USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 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 24 LYS NZ :NH3+ -150:sc= -0.0513 (180deg=-1.98!) USER MOD Set 1.2: A 25 ASN : amide:sc= -0.426 X(o=-0.48,f=-0.14) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.014 USER MOD Single : A 7 ASN : amide:sc= -0.412 K(o=-0.41,f=-1.4) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 15:sc= 0.876 USER MOD Single : A 23 LYS NZ :NH3+ 138:sc= -2.76! (180deg=-6.69!) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 31 ASN : amide:sc= -3.1 K(o=-3.1,f=-7.3!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00718 USER MOD Single : A 37 LYS NZ :NH3+ -132:sc= -1.32 (180deg=-4.97!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 18:sc= 0.691 USER MOD Single : A 43 SER OG : rot 180:sc= -1.9! USER MOD Single : A 47 THR OG1 : rot 125:sc= 0.179 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -3.490 9.660 -3.305 1.00 0.00 N ATOM 53 CA CYS A 4 -2.327 10.598 -3.197 1.00 0.00 C ATOM 54 C CYS A 4 -1.723 10.947 -4.572 1.00 0.00 C ATOM 55 O CYS A 4 -2.326 10.712 -5.601 1.00 0.00 O ATOM 56 CB CYS A 4 -1.284 9.922 -2.277 1.00 0.00 C ATOM 57 SG CYS A 4 -1.434 10.272 -0.509 1.00 0.00 S ATOM 0 HA CYS A 4 -2.656 11.549 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.349 8.843 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.290 10.227 -2.604 1.00 0.00 H new ATOM 62 N THR A 5 -0.537 11.504 -4.529 1.00 0.00 N ATOM 63 CA THR A 5 0.229 11.923 -5.740 1.00 0.00 C ATOM 64 C THR A 5 0.603 10.735 -6.661 1.00 0.00 C ATOM 65 O THR A 5 1.334 10.906 -7.616 1.00 0.00 O ATOM 66 CB THR A 5 1.483 12.657 -5.217 1.00 0.00 C ATOM 67 OG1 THR A 5 0.980 13.635 -4.317 1.00 0.00 O ATOM 68 CG2 THR A 5 2.149 13.510 -6.289 1.00 0.00 C ATOM 0 H THR A 5 -0.047 11.693 -3.655 1.00 0.00 H new ATOM 0 HA THR A 5 -0.382 12.571 -6.368 1.00 0.00 H new ATOM 0 HB THR A 5 2.181 11.917 -4.825 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.726 14.146 -3.939 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.025 14.004 -5.869 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.454 12.876 -7.121 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.445 14.262 -6.645 1.00 0.00 H new ATOM 76 N LEU A 6 0.090 9.568 -6.345 1.00 0.00 N ATOM 77 CA LEU A 6 0.346 8.315 -7.129 1.00 0.00 C ATOM 78 C LEU A 6 1.811 7.861 -7.056 1.00 0.00 C ATOM 79 O LEU A 6 2.198 6.924 -7.729 1.00 0.00 O ATOM 80 CB LEU A 6 -0.059 8.540 -8.621 1.00 0.00 C ATOM 81 CG LEU A 6 -1.514 9.091 -8.736 1.00 0.00 C ATOM 82 CD1 LEU A 6 -1.848 9.308 -10.225 1.00 0.00 C ATOM 83 CD2 LEU A 6 -2.537 8.100 -8.128 1.00 0.00 C ATOM 0 H LEU A 6 -0.522 9.428 -5.541 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.260 7.525 -6.684 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.635 9.239 -9.087 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.021 7.600 -9.167 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.575 10.030 -8.186 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.863 9.693 -10.318 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.147 10.024 -10.654 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.770 8.360 -10.757 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.542 8.511 -8.223 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.482 7.149 -8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.308 7.941 -7.074 1.00 0.00 H new ATOM 95 N ASN A 7 2.581 8.539 -6.239 1.00 0.00 N ATOM 96 CA ASN A 7 4.013 8.211 -6.065 1.00 0.00 C ATOM 97 C ASN A 7 4.180 6.808 -5.464 1.00 0.00 C ATOM 98 O ASN A 7 3.209 6.142 -5.164 1.00 0.00 O ATOM 99 CB ASN A 7 4.652 9.278 -5.142 1.00 0.00 C ATOM 100 CG ASN A 7 4.492 10.688 -5.740 1.00 0.00 C ATOM 101 OD1 ASN A 7 4.172 10.872 -6.899 1.00 0.00 O ATOM 102 ND2 ASN A 7 4.706 11.719 -4.970 1.00 0.00 N ATOM 0 H ASN A 7 2.258 9.325 -5.675 1.00 0.00 H new ATOM 0 HA ASN A 7 4.511 8.214 -7.035 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.184 9.241 -4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.710 9.056 -5.001 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.604 12.663 -5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.975 11.581 -3.996 1.00 0.00 H new ATOM 109 N CYS A 8 5.413 6.411 -5.308 1.00 0.00 N ATOM 110 CA CYS A 8 5.738 5.067 -4.737 1.00 0.00 C ATOM 111 C CYS A 8 6.242 5.138 -3.295 1.00 0.00 C ATOM 112 O CYS A 8 7.112 5.929 -2.982 1.00 0.00 O ATOM 113 CB CYS A 8 6.802 4.411 -5.619 1.00 0.00 C ATOM 114 SG CYS A 8 7.042 5.082 -7.281 1.00 0.00 S ATOM 0 H CYS A 8 6.228 6.972 -5.557 1.00 0.00 H new ATOM 0 HA CYS A 8 4.820 4.480 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.755 4.467 -5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.553 3.354 -5.716 1.00 0.00 H new ATOM 119 N ASP A 9 5.670 4.303 -2.462 1.00 0.00 N ATOM 120 CA ASP A 9 6.066 4.260 -1.028 1.00 0.00 C ATOM 121 C ASP A 9 7.089 3.110 -0.896 1.00 0.00 C ATOM 122 O ASP A 9 6.788 2.005 -1.304 1.00 0.00 O ATOM 123 CB ASP A 9 4.805 3.997 -0.198 1.00 0.00 C ATOM 124 CG ASP A 9 5.160 3.838 1.289 1.00 0.00 C ATOM 125 OD1 ASP A 9 5.612 2.755 1.617 1.00 0.00 O ATOM 126 OD2 ASP A 9 4.963 4.801 2.011 1.00 0.00 O ATOM 0 H ASP A 9 4.937 3.643 -2.722 1.00 0.00 H new ATOM 0 HA ASP A 9 6.513 5.189 -0.676 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.102 4.820 -0.324 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.308 3.096 -0.557 1.00 0.00 H new ATOM 131 N PRO A 10 8.253 3.376 -0.337 1.00 0.00 N ATOM 132 CA PRO A 10 9.419 2.439 -0.403 1.00 0.00 C ATOM 133 C PRO A 10 9.061 1.049 0.132 1.00 0.00 C ATOM 134 O PRO A 10 9.563 0.042 -0.330 1.00 0.00 O ATOM 135 CB PRO A 10 10.533 3.101 0.413 1.00 0.00 C ATOM 136 CG PRO A 10 9.927 4.345 1.087 1.00 0.00 C ATOM 137 CD PRO A 10 8.566 4.618 0.432 1.00 0.00 C ATOM 0 HA PRO A 10 9.736 2.272 -1.432 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.924 2.411 1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 10 11.367 3.380 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.809 4.180 2.158 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.587 5.204 0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.801 4.822 1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.610 5.488 -0.223 1.00 0.00 H new ATOM 145 N ARG A 11 8.189 1.065 1.101 1.00 0.00 N ATOM 146 CA ARG A 11 7.707 -0.177 1.757 1.00 0.00 C ATOM 147 C ARG A 11 6.661 -0.862 0.863 1.00 0.00 C ATOM 148 O ARG A 11 6.608 -2.074 0.832 1.00 0.00 O ATOM 149 CB ARG A 11 7.150 0.271 3.119 1.00 0.00 C ATOM 150 CG ARG A 11 6.165 -0.731 3.754 1.00 0.00 C ATOM 151 CD ARG A 11 5.199 0.080 4.624 1.00 0.00 C ATOM 152 NE ARG A 11 4.453 1.014 3.718 1.00 0.00 N ATOM 153 CZ ARG A 11 3.661 1.949 4.178 1.00 0.00 C ATOM 154 NH1 ARG A 11 3.489 2.101 5.464 1.00 0.00 N ATOM 155 NH2 ARG A 11 3.058 2.716 3.312 1.00 0.00 N ATOM 0 H ARG A 11 7.778 1.920 1.476 1.00 0.00 H new ATOM 0 HA ARG A 11 8.490 -0.920 1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.982 0.432 3.805 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.648 1.231 2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.623 -1.279 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.698 -1.468 4.354 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.508 -0.580 5.147 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.745 0.638 5.385 1.00 0.00 H new ATOM 0 HE ARG A 11 4.567 0.917 2.709 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.974 1.488 6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.870 2.833 5.813 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.211 2.576 2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.433 3.455 3.634 1.00 0.00 H new ATOM 169 N ILE A 12 5.872 -0.081 0.161 1.00 0.00 N ATOM 170 CA ILE A 12 4.817 -0.654 -0.740 1.00 0.00 C ATOM 171 C ILE A 12 5.445 -1.236 -2.017 1.00 0.00 C ATOM 172 O ILE A 12 6.464 -0.764 -2.484 1.00 0.00 O ATOM 173 CB ILE A 12 3.799 0.468 -1.135 1.00 0.00 C ATOM 174 CG1 ILE A 12 3.052 1.051 0.103 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.768 -0.037 -2.191 1.00 0.00 C ATOM 176 CD1 ILE A 12 2.071 0.058 0.717 1.00 0.00 C ATOM 0 H ILE A 12 5.914 0.938 0.174 1.00 0.00 H new ATOM 0 HA ILE A 12 4.305 -1.453 -0.204 1.00 0.00 H new ATOM 0 HB ILE A 12 4.388 1.270 -1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.782 1.348 0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.514 1.952 -0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.078 0.769 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.295 -0.355 -3.091 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.210 -0.879 -1.781 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.579 0.516 1.575 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.322 -0.220 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.610 -0.833 1.040 1.00 0.00 H new ATOM 188 N ALA A 13 4.793 -2.253 -2.524 1.00 0.00 N ATOM 189 CA ALA A 13 5.248 -2.943 -3.768 1.00 0.00 C ATOM 190 C ALA A 13 4.104 -2.863 -4.761 1.00 0.00 C ATOM 191 O ALA A 13 4.246 -2.314 -5.836 1.00 0.00 O ATOM 192 CB ALA A 13 5.553 -4.399 -3.480 1.00 0.00 C ATOM 0 H ALA A 13 3.943 -2.642 -2.116 1.00 0.00 H new ATOM 0 HA ALA A 13 6.152 -2.473 -4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.883 -4.890 -4.396 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.340 -4.464 -2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.655 -4.892 -3.108 1.00 0.00 H new ATOM 198 N TYR A 14 2.992 -3.422 -4.359 1.00 0.00 N ATOM 199 CA TYR A 14 1.792 -3.406 -5.255 1.00 0.00 C ATOM 200 C TYR A 14 0.549 -3.775 -4.462 1.00 0.00 C ATOM 201 O TYR A 14 0.597 -3.827 -3.250 1.00 0.00 O ATOM 202 CB TYR A 14 2.005 -4.413 -6.421 1.00 0.00 C ATOM 203 CG TYR A 14 2.086 -5.860 -5.937 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.260 -6.364 -5.426 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.977 -6.678 -6.013 1.00 0.00 C ATOM 206 CE1 TYR A 14 3.329 -7.667 -4.996 1.00 0.00 C ATOM 207 CE2 TYR A 14 1.046 -7.982 -5.583 1.00 0.00 C ATOM 208 CZ TYR A 14 2.221 -8.489 -5.071 1.00 0.00 C ATOM 209 OH TYR A 14 2.289 -9.798 -4.640 1.00 0.00 O ATOM 0 H TYR A 14 2.861 -3.885 -3.460 1.00 0.00 H new ATOM 0 HA TYR A 14 1.658 -2.405 -5.666 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.186 -4.317 -7.134 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.922 -4.159 -6.953 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.133 -5.731 -5.363 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.051 -6.292 -6.412 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.256 -8.051 -4.597 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.173 -8.614 -5.647 1.00 0.00 H new ATOM 0 HH TYR A 14 1.418 -10.229 -4.765 1.00 0.00 H new ATOM 219 N GLY A 15 -0.523 -4.018 -5.171 1.00 0.00 N ATOM 220 CA GLY A 15 -1.798 -4.391 -4.498 1.00 0.00 C ATOM 221 C GLY A 15 -2.748 -5.123 -5.436 1.00 0.00 C ATOM 222 O GLY A 15 -2.512 -5.212 -6.625 1.00 0.00 O ATOM 0 H GLY A 15 -0.568 -3.973 -6.189 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.581 -5.023 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.284 -3.492 -4.120 1.00 0.00 H new ATOM 226 N VAL A 16 -3.803 -5.627 -4.848 1.00 0.00 N ATOM 227 CA VAL A 16 -4.841 -6.375 -5.629 1.00 