USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 591 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 39 CYS SG : rot 77:sc= 1.11 USER MOD Set 1.2: A 41 HIS : no HD1:sc= -5.06! C(o=-3.7!,f=-11!) USER MOD Set 1.3: A 114 CYS SG : rot 146:sc= 0.199 USER MOD Set 1.4: A 117 CYS SG : rot 122:sc= 0.057 USER MOD Set 2.1: A 106 ASN : amide:sc= 0.668 K(o=1.7,f=-13!) USER MOD Set 2.2: A 109 THR OG1 : rot 60:sc= 1.01 USER MOD Set 3.1: A 100 LYS NZ :NH3+ 167:sc= 0.00324 (180deg=0) USER MOD Set 3.2: A 102 TYR OH : rot 30:sc= -0.107 USER MOD Set 4.1: A 74 CYS SG : rot 80:sc= -0.971 USER MOD Set 4.2: A 79 CYS SG : rot -155:sc= -0.157 USER MOD Set 4.3: A 95 HIS : no HE2:sc= -2.15 X(o=-6.9,f=-7.3) USER MOD Set 4.4: A 99 THR OG1 : rot 157:sc= 0.564 USER MOD Set 4.5: A 101 HIS : no HE2:sc= -4.22! C(o=-6.9!,f=-11!) USER MOD Set 5.1: A 96 SER OG : rot 44:sc= 0.139 USER MOD Set 5.2: A 97 GLN : amide:sc= -5.83 K(o=-5.7,f=-7.7!) USER MOD Set 6.1: A 93 THR OG1 : rot -43:sc= 1.18 USER MOD Set 6.2: A 115 TYR OH : rot -130:sc= 0.884 USER MOD Set 7.1: A 92 SER OG : rot 90:sc= 1.08 USER MOD Set 7.2: A 104 THR OG1 : rot 170:sc= 0.764 USER MOD Set 8.1: A 61 CYS SG : rot 142:sc= 0.613 USER MOD Set 8.2: A 64 CYS SG : rot -45:sc= 1.08 USER MOD Set 8.3: A 84 CYS SG : rot -123:sc= -1.28 USER MOD Set 8.4: A 91 HIS : no HE2:sc= -0.201 K(o=0.22,f=-3.8!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 149:sc= -2.08! (180deg=-4.12!) USER MOD Single : A 57 SER OG : rot -37:sc= 0.994 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -3.78! C(o=-3.8!,f=-8.9!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 ASN : amide:sc= -0.369 K(o=-0.37,f=-1.1!) USER MOD Single : A 80 SER OG : rot -137:sc= 0.504 USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 108 THR OG1 : rot 180:sc=3.08e-06 USER MOD Single : A 118 SER OG : rot 180:sc= -0.0747 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= -0.336 (180deg=-0.336) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 39 16.721 0.051 3.266 1.00 0.00 N ATOM 60 CA CYS A 39 16.104 -1.015 2.484 1.00 0.00 C ATOM 61 C CYS A 39 15.964 -0.594 1.016 1.00 0.00 C ATOM 62 O CYS A 39 15.509 0.512 0.718 1.00 0.00 O ATOM 63 CB CYS A 39 14.742 -1.386 3.092 1.00 0.00 C ATOM 64 SG CYS A 39 13.483 -1.903 1.900 1.00 0.00 S ATOM 0 HA CYS A 39 16.744 -1.897 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.890 -2.191 3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.364 -0.528 3.647 1.00 0.00 H new ATOM 0 HG CYS A 39 13.721 -3.123 1.520 1.00 0.00 H new ATOM 69 N PRO A 40 16.362 -1.475 0.078 1.00 0.00 N ATOM 70 CA PRO A 40 16.293 -1.191 -1.364 1.00 0.00 C ATOM 71 C PRO A 40 14.865 -1.113 -1.894 1.00 0.00 C ATOM 72 O PRO A 40 14.521 -0.200 -2.646 1.00 0.00 O ATOM 73 CB PRO A 40 17.023 -2.381 -1.995 1.00 0.00 C ATOM 74 CG PRO A 40 16.889 -3.479 -0.998 1.00 0.00 C ATOM 75 CD PRO A 40 16.922 -2.813 0.348 1.00 0.00 C ATOM 0 HA PRO A 40 16.730 -0.220 -1.597 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.577 -2.657 -2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.070 -2.146 -2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.957 -4.026 -1.141 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.701 -4.200 -1.098 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.327 -3.358 1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.936 -2.753 0.742 1.00 0.00 H new ATOM 83 N HIS A 41 14.039 -2.080 -1.508 1.00 0.00 N ATOM 84 CA HIS A 41 12.647 -2.134 -1.953 1.00 0.00 C ATOM 85 C HIS A 41 11.972 -0.765 -1.850 1.00 0.00 C ATOM 86 O HIS A 41 11.435 -0.253 -2.832 1.00 0.00 O ATOM 87 CB HIS A 41 11.871 -3.166 -1.131 1.00 0.00 C ATOM 88 CG HIS A 41 12.633 -4.434 -0.885 1.00 0.00 C ATOM 89 ND1 HIS A 41 13.150 -4.732 0.354 1.00 0.00 N ATOM 90 CD2 HIS A 41 12.945 -5.433 -1.745 1.00 0.00 C ATOM 91 CE1 HIS A 41 13.761 -5.895 0.221 1.00 0.00 C ATOM 92 NE2 HIS A 41 13.663 -6.360 -1.034 1.00 0.00 N ATOM 0 H HIS A 41 14.309 -2.841 -0.885 1.00 0.00 H new ATOM 0 HA HIS A 41 12.643 -2.431 -3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.598 -2.724 -0.173 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.941 -3.405 -1.648 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.679 -5.489 -2.790 1.00 0.00 H new ATOM 0 HE1 HIS A 41 14.275 -6.407 1.021 1.00 0.00 H new ATOM 0 HE2 HIS A 41 14.048 -7.235 -1.390 1.00 0.00 H new ATOM 100 N LEU A 42 12.006 -0.180 -0.659 1.00 0.00 N ATOM 101 CA LEU A 42 11.402 1.124 -0.426 1.00 0.00 C ATOM 102 C LEU A 42 12.282 2.243 -0.975 1.00 0.00 C ATOM 103 O LEU A 42 11.784 3.272 -1.429 1.00 0.00 O ATOM 104 CB LEU A 42 11.160 1.335 1.070 1.00 0.00 C ATOM 105 CG LEU A 42 12.423 1.486 1.919 1.00 0.00 C ATOM 106 CD1 LEU A 42 12.830 2.948 2.016 1.00 0.00 C ATOM 107 CD2 LEU A 42 12.205 0.898 3.304 1.00 0.00 C ATOM 0 H LEU A 42 12.448 -0.591 0.163 1.00 0.00 H new ATOM 0 HA LEU A 42 10.447 1.152 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.545 2.226 1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.584 0.492 1.451 1.00 0.00 H new ATOM 0 HG LEU A 42 13.231 0.938 1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 42 13.731 3.035 2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 42 13.027 3.338 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 42 12.025 3.520 2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 42 13.113 1.014 3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 42 11.383 1.419 3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 42 11.962 -0.161 3.216 1.00 0.00 H new ATOM 119 N ASP A 43 13.594 2.038 -0.930 1.00 0.00 N ATOM 120 CA ASP A 43 14.538 3.034 -1.427 1.00 0.00 C ATOM 121 C ASP A 43 14.263 3.373 -2.892 1.00 0.00 C ATOM 122 O ASP A 43 14.665 4.430 -3.377 1.00 0.00 O ATOM 123 CB ASP A 43 15.974 2.530 -1.272 1.00 0.00 C ATOM 124 CG ASP A 43 16.640 3.064 -0.020 1.00 0.00 C ATOM 125 OD1 ASP A 43 17.266 2.264 0.708 1.00 0.00 O ATOM 126 OD2 ASP A 43 16.537 4.283 0.233 1.00 0.00 O ATOM 0 H ASP A 43 14.028 1.194 -0.556 1.00 0.00 H new ATOM 0 HA ASP A 43 14.410 3.940 -0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 43 15.973 1.440 -1.244 1.00 0.00 H new ATOM 0 HB3 ASP A 43 16.556 2.826 -2.145 1.00 0.00 H new ATOM 131 N SER A 44 13.586 2.467 -3.595 1.00 0.00 N ATOM 132 CA SER A 44 13.274 2.677 -5.006 1.00 0.00 C ATOM 133 C SER A 44 12.005 3.506 -5.176 1.00 0.00 C ATOM 134 O SER A 44 11.951 4.407 -6.014 1.00 0.00 O ATOM 135 CB SER A 44 13.119 1.330 -5.718 1.00 0.00 C ATOM 136 OG SER A 44 13.942 1.264 -6.869 1.00 0.00 O ATOM 0 H SER A 44 13.245 1.585 -3.213 1.00 0.00 H new ATOM 0 HA SER A 44 14.101 3.228 -5.454 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.379 0.522 -5.034 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.077 1.184 -6.003 1.00 0.00 H new ATOM 0 HG SER A 44 13.826 0.394 -7.305 1.00 0.00 H new ATOM 142 N VAL A 45 10.985 3.196 -4.383 1.00 0.00 N ATOM 143 CA VAL A 45 9.719 3.917 -4.456 1.00 0.00 C ATOM 144 C VAL A 45 9.838 5.304 -3.836 1.00 0.00 C ATOM 145 O VAL A 45 10.428 5.470 -2.768 1.00 0.00 O ATOM 146 CB VAL A 45 8.584 3.147 -3.752 1.00 0.00 C ATOM 147 CG1 VAL A 45 8.318 1.824 -4.449 1.00 0.00 C ATOM 148 CG2 VAL A 45 8.912 2.927 -2.285 1.00 0.00 C ATOM 0 H VAL A 45 11.009 2.453 -3.685 1.00 0.00 H new ATOM 0 HA VAL A 45 9.476 4.014 -5.514 1.00 0.00 H new ATOM 0 HB VAL A 45 7.678 3.749 -3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.514 1.297 -3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.028 2.009 -5.483 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.221 1.214 -4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 45 8.098 2.382 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.833 2.350 -2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.041 3.891 -1.793 1.00 0.00 H new ATOM 158 N GLY A 46 9.270 6.298 -4.511 1.00 0.00 N ATOM 159 CA GLY A 46 9.321 7.659 -4.011 1.00 0.00 C ATOM 160 C GLY A 46 8.330 7.901 -2.890 1.00 0.00 C ATOM 161 O GLY A 46 8.383 7.240 -1.853 1.00 0.00 O ATOM 0 H GLY A 46 8.775 6.185 -5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.328 7.875 -3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.117 8.351 -4.828 1.00 0.00 H new ATOM 165 N GLU A 47 7.424 8.851 -3.096 1.00 0.00 N ATOM 166 CA GLU A 47 6.417 9.178 -2.093 1.00 0.00 C ATOM 167 C GLU A 47 5.067 9.460 -2.745 1.00 0.00 C ATOM 168 O GLU A 47 4.999 9.878 -3.902 1.00 0.00 O ATOM 169 CB GLU A 47 6.862 10.388 -1.271 1.00 0.00 C ATOM 170 CG GLU A 47 6.264 10.427 0.127 1.00 0.00 C ATOM 171 CD GLU A 47 7.266 10.865 1.177 1.00 0.00 C ATOM 172 OE1 GLU A 47 8.287 10.169 1.351 1.00 0.00 O ATOM 173 OE2 GLU A 47 7.028 11.907 1.825 1.00 0.00 O ATOM 0 H GLU A 47 7.366 9.408 -3.949 1.00 0.00 H new ATOM 0 HA GLU A 47 6.307 8.318 -1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.949 10.383 -1.192 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.585 11.299 -1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.413 11.108 0.135 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.883 9.438 0.383 1.00 0.00 H new ATOM 180 N ILE A 48 3.994 9.231 -1.995 1.00 0.00 N ATOM 181 CA ILE A 48 2.645 9.462 -2.497 1.00 0.00 C ATOM 182 C ILE A 48 2.077 10.770 -1.955 1.00 