USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot -157:sc= 0.669 USER MOD Single : A 6 TYR OH : rot 170:sc= -0.646 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0317 USER MOD Single : A 13 ASN : amide:sc= -0.766 K(o=-0.77,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0071) USER MOD Single : A 27 TYR OH : rot 90:sc= 0.48 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -81:sc= 0.848 USER MOD Single : A 42 SER OG : rot 35:sc= 1.22 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -5! C(o=-5!,f=-9.7!) USER MOD Single : A 54 THR OG1 : rot -15:sc= 0.386 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.572 -6.086 -6.997 1.00 0.00 N ATOM 48 CA ALA A 4 -6.750 -5.220 -6.960 1.00 0.00 C ATOM 49 C ALA A 4 -7.783 -5.661 -5.924 1.00 0.00 C ATOM 50 O ALA A 4 -8.638 -6.506 -6.200 1.00 0.00 O ATOM 51 CB ALA A 4 -7.386 -5.145 -8.338 1.00 0.00 C ATOM 0 HA ALA A 4 -6.406 -4.231 -6.658 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.262 -4.498 -8.300 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.666 -4.740 -9.049 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.686 -6.144 -8.655 1.00 0.00 H new ATOM 57 N TYR A 5 -7.666 -5.115 -4.718 1.00 0.00 N ATOM 58 CA TYR A 5 -8.633 -5.364 -3.656 1.00 0.00 C ATOM 59 C TYR A 5 -9.108 -4.071 -3.016 1.00 0.00 C ATOM 60 O TYR A 5 -8.309 -3.195 -2.682 1.00 0.00 O ATOM 61 CB TYR A 5 -8.081 -6.306 -2.567 1.00 0.00 C ATOM 62 CG TYR A 5 -8.990 -6.432 -1.348 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.119 -7.247 -1.377 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.722 -5.725 -0.181 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.949 -7.356 -0.273 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.545 -5.831 0.926 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.657 -6.645 0.874 1.00 0.00 C ATOM 68 OH TYR A 5 -11.482 -6.752 1.980 1.00 0.00 O ATOM 0 H TYR A 5 -6.904 -4.492 -4.451 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.481 -5.856 -4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.927 -7.295 -2.998 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.105 -5.943 -2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.351 -7.802 -2.274 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.856 -5.081 -0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.820 -7.994 -0.309 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.318 -5.279 1.826 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.376 -5.959 2.545 1.00 0.00 H new ATOM 78 N TYR A 6 -10.396 -3.949 -2.868 1.00 0.00 N ATOM 79 CA TYR A 6 -10.964 -2.857 -2.135 1.00 0.00 C ATOM 80 C TYR A 6 -11.763 -3.419 -0.974 1.00 0.00 C ATOM 81 O TYR A 6 -12.560 -4.335 -1.144 1.00 0.00 O ATOM 82 CB TYR A 6 -11.797 -1.919 -3.032 1.00 0.00 C ATOM 83 CG TYR A 6 -12.842 -2.601 -3.895 1.00 0.00 C ATOM 84 CD1 TYR A 6 -14.160 -2.676 -3.490 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.499 -3.152 -5.119 1.00 0.00 C ATOM 86 CE1 TYR A 6 -15.114 -3.284 -4.281 1.00 0.00 C ATOM 87 CE2 TYR A 6 -13.443 -3.766 -5.912 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.751 -3.831 -5.489 1.00 0.00 C ATOM 89 OH TYR A 6 -15.697 -4.434 -6.283 1.00 0.00 O ATOM 0 H TYR A 6 -11.079 -4.602 -3.251 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.163 -2.230 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.296 -1.186 -2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -11.117 -1.368 -3.682 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -14.449 -2.252 -2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -11.475 -3.099 -5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -16.142 -3.330 -3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -13.158 -4.195 -6.862 1.00 0.00 H new ATOM 0 HH TYR A 6 -15.312 -4.624 -7.164 1.00 0.00 H new ATOM 99 N ASP A 7 -11.527 -2.880 0.199 1.00 0.00 N ATOM 100 CA ASP A 7 -12.129 -3.384 1.418 1.00 0.00 C ATOM 101 C ASP A 7 -13.486 -2.742 1.618 1.00 0.00 C ATOM 102 O ASP A 7 -13.585 -1.562 1.938 1.00 0.00 O ATOM 103 CB ASP A 7 -11.189 -3.077 2.598 1.00 0.00 C ATOM 104 CG ASP A 7 -11.565 -3.761 3.900 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.221 -4.822 3.850 1.00 0.00 O ATOM 106 OD2 ASP A 7 -11.164 -3.249 4.989 1.00 0.00 O ATOM 0 H ASP A 7 -10.912 -2.078 0.339 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.273 -4.463 1.354 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.176 -3.375 2.326 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.172 -1.999 2.761 1.00 0.00 H new ATOM 111 N ILE A 8 -14.533 -3.516 1.416 1.00 0.00 N ATOM 112 CA ILE A 8 -15.881 -2.986 1.477 1.00 0.00 C ATOM 113 C ILE A 8 -16.500 -3.122 2.847 1.00 0.00 C ATOM 114 O ILE A 8 -16.127 -3.991 3.644 1.00 0.00 O ATOM 115 CB ILE A 8 -16.825 -3.641 0.436 1.00 0.00 C ATOM 116 CG1 ILE A 8 -16.915 -5.158 0.651 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.362 -3.326 -0.970 1.00 0.00 C ATOM 118 CD1 ILE A 8 -17.968 -5.838 -0.203 1.00 0.00 C ATOM 0 H ILE A 8 -14.477 -4.513 1.208 1.00 0.00 H new ATOM 0 HA ILE A 8 -15.774 -1.927 1.243 1.00 0.00 H new ATOM 0 HB ILE A 8 -17.823 -3.224 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -15.944 -5.604 0.436 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.131 -5.354 1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.036 -3.793 -1.688 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.364 -2.246 -1.120 