USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 1 LYS N :NH3+ 153:sc= -0.249! (180deg=-0.388) USER MOD Set 1.2: A 1 LYS NZ :NH3+ -141:sc= -0.112 (180deg=0) USER MOD Set 1.3: A 14 ASN :FLIP amide:sc= -3.54! C(o=-5.1!,f=-3.9!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.1) USER MOD Single : A 2 SER OG : rot -128:sc= 1.27 USER MOD Single : A 6 ASN : amide:sc= -1.02 K(o=-1,f=-1.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 13 TYR OH : rot 137:sc= -3.35 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0266 USER MOD Single : A 22 SER OG : rot 180:sc= 0.107 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 171:sc= -2.19! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -51:sc= 1.13 USER MOD Single : A 38 SER OG : rot -8:sc= 1.24 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 30:sc= -1.56 USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= -1.29 (180deg=-2.17!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.886 -2.239 0.843 1.00 0.00 N ATOM 2 CA LYS A 1 -4.256 -1.112 -0.049 1.00 0.00 C ATOM 3 C LYS A 1 -3.190 -0.014 -0.022 1.00 0.00 C ATOM 4 O LYS A 1 -2.020 -0.288 0.244 1.00 0.00 O ATOM 5 CB LYS A 1 -5.614 -0.564 0.402 1.00 0.00 C ATOM 6 CG LYS A 1 -6.560 -0.246 -0.746 1.00 0.00 C ATOM 7 CD LYS A 1 -6.708 -1.425 -1.697 1.00 0.00 C ATOM 8 CE LYS A 1 -5.907 -1.214 -2.972 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.664 -2.492 -3.697 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.748 -2.720 1.170 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.290 -2.913 0.322 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.361 -1.874 1.663 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.323 -1.467 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.088 -1.292 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.454 0.340 0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.538 0.025 -0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.188 0.620 -1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.374 -2.337 -1.203 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.760 -1.564 -1.945 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.440 -0.523 -3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.952 -0.749 -2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.701 -2.491 -4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.769 -3.290 -3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.352 -2.589 -4.470 1.00 0.00 H new ATOM 25 N SER A 2 -3.596 1.223 -0.304 1.00 0.00 N ATOM 26 CA SER A 2 -2.669 2.352 -0.315 1.00 0.00 C ATOM 27 C SER A 2 -1.786 2.316 -1.558 1.00 0.00 C ATOM 28 O SER A 2 -1.689 1.293 -2.234 1.00 0.00 O ATOM 29 CB SER A 2 -1.802 2.354 0.949 1.00 0.00 C ATOM 30 OG SER A 2 -0.585 1.656 0.744 1.00 0.00 O ATOM 0 H SER A 2 -4.560 1.468 -0.528 1.00 0.00 H new ATOM 0 HA SER A 2 -3.257 3.269 -0.335 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.588 3.381 1.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.352 1.895 1.770 1.00 0.00 H new ATOM 0 HG SER A 2 -0.471 0.984 1.448 1.00 0.00 H new ATOM 36 N CYS A 3 -1.135 3.439 -1.838 1.00 0.00 N ATOM 37 CA CYS A 3 -0.247 3.558 -2.989 1.00 0.00 C ATOM 38 C CYS A 3 0.995 2.723 -2.763 1.00 0.00 C ATOM 39 O CYS A 3 1.753 2.978 -1.840 1.00 0.00 O ATOM 40 CB CYS A 3 0.120 5.026 -3.219 1.00 0.00 C ATOM 41 SG CYS A 3 1.510 5.289 -4.368 1.00 0.00 S ATOM 0 H CYS A 3 -1.207 4.288 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.757 3.190 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.755 5.550 -3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.368 5.480 -2.259 1.00 0.00 H new ATOM 46 N CYS A 4 1.197 1.713 -3.595 1.00 0.00 N ATOM 47 CA CYS A 4 2.357 0.844 -3.431 1.00 0.00 C ATOM 48 C CYS A 4 3.376 1.029 -4.548 1.00 0.00 C ATOM 49 O CYS A 4 3.266 0.415 -5.594 1.00 0.00 O ATOM 50 CB CYS A 4 1.915 -0.616 -3.361 1.00 0.00 C ATOM 51 SG CYS A 4 0.946 -1.018 -1.873 1.00 0.00 S ATOM 0 H CYS A 4 0.587 1.476 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 4 2.843 1.123 -2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.321 -0.849 -4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.797 -1.255 -3.393 1.00 0.00 H new ATOM 56 N PRO A 5 4.404 1.862 -4.346 1.00 0.00 N ATOM 57 CA PRO A 5 5.433 2.092 -5.367 1.00 0.00 C ATOM 58 C PRO A 5 6.182 0.820 -5.785 1.00 0.00 C ATOM 59 O PRO A 5 7.260 0.905 -6.373 1.00 0.00 O ATOM 60 CB PRO A 5 6.397 3.075 -4.694 1.00 0.00 C ATOM 61 CG PRO A 5 5.607 3.703 -3.600 1.00 0.00 C ATOM 62 CD PRO A 5 4.660 2.642 -3.124 1.00 0.00 C ATOM 0 HA PRO A 5 4.987 2.461 -6.291 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.275 2.561 -4.302 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.755 3.823 -5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.256 4.040 -2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.066 4.578 -3.960 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.101 2.029 -2.338 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.744 3.070 -2.718 1.00 0.00 H new ATOM 70 N ASN A 6 5.621 -0.358 -5.493 1.00 