0.00 C ATOM 183 O ILE A 48 2.409 11.189 -0.846 1.00 0.00 O ATOM 184 CB ILE A 48 1.699 8.303 -2.122 1.00 0.00 C ATOM 185 CG1 ILE A 48 0.322 8.510 -2.757 1.00 0.00 C ATOM 186 CG2 ILE A 48 1.578 8.179 -0.610 1.00 0.00 C ATOM 187 CD1 ILE A 48 -0.569 7.289 -2.685 1.00 0.00 C ATOM 0 H ILE A 48 4.033 8.885 -1.036 1.00 0.00 H new ATOM 0 HA ILE A 48 2.714 9.522 -3.583 1.00 0.00 H new ATOM 0 HB ILE A 48 2.121 7.375 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.176 9.343 -2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 48 0.452 8.793 -3.801 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.907 7.356 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 48 2.561 7.985 -0.181 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.180 9.107 -0.200 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -1.528 7.510 -3.154 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.092 6.459 -3.207 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.730 7.017 -1.642 1.00 0.00 H new ATOM 199 N THR A 49 1.221 11.412 -2.745 1.00 0.00 N ATOM 200 CA THR A 49 0.611 12.673 -2.342 1.00 0.00 C ATOM 201 C THR A 49 -0.731 12.436 -1.657 1.00 0.00 C ATOM 202 O THR A 49 -1.345 11.379 -1.816 1.00 0.00 O ATOM 203 CB THR A 49 0.422 13.583 -3.556 1.00 0.00 C ATOM 204 OG1 THR A 49 -0.461 12.992 -4.494 1.00 0.00 O ATOM 205 CG2 THR A 49 1.716 13.895 -4.278 1.00 0.00 C ATOM 0 H THR A 49 0.935 11.080 -3.666 1.00 0.00 H new ATOM 0 HA THR A 49 1.280 13.159 -1.632 1.00 0.00 H new ATOM 0 HB THR A 49 0.013 14.512 -3.159 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.570 13.590 -5.262 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.510 14.545 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.402 14.397 -3.595 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.169 12.968 -4.630 1.00 0.00 H new ATOM 213 N LYS A 50 -1.181 13.426 -0.895 1.00 0.00 N ATOM 214 CA LYS A 50 -2.450 13.330 -0.185 1.00 0.00 C ATOM 215 C LYS A 50 -3.612 13.198 -1.164 1.00 0.00 C ATOM 216 O LYS A 50 -4.637 12.596 -0.847 1.00 0.00 O ATOM 217 CB LYS A 50 -2.655 14.553 0.708 1.00 0.00 C ATOM 218 CG LYS A 50 -2.013 14.420 2.080 1.00 0.00 C ATOM 219 CD LYS A 50 -0.968 15.500 2.318 1.00 0.00 C ATOM 220 CE LYS A 50 0.107 15.030 3.285 1.00 0.00 C ATOM 221 NZ LYS A 50 0.938 16.161 3.783 1.00 0.00 N ATOM 0 H LYS A 50 -0.685 14.306 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.421 12.437 0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -2.245 15.430 0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.724 14.727 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.782 14.482 2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.549 13.438 2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.509 15.779 1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.450 16.394 2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.360 14.523 4.129 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.747 14.300 2.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.659 15.799 4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.404 16.629 2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.332 16.846 4.278 1.00 0.00 H new ATOM 235 N GLU A 51 -3.447 13.767 -2.354 1.00 0.00 N ATOM 236 CA GLU A 51 -4.485 13.711 -3.376 1.00 0.00 C ATOM 237 C GLU A 51 -4.784 12.268 -3.768 1.00 0.00 C ATOM 238 O GLU A 51 -5.944 11.865 -3.849 1.00 0.00 O ATOM 239 CB GLU A 51 -4.060 14.510 -4.609 1.00 0.00 C ATOM 240 CG GLU A 51 -5.103 14.524 -5.714 1.00 0.00 C ATOM 241 CD GLU A 51 -4.554 15.049 -7.027 1.00 0.00 C ATOM 242 OE1 GLU A 51 -4.078 16.203 -7.051 1.00 0.00 O ATOM 243 OE2 GLU A 51 -4.602 14.307 -8.030 1.00 0.00 O ATOM 0 H GLU A 51 -2.606 14.271 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.392 14.151 -2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.845 15.536 -4.310 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.133 14.092 -5.001 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -5.484 13.514 -5.862 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.947 15.141 -5.405 1.00 0.00 H new ATOM 250 N ASP A 52 -3.732 11.492 -4.009 1.00 0.00 N ATOM 251 CA ASP A 52 -3.887 10.094 -4.390 1.00 0.00 C ATOM 252 C ASP A 52 -4.332 9.253 -3.198 1.00 0.00 C ATOM 253 O ASP A 52 -5.130 8.327 -3.341 1.00 0.00 O ATOM 254 CB ASP A 52 -2.573 9.547 -4.952 1.00 0.00 C ATOM 255 CG ASP A 52 -2.362 9.931 -6.403 1.00 0.00 C ATOM 256 OD1 ASP A 52 -2.952 10.940 -6.843 1.00 0.00 O ATOM 257 OD2 ASP A 52 -1.604 9.223 -7.100 1.00 0.00 O ATOM 0 H ASP A 52 -2.764 11.808 -3.947 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.655 10.036 -5.161 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.742 9.922 -4.355 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -2.566 8.461 -4.862 1.00 0.00 H new ATOM 262 N LEU A 53 -3.807 9.581 -2.022 1.00 0.00 N ATOM 263 CA LEU A 53 -4.144 8.854 -0.803 1.00 0.00 C ATOM 264 C LEU A 53 -5.585 9.122 -0.378 1.00 0.00 C ATOM 265 O LEU A 53 -6.237 8.257 0.205 1.00 0.00 O ATOM 266 CB LEU A 53 -3.186 9.238 0.328 1.00 0.00 C ATOM 267 CG LEU A 53 -1.791 8.615 0.235 1.00 0.00 C ATOM 268 CD1 LEU A 53 -0.872 9.205 1.294 1.00 0.00 C ATOM 269 CD2 LEU A 53 -1.870 7.103 0.380 1.00 0.00 C ATOM 0 H LEU A 53 -3.146 10.346 -1.887 1.00 0.00 H new ATOM 0 HA LEU A 53 -4.043 7.789 -1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.082 10.323 0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.635 8.947 1.278 1.00 0.00 H new ATOM 0 HG LEU A 53 -1.377 8.845 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.115 8.750 1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.789 10.282 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.283 9.006 2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.869 6.678 0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.305 6.853 1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.493 6.693 -0.415 1.00 0.00 H new ATOM 281 N ILE A 54 -6.077 10.324 -0.664 1.00 0.00 N ATOM 282 CA ILE A 54 -7.441 10.697 -0.301 1.00 0.00 C ATOM 283 C ILE A 54 -8.456 9.697 -0.856 1.00 0.00 C ATOM 284 O ILE A 54 -9.390 9.296 -0.162 1.00 0.00 O ATOM 285 CB ILE A 54 -7.784 12.128 -0.787 1.00 0.00 C ATOM 286 CG1 ILE A 54 -8.659 12.840 0.246 1.00 0.00 C ATOM 287 CG2 ILE A 54 -8.474 12.111 -2.147 1.00 0.00 C ATOM 288 CD1 ILE A 54 -7.957 13.088 1.563 1.00 0.00 C ATOM 0 H ILE A 54 -5.553 11.055 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 54 -7.499 10.681 0.787 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.848 12.675 -0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -8.990 13.794 -0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.553 12.243 0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.699 13.133 -2.454 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.817 11.647 -2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -9.401 11.541 -2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -8.636 13.596 2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -7.650 12.136 1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.078 13.711 1.395 1.00 0.00 H new ATOM 300 N GLN A 55 -8.263 9.303 -2.109 1.00 0.00 N ATOM 301 CA GLN A 55 -9.158 8.351 -2.758 1.00 0.00 C ATOM 302 C GLN A 55 -9.024 6.970 -2.131 1.00 0.00 C ATOM 303 O GLN A 55 -10.018 6.291 -1.875 1.00 0.00 O ATOM 304 CB GLN A 55 -8.861 8.280 -4.258 1.00 0.00 C ATOM 305 CG GLN A 55 -9.829 9.086 -5.108 1.00 0.00 C ATOM 306 CD GLN A 55 -9.818 8.662 -6.564 1.00 0.00 C ATOM 307 OE1 GLN A 55 -9.310 9.377 -7.426 1.00 0.00 O ATOM 308 NE2 GLN A 55 -10.382 7.492 -6.844 1.00 0.00 N ATOM 0 H GLN A 55 -7.495 9.628 -2.696 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.183 8.695 -2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.848 8.639 -4.437 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -8.891 7.238 -4.577 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -10.837 8.975 -4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -9.574 10.143 -5.039 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -10.792 6.931 -6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -10.405 7.154 -7.806 1.00 0.00 H new ATOM 317 N LYS A 56 -7.788 6.566 -1.879 1.00 0.00 N ATOM 318 CA LYS A 56 -7.515 5.269 -1.271 1.00 0.00 C ATOM 319 C LYS A 56 -7.983 5.260 0.180 1.00 0.00 C ATOM 320 O LYS A 56 -8.403 4.228 0.706 1.00 0.00 O ATOM 321 CB LYS A 56 -6.019 4.945 -1.345 1.00 0.00 C ATOM 322 CG LYS A 56 -5.337 5.468 -2.603 1.00 0.00 C ATOM 323 CD LYS A 56 -4.402 4.434 -3.210 1.00 0.00 C ATOM 324 CE LYS A 56 -3.135 5.078 -3.751 1.00 0.00 C ATOM 325 NZ LYS A 56 -1.931 4.234 -3.506 1.00 0.00 N ATOM 0 H LYS A 56 -6.955 7.118 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.063 4.506 -1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.522 5.367 -0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -5.888 3.864 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.093 5.749 -3.336 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.774 6.370 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.141 3.691 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.915 3.906 -4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.245 