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.353 -3.711 -1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.971 -6.908 0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -18.948 -5.421 0.028 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -17.743 -5.675 -1.257 1.00 0.00 H new ATOM 130 N VAL A 9 -17.438 -2.246 3.114 1.00 0.00 N ATOM 131 CA VAL A 9 -18.201 -2.280 4.332 1.00 0.00 C ATOM 132 C VAL A 9 -19.656 -2.478 3.939 1.00 0.00 C ATOM 133 O VAL A 9 -20.157 -1.781 3.049 1.00 0.00 O ATOM 134 CB VAL A 9 -18.057 -0.956 5.135 1.00 0.00 C ATOM 135 CG1 VAL A 9 -18.976 -0.948 6.351 1.00 0.00 C ATOM 136 CG2 VAL A 9 -16.609 -0.730 5.550 1.00 0.00 C ATOM 0 H VAL A 9 -17.693 -1.484 2.485 1.00 0.00 H new ATOM 0 HA VAL A 9 -17.840 -3.086 4.970 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.357 -0.135 4.483 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -18.854 -0.010 6.893 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.011 -1.047 6.025 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -18.721 -1.781 7.005 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.532 0.202 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.276 -1.558 6.176 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -15.981 -0.672 4.661 1.00 0.00 H new ATOM 146 N GLY A 10 -20.339 -3.400 4.592 1.00 0.00 N ATOM 147 CA GLY A 10 -21.687 -3.704 4.183 1.00 0.00 C ATOM 148 C GLY A 10 -22.705 -3.228 5.169 1.00 0.00 C ATOM 149 O GLY A 10 -22.702 -3.633 6.326 1.00 0.00 O ATOM 0 H GLY A 10 -19.990 -3.936 5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -21.882 -3.244 3.214 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -21.789 -4.781 4.051 1.00 0.00 H new ATOM 153 N SER A 11 -23.569 -2.348 4.707 1.00 0.00 N ATOM 154 CA SER A 11 -24.574 -1.751 5.542 1.00 0.00 C ATOM 155 C SER A 11 -25.782 -1.289 4.726 1.00 0.00 C ATOM 156 O SER A 11 -25.643 -0.575 3.733 1.00 0.00 O ATOM 157 CB SER A 11 -23.966 -0.577 6.273 1.00 0.00 C ATOM 158 OG SER A 11 -23.013 -1.012 7.237 1.00 0.00 O ATOM 0 H SER A 11 -23.589 -2.030 3.738 1.00 0.00 H new ATOM 0 HA SER A 11 -24.926 -2.499 6.253 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.486 0.091 5.558 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.752 -0.005 6.766 1.00 0.00 H new ATOM 0 HG SER A 11 -22.633 -0.234 7.695 1.00 0.00 H new ATOM 164 N ASP A 12 -26.963 -1.709 5.160 1.00 0.00 N ATOM 165 CA ASP A 12 -28.224 -1.315 4.535 1.00 0.00 C ATOM 166 C ASP A 12 -28.548 0.169 4.777 1.00 0.00 C ATOM 167 O ASP A 12 -29.443 0.725 4.158 1.00 0.00 O ATOM 168 CB ASP A 12 -29.371 -2.206 5.039 1.00 0.00 C ATOM 169 CG ASP A 12 -30.755 -1.716 4.620 1.00 0.00 C ATOM 170 OD1 ASP A 12 -31.535 -1.303 5.511 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.067 -1.720 3.405 1.00 0.00 O ATOM 0 H ASP A 12 -27.076 -2.334 5.958 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.113 -1.451 3.459 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -29.225 -3.219 4.664 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.328 -2.259 6.127 1.00 0.00 H new ATOM 176 N ASN A 13 -27.843 0.817 5.674 1.00 0.00 N ATOM 177 CA ASN A 13 -28.136 2.229 5.896 1.00 0.00 C ATOM 178 C ASN A 13 -27.042 3.118 5.322 1.00 0.00 C ATOM 179 O ASN A 13 -27.314 4.201 4.803 1.00 0.00 O ATOM 180 CB ASN A 13 -28.246 2.514 7.387 1.00 0.00 C ATOM 181 CG ASN A 13 -29.363 1.752 8.081 1.00 0.00 C ATOM 182 OD1 ASN A 13 -29.246 1.402 9.253 1.00 0.00 O ATOM 183 ND2 ASN A 13 -30.446 1.494 7.373 1.00 0.00 N ATOM 0 H ASN A 13 -27.095 0.421 6.243 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.079 2.448 5.395 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -27.299 2.265 7.865 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.405 3.583 7.532 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -31.223 0.987 7.796 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -30.506 1.801 6.402 1.00 0.00 H new ATOM 190 N ARG A 14 -25.818 2.651 5.396 1.00 0.00 N ATOM 191 CA ARG A 14 -24.691 3.378 4.860 1.00 0.00 C ATOM 192 C ARG A 14 -23.684 2.447 4.274 1.00 0.00 C ATOM 193 O ARG A 14 -22.967 1.767 4.991 1.00 0.00 O ATOM 194 CB ARG A 14 -24.047 4.270 5.906 1.00 0.00 C ATOM 195 CG ARG A 14 -22.733 4.890 5.447 1.00 0.00 C ATOM 196 CD ARG A 14 -22.257 5.914 6.428 1.00 0.00 C ATOM 197 NE ARG A 14 -23.101 7.105 6.379 1.00 0.00 N ATOM 198 CZ ARG A 14 -23.908 7.522 7.367 1.00 0.00 C ATOM 199 NH1 ARG A 14 -23.957 6.865 8.517 1.00 0.00 N ATOM 200 NH2 ARG A 14 -24.669 8.599 7.193 1.00 0.00 N ATOM 0 H ARG A 14 -25.575 1.759 5.828 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.071 4.021 4.066 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -24.742 5.066 6.172 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.869 3.687 6.810 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -21.979 4.111 5.333 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -22.866 5.351 4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -22.269 5.495 7.434 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -21.224 6.184 6.207 1.00 0.00 H new ATOM 0 HE ARG A 14 -23.075 7.664 5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -23.379 6.036 8.656 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -24.573 7.188 9.263 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -24.639 9.107 6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -25.283 8.917 7.943 1.00 0.00 H new ATOM 214 N TRP A 15 -23.598 2.437 2.999 1.00 0.00 N ATOM 215 CA TRP A 15 -22.696 1.565 2.341 1.00 0.00 C ATOM 216 C TRP A 15 -21.468 2.343 1.877 1.00 0.00 C ATOM 217 O TRP A 15 -21.592 3.400 1.245 1.00 0.00 O ATOM 218 CB TRP A 15 -23.421 0.893 1.188 1.00 0.00 C ATOM 219 CG TRP A 15 -22.527 0.084 0.321 1.00 0.00 C ATOM 220 CD1 TRP A 15 -21.784 0.556 -0.684 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.273 -1.321 0.389 1.00 0.00 C ATOM 222 NE1 TRP A 15 -21.071 -0.449 -1.272 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.358 -1.620 -0.634 1.00 0.00 C ATOM 224 CE3 TRP A 15 -22.736 -2.355 1.202 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -20.877 -2.902 -0.854 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -22.263 -3.634 0.976 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.343 -3.897 -0.044 1.00 0.00 C ATOM 0 H TRP A 15 -24.149 3.031 2.379 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.345 0.789 3.021 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.206 0.251 1.587 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.910 1.656 0.582 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -21.752 1.591 -0.990 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -20.430 -0.342 -2.058 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -23.448 -2.161 1.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.161 -3.105 -1.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -22.610 -4.445 1.599 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -20.994 -4.908 -0.194 1.00 0.00 H new ATOM 238 N GLY A 16 -20.289 1.831 2.205 1.00 0.00 N ATOM 239 CA GLY A 16 -19.077 2.542 1.882 1.00 0.00 C ATOM 240 C GLY A 16 -18.035 1.690 1.174 1.00 0.00 C ATOM 241 O GLY A 16 -17.796 0.541 1.551 1.00 0.00 O ATOM 0 H GLY A 16 -20.155 0.942 2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.325 3.395 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.645 2.940 2.800 1.00 0.00 H new ATOM 245 N ILE A 17 -17.413 2.262 0.146 1.00 0.00 N ATOM 246 CA ILE A 17 -16.342 1.603 -0.583 1.00 0.00 C ATOM 247 C ILE A 17 -14.998 2.175 -0.137 1.00 0.00 C ATOM 248 O ILE A 17 -14.676 3.338 -0.399 1.00 0.00 O ATOM 249 CB ILE A 17 -16.498 1.774 -2.127 1.00 0.00 C ATOM 250 CG1 ILE A 17 -17.836 1.180 -2.612 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.333 1.126 -2.873 1.00 0.00 C ATOM 252 CD1 ILE A 17 -17.976 -0.318 -2.370 1.00 0.00 C ATOM 0 H ILE A 17 -17.640 3.194 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.391 0.537 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.492 2.842 -2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.654 1.696 -2.109 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -17.943 1.376 -3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.468 1.261 -3.946 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.398 1.593 -2.564 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.300 0.061 -2.642 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -18.944 -0.657 -2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -17.181 -0.847 -2.896 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -17.903 -0.522 -1.302 1.00 0.00 H new ATOM 264 N ARG A 18 -14.234 1.351 0.539 1.00 0.00 N ATOM 265 CA ARG A 18 -12.936 1.727 1.090 1.00 0.00 C ATOM 266 C ARG A 18 -11.808 1.049 0.304 1.00 0.00 C ATOM 267 O ARG A 18 -11.733 -0.168 0.240 1.00 0.00 O ATOM 268 CB ARG A 18 -12.919 1.286 2.556 1.00 0.00 C ATOM 269 CG ARG A 18 -11.562 1.173 3.218 1.00 0.00 C ATOM 270 CD ARG A 18 -11.671 0.151 4.345 1.00 0.00 C ATOM 271 NE ARG A 18 -10.404 -0.209 5.024 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.367 -0.864 4.458 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.145 -0.824 3.154 1.00 0.00 N ATOM 274 NH2 ARG A 18 -8.535 -1.535 5.219 1.00 0.00 N ATOM 0 H ARG A 18 -14.493 0.383 0.730 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.781 2.803 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.520 1.991 3.130 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.413 0.317 2.625 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.809 0.862 2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.247 2.140 3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.363 0.538 5.093 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.114 -0.759 3.941 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.307 0.061 6.003 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.765 -0.288 2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.353 -1.329 2.756 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.674 -1.559 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.749 -2.033 4.800 1.00 0.00 H new ATOM 288 N HIS A 19 -10.944 1.838 -0.296 1.00 0.00 N ATOM 289 CA HIS A 19 -9.831 1.293 -1.075 1.00 0.00 C ATOM 290 C HIS A 19 -8.712 0.813 -0.163 1.00 0.00 C ATOM 291 O HIS A 19 -8.253 1.547 0.700 1.00 0.00 O ATOM 292 CB HIS A 19 -9.304 2.341 -2.058 1.00 0.00 C ATOM 293 CG HIS A 19 -8.171 1.861 -2.915 1.00 0.00 C ATOM 294 ND1 HIS A 19 -6.925 2.448 -2.917 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.105 0.852 -3.818 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.146 1.832 -3.783 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.835 0.854 -4.339 1.00 0.00 N ATOM 0 H HIS A 19 -10.982 2.857 -0.266 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.200 0.437 -1.640 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.122 