0.00 N ATOM 71 CA ASN A 6 6.270 -1.610 -5.864 1.00 0.00 C ATOM 72 C ASN A 6 5.399 -2.806 -5.500 1.00 0.00 C ATOM 73 O ASN A 6 4.790 -2.840 -4.431 1.00 0.00 O ATOM 74 CB ASN A 6 7.631 -1.728 -5.174 1.00 0.00 C ATOM 75 CG ASN A 6 7.544 -1.489 -3.680 1.00 0.00 C ATOM 76 OD1 ASN A 6 6.466 -1.566 -3.088 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.682 -1.198 -3.060 1.00 0.00 N ATOM 0 H ASN A 6 4.731 -0.466 -5.007 1.00 0.00 H new ATOM 0 HA ASN A 6 6.416 -1.606 -6.944 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.043 -2.720 -5.357 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.322 -1.009 -5.615 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.686 -1.028 -2.054 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.552 -1.145 -3.590 1.00 0.00 H new ATOM 84 N THR A 7 5.349 -3.793 -6.393 1.00 0.00 N ATOM 85 CA THR A 7 4.558 -4.995 -6.156 1.00 0.00 C ATOM 86 C THR A 7 4.956 -5.636 -4.832 1.00 0.00 C ATOM 87 O THR A 7 4.116 -6.180 -4.110 1.00 0.00 O ATOM 88 CB THR A 7 4.749 -5.993 -7.299 1.00 0.00 C ATOM 89 OG1 THR A 7 4.235 -7.265 -6.945 1.00 0.00 O ATOM 90 CG2 THR A 7 6.197 -6.178 -7.698 1.00 0.00 C ATOM 0 H THR A 7 5.846 -3.783 -7.284 1.00 0.00 H new ATOM 0 HA THR A 7 3.506 -4.713 -6.109 1.00 0.00 H new ATOM 0 HB THR A 7 4.208 -5.569 -8.145 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.365 -7.889 -7.689 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.261 -6.899 -8.513 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.609 -5.223 -8.025 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.766 -6.546 -6.844 1.00 0.00 H new ATOM 98 N THR A 8 6.245 -5.551 -4.514 1.00 0.00 N ATOM 99 CA THR A 8 6.767 -6.104 -3.272 1.00 0.00 C ATOM 100 C THR A 8 6.059 -5.488 -2.069 1.00 0.00 C ATOM 101 O THR A 8 6.053 -6.061 -0.981 1.00 0.00 O ATOM 102 CB THR A 8 8.274 -5.860 -3.171 1.00 0.00 C ATOM 103 OG1 THR A 8 8.602 -4.556 -3.618 1.00 0.00 O ATOM 104 CG2 THR A 8 9.095 -6.842 -3.978 1.00 0.00 C ATOM 0 H THR A 8 6.947 -5.103 -5.102 1.00 0.00 H new ATOM 0 HA THR A 8 6.582 -7.178 -3.274 1.00 0.00 H new ATOM 0 HB THR A 8 8.517 -5.989 -2.116 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.569 -4.419 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.154 -6.612 -3.862 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.902 -7.855 -3.624 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.821 -6.767 -5.030 1.00 0.00 H new ATOM 112 N GLY A 9 5.448 -4.323 -2.276 1.00 0.00 N ATOM 113 CA GLY A 9 4.733 -3.666 -1.206 1.00 0.00 C ATOM 114 C GLY A 9 3.255 -3.949 -1.294 1.00 0.00 C ATOM 115 O GLY A 9 2.590 -4.172 -0.285 1.00 0.00 O ATOM 0 H GLY A 9 5.438 -3.827 -3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.116 -4.007 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.905 -2.591 -1.255 1.00 0.00 H new ATOM 119 N ARG A 10 2.747 -3.953 -2.520 1.00 0.00 N ATOM 120 CA ARG A 10 1.341 -4.228 -2.769 1.00 0.00 C ATOM 121 C ARG A 10 0.928 -5.539 -2.123 1.00 0.00 C ATOM 122 O ARG A 10 -0.120 -5.622 -1.492 1.00 0.00 O ATOM 123 CB ARG A 10 1.084 -4.274 -4.279 1.00 0.00 C ATOM 124 CG ARG A 10 -0.199 -4.986 -4.676 1.00 0.00 C ATOM 125 CD ARG A 10 -1.415 -4.122 -4.400 1.00 0.00 C ATOM 126 NE ARG A 10 -1.675 -3.201 -5.499 1.00 0.00 N ATOM 127 CZ ARG A 10 -1.575 -1.881 -5.414 1.00 0.00 C ATOM 128 NH1 ARG A 10 -1.242 -1.298 -4.267 1.00 0.00 N ATOM 129 NH2 ARG A 10 -1.812 -1.142 -6.488 1.00 0.00 N ATOM 0 H ARG A 10 3.293 -3.767 -3.361 1.00 0.00 H new ATOM 0 HA ARG A 10 0.743 -3.430 -2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.052 -3.254 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.925 -4.770 -4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.164 -5.241 -5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.283 -5.923 -4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.286 -4.758 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.261 -3.558 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.953 -3.599 -6.396 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.060 -1.867 -3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.168 -0.282 -4.214 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.068 -1.589 -7.368 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.738 -0.126 -6.434 1.00 0.00 H new ATOM 143 N ASN A 11 1.752 -6.560 -2.292 1.00 0.00 N ATOM 144 CA ASN A 11 1.459 -7.865 -1.736 1.00 0.00 C ATOM 145 C ASN A 11 1.321 -7.811 -0.224 1.00 0.00 C ATOM 146 O ASN A 11 0.271 -8.140 0.309 1.00 0.00 O ATOM 147 CB ASN A 11 2.549 -8.854 -2.134 1.00 0.00 C ATOM 148 CG ASN A 11 2.940 -8.737 -3.596 1.00 0.00 C ATOM 149 OD1 ASN A 11 2.089 -8.554 -4.466 1.00 0.00 O ATOM 150 ND2 ASN A 11 4.234 -8.845 -3.873 1.00 0.00 N ATOM 0 H ASN A 11 2.629 -6.507 -2.810 1.00 0.00 H new ATOM 0 HA ASN A 11 0.503 -8.198 -2.141 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.429 -8.688 -1.512 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.204 -9.869 -1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.556 -8.776 -4.838 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.906 -8.996 -3.121 1.00 0.00 H new ATOM 157 N ILE A 12 2.379 -7.410 0.463 1.00 0.00 N ATOM 158 CA ILE A 12 2.344 -7.343 1.918 1.00 0.00 C ATOM 159 C ILE A 12 1.272 -6.391 2.419 1.00 0.00 C ATOM 160 O ILE A 12 0.549 -6.714 3.353 1.00 0.00 O ATOM 161 CB ILE A 12 3.715 -6.943 2.507 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.735 -8.056 2.265 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.602 -6.643 3.997 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.593 -7.831 1.043 1.00 0.00 C ATOM 0 H ILE A 12 3.265 -7.128 0.043 1.00 0.00 H new ATOM 0 HA ILE A 12 2.098 -8.348 2.262 1.00 0.00 H new ATOM 0 HB ILE A 12 4.053 -6.037 2.004 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.379 -8.145 3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.208 -9.004 2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.581 -6.364 4.387 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.902 -5.821 4.151 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.242 -7.529 4.520 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.293 -8.659 0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.958 -7.772 0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.147 -6.899 1.154 1.00 0.00 H new ATOM 176 N TYR A 13 1.168 -5.222 1.807 1.00 0.00 N ATOM 177 CA TYR A 13 0.179 -4.247 2.221 1.00 0.00 C ATOM 178 C TYR A 13 -1.232 -4.774 1.999 1.00 0.00 C ATOM 179 O TYR A 13 -2.098 -4.652 2.870 1.00 0.00 O ATOM 180 CB TYR A 13 0.391 -2.952 1.449 1.00 0.00 C ATOM 181 CG TYR A 13 -0.022 -1.709 2.203 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.341 -1.513 2.590 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.907 -0.729 2.520 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.721 -0.371 3.272 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.536 0.412 3.202 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.778 0.587 3.575 1.00 0.00 C ATOM 187 OH TYR A 13 -1.152 1.725 4.253 1.00 0.00 O ATOM 0 H TYR A 13 1.755 -4.929 1.026 1.00 0.00 H new ATOM 0 HA TYR A 13 0.298 -4.056 3.287 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.445 -2.869 1.182 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.171 -3.002 0.516 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.081 -2.263 2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.938 -0.861 2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.751 -0.231 3.565 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.273 1.164 3.442 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.487 1.927 4.944 1.00 0.00 H new ATOM 197 N ASN A 14 -1.459 -5.360 0.831 1.00 0.00 N ATOM 198 CA ASN A 14 -2.759 -5.896 0.494 1.00 0.00 C ATOM 199 C ASN A 14 -3.100 -7.105 1.365 1.00 0.00 C ATOM 200 O ASN A 14 -4.169 -7.143 1.976 1.00 0.00 O ATOM 201 CB ASN A 14 -2.803 -6.261 -0.985 1.00 0.00 C ATOM 202 CG ASN A 14 -3.113 -5.060 -1.870 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.480 -3.918 -1.586 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.913 -5.156 -2.799 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.754 -5.474 0.103 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.510 -5.130 0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.845 -6.688 -1.280 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.558 -7.031 -1.144 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.376 -6.046 -2.983 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.114 -4.346 -3.385 1.00 0.00 H new ATOM 211 N THR A 15 -2.199 -8.088 1.444 1.00 0.00 N ATOM 212 CA THR A 15 -2.472 -9.259 2.275 1.00 0.00 C ATOM 213 C THR A 15 -2.540 -8.855 3.737 1.00 0.00 C ATOM 214 O THR A 15 -3.402 -9.317 4.482 1.00 0.00 O ATOM 215 CB THR A 15 -1.434 -10.360 2.074 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.621 -11.400 3.019 1.00 0.00 O ATOM 217 CG2 THR A 15 -0.003 -9.889 2.204 1.00 0.00 C ATOM 0 H THR A 15 -1.302 -8.098 0.959 1.00 0.00 H new ATOM 0 HA THR A 15 -3.436 -9.665 1.967 1.00 0.00 H new ATOM 0 HB THR A 15 -1.589 -10.706 1.052 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.948 -12.098 2.875 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.672 -10.730 2.048 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.196 -9.120 1.458 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.155 -9.477 3.201 1.00 0.00 H new ATOM 225 N CYS A 16 -1.646 -7.960 4.142 1.00 0.00 N ATOM 226 CA CYS A 16 -1.634 -7.469 5.510 1.00 0.00 C ATOM 227 C CYS A 16 -3.031 -6.994 5.881 1.00 0.00 C ATOM 228 O CYS A 16 -3.614 -7.441 6.869 1.00 0.00 O ATOM 229 CB CYS A 16 -0.622 -6.329 5.636 1.00 0.00 C ATOM 230 SG CYS A 16 -0.864 -5.231 7.066 1.00 0.00 S ATOM 0 H CYS A 16 -0.923 -7.562 3.542 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.340 -8.267 6.192 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.379 -6.758 5.693 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.660 -5.729 4.727 1.00 0.00 H new ATOM 235 N ARG A 17 -3.572 -6.102 5.057 1.00 0.00 N ATOM 236 CA ARG A 17 -4.914 -5.586 5.273 1.00 0.00 C ATOM 237 C ARG A 17 -5.923 -6.725 5.225 1.00 0.00 C ATOM 238 O ARG A 