5.251 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.996 6.053 -3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.242 4.382 -4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.501 4.498 -2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.209 3.232 -3.480 1.00 0.00 H new ATOM 339 N SER A 57 -7.902 6.421 0.821 1.00 0.00 N ATOM 340 CA SER A 57 -8.310 6.571 2.212 1.00 0.00 C ATOM 341 C SER A 57 -9.832 6.602 2.355 1.00 0.00 C ATOM 342 O SER A 57 -10.356 6.505 3.464 1.00 0.00 O ATOM 343 CB SER A 57 -7.707 7.846 2.806 1.00 0.00 C ATOM 344 OG SER A 57 -8.473 8.985 2.453 1.00 0.00 O ATOM 0 H SER A 57 -7.554 7.279 0.394 1.00 0.00 H new ATOM 0 HA SER A 57 -7.939 5.704 2.758 1.00 0.00 H new ATOM 0 HB2 SER A 57 -7.659 7.758 3.891 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.684 7.968 2.451 1.00 0.00 H new ATOM 0 HG SER A 57 -8.805 8.885 1.536 1.00 0.00 H new ATOM 350 N LEU A 58 -10.540 6.750 1.236 1.00 0.00 N ATOM 351 CA LEU A 58 -11.998 6.802 1.268 1.00 0.00 C ATOM 352 C LEU A 58 -12.584 5.500 1.812 1.00 0.00 C ATOM 353 O LEU A 58 -13.736 5.464 2.245 1.00 0.00 O ATOM 354 CB LEU A 58 -12.554 7.077 -0.130 1.00 0.00 C ATOM 355 CG LEU A 58 -12.569 8.549 -0.544 1.00 0.00 C ATOM 356 CD1 LEU A 58 -12.819 8.680 -2.039 1.00 0.00 C ATOM 357 CD2 LEU A 58 -13.624 9.312 0.243 1.00 0.00 C ATOM 0 H LEU A 58 -10.131 6.835 0.305 1.00 0.00 H new ATOM 0 HA LEU A 58 -12.287 7.615 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -11.963 6.518 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -13.572 6.691 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 58 -11.593 8.980 -0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -12.826 9.734 -2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -12.028 8.167 -2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -13.782 8.233 -2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -13.621 10.358 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -14.606 8.880 0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -13.402 9.246 1.308 1.00 0.00 H new ATOM 369 N GLY A 59 -11.786 4.437 1.798 1.00 0.00 N ATOM 370 CA GLY A 59 -12.250 3.158 2.305 1.00 0.00 C ATOM 371 C GLY A 59 -12.865 2.283 1.230 1.00 0.00 C ATOM 372 O GLY A 59 -13.920 1.682 1.441 1.00 0.00 O ATOM 0 H GLY A 59 -10.829 4.438 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.413 2.629 2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.986 3.330 3.091 1.00 0.00 H new ATOM 376 N THR A 60 -12.206 2.202 0.080 1.00 0.00 N ATOM 377 CA THR A 60 -12.700 1.384 -1.022 1.00 0.00 C ATOM 378 C THR A 60 -11.545 0.738 -1.780 1.00 0.00 C ATOM 379 O THR A 60 -10.521 1.374 -2.030 1.00 0.00 O ATOM 380 CB THR A 60 -13.541 2.232 -1.978 1.00 0.00 C ATOM 381 OG1 THR A 60 -12.715 3.067 -2.768 1.00 0.00 O ATOM 382 CG2 THR A 60 -14.543 3.118 -1.267 1.00 0.00 C ATOM 0 H THR A 60 -11.332 2.690 -0.114 1.00 0.00 H new ATOM 0 HA THR A 60 -13.324 0.594 -0.604 1.00 0.00 H new ATOM 0 HB THR A 60 -14.085 1.517 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 60 -13.272 3.600 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 60 -15.107 3.693 -2.002 1.00 0.00 H new ATOM 0 HG22 THR A 60 -15.228 2.500 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 60 -14.016 3.800 -0.600 1.00 0.00 H new ATOM 390 N CYS A 61 -11.718 -0.528 -2.142 1.00 0.00 N ATOM 391 CA CYS A 61 -10.692 -1.260 -2.874 1.00 0.00 C ATOM 392 C CYS A 61 -10.833 -1.042 -4.376 1.00 0.00 C ATOM 393 O CYS A 61 -11.941 -1.049 -4.912 1.00 0.00 O ATOM 394 CB CYS A 61 -10.771 -2.753 -2.554 1.00 0.00 C ATOM 395 SG CYS A 61 -9.288 -3.684 -3.004 1.00 0.00 S ATOM 0 H CYS A 61 -12.559 -1.069 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 61 -9.720 -0.880 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.954 -2.876 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -11.627 -3.181 -3.075 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.047 -4.582 -2.096 1.00 0.00 H new ATOM 400 N GLN A 62 -9.705 -0.853 -5.049 1.00 0.00 N ATOM 401 CA GLN A 62 -9.704 -0.637 -6.491 1.00 0.00 C ATOM 402 C GLN A 62 -9.914 -1.952 -7.240 1.00 0.00 C ATOM 403 O GLN A 62 -10.419 -1.962 -8.363 1.00 0.00 O ATOM 404 CB GLN A 62 -8.389 0.014 -6.927 1.00 0.00 C ATOM 405 CG GLN A 62 -8.581 1.256 -7.781 1.00 0.00 C ATOM 406 CD GLN A 62 -7.806 2.450 -7.258 1.00 0.00 C ATOM 407 OE1 GLN A 62 -6.588 2.388 -7.089 1.00 0.00 O ATOM 408 NE2 GLN A 62 -8.511 3.545 -6.996 1.00 0.00 N ATOM 0 H GLN A 62 -8.780 -0.845 -4.620 1.00 0.00 H new ATOM 0 HA GLN A 62 -10.530 0.031 -6.736 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.812 0.278 -6.041 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.800 -0.714 -7.485 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.266 1.042 -8.802 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -9.641 1.505 -7.820 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -9.519 3.552 -7.151 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -8.044 4.379 -6.640 1.00 0.00 H new ATOM 417 N ASP A 63 -9.523 -3.056 -6.613 1.00 0.00 N ATOM 418 CA ASP A 63 -9.668 -4.374 -7.222 1.00 0.00 C ATOM 419 C ASP A 63 -11.046 -4.962 -6.935 1.00 0.00 C ATOM 420 O ASP A 63 -11.761 -5.367 -7.852 1.00 0.00 O ATOM 421 CB ASP A 63 -8.582 -5.319 -6.706 1.00 0.00 C ATOM 422 CG ASP A 63 -7.186 -4.851 -7.071 1.00 0.00 C ATOM 423 OD1 ASP A 63 -6.653 -5.321 -8.098 1.00 0.00 O ATOM 424 OD2 ASP A 63 -6.628 -4.015 -6.329 1.00 0.00 O ATOM 0 H ASP A 63 -9.103 -3.065 -5.683 1.00 0.00 H new ATOM 0 HA ASP A 63 -9.561 -4.259 -8.301 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -8.662 -5.403 -5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -8.747 -6.316 -7.116 1.00 0.00 H new ATOM 429 N CYS A 64 -11.413 -5.006 -5.658 1.00 0.00 N ATOM 430 CA CYS A 64 -12.706 -5.546 -5.253 1.00 0.00 C ATOM 431 C CYS A 64 -13.591 -4.455 -4.659 1.00 0.00 C ATOM 432 O CYS A 64 -13.216 -3.283 -4.634 1.00 0.00 O ATOM 433 CB CYS A 64 -12.516 -6.678 -4.241 1.00 0.00 C ATOM 434 SG CYS A 64 -11.809 -6.153 -2.661 1.00 0.00 S ATOM 0 H CYS A 64 -10.834 -4.675 -4.887 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.200 -5.943 -6.140 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -13.481 -7.149 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -11.870 -7.438 -4.680 1.00 0.00 H new ATOM 0 HG CYS A 64 -10.811 -5.348 -2.878 1.00 0.00 H new ATOM 439 N LYS A 65 -14.768 -4.848 -4.184 1.00 0.00 N ATOM 440 CA LYS A 65 -15.707 -3.902 -3.591 1.00 0.00 C ATOM 441 C LYS A 65 -15.826 -4.122 -2.086 1.00 0.00 C ATOM 442 O LYS A 65 -16.424 -5.101 -1.638 1.00 0.00 O ATOM 443 CB LYS A 65 -17.082 -4.038 -4.248 1.00 0.00 C ATOM 444 CG LYS A 65 -18.042 -2.916 -3.886 1.00 0.00 C ATOM 445 CD LYS A 65 -18.119 -1.868 -4.986 1.00 0.00 C ATOM 446 CE LYS A 65 -19.549 -1.655 -5.458 1.00 0.00 C ATOM 447 NZ LYS A 65 -20.380 -0.977 -4.425 1.00 0.00 N ATOM 0 H LYS A 65 -15.095 -5.814 -4.198 1.00 0.00 H new ATOM 0 HA LYS A 65 -15.327 -2.895 -3.763 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -16.957 -4.063 -5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -17.523 -4.991 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -19.034 -3.329 -3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -17.720 -2.446 -2.957 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -17.712 -0.925 -4.620 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -17.500 -2.177 -5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -19.545 -1.058 -6.370 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -19.996 -2.617 -5.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -21.347 -0.850 -4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -20.405 -1.559 -3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -19.969 -0.048 -4.204 1.00 0.00 H new ATOM 529 N LEU A 71 -7.549 -0.377 5.382 1.00 0.00 N ATOM 530 CA LEU A 71 -7.212 -0.550 3.973 1.00 0.00 C ATOM 531 C LEU A 71 -5.752 -0.192 3.718 1.00 0.00 C ATOM 532 O LEU A 71 -5.134 0.530 4.501 1.00 0.00 O ATOM 533 CB LEU A 71 -8.121 0.316 3.098 1.00 0.00 C ATOM 534 CG LEU A 71 -9.449 -0.333 2.703 1.00 0.00 C ATOM 535 CD1 LEU A 71 -10.237 0.585 1.783 1.00 0.00 C ATOM 536 CD2 LEU A 71 -9.204 -1.679 2.035 1.00 0.00 C ATOM 0 HA LEU A 71 -7.363 -1.598 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.331 1.245 3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.580 0.582 2.190 1.00 0.00 H new ATOM 0 HG LEU A 71 -10.036 -0.499 3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -11.179 0.108 1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -10.441 1.525 2.295 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.657 0.781 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -10.158 -2.128 1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -8.599 -1.536 1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -8.679 -2.338 2.726 1.00 0.00 H new ATOM 548 N TRP A 72 -5.205 -0.702 2.621 1.00 0.00 N ATOM 549 CA TRP A 72 -3.817 -0.436 2.263 1.00 0.00 C ATOM 550 C TRP A 72 -3.720 0.215 0.889 1.00 0.00 C ATOM 551 O TRP A 72 -4.607 0.055 0.050 1.00 0.00 O ATOM 552 CB TRP A 72 -3.006 -1.732 2.288 1.00 0.00 C ATOM 553 CG TRP A 72 -2.977 -2.387 3.636 1.00 0.00 C ATOM 554 CD1 TRP A 72 -4.036 -2.926 4.307 1.00 0.00 C ATOM 555 CD2 TRP A 72 -1.833 -2.570 4.476 1.00 0.00 C ATOM 556 NE1 TRP A 72 -3.620 -3.434 5.514 1.00 0.00 N ATOM 557 CE2 TRP A 72 -2.272 -3.228 5.642 1.00 0.00 C ATOM 558 CE3 TRP A 72 -0.479 -2.242 4.358 1.00 0.00 C ATOM 559 CZ2 TRP A 72 -1.405 -3.563 6.678 1.00 0.00 C ATOM 560 CZ3 TRP A 72 0.380 -2.575 5.389 1.00 0.00 C ATOM 561 CH2 TRP A 72 -0.086 -3.230 6.536 1.00 0.00 C ATOM 0 H TRP A 72 -5.702 -1.303 1.963 1.00 0.00 H new ATOM 0 HA TRP A 72 -3.406 0.256 2.998 1.00 0.00 H new ATOM 0 HB2 TRP A 72 -3.425 -2.429 1.562 1.00 0.00 H new ATOM 0 HB3 TRP A 72 -1.984 -1.519 1.973 1.00 0.00 H new ATOM 0 HD1 TRP A 72 -5.052 -2.950 3.943 1.00 0.00 H new ATOM 0 HE1 TRP A 72 -4.218 -3.890 6.203 1.00 0.00 H new ATOM 0 HE3 TRP A 72 -0.111 -1.737 3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 -1.761 -4.068 7.