2.663 -2.703 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.976 3.217 -1.498 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.903 0.173 -4.079 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.119 2.085 -4.001 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.481 0.205 -5.042 1.00 0.00 H new ATOM 305 N ASP A 20 -8.294 -0.435 -0.347 1.00 0.00 N ATOM 306 CA ASP A 20 -7.219 -0.984 0.454 1.00 0.00 C ATOM 307 C ASP A 20 -5.894 -0.873 -0.304 1.00 0.00 C ATOM 308 O ASP A 20 -5.645 -1.637 -1.233 1.00 0.00 O ATOM 309 CB ASP A 20 -7.517 -2.446 0.817 1.00 0.00 C ATOM 310 CG ASP A 20 -6.717 -2.925 2.010 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.259 -4.090 2.008 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.574 -2.132 2.974 1.00 0.00 O ATOM 0 H ASP A 20 -8.683 -1.076 -1.039 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.139 -0.413 1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.580 -2.554 1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.298 -3.081 -0.041 1.00 0.00 H new ATOM 388 N TYR A 27 -8.450 -11.971 -0.485 1.00 0.00 N ATOM 389 CA TYR A 27 -9.699 -12.442 -1.048 1.00 0.00 C ATOM 390 C TYR A 27 -9.520 -13.723 -1.851 1.00 0.00 C ATOM 391 O TYR A 27 -8.553 -13.867 -2.609 1.00 0.00 O ATOM 392 CB TYR A 27 -10.369 -11.335 -1.886 1.00 0.00 C ATOM 393 CG TYR A 27 -9.513 -10.756 -3.008 1.00 0.00 C ATOM 394 CD1 TYR A 27 -9.841 -10.973 -4.336 1.00 0.00 C ATOM 395 CD2 TYR A 27 -8.397 -9.977 -2.729 1.00 0.00 C ATOM 396 CE1 TYR A 27 -9.081 -10.428 -5.353 1.00 0.00 C ATOM 397 CE2 TYR A 27 -7.634 -9.440 -3.740 1.00 0.00 C ATOM 398 CZ TYR A 27 -7.984 -9.667 -5.051 1.00 0.00 C ATOM 399 OH TYR A 27 -7.237 -9.123 -6.065 1.00 0.00 O ATOM 0 HA TYR A 27 -10.362 -12.687 -0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -11.285 -11.736 -2.320 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -10.661 -10.524 -1.219 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.703 -11.577 -4.580 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.124 -9.790 -1.701 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.352 -10.602 -6.384 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.765 -8.843 -3.506 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.593 -8.239 -6.296 1.00 0.00 H new ATOM 409 N SER A 28 -10.452 -14.650 -1.672 1.00 0.00 N ATOM 410 CA SER A 28 -10.414 -15.954 -2.322 1.00 0.00 C ATOM 411 C SER A 28 -10.539 -15.843 -3.838 1.00 0.00 C ATOM 412 O SER A 28 -9.867 -16.557 -4.578 1.00 0.00 O ATOM 413 CB SER A 28 -11.538 -16.823 -1.776 1.00 0.00 C ATOM 414 OG SER A 28 -11.507 -16.844 -0.359 1.00 0.00 O ATOM 0 H SER A 28 -11.262 -14.517 -1.067 1.00 0.00 H new ATOM 0 HA SER A 28 -9.447 -16.407 -2.106 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.500 -16.441 -2.119 1.00 0.00 H new ATOM 0 HB3 SER A 28 -11.442 -17.838 -2.163 1.00 0.00 H new ATOM 0 HG SER A 28 -12.237 -17.406 -0.024 1.00 0.00 H new ATOM 420 N SER A 29 -11.401 -14.959 -4.297 1.00 0.00 N ATOM 421 CA SER A 29 -11.597 -14.783 -5.719 1.00 0.00 C ATOM 422 C SER A 29 -11.842 -13.321 -6.043 1.00 0.00 C ATOM 423 O SER A 29 -12.511 -12.611 -5.285 1.00 0.00 O ATOM 424 CB SER A 29 -12.782 -15.631 -6.186 1.00 0.00 C ATOM 425 OG SER A 29 -12.573 -17.010 -5.903 1.00 0.00 O ATOM 0 H SER A 29 -11.974 -14.354 -3.708 1.00 0.00 H new ATOM 0 HA SER A 29 -10.697 -15.107 -6.242 1.00 0.00 H new ATOM 0 HB2 SER A 29 -13.693 -15.290 -5.693 1.00 0.00 H new ATOM 0 HB3 SER A 29 -12.929 -15.495 -7.257 1.00 0.00 H new ATOM 0 HG SER A 29 -13.346 -17.528 -6.210 1.00 0.00 H new ATOM 431 N LYS A 30 -11.307 -12.875 -7.172 1.00 0.00 N ATOM 432 CA LYS A 30 -11.482 -11.501 -7.618 1.00 0.00 C ATOM 433 C LYS A 30 -12.944 -11.238 -7.911 1.00 0.00 C ATOM 434 O LYS A 30 -13.500 -10.214 -7.511 1.00 0.00 O ATOM 435 CB LYS A 30 -10.646 -11.248 -8.878 1.00 0.00 C ATOM 436 CG LYS A 30 -10.654 -9.802 -9.327 1.00 0.00 C ATOM 437 CD LYS A 30 -9.935 -9.618 -10.647 1.00 0.00 C ATOM 438 CE LYS A 30 -8.459 -9.943 -10.549 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.798 -9.778 -11.855 1.00 0.00 N ATOM 0 H LYS A 30 -10.744 -13.450 -7.799 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.148 -10.827 -6.829 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.618 -11.556 -8.690 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.024 -11.874 -9.687 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.684 -9.457 -9.423 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.180 -9.183 -8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.396 -10.256 -11.401 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.056 -8.588 -10.984 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.987 -9.292 -9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.330 -10.967 -10.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.787 -10.006 -11.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.236 -10.417 -12.