USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 160:sc= -2.48! USER MOD Single : A 13 LYS NZ :NH3+ -97:sc= -0.0117 (180deg=-0.0294) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.62 X(o=-1.6,f=-1.8!) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0512) USER MOD Single : A 30 THR OG1 : rot 150:sc= -0.48 USER MOD Single : A 31 TYR OH : rot 165:sc= -2.56! USER MOD Single : A 33 ASN : amide:sc= -2.02 K(o=-2,f=-12!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0.109 X(o=0.11,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.0253 X(o=-0.025,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.284 K(o=-0.28,f=-1.5!) USER MOD Single : A 47 THR OG1 : rot -99:sc= 0.913 USER MOD Single : A 49 THR OG1 : rot 180:sc=0.000254 USER MOD Single : A 51 SER OG : rot 180:sc= -0.253 USER MOD Single : A 52 HIS : no HE2:sc= -1.71 K(o=-1.7,f=-6.8!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.680 0.565 4.408 1.00 0.00 N ATOM 66 CA VAL A 6 -4.060 -0.627 4.960 1.00 0.00 C ATOM 67 C VAL A 6 -3.020 -0.218 6.006 1.00 0.00 C ATOM 68 O VAL A 6 -2.507 0.899 5.971 1.00 0.00 O ATOM 69 CB VAL A 6 -3.472 -1.480 3.834 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.531 -1.800 2.778 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.258 -0.795 3.204 1.00 0.00 C ATOM 0 HA VAL A 6 -4.803 -1.245 5.464 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.137 -2.422 4.268 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.087 -2.407 1.989 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.351 -2.349 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.911 -0.872 2.351 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.859 -1.422 2.407 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.557 0.169 2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.491 -0.643 3.964 1.00 0.00 H new ATOM 81 N ASP A 7 -2.742 -1.145 6.910 1.00 0.00 N ATOM 82 CA ASP A 7 -1.773 -0.894 7.964 1.00 0.00 C ATOM 83 C ASP A 7 -0.396 -0.660 7.340 1.00 0.00 C ATOM 84 O ASP A 7 0.064 -1.458 6.525 1.00 0.00 O ATOM 85 CB ASP A 7 -1.665 -2.092 8.910 1.00 0.00 C ATOM 86 CG ASP A 7 -0.804 -1.860 10.152 1.00 0.00 C ATOM 87 OD1 ASP A 7 -0.247 -0.770 10.349 1.00 0.00 O ATOM 88 OD2 ASP A 7 -0.714 -2.870 10.950 1.00 0.00 O ATOM 0 H ASP A 7 -3.170 -2.071 6.935 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.104 -0.020 8.525 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.668 -2.375 9.230 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.257 -2.937 8.356 1.00 0.00 H new ATOM 93 N CYS A 8 0.224 0.438 7.746 1.00 0.00 N ATOM 94 CA CYS A 8 1.539 0.788 7.236 1.00 0.00 C ATOM 95 C CYS A 8 2.236 1.671 8.272 1.00 0.00 C ATOM 96 O CYS A 8 3.110 2.466 7.929 1.00 0.00 O ATOM 97 CB CYS A 8 1.453 1.470 5.869 1.00 0.00 C ATOM 98 SG CYS A 8 0.657 0.469 4.561 1.00 0.00 S ATOM 0 H CYS A 8 -0.160 1.097 8.423 1.00 0.00 H new ATOM 0 HA CYS A 8 2.124 -0.118 7.080 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.901 2.404 5.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.460 1.731 5.545 1.00 0.00 H new ATOM 102 N SER A 9 1.824 1.503 9.520 1.00 0.00 N ATOM 103 CA SER A 9 2.399 2.275 10.609 1.00 0.00 C ATOM 104 C SER A 9 3.398 1.418 11.388 1.00 0.00 C ATOM 105 O SER A 9 3.464 1.495 12.614 1.00 0.00 O ATOM 106 CB SER A 9 1.309 2.803 11.545 1.00 0.00 C ATOM 107 OG SER A 9 0.455 1.762 12.010 1.00 0.00 O ATOM 0 H SER A 9 1.099 0.843 9.802 1.00 0.00 H new ATOM 0 HA SER A 9 2.921 3.132 10.183 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.772 3.300 12.397 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.715 3.553 11.023 1.00 0.00 H new ATOM 0 HG SER A 9 -0.226 2.139 12.605 1.00 0.00 H new ATOM 112 N GLU A 10 4.151 0.621 10.645 1.00 0.00 N ATOM 113 CA GLU A 10 5.144 -0.250 11.251 1.00 0.00 C ATOM 114 C GLU A 10 6.268 -0.547 10.255 1.00 0.00 C ATOM 115 O GLU A 10 6.969 -1.549 10.387 1.00 0.00 O ATOM 116 CB GLU A 10 4.503 -1.543 11.757 1.00 0.00 C ATOM 117 CG GLU A 10 4.111 -2.454 10.592 1.00 0.00 C ATOM 118 CD GLU A 10 2.835 -1.954 9.911 1.00 0.00 C ATOM 119 OE1 GLU A 10 2.908 -1.304 8.858 1.00 0.00 O ATOM 120 OE2 GLU A 10 1.738 -2.263 10.515 1.00 0.00 O ATOM 0 H GLU A 10 4.094 0.560 9.628 1.00 0.00 H new ATOM 0 HA GLU A 10 5.574 0.264 12.111 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.199 -2.065 12.413 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.620 -1.307 12.351 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.924 -2.493 9.866 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.959 -3.470 10.955 1.00 0.00 H new ATOM 126 N TYR A 11 6.403 0.341 9.282 1.00 0.00 N ATOM 127 CA TYR A 11 7.429 0.186 8.265 1.00 0.00 C ATOM 128 C TYR A 11 8.608 1.125 8.528 1.00 0.00 C ATOM 129 O TYR A 11 8.504 2.047 9.335 1.00 0.00 O ATOM 130 CB TYR A 11 6.770 0.573 6.939 1.00 0.00 C ATOM 131 CG TYR A 11 6.589 -0.596 5.969 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.679 -1.594 6.254 1.00 0.00 C ATOM 133 CD2 TYR A 11 7.335 -0.653 4.809 1.00 0.00 C ATOM 134 CE1 TYR A 11 5.509 -2.694 5.341 1.00 0.00 C ATOM 135 CE2 TYR A 11 7.164 -1.753 3.897 1.00 0.00 C ATOM 136 CZ TYR A 11 6.259 -2.720 4.208 1.00 0.00 C ATOM 137 OH TYR A 11 6.098 -3.759 3.346 1.00 0.00 O ATOM 0 H TYR A 11 5.819 1.171 9.176 1.00 0.00 H new ATOM 0 HA TYR A 11 7.813 -0.834 8.259 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.795 1.015 7.145 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.373 1.342 6.456 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.095 -1.550 7.161 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.047 0.128 4.586 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.801 -3.482 5.552 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.741 -1.810 2.986 1.00 0.00 H new ATOM 0 HH TYR A 11 6.435 -3.505 2.461 1.00 0.00 H new ATOM 146 N PRO A 12 9.732 0.850 7.813 1.00 0.00 N ATOM 147 CA PRO A 12 9.771 -0.261 6.878 1.00 0.00 C ATOM 148 C PRO A 12 9.873 -1.597 7.617 1.00 0.00 C ATOM 149 O PRO A 12 10.491 -1.678 8.678 1.00 0.00 O ATOM 150 CB PRO A 12 10.970 0.017 5.986 1.00 0.00 C ATOM 151 CG PRO A 12 11.827 1.020 6.741 1.00 0.00 C ATOM 152 CD PRO A 12 10.990 1.587 7.876 1.00 0.00 C ATOM 0 HA PRO A 12 8.860 -0.343 6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.527 -0.898 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.656 0.419 5.023 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.724 0.539 7.131 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.158 1.817 6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.482 1.448 8.839 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.828 2.658 7.752 1.00 0.00 H new ATOM 157 N LYS A 13 9.259 -2.612 7.027 1.00 0.00 N ATOM 158 CA LYS A 13 9.273 -3.940 7.617 1.00 0.00 C ATOM 159 C LYS A 13 10.325 -4.796 6.909 1.00 0.00 C ATOM 160 O LYS A 13 10.587 -4.608 5.722 1.00 0.00 O ATOM 161 CB LYS A 13 7.870 -4.549 7.598 1.00 0.00 C ATOM 162 CG LYS A 13 6.972 -3.893 8.649 1.00 0.00 C ATOM 163 CD LYS A 13 6.058 -4.926 9.311 1.00 0.00 C ATOM 164 CE LYS A 13 4.803 -5.166 8.470 1.00 0.00 C ATOM 165 NZ LYS A 13 5.022 -6.277 7.517 1.00 0.00 N ATOM 0 H LYS A 13 8.749 -2.542 6.147 1.00 0.00 H new ATOM 0 HA LYS A 13 9.558 -3.888 8.668 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.429 -4.424 6.609 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.933 -5.621 7.786 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.587 -3.408 9.407 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.369 -3.114 8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.598 -5.864 9.441 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.774 -4.581 10.305 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.961 -5.399 9.121 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.544 -4.258 7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.286 -5.891 6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.786 -6.889 7.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.148 -6.833 7.425 1.00 0.00 H new ATOM 175 N ASP A 14 10.899 -5.718 7.668 1.00 0.00 N ATOM 176 CA ASP A 14 11.917 -6.604 7.128 1.00 0.00 C ATOM 177 C ASP A 14 11.262 -7.912 6.681 1.00 0.00 C ATOM 178 O ASP A 14 11.668 -8.992 7.109 1.00 0.00 O ATOM 179 CB ASP A 14 12.971 -6.940 8.185 1.00 0.00 C ATOM 180 CG ASP A 14 14.390 -7.128 7.645 1.00 0.00 C ATOM 181 OD1 ASP A 14 15.099 -6.152 7.358 1.00 0.00 O ATOM 182 OD2 ASP A 14 14.768 -8.355 7.521 1.00 0.00 O ATOM 0 H ASP A 14 10.679 -5.871 8.652 1.00 0.00 H new ATOM 0 HA ASP A 14 12.396 -6.098 6.290 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.984 -6.144 8.929 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.670 -7.853 8.699 1.00 0.00 H new ATOM 187 N ALA A 15 10.261 -7.773 5.824 1.00 0.00 N ATOM 188 CA ALA A 15 9.547 -8.931 5.314 1.00 0.00 C ATOM 189 C ALA A 15 8.455 -8.466 4.348 1.00 0.00 C ATOM 190 O ALA A 15 8.264 -7.267 4.152 1.00 0.00 O ATOM 191 CB ALA A 15 8.984 -9.741 6.484 1.00 0.00 C ATOM 0 H ALA A 15 9.928 -6.876 5.470 1.00 0.00 H new ATOM 0 HA ALA A 15 10.221 -9.584 4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.448 -10.610 6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.802 -10.072 7.124 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.300 -9.119 7.062 1.00 0.00 H new ATOM 197 N CYS A 16 7.766 -9.440 3.772 1.00 0.00 N ATOM 198 CA CYS A 16 6.698 -9.146 2.832 1.00 0.00 C ATOM 199 C CYS A 16 5.656 -10.263 2.923 1.00 0.00 C ATOM 200 O CYS A 16 5.770 -11.156 3.760 1.00 0.00 O ATOM 201 CB CYS A 16 7.229 -8.976 1.407 1.00 0.00 C ATOM 202 SG CYS A 16 6.277 -7.809 0.367 1.00 0.00 S ATOM 0 H CYS A 16 7.927 -10.433 3.938 1.00 0.00 H new ATOM 0 HA CYS A 16 6.233 -8.195 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.263 -8.635 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.239 -9.951 0.919 1.00 0.00 H new ATOM 206 N THR A 17 4.664 -10.176 2.049 1.00 0.00 N ATOM 207 CA THR A 17 3.603 -11.168 2.020 1.00 0.00 C ATOM 208 C THR A 17 3.634 -11.944 0.702 1.00 0.00 C ATOM 209 O THR A 17 3.983 -11.391 -0.340 1.00 0.00 O ATOM 210 CB THR A 17 2.276 -10.449 2.271 1.00 0.00 C ATOM 211 OG1 THR A 17 2.127 -9.591 1.143 1.00 0.00 O ATOM 212 CG2 THR A 17 2.345 -9.490 3.461 1.00 0.00 C ATOM 0 H THR A 17 4.573 -9.434 1.356 1.00 0.00 H new ATOM 0 HA THR A 17 3.738 -11.914 2.803 1.00 0.00 H new ATOM 0 HB THR A 17 1.492 -11.186 2.444 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.290 -9.087 1.223 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.377 -9.006 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.600 -10.047 4.363 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.106 -8.733 3.274 1.00 0.00 H new ATOM 220 N LEU A 18 3.263 -13.213 0.791 1.00 0.00 N ATOM 221 CA LEU A 18 3.244 -14.070 -0.382 1.00 0.00 C ATOM 222 C LEU A 18 1.933 -13.858 -1.142 1.00 0.00 C ATOM 223 O LEU A 18 1.858 -14.120 -2.342 1.00 0.00 O ATOM 224 CB LEU A 18 3.496 -15.527 0.014 1.00 0.00 C ATOM 225 CG LEU A 18 2.272 -16.316 0.482 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.149 -17.638 -0.278 1.00 0.00 C ATOM 227 CD2 LEU A 18 2.301 -16.526 1.997 1.00 0.00 C ATOM 0 H LEU A 18 2.973 -13.668 1.657 1.00 0.00 H new ATOM 0 HA LEU A 18 4.054 -13.804 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.932 -16.045 -0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.240 -15.543 0.810 1.00 0.00 H new ATOM 0 HG LEU A 18 1.381 -15.730 0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.271 -18.180 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.048 -17.437 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.040 -18.241 -0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.420 -17.089 2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.199 -17.080 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.305 -15.558 2.498 1.00 0.00 H new ATOM 238 N GLU A 19 0.933 -13.386 -0.413 1.00 0.00 N ATOM 239 CA GLU A 19 -0.370 -13.136 -1.004 1.00 0.00 C ATOM 240 C GLU A 19 -0.292 -11.966 -1.987 1.00 0.00 C ATOM 241 O GLU A 19 0.637 -11.163 -1.929 1.00 0.00 O ATOM 242 CB GLU A 19 -1.421 -12.873 0.077 1.00 0.00 C ATOM 243 CG GLU A 19 -2.215 -14.143 0.390 1.00 0.00 C ATOM 244 CD GLU A 19 -1.325 -15.197 1.053 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.223 -14.873 1.520 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.816 -16.390 1.074 1.00 0.00 O ATOM 0 H GLU A 19 0.999 -13.170 0.582 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.675 -14.027 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.934 -12.512 0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.100 -12.088 -0.254 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.050 -13.901 1.048 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.640 -14.547 -0.529 1.00 0.00 H new ATOM 252 N TYR A 20 -1.280 -11.908 -2.868 1.00 0.00 N ATOM 253 CA TYR A 20 -1.335 -10.851 -3.863 1.00 0.00 C ATOM 254 C TYR A 20 -2.513 -9.910 -3.599 1.00 0.00 C ATOM 255 O TYR A 20 -3.664 -10.343 -3.578 1.00 0.00 O ATOM 256 CB TYR A 20 -1.545 -11.548 -5.208 1.00 0.00 C ATOM 257 CG TYR A 20 -1.041 -10.746 -6.410 1.00 0.00 C ATOM 258 CD1 TYR A 20 -1.249 -9.383 -6.466 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.379 -11.386 -7.438 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.775 -8.628 -7.597 1.00 0.00 C ATOM 261 CE2 TYR A 20 0.095 -10.631 -8.569 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.126 -9.289 -8.593 1.00 0.00 C ATOM 263 OH TYR A 20 0.321 -8.576 -9.661 1.00 0.00 O ATOM 0 H TYR A 20 -2.049 -12.576 -2.913 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.423 -10.254 -3.840 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.037 -12.512 -5.189 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.608 -11.750 -5.339 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.767 -8.882 -5.662 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.216 -12.453 -7.394 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.931 -7.561 -7.653 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.614 -11.119 -9.380 1.00 0.00 H new ATOM 0 HH TYR A 20 0.766 -9.178 -10.293 1.00 0.00 H new ATOM 272 N ARG A 21 -2.184 -8.642 -3.405 1.00 0.00 N ATOM 273 CA ARG A 21 -3.200 -7.637 -3.144 1.00 0.00 C ATOM 274 C ARG A 21 -2.825 -6.315 -3.818 1.00 0.00 C ATOM 275 O ARG A 21 -2.007 -5.559 -3.296 1.00 0.00 O ATOM 276 CB ARG A 21 -3.372 -7.405 -1.641 1.00 0.00 C ATOM 277 CG ARG A 21 -4.154 -8.550 -0.996 1.00 0.00 C ATOM 278 CD ARG A 21 -5.646 -8.446 -1.317 1.00 0.00 C ATOM 279 NE ARG A 21 -5.975 -9.306 -2.476 1.00 0.00 N ATOM 280 CZ ARG A 21 -7.218 -9.502 -2.937 1.00 0.00 C ATOM 281 NH1 ARG A 21 -8.257 -8.901 -2.340 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.423 -10.299 -3.994 1.00 0.00 N ATOM 0 H ARG A 21 -1.228 -8.287 -3.423 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.141 -8.003 -3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.394 -7.317 -1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.894 -6.463 -1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.768 -9.505 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.009 -8.531 0.084 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.235 -8.748 -0.451 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.908 -7.411 -1.536 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.208 -9.779 -2.954 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.102 -8.294 -1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.203 -9.050 -2.691 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.633 -10.757 -4.448 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.369 -10.448 -4.345 1.00 0.00 H new ATOM 293 N PRO A 22 -3.458 -6.071 -4.997 1.00 0.00 N ATOM 294 CA PRO A 22 -3.199 -4.854 -5.747 1.00 0.00 C ATOM 295 C PRO A 22 -3.881 -3.651 -5.092 1.00 0.00 C ATOM 296 O PRO A 22 -5.057 -3.716 -4.739 1.00 0.00 O ATOM 297 CB PRO A 22 -3.714 -5.139 -7.148 1.00 0.00 C ATOM 298 CG PRO A 22 -4.657 -6.323 -7.013 1.00 0.00 C ATOM 299 CD PRO A 22 -4.432 -6.944 -5.644 1.00 0.00 C ATOM 0 HA PRO A 22 -2.141 -4.591 -5.772 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.232 -4.272 -7.557 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.893 -5.369 -7.827 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.693 -6.000 -7.120 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.468 -7.054 -7.799 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.360 -6.993 -5.074 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.055 -7.963 -5.729 1.00 0.00 H new ATOM 304 N LEU A 23 -3.113 -2.581 -4.950 1.00 0.00 N ATOM 305 CA LEU A 23 -3.628 -1.365 -4.344 1.00 0.00 C ATOM 306 C LEU A 23 -3.374 -0.184 -5.284 1.00 0.00 C ATOM 307 O LEU A 23 -2.606 -0.300 -6.238 1.00 0.00 O ATOM 308 CB LEU A 23 -3.042 -1.174 -2.944 1.00 0.00 C ATOM 309 CG LEU A 23 -2.610 -2.449 -2.218 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.086 -2.585 -2.208 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.200 -2.504 -0.808 1.00 0.00 C ATOM 0 H LEU A 23 -2.138 -2.531 -5.244 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.707 -1.436 -4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.179 -0.513 -3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.782 -0.662 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.006 -3.304 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.806 -3.500 -1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.718 -2.625 -3.233 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.648 -1.727 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.877 -3.420 -0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.856 -1.643 -0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.288 -2.488 -0.868 1.00 0.00 H new ATOM 322 N CYS A 24 -4.034 0.924 -4.982 1.00 0.00 N ATOM 323 CA CYS A 24 -3.889 2.124 -5.788 1.00 0.00 C ATOM 324 C CYS A 24 -3.742 3.321 -4.846 1.00 0.00 C ATOM 325 O CYS A 24 -4.688 3.688 -4.151 1.00 0.00 O ATOM 326 CB CYS A 24 -5.060 2.301 -6.756 1.00 0.00 C ATOM 327 SG CYS A 24 -5.001 3.828 -7.763 1.00 0.00 S ATOM 0 H CYS A 24 -4.671 1.016 -4.190 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.998 2.041 -6.410 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.092 1.442 -7.426 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.989 2.295 -6.185 1.00 0.00 H new ATOM 331 N GLY A 25 -2.549 3.896 -4.853 1.00 0.00 N ATOM 332 CA GLY A 25 -2.266 5.044 -4.007 1.00 0.00 C ATOM 333 C GLY A 25 -2.974 6.296 -4.528 1.00 0.00 C ATOM 334 O GLY A 25 -3.557 6.279 -5.611 1.00 0.00 O ATOM 0 H GLY A 25 -1.767 3.589 -5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.589 4.837 -2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.191 5.218 -3.972 1.00 0.00 H new ATOM 338 N SER A 26 -2.900 7.353 -3.732 1.00 0.00 N ATOM 339 CA SER A 26 -3.526 8.611 -4.099 1.00 0.00 C ATOM 340 C SER A 26 -2.791 9.235 -5.287 1.00 0.00 C ATOM 341 O SER A 26 -3.353 10.059 -6.007 1.00 0.00 O ATOM 342 CB SER A 26 -3.544 9.583 -2.917 1.00 0.00 C ATOM 343 OG SER A 26 -3.711 10.934 -3.339 1.00 0.00 O ATOM 0 H SER A 26 -2.416 7.363 -2.834 1.00 0.00 H new ATOM 0 HA SER A 26 -4.558 8.408 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.353 9.313 -2.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.613 9.490 -2.357 1.00 0.00 H new ATOM 0 HG SER A 26 -3.719 11.523 -2.556 1.00 0.00 H new ATOM 348 N ASP A 27 -1.545 8.817 -5.457 1.00 0.00 N ATOM 349 CA ASP A 27 -0.727 9.325 -6.545 1.00 0.00 C ATOM 350 C ASP A 27 -0.858 8.394 -7.752 1.00 0.00 C ATOM 351 O ASP A 27 -0.025 8.423 -8.657 1.00 0.00 O ATOM 352 CB ASP A 27 0.749 9.377 -6.147 1.00 0.00 C ATOM 353 CG ASP A 27 1.029 9.112 -4.667 1.00 0.00 C ATOM 354 OD1 ASP A 27 0.733 8.026 -4.145 1.00 0.00 O ATOM 355 OD2 ASP A 27 1.583 10.089 -4.033 1.00 0.00 O ATOM 0 H ASP A 27 -1.082 8.132 -4.859 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.071 10.331 -6.785 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.296 8.645 -6.741 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.145 10.359 -6.406 1.00 0.00 H new ATOM 360 N ASN A 28 -1.911 7.590 -7.728 1.00 0.00 N ATOM 361 CA ASN A 28 -2.162 6.652 -8.809 1.00 0.00 C ATOM 362 C ASN A 28 -1.040 5.613 -8.848 1.00 0.00 C ATOM 363 O ASN A 28 -0.742 5.055 -9.903 1.00 0.00 O ATOM 364 CB ASN A 28 -2.192 7.366 -10.162 1.00 0.00 C ATOM 365 CG ASN A 28 -2.828 6.481 -11.235 1.00 0.00 C ATOM 366 OD1 ASN A 28 -2.747 5.264 -11.201 1.00 0.00 O ATOM 367 ND2 ASN A 28 -3.464 7.157 -12.188 1.00 0.00 N ATOM 0 H ASN A 28 -2.600 7.569 -6.977 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.128 6.180 -8.628 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.753 8.297 -10.074 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.178 7.632 -10.459 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.922 6.656 -12.950 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.494 8.176 -12.157 1.00 0.00 H new ATOM 373 N LYS A 29 -0.448 5.384 -7.684 1.00 0.00 N ATOM 374 CA LYS A 29 0.634 4.422 -7.572 1.00 0.00 C ATOM 375 C LYS A 29 0.051 3.032 -7.309 1.00 0.00 C ATOM 376 O LYS A 29 -0.402 2.744 -6.202 1.00 0.00 O ATOM 377 CB LYS A 29 1.646 4.874 -6.517 1.00 0.00 C ATOM 378 CG LYS A 29 3.028 5.085 -7.137 1.00 0.00 C ATOM 379 CD LYS A 29 3.975 5.767 -6.147 1.00 0.00 C ATOM 380 CE LYS A 29 4.665 6.971 -6.790 1.00 0.00 C ATOM 381 NZ LYS A 29 5.529 6.537 -7.910 1.00 0.00 N ATOM 0 H LYS A 29 -0.698 5.849 -6.811 1.00 0.00 H new ATOM 0 HA LYS A 29 1.189 4.363 -8.508 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.306 5.801 -6.055 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.709 4.128 -5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.444 4.125 -7.441 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.938 5.693 -8.037 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.417 6.090 -5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.725 5.054 -5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.916 7.676 -7.152 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.262 7.496 -6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.116 7.335 -8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.143 5.759 -7.