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 1.428 -2.326 5.309 1.00 0.00 H new ATOM 0 HH2 TRP A 72 0.610 -3.477 7.324 1.00 0.00 H new ATOM 572 N ALA A 73 -2.637 0.951 0.666 1.00 0.00 N ATOM 573 CA ALA A 73 -2.421 1.629 -0.605 1.00 0.00 C ATOM 574 C ALA A 73 -0.980 1.461 -1.073 1.00 0.00 C ATOM 575 O ALA A 73 -0.049 1.519 -0.270 1.00 0.00 O ATOM 576 CB ALA A 73 -2.769 3.104 -0.477 1.00 0.00 C ATOM 0 H ALA A 73 -1.894 1.093 1.351 1.00 0.00 H new ATOM 0 HA ALA A 73 -3.074 1.176 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -2.604 3.601 -1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.816 3.207 -0.190 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -2.137 3.562 0.284 1.00 0.00 H new ATOM 582 N CYS A 74 -0.801 1.251 -2.373 1.00 0.00 N ATOM 583 CA CYS A 74 0.534 1.075 -2.936 1.00 0.00 C ATOM 584 C CYS A 74 1.409 2.293 -2.649 1.00 0.00 C ATOM 585 O CYS A 74 0.971 3.433 -2.801 1.00 0.00 O ATOM 586 CB CYS A 74 0.451 0.831 -4.443 1.00 0.00 C ATOM 587 SG CYS A 74 2.020 0.334 -5.189 1.00 0.00 S ATOM 0 H CYS A 74 -1.559 1.199 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 74 0.988 0.204 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.293 0.058 -4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.100 1.741 -4.930 1.00 0.00 H new ATOM 0 HG CYS A 74 2.221 -0.932 -4.973 1.00 0.00 H new ATOM 592 N LEU A 75 2.644 2.042 -2.223 1.00 0.00 N ATOM 593 CA LEU A 75 3.575 3.122 -1.903 1.00 0.00 C ATOM 594 C LEU A 75 4.359 3.573 -3.134 1.00 0.00 C ATOM 595 O LEU A 75 4.909 4.675 -3.155 1.00 0.00 O ATOM 596 CB LEU A 75 4.546 2.673 -0.814 1.00 0.00 C ATOM 597 CG LEU A 75 5.211 3.805 -0.031 1.00 0.00 C ATOM 598 CD1 LEU A 75 4.346 4.217 1.151 1.00 0.00 C ATOM 599 CD2 LEU A 75 6.595 3.385 0.439 1.00 0.00 C ATOM 0 H LEU A 75 3.023 1.104 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 75 2.988 3.968 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.010 2.033 -0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.324 2.063 -1.272 1.00 0.00 H new ATOM 0 HG LEU A 75 5.319 4.665 -0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 75 4.836 5.024 1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.376 4.559 0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.206 3.363 1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 75 7.054 4.203 0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 75 6.510 2.510 1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 75 7.214 3.141 -0.424 1.00 0.00 H new ATOM 611 N GLU A 76 4.415 2.723 -4.155 1.00 0.00 N ATOM 612 CA GLU A 76 5.143 3.049 -5.379 1.00 0.00 C ATOM 613 C GLU A 76 4.686 4.391 -5.945 1.00 0.00 C ATOM 614 O GLU A 76 3.526 4.555 -6.319 1.00 0.00 O ATOM 615 CB GLU A 76 4.947 1.946 -6.421 1.00 0.00 C ATOM 616 CG GLU A 76 5.722 2.178 -7.708 1.00 0.00 C ATOM 617 CD GLU A 76 7.059 1.462 -7.720 1.00 0.00 C ATOM 618 OE1 GLU A 76 7.080 0.238 -7.470 1.00 0.00 O ATOM 619 OE2 GLU A 76 8.085 2.126 -7.981 1.00 0.00 O ATOM 0 H GLU A 76 3.967 1.807 -4.160 1.00 0.00 H new ATOM 0 HA GLU A 76 6.203 3.123 -5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.252 0.993 -5.990 1.00 0.00 H new ATOM 0 HB3 GLU A 76 3.886 1.864 -6.656 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.124 1.838 -8.554 1.00 0.00 H new ATOM 0 HG3 GLU A 76 5.885 3.247 -7.842 1.00 0.00 H new ATOM 626 N ASN A 77 5.607 5.348 -6.000 1.00 0.00 N ATOM 627 CA ASN A 77 5.302 6.681 -6.513 1.00 0.00 C ATOM 628 C ASN A 77 4.667 6.611 -7.899 1.00 0.00 C ATOM 629 O ASN A 77 3.745 7.364 -8.210 1.00 0.00 O ATOM 630 CB ASN A 77 6.574 7.531 -6.566 1.00 0.00 C ATOM 631 CG ASN A 77 6.299 8.967 -6.929 1.00 0.00 C ATOM 632 OD1 ASN A 77 5.153 9.364 -7.140 1.00 0.00 O ATOM 633 ND2 ASN A 77 7.358 9.755 -7.003 1.00 0.00 N ATOM 0 H ASN A 77 6.573 5.226 -5.695 1.00 0.00 H new ATOM 0 HA ASN A 77 4.586 7.144 -5.834 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.071 7.494 -5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 77 7.263 7.102 -7.294 1.00 0.00 H new ATOM 0 HD21 ASN A 77 7.245 10.740 -7.244 1.00 0.00 H new ATOM 0 HD22 ASN A 77 8.288 9.378 -6.819 1.00 0.00 H new ATOM 640 N ARG A 78 5.170 5.702 -8.726 1.00 0.00 N ATOM 641 CA ARG A 78 4.654 5.533 -10.080 1.00 0.00 C ATOM 642 C ARG A 78 3.334 4.762 -10.083 1.00 0.00 C ATOM 643 O ARG A 78 2.651 4.695 -11.106 1.00 0.00 O ATOM 644 CB ARG A 78 5.682 4.807 -10.950 1.00 0.00 C ATOM 645 CG ARG A 78 6.959 5.602 -11.176 1.00 0.00 C ATOM 646 CD ARG A 78 8.119 5.040 -10.369 1.00 0.00 C ATOM 647 NE ARG A 78 8.945 6.095 -9.790 1.00 0.00 N ATOM 648 CZ ARG A 78 10.171 5.897 -9.308 1.00 0.00 C ATOM 649 NH1 ARG A 78 10.714 4.687 -9.335 1.00 0.00 N ATOM 650 NH2 ARG A 78 10.853 6.913 -8.797 1.00 0.00 N ATOM 0 H ARG A 78 5.934 5.071 -8.483 1.00 0.00 H new ATOM 0 HA ARG A 78 4.468 6.525 -10.491 1.00 0.00 H new ATOM 0 HB2 ARG A 78 5.934 3.856 -10.482 1.00 0.00 H new ATOM 0 HB3 ARG A 78 5.231 4.578 -11.916 1.00 0.00 H new ATOM 0 HG2 ARG A 78 7.213 5.590 -12.236 1.00 0.00 H new ATOM 0 HG3 ARG A 78 6.794 6.643 -10.900 1.00 0.00 H new ATOM 0 HD2 ARG A 78 7.732 4.404 -9.572 1.00 0.00 H new ATOM 0 HD3 ARG A 78 8.734 4.409 -11.010 1.00 0.00 H new ATOM 0 HE ARG A 78 8.561 7.039 -9.752 1.00 0.00 H new ATOM 0 HH11 ARG A 78 10.192 3.903 -9.726 1.00 0.00 H new ATOM 0 HH12 ARG A 78 11.653 4.541 -8.965 1.00 0.00 H new ATOM 0 HH21 ARG A 78 10.439 7.845 -8.773 1.00 0.00 H new ATOM 0 HH22 ARG A 78 11.792 6.763 -8.428 1.00 0.00 H new ATOM 664 N CYS A 79 2.980 4.182 -8.940 1.00 0.00 N ATOM 665 CA CYS A 79 1.742 3.417 -8.825 1.00 0.00 C ATOM 666 C CYS A 79 0.762 4.096 -7.873 1.00 0.00 C ATOM 667 O CYS A 79 1.164 4.775 -6.928 1.00 0.00 O ATOM 668 CB CYS A 79 2.040 1.999 -8.336 1.00 0.00 C ATOM 669 SG CYS A 79 0.841 0.759 -8.883 1.00 0.00 S ATOM 0 H CYS A 79 3.531 4.227 -8.083 1.00 0.00 H new ATOM 0 HA CYS A 79 1.284 3.369 -9.813 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.031 1.708 -8.683 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.072 2.002 -7.246 1.00 0.00 H new ATOM 0 HG CYS A 79 0.843 -0.242 -8.053 1.00 0.00 H new ATOM 674 N SER A 80 -0.527 3.902 -8.126 1.00 0.00 N ATOM 675 CA SER A 80 -1.571 4.485 -7.294 1.00 0.00 C ATOM 676 C SER A 80 -2.781 3.558 -7.234 1.00 0.00 C ATOM 677 O SER A 80 -3.882 3.925 -7.644 1.00 0.00 O ATOM 678 CB SER A 80 -1.985 5.855 -7.837 1.00 0.00 C ATOM 679 OG SER A 80 -0.852 6.609 -8.234 1.00 0.00 O ATOM 0 H SER A 80 -0.875 3.343 -8.905 1.00 0.00 H new ATOM 0 HA SER A 80 -1.176 4.613 -6.286 1.00 0.00 H new ATOM 0 HB2 SER A 80 -2.656 5.726 -8.686 1.00 0.00 H new ATOM 0 HB3 SER A 80 -2.539 6.400 -7.073 1.00 0.00 H new ATOM 0 HG SER A 80 -0.950 7.534 -7.925 1.00 0.00 H new ATOM 685 N TYR A 81 -2.562 2.347 -6.732 1.00 0.00 N ATOM 686 CA TYR A 81 -3.628 1.358 -6.631 1.00 0.00 C ATOM 687 C TYR A 81 -4.076 1.166 -5.185 1.00 0.00 C ATOM 688 O TYR A 81 -3.271 1.239 -4.254 1.00 0.00 O ATOM 689 CB TYR A 81 -3.161 0.022 -7.212 1.00 0.00 C ATOM 690 CG TYR A 81 -3.635 -0.221 -8.627 1.00 0.00 C ATOM 691 CD1 TYR A 81 -2.957 0.320 -9.711 1.00 0.00 C ATOM 692 CD2 TYR A 81 -4.763 -0.994 -8.878 1.00 0.00 C ATOM 693 CE1 TYR A 81 -3.388 0.100 -11.005 1.00 0.00 C ATOM 694 CE2 TYR A 81 -5.200 -1.220 -10.169 1.00 0.00 C ATOM 695 CZ TYR A 81 -4.510 -0.671 -11.229 1.00 0.00 C ATOM 696 OH TYR A 81 -4.943 -0.893 -12.516 1.00 0.00 O ATOM 0 H TYR A 81 -1.656 2.027 -6.389 1.00 0.00 H new ATOM 0 HA TYR A 81 -4.480 1.726 -7.203 1.00 0.00 H new ATOM 0 HB2 TYR A 81 -2.072 -0.013 -7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 81 -3.518 -0.787 -6.574 1.00 0.00 H new ATOM 0 HD1 TYR A 81 -2.078 0.923 -9.540 1.00 0.00 H new ATOM 0 HD2 TYR A 81 -5.307 -1.425 -8.050 1.00 0.00 H new ATOM 0 HE1 TYR A 81 -2.849 0.529 -11.837 1.00 0.00 H new ATOM 0 HE2 TYR A 81 -6.078 -1.824 -10.347 1.00 0.00 H new ATOM 0 HH TYR A 81 -5.745 -1.456 -12.499 1.00 0.00 H new ATOM 706 N VAL A 82 -5.369 0.909 -5.012 1.00 0.00 N ATOM 707 CA VAL A 82 -5.943 0.692 -3.690 1.00 0.00 C ATOM 708 C VAL A 82 -6.185 -0.794 -3.446 1.00 0.00 C ATOM 709 O VAL A 82 -6.866 -1.456 -4.230 1.00 0.00 O ATOM 710 CB VAL A 82 -7.276 1.446 -3.520 1.00 0.00 C ATOM 711 CG1 VAL A 82 -7.721 1.420 -2.066 1.00 0.00 C ATOM 712 CG2 VAL A 82 -7.155 2.878 -4.019 1.00 0.00 C ATOM 0 H VAL A 82 -6.042 0.846 -5.776 1.00 0.00 H new ATOM 