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.903 -8.794 -12.176 1.00 0.00 H new ATOM 453 N GLU A 31 -13.577 -12.191 -8.579 1.00 0.00 N ATOM 454 CA GLU A 31 -14.954 -12.052 -8.975 1.00 0.00 C ATOM 455 C GLU A 31 -15.869 -11.992 -7.765 1.00 0.00 C ATOM 456 O GLU A 31 -16.863 -11.339 -7.802 1.00 0.00 O ATOM 457 CB GLU A 31 -15.379 -13.195 -9.892 1.00 0.00 C ATOM 458 CG GLU A 31 -15.496 -14.528 -9.190 1.00 0.00 C ATOM 459 CD GLU A 31 -15.898 -15.644 -10.123 1.00 0.00 C ATOM 460 OE1 GLU A 31 -15.007 -16.358 -10.626 1.00 0.00 O ATOM 461 OE2 GLU A 31 -17.100 -15.812 -10.357 1.00 0.00 O ATOM 0 H GLU A 31 -13.147 -13.073 -8.856 1.00 0.00 H new ATOM 0 HA GLU A 31 -15.042 -11.114 -9.523 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.339 -12.948 -10.345 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.657 -13.285 -10.704 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.541 -14.774 -8.725 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.230 -14.448 -8.388 1.00 0.00 H new ATOM 468 N ALA A 32 -15.507 -12.679 -6.685 1.00 0.00 N ATOM 469 CA ALA A 32 -16.348 -12.683 -5.491 1.00 0.00 C ATOM 470 C ALA A 32 -16.493 -11.290 -4.931 1.00 0.00 C ATOM 471 O ALA A 32 -17.600 -10.851 -4.607 1.00 0.00 O ATOM 472 CB ALA A 32 -15.787 -13.592 -4.435 1.00 0.00 C ATOM 0 H ALA A 32 -14.653 -13.231 -6.611 1.00 0.00 H new ATOM 0 HA ALA A 32 -17.330 -13.053 -5.787 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.434 -13.574 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.730 -14.609 -4.823 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.789 -13.253 -4.156 1.00 0.00 H new ATOM 478 N ALA A 33 -15.383 -10.584 -4.833 1.00 0.00 N ATOM 479 CA ALA A 33 -15.401 -9.245 -4.289 1.00 0.00 C ATOM 480 C ALA A 33 -16.101 -8.303 -5.245 1.00 0.00 C ATOM 481 O ALA A 33 -17.022 -7.602 -4.860 1.00 0.00 O ATOM 482 CB ALA A 33 -13.985 -8.766 -3.997 1.00 0.00 C ATOM 0 H ALA A 33 -14.463 -10.916 -5.122 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.953 -9.257 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -14.020 -7.756 -3.588 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.517 -9.434 -3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.404 -8.764 -4.919 1.00 0.00 H new ATOM 488 N PHE A 34 -15.689 -8.328 -6.506 1.00 0.00 N ATOM 489 CA PHE A 34 -16.277 -7.456 -7.512 1.00 0.00 C ATOM 490 C PHE A 34 -17.759 -7.730 -7.734 1.00 0.00 C ATOM 491 O PHE A 34 -18.564 -6.797 -7.753 1.00 0.00 O ATOM 492 CB PHE A 34 -15.500 -7.525 -8.827 1.00 0.00 C ATOM 493 CG PHE A 34 -14.222 -6.775 -8.777 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.051 -7.410 -8.424 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.192 -5.425 -9.076 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.861 -6.726 -8.372 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.995 -4.728 -9.025 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.828 -5.389 -8.672 1.00 0.00 C ATOM 0 H PHE A 34 -14.952 -8.941 -6.855 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.202 -6.440 -7.124 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.295 -8.568 -9.069 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.119 -7.127 -9.631 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.069 -8.463 -8.184 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.103 -4.913 -9.350 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.953 -7.241 -8.095 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.971 -3.674 -9.259 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.893 -4.850 -8.633 1.00 0.00 H new ATOM 508 N GLU A 35 -18.122 -8.999 -7.879 1.00 0.00 N ATOM 509 CA GLU A 35 -19.508 -9.372 -8.108 1.00 0.00 C ATOM 510 C GLU A 35 -20.393 -8.931 -6.957 1.00 0.00 C ATOM 511 O GLU A 35 -21.393 -8.249 -7.156 1.00 0.00 O ATOM 512 CB GLU A 35 -19.667 -10.884 -8.325 1.00 0.00 C ATOM 513 CG GLU A 35 -21.116 -11.298 -8.589 1.00 0.00 C ATOM 514 CD GLU A 35 -21.296 -12.787 -8.772 1.00 0.00 C ATOM 515 OE1 GLU A 35 -21.384 -13.510 -7.758 1.00 0.00 O ATOM 516 OE2 GLU A 35 -21.377 -13.241 -9.932 1.00 0.00 O ATOM 0 H GLU A 35 -17.474 -9.786 -7.842 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.821 -8.859 -9.017 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -19.047 -11.192 -9.167 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.298 -11.413 -7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.737 -10.965 -7.758 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.475 -10.785 -9.481 1.00 0.00 H new ATOM 523 N ALA A 36 -20.006 -9.307 -5.742 1.00 0.00 N ATOM 524 CA ALA A 36 -20.799 -8.983 -4.572 1.00 0.00 C ATOM 525 C ALA A 36 -20.854 -7.486 -4.334 1.00 0.00 C ATOM 526 O ALA A 36 -21.923 -6.928 -4.081 1.00 0.00 O ATOM 527 CB ALA A 36 -20.266 -9.685 -3.346 1.00 0.00 C ATOM 0 H ALA A 36 -19.154 -9.832 -5.547 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.813 -9.334 -4.762 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.879 -9.425 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.297 -10.763 -3.502 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.237 -9.374 -3.167 1.00 0.00 H new ATOM 533 N ALA A 37 -19.704 -6.837 -4.429 1.00 0.00 N ATOM 534 CA ALA A 37 -19.614 -5.413 -4.192 1.00 0.00 C ATOM 535 C ALA A 37 -20.457 -4.615 -5.174 1.00 0.00 C ATOM 536 O ALA A 37 -21.204 -3.738 -4.764 1.00 0.00 O ATOM 537 CB ALA A 37 -18.177 -4.953 -4.213 1.00 0.00 C ATOM 0 H ALA A 37 -18.818 -7.281 -4.670 1.00 0.00 H new ATOM 0 HA ALA A 37 -20.019 -5.226 -3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.136 -3.879 -4.032 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.617 -5.473 -3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.738 -5.174 -5.186 1.00 0.00 H new ATOM 543 N CYS A 38 -20.350 -4.913 -6.472 1.00 0.00 N ATOM 544 CA CYS A 38 -21.149 -4.194 -7.457 1.00 0.00 C ATOM 545 C CYS A 38 -22.634 -4.517 -7.295 1.00 0.00 C ATOM 