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.936 6.211 -8.700 1.00 0.00 H new ATOM 391 N THR A 30 0.079 2.207 -8.346 1.00 0.00 N ATOM 392 CA THR A 30 -0.441 0.855 -8.240 1.00 0.00 C ATOM 393 C THR A 30 0.618 -0.081 -7.654 1.00 0.00 C ATOM 394 O THR A 30 1.744 -0.136 -8.147 1.00 0.00 O ATOM 395 CB THR A 30 -0.930 0.427 -9.626 1.00 0.00 C ATOM 396 OG1 THR A 30 -2.105 1.206 -9.835 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.432 -1.018 -9.649 1.00 0.00 C ATOM 0 H THR A 30 0.454 2.449 -9.263 1.00 0.00 H new ATOM 0 HA THR A 30 -1.285 0.809 -7.552 1.00 0.00 H new ATOM 0 HB THR A 30 -0.121 0.542 -10.348 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.217 1.379 -10.793 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.767 -1.271 -10.655 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.624 -1.689 -9.356 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.263 -1.126 -8.952 1.00 0.00 H new ATOM 405 N TYR A 31 0.220 -0.793 -6.611 1.00 0.00 N ATOM 406 CA TYR A 31 1.122 -1.723 -5.952 1.00 0.00 C ATOM 407 C TYR A 31 0.592 -3.156 -6.042 1.00 0.00 C ATOM 408 O TYR A 31 -0.579 -3.371 -6.351 1.00 0.00 O ATOM 409 CB TYR A 31 1.165 -1.300 -4.483 1.00 0.00 C ATOM 410 CG TYR A 31 1.763 0.090 -4.253 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.132 0.263 -4.265 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.933 1.170 -4.034 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.695 1.571 -4.049 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.495 2.478 -3.818 1.00 0.00 C ATOM 415 CZ TYR A 31 2.848 2.614 -3.837 1.00 0.00 C ATOM 416 OH TYR A 31 3.380 3.849 -3.633 1.00 0.00 O ATOM 0 H TYR A 31 -0.715 -0.745 -6.205 1.00 0.00 H new ATOM 0 HA TYR A 31 2.105 -1.702 -6.422 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.152 -1.320 -4.080 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.746 -2.032 -3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.781 -0.583 -4.436 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.138 1.034 -4.025 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.765 1.720 -4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.857 3.332 -3.645 1.00 0.00 H new ATOM 0 HH TYR A 31 2.680 4.527 -3.733 1.00 0.00 H new ATOM 425 N GLY A 32 1.481 -4.100 -5.767 1.00 0.00 N ATOM 426 CA GLY A 32 1.118 -5.506 -5.812 1.00 0.00 C ATOM 427 C GLY A 32 0.632 -5.991 -4.445 1.00 0.00 C ATOM 428 O GLY A 32 -0.280 -6.812 -4.362 1.00 0.00 O ATOM 0 H GLY A 32 2.452 -3.918 -5.512 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.336 -5.660 -6.555 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.978 -6.097 -6.127 1.00 0.00 H new ATOM 432 N ASN A 33 1.263 -5.464 -3.407 1.00 0.00 N ATOM 433 CA ASN A 33 0.907 -5.833 -2.048 1.00 0.00 C ATOM 434 C ASN A 33 1.073 -4.618 -1.133 1.00 0.00 C ATOM 435 O ASN A 33 1.780 -3.671 -1.475 1.00 0.00 O ATOM 436 CB ASN A 33 1.815 -6.947 -1.523 1.00 0.00 C ATOM 437 CG ASN A 33 1.550 -8.262 -2.259 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.497 -8.480 -2.835 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.562 -9.123 -2.208 1.00 0.00 N ATOM 0 H ASN A 33 2.019 -4.784 -3.480 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.126 -6.182 -2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.859 -6.660 -1.648 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.648 -7.084 -0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.484 -10.030 -2.669 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.416 -8.877 -1.708 1.00 0.00 H new ATOM 445 N LYS A 34 0.410 -4.684 0.012 1.00 0.00 N ATOM 446 CA LYS A 34 0.476 -3.601 0.978 1.00 0.00 C ATOM 447 C LYS A 34 1.914 -3.457 1.480 1.00 0.00 C ATOM 448 O LYS A 34 2.259 -2.457 2.109 1.00 0.00 O ATOM 449 CB LYS A 34 -0.547 -3.817 2.096 1.00 0.00 C ATOM 450 CG LYS A 34 0.073 -3.540 3.467 1.00 0.00 C ATOM 451 CD LYS A 34 -0.901 -3.898 4.591 1.00 0.00 C ATOM 452 CE LYS A 34 -0.186 -4.647 5.718 1.00 0.00 C ATOM 453 NZ LYS A 34 -1.074 -5.678 6.301 1.00 0.00 N ATOM 0 H LYS A 34 -0.176 -5.471 0.292 1.00 0.00 H new ATOM 0 HA LYS A 34 0.206 -2.655 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.404 -3.162 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.919 -4.841 2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.991 -4.117 3.578 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.348 -2.488 3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.357 -2.990 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.708 -4.514 4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.721 -5.115 5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.122 -3.944 6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.573 -6.176 7.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.927 -5.224 6.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.347 -6.359 5.563 1.00 0.00 H new ATOM 463 N CYS A 35 2.714 -4.470 1.184 1.00 0.00 N ATOM 464 CA CYS A 35 4.107 -4.469 1.597 1.00 0.00 C ATOM 465 C CYS A 35 4.849 -3.408 0.782 1.00 0.00 C ATOM 466 O CYS A 35 5.554 -2.570 1.343 1.00 0.00 O ATOM 467 CB CYS A 35 4.743 -5.853 1.446 1.00 0.00 C ATOM 468 SG CYS A 35 5.054 -6.370 -0.282 1.00 0.00 S ATOM 0 H CYS A 35 2.424 -5.298 0.663 1.00 0.00 H new ATOM 0 HA CYS A 35 4.174 -4.224 2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.688 -5.865 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.094 -6.589 1.920 1.00 0.00 H new ATOM 472 N ASN A 36 4.666 -3.478 -0.528 1.00 0.00 N ATOM 473 CA ASN A 36 5.309 -2.534 -1.426 1.00 0.00 C ATOM 474 C ASN A 36 4.740 -1.135 -1.181 1.00 0.00 C ATOM 475 O ASN A 36 5.484 -0.156 -1.142 1.00 0.00 O ATOM 476 CB ASN A 36 5.051 -2.900 -2.888 1.00 0.00 C ATOM 477 CG ASN A 36 6.305 -3.491 -3.536 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.949 -2.880 -4.372 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.613 -4.710 -3.104 1.00 0.00 N ATOM 0 H ASN A 36 4.081 -4.175 -0.990 1.00 0.00 H new ATOM 0 HA ASN A 36 6.381 -2.562 -1.232 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.234 -3.619 -2.948 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.737 -2.013 -3.438 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.432 -5.191 -3.475 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.030 -5.165 -2.401 1.00 0.00 H new ATOM 485 N PHE A 37 3.425 -1.086 -1.022 1.00 0.00 N ATOM 486 CA PHE A 37 2.747 0.177 -0.782 1.00 0.00 C