0 HA VAL A 82 -5.225 1.075 -2.965 1.00 0.00 H new ATOM 0 HB VAL A 82 -8.033 0.941 -4.121 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -8.664 1.957 -1.964 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -7.855 0.387 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.963 1.897 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -8.108 3.390 -3.889 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -6.383 3.397 -3.451 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -6.887 2.874 -5.075 1.00 0.00 H new ATOM 722 N GLY A 83 -5.625 -1.315 -2.361 1.00 0.00 N ATOM 723 CA GLY A 83 -5.796 -2.721 -2.047 1.00 0.00 C ATOM 724 C GLY A 83 -6.062 -2.965 -0.576 1.00 0.00 C ATOM 725 O GLY A 83 -5.750 -2.127 0.269 1.00 0.00 O ATOM 0 H GLY A 83 -5.057 -0.791 -1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -6.624 -3.121 -2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.901 -3.267 -2.345 1.00 0.00 H new ATOM 729 N CYS A 84 -6.642 -4.121 -0.270 1.00 0.00 N ATOM 730 CA CYS A 84 -6.950 -4.483 1.108 1.00 0.00 C ATOM 731 C CYS A 84 -5.941 -5.499 1.638 1.00 0.00 C ATOM 732 O CYS A 84 -5.499 -6.387 0.907 1.00 0.00 O ATOM 733 CB CYS A 84 -8.371 -5.044 1.214 1.00 0.00 C ATOM 734 SG CYS A 84 -8.797 -6.247 -0.070 1.00 0.00 S ATOM 0 H CYS A 84 -6.908 -4.824 -0.959 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.886 -3.581 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -8.491 -5.514 2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -9.080 -4.217 1.169 1.00 0.00 H new ATOM 0 HG CYS A 84 -9.859 -5.847 -0.704 1.00 0.00 H new ATOM 739 N GLY A 85 -5.575 -5.355 2.908 1.00 0.00 N ATOM 740 CA GLY A 85 -4.613 -6.258 3.513 1.00 0.00 C ATOM 741 C GLY A 85 -5.188 -7.633 3.794 1.00 0.00 C ATOM 742 O GLY A 85 -6.243 -7.994 3.271 1.00 0.00 O ATOM 0 H GLY A 85 -5.928 -4.628 3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 85 -3.752 -6.358 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 85 -4.251 -5.824 4.445 1.00 0.00 H new ATOM 746 N GLU A 86 -4.487 -8.402 4.622 1.00 0.00 N ATOM 747 CA GLU A 86 -4.923 -9.747 4.977 1.00 0.00 C ATOM 748 C GLU A 86 -6.290 -9.727 5.655 1.00 0.00 C ATOM 749 O GLU A 86 -6.983 -10.744 5.704 1.00 0.00 O ATOM 750 CB GLU A 86 -3.897 -10.410 5.898 1.00 0.00 C ATOM 751 CG GLU A 86 -3.668 -9.655 7.197 1.00 0.00 C ATOM 752 CD GLU A 86 -2.256 -9.112 7.317 1.00 0.00 C ATOM 753 OE1 GLU A 86 -1.347 -9.896 7.666 1.00 0.00 O ATOM 754 OE2 GLU A 86 -2.060 -7.906 7.063 1.00 0.00 O ATOM 0 H GLU A 86 -3.612 -8.115 5.060 1.00 0.00 H new ATOM 0 HA GLU A 86 -5.008 -10.323 4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -4.229 -11.422 6.129 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -2.949 -10.499 5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -4.377 -8.830 7.263 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -3.871 -10.318 8.038 1.00 0.00 H new ATOM 761 N SER A 87 -6.674 -8.568 6.180 1.00 0.00 N ATOM 762 CA SER A 87 -7.958 -8.425 6.855 1.00 0.00 C ATOM 763 C SER A 87 -9.119 -8.689 5.898 1.00 0.00 C ATOM 764 O SER A 87 -10.249 -8.914 6.331 1.00 0.00 O ATOM 765 CB SER A 87 -8.088 -7.023 7.454 1.00 0.00 C ATOM 766 OG SER A 87 -8.706 -7.068 8.728 1.00 0.00 O ATOM 0 H SER A 87 -6.115 -7.715 6.151 1.00 0.00 H new ATOM 0 HA SER A 87 -7.999 -9.164 7.655 1.00 0.00 H new ATOM 0 HB2 SER A 87 -7.101 -6.568 7.541 1.00 0.00 H new ATOM 0 HB3 SER A 87 -8.672 -6.391 6.785 1.00 0.00 H new ATOM 0 HG SER A 87 -8.776 -6.160 9.090 1.00 0.00 H new ATOM 772 N GLN A 88 -8.840 -8.658 4.595 1.00 0.00 N ATOM 773 CA GLN A 88 -9.873 -8.892 3.592 1.00 0.00 C ATOM 774 C GLN A 88 -9.481 -10.018 2.638 1.00 0.00 C ATOM 775 O GLN A 88 -10.031 -11.117 2.706 1.00 0.00 O ATOM 776 CB GLN A 88 -10.142 -7.610 2.805 1.00 0.00 C ATOM 777 CG GLN A 88 -10.583 -6.444 3.675 1.00 0.00 C ATOM 778 CD GLN A 88 -11.884 -5.822 3.203 1.00 0.00 C ATOM 779 OE1 GLN A 88 -11.897 -4.709 2.675 1.00 0.00 O ATOM 780 NE2 GLN A 88 -12.985 -6.540 3.391 1.00 0.00 N ATOM 0 H GLN A 88 -7.912 -8.474 4.213 1.00 0.00 H new ATOM 0 HA GLN A 88 -10.782 -9.194 4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.238 -7.328 2.265 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.911 -7.807 2.058 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.701 -6.787 4.703 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -9.802 -5.684 3.680 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -12.926 -7.457 3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -13.889 -6.174 3.094 1.00 0.00 H new ATOM 789 N VAL A 89 -8.534 -9.741 1.744 1.00 0.00 N ATOM 790 CA VAL A 89 -8.088 -10.741 0.776 1.00 0.00 C ATOM 791 C VAL A 89 -6.596 -10.614 0.470 1.00 0.00 C ATOM 792 O VAL A 89 -6.116 -11.146 -0.532 1.00 0.00 O ATOM 793 CB VAL A 89 -8.875 -10.630 -0.544 1.00 0.00 C ATOM 794 CG1 VAL A 89 -8.615 -11.842 -1.426 1.00 0.00 C ATOM 795 CG2 VAL A 89 -10.364 -10.470 -0.272 1.00 0.00 C ATOM 0 H VAL A 89 -8.063 -8.839 1.670 1.00 0.00 H new ATOM 0 HA VAL A 89 -8.274 -11.713 1.233 1.00 0.00 H new ATOM 0 HB VAL A 89 -8.530 -9.742 -1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -9.180 -11.745 -2.353 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -7.551 -11.905 -1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -8.928 -12.746 -0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -10.900 -10.393 -1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -10.728 -11.335 0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -10.532 -9.567 0.314 1.00 0.00 H new ATOM 805 N ASP A 90 -5.863 -9.913 1.331 1.00 0.00 N ATOM 806 CA ASP A 90 -4.424 -9.731 1.138 1.00 0.00 C ATOM 807 C ASP A 90 -4.124 -9.179 -0.254 1.00 0.00 C ATOM 808 O ASP A 90 -3.080 -9.474 -0.838 1.00 0.00 O ATOM 809 CB ASP A 90 -3.680 -11.057 1.334 1.00 0.00 C ATOM 810 CG ASP A 90 -4.333 -11.953 2.370 1.00 0.00 C ATOM 811 OD1 ASP A 90 -5.417 -12.501 2.082 1.00 0.00 O ATOM 812 OD2 ASP A 90 -3.758 -12.106 3.469 1.00 0.00 O ATOM 0 H ASP A 90 -6.238 -9.463 2.166 1.00 0.00 H new ATOM 0 HA ASP A 90 -4.079 -9.014 1.883 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -3.633 -11.586 0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -2.653 -10.850 1.635 1.00 0.00 H new ATOM 817 N HIS A 91 -5.043 -8.373 -0.779 1.00 0.00 N ATOM 818 CA HIS A 91 -4.875 -7.781 -2.101 1.00 0.00 C ATOM 819 C HIS A 91 -3.555 -7.026 -2.191 1.00 0.00 C ATOM 820 O HIS A 91 -2.883 -7.050 -3.222 1.00 0.00 O ATOM 821 CB HIS A 91 -6.042 -6.844 -2.418 1.00 0.00 C ATOM 822 CG HIS A 91 -7.047 -7.441 -3.351 1.00 0.00 C ATOM 823 ND1 HIS A 91 -8.394 -7.242 -3.173 1.00 0.00 N ATOM 824 CD2 HIS A 91 -6.855 -8.223 -4.441 1.00 0.00 C ATOM 825 CE1 HIS A 91 -8.990 -7.902 -4.149 1.00 0.00 C ATOM 826 NE2 HIS A 91 -8.098 -8.513 -4.944 1.00 0.00 N ATOM 0 H HIS A 91 -5.911 -8.116 -0.309 1.00 0.00 H new ATOM 0 HA HIS A 91 -4.862 -8.586 -2.835 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -6.539 -6.568 -1.488 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -5.652 -5.925 -2.856 1.00 0.00 H new ATOM 0 HD1 HIS A 91 -8.842 -6.696 -2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -5.906 -8.554 -4.837 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -10.060 -7.945 -4.290 1.00 0.00 H new ATOM 834 N SER A 92 -3.183 -6.362 -1.102 1.00 0.00 N ATOM 835 CA SER A 92 -1.937 -5.609 -1.060 1.00 0.00 C ATOM 836 C SER A 92 -0.750 -6.528 -1.331 1.00 0.00 C ATOM 837 O SER A 92 0.215 -6.139 -1.992 1.00 0.00 O ATOM 838 CB SER A 92 -1.771 -4.924 0.297 1.00 0.00 C ATOM 839 OG SER A 92 -1.197 -3.637 0.153 1.00 0.00 O ATOM 0 H SER A 92 -3.726 -6.330 -0.239 1.00 0.00 H new ATOM 0 HA SER A 92 -1.973 -4.844 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 92 -2.741 -4.840 0.786 1.00 0.00 H new ATOM 0 HB3 SER A 92 -1.141 -5.536 0.942 1.00 0.00 H new ATOM 0 HG SER A 92 -1.908 -2.973 0.036 1.00 0.00 H new ATOM 845 N THR A 93 -0.834 -7.755 -0.825 1.00 0.00 N ATOM 846 CA THR A 93 0.228 -8.733 -1.017 1.00 0.00 C ATOM 847 C THR A 93 0.266 -9.200 -2.468 1.00 0.00 C ATOM 848 O THR A 93 1.326 -9.225 -3.096 1.00 0.00 O ATOM 849 CB THR A 93 0.028 -9.930 -0.087 1.00 0.00 C ATOM 850 OG1 THR A 93 -0.524 -9.517 1.150 1.00 0.00 O ATOM 851 CG2 THR A 93 1.310 -10.679 0.209 1.00 0.00 C ATOM 0 H THR A 93 -1.626 -8.094 -0.280 1.00 0.00 H new ATOM 0 HA THR A 93 1.179 -8.257 -0.776 1.00 0.00 H new ATOM 0 HB THR A 93 -0.650 -10.598 -0.618 1.00 0.00 H new ATOM 0 HG1 THR A 93 -0.072 -8.703 1.454 1.00 0.00 H new ATOM 0 HG21 THR A 93 1.097 -11.516 0.874 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.735 -11.054 -0.722 1.00 0.00 H new ATOM 0 HG23 THR A 93 2.022 -10.007 0.688 1.00 0.00 H new ATOM 859 N ILE A 94 -0.898 -9.558 -3.000 1.00 0.00 N ATOM 860 CA ILE A 94 -0.989 -10.012 -4.384 1.00 0.00 C ATOM 861 C ILE A 94 -0.488 -8.931 -5.330 1.00 0.00 C ATOM 862 O ILE A 94 0.370 -9.178 -6.177 1.00 0.00 O ATOM 863 CB ILE A 94 -2.431 -10.392 -4.780 1.00 0.00 C ATOM 864 CG1 ILE A 94 -3.127 -11.141 -3.638 1.00 0.00 C ATOM 865 CG2 ILE A 94 -2.422 -11.233 -6.049 1.00 0.00 C ATOM 866 CD1 ILE A 94 -4.458 -11.750 -4.027 1.00 0.00 C ATOM 0 H ILE A 94 -1.786 -9.543 -2.498 1.00 0.00 H new ATOM 0 HA ILE A 94 -0.365 -10.902 -4.464 1.00 0.00 H new