOM 337 O LYS A 24 -14.157 -5.109 -4.424 1.00 0.00 O ATOM 338 CB LYS A 24 -16.056 -2.827 -2.969 1.00 0.00 C ATOM 339 CG LYS A 24 -17.040 -3.550 -3.895 1.00 0.00 C ATOM 340 CD LYS A 24 -18.219 -2.657 -4.301 1.00 0.00 C ATOM 341 CE LYS A 24 -19.115 -2.250 -3.127 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.756 -3.428 -2.519 1.00 0.00 N ATOM 0 H LYS A 24 -14.462 -2.094 -1.272 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.203 -4.661 -2.196 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.576 -2.515 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.698 -1.922 -3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.515 -3.884 -4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.418 -4.442 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.834 -1.758 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.822 -3.181 -5.042 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.522 -1.727 -2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.879 -1.554 -3.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.471 -3.118 -1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.213 -3.996 -3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.037 -4.004 -2.036 1.00 0.00 H new ATOM 353 N GLU A 25 -13.076 -3.165 -4.186 1.00 0.00 N ATOM 354 CA GLU A 25 -12.194 -3.429 -5.331 1.00 0.00 C ATOM 355 C GLU A 25 -11.082 -4.429 -4.975 1.00 0.00 C ATOM 356 O GLU A 25 -10.916 -5.447 -5.648 1.00 0.00 O ATOM 357 CB GLU A 25 -11.595 -2.093 -5.795 1.00 0.00 C ATOM 358 CG GLU A 25 -12.665 -1.139 -6.339 1.00 0.00 C ATOM 359 CD GLU A 25 -12.098 0.254 -6.572 1.00 0.00 C ATOM 360 OE1 GLU A 25 -11.523 0.589 -7.605 1.00 0.00 O ATOM 361 OE2 GLU A 25 -12.311 1.077 -5.497 1.00 0.00 O ATOM 0 H GLU A 25 -12.916 -2.272 -3.719 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.775 -3.881 -6.134 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.078 -1.619 -4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.849 -2.279 -6.568 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -13.064 -1.532 -7.274 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.496 -1.083 -5.636 1.00 0.00 H new ATOM 369 N CYS A 26 -10.299 -4.143 -3.936 1.00 0.00 N ATOM 370 CA CYS A 26 -9.151 -5.002 -3.610 1.00 0.00 C ATOM 371 C CYS A 26 -9.547 -6.300 -2.888 1.00 0.00 C ATOM 372 O CYS A 26 -9.142 -7.390 -3.294 1.00 0.00 O ATOM 373 CB CYS A 26 -8.165 -4.203 -2.753 1.00 0.00 C ATOM 374 SG CYS A 26 -7.546 -2.778 -3.663 1.00 0.00 S ATOM 0 H CYS A 26 -10.429 -3.344 -3.316 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.692 -5.307 -4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.656 -3.872 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.333 -4.841 -2.456 1.00 0.00 H new ATOM 379 N ARG A 27 -10.312 -6.193 -1.805 1.00 0.00 N ATOM 380 CA ARG A 27 -10.642 -7.374 -0.985 1.00 0.00 C ATOM 381 C ARG A 27 -11.404 -8.481 -1.733 1.00 0.00 C ATOM 382 O ARG A 27 -11.318 -9.648 -1.350 1.00 0.00 O ATOM 383 CB ARG A 27 -11.385 -6.901 0.273 1.00 0.00 C ATOM 384 CG ARG A 27 -11.640 -8.014 1.297 1.00 0.00 C ATOM 385 CD ARG A 27 -13.029 -8.647 1.155 1.00 0.00 C ATOM 386 NE ARG A 27 -14.061 -7.688 1.575 1.00 0.00 N ATOM 387 CZ ARG A 27 -15.289 -8.092 1.885 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.640 -9.364 1.824 1.00 0.00 N ATOM 389 NH2 ARG A 27 -16.179 -7.198 2.263 1.00 0.00 N ATOM 0 H ARG A 27 -10.714 -5.317 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.705 -7.856 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.807 -6.108 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.340 -6.466 -0.022 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.880 -8.787 1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.532 -7.608 2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.198 -8.946 0.121 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -13.091 -9.550 1.762 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.831 -6.696 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.961 -10.067 1.533 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.590 -9.643 2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.922 -6.212 2.