0.00 C ATOM 228 C VAL A 16 -6.206 -5.788 -5.254 1.00 0.00 C ATOM 229 O VAL A 16 -6.527 -5.675 -4.089 1.00 0.00 O ATOM 230 CB VAL A 16 -4.760 -7.888 -5.260 1.00 0.00 C ATOM 231 CG1 VAL A 16 -6.008 -8.652 -5.771 1.00 0.00 C ATOM 232 CG2 VAL A 16 -3.496 -8.508 -5.894 1.00 0.00 C ATOM 0 H VAL A 16 -3.994 -5.552 -3.849 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.684 -6.280 -6.704 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.717 -7.972 -4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.926 -9.705 -5.501 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.904 -8.229 -5.317 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.072 -8.560 -6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.440 -9.565 -5.635 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.543 -8.401 -6.978 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.611 -7.995 -5.517 1.00 0.00 H new ATOM 242 N CYS A 17 -6.969 -5.432 -6.253 1.00 0.00 N ATOM 243 CA CYS A 17 -8.326 -4.843 -6.018 1.00 0.00 C ATOM 244 C CYS A 17 -9.472 -5.835 -6.320 1.00 0.00 C ATOM 245 O CYS A 17 -9.252 -6.839 -6.968 1.00 0.00 O ATOM 246 CB CYS A 17 -8.415 -3.596 -6.899 1.00 0.00 C ATOM 247 SG CYS A 17 -7.222 -2.281 -6.553 1.00 0.00 S ATOM 0 H CYS A 17 -6.709 -5.524 -7.235 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.447 -4.593 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.294 -3.902 -7.938 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.418 -3.181 -6.804 1.00 0.00 H new ATOM 252 N PRO A 18 -10.666 -5.547 -5.843 1.00 0.00 N ATOM 253 CA PRO A 18 -11.889 -6.320 -6.222 1.00 0.00 C ATOM 254 C PRO A 18 -12.081 -6.334 -7.750 1.00 0.00 C ATOM 255 O PRO A 18 -12.231 -5.295 -8.364 1.00 0.00 O ATOM 256 CB PRO A 18 -13.053 -5.642 -5.488 1.00 0.00 C ATOM 257 CG PRO A 18 -12.443 -4.626 -4.506 1.00 0.00 C ATOM 258 CD PRO A 18 -10.964 -4.444 -4.874 1.00 0.00 C ATOM 0 HA PRO A 18 -11.816 -7.369 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.715 -5.143 -6.195 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.653 -6.379 -4.955 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.971 -3.674 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.540 -4.981 -3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.786 -3.466 -5.322 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.327 -4.511 -3.992 1.00 0.00 H new ATOM 266 N ARG A 19 -12.066 -7.526 -8.300 1.00 0.00 N ATOM 267 CA ARG A 19 -12.236 -7.746 -9.778 1.00 0.00 C ATOM 268 C ARG A 19 -11.350 -6.792 -10.593 1.00 0.00 C ATOM 269 O ARG A 19 -11.779 -6.064 -11.467 1.00 0.00 O ATOM 270 CB ARG A 19 -13.727 -7.553 -10.122 1.00 0.00 C ATOM 271 CG ARG A 19 -14.389 -8.934 -10.064 1.00 0.00 C ATOM 272 CD ARG A 19 -15.811 -8.820 -10.574 1.00 0.00 C ATOM 273 NE ARG A 19 -16.595 -7.940 -9.652 1.00 0.00 N ATOM 274 CZ ARG A 19 -17.840 -7.623 -9.905 1.00 0.00 C ATOM 275 NH1 ARG A 19 -18.436 -8.073 -10.978 1.00 0.00 N ATOM 276 NH2 ARG A 19 -18.461 -6.852 -9.056 1.00 0.00 N ATOM 0 H ARG A 19 -11.939 -8.387 -7.768 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.922 -8.757 -10.038 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -14.199 -6.870 -9.416 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.839 -7.114 -11.113 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.828 -9.646 -10.669 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.385 -9.311 -9.041 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.816 -8.407 -11.583 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -16.270 -9.807 -10.632 1.00 0.00 H new ATOM 0 HE ARG A 19 -16.150 -7.579 -8.808 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.931 -8.677 -11.627 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -19.406 -7.820 -11.166 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.976 -6.515 -8.224 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -19.431 -6.586 -9.224 1.00 0.00 H new ATOM 290 N SER A 20 -10.108 -6.887 -10.217 1.00 0.00 N ATOM 291 CA SER A 20 -8.969 -6.107 -10.785 1.00 0.00 C ATOM 292 C SER A 20 -7.744 -6.627 -10.032 1.00 0.00 C ATOM 293 O SER A 20 -7.587 -6.372 -8.855 1.00 0.00 O ATOM 294 CB SER A 20 -9.133 -4.588 -10.512 1.00 0.00 C ATOM 295 OG SER A 20 -10.105 -4.128 -11.439 1.00 0.00 O ATOM 0 H SER A 20 -9.815 -7.527 -9.479 1.00 0.00 H new ATOM 0 HA SER A 20 -8.899 -6.227 -11.866 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.456 -4.408 -9.486 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.187 -4.063 -10.645 1.00 0.00 H new ATOM 0 HG SER A 20 -10.577 -4.895 -11.825 1.00 0.00 H new ATOM 301 N GLU A 21 -6.898 -7.338 -10.726 1.00 0.00 N ATOM 302 CA GLU A 21 -5.679 -7.892 -10.079 1.00 0.00 C ATOM 303 C GLU A 21 -4.661 -6.788 -9.780 1.00 0.00 C ATOM 304 O GLU A 21 -3.867 -6.927 -8.871 1.00 0.00 O ATOM 305 CB GLU A 21 -5.047 -8.934 -11.011 1.00 0.00 C ATOM 306 CG GLU A 21 -6.037 -10.087 -11.272 1.00 0.00 C ATOM 307 CD GLU A 21 -5.359 -11.123 -12.185 1.00 0.00 C ATOM 308 OE1 GLU A 21 -5.489 -10.959 -13.388 1.00 0.00 O ATOM 309 OE2 GLU A 21 -4.747 -12.022 -11.629 1.00 0.00 O ATOM 0 H GLU A 21 -7.001 -7.559 -11.717 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.966 -8.354 -9.134 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.766 -8.466 -11.954 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.133 -9.325 -10.565 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.334 -10.550 -10.331 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.945 -9.707 -11.741 1.00 0.00 H new ATOM 316 N GLU A 22 -4.719 -5.728 -10.551 1.00 0.00 N ATOM 317 CA GLU A 22 -3.790 -4.568 -10.371 1.00 0.00 C ATOM 318 C GLU A 22 -2.313 -5.016 -10.282 1.00 0.00 C ATOM 319 O GLU A 22 -1.764 -5.139 -9.206 1.00 0.00 O ATOM 320 CB GLU A 22 -4.275 -3.820 -9.084 1.00 0.00 C ATOM 321 CG GLU A 22 -3.351 -2.643 -8.690 1.00 0.00 C ATOM 322 CD GLU A 22 -3.948 -1.932 -7.460 1.00 0.00 C ATOM 323 OE1 GLU A 22 -3.923 -2.543 -6.402 1.00 0.00 O ATOM 324 OE2 GLU A 22 -4.397 -0.812 -7.644 1.00 0.00 O ATOM 0 H GLU A 22 -5.387 -5.617 -11.314 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.818 -3.902 -11.233 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.285 -3.444 -9.247 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.328 -4.527 -8.256 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.349 -3.009 -8.