ATOM 0 HB ILE A 94 -2.991 -9.477 -4.974 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -2.468 -11.931 -3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -3.282 -10.453 -2.806 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -3.445 -11.495 -6.319 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -1.967 -10.664 -6.860 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -1.847 -12.143 -5.878 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.889 -12.263 -3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.136 -10.963 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -4.309 -12.464 -4.837 1.00 0.00 H new ATOM 878 N HIS A 95 -1.023 -7.725 -5.168 1.00 0.00 N ATOM 879 CA HIS A 95 -0.621 -6.596 -5.998 1.00 0.00 C ATOM 880 C HIS A 95 0.878 -6.354 -5.862 1.00 0.00 C ATOM 881 O HIS A 95 1.554 -6.008 -6.831 1.00 0.00 O ATOM 882 CB HIS A 95 -1.397 -5.336 -5.602 1.00 0.00 C ATOM 883 CG HIS A 95 -0.911 -4.088 -6.278 1.00 0.00 C ATOM 884 ND1 HIS A 95 -1.650 -3.371 -7.192 1.00 0.00 N ATOM 885 CD2 HIS A 95 0.271 -3.432 -6.155 1.00 0.00 C ATOM 886 CE1 HIS A 95 -0.912 -2.326 -7.589 1.00 0.00 C ATOM 887 NE2 HIS A 95 0.264 -2.317 -6.990 1.00 0.00 N ATOM 0 H HIS A 95 -1.734 -7.505 -4.471 1.00 0.00 H new ATOM 0 HA HIS A 95 -0.849 -6.830 -7.038 1.00 0.00 H new ATOM 0 HB2 HIS A 95 -2.451 -5.480 -5.840 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -1.329 -5.203 -4.522 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -2.593 -3.596 -7.510 1.00 0.00 H new ATOM 0 HD2 HIS A 95 1.087 -3.727 -5.512 1.00 0.00 H new ATOM 0 HE1 HIS A 95 -1.237 -1.587 -8.306 1.00 0.00 H new ATOM 895 N SER A 96 1.389 -6.545 -4.649 1.00 0.00 N ATOM 896 CA SER A 96 2.808 -6.353 -4.381 1.00 0.00 C ATOM 897 C SER A 96 3.653 -7.278 -5.252 1.00 0.00 C ATOM 898 O SER A 96 4.645 -6.856 -5.838 1.00 0.00 O ATOM 899 CB SER A 96 3.107 -6.603 -2.901 1.00 0.00 C ATOM 900 OG SER A 96 4.477 -6.902 -2.697 1.00 0.00 O ATOM 0 H SER A 96 0.841 -6.832 -3.838 1.00 0.00 H new ATOM 0 HA SER A 96 3.065 -5.322 -4.624 1.00 0.00 H new ATOM 0 HB2 SER A 96 2.834 -5.723 -2.319 1.00 0.00 H new ATOM 0 HB3 SER A 96 2.494 -7.428 -2.538 1.00 0.00 H new ATOM 0 HG SER A 96 5.028 -6.280 -3.217 1.00 0.00 H new ATOM 906 N GLN A 97 3.263 -8.543 -5.333 1.00 0.00 N ATOM 907 CA GLN A 97 4.005 -9.507 -6.137 1.00 0.00 C ATOM 908 C GLN A 97 3.829 -9.230 -7.630 1.00 0.00 C ATOM 909 O GLN A 97 4.802 -9.188 -8.384 1.00 0.00 O ATOM 910 CB GLN A 97 3.549 -10.930 -5.815 1.00 0.00 C ATOM 911 CG GLN A 97 4.135 -11.478 -4.524 1.00 0.00 C ATOM 912 CD GLN A 97 3.485 -10.883 -3.291 1.00 0.00 C ATOM 913 OE1 GLN A 97 2.646 -11.515 -2.651 1.00 0.00 O ATOM 914 NE2 GLN A 97 3.870 -9.657 -2.952 1.00 0.00 N ATOM 0 H GLN A 97 2.445 -8.924 -4.857 1.00 0.00 H new ATOM 0 HA GLN A 97 5.062 -9.405 -5.891 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.461 -10.948 -5.747 1.00 0.00 H new ATOM 0 HB3 GLN A 97 3.828 -11.587 -6.639 1.00 0.00 H new ATOM 0 HG2 GLN A 97 4.016 -12.561 -4.506 1.00 0.00 H new ATOM 0 HG3 GLN A 97 5.206 -11.275 -4.500 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.569 -9.169 -3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 97 3.466 -9.204 -2.132 1.00 0.00 H new ATOM 923 N GLU A 98 2.581 -9.051 -8.049 1.00 0.00 N ATOM 924 CA GLU A 98 2.262 -8.794 -9.452 1.00 0.00 C ATOM 925 C GLU A 98 3.105 -7.663 -10.042 1.00 0.00 C ATOM 926 O GLU A 98 3.666 -7.803 -11.129 1.00 0.00 O ATOM 927 CB GLU A 98 0.776 -8.460 -9.599 1.00 0.00 C ATOM 928 CG GLU A 98 -0.100 -9.678 -9.844 1.00 0.00 C ATOM 929 CD GLU A 98 -0.912 -9.568 -11.120 1.00 0.00 C ATOM 930 OE1 GLU A 98 -0.807 -10.476 -11.971 1.00 0.00 O ATOM 931 OE2 GLU A 98 -1.654 -8.574 -11.267 1.00 0.00 O ATOM 0 H GLU A 98 1.768 -9.079 -7.434 1.00 0.00 H new ATOM 0 HA GLU A 98 2.496 -9.702 -10.007 1.00 0.00 H new ATOM 0 HB2 GLU A 98 0.435 -7.953 -8.696 1.00 0.00 H new ATOM 0 HB3 GLU A 98 0.649 -7.760 -10.425 1.00 0.00 H new ATOM 0 HG2 GLU A 98 0.528 -10.568 -9.893 1.00 0.00 H new ATOM 0 HG3 GLU A 98 -0.775 -9.811 -8.999 1.00 0.00 H new ATOM 938 N THR A 99 3.180 -6.540 -9.335 1.00 0.00 N ATOM 939 CA THR A 99 3.944 -5.391 -9.816 1.00 0.00 C ATOM 940 C THR A 99 5.305 -5.279 -9.133 1.00 0.00 C ATOM 941 O THR A 99 6.004 -4.280 -9.295 1.00 0.00 O ATOM 942 CB THR A 99 3.154 -4.101 -9.592 1.00 0.00 C ATOM 943 OG1 THR A 99 2.759 -3.988 -8.236 1.00 0.00 O ATOM 944 CG2 THR A 99 1.907 -4.006 -10.444 1.00 0.00 C ATOM 0 H THR A 99 2.725 -6.400 -8.433 1.00 0.00 H new ATOM 0 HA THR A 99 4.115 -5.542 -10.882 1.00 0.00 H new ATOM 0 HB THR A 99 3.829 -3.294 -9.877 1.00 0.00 H new ATOM 0 HG1 THR A 99 2.600 -3.046 -8.019 1.00 0.00 H new ATOM 0 HG21 THR A 99 1.394 -3.067 -10.235 1.00 0.00 H new ATOM 0 HG22 THR A 99 2.183 -4.042 -11.498 1.00 0.00 H new ATOM 0 HG23 THR A 99 1.244 -4.840 -10.213 1.00 0.00 H new ATOM 952 N LYS A 100 5.682 -6.298 -8.370 1.00 0.00 N ATOM 953 CA LYS A 100 6.962 -6.286 -7.671 1.00 0.00 C ATOM 954 C LYS A 100 7.045 -5.112 -6.695 1.00 0.00 C ATOM 955 O LYS A 100 8.136 -4.699 -6.300 1.00 0.00 O ATOM 956 CB LYS A 100 8.113 -6.209 -8.675 1.00 0.00 C ATOM 957 CG LYS A 100 8.536 -7.563 -9.220 1.00 0.00 C ATOM 958 CD LYS A 100 9.793 -8.073 -8.534 1.00 0.00 C ATOM 959 CE LYS A 100 10.217 -9.427 -9.080 1.00 0.00 C ATOM 960 NZ LYS A 100 11.246 -10.075 -8.221 1.00 0.00 N ATOM 0 H LYS A 100 5.124 -7.138 -8.220 1.00 0.00 H new ATOM 0 HA LYS A 100 7.043 -7.212 -7.102 1.00 0.00 H new ATOM 0 HB2 LYS A 100 7.817 -5.568 -9.506 1.00 0.00 H new ATOM 0 HB3 LYS A 100 8.970 -5.735 -8.197 1.00 0.00 H new ATOM 0 HG2 LYS A 100 7.728 -8.281 -9.081 1.00 0.00 H new ATOM 0 HG3 LYS A 100 8.712 -7.485 -10.293 1.00 0.00 H new ATOM 0 HD2 LYS A 100 10.601 -7.355 -8.673 1.00 0.00 H new ATOM 0 HD3 LYS A 100 9.617 -8.151 -7.461 1.00 0.00 H new ATOM 0 HE2 LYS A 100 9.345 -10.077 -9.155 1.00 0.00 H new ATOM 0 HE3 LYS A 100 10.611 -9.304 -10.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 11.348 -11.073 -8.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 12.157 -9.588 -8.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 10.953 -10.018 -7.225 1.00 0.00 H new ATOM 974 N HIS A 101 5.888 -4.594 -6.289 1.00 0.00 N ATOM 975 CA HIS A 101 5.832 -3.489 -5.340 1.00 0.00 C ATOM 976 C HIS A 101 5.773 -4.037 -3.919 1.00 0.00 C ATOM 977 O HIS A 101 4.706 -4.403 -3.428 1.00 0.00 O ATOM 978 CB HIS A 101 4.610 -2.607 -5.616 1.00 0.00 C ATOM 979 CG HIS A 101 4.584 -2.030 -6.999 1.00 0.00 C ATOM 980 ND1 HIS A 101 3.462 -1.413 -7.500 1.00 0.00 N ATOM 981 CD2 HIS A 101 5.562 -2.001 -7.936 1.00 0.00 C ATOM 982 CE1 HIS A 101 3.780 -1.026 -8.723 1.00 0.00 C ATOM 983 NE2 HIS A 101 5.042 -1.360 -9.031 1.00 0.00 N ATOM 0 H HIS A 101 4.976 -4.924 -6.604 1.00 0.00 H new ATOM 0 HA HIS A 101 6.729 -2.880 -5.454 1.00 0.00 H new ATOM 0 HB2 HIS A 101 3.706 -3.195 -5.460 1.00 0.00 H new ATOM 0 HB3 HIS A 101 4.589 -1.793 -4.892 1.00 0.00 H new ATOM 0 HD1 HIS A 101 2.569 -1.281 -7.026 1.00 0.00 H new ATOM 0 HD2 HIS A 101 6.559 -2.405 -7.839 1.00 0.00 H new ATOM 0 HE1 HIS A 101 3.108 -0.506 -9.390 1.00 0.00 H new ATOM 991 N TYR A 102 6.930 -4.111 -3.270 1.00 0.00 N ATOM 992 CA TYR A 102 7.014 -4.640 -1.913 1.00 0.00 C ATOM 993 C TYR A 102 6.756 -3.567 -0.857 1.00 0.00 C ATOM 994 O TYR A 102 6.977 -3.798 0.332 1.00 0.00 O ATOM 995 CB TYR A 102 8.388 -5.268 -1.683 1.00 0.00 C ATOM 996 CG TYR A 102 8.722 -6.371 -2.661 1.00 0.00 C ATOM 997 CD1 TYR A 102 8.323 -7.680 -2.422 1.00 0.00 C ATOM 998 CD2 TYR A 102 9.434 -6.105 -3.823 1.00 0.00 C ATOM 999 CE1 TYR A 102 8.625 -8.693 -3.313 1.00 0.00 C ATOM 1000 CE2 TYR A 102 9.739 -7.111 -4.720 1.00 0.00 C ATOM 1001 CZ TYR A 102 9.333 -8.403 -4.461 1.00 0.00 C ATOM 1002 OH TYR A 102 9.635 -9.407 -5.351 1.00 0.00 O ATOM 0 H TYR A 102 7.823 -3.811 -3.662 1.00 0.00 H new ATOM 0 HA TYR A 102 6.236 -5.397 -1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 102 9.149 -4.491 -1.751 1.00 0.00 H new ATOM 0 HB3 TYR A 102 8.430 -5.667 -0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 102 7.767 -7.910 -1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 102 9.755 -5.095 -4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 102 8.308 -9.706 -3.111 1.00 0.00 H new ATOM 0 HE2 TYR A 102 10.293 -6.886 -5.620 1.00 0.00 H new ATOM 0 HH TYR A 102 8.939 -10.096 -5.316 1.00 0.00 H new ATOM 1012 N LEU A 103 6.287 -2.397 -1.283 1.00 0.00 N ATOM 1013 CA LEU A 103 6.006 -1.314 -0.348 1.00 0.00 C ATOM 1014 C LEU A 103 4.516 -0.997 -0.302 1.00 0.00 C ATOM 1015 O LEU A 103 3.922 -0.588 -1.302 1.00 0.00 O ATOM 1016 CB LEU A 103 6.790 -0.055 -0.722 1.00 0.00 C ATOM 1017 CG LEU A 103 8.213 0.023 -0.163 1.00 0.00 C ATOM 1018 CD1 LEU A 103 8.215 -0.203 1.342 1.00 0.00 C ATOM 1019 CD2 LEU A 103 9.117 -0.982 -0.861 1.00 0.00 C ATOM 0 H LEU A 103 6.095 -2.177 -2.260 1.00 0.00 H new ATOM 0 HA LEU A 103 6.321 -1.647 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 103 6.841 0.011 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 103 6.233 0.816 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 103 8.601 1.023 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 103 9.237 -0.143 1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 