546 O CYS A 38 -23.488 -3.648 -7.477 1.00 0.00 O ATOM 547 CB CYS A 38 -20.684 -4.442 -8.892 1.00 0.00 C ATOM 548 SG CYS A 38 -20.797 -6.153 -9.455 1.00 0.00 S ATOM 0 H CYS A 38 -19.733 -5.629 -6.855 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.003 -3.131 -7.264 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.275 -3.817 -9.561 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.648 -4.115 -8.982 1.00 0.00 H new ATOM 0 HG CYS A 38 -19.766 -6.819 -9.028 1.00 0.00 H new ATOM 554 N ALA A 39 -22.938 -5.784 -6.950 1.00 0.00 N ATOM 555 CA ALA A 39 -24.317 -6.208 -6.720 1.00 0.00 C ATOM 556 C ALA A 39 -24.915 -5.436 -5.554 1.00 0.00 C ATOM 557 O ALA A 39 -26.062 -4.972 -5.602 1.00 0.00 O ATOM 558 CB ALA A 39 -24.387 -7.706 -6.452 1.00 0.00 C ATOM 0 H ALA A 39 -22.245 -6.522 -6.827 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.895 -5.996 -7.619 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.424 -7.997 -6.284 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.992 -8.248 -7.311 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.795 -7.946 -5.569 1.00 0.00 H new ATOM 564 N ALA A 40 -24.135 -5.308 -4.502 1.00 0.00 N ATOM 565 CA ALA A 40 -24.528 -4.541 -3.346 1.00 0.00 C ATOM 566 C ALA A 40 -24.615 -3.064 -3.690 1.00 0.00 C ATOM 567 O ALA A 40 -25.467 -2.356 -3.181 1.00 0.00 O ATOM 568 CB ALA A 40 -23.569 -4.780 -2.206 1.00 0.00 C ATOM 0 H ALA A 40 -23.211 -5.734 -4.427 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.518 -4.869 -3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.879 -4.194 -1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.569 -5.839 -1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.565 -4.480 -2.506 1.00 0.00 H new ATOM 574 N ALA A 41 -23.716 -2.604 -4.554 1.00 0.00 N ATOM 575 CA ALA A 41 -23.707 -1.210 -4.995 1.00 0.00 C ATOM 576 C ALA A 41 -24.977 -0.872 -5.747 1.00 0.00 C ATOM 577 O ALA A 41 -25.551 0.207 -5.556 1.00 0.00 O ATOM 578 CB ALA A 41 -22.485 -0.920 -5.856 1.00 0.00 C ATOM 0 H ALA A 41 -22.980 -3.178 -4.966 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.657 -0.580 -4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.501 0.123 -6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.580 -1.110 -5.279 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.498 -1.565 -6.735 1.00 0.00 H new ATOM 584 N SER A 42 -25.433 -1.789 -6.599 1.00 0.00 N ATOM 585 CA SER A 42 -26.679 -1.574 -7.284 1.00 0.00 C ATOM 586 C SER A 42 -27.829 -1.514 -6.278 1.00 0.00 C ATOM 587 O SER A 42 -28.746 -0.712 -6.418 1.00 0.00 O ATOM 588 CB SER A 42 -26.931 -2.633 -8.375 1.00 0.00 C ATOM 589 OG SER A 42 -26.480 -3.917 -7.984 1.00 0.00 O ATOM 0 H SER A 42 -24.961 -2.666 -6.820 1.00 0.00 H new ATOM 0 HA SER A 42 -26.620 -0.614 -7.797 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.997 -2.676 -8.599 1.00 0.00 H new ATOM 0 HB3 SER A 42 -26.424 -2.335 -9.293 1.00 0.00 H new ATOM 0 HG SER A 42 -26.619 -4.033 -7.021 1.00 0.00 H new ATOM 595 N ASN A 43 -27.752 -2.362 -5.249 1.00 0.00 N ATOM 596 CA ASN A 43 -28.740 -2.376 -4.168 1.00 0.00 C ATOM 597 C ASN A 43 -28.709 -1.044 -3.411 1.00 0.00 C ATOM 598 O ASN A 43 -29.751 -0.486 -3.051 1.00 0.00 O ATOM 599 CB ASN A 43 -28.442 -3.521 -3.186 1.00 0.00 C ATOM 600 CG ASN A 43 -29.446 -3.601 -2.041 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.637 -3.351 -2.221 1.00 0.00 O ATOM 602 ND2 ASN A 43 -28.960 -3.930 -0.851 1.00 0.00 N ATOM 0 H ASN A 43 -27.009 -3.053 -5.142 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.727 -2.525 -4.606 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.442 -4.466 -3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.441 -3.389 -2.775 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.581 -3.983 -0.043 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -27.966 -4.130 -0.744 1.00 0.00 H new ATOM 609 N ALA A 44 -27.499 -0.541 -3.179 1.00 0.00 N ATOM 610 CA ALA A 44 -27.296 0.693 -2.434 1.00 0.00 C ATOM 611 C ALA A 44 -27.999 1.867 -3.095 1.00 0.00 C ATOM 612 O ALA A 44 -28.781 2.563 -2.457 1.00 0.00 O ATOM 613 CB ALA A 44 -25.803 0.980 -2.291 1.00 0.00 C ATOM 0 H ALA A 44 -26.636 -0.978 -3.502 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.732 0.562 -1.444 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.662 1.905 -1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.324 0.158 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.356 1.082 -3.280 1.00 0.00 H new ATOM 619 N ILE A 45 -27.759 2.063 -4.380 1.00 0.00 N ATOM 620 CA ILE A 45 -28.402 3.159 -5.093 1.00 0.00 C ATOM 621 C ILE A 45 -29.894 2.876 -5.271 1.00 0.00 C ATOM 622 O ILE A 45 -30.718 3.789 -5.292 1.00 0.00 O ATOM 623 CB ILE A 45 -27.729 3.465 -6.468 1.00 0.00 C ATOM 624 CG1 ILE A 45 -28.326 4.737 -7.089 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.866 2.284 -7.422 1.00 0.00 C ATOM 626 CD1 ILE A 45 -27.602 5.220 -8.329 1.00 0.00 C ATOM 0 H ILE A 45 -27.134 1.489 -4.946 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.277 4.052 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.666 3.632 -6.294 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -29.370 4.550 -7.341 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -28.316 5.532 -6.343 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.388 2.526 -8.371 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.386 1.407 -6.987 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.922 