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.256 -1.944 -9.521 1.00 0.00 H new ATOM 331 N LYS A 23 -1.740 -5.252 -11.440 1.00 0.00 N ATOM 332 CA LYS A 23 -0.328 -5.690 -11.620 1.00 0.00 C ATOM 333 C LYS A 23 0.302 -6.393 -10.399 1.00 0.00 C ATOM 334 O LYS A 23 0.909 -5.754 -9.558 1.00 0.00 O ATOM 335 CB LYS A 23 0.414 -4.422 -12.030 1.00 0.00 C ATOM 336 CG LYS A 23 0.476 -4.312 -13.573 1.00 0.00 C ATOM 337 CD LYS A 23 1.236 -3.039 -14.039 1.00 0.00 C ATOM 338 CE LYS A 23 0.427 -1.739 -13.797 1.00 0.00 C ATOM 339 NZ LYS A 23 0.317 -1.420 -12.345 1.00 0.00 N ATOM 0 H LYS A 23 -2.238 -5.148 -12.324 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.265 -6.475 -12.374 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.089 -3.548 -11.616 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.423 -4.434 -11.618 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.967 -5.196 -13.979 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.537 -4.297 -13.976 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.187 -2.974 -13.510 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.467 -3.126 -15.101 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.907 -0.910 -14.316 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.571 -1.847 -14.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.457 -0.399 -12.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.626 -1.692 -12.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.043 -1.946 -11.818 1.00 0.00 H new ATOM 353 N LYS A 24 0.136 -7.689 -10.344 1.00 0.00 N ATOM 354 CA LYS A 24 0.696 -8.490 -9.205 1.00 0.00 C ATOM 355 C LYS A 24 1.721 -9.486 -9.755 1.00 0.00 C ATOM 356 O LYS A 24 1.639 -10.677 -9.527 1.00 0.00 O ATOM 357 CB LYS A 24 -0.483 -9.244 -8.474 1.00 0.00 C ATOM 358 CG LYS A 24 -1.775 -9.329 -9.341 1.00 0.00 C ATOM 359 CD LYS A 24 -1.592 -10.235 -10.602 1.00 0.00 C ATOM 360 CE LYS A 24 -1.822 -11.730 -10.278 1.00 0.00 C ATOM 361 NZ LYS A 24 -0.783 -12.265 -9.358 1.00 0.00 N ATOM 0 H LYS A 24 -0.367 -8.235 -11.043 1.00 0.00 H new ATOM 0 HA LYS A 24 1.191 -7.837 -8.486 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.158 -10.252 -8.215 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.711 -8.732 -7.539 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.591 -9.719 -8.733 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.063 -8.326 -9.657 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.289 -9.921 -11.379 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.587 -10.101 -11.002 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.806 -11.856 -9.827 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.819 -12.306 -11.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.639 -13.277 -9.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.110 -11.754 -9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.093 -12.138 -8.373 1.00 0.00 H new ATOM 375 N ASN A 25 2.675 -8.949 -10.470 1.00 0.00 N ATOM 376 CA ASN A 25 3.738 -9.816 -11.067 1.00 0.00 C ATOM 377 C ASN A 25 5.008 -9.044 -11.444 1.00 0.00 C ATOM 378 O ASN A 25 5.847 -9.557 -12.161 1.00 0.00 O ATOM 379 CB ASN A 25 3.135 -10.518 -12.321 1.00 0.00 C ATOM 380 CG ASN A 25 2.807 -11.980 -11.993 1.00 0.00 C ATOM 381 OD1 ASN A 25 3.671 -12.832 -11.959 1.00 0.00 O ATOM 382 ND2 ASN A 25 1.568 -12.310 -11.744 1.00 0.00 N ATOM 0 H ASN A 25 2.765 -7.952 -10.667 1.00 0.00 H new ATOM 0 HA ASN A 25 4.048 -10.544 -10.317 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.233 -9.997 -12.642 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.842 -10.472 -13.150 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.332 -13.278 -11.523 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.836 -11.600 -11.770 1.00 0.00 H new ATOM 389 N ASP A 26 5.120 -7.838 -10.947 1.00 0.00 N ATOM 390 CA ASP A 26 6.328 -7.000 -11.253 1.00 0.00 C ATOM 391 C ASP A 26 6.355 -5.688 -10.448 1.00 0.00 C ATOM 392 O ASP A 26 6.668 -4.639 -10.976 1.00 0.00 O ATOM 393 CB ASP A 26 6.340 -6.700 -12.795 1.00 0.00 C ATOM 394 CG ASP A 26 7.693 -7.136 -13.379 1.00 0.00 C ATOM 395 OD1 ASP A 26 8.616 -6.347 -13.247 1.00 0.00 O ATOM 396 OD2 ASP A 26 7.730 -8.229 -13.921 1.00 0.00 O ATOM 0 H ASP A 26 4.429 -7.394 -10.342 1.00 0.00 H new ATOM 0 HA ASP A 26 7.220 -7.555 -10.961 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.528 -7.233 -13.289 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.178 -5.637 -12.973 1.00 0.00 H new ATOM 401 N ARG A 27 6.027 -5.830 -9.185 1.00 0.00 N ATOM 402 CA ARG A 27 5.973 -4.727 -8.167 1.00 0.00 C ATOM 403 C ARG A 27 5.766 -3.316 -8.752 1.00 0.00 C ATOM 404 O ARG A 27 6.655 -2.718 -9.323 1.00 0.00 O ATOM 405 CB ARG A 27 7.296 -4.849 -7.324 1.00 0.00 C ATOM 406 CG ARG A 27 7.610 -3.626 -6.399 1.00 0.00 C ATOM 407 CD ARG A 27 8.931 -2.901 -6.770 1.00 0.00 C ATOM 408 NE ARG A 27 8.785 -2.143 -8.050 1.00 0.00 N ATOM 409 CZ ARG A 27 8.546 -0.853 -8.080 1.00 0.00 C ATOM 410 NH1 ARG A 27 8.423 -0.158 -6.980 1.00 0.00 N ATOM 411 NH2 ARG A 27 8.433 -0.285 -9.247 1.00 0.00 N ATOM 0 H ARG A 27 5.776 -6.737 -8.792 1.00 0.00 H new ATOM 0 HA ARG A 27 5.087 -4.851 -7.544 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.233 -5.745 -6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.132 -4.991 -8.008 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.785 -2.915 -6.455 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.668 -3.966 -5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.212 -2.218 -5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.736 -3.630 -6.865 1.00 0.00 H new ATOM 0 HE ARG A 27 8.874 -2.647 -8.932 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.513 -0.617 -6.074 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.237 0.844 -7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.530 -0.841 -10.096 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.247 0.716 -9.311 1.00 0.00 H new ATOM 425 N ILE A 28 4.564 -2.828 -8.588 1.00 0.00 N ATOM 426 CA ILE A 28 4.176 -1.483 -9.084 1.00 0.00 C ATOM 427 C ILE A 28 4.953 -0.435 -8.253 1.00 0.00 C ATOM 428 O ILE A 28 5.737 -0.776 -7.388 1.00 0.00 O ATOM 429 CB ILE A 28 2.637 -1.316 -8.910 1.00 0.00 C ATOM 430 CG1 ILE A 28 1.856 -2.635 -9.269 1.00 0.00 C ATOM 431 CG2 ILE A 28 2.124 -0.257 -9.900 1.00 0.00 C ATOM 432 CD1 ILE A 28 0.406 -2.575 -8.753 1.00 0.00 C ATOM 0 H ILE A 28 3.813 -3.328 -8.113 1.00 0.00 H new ATOM 0 HA ILE A 28 4.417 -1.353 -10.139 1.00 0.00 H new ATOM 0 HB ILE A 28 2.469 -1.044 -7.868 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.856 -2.779 -10.349 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.366 -3.494 -8.833 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.047 -0.138 -9.780 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.618 0.694 -9.703 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.343 -0.576 -10.919 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.112 -3.498 -9.014 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.410 -2.455 -7.670 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.108 -1.729 -9.210 1.00 0.00 H new ATOM 444 N CYS A 29 4.710 0.811 -8.538 1.00 0.00 N ATOM 445 CA CYS A 29 5.385 1.933 -7.824 1.00 0.00 C ATOM 446 C CYS A 29 4.240 2.845 -7.332 1.00 0.00 C ATOM 447 O CYS A 29 3.985 3.896 -7.891 1.00 0.00 O ATOM 448 CB CYS A 29 6.312 2.596 -8.866 1.00 0.00 C ATOM 449 SG CYS A 29 7.773 3.498 -8.296 1.00 0.00 S ATOM 0 H CYS A 29 4.052 1.109 -9.258 1.00 0.00 H new ATOM 0 HA CYS A 29 5.996 1.658 -6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.652 1.816 -9.547 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.706 3.288 -9.452 1.00 0.00 H new ATOM 454 N THR A 30 3.584 2.400 -6.284 1.00 0.00 N ATOM 455 CA THR A 30 2.438 3.171 -5.693 1.00 0.00 C ATOM 456 C THR A 30 2.499 3.261 -4.149 1.00 0.00 C ATOM 457 O THR A 30 3.369 2.690 -3.518 1.00 0.00 O ATOM 458 CB THR A 30 1.134 2.463 -6.177 1.00 0.00 C ATOM 459 OG1 THR A 30 0.048 3.238 -5.686 1.00 0.00 O ATOM 460 CG2 THR A 30 0.947 1.073 -5.524 1.00 0.00 C ATOM 0 H THR A 30 3.796 1.524 -5.806 1.00 0.00 H new ATOM 0 HA THR A 30 2.476 4.207 -6.028 1.00 0.00 H new ATOM 0 HB THR A 30 1.184 2.362 -7.261 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.798 2.831 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.027 0.619 -5.891 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.793 0.435 -5.779 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.889 1.184 -4.441 1.00 0.00 H new ATOM 468 N ASN A 31 1.555 3.996 -3.611 1.00 0.00 N ATOM 469 CA ASN A 31 1.425 4.215 -2.131 1.00 0.00 C ATOM 470 C ASN A 31 0.094 3.593 -1.672 1.00 0.00 C ATOM 471 O ASN A 31 -0.731 3.234 -2.491 1.00 0.00 O ATOM 472 CB ASN A 31 1.369 5.718 -1.795 1.00 0.00 C ATOM 473 CG ASN A 31 2.522 6.498 -2.403 1.00 0.00 C ATOM 474 OD1 ASN A 31 3.660 6.081 -2.401 1.00 0.00 O ATOM 475 ND2 ASN A 31 2.256 7.654 -2.936 1.00 0.00 N ATOM 0 H ASN A 31 0.839 4.473 -4.159 1.00 0.00 H new ATOM 0 HA ASN A 31 2.285 3.766 -1.635 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.427 6.132 -2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.381 5.845 -0.712 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.005 8.208 -3.352 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.299 8.006 -2.938 1.00 0.00 H new ATOM 482 N CYS A 32 -0.078 3.482 -0.376 1.00 0.00 N ATOM 483 CA CYS A 32 -1.348 2.900 0.167 1.00 0.00 C ATOM 484 C CYS A 32 -2.461 3.930 -0.093 1.00 0.00 C ATOM 485 O CYS A 32 -3.568 3.592 -0.468 1.00 0.00 O ATOM 486 CB CYS A 32 -1.225 2.656 1.683 1.00 0.00 C ATOM 487 SG CYS A 32 -2.791 2.301 2.516 1.00 0.00 S ATOM 0 H CYS A 32 0.603 3.768 0.327 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.564 1.946 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.542 1.823 1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.774 3.535 2.144 1.00 0.00 H new ATOM 492 N CYS A 33 -2.094 5.169 0.127 1.00 0.00 N ATOM 493 CA CYS A 33 -3.017 6.327 -0.067 1.00 0.00 C ATOM 494 C CYS A 33 -3.366 6.473 -1.549 1.00 0.00 C ATOM 495 O CYS A 33 -4.507 6.712 -1.896 1.00 0.00 O ATOM 496 CB CYS A 33 -2.310 7.568 0.466 1.00 0.00 C ATOM 497 SG CYS A 33 -3.028 9.181 0.081 1.00 0.00 S ATOM 0 H CYS A 33 -1.161 5.432 0.444 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.954 6.180 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.250 7.479 1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.287 7.558 0.089 1.00 0.00 H new ATOM 502 N ALA A 34 -2.356 