103 7.605 0.560 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 103 7.805 -1.188 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 103 10.124 -0.912 -0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 103 8.731 -1.989 -0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 103 9.145 -0.766 -1.929 1.00 0.00 H new ATOM 1031 N THR A 104 3.922 -1.183 0.870 1.00 0.00 N ATOM 1032 CA THR A 104 2.501 -0.914 1.062 1.00 0.00 C ATOM 1033 C THR A 104 2.280 -0.093 2.327 1.00 0.00 C ATOM 1034 O THR A 104 2.877 -0.369 3.366 1.00 0.00 O ATOM 1035 CB THR A 104 1.717 -2.225 1.142 1.00 0.00 C ATOM 1036 OG1 THR A 104 0.333 -1.972 1.304 1.00 0.00 O ATOM 1037 CG2 THR A 104 2.158 -3.119 2.281 1.00 0.00 C ATOM 0 H THR A 104 4.403 -1.520 1.704 1.00 0.00 H new ATOM 0 HA THR A 104 2.141 -0.342 0.207 1.00 0.00 H new ATOM 0 HB THR A 104 1.917 -2.739 0.202 1.00 0.00 H new ATOM 0 HG1 THR A 104 -0.167 -2.808 1.199 1.00 0.00 H new ATOM 0 HG21 THR A 104 1.561 -4.031 2.280 1.00 0.00 H new ATOM 0 HG22 THR A 104 3.211 -3.374 2.157 1.00 0.00 H new ATOM 0 HG23 THR A 104 2.020 -2.597 3.228 1.00 0.00 H new ATOM 1045 N VAL A 105 1.428 0.922 2.234 1.00 0.00 N ATOM 1046 CA VAL A 105 1.146 1.782 3.376 1.00 0.00 C ATOM 1047 C VAL A 105 -0.334 1.756 3.743 1.00 0.00 C ATOM 1048 O VAL A 105 -1.190 2.139 2.945 1.00 0.00 O ATOM 1049 CB VAL A 105 1.574 3.238 3.099 1.00 0.00 C ATOM 1050 CG1 VAL A 105 0.788 3.819 1.932 1.00 0.00 C ATOM 1051 CG2 VAL A 105 1.400 4.093 4.346 1.00 0.00 C ATOM 0 H VAL A 105 0.923 1.168 1.383 1.00 0.00 H new ATOM 0 HA VAL A 105 1.725 1.392 4.213 1.00 0.00 H new ATOM 0 HB VAL A 105 2.630 3.238 2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 105 1.106 4.846 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 105 0.970 3.223 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.276 3.804 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 105 1.707 5.117 4.131 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.353 4.084 4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 105 2.015 3.691 5.151 1.00 0.00 H new ATOM 1061 N ASN A 106 -0.627 1.309 4.961 1.00 0.00 N ATOM 1062 CA ASN A 106 -2.003 1.243 5.437 1.00 0.00 C ATOM 1063 C ASN A 106 -2.562 2.646 5.644 1.00 0.00 C ATOM 1064 O ASN A 106 -2.028 3.426 6.427 1.00 0.00 O ATOM 1065 CB ASN A 106 -2.083 0.449 6.744 1.00 0.00 C ATOM 1066 CG ASN A 106 -1.022 0.868 7.742 1.00 0.00 C ATOM 1067 OD1 ASN A 106 -1.075 1.964 8.301 1.00 0.00 O ATOM 1068 ND2 ASN A 106 -0.050 -0.006 7.973 1.00 0.00 N ATOM 0 H ASN A 106 0.069 0.988 5.634 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.601 0.733 4.682 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -3.069 0.585 7.188 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.974 -0.614 6.527 1.00 0.00 H new ATOM 0 HD21 ASN A 106 0.692 0.220 8.636 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -0.045 -0.903 7.488 1.00 0.00 H new ATOM 1075 N LEU A 107 -3.635 2.961 4.928 1.00 0.00 N ATOM 1076 CA LEU A 107 -4.263 4.275 5.026 1.00 0.00 C ATOM 1077 C LEU A 107 -5.006 4.452 6.351 1.00 0.00 C ATOM 1078 O LEU A 107 -5.481 5.544 6.658 1.00 0.00 O ATOM 1079 CB LEU A 107 -5.226 4.483 3.857 1.00 0.00 C ATOM 1080 CG LEU A 107 -4.649 4.148 2.479 1.00 0.00 C ATOM 1081 CD1 LEU A 107 -5.597 3.246 1.700 1.00 0.00 C ATOM 1082 CD2 LEU A 107 -4.359 5.422 1.698 1.00 0.00 C ATOM 0 H LEU A 107 -4.089 2.325 4.273 1.00 0.00 H new ATOM 0 HA LEU A 107 -3.472 5.024 4.986 1.00 0.00 H new ATOM 0 HB2 LEU A 107 -6.113 3.871 4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 107 -5.553 5.523 3.855 1.00 0.00 H new ATOM 0 HG LEU A 107 -3.712 3.611 2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 107 -5.166 3.021 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 107 -5.751 2.318 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 107 -6.553 3.752 1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 107 -3.949 5.165 0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 107 -5.282 5.987 1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 107 -3.637 6.028 2.246 1.00 0.00 H new ATOM 1094 N THR A 108 -5.110 3.378 7.130 1.00 0.00 N ATOM 1095 CA THR A 108 -5.806 3.433 8.411 1.00 0.00 C ATOM 1096 C THR A 108 -4.923 4.041 9.498 1.00 0.00 C ATOM 1097 O THR A 108 -5.389 4.829 10.321 1.00 0.00 O ATOM 1098 CB THR A 108 -6.260 2.034 8.830 1.00 0.00 C ATOM 1099 OG1 THR A 108 -6.562 1.243 7.694 1.00 0.00 O ATOM 1100 CG2 THR A 108 -7.483 2.044 9.721 1.00 0.00 C ATOM 0 H THR A 108 -4.723 2.463 6.897 1.00 0.00 H new ATOM 0 HA THR A 108 -6.680 4.072 8.287 1.00 0.00 H new ATOM 0 HB THR A 108 -5.425 1.615 9.391 1.00 0.00 H new ATOM 0 HG1 THR A 108 -6.849 0.352 7.983 1.00 0.00 H new ATOM 0 HG21 THR A 108 -7.752 1.020 9.981 1.00 0.00 H new ATOM 0 HG22 THR A 108 -7.266 2.605 10.630 1.00 0.00 H new ATOM 0 HG23 THR A 108 -8.313 2.514 9.194 1.00 0.00 H new ATOM 1108 N THR A 109 -3.649 3.667 9.500 1.00 0.00 N ATOM 1109 CA THR A 109 -2.704 4.173 10.492 1.00 0.00 C ATOM 1110 C THR A 109 -1.556 4.943 9.837 1.00 0.00 C ATOM 1111 O THR A 109 -0.666 5.443 10.526 1.00 0.00 O ATOM 1112 CB THR A 109 -2.147 3.020 11.326 1.00 0.00 C ATOM 1113 OG1 THR A 109 -2.102 1.826 10.564 1.00 0.00 O ATOM 1114 CG2 THR A 109 -2.955 2.738 12.574 1.00 0.00 C ATOM 0 H THR A 109 -3.245 3.016 8.827 1.00 0.00 H new ATOM 0 HA THR A 109 -3.244 4.863 11.140 1.00 0.00 H new ATOM 0 HB THR A 109 -1.148 3.336 11.624 1.00 0.00 H new ATOM 0 HG1 THR A 109 -1.530 1.960 9.780 1.00 0.00 H new ATOM 0 HG21 THR A 109 -2.505 1.908 13.119 1.00 0.00 H new ATOM 0 HG22 THR A 109 -2.967 3.625 13.208 1.00 0.00 H new ATOM 0 HG23 THR A 109 -3.976 2.477 12.295 1.00 0.00 H new ATOM 1122 N LEU A 110 -1.576 5.036 8.511 1.00 0.00 N ATOM 1123 CA LEU A 110 -0.532 5.745 7.777 1.00 0.00 C ATOM 1124 C LEU A 110 0.840 5.134 8.056 1.00 0.00 C ATOM 1125 O LEU A 110 1.823 5.849 8.250 1.00 0.00 O ATOM 1126 CB LEU A 110 -0.535 7.229 8.153 1.00 0.00 C ATOM 1127 CG LEU A 110 -1.365 8.128 7.234 1.00 0.00 C ATOM 1128 CD1 LEU A 110 -1.456 9.535 7.804 1.00 0.00 C ATOM 1129 CD2 LEU A 110 -0.766 8.154 5.836 1.00 0.00 C ATOM 0 H LEU A 110 -2.303 4.630 7.922 1.00 0.00 H new ATOM 0 HA LEU A 110 -0.739 5.649 6.711 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -0.911 7.330 9.171 1.00 0.00 H new ATOM 0 HB3 LEU A 110 0.494 7.589 8.156 1.00 0.00 H new ATOM 0 HG LEU A 110 -2.374 7.720 7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -2.050 10.160 7.137 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.929 9.500 8.785 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -0.455 9.955 7.899 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -1.368 8.798 5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 110 0.253 8.539 5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -0.753 7.144 5.427 1.00 0.00 H new ATOM 1141 N ARG A 111 0.898 3.805 8.074 1.00 0.00 N ATOM 1142 CA ARG A 111 2.150 3.099 8.330 1.00 0.00 C ATOM 1143 C ARG A 111 2.599 2.319 7.096 1.00 0.00 C ATOM 1144 O ARG A 111 1.789 1.683 6.423 1.00 0.00 O ATOM 1145 CB ARG A 111 1.987 2.149 9.520 1.00 0.00 C ATOM 1146 CG ARG A 111 2.497 2.725 10.831 1.00 0.00 C ATOM 1147 CD ARG A 111 1.663 2.250 12.011 1.00 0.00 C ATOM 1148 NE ARG A 111 2.496 1.806 13.125 1.00 0.00 N ATOM 1149 CZ ARG A 111 2.012 1.410 14.301 1.00 0.00 C ATOM 1150 NH1 ARG A 111 0.702 1.401 14.519 1.00 0.00 N ATOM 1151 NH2 ARG A 111 2.839 1.021 15.261 1.00 0.00 N ATOM 0 H ARG A 111 0.095 3.197 7.915 1.00 0.00 H new ATOM 0 HA ARG A 111 2.915 3.839 8.566 1.00 0.00 H new ATOM 0 HB2 ARG A 111 0.933 1.895 9.630 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.518 1.221 9.309 1.00 0.00 H new ATOM 0 HG2 ARG A 111 3.537 2.433 10.978 1.00 0.00 H new ATOM 0 HG3 ARG A 111 2.476 3.814 10.784 1.00 0.00 H new ATOM 0 HD2 ARG A 111 1.013 3.059 12.344 1.00 0.00 H new ATOM 0 HD3 ARG A 111 1.017 1.432 11.693 1.00 0.00 H new ATOM 0 HE ARG A 111 3.508 1.799 12.995 1.00 0.00 H new ATOM 0 HH11 ARG A 111 0.061 1.698 13.784 1.00 0.00 H new ATOM 0 HH12 ARG A 111 0.337 1.097 15.422 1.00 0.00 H new ATOM 0 HH21 ARG A 111 3.846 1.025 15.099 1.00 0.00 H new ATOM 0 HH22 ARG A 111 2.468 0.718 16.162 1.00 0.00 H new ATOM 1165 N VAL A 112 3.896 2.372 6.810 1.00 0.00 N ATOM 1166 CA VAL A 112 4.457 1.670 5.660 1.00 0.00 C ATOM 1167 C VAL A 112 4.950 0.281 6.051 1.00 0.00 C ATOM 1168 O VAL A 112 5.362 0.057 7.190 1.00 0.00 O ATOM 1169 CB VAL A 112 5.620 2.457 5.031 1.00 0.00 C ATOM 1170 CG1 VAL A 112 6.052 1.819 3.719 1.00 0.00 C ATOM 1171 CG2 VAL A 112 5.228 3.912 4.819 1.00 0.00 C ATOM 0 H VAL A 112 4.579 2.894 7.359 1.00 0.00 H new ATOM 0 HA VAL A 112 3.656 1.576 4.927 1.00 0.00 H new ATOM 0 HB VAL A 112 6.466 2.428 5.718 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.875 2.390 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.378 0.795 3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 112 5.213 1.814 3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 112 6.063 4.453 4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 112 4.366 3.963 4.154 1.00 0.00 H new ATOM 0 HG23 VAL A 112 4.974 4.364 5.778 1.00 0.00 H new ATOM 1181 N TRP A 113 4.902 -0.651 5.104 1.00 0.00 N ATOM 1182 CA TRP A 113 5.340 -2.019 5.356 1.00 0.00 C ATOM 1183 C TRP A 113 6.156 -2.565 4.185 1.00 0.00 C ATOM 1184 O TRP A 113 5.869 -2.273 3.022 1.00 0.00 O ATOM 1185 CB TRP A 113 4.129 -2.920 5.616 1.00 0.00 C ATOM 1186 CG TRP A 113 4.487 -4.365 5.797 1.00 0.00 C ATOM 1187 CD1 TRP A 113 4.515 -5.329 4.831 1.00 0.00 C ATOM 1188 CD2 TRP A 113 4.865 -5.008 7.019 1.00 0.00 C ATOM 1189 NE1 TRP A 113 4.888 -6.532 5.377 1.00 0.00 N ATOM 1190 CE2 TRP A 113 5.109 -6.362 6.718 1.00 0.00 C ATOM 1191 CE3 TRP A 113 5.023 -4.572 8.338 1.00 0.00 C ATOM 1192 CZ2 TRP A 113 5.502 -7.281 7.687 1.00 0.00 C ATOM 1193 CZ3 TRP A 113 5.412 -5.486 9.299 1.00 0.00 C ATOM 1194 CH2 TRP A 113 5.649 -6.827 8.970 1.00 0.00 C ATOM 0 H TRP A 113 4.564 -0.484 4.156 1.00 0.00 H new ATOM 0 HA TRP A 113 5.979 -2.010 6.239 1.00 0.00 H new ATOM 0 HB2 TRP A 113 3.609 -2.568 6.507 1.00 0.00 H new ATOM 0 HB3 TRP A 113 3.432 -2.828 4.783 1.00 0.00 H new ATOM 0 HD1 TRP A 113 4.278 -5.169 3.790 1.00 0.00 H new ATOM 0 HE1 TRP A 113 4.985 -7.410 4.867 1.00 0.00 H new ATOM 0 HE3 TRP A 113 4.844 -3.540 8.