ATOM 487 C PHE A 37 3.231 0.820 0.519 1.00 0.00 C ATOM 488 O PHE A 37 3.513 2.017 0.557 1.00 0.00 O ATOM 489 CB PHE A 37 1.254 -0.133 -0.660 1.00 0.00 C ATOM 490 CG PHE A 37 0.406 1.058 -0.209 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.512 1.525 1.064 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.453 1.649 -1.081 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.275 2.630 1.482 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.240 2.755 -0.663 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.135 3.222 0.610 1.00 0.00 C ATOM 0 H PHE A 37 2.811 -1.900 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 37 2.953 0.871 -1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.886 -0.483 -1.624 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.120 -0.950 0.048 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.195 1.055 1.757 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.537 1.278 -2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.191 3.001 2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.922 3.225 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.734 4.062 0.928 1.00 0.00 H new ATOM 504 N CYS A 38 3.312 -0.003 1.554 1.00 0.00 N ATOM 505 CA CYS A 38 3.756 0.471 2.854 1.00 0.00 C ATOM 506 C CYS A 38 5.138 1.105 2.687 1.00 0.00 C ATOM 507 O CYS A 38 5.376 2.217 3.158 1.00 0.00 O ATOM 508 CB CYS A 38 3.766 -0.653 3.892 1.00 0.00 C ATOM 509 SG CYS A 38 2.142 -1.003 4.660 1.00 0.00 S ATOM 0 H CYS A 38 3.078 -0.995 1.519 1.00 0.00 H new ATOM 0 HA CYS A 38 3.057 1.218 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.131 -1.564 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.476 -0.396 4.678 1.00 0.00 H new ATOM 513 N ASN A 39 6.014 0.372 2.015 1.00 0.00 N ATOM 514 CA ASN A 39 7.366 0.849 1.781 1.00 0.00 C ATOM 515 C ASN A 39 7.308 2.199 1.063 1.00 0.00 C ATOM 516 O ASN A 39 8.174 3.050 1.262 1.00 0.00 O ATOM 517 CB ASN A 39 8.148 -0.124 0.896 1.00 0.00 C ATOM 518 CG ASN A 39 9.653 0.008 1.134 1.00 0.00 C ATOM 519 OD1 ASN A 39 10.311 0.907 0.635 1.00 0.00 O ATOM 520 ND2 ASN A 39 10.161 -0.936 1.921 1.00 0.00 N ATOM 0 H ASN A 39 5.813 -0.549 1.625 1.00 0.00 H new ATOM 0 HA ASN A 39 7.864 0.938 2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.831 -1.146 1.105 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.923 0.071 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.157 -0.936 2.140 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.554 -1.660 2.306 1.00 0.00 H new ATOM 526 N ALA A 40 6.279 2.353 0.242 1.00 0.00 N ATOM 527 CA ALA A 40 6.097 3.585 -0.507 1.00 0.00 C ATOM 528 C ALA A 40 5.648 4.695 0.446 1.00 0.00 C ATOM 529 O ALA A 40 6.064 5.844 0.306 1.00 0.00 O ATOM 530 CB ALA A 40 5.097 3.350 -1.641 1.00 0.00 C ATOM 0 H ALA A 40 5.563 1.645 0.079 1.00 0.00 H new ATOM 0 HA ALA A 40 7.036 3.901 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.960 4.274 -2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.476 2.574 -2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.141 3.035 -1.223 1.00 0.00 H new ATOM 536 N VAL A 41 4.806 4.311 1.394 1.00 0.00 N ATOM 537 CA VAL A 41 4.296 5.259 2.370 1.00 0.00 C ATOM 538 C VAL A 41 5.459 5.799 3.207 1.00 0.00 C ATOM 539 O VAL A 41 5.708 7.003 3.226 1.00 0.00 O ATOM 540 CB VAL A 41 3.205 4.602 3.217 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.972 5.383 4.513 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.905 4.459 2.422 1.00 0.00 C ATOM 0 H VAL A 41 4.464 3.357 1.507 1.00 0.00 H new ATOM 0 HA VAL A 41 3.833 6.110 1.870 1.00 0.00 H new ATOM 0 HB VAL A 41 3.546 3.602 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.192 4.895 5.097 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.895 5.410 5.092 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.663 6.401 4.274 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.146 3.989 3.047 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.559 5.444 2.110 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.083 3.841 1.542 1.00 0.00 H new ATOM 552 N VAL A 42 6.139 4.880 3.877 1.00 0.00 N ATOM 553 CA VAL A 42 7.269 5.249 4.713 1.00 0.00 C ATOM 554 C VAL A 42 8.283 6.032 3.876 1.00 0.00 C ATOM 555 O VAL A 42 8.872 7.000 4.355 1.00 0.00 O ATOM 556 CB VAL A 42 7.869 4.000 5.363 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.208 3.714 6.713 1.00 0.00 C ATOM 558 CG2 VAL A 42 7.758 2.791 4.432 1.00 0.00 C ATOM 0 H VAL A 42 5.930 3.882 3.858 1.00 0.00 H new ATOM 0 HA VAL A 42 6.946 5.900 5.526 1.00 0.00 H new ATOM 0 HB VAL A 42 8.927 4.190 5.541 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.652 2.822 7.154 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.361 4.563 7.380 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.140 3.554 6.568 1.00 0.00 H new ATOM 0 HG21 VAL A 42 8.192 1.917 4.918 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.709 2.599 4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.295 2.995 3.505 1.00 0.00 H new ATOM 568 N GLU A 43 8.455 5.585 2.641 1.00 0.00 N ATOM 569 CA GLU A 43 9.387 6.232 1.734 1.00 0.00 C ATOM 570 C GLU A 43 8.917 7.652 1.414 1.00 0.00 C ATOM 571 O GLU A 43 9.733 8.542 1.180 1.00 0.00 O ATOM 572 CB GLU A 43 9.565 5.412 0.454 1.00 0.00 C ATOM 573 CG GLU A 43 10.672 4.369 0.620 1.00 0.00 C ATOM 574 CD GLU A 43 12.036 5.041 0.791 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.491 5.759 -0.111 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.628 4.794 1.911 1.00 0.00 O ATOM 0 H GLU A 43 7.964 4.782 2.247 1.00 0.00 H new ATOM 0 HA GLU A 43 10.358 6.294 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.628 4.916 0.203 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.807 