17 -6.918 -6.723 5.952 1.00 0.00 O ATOM 239 CB ARG A 17 -5.255 -4.541 4.210 1.00 0.00 C ATOM 240 CG ARG A 17 -5.175 -3.110 4.714 1.00 0.00 C ATOM 241 CD ARG A 17 -6.526 -2.617 5.209 1.00 0.00 C ATOM 242 NE ARG A 17 -7.516 -2.567 4.135 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.576 -1.596 3.226 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.705 -0.595 3.257 1.00 0.00 N ATOM 245 NH2 ARG A 17 -8.508 -1.627 2.284 1.00 0.00 N ATOM 0 H ARG A 17 -3.100 -5.724 4.236 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.956 -5.115 6.255 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.575 -4.658 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.262 -4.730 3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.446 -3.048 5.522 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.820 -2.461 3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.884 -3.274 6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.413 -1.624 5.644 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.201 -3.320 4.079 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.985 -0.567 3.979 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.755 0.146 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.179 -2.395 2.256 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.554 -0.883 1.588 1.00 0.00 H new ATOM 259 N LEU A 18 -5.652 -7.707 4.367 1.00 0.00 N ATOM 260 CA LEU A 18 -6.525 -8.859 4.223 1.00 0.00 C ATOM 261 C LEU A 18 -6.604 -9.636 5.536 1.00 0.00 C ATOM 262 O LEU A 18 -7.560 -10.372 5.776 1.00 0.00 O ATOM 263 CB LEU A 18 -6.023 -9.747 3.066 1.00 0.00 C ATOM 264 CG LEU A 18 -5.427 -11.099 3.460 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.510 -12.048 3.958 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.680 -11.719 2.286 1.00 0.00 C ATOM 0 H LEU A 18 -4.831 -7.723 3.762 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.534 -8.523 3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.855 -9.925 2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.270 -9.190 2.509 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.720 -10.930 4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.060 -13.002 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.001 -11.615 4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.245 -12.207 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.263 -12.680 2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.368 -11.866 1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.873 -11.055 1.976 1.00 0.00 H new ATOM 278 N GLY A 19 -5.598 -9.456 6.385 1.00 0.00 N ATOM 279 CA GLY A 19 -5.576 -10.138 7.660 1.00 0.00 C ATOM 280 C GLY A 19 -5.844 -9.199 8.817 1.00 0.00 C ATOM 281 O GLY A 19 -5.486 -9.494 9.958 1.00 0.00 O ATOM 0 H GLY A 19 -4.798 -8.848 6.210 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.323 -10.932 7.658 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.605 -10.614 7.798 1.00 0.00 H new ATOM 285 N GLY A 20 -6.472 -8.065 8.526 1.00 0.00 N ATOM 286 CA GLY A 20 -6.771 -7.102 9.566 1.00 0.00 C ATOM 287 C GLY A 20 -5.525 -6.426 10.102 1.00 0.00 C ATOM 288 O GLY A 20 -5.217 -6.524 11.290 1.00 0.00 O ATOM 0 H GLY A 20 -6.778 -7.797 7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.451 -6.346 9.173 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.290 -7.603 10.383 1.00 0.00 H new ATOM 292 N GLY A 21 -4.810 -5.736 9.221 1.00 0.00 N ATOM 293 CA GLY A 21 -3.605 -5.042 9.612 1.00 0.00 C ATOM 294 C GLY A 21 -3.628 -3.595 9.174 1.00 0.00 C ATOM 295 O GLY A 21 -3.792 -3.300 7.991 1.00 0.00 O ATOM 0 H GLY A 21 -5.050 -5.647 8.234 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.490 -5.093 10.695 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.740 -5.541 9.176 1.00 0.00 H new ATOM 299 N SER A 22 -3.473 -2.697 10.136 1.00 0.00 N ATOM 300 CA SER A 22 -3.484 -1.260 9.865 1.00 0.00 C ATOM 301 C SER A 22 -2.695 -0.932 8.606 1.00 0.00 C ATOM 302 O SER A 22 -1.791 -1.667 8.218 1.00 0.00 O ATOM 303 CB SER A 22 -2.914 -0.482 11.049 1.00 0.00 C ATOM 304 OG SER A 22 -2.810 -1.301 12.201 1.00 0.00 O ATOM 0 H SER A 22 -3.337 -2.937 11.118 1.00 0.00 H new ATOM 0 HA SER A 22 -4.521 -0.963 9.711 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.931 -0.089 10.789 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.553 0.374 11.265 1.00 0.00 H new ATOM 0 HG SER A 22 -2.441 -0.777 12.942 1.00 0.00 H new ATOM 310 N ARG A 23 -3.049 0.174 7.974 1.00 0.00 N ATOM 311 CA ARG A 23 -2.385 0.603 6.756 1.00 0.00 C ATOM 312 C ARG A 23 -0.923 0.933 7.019 1.00 0.00 C ATOM 313 O ARG A 23 -0.050 0.657 6.196 1.00 0.00 O ATOM 314 CB ARG A 23 -3.107 1.819 6.175 1.00 0.00 C ATOM 315 CG ARG A 23 -3.912 1.511 4.923 1.00 0.00 C ATOM 316 CD ARG A 23 -5.254 2.225 4.932 1.00 0.00 C ATOM 317 NE ARG A 23 -5.109 3.664 4.728 1.00 0.00 N ATOM 318 CZ ARG A 23 -4.887 4.227 3.542 1.00 0.00 C ATOM 319 NH1 ARG A 23 -4.783 3.474 2.452 1.00 0.00 N ATOM 320 NH2 ARG A 23 -4.768 5.544 3.443 1.00 0.00 N ATOM 0 H ARG A 23 -3.796 0.794 8.287 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.421 -0.214 6.036 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.774 2.231 6.933 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.372 2.590 5.943 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.345 1.812 4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.072 0.435 4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.891 1.810 4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.756 2.042 5.882 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.182 4.274 5.542 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.873 2.460 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.613 3.910 1.546 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.846 6.127 4.276 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.598 5.974 2.534 1.00 0.00 H new ATOM 334 N GLU A 24 -0.670 1.536 8.168 1.00 0.00 N ATOM 335 CA GLU A 24 0.680 1.924 8.551 1.00 0.00 C ATOM 336 C GLU A 24 1.550 0.716 8.882 1.00 0.00 C ATOM 337 O GLU A 24 2.743 0.705 8.579 1.00 0.00 O ATOM 338 CB GLU A 24 0.633 2.887 9.738 1.00 0.00 C ATOM 339 CG GLU A 24 -0.601 3.774 9.743 1.00 0.00 C ATOM 340 CD GLU A 24 -0.432 5.009 10.606 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.679 5.577 10.619 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.413 5.410 11.267 1.00 0.00 O ATOM 0 H GLU A 24 -1.385 1.769 8.857 1.00 0.00 H new ATOM 0 HA GLU A 24 1.134 2.426 7.696 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.663 2.313 10.664 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.524 3.515 9.723 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.828 4.078 8.721 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.455 3.199 10.102 1.00 0.00 H new ATOM 349 N ARG A 25 0.960 -0.297 9.507 1.00 0.00 N ATOM 350 CA ARG A 25 1.712 -1.493 9.869 1.00 0.00 C ATOM 351 C ARG A 25 2.337 -2.129 8.635 1.00 0.00 C ATOM 352 O ARG A 25 3.535 -2.412 8.610 1.00 0.00 O ATOM 353 CB ARG A 25 0.808 -2.501 10.582 1.00 0.00 C ATOM 354 CG ARG A 25 1.526 -3.315 11.646 1.00 0.00 C ATOM 355 CD ARG A 25 0.596 -3.680 12.791 1.00 0.00 C ATOM 356 NE ARG A 25 0.866 -5.017 13.313 1.00 0.00 N ATOM 357 CZ ARG A 25 1.936 -5.324 14.043 1.00 0.00 C ATOM 358 NH1 ARG A 25 2.835 -4.394 14.341 1.00 0.00 N ATOM 359 NH2 ARG A 25 2.107 -6.566 14.479 1.00 0.00 N ATOM 0 H ARG A 25 -0.025 -0.315 9.771 1.00 0.00 H new ATOM 0 HA ARG A 25 2.511 -1.199 10.550 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.023 -1.968 11.043 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.381 -3.180 9.844 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.929 -4.224 11.200 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.373 -2.746 12.031 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.705 -2.950 13.593 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.438 -3.627 12.449 1.00 0.00 H new ATOM 0 HE ARG A 25 0.196 -5.758 13.106 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.708 -3.437 14.010 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.653 -4.636 14.901 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.419 -7.285 14.255 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.927 -6.802 15.038 1.00 0.00 H new ATOM 373 N CYS A 26 1.525 -2.334 7.608 1.00 0.00 N ATOM 374 CA CYS A 26 2.013 -2.919 6.364 1.00 0.00 C ATOM 375 C CYS A 26 2.907 -1.922 5.644 1.00 0.00 C ATOM 376 O CYS A 26 3.896 -2.294 5.013 1.00 0.00 O ATOM 377 CB CYS A 26 0.864 -3.350 5.441 1.00 0.00 C ATOM 378 SG CYS A 26 -0.786 -3.393 6.217 1.00 0.00 S ATOM 0 H CYS A 26 0.531 -2.106 7.609 1.00 0.00 H new ATOM 0 HA CYS A 26 2.583 -3.813 6.619 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.829 -2.670 4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.088 -4.342 5.048 1.00 0.00 H new ATOM 383 N ALA A 27 2.550 -0.645 5.752 1.00 0.00 N ATOM 384 CA ALA A 27 3.317 0.419 5.121 1.00 0.00 C ATOM 385 C ALA A 27 4.780 0.352 5.539 1.00 0.00 C ATOM 386 O ALA A 27 5.675 0.307 4.695 1.00 0.00 O ATOM 387 CB ALA A 27 2.727 1.777 5.474 1.00 0.00 C ATOM 0 H ALA A 27 1.733 -0.324 6.272 1.00 0.00 H new ATOM 0 HA ALA A 27 3.264 0.284 4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.311 2.563 4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.696 1.827 5.125 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.751 1.914 6.555 1.00 0.00 H new ATOM 393 N SER A 28 5.017 0.335 6.847 1.00 0.00 N ATOM 394 CA SER A 28 6.372 0.260 7.371 1.00 0.00 C ATOM 395 C SER A 28 6.978 -1.116 7.112 1.00 0.00 C ATOM 396 O SER A 28 8.198 -1.281 7.118 1.00 0.00 O ATOM 397 CB SER A 28 6.380 0.560 8.872 1.00 0.00 C ATOM 398 OG SER A 28 7.693 0.830 9.332 1.00 0.00 O ATOM 0 H SER A 28 4.289 0.372 7.560 1.00 0.00 H new ATOM 0 HA SER A 28 6.976 1.007 6.856 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.736 1.415 9.078 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.968 -0.289 9.418 1.00 0.00 H new ATOM 0 HG SER A 28 7.670 1.020 10.293 1.00 0.00 H new ATOM 404 N LEU A 29 6.114 -2.103 6.895 1.00 0.00 N ATOM 405 CA LEU A 29 6.553 -3.471 6.644 1.00 0.00 C ATOM 406 C LEU A 29 7.222 -3.609 5.279 