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 113 5.684 -8.315 7.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 113 5.535 -5.161 10.321 1.00 0.00 H new ATOM 0 HH2 TRP A 113 5.954 -7.516 9.744 1.00 0.00 H new ATOM 1205 N CYS A 114 7.169 -3.365 4.509 1.00 0.00 N ATOM 1206 CA CYS A 114 8.035 -3.969 3.501 1.00 0.00 C ATOM 1207 C CYS A 114 7.822 -5.481 3.446 1.00 0.00 C ATOM 1208 O CYS A 114 8.181 -6.201 4.381 1.00 0.00 O ATOM 1209 CB CYS A 114 9.501 -3.661 3.807 1.00 0.00 C ATOM 1210 SG CYS A 114 10.614 -3.912 2.406 1.00 0.00 S ATOM 0 H CYS A 114 7.411 -3.611 5.469 1.00 0.00 H new ATOM 0 HA CYS A 114 7.778 -3.544 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 114 9.582 -2.627 4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 114 9.828 -4.290 4.635 1.00 0.00 H new ATOM 0 HG CYS A 114 11.568 -3.030 2.446 1.00 0.00 H new ATOM 1215 N TYR A 115 7.229 -5.952 2.352 1.00 0.00 N ATOM 1216 CA TYR A 115 6.957 -7.376 2.176 1.00 0.00 C ATOM 1217 C TYR A 115 8.244 -8.174 1.982 1.00 0.00 C ATOM 1218 O TYR A 115 8.399 -9.262 2.535 1.00 0.00 O ATOM 1219 CB TYR A 115 6.033 -7.593 0.976 1.00 0.00 C ATOM 1220 CG TYR A 115 4.564 -7.473 1.310 1.00 0.00 C ATOM 1221 CD1 TYR A 115 3.751 -6.569 0.639 1.00 0.00 C ATOM 1222 CD2 TYR A 115 3.988 -8.267 2.296 1.00 0.00 C ATOM 1223 CE1 TYR A 115 2.407 -6.458 0.939 1.00 0.00 C ATOM 1224 CE2 TYR A 115 2.645 -8.161 2.602 1.00 0.00 C ATOM 1225 CZ TYR A 115 1.859 -7.256 1.921 1.00 0.00 C ATOM 1226 OH TYR A 115 0.521 -7.148 2.223 1.00 0.00 O ATOM 0 H TYR A 115 6.927 -5.367 1.573 1.00 0.00 H new ATOM 0 HA TYR A 115 6.469 -7.732 3.083 1.00 0.00 H new ATOM 0 HB2 TYR A 115 6.281 -6.867 0.202 1.00 0.00 H new ATOM 0 HB3 TYR A 115 6.222 -8.582 0.558 1.00 0.00 H new ATOM 0 HD1 TYR A 115 4.177 -5.942 -0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 115 4.600 -8.978 2.831 1.00 0.00 H new ATOM 0 HE1 TYR A 115 1.789 -5.750 0.407 1.00 0.00 H new ATOM 0 HE2 TYR A 115 2.213 -8.784 3.371 1.00 0.00 H new ATOM 0 HH TYR A 115 0.411 -7.052 3.192 1.00 0.00 H new ATOM 1236 N ALA A 116 9.161 -7.632 1.186 1.00 0.00 N ATOM 1237 CA ALA A 116 10.428 -8.303 0.914 1.00 0.00 C ATOM 1238 C ALA A 116 11.243 -8.477 2.188 1.00 0.00 C ATOM 1239 O ALA A 116 11.675 -9.582 2.517 1.00 0.00 O ATOM 1240 CB ALA A 116 11.224 -7.527 -0.123 1.00 0.00 C ATOM 0 H ALA A 116 9.051 -6.732 0.719 1.00 0.00 H new ATOM 0 HA ALA A 116 10.207 -9.295 0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 116 12.167 -8.039 -0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 116 10.651 -7.462 -1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.426 -6.523 0.250 1.00 0.00 H new ATOM 1246 N CYS A 117 11.446 -7.379 2.907 1.00 0.00 N ATOM 1247 CA CYS A 117 12.204 -7.412 4.151 1.00 0.00 C ATOM 1248 C CYS A 117 11.421 -8.143 5.234 1.00 0.00 C ATOM 1249 O CYS A 117 12.002 -8.761 6.127 1.00 0.00 O ATOM 1250 CB CYS A 117 12.535 -5.992 4.614 1.00 0.00 C ATOM 1251 SG CYS A 117 14.034 -5.304 3.872 1.00 0.00 S ATOM 0 H CYS A 117 11.096 -6.456 2.650 1.00 0.00 H new ATOM 0 HA CYS A 117 13.135 -7.948 3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 117 11.694 -5.340 4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 117 12.646 -5.992 5.698 1.00 0.00 H new ATOM 0 HG CYS A 117 13.743 -4.199 3.252 1.00 0.00 H new ATOM 1256 N SER A 118 10.094 -8.064 5.149 1.00 0.00 N ATOM 1257 CA SER A 118 9.215 -8.712 6.119 1.00 0.00 C ATOM 1258 C SER A 118 9.184 -7.926 7.424 1.00 0.00 C ATOM 1259 O SER A 118 9.445 -8.470 8.498 1.00 0.00 O ATOM 1260 CB SER A 118 9.664 -10.154 6.380 1.00 0.00 C ATOM 1261 OG SER A 118 10.059 -10.791 5.177 1.00 0.00 O ATOM 0 H SER A 118 9.603 -7.555 4.414 1.00 0.00 H new ATOM 0 HA SER A 118 8.208 -8.733 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 118 10.494 -10.157 7.086 1.00 0.00 H new ATOM 0 HB3 SER A 118 8.850 -10.714 6.841 1.00 0.00 H new ATOM 0 HG SER A 118 10.343 -11.709 5.371 1.00 0.00 H new ATOM 1267 N LYS A 119 8.863 -6.640 7.324 1.00 0.00 N ATOM 1268 CA LYS A 119 8.796 -5.777 8.498 1.00 0.00 C ATOM 1269 C LYS A 119 8.265 -4.396 8.131 1.00 0.00 C ATOM 1270 O LYS A 119 8.193 -4.040 6.955 1.00 0.00 O ATOM 1271 CB LYS A 119 10.179 -5.649 9.142 1.00 0.00 C ATOM 1272 CG LYS A 119 11.283 -5.320 8.152 1.00 0.00 C ATOM 1273 CD LYS A 119 11.483 -3.819 8.020 1.00 0.00 C ATOM 1274 CE LYS A 119 12.404 -3.280 9.103 1.00 0.00 C ATOM 1275 NZ LYS A 119 12.745 -1.848 8.881 1.00 0.00 N ATOM 0 H LYS A 119 8.646 -6.173 6.444 1.00 0.00 H new ATOM 0 HA LYS A 119 8.109 -6.232 9.212 1.00 0.00 H new ATOM 0 HB2 LYS A 119 10.144 -4.872 9.906 1.00 0.00 H new ATOM 0 HB3 LYS A 119 10.423 -6.583 9.648 1.00 0.00 H new ATOM 0 HG2 LYS A 119 12.214 -5.785 8.476 1.00 0.00 H new ATOM 0 HG3 LYS A 119 11.037 -5.743 7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 119 11.901 -3.592 7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 119 10.518 -3.316 8.079 1.00 0.00 H new ATOM 0 HE2 LYS A 119 11.925 -3.392 10.076 1.00 0.00 H new ATOM 0 HE3 LYS A 119 13.319 -3.871 9.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 13.374 -1.519 9.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 13.225 -1.744 7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 11.874 -1.280 8.882 1.00 0.00 H new ATOM 1289 N GLU A 120 7.894 -3.621 9.145 1.00 0.00 N ATOM 1290 CA GLU A 120 7.369 -2.278 8.929 1.00 0.00 C ATOM 1291 C GLU A 120 8.499 -1.277 8.720 1.00 0.00 C ATOM 1292 O GLU A 120 9.485 -1.274 9.456 1.00 0.00 O ATOM 1293 CB GLU A 120 6.503 -1.851 10.117 1.00 0.00 C ATOM 1294 CG GLU A 120 5.211 -1.162 9.710 1.00 0.00 C ATOM 1295 CD GLU A 120 4.073 -1.441 10.673 1.00 0.00 C ATOM 1296 OE1 GLU A 120 4.335 -1.541 11.889 1.00 0.00 O ATOM 1297 OE2 GLU A 120 2.919 -1.559 10.209 1.00 0.00 O ATOM 0 H GLU A 120 7.947 -3.900 10.125 1.00 0.00 H new ATOM 0 HA GLU A 120 6.756 -2.295 8.028 1.00 0.00 H new ATOM 0 HB2 GLU A 120 6.264 -2.730 10.716 1.00 0.00 H new ATOM 0 HB3 GLU A 120 7.079 -1.179 10.753 1.00 0.00 H new ATOM 0 HG2 GLU A 120 5.379 -0.087 9.654 1.00 0.00 H new ATOM 0 HG3 GLU A 120 4.926 -1.493 8.711 1.00 0.00 H new ATOM 1304 N VAL A 121 8.349 -0.426 7.710 1.00 0.00 N ATOM 1305 CA VAL A 121 9.357 0.582 7.402 1.00 0.00 C ATOM 1306 C VAL A 121 8.750 1.981 7.396 1.00 0.00 C ATOM 1307 O VAL A 121 7.555 2.151 7.639 1.00 0.00 O ATOM 1308 CB VAL A 121 10.017 0.317 6.036 1.00 0.00 C ATOM 1309 CG1 VAL A 121 10.899 -0.920 6.099 1.00 0.00 C ATOM 1310 CG2 VAL A 121 8.960 0.172 4.951 1.00 0.00 C ATOM 0 H VAL A 121 7.539 -0.414 7.091 1.00 0.00 H new ATOM 0 HA VAL A 121 10.115 0.520 8.182 1.00 0.00 H new ATOM 0 HB VAL A 121 10.647 1.171 5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 121 11.356 -1.091 5.124 1.00 0.00 H new ATOM 0 HG12 VAL A 121 11.680 -0.773 6.845 1.00 0.00 H new ATOM 0 HG13 VAL A 121 10.294 -1.785 6.372 1.00 0.00 H new ATOM 0 HG21 VAL A 121 9.445 -0.015 3.993 1.00 0.00 H new ATOM 0 HG22 VAL A 121 8.302 -0.663 5.193 1.00 0.00 H new ATOM 0 HG23 VAL A 121 8.375 1.089 4.888 1.00 0.00 H new ATOM 1320 N PHE A 122 9.580 2.980 7.117 1.00 0.00 N ATOM 1321 CA PHE A 122 9.127 4.365 7.077 1.00 0.00 C ATOM 1322 C PHE A 122 9.436 4.998 5.725 1.00 0.00 C ATOM 1323 O PHE A 122 10.450 4.685 5.101 1.00 0.00 O ATOM 1324 CB PHE A 122 9.787 5.173 8.196 1.00 0.00 C ATOM 1325 CG PHE A 122 11.286 5.204 8.108 1.00 0.00 C ATOM 1326 CD1 PHE A 122 12.045 4.163 8.618 1.00 0.00 C ATOM 1327 CD2 PHE A 122 11.936 6.275 7.516 1.00 0.00 C ATOM 1328 CE1 PHE A 122 13.424 4.188 8.538 1.00 0.00 C ATOM 1329 CE2 PHE A 122 13.315 6.306 7.434 1.00 0.00 C ATOM 1330 CZ PHE A 122 14.060 5.261 7.946 1.00 0.00 C ATOM 0 H PHE A 122 10.572 2.856 6.915 1.00 0.00 H new ATOM 0 HA PHE A 122 8.047 4.373 7.223 1.00 0.00 H new ATOM 0 HB2 PHE A 122 9.408 6.195 8.168 1.00 0.00 H new ATOM 0 HB3 PHE A 122 9.496 4.751 9.158 1.00 0.00 H new ATOM 0 HD1 PHE A 122 11.553 3.322 9.084 1.00 0.00 H new ATOM 0 HD2 PHE A 122 11.359 7.094 7.114 1.00 0.00 H new ATOM 0 HE1 PHE A 122 14.004 3.369 8.938 1.00 0.00 H new ATOM 0 HE2 PHE A 122 13.810 7.146 6.970 1.00 0.00 H new ATOM 0 HZ PHE A 122 15.138 5.283 7.883 1.00 0.00 H new