6.075 -0.376 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.460 3.743 1.487 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.692 3.713 -0.250 1.00 0.00 H new ATOM 582 N SER A 44 7.603 7.821 1.415 1.00 0.00 N ATOM 583 CA SER A 44 7.015 9.118 1.128 1.00 0.00 C ATOM 584 C SER A 44 6.768 9.881 2.432 1.00 0.00 C ATOM 585 O SER A 44 5.787 10.613 2.551 1.00 0.00 O ATOM 586 CB SER A 44 5.709 8.970 0.345 1.00 0.00 C ATOM 587 OG SER A 44 5.603 9.928 -0.704 1.00 0.00 O ATOM 0 H SER A 44 6.929 7.081 1.610 1.00 0.00 H new ATOM 0 HA SER A 44 7.715 9.682 0.511 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.650 7.966 -0.074 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.864 9.082 1.025 1.00 0.00 H new ATOM 0 HG SER A 44 4.756 9.799 -1.180 1.00 0.00 H new ATOM 592 N ASN A 45 7.676 9.684 3.376 1.00 0.00 N ATOM 593 CA ASN A 45 7.570 10.344 4.666 1.00 0.00 C ATOM 594 C ASN A 45 6.225 9.991 5.305 1.00 0.00 C ATOM 595 O ASN A 45 5.775 10.669 6.227 1.00 0.00 O ATOM 596 CB ASN A 45 7.636 11.865 4.514 1.00 0.00 C ATOM 597 CG ASN A 45 7.970 12.535 5.848 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.670 11.993 6.687 1.00 0.00 O ATOM 599 ND2 ASN A 45 7.431 13.742 5.996 1.00 0.00 N ATOM 0 H ASN A 45 8.489 9.076 3.273 1.00 0.00 H new ATOM 0 HA ASN A 45 8.401 10.007 5.286 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.390 12.128 3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.681 12.239 4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.594 14.272 6.852 1.00 0.00 H new ATOM 0 HD22 ASN A 45 6.854 14.138 5.253 1.00 0.00 H new ATOM 605 N GLY A 46 5.622 8.929 4.791 1.00 0.00 N ATOM 606 CA GLY A 46 4.338 8.478 5.300 1.00 0.00 C ATOM 607 C GLY A 46 3.224 9.456 4.922 1.00 0.00 C ATOM 608 O GLY A 46 2.249 9.606 5.657 1.00 0.00 O ATOM 0 H GLY A 46 5.999 8.368 4.027 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.111 7.490 4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.387 8.379 6.384 1.00 0.00 H new ATOM 612 N THR A 47 3.406 10.096 3.776 1.00 0.00 N ATOM 613 CA THR A 47 2.428 11.056 3.292 1.00 0.00 C ATOM 614 C THR A 47 1.509 10.404 2.257 1.00 0.00 C ATOM 615 O THR A 47 0.380 10.850 2.056 1.00 0.00 O ATOM 616 CB THR A 47 3.185 12.271 2.753 1.00 0.00 C ATOM 617 OG1 THR A 47 3.909 11.762 1.636 1.00 0.00 O ATOM 618 CG2 THR A 47 4.273 12.756 3.713 1.00 0.00 C ATOM 0 H THR A 47 4.216 9.969 3.169 1.00 0.00 H new ATOM 0 HA THR A 47 1.773 11.394 4.095 1.00 0.00 H new ATOM 0 HB THR A 47 2.481 13.081 2.563 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.835 11.580 1.901 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.780 13.620 3.282 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.820 13.038 4.664 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.996 11.957 3.878 1.00 0.00 H new ATOM 626 N LEU A 48 2.026 9.360 1.627 1.00 0.00 N ATOM 627 CA LEU A 48 1.266 8.642 0.618 1.00 0.00 C ATOM 628 C LEU A 48 0.044 7.994 1.271 1.00 0.00 C ATOM 629 O LEU A 48 0.155 7.379 2.331 1.00 0.00 O ATOM 630 CB LEU A 48 2.164 7.652 -0.126 1.00 0.00 C ATOM 631 CG LEU A 48 1.472 6.405 -0.681 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.567 6.761 -1.863 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.495 5.328 -1.047 1.00 0.00 C ATOM 0 H LEU A 48 2.963 8.994 1.796 1.00 0.00 H new ATOM 0 HA LEU A 48 0.894 9.331 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.642 8.177 -0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.957 7.333 0.550 1.00 0.00 H new ATOM 0 HG LEU A 48 0.834 5.991 0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.087 5.857 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.196 7.468 -1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.164 7.211 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.977 4.453 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.176 5.716 -1.804 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.061 5.047 -0.159 1.00 0.00 H new ATOM 644 N THR A 49 -1.094 8.153 0.612 1.00 0.00 N ATOM 645 CA THR A 49 -2.336 7.590 1.116 1.00 0.00 C ATOM 646 C THR A 49 -2.927 6.610 0.101 1.00 0.00 C ATOM 647 O THR A 49 -2.702 6.743 -1.101 1.00 0.00 O ATOM 648 CB THR A 49 -3.274 8.749 1.459 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.215 9.595 0.314 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.737 9.621 2.596 1.00 0.00 C ATOM 0 H THR A 49 -1.183 8.663 -0.267 1.00 0.00 H new ATOM 0 HA THR A 49 -2.169 7.009 2.023 1.00 0.00 H new ATOM 0 HB THR A 49 -4.252 8.354 1.736 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.796 10.372 0.451 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.441 10.428 2.799 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.613 9.014 3.493 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.774 10.043 2.307 1.00 0.00 H new ATOM 658 N LEU A 50 -3.671 5.646 0.622 1.00 0.00 N ATOM 659 CA LEU A 50 -4.297 4.643 -0.223 1.00 0.00 C ATOM 660 C LEU A 50 -5.604 5.202 -0.789 1.00 0.00 C ATOM 661 O LEU A 50 -6.519 5.532 -0.036 1.00 0.00 O ATOM 662 CB LEU A 50 -4.470 3.329 0.542 1.00 0.00 C ATOM 663 CG LEU A 50 -4.878 2.115 -0.294 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.809 1.021 -0.230 1.00 0.00 C ATOM 665 CD2 LEU A 50 -6.254 1.596 0.128 1.00 0.00 C ATOM 0 H LEU A 50 -3.855 5.538 1.619 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.656 4.408 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.531 3.099 1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.220 3.480 1.318 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.957 2.428 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.124 0.169 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.867 