1.00 0.00 C ATOM 407 O LEU A 29 8.295 -4.203 5.168 1.00 0.00 O ATOM 408 CB LEU A 29 5.365 -4.430 6.742 1.00 0.00 C ATOM 409 CG LEU A 29 5.560 -5.605 7.703 1.00 0.00 C ATOM 410 CD1 LEU A 29 4.228 -6.040 8.291 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.237 -6.767 6.991 1.00 0.00 C ATOM 0 H LEU A 29 5.102 -1.980 6.888 1.00 0.00 H new ATOM 0 HA LEU A 29 7.291 -3.726 7.404 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.487 -3.866 7.055 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.153 -4.824 5.748 1.00 0.00 H new ATOM 0 HG LEU A 29 6.204 -5.280 8.520 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.387 -6.876 8.972 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.782 -5.208 8.836 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.559 -6.348 7.488 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.368 -7.594 7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.618 -7.092 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.211 -6.448 6.619 1.00 0.00 H new ATOM 423 N SER A 30 6.586 -3.077 4.237 1.00 0.00 N ATOM 424 CA SER A 30 7.136 -3.173 2.892 1.00 0.00 C ATOM 425 C SER A 30 7.637 -1.821 2.388 1.00 0.00 C ATOM 426 O SER A 30 8.838 -1.552 2.415 1.00 0.00 O ATOM 427 CB SER A 30 6.098 -3.753 1.931 1.00 0.00 C ATOM 428 OG SER A 30 6.664 -4.778 1.136 1.00 0.00 O ATOM 0 H SER A 30 5.698 -2.580 4.299 1.00 0.00 H new ATOM 0 HA SER A 30 7.993 -3.845 2.933 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.254 -4.149 2.496 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.709 -2.963 1.289 1.00 0.00 H new ATOM 0 HG SER A 30 5.956 -5.228 0.629 1.00 0.00 H new ATOM 434 N GLY A 31 6.722 -0.971 1.927 1.00 0.00 N ATOM 435 CA GLY A 31 7.123 0.330 1.433 1.00 0.00 C ATOM 436 C GLY A 31 6.162 0.923 0.417 1.00 0.00 C ATOM 437 O GLY A 31 6.589 1.560 -0.545 1.00 0.00 O ATOM 0 H GLY A 31 5.720 -1.160 1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.215 1.016 2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.111 0.248 0.980 1.00 0.00 H new ATOM 441 N CYS A 32 4.868 0.736 0.639 1.00 0.00 N ATOM 442 CA CYS A 32 3.855 1.281 -0.252 1.00 0.00 C ATOM 443 C CYS A 32 3.825 2.814 -0.110 1.00 0.00 C ATOM 444 O CYS A 32 4.872 3.459 -0.161 1.00 0.00 O ATOM 445 CB CYS A 32 2.496 0.666 0.081 1.00 0.00 C ATOM 446 SG CYS A 32 2.338 -1.077 -0.400 1.00 0.00 S ATOM 0 H CYS A 32 4.496 0.210 1.430 1.00 0.00 H new ATOM 0 HA CYS A 32 4.093 1.036 -1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.322 0.754 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.716 1.242 -0.417 1.00 0.00 H new ATOM 451 N LYS A 33 2.637 3.398 0.068 1.00 0.00 N ATOM 452 CA LYS A 33 2.498 4.837 0.217 1.00 0.00 C ATOM 453 C LYS A 33 1.072 5.176 0.625 1.00 0.00 C ATOM 454 O LYS A 33 0.126 4.920 -0.119 1.00 0.00 O ATOM 455 CB LYS A 33 2.864 5.544 -1.085 1.00 0.00 C ATOM 456 CG LYS A 33 3.882 6.656 -0.907 1.00 0.00 C ATOM 457 CD LYS A 33 5.299 6.144 -1.107 1.00 0.00 C ATOM 458 CE LYS A 33 6.052 6.051 0.209 1.00 0.00 C ATOM 459 NZ LYS A 33 7.015 7.175 0.379 1.00 0.00 N ATOM 0 H LYS A 33 1.756 2.886 0.112 1.00 0.00 H new ATOM 0 HA LYS A 33 3.179 5.181 0.995 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.258 4.811 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.960 5.959 -1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.678 7.456 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.785 7.084 0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.268 5.162 -1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.834 6.808 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.341 6.054 1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.589 5.103 0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.508 7.075 1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.709 7.157 -0.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.500 8.079 0.362 1.00 0.00 H new ATOM 473 N ILE A 34 0.920 5.735 1.814 1.00 0.00 N ATOM 474 CA ILE A 34 -0.397 6.089 2.323 1.00 0.00 C ATOM 475 C ILE A 34 -0.913 7.387 1.696 1.00 0.00 C ATOM 476 O ILE A 34 -0.651 8.480 2.194 1.00 0.00 O ATOM 477 CB ILE A 34 -0.379 6.204 3.865 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.803 6.170 4.417 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.351 7.459 4.322 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.240 4.788 4.852 1.00 0.00 C ATOM 0 H ILE A 34 1.691 5.954 2.445 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.081 5.288 2.042 1.00 0.00 H new ATOM 0 HB ILE A 34 0.167 5.347 4.260 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.873 6.850 5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.490 6.539 3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.344 7.508 5.411 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.381 7.431 3.966 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.149 8.339 3.916 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.260 4.832 5.234 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.201 4.109 4.000 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.574 