2.073 -7.591 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -28.086 6.121 -8.705 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -26.564 5.442 -8.081 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -27.634 4.445 -9.094 1.00 0.00 H new ATOM 638 N LYS A 46 -30.227 1.599 -5.384 1.00 0.00 N ATOM 639 CA LYS A 46 -31.612 1.157 -5.535 1.00 0.00 C ATOM 640 C LYS A 46 -32.450 1.569 -4.317 1.00 0.00 C ATOM 641 O LYS A 46 -33.559 2.099 -4.451 1.00 0.00 O ATOM 642 CB LYS A 46 -31.642 -0.363 -5.686 1.00 0.00 C ATOM 643 CG LYS A 46 -33.023 -0.957 -5.887 1.00 0.00 C ATOM 644 CD LYS A 46 -32.948 -2.474 -5.983 1.00 0.00 C ATOM 645 CE LYS A 46 -34.313 -3.083 -6.194 1.00 0.00 C ATOM 646 NZ LYS A 46 -34.264 -4.562 -6.244 1.00 0.00 N ATOM 0 H LYS A 46 -29.548 0.838 -5.374 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.036 1.628 -6.422 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.015 -0.642 -6.533 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.195 -0.811 -4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.671 -0.672 -5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.470 -0.552 -6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.292 -2.756 -6.806 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.506 -2.876 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -34.977 -2.770 -5.388 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -34.739 -2.704 -7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -35.223 -4.936 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -33.652 -4.863 -7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.883 -4.927 -5.348 1.00 0.00 H new ATOM 660 N PHE A 47 -31.894 1.344 -3.137 1.00 0.00 N ATOM 661 CA PHE A 47 -32.578 1.634 -1.881 1.00 0.00 C ATOM 662 C PHE A 47 -32.342 3.058 -1.388 1.00 0.00 C ATOM 663 O PHE A 47 -32.924 3.471 -0.384 1.00 0.00 O ATOM 664 CB PHE A 47 -32.146 0.648 -0.808 1.00 0.00 C ATOM 665 CG PHE A 47 -32.924 -0.634 -0.776 1.00 0.00 C ATOM 666 CD1 PHE A 47 -33.600 -1.094 -1.898 1.00 0.00 C ATOM 667 CD2 PHE A 47 -32.982 -1.380 0.390 1.00 0.00 C ATOM 668 CE1 PHE A 47 -34.320 -2.276 -1.857 1.00 0.00 C ATOM 669 CE2 PHE A 47 -33.700 -2.564 0.436 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.370 -3.010 -0.688 1.00 0.00 C ATOM 0 H PHE A 47 -30.958 0.956 -3.020 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.645 1.533 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -31.092 0.412 -0.955 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -32.232 1.132 0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -33.564 -0.523 -2.814 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -32.462 -1.035 1.272 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -34.841 -2.623 -2.737 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -33.736 -3.138 1.350 1.00 0.00 H new ATOM 0 HZ PHE A 47 -34.932 -3.932 -0.652 1.00 0.00 H new ATOM 680 N GLY A 48 -31.510 3.809 -2.086 1.00 0.00 N ATOM 681 CA GLY A 48 -31.219 5.169 -1.657 1.00 0.00 C ATOM 682 C GLY A 48 -30.273 5.196 -0.489 1.00 0.00 C ATOM 683 O GLY A 48 -30.274 6.136 0.308 1.00 0.00 O ATOM 0 H GLY A 48 -31.031 3.511 -2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.787 5.727 -2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.148 5.671 -1.384 1.00 0.00 H new ATOM 687 N HIS A 49 -29.479 4.151 -0.378 1.00 0.00 N ATOM 688 CA HIS A 49 -28.501 4.045 0.680 1.00 0.00 C ATOM 689 C HIS A 49 -27.464 5.120 0.491 1.00 0.00 C ATOM 690 O HIS A 49 -27.070 5.403 -0.643 1.00 0.00 O ATOM 691 CB HIS A 49 -27.797 2.680 0.638 1.00 0.00 C ATOM 692 CG HIS A 49 -28.662 1.494 0.917 1.00 0.00 C ATOM 693 ND1 HIS A 49 -28.268 0.206 0.634 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.888 1.393 1.470 1.00 0.00 C ATOM 695 CE1 HIS A 49 -29.207 -0.639 1.005 1.00 0.00 C ATOM 696 NE2 HIS A 49 -30.204 0.047 1.523 1.00 0.00 N ATOM 0 H HIS A 49 -29.495 3.356 -1.016 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.010 4.154 1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.347 2.554 -0.347 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -26.982 2.690 1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.508 2.210 1.808 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -29.166 -1.713 0.902 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -31.065 -0.348 1.900 1.00 0.00 H new ATOM 704 N GLU A 50 -27.042 5.755 1.572 1.00 0.00 N ATOM 705 CA GLU A 50 -25.979 6.725 1.463 1.00 0.00 C ATOM 706 C GLU A 50 -24.730 6.015 0.977 1.00 0.00 C ATOM 707 O GLU A 50 -24.246 5.074 1.622 1.00 0.00 O ATOM 708 CB GLU A 50 -25.706 7.417 2.789 1.00 0.00 C ATOM 709 CG GLU A 50 -24.637 8.505 2.686 1.00 0.00 C ATOM 710 CD GLU A 50 -24.239 9.092 4.018 1.00 0.00 C ATOM 711 OE1 GLU A 50 -23.069 8.927 4.410 1.00 0.00 O ATOM 712 OE2 GLU A 50 -25.082 9.724 4.683 1.00 0.00 O ATOM 0 H GLU A 50 -27.413 5.617 2.512 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.280 7.498 0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.631 7.858 3.159 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.391 6.674 3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.753 8.089 2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.005 9.304 2.042 1.00 0.00 H new ATOM 719 N VAL A 51 -24.213 6.452 -0.142 1.00 0.00 N ATOM 720 CA VAL A 51 -23.071 5.809 -0.735 1.00 0.00 C ATOM 721 C VAL A 51 -21.829 6.625 -0.486 1.00 0.00 C ATOM 