6.318 -2.369 1.00 0.00 N ATOM 503 CA ALA A 34 -2.536 6.423 -3.851 1.00 0.00 C ATOM 504 C ALA A 34 -3.537 5.343 -4.273 1.00 0.00 C ATOM 505 O ALA A 34 -4.409 5.567 -5.089 1.00 0.00 O ATOM 506 CB ALA A 34 -1.191 6.187 -4.531 1.00 0.00 C ATOM 0 H ALA A 34 -1.401 6.120 -2.070 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.905 7.408 -4.136 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.312 6.261 -5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.476 6.937 -4.193 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.823 5.194 -4.275 1.00 0.00 H new ATOM 512 N GLY A 35 -3.348 4.197 -3.668 1.00 0.00 N ATOM 513 CA GLY A 35 -4.201 3.017 -3.923 1.00 0.00 C ATOM 514 C GLY A 35 -5.663 3.276 -3.560 1.00 0.00 C ATOM 515 O GLY A 35 -5.947 4.009 -2.632 1.00 0.00 O ATOM 0 H GLY A 35 -2.608 4.035 -2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.132 2.741 -4.975 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.829 2.170 -3.347 1.00 0.00 H new ATOM 519 N THR A 36 -6.543 2.657 -4.306 1.00 0.00 N ATOM 520 CA THR A 36 -8.007 2.838 -4.049 1.00 0.00 C ATOM 521 C THR A 36 -8.439 1.984 -2.865 1.00 0.00 C ATOM 522 O THR A 36 -7.666 1.200 -2.358 1.00 0.00 O ATOM 523 CB THR A 36 -8.841 2.404 -5.261 1.00 0.00 C ATOM 524 OG1 THR A 36 -8.051 2.654 -6.416 1.00 0.00 O ATOM 525 CG2 THR A 36 -10.071 3.313 -5.474 1.00 0.00 C ATOM 0 H THR A 36 -6.313 2.035 -5.081 1.00 0.00 H new ATOM 0 HA THR A 36 -8.172 3.896 -3.847 1.00 0.00 H new ATOM 0 HB THR A 36 -9.141 1.368 -5.102 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.549 2.388 -7.217 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.632 2.968 -6.343 1.00 0.00 H new ATOM 0 HG22 THR A 36 -10.709 3.274 -4.591 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.741 4.339 -5.639 1.00 0.00 H new ATOM 533 N LYS A 37 -9.675 2.170 -2.485 1.00 0.00 N ATOM 534 CA LYS A 37 -10.269 1.425 -1.341 1.00 0.00 C ATOM 535 C LYS A 37 -10.657 0.015 -1.781 1.00 0.00 C ATOM 536 O LYS A 37 -10.763 -0.259 -2.962 1.00 0.00 O ATOM 537 CB LYS A 37 -11.471 2.321 -0.824 1.00 0.00 C ATOM 538 CG LYS A 37 -12.728 1.578 -0.269 1.00 0.00 C ATOM 539 CD LYS A 37 -13.905 1.411 -1.293 1.00 0.00 C ATOM 540 CE LYS A 37 -13.573 0.702 -2.617 1.00 0.00 C ATOM 541 NZ LYS A 37 -12.714 1.562 -3.485 1.00 0.00 N ATOM 0 H LYS A 37 -10.314 2.826 -2.934 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.576 1.264 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.091 2.975 -0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.792 2.962 -1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.424 0.590 0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.098 2.121 0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.707 0.859 -0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.296 2.401 -1.526 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.062 -0.239 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.495 0.455 -3.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.104 1.581 -4.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.691 2.528 -3.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.749 1.176 -3.510 1.00 0.00 H new ATOM 555 N GLY A 38 -10.845 -0.847 -0.814 1.00 0.00 N ATOM 556 CA GLY A 38 -11.225 -2.259 -1.116 1.00 0.00 C ATOM 557 C GLY A 38 -9.996 -3.076 -1.534 1.00 0.00 C ATOM 558 O GLY A 38 -9.949 -4.269 -1.301 1.00 0.00 O ATOM 0 H GLY A 38 -10.751 -0.631 0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.687 -2.712 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.968 -2.278 -1.913 1.00 0.00 H new ATOM 562 N CYS A 39 -9.034 -2.416 -2.138 1.00 0.00 N ATOM 563 CA CYS A 39 -7.793 -3.111 -2.589 1.00 0.00 C ATOM 564 C CYS A 39 -6.920 -3.506 -1.382 1.00 0.00 C ATOM 565 O CYS A 39 -7.175 -3.079 -0.276 1.00 0.00 O ATOM 566 CB CYS A 39 -7.044 -2.150 -3.511 1.00 0.00 C ATOM 567 SG CYS A 39 -7.927 -1.375 -4.890 1.00 0.00 S ATOM 0 H CYS A 39 -9.060 -1.416 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.040 -4.031 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.638 -1.350 -2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.195 -2.691 -3.929 1.00 0.00 H new ATOM 572 N LYS A 40 -5.923 -4.313 -1.644 1.00 0.00 N ATOM 573 CA LYS A 40 -4.965 -4.804 -0.602 1.00 0.00 C ATOM 574 C LYS A 40 -3.545 -4.604 -1.124 1.00 0.00 C ATOM 575 O LYS A 40 -3.102 -5.313 -2.004 1.00 0.00 O ATOM 576 CB LYS A 40 -5.271 -6.310 -0.298 1.00 0.00 C ATOM 577 CG LYS A 40 -5.506 -7.138 -1.583 1.00 0.00 C ATOM 578 CD LYS A 40 -5.744 -8.631 -1.253 1.00 0.00 C ATOM 579 CE LYS A 40 -7.072 -8.819 -0.492 1.00 0.00 C ATOM 580 NZ LYS A 40 -7.304 -10.268 -0.242 1.00 0.00 N ATOM 0 H LYS A 40 -5.725 -4.667 -2.580 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.071 -4.249 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.440 -6.741 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.153 -6.377 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.366 -6.741 -2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.644 -7.042 -2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.762 -9.213 -2.174 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.918 -9.011 -0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.041 -8.277 0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.897 -8.403 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.200 -10.393 0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.352 -10.774 -1.