4.426 5.636 1.00 0.00 H new ATOM 492 N ILE A 35 -1.652 7.258 0.594 1.00 0.00 N ATOM 493 CA ILE A 35 -2.200 8.426 -0.092 1.00 0.00 C ATOM 494 C ILE A 35 -3.535 8.112 -0.759 1.00 0.00 C ATOM 495 O ILE A 35 -4.569 8.661 -0.379 1.00 0.00 O ATOM 496 CB ILE A 35 -1.231 8.972 -1.163 1.00 0.00 C ATOM 497 CG1 ILE A 35 0.158 9.201 -0.565 1.00 0.00 C ATOM 498 CG2 ILE A 35 -1.769 10.265 -1.759 1.00 0.00 C ATOM 499 CD1 ILE A 35 1.005 7.951 -0.505 1.00 0.00 C ATOM 0 H ILE A 35 -1.883 6.364 0.161 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.348 9.184 0.677 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.147 8.231 -1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.679 9.955 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.049 9.604 0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.073 10.636 -2.512 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.738 10.077 -2.221 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.881 11.010 -0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.976 8.190 -0.070 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.506 7.202 0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.146 7.558 -1.512 1.00 0.00 H new ATOM 511 N SER A 36 -3.500 7.242 -1.769 1.00 0.00 N ATOM 512 CA SER A 36 -4.700 6.862 -2.515 1.00 0.00 C ATOM 513 C SER A 36 -4.987 7.872 -3.627 1.00 0.00 C ATOM 514 O SER A 36 -5.945 7.716 -4.384 1.00 0.00 O ATOM 515 CB SER A 36 -5.915 6.733 -1.586 1.00 0.00 C ATOM 516 OG SER A 36 -6.643 7.947 -1.515 1.00 0.00 O ATOM 0 H SER A 36 -2.647 6.784 -2.091 1.00 0.00 H new ATOM 0 HA SER A 36 -4.515 5.888 -2.967 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.567 5.937 -1.945 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.583 6.447 -0.588 1.00 0.00 H new ATOM 0 HG SER A 36 -6.032 8.683 -1.301 1.00 0.00 H new ATOM 522 N ALA A 37 -4.145 8.900 -3.726 1.00 0.00 N ATOM 523 CA ALA A 37 -4.303 9.923 -4.753 1.00 0.00 C ATOM 524 C ALA A 37 -4.130 9.325 -6.146 1.00 0.00 C ATOM 525 O ALA A 37 -4.525 9.931 -7.143 1.00 0.00 O ATOM 526 CB ALA A 37 -3.307 11.052 -4.532 1.00 0.00 C ATOM 0 H ALA A 37 -3.348 9.044 -3.107 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.312 10.328 -4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.437 11.808 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.477 11.501 -3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.292 10.656 -4.578 1.00 0.00 H new ATOM 532 N SER A 38 -3.535 8.129 -6.203 1.00 0.00 N ATOM 533 CA SER A 38 -3.302 7.419 -7.463 1.00 0.00 C ATOM 534 C SER A 38 -2.012 7.872 -8.137 1.00 0.00 C ATOM 535 O SER A 38 -1.214 7.046 -8.578 1.00 0.00 O ATOM 536 CB SER A 38 -4.477 7.598 -8.431 1.00 0.00 C ATOM 537 OG SER A 38 -4.913 6.349 -8.939 1.00 0.00 O ATOM 0 H SER A 38 -3.203 7.628 -5.379 1.00 0.00 H new ATOM 0 HA SER A 38 -3.209 6.362 -7.212 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.302 8.094 -7.919 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.178 8.245 -9.255 1.00 0.00 H new ATOM 0 HG SER A 38 -4.289 5.647 -8.660 1.00 0.00 H new ATOM 543 N THR A 39 -1.819 9.186 -8.230 1.00 0.00 N ATOM 544 CA THR A 39 -0.630 9.747 -8.868 1.00 0.00 C ATOM 545 C THR A 39 0.627 8.965 -8.492 1.00 0.00 C ATOM 546 O THR A 39 1.409 8.573 -9.357 1.00 0.00 O ATOM 547 CB THR A 39 -0.464 11.217 -8.483 1.00 0.00 C ATOM 548 OG1 THR A 39 -1.700 11.903 -8.580 1.00 0.00 O ATOM 549 CG2 THR A 39 0.537 11.954 -9.345 1.00 0.00 C ATOM 0 H THR A 39 -2.472 9.883 -7.871 1.00 0.00 H new ATOM 0 HA THR A 39 -0.766 9.671 -9.947 1.00 0.00 H new ATOM 0 HB THR A 39 -0.096 11.206 -7.457 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.574 12.842 -8.328 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.605 12.991 -9.017 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.514 11.480 -9.254 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.214 11.923 -10.386 1.00 0.00 H new ATOM 557 N CYS A 40 0.799 8.728 -7.195 1.00 0.00 N ATOM 558 CA CYS A 40 1.942 7.979 -6.687 1.00 0.00 C ATOM 559 C CYS A 40 3.273 8.563 -7.156 1.00 0.00 C ATOM 560 O CYS A 40 3.330 9.327 -8.119 1.00 0.00 O ATOM 561 CB CYS A 40 1.833 6.519 -7.113 1.00 0.00 C ATOM 562 SG CYS A 40 0.603 5.577 -6.159 1.00 0.00 S ATOM 0 H CYS A 40 0.155 9.047 -6.472 1.00 0.00 H new ATOM 0 HA CYS A 40 1.923 8.050 -5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.572 6.475 -8.171 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.808 6.043 -7.005 1.00 0.00 H new ATOM 567 N PRO A 41 4.364 8.208 -6.458 1.00 0.00 N ATOM 568 CA PRO A 41 5.712 8.688 -6.777 1.00 0.00 C ATOM 569 C PRO A 41 6.094 8.472 -8.242 1.00 0.00 C ATOM 570 O PRO A 41 6.050 9.403 -9.045 1.00 0.00 O ATOM 571 CB PRO A 41 6.623 7.860 -5.854 1.00 0.00 C ATOM 572 CG PRO A 41 5.766 6.766 -5.314 1.00 0.00 C ATOM 573 CD PRO A 41 4.373 7.313 -5.292 1.00 0.00 C ATOM 0 HA PRO A 41 5.795 9.764 -6.627 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.473 7.456 -6.404 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.027 8.474 -5.049 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.827 5.876 -5.940 