1.410 -0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.674 0.704 0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.520 0.733 -0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.226 1.304 1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.997 2.381 -0.011 1.00 0.00 H new ATOM 676 N SER A 51 -5.650 5.291 -2.110 1.00 0.00 N ATOM 677 CA SER A 51 -6.830 5.804 -2.785 1.00 0.00 C ATOM 678 C SER A 51 -7.945 4.757 -2.756 1.00 0.00 C ATOM 679 O SER A 51 -9.095 5.079 -2.461 1.00 0.00 O ATOM 680 CB SER A 51 -6.510 6.200 -4.228 1.00 0.00 C ATOM 681 OG SER A 51 -6.808 7.570 -4.483 1.00 0.00 O ATOM 0 H SER A 51 -4.889 5.016 -2.731 1.00 0.00 H new ATOM 0 HA SER A 51 -7.165 6.697 -2.258 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.455 6.015 -4.430 1.00 0.00 H new ATOM 0 HB3 SER A 51 -7.080 5.571 -4.912 1.00 0.00 H new ATOM 0 HG SER A 51 -6.589 7.785 -5.414 1.00 0.00 H new ATOM 686 N HIS A 52 -7.567 3.526 -3.068 1.00 0.00 N ATOM 687 CA HIS A 52 -8.521 2.431 -3.081 1.00 0.00 C ATOM 688 C HIS A 52 -7.775 1.102 -3.223 1.00 0.00 C ATOM 689 O HIS A 52 -6.549 1.082 -3.320 1.00 0.00 O ATOM 690 CB HIS A 52 -9.572 2.640 -4.173 1.00 0.00 C ATOM 691 CG HIS A 52 -9.040 2.476 -5.577 1.00 0.00 C ATOM 692 ND1 HIS A 52 -9.158 1.296 -6.290 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.389 3.355 -6.392 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.598 1.468 -7.479 1.00 0.00 C ATOM 695 NE2 HIS A 52 -8.122 2.744 -7.539 1.00 0.00 N ATOM 0 H HIS A 52 -6.613 3.263 -3.314 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.063 2.405 -2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.387 1.932 -4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.994 3.640 -4.070 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.601 0.439 -5.957 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.134 4.375 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.531 0.728 -8.262 1.00 0.00 H new ATOM 703 N PHE A 53 -8.547 0.025 -3.229 1.00 0.00 N ATOM 704 CA PHE A 53 -7.975 -1.304 -3.357 1.00 0.00 C ATOM 705 C PHE A 53 -8.052 -1.798 -4.803 1.00 0.00 C ATOM 706 O PHE A 53 -8.661 -1.149 -5.653 1.00 0.00 O ATOM 707 CB PHE A 53 -8.802 -2.235 -2.468 1.00 0.00 C ATOM 708 CG PHE A 53 -8.288 -2.342 -1.031 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.236 -3.155 -0.745 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.883 -1.625 -0.041 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.758 -3.255 0.589 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.406 -1.725 1.293 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.353 -2.538 1.580 1.00 0.00 C ATOM 0 H PHE A 53 -9.564 0.046 -3.147 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.926 -1.287 -3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.833 -1.881 -2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.814 -3.230 -2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.764 -3.725 -1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.718 -0.979 -0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.922 -3.900 0.816 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.879 -1.156 2.080 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.990 -2.614 2.594 1.00 0.00 H new ATOM 722 N GLY A 54 -7.427 -2.942 -5.039 1.00 0.00 N ATOM 723 CA GLY A 54 -7.417 -3.530 -6.368 1.00 0.00 C ATOM 724 C GLY A 54 -6.768 -2.585 -7.381 1.00 0.00 C ATOM 725 O GLY A 54 -6.742 -1.373 -7.176 1.00 0.00 O ATOM 0 H GLY A 54 -6.924 -3.478 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.874 -4.475 -6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.438 -3.755 -6.678 1.00 0.00 H new ATOM 729 N LYS A 55 -6.258 -3.177 -8.451 1.00 0.00 N ATOM 730 CA LYS A 55 -5.610 -2.403 -9.496 1.00 0.00 C ATOM 731 C LYS A 55 -6.405 -1.119 -9.742 1.00 0.00 C ATOM 732 O LYS A 55 -7.634 -1.124 -9.682 1.00 0.00 O ATOM 733 CB LYS A 55 -5.416 -3.256 -10.752 1.00 0.00 C ATOM 734 CG LYS A 55 -3.934 -3.373 -11.111 1.00 0.00 C ATOM 735 CD LYS A 55 -3.618 -4.754 -11.691 1.00 0.00 C ATOM 736 CE LYS A 55 -2.710 -4.639 -12.917 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.930 -5.781 -13.833 1.00 0.00 N ATOM 0 H LYS A 55 -6.280 -4.183 -8.617 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.610 -2.104 -9.183 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.834 -4.249 -10.589 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.962 -2.813 -11.585 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.669 -2.602 -11.834 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.326 -3.200 -10.223 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.134 -5.369 -10.932 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.545 -5.258 -11.966 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.910 -3.703 -13.439 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.667 -4.613 -12.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.306 -5.688 -14.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.717 -6.670 -13.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.922 -5.789 -14.147 1.00 0.00 H new ATOM 747 N CYS A 56 -5.671 -0.050 -10.013 1.00 0.00 N ATOM 748 CA CYS A 56 -6.292 1.239 -10.267 1.00 0.00 C ATOM 749 C CYS A 56 -7.331 1.061 -11.377 1.00 0.00 C ATOM 750 O CYS A 56 -8.531 1.027 -11.109 1.00 0.00 O ATOM 751 CB CYS A 56 -5.255 2.307 -10.623 1.00 0.00 C ATOM 752 SG CYS A 56 -5.496 3.917 -9.788 1.00 0.00 S ATOM 0 H CYS A 56 -4.652 -0.050 -10.062 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.785 1.592 -9.361 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.264 1.929 -10.373 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.273 2.466 -11.701 1.00 0.00 H new