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.126 -7.491 2.504 1.00 0.00 H new ATOM 402 N ASP A 28 -12.156 -8.141 -2.779 1.00 0.00 N ATOM 403 CA ASP A 28 -12.898 -9.160 -3.544 1.00 0.00 C ATOM 404 C ASP A 28 -12.067 -10.389 -3.965 1.00 0.00 C ATOM 405 O ASP A 28 -12.607 -11.490 -4.075 1.00 0.00 O ATOM 406 CB ASP A 28 -13.509 -8.467 -4.768 1.00 0.00 C ATOM 407 CG ASP A 28 -14.492 -9.362 -5.513 1.00 0.00 C ATOM 408 OD1 ASP A 28 -15.649 -9.552 -5.141 1.00 0.00 O ATOM 409 OD2 ASP A 28 -13.933 -9.920 -6.632 1.00 0.00 O ATOM 0 H ASP A 28 -12.271 -7.186 -3.117 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.664 -9.572 -2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.019 -7.558 -4.450 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.711 -8.164 -5.447 1.00 0.00 H new ATOM 415 N GLN A 29 -10.763 -10.231 -4.185 1.00 0.00 N ATOM 416 CA GLN A 29 -9.911 -11.399 -4.458 1.00 0.00 C ATOM 417 C GLN A 29 -9.865 -12.346 -3.246 1.00 0.00 C ATOM 418 O GLN A 29 -10.269 -13.505 -3.342 1.00 0.00 O ATOM 419 CB GLN A 29 -8.516 -10.897 -4.853 1.00 0.00 C ATOM 420 CG GLN A 29 -7.576 -12.037 -5.259 1.00 0.00 C ATOM 421 CD GLN A 29 -6.193 -11.510 -5.621 1.00 0.00 C ATOM 422 OE1 GLN A 29 -5.910 -11.174 -6.770 1.00 0.00 O ATOM 423 NE2 GLN A 29 -5.309 -11.431 -4.644 1.00 0.00 N ATOM 0 H GLN A 29 -10.278 -9.334 -4.181 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.325 -11.981 -5.281 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.607 -10.193 -5.680 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.080 -10.351 -4.017 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.493 -12.752 -4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.997 -12.574 -6.109 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.567 -11.715 -3.699 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.368 -11.086 -4.834 1.00 0.00 H new ATOM 432 N GLY A 30 -9.392 -11.860 -2.102 1.00 0.00 N ATOM 433 CA GLY A 30 -9.437 -12.674 -0.881 1.00 0.00 C ATOM 434 C GLY A 30 -8.070 -13.252 -0.529 1.00 0.00 C ATOM 435 O GLY A 30 -7.705 -14.341 -0.974 1.00 0.00 O ATOM 0 H GLY A 30 -8.983 -10.933 -1.990 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.797 -12.065 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.151 -13.487 -1.013 1.00 0.00 H new ATOM 439 N LYS A 31 -7.319 -12.532 0.295 1.00 0.00 N ATOM 440 CA LYS A 31 -6.026 -13.050 0.759 1.00 0.00 C ATOM 441 C LYS A 31 -5.659 -12.342 2.067 1.00 0.00 C ATOM 442 O LYS A 31 -5.621 -11.113 2.147 1.00 0.00 O ATOM 443 CB LYS A 31 -4.959 -12.827 -0.323 1.00 0.00 C ATOM 444 CG LYS A 31 -3.597 -13.443 0.030 1.00 0.00 C ATOM 445 CD LYS A 31 -3.629 -14.967 0.194 1.00 0.00 C ATOM 446 CE LYS A 31 -4.019 -15.683 -1.101 1.00 0.00 C ATOM 447 NZ LYS A 31 -3.977 -17.139 -0.900 1.00 0.00 N ATOM 0 H LYS A 31 -7.569 -11.610 0.652 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.086 -14.122 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.310 -13.253 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.835 -11.756 -0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.880 -13.186 -0.750 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.235 -12.995 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.649 -15.316 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.337 -15.231 0.980 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.019 -15.378 -1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.339 -15.398 -1.