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.088 6.475 -4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.626 6.524 -5.380 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.162 7.850 -4.367 1.00 0.00 H new ATOM 581 N SER A 42 6.486 7.245 -8.582 1.00 0.00 N ATOM 582 CA SER A 42 6.892 6.922 -9.947 1.00 0.00 C ATOM 583 C SER A 42 5.703 6.935 -10.907 1.00 0.00 C ATOM 584 O SER A 42 5.400 7.961 -11.514 1.00 0.00 O ATOM 585 CB SER A 42 7.591 5.559 -9.982 1.00 0.00 C ATOM 586 OG SER A 42 8.891 5.638 -9.421 1.00 0.00 O ATOM 0 H SER A 42 6.531 6.460 -7.932 1.00 0.00 H new ATOM 0 HA SER A 42 7.591 7.691 -10.277 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.998 4.828 -9.432 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.656 5.207 -11.011 1.00 0.00 H new ATOM 0 HG SER A 42 9.315 4.755 -9.453 1.00 0.00 H new ATOM 592 N ASP A 43 5.036 5.792 -11.047 1.00 0.00 N ATOM 593 CA ASP A 43 3.889 5.684 -11.942 1.00 0.00 C ATOM 594 C ASP A 43 2.851 4.711 -11.396 1.00 0.00 C ATOM 595 O ASP A 43 2.031 4.180 -12.145 1.00 0.00 O ATOM 596 CB ASP A 43 4.343 5.218 -13.325 1.00 0.00 C ATOM 597 CG ASP A 43 4.767 6.371 -14.215 1.00 0.00 C ATOM 598 OD1 ASP A 43 3.909 7.218 -14.538 1.00 0.00 O ATOM 599 OD2 ASP A 43 5.957 6.426 -14.589 1.00 0.00 O ATOM 0 H ASP A 43 5.270 4.931 -10.553 1.00 0.00 H new ATOM 0 HA ASP A 43 3.433 6.671 -12.018 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.175 4.522 -13.216 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.532 4.671 -13.805 1.00 0.00 H new ATOM 604 N TYR A 44 2.892 4.473 -10.091 1.00 0.00 N ATOM 605 CA TYR A 44 1.952 3.559 -9.461 1.00 0.00 C ATOM 606 C TYR A 44 0.541 4.154 -9.452 1.00 0.00 C ATOM 607 O TYR A 44 0.376 5.372 -9.479 1.00 0.00 O ATOM 608 CB TYR A 44 2.417 3.223 -8.048 1.00 0.00 C ATOM 609 CG TYR A 44 2.088 1.813 -7.634 1.00 0.00 C ATOM 610 CD1 TYR A 44 2.760 0.730 -8.189 1.00 0.00 C ATOM 611 CD2 TYR A 44 1.104 1.563 -6.690 1.00 0.00 C ATOM 612 CE1 TYR A 44 2.459 -0.562 -7.809 1.00 0.00 C ATOM 613 CE2 TYR A 44 0.798 0.274 -6.305 1.00 0.00 C ATOM 614 CZ TYR A 44 1.477 -0.783 -6.864 1.00 0.00 C ATOM 615 OH TYR A 44 1.174 -2.070 -6.483 1.00 0.00 O ATOM 0 H TYR A 44 3.563 4.899 -9.452 1.00 0.00 H new ATOM 0 HA TYR A 44 1.918 2.636 -10.040 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.495 3.372 -7.982 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.956 3.918 -7.346 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.529 0.902 -8.928 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.568 2.391 -6.249 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.988 -1.395 -8.248 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.029 0.096 -5.568 1.00 0.00 H new ATOM 0 HH TYR A 44 1.973 -2.631 -6.562 1.00 0.00 H new ATOM 625 N PRO A 45 -0.498 3.302 -9.472 1.00 0.00 N ATOM 626 CA PRO A 45 -1.884 3.737 -9.521 1.00 0.00 C ATOM 627 C PRO A 45 -2.633 3.690 -8.186 1.00 0.00 C ATOM 628 O PRO A 45 -3.770 4.157 -8.112 1.00 0.00 O ATOM 629 CB PRO A 45 -2.477 2.713 -10.484 1.00 0.00 C ATOM 630 CG PRO A 45 -1.688 1.455 -10.256 1.00 0.00 C ATOM 631 CD PRO A 45 -0.423 1.841 -9.516 1.00 0.00 C ATOM 0 HA PRO A 45 -1.963 4.785 -9.808 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -3.537 2.554 -10.286 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.392 3.049 -11.517 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.268 0.738 -9.676 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.447 0.976 -11.205 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -0.393 1.408 -8.516 1.00 0.00 H new ATOM 0 HD3 PRO A 45 0.470 1.499 -10.038 1.00 0.00 H new ATOM 639 N LYS A 46 -2.035 3.124 -7.134 1.00 0.00 N ATOM 640 CA LYS A 46 -2.732 3.047 -5.856 1.00 0.00 C ATOM 641 C LYS A 46 -2.525 4.312 -5.027 1.00 0.00 C ATOM 642 O LYS A 46 -2.174 5.354 -5.615 1.00 0.00 O ATOM 643 CB LYS A 46 -2.288 1.813 -5.070 1.00 0.00 C ATOM 644 CG LYS A 46 -3.400 0.789 -4.871 1.00 0.00 C ATOM 645 CD LYS A 46 -4.683 1.438 -4.364 1.00 0.00 C ATOM 646 CE LYS A 46 -5.849 1.183 -5.305 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.020 2.285 -6.290 1.00 0.00 N ATOM 648 OXT LYS A 46 -2.727 4.250 -3.797 1.00 0.00 O ATOM 0 H LYS A 46 -1.097 2.724 -7.142 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.797 2.959 -6.069 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.457 1.339 -5.592 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.915 2.127 -4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.598 0.280 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.072 0.029 -4.161 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.922 1.049 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.530 2.512 -4.256 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.689 0.244 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.765 1.069 -4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.990 2.269 -6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.844 3.198 -5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.346 2.160 -7.072 1.00 0.00 H new TER 662 LYS A 46