722 O VAL A 51 -21.813 7.837 -0.699 1.00 0.00 O ATOM 723 CB VAL A 51 -23.253 5.616 -2.265 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.053 4.893 -2.867 1.00 0.00 C ATOM 725 CG2 VAL A 51 -24.542 4.867 -2.572 1.00 0.00 C ATOM 0 H VAL A 51 -24.567 7.254 -0.662 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.972 4.827 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.320 6.604 -2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.203 4.769 -3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.150 5.478 -2.692 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.946 3.914 -2.400 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -24.644 4.746 -3.650 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -24.515 3.886 -2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.391 5.432 -2.188 1.00 0.00 H new ATOM 735 N ARG A 52 -20.806 5.967 0.001 1.00 0.00 N ATOM 736 CA ARG A 52 -19.530 6.600 0.235 1.00 0.00 C ATOM 737 C ARG A 52 -18.485 5.872 -0.554 1.00 0.00 C ATOM 738 O ARG A 52 -18.416 4.654 -0.512 1.00 0.00 O ATOM 739 CB ARG A 52 -19.194 6.583 1.720 1.00 0.00 C ATOM 740 CG ARG A 52 -20.208 7.334 2.559 1.00 0.00 C ATOM 741 CD ARG A 52 -19.837 8.802 2.741 1.00 0.00 C ATOM 742 NE ARG A 52 -19.580 9.500 1.469 1.00 0.00 N ATOM 743 CZ ARG A 52 -20.501 10.161 0.754 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.789 10.055 1.056 1.00 0.00 N ATOM 745 NH2 ARG A 52 -20.132 10.887 -0.299 1.00 0.00 N ATOM 0 H ARG A 52 -20.834 4.977 0.247 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.568 7.642 -0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.138 5.550 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.208 7.023 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.188 7.265 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -20.290 6.859 3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -20.643 9.310 3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.950 8.870 3.371 1.00 0.00 H new ATOM 0 HE ARG A 52 -18.628 9.478 1.104 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -22.083 9.468 1.836 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.485 10.561 0.508 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -19.148 10.940 -0.562 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.833 11.390 -0.843 1.00 0.00 H new ATOM 759 N ILE A 53 -17.692 6.599 -1.285 1.00 0.00 N ATOM 760 CA ILE A 53 -16.706 5.996 -2.120 1.00 0.00 C ATOM 761 C ILE A 53 -15.381 6.656 -1.895 1.00 0.00 C ATOM 762 O ILE A 53 -15.203 7.843 -2.189 1.00 0.00 O ATOM 763 CB ILE A 53 -17.112 6.085 -3.611 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.393 5.277 -3.846 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.990 5.580 -4.512 1.00 0.00 C ATOM 766 CD1 ILE A 53 -19.038 5.516 -5.188 1.00 0.00 C ATOM 0 H ILE A 53 -17.713 7.618 -1.317 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.627 4.941 -1.859 1.00 0.00 H new ATOM 0 HB ILE A 53 -17.297 7.130 -3.861 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.162 4.216 -3.750 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -19.111 5.519 -3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -16.300 5.653 -5.554 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -15.097 6.186 -4.356 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.770 4.540 -4.271 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.938 4.906 -5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -19.303 6.569 -5.282 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.340 5.246 -5.980 1.00 0.00 H new ATOM 778 N THR A 54 -14.468 5.907 -1.349 1.00 0.00 N ATOM 779 CA THR A 54 -13.166 6.411 -1.083 1.00 0.00 C ATOM 780 C THR A 54 -12.127 5.565 -1.806 1.00 0.00 C ATOM 781 O THR A 54 -11.745 4.482 -1.347 1.00 0.00 O ATOM 782 CB THR A 54 -12.891 6.441 0.440 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.082 5.138 1.014 1.00 0.00 O ATOM 784 CG2 THR A 54 -13.817 7.431 1.135 1.00 0.00 C ATOM 0 H THR A 54 -14.611 4.934 -1.079 1.00 0.00 H new ATOM 0 HA THR A 54 -13.102 7.434 -1.453 1.00 0.00 H new ATOM 0 HB THR A 54 -11.856 6.752 0.584 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.577 4.573 0.385 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.607 7.436 2.205 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.654 8.429 0.728 1.00 0.00 H new ATOM 0 HG23 THR A 54 -14.854 7.137 0.970 1.00 0.00 H new ATOM 792 N VAL A 55 -11.706 6.045 -2.956 1.00 0.00 N ATOM 793 CA VAL A 55 -10.722 5.350 -3.763 1.00 0.00 C ATOM 794 C VAL A 55 -9.806 6.342 -4.494 1.00 0.00 C ATOM 795 O VAL A 55 -10.136 6.845 -5.571 1.00 0.00 O ATOM 796 CB VAL A 55 -11.393 4.357 -4.768 1.00 0.00 C ATOM 797 CG1 VAL A 55 -12.475 5.040 -5.593 1.00 0.00 C ATOM 798 CG2 VAL A 55 -10.355 3.708 -5.673 1.00 0.00 C ATOM 0 H VAL A 55 -12.033 6.924 -3.358 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.106 4.759 -3.085 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.870 3.573 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -12.918 4.319 -6.280 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -13.246 5.431 -4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -12.036 5.860 -6.161 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -10.850 3.023 -6.361 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -9.834 4.479 -6.241 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -9.637 3.157 -5.066 1.00 0.00 H new