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.243 -17.619 -1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.015 -17.424 -0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.644 -17.405 -0.147 1.00 0.00 H new ATOM 458 N LEU A 32 -5.397 -13.126 3.106 1.00 0.00 N ATOM 459 CA LEU A 32 -5.123 -12.544 4.427 1.00 0.00 C ATOM 460 C LEU A 32 -3.669 -12.076 4.566 1.00 0.00 C ATOM 461 O LEU A 32 -2.799 -12.398 3.754 1.00 0.00 O ATOM 462 CB LEU A 32 -5.566 -13.517 5.538 1.00 0.00 C ATOM 463 CG LEU A 32 -4.833 -14.864 5.699 1.00 0.00 C ATOM 464 CD1 LEU A 32 -4.874 -15.736 4.442 1.00 0.00 C ATOM 465 CD2 LEU A 32 -3.388 -14.708 6.177 1.00 0.00 C ATOM 0 H LEU A 32 -5.367 -14.145 3.069 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.718 -11.638 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.489 -12.987 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.622 -13.736 5.380 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.395 -15.379 6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.339 -16.667 4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.910 -15.957 4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.402 -15.205 3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.927 -15.692 6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.828 -14.112 5.456 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.377 -14.209 7.146 1.00 0.00 H new ATOM 477 N GLY A 33 -3.407 -11.299 5.611 1.00 0.00 N ATOM 478 CA GLY A 33 -2.044 -10.816 5.855 1.00 0.00 C ATOM 479 C GLY A 33 -1.881 -9.382 5.362 1.00 0.00 C ATOM 480 O GLY A 33 -2.483 -8.451 5.897 1.00 0.00 O ATOM 0 H GLY A 33 -4.101 -10.993 6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.821 -10.866 6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.328 -11.463 5.348 1.00 0.00 H new ATOM 484 N ASP A 34 -1.060 -9.202 4.336 1.00 0.00 N ATOM 485 CA ASP A 34 -0.888 -7.861 3.751 1.00 0.00 C ATOM 486 C ASP A 34 -0.742 -7.949 2.225 1.00 0.00 C ATOM 487 O ASP A 34 0.132 -7.325 1.621 1.00 0.00 O ATOM 488 CB ASP A 34 0.298 -7.144 4.417 1.00 0.00 C ATOM 489 CG ASP A 34 1.631 -7.873 4.262 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.433 -7.636 3.361 1.00 0.00 O ATOM 491 OD2 ASP A 34 1.821 -8.808 5.245 1.00 0.00 O ATOM 0 H ASP A 34 -0.512 -9.940 3.895 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.780 -7.265 3.946 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.391 -6.145 3.992 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.085 -7.020 5.479 1.00 0.00 H new ATOM 497 N ASP A 35 -1.627 -8.707 1.586 1.00 0.00 N ATOM 498 CA ASP A 35 -1.547 -8.876 0.126 1.00 0.00 C ATOM 499 C ASP A 35 -2.415 -7.866 -0.648 1.00 0.00 C ATOM 500 O ASP A 35 -2.581 -7.992 -1.862 1.00 0.00 O ATOM 501 CB ASP A 35 -1.991 -10.314 -0.170 1.00 0.00 C ATOM 502 CG ASP A 35 -1.723 -10.741 -1.609 1.00 0.00 C ATOM 503 OD1 ASP A 35 -2.612 -10.915 -2.440 1.00 0.00 O ATOM 504 OD2 ASP A 35 -0.386 -10.912 -1.853 1.00 0.00 O ATOM 0 H ASP A 35 -2.394 -9.207 2.036 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.526 -8.688 -0.207 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.473 -10.994 0.506 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.057 -10.408 0.038 1.00 0.00 H new ATOM 510 N PHE A 36 -3.046 -6.919 0.041 1.00 0.00 N ATOM 511 CA PHE A 36 -3.686 -5.806 -0.681 1.00 0.00 C ATOM 512 C PHE A 36 -2.841 -4.524 -0.686 1.00 0.00 C ATOM 513 O PHE A 36 -3.167 -3.603 -1.432 1.00 0.00 O ATOM 514 CB PHE A 36 -5.113 -5.568 -0.169 1.00 0.00 C ATOM 515 CG PHE A 36 -5.967 -6.820 -0.286 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.175 -7.394 -1.498 1.00 0.00 C ATOM 517 CD2 PHE A 36 -6.477 -7.400 0.829 1.00 0.00 C ATOM 518 CE1 PHE A 36 -6.869 -8.553 -1.591 1.00 0.00 C ATOM 519 CE2 PHE A 36 -7.176 -8.557 0.734 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.365 -9.136 -0.475 1.00 0.00 C ATOM 0 H PHE A 36 -3.131 -6.890 1.057 