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.523 -10.652 0.327 1.00 0.00 H new ATOM 594 N TYR A 41 -2.878 -3.625 -0.556 1.00 0.00 N ATOM 595 CA TYR A 41 -1.489 -3.288 -0.945 1.00 0.00 C ATOM 596 C TYR A 41 -0.443 -3.900 -0.012 1.00 0.00 C ATOM 597 O TYR A 41 -0.453 -3.665 1.181 1.00 0.00 O ATOM 598 CB TYR A 41 -1.373 -1.767 -0.949 1.00 0.00 C ATOM 599 CG TYR A 41 -2.267 -1.201 -2.059 1.00 0.00 C ATOM 600 CD1 TYR A 41 -1.812 -1.136 -3.363 1.00 0.00 C ATOM 601 CD2 TYR A 41 -3.543 -0.760 -1.772 1.00 0.00 C ATOM 602 CE1 TYR A 41 -2.620 -0.641 -4.363 1.00 0.00 C ATOM 603 CE2 TYR A 41 -4.347 -0.265 -2.774 1.00 0.00 C ATOM 604 CZ TYR A 41 -3.896 -0.203 -4.074 1.00 0.00 C ATOM 605 OH TYR A 41 -4.713 0.287 -5.071 1.00 0.00 O ATOM 0 H TYR A 41 -3.260 -3.034 0.182 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.288 -3.707 -1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.673 -1.364 0.018 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.337 -1.469 -1.111 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -0.815 -1.476 -3.600 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.912 -0.803 -0.758 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.253 -0.596 -5.378 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.343 0.079 -2.538 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.371 0.002 -5.944 1.00 0.00 H new ATOM 615 N PHE A 42 0.419 -4.673 -0.622 1.00 0.00 N ATOM 616 CA PHE A 42 1.529 -5.374 0.072 1.00 0.00 C ATOM 617 C PHE A 42 2.905 -4.863 -0.367 1.00 0.00 C ATOM 618 O PHE A 42 3.078 -4.293 -1.435 1.00 0.00 O ATOM 619 CB PHE A 42 1.457 -6.881 -0.228 1.00 0.00 C ATOM 620 CG PHE A 42 0.207 -7.270 -1.032 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.153 -7.078 -2.400 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.875 -7.827 -0.382 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.974 -7.444 -3.103 1.00 0.00 C ATOM 624 CE2 PHE A 42 -1.999 -8.192 -1.086 1.00 0.00 C ATOM 625 CZ PHE A 42 -2.049 -8.001 -2.449 1.00 0.00 C ATOM 0 H PHE A 42 0.391 -4.851 -1.626 1.00 0.00 H new ATOM 0 HA PHE A 42 1.412 -5.178 1.138 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.347 -7.179 -0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.466 -7.434 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.994 -6.641 -2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.839 -7.977 0.687 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.014 -7.293 -4.172 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.842 -8.628 -0.570 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.930 -8.288 -3.004 1.00 0.00 H new ATOM 635 N SER A 43 3.823 -5.116 0.533 1.00 0.00 N ATOM 636 CA SER A 43 5.245 -4.747 0.387 1.00 0.00 C ATOM 637 C SER A 43 6.003 -5.573 -0.652 1.00 0.00 C ATOM 638 O SER A 43 5.480 -6.471 -1.283 1.00 0.00 O ATOM 639 CB SER A 43 5.924 -4.928 1.727 1.00 0.00 C ATOM 640 OG SER A 43 5.281 -4.061 2.640 1.00 0.00 O ATOM 0 H SER A 43 3.618 -5.593 1.411 1.00 0.00 H new ATOM 0 HA SER A 43 5.266 -3.714 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.848 -5.963 2.060 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.986 -4.693 1.655 1.00 0.00 H new ATOM 0 HG SER A 43 5.694 -4.152 3.524 1.00 0.00 H new ATOM 646 N ASP A 44 7.251 -5.196 -0.757 1.00 0.00 N ATOM 647 CA ASP A 44 8.231 -5.813 -1.686 1.00 0.00 C ATOM 648 C ASP A 44 8.679 -7.149 -1.092 1.00 0.00 C ATOM 649 O ASP A 44 8.921 -8.107 -1.802 1.00 0.00 O ATOM 650 CB ASP A 44 9.377 -4.809 -1.817 1.00 0.00 C ATOM 651 CG ASP A 44 9.280 -4.073 -3.164 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.622 -3.043 -3.171 1.00 0.00 O ATOM 653 OD2 ASP A 44 9.866 -4.579 -4.106 1.00 0.00 O ATOM 0 H ASP A 44 7.646 -4.439 -0.199 1.00 0.00 H new ATOM 0 HA ASP A 44 7.824 -6.024 -2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 44 9.338 -4.091 -0.997 1.00 0.00 H new ATOM 0 HB3 ASP A 44 10.334 -5.325 -1.743 1.00 0.00 H new ATOM 658 N ASP A 45 8.769 -7.150 0.213 1.00 0.00 N ATOM 659 CA ASP A 45 9.186 -8.365 0.975 1.00 0.00 C ATOM 660 C ASP A 45 8.059 -9.415 0.928 1.00 0.00 C ATOM 661 O ASP A 45 8.233 -10.532 1.375 1.00 0.00 O ATOM 662 CB ASP A 45 9.480 -7.928 2.426 1.00 0.00 C ATOM 663 CG ASP A 45 9.827 -9.144 3.306 1.00 0.00 C ATOM 664 OD1 ASP A 45 10.953 -9.600 3.187 1.00 0.00 O ATOM 665 OD2 ASP A 45 8.943 -9.546 4.046 1.00 0.00 O ATOM 0 H ASP A 45 8.566 -6.338 0.796 1.00 0.00 H new ATOM 0 HA ASP A 45 10.078 -8.817 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.308 -7.219 2.436 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.613 -7.412 2.838 1.00 0.00 H new ATOM 670 N GLY A 46 6.934 -9.021 0.380 1.00 0.00 N ATOM 671 CA GLY A 46 5.768 -9.923 0.273 1.00 0.00 C ATOM 672 C GLY A 46 5.170 -9.992 1.672 1.00 0.00 C ATOM 673 O GLY A 46 5.175 -11.028 2.310 1.00 0.00 O ATOM 0 H GLY A 46 6.783 -8.088 -0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.042 -9.541 -0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.069 -10.912 -0.073 1.00 0.00 H new ATOM 677 N THR A 47 4.671 -8.855 2.088 1.00 0.00 N ATOM 678 CA THR A 47 4.049 -8.699 3.416 1.00 0.00 C ATOM 679 C THR A 47 3.027 -7.557 3.350 1.00 0.00 C ATOM 680 O THR A 47 3.377 -6.406 3.173 1.00 0.00 O ATOM 681 CB THR A 47 5.152 -8.379 4.434 1.00 0.00 C ATOM 682 OG1 THR A 47 6.007 -9.515 4.453 1.00 0.00 O ATOM 683 CG2 THR A 47 4.606 -8.278 5.871 1.00 0.00 C ATOM 0 H THR A 47 4.675 -8.001 1.530 1.00 0.00 H new ATOM 0 HA THR A 47 3.537 -9.613 3.718 1.00 0.00 H new ATOM 0 HB THR A 47 5.624 -7.438 4.151 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.928 -9.234 4.272 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.423 -8.050 6.556 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.859 -7.486 5.922 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.149 -9.226 6.154 1.00 0.00 H new ATOM 691 N PHE A 48 1.786 -7.944 3.501 1.00 0.00 N ATOM 692 CA PHE A 48 0.631 -6.994 3.471 1.00 0.00 C ATOM 693 C PHE A 48 0.863 -5.726 4.311 1.00 0.00 C ATOM 694 O PHE A 48 1.226 -5.806 5.469 1.00 0.00 O ATOM 695 CB PHE A 48 -0.607 -7.762 3.977 1.00 0.00 C ATOM 696 CG PHE A 48 -1.822 -6.830 4.136 1.00 0.00 C ATOM 697 CD1 PHE A 48 -2.704 -6.619 3.091 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.045 -6.192 5.343 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.790 -5.786 3.256 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.129 -5.359 5.507 1.00 0.00 C ATOM 701 CZ PHE A 48 -4.002 -5.156 4.464 1.00 0.00 C ATOM 0 H PHE A 48 1.516 -8.916 3.649 1.00 0.00 H new ATOM 0 HA PHE A 48 0.494 -6.641 2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.850 -8.563 3.279 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.379 -8.232 4.934 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.541 -7.109 2.142 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.362 -6.349 6.165 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.476 -5.627 2.437 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.293 -4.866 6.454 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.853 -4.503 4.591 1.00 0.00 H new ATOM 711 N VAL A 49 0.642 -4.602 3.677 1.00 0.00 N ATOM 712 CA VAL A 49 0.816 -3.280 4.360 1.00 0.00 C ATOM 713 C VAL A 49 -0.538 -2.672 4.738 1.00 0.00 C ATOM 714 O VAL A 49 -0.760 -2.392 5.901 1.00 0.00 O ATOM 715 CB VAL A 49 1.554 -2.293 3.425 1.00 0.00 C ATOM 716 CG1 VAL A 49 1.757 -0.933 4.136 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.915 -2.867 3.069 1.00 0.00 C ATOM 0 H VAL A 49 0.345 -4.542 2.703 1.00 0.00 H new ATOM 0 HA VAL A 49 1.398 -3.450 5.266 1.00 0.00 H new ATOM 0 HB VAL A 49 0.957 -2.144 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.277 -0.247 3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.787 -0.514 4.403 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.350 -1.079 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.440 -2.176 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.497 -3.014 3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.785 -3.823 2.563 1.00 0.00 H new ATOM 727 N CYS A 50 -1.404 -2.483 3.772 1.00 0.00 N ATOM 728 CA CYS A 50 -2.740 -1.885 4.094 1.00 0.00 C ATOM 729 C CYS A 50 -3.774 -2.401 3.100 1.00 0.00 C ATOM 730 O CYS A 50 -3.419 -3.072 2.149 1.00 0.00 O ATOM 731 CB CYS A 50 -2.678 -0.362 3.970 1.00 0.00 C ATOM 732 SG CYS A 50 -3.049 0.308 2.329 1.00 0.00 S ATOM 0 H CYS A 50 -1.249 -2.712 2.790 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.012 -2.162 5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.377 0.071 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.680 -0.033 4.260 1.00 0.00 H new ATOM 737 N GLU A 51 -5.020 -2.071 3.348 1.00 0.00 N ATOM 738 CA GLU A 51 -6.090 -2.529 2.423 1.00 0.00 C ATOM 739 C GLU A 51 -6.782 -1.227 1.994 1.00 0.00 C ATOM 740 O GLU A 51 -7.617 -0.684 2.688 1.00 0.00 O ATOM 741 CB GLU A 51 -7.038 -3.526 3.196 1.00 0.00 C ATOM 742 CG GLU A 51 -8.464 -3.739 2.575 1.00 0.00 C ATOM 743 CD GLU A 51 -9.447 -2.572 2.766 1.00 0.00 C ATOM 744 OE1 GLU A 51 -9.726 -2.272 3.916 1.00 0.00 O ATOM 745 OE2 GLU A 51 -9.865 -2.045 1.745 1.00 0.00 O ATOM 0 H GLU A 51 -5.333 -1.512 4.141 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.742 -3.079 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.542 -4.494 3.257 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.158 -3.164 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.352 -3.927 1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.902 -4.636 3.012 1.00 0.00 H new ATOM 752 N GLY A 52 -6.356 -0.778 0.841 1.00 0.00 N ATOM 753 CA GLY A 52 -6.855 0.464 0.173 1.00 0.00 C ATOM 754 C GLY A 52 -7.149 1.742 0.985 1.00 0.00 C ATOM 755 O GLY A 52 -7.166 1.746 2.199 1.00 0.00 O ATOM 0 H GLY A 52 -5.634 -1.256 0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.123 0.732 -0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -7.775 0.198 -0.348 1.00 0.00 H new ATOM 759 N GLU A 53 -7.375 2.805 0.244 1.00 0.00 N ATOM 760 CA GLU A 53 -7.687 4.146 0.844 1.00 0.00 C ATOM 761 C GLU A 53 -8.465 5.070 -0.118 1.00 0.00 C ATOM 762 O GLU A 53 -8.662 6.226 0.204 1.00 0.00 O ATOM 763 CB GLU A 53 -6.383 4.892 1.256 1.00 0.00 C ATOM 764 CG GLU A 53 -5.681 4.207 2.442 1.00 0.00 C ATOM 765 CD GLU A 53 -4.673 5.188 3.073 1.00 0.00 C ATOM 766 OE1 GLU A 53 -5.131 5.953 3.906 1.00 0.00 O ATOM 767 OE2 GLU A 53 -3.514 5.131 2.700 1.00 0.00 O ATOM 0 H GLU A 53 -7.356 2.798 -0.776 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.308 3.934 1.714 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.703 4.932 0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.622 5.922 1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.416 3.896 3.184 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.167 3.307 2.105 1.00 0.00 H new ATOM 774 N SER A 54 -8.884 4.565 -1.258 1.00 0.00 N ATOM 775 CA SER A 54 -9.650 5.389 -2.259 1.00 0.00 C ATOM 776 C SER A 54 -8.754 6.536 -2.804 1.00 0.00 C ATOM 777 O SER A 54 -7.604 6.218 -3.059 1.00 0.00 O ATOM 778 CB SER A 54 -10.944 5.937 -1.550 1.00 0.00 C ATOM 779 OG SER A 54 -11.735 6.490 -2.594 1.00 0.00 O ATOM 0 H SER A 54 -8.725 3.599 -1.544 1.00 0.00 H new ATOM 0 HA SER A 54 -9.945 4.784 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.477 5.140 -1.032 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.695 6.691 -0.803 1.00 0.00 H new ATOM 0 HG SER A 54 -12.565 6.851 -2.219 1.00 0.00 H new