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.756 -6.105 -1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.078 -5.247 0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.573 -4.759 -0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.786 -6.926 -2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.326 -6.939 1.794 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.027 -9.012 -2.556 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.582 -9.017 1.623 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.912 -10.064 -0.549 1.00 0.00 H new ATOM 530 N HIS A 37 -1.744 -4.473 0.072 1.00 0.00 N ATOM 531 CA HIS A 37 -0.938 -3.240 0.187 1.00 0.00 C ATOM 532 C HIS A 37 -0.828 -2.388 -1.094 1.00 0.00 C ATOM 533 O HIS A 37 -1.139 -1.197 -1.091 1.00 0.00 O ATOM 534 CB HIS A 37 0.460 -3.680 0.648 1.00 0.00 C ATOM 535 CG HIS A 37 1.340 -2.503 1.022 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.158 -1.731 2.162 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.426 -2.042 0.265 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.188 -0.843 1.974 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.002 -0.948 0.878 1.00 0.00 N ATOM 0 H HIS A 37 -1.389 -5.261 0.614 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.443 -2.581 0.893 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.364 -4.346 1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.939 -4.251 -0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.763 -2.479 -0.663 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.357 -0.057 2.695 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.802 -0.382 0.596 1.00 0.00 H new ATOM 547 N ARG A 38 -0.378 -2.999 -2.188 1.00 0.00 N ATOM 548 CA ARG A 38 -0.201 -2.256 -3.446 1.00 0.00 C ATOM 549 C ARG A 38 -1.537 -1.881 -4.112 1.00 0.00 C ATOM 550 O ARG A 38 -1.681 -0.787 -4.660 1.00 0.00 O ATOM 551 CB ARG A 38 0.673 -3.110 -4.372 1.00 0.00 C ATOM 552 CG ARG A 38 1.133 -2.340 -5.615 1.00 0.00 C ATOM 553 CD ARG A 38 2.019 -3.196 -6.524 1.00 0.00 C ATOM 554 NE ARG A 38 3.288 -3.519 -5.858 1.00 0.00 N ATOM 555 CZ ARG A 38 4.198 -4.281 -6.457 1.00 0.00 C ATOM 556 NH1 ARG A 38 4.001 -4.775 -7.667 1.00 0.00 N ATOM 557 NH2 ARG A 38 5.323 -4.549 -5.828 1.00 0.00 N ATOM 0 H ARG A 38 -0.132 -3.988 -2.236 1.00 0.00 H new ATOM 0 HA ARG A 38 0.286 -1.304 -3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.546 -3.461 -3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.115 -3.994 -4.681 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.261 -2.000 -6.174 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.682 -1.450 -5.308 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.497 -4.116 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.216 -2.663 -7.454 1.00 0.00 H new ATOM 0 HE ARG A 38 3.473 -3.154 -4.924 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.134 -4.574 -8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.716 -5.357 -8.103 1.00 0.00 H new ATOM 0 HH21 ARG A 38 5.487 -4.173 -4.894 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.031 -5.132 -6.275 1.00 0.00 H new ATOM 570 N CYS A 39 -2.525 -2.771 -4.062 1.00 0.00 N ATOM 571 CA CYS A 39 -3.867 -2.436 -4.563 1.00 0.00 C ATOM 572 C CYS A 39 -4.533 -1.299 -3.769 1.00 0.00 C ATOM 573 O CYS A 39 -5.199 -0.439 -4.346 1.00 0.00 O ATOM 574 CB CYS A 39 -4.713 -3.710 -4.496 1.00 0.00 C ATOM 575 SG CYS A 39 -6.368 -3.420 -5.144 1.00 0.00 S ATOM 0 H CYS A 39 -2.431 -3.715 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.784 -2.071 -5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.229 -4.503 -5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.778 -4.054 -3.464 1.00 0.00 H new ATOM 580 N CYS A 40 -4.353 -1.284 -2.451 1.00 0.00 N ATOM 581 CA CYS A 40 -4.929 -0.217 -1.621 1.00 0.00 C ATOM 582 C CYS A 40 -4.347 1.170 -1.927 1.00 0.00 C ATOM 583 O CYS A 40 -5.091 2.142 -2.060 1.00 0.00 O ATOM 584 CB CYS A 40 -4.679 -0.558 -0.151 1.00 0.00 C ATOM 585 SG CYS A 40 -5.624 -2.009 0.345 1.00 0.00 S ATOM 0 H CYS A 40 -3.821 -1.986 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.994 -0.165 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.616 -0.740 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.954 0.291 0.475 1.00 0.00 H new ATOM 590 N GLU A 41 -3.025 1.289 -2.016 1.00 0.00 N ATOM 591 CA GLU A 41 -2.417 2.612 -2.239 1.00 0.00 C ATOM 592 C GLU A 41 -2.644 3.163 -3.657 1.00 0.00 C ATOM 593 O GLU A 41 -2.726 4.377 -3.843 1.00 0.00 O ATOM 594 CB GLU A 41 -0.925 2.565 -1.881 1.00 0.00 C ATOM 595 CG GLU A 41 -0.106 1.638 -2.786 1.00 0.00 C ATOM 596 CD GLU A 41 1.353 1.584 -2.356 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.840 0.648 -1.725 1.00 0.00 O ATOM 598 OE2 GLU A 41 2.048 2.693 -2.758 1.00 0.00 O ATOM 0 H GLU A 41 -2.365 0.515 -1.941 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.924 3.315 -1.577 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.514 3.573 -1.940 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.818 2.237 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.531 0.635 -2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.170 1.985 -3.817 1.00 0.00 H new ATOM 606 N GLU A 42 -2.754 2.297 -4.662 1.00 0.00 N ATOM 607 CA GLU A 42 -3.035 2.776 -6.023 1.00 0.00 C ATOM 608 C GLU A 42 -4.508 3.181 -6.152 1.00 0.00 C ATOM 609 O GLU A 42 -4.821 4.345 -6.404 1.00 0.00 O ATOM 610 CB GLU A 42 -2.674 1.692 -7.047 1.00 0.00 C ATOM 611 CG GLU A 42 -1.170 1.406 -7.090 1.00 0.00 C ATOM 612 CD GLU A 42 -0.855 0.301 -8.087 1.00 0.00 C ATOM 613 OE1 GLU A 42 -0.261 0.492 -9.147 1.00 0.00 O ATOM 614 OE2 GLU A 42 -1.311 -0.918 -7.660 1.00 0.00 O ATOM 0 H GLU A 42 -2.657 1.286 -4.570 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.423 3.656 -6.223 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.209 0.774 -6.804 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.010 2.004 -8.036 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.631 2.313 -7.364 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.822 1.116 -6.098 1.00 0.00 H new ATOM 622 N GLN A 43 -5.421 2.232 -5.966 1.00 0.00 N ATOM 623 CA GLN A 43 -6.852 2.561 -6.016 1.00 0.00 C ATOM 624 C GLN A 43 -7.287 3.044 -4.631 1.00 0.00 C ATOM 625 O GLN A 43 -7.460 2.239 -3.717 1.00 0.00 O ATOM 626 CB GLN A 43 -7.650 1.315 -6.423 1.00 0.00 C ATOM 627 CG GLN A 43 -7.303 0.837 -7.839 1.00 0.00 C ATOM 628 CD GLN A 43 -8.102 -0.400 -8.229 1.00 0.00 C ATOM 629 OE1 GLN A 43 -9.078 -0.331 -8.973 1.00 0.00 O ATOM 630 NE2 GLN A 43 -7.691 -1.555 -7.741 1.00 0.00 N ATOM 0 H GLN A 43 -5.209 1.251 -5.783 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.037 3.345 -6.750 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.453 0.512 -5.713 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.716 1.535 -6.367 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.501 1.638 -8.552 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.237 0.615 -7.897 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -6.878 -1.588 -7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.186 -2.414 -7.979 1.00 0.00 H new ATOM 639 N CYS A 44 -7.327 4.364 -4.459 1.00 0.00 N ATOM 640 CA CYS A 44 -7.955 4.947 -3.259 1.00 0.00 C ATOM 641 C CYS A 44 -7.655 6.450 -3.268 1.00 0.00 C ATOM 642 O CYS A 44 -6.610 6.904 -3.737 1.00 0.00 O ATOM 643 CB CYS A 44 -7.501 4.331 -1.928 1.00 0.00 C ATOM 644 SG CYS A 44 -8.192 5.237 -0.535 1.00 0.00 S ATOM 0 H CYS A 44 -6.943 5.044 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.022 4.733 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.813 3.288 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.413 4.341 -1.870 1.00 0.00 H new