USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 334 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 7 THR OG1 : rot -88:sc= 0.85 USER MOD Set 1.2: A 46 LYS NZ :NH3+ 175:sc= 0.946 (180deg=-0.111) USER MOD Set 2.1: A 33 LYS NZ :NH3+ 138:sc= 1.18 (180deg=0.328) USER MOD Set 2.2: A 44 TYR OH : rot 180:sc= 0.128 USER MOD Single : A 1 LYS N :NH3+ -157:sc= 1.37 (180deg=0.857) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= 1.57 (180deg=1.35) USER MOD Single : A 2 SER OG : rot -140:sc= 0.829 USER MOD Single : A 6 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.07) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0218 USER MOD Single : A 11 ASN : amide:sc= -0.61 X(o=-0.61,f=-0.73) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0036 USER MOD Single : A 14 ASN : amide:sc= -0.993 X(o=-0.99,f=-1.1) USER MOD Single : A 19 THR OG1 : rot -78:sc= 0.856 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0.565 (180deg=0.549) USER MOD Single : A 30 SER OG : rot 140:sc= 1.89 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0.00535 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.215 0.525 0.143 1.00 0.00 N ATOM 2 CA LYS A 1 2.403 0.638 -0.720 1.00 0.00 C ATOM 3 C LYS A 1 3.102 1.991 -0.564 1.00 0.00 C ATOM 4 O LYS A 1 2.698 2.813 0.259 1.00 0.00 O ATOM 5 CB LYS A 1 2.072 0.327 -2.191 1.00 0.00 C ATOM 6 CG LYS A 1 1.209 1.397 -2.878 1.00 0.00 C ATOM 7 CD LYS A 1 1.124 1.137 -4.391 1.00 0.00 C ATOM 8 CE LYS A 1 0.457 2.298 -5.143 1.00 0.00 C ATOM 9 NZ LYS A 1 1.373 3.438 -5.355 1.00 0.00 N ATOM 0 H1 LYS A 1 1.003 -0.479 0.313 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.399 0.998 1.051 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.402 0.976 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 1 3.111 -0.120 -0.385 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.003 0.215 -2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.553 -0.630 -2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.208 1.396 -2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.633 2.385 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.127 0.978 -4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.562 0.220 -4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.097 1.942 -6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.415 2.636 -4.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.821 4.290 -5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.928 3.603 -4.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.016 3.224 -6.144 1.00 0.00 H new ATOM 25 N SER A 2 4.142 2.218 -1.378 1.00 0.00 N ATOM 26 CA SER A 2 4.823 3.494 -1.490 1.00 0.00 C ATOM 27 C SER A 2 4.026 4.445 -2.381 1.00 0.00 C ATOM 28 O SER A 2 3.361 4.018 -3.324 1.00 0.00 O ATOM 29 CB SER A 2 6.248 3.269 -2.003 1.00 0.00 C ATOM 30 OG SER A 2 6.237 2.473 -3.170 1.00 0.00 O ATOM 0 H SER A 2 4.534 1.498 -1.985 1.00 0.00 H new ATOM 0 HA SER A 2 4.894 3.965 -0.510 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.719 4.229 -2.215 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.846 2.784 -1.231 1.00 0.00 H new ATOM 0 HG SER A 2 6.984 1.839 -3.141 1.00 0.00 H new ATOM 36 N CYS A 3 4.078 5.735 -2.044 1.00 0.00 N ATOM 37 CA CYS A 3 3.141 6.754 -2.473 1.00 0.00 C ATOM 38 C CYS A 3 3.924 7.997 -2.883 1.00 0.00 C ATOM 39 O CYS A 3 4.401 8.730 -2.020 1.00 0.00 O ATOM 40 CB CYS A 3 2.205 7.058 -1.294 1.00 0.00 C ATOM 41 SG CYS A 3 1.024 5.759 -0.841 1.00 0.00 S ATOM 0 H CYS A 3 4.810 6.106 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 3 2.550 6.421 -3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.818 7.281 -0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.644 7.962 -1.529 1.00 0.00 H new ATOM 46 N CYS A 4 4.052 8.226 -4.194 1.00 0.00 N ATOM 47 CA CYS A 4 4.873 9.274 -4.785 1.00 0.00 C ATOM 48 C CYS A 4 3.998 10.240 -5.589 1.00 0.00 C ATOM 49 O CYS A 4 3.029 9.807 -6.213 1.00 0.00 O ATOM 50 CB CYS A 4 5.914 8.641 -5.711 1.00 0.00 C ATOM 51 SG CYS A 4 7.129 7.553 -4.924 1.00 0.00 S ATOM 0 H CYS A 4 3.567 7.663 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 4 5.373 9.826 -3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.389 8.070 -6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.450 9.441 -6.221 1.00 0.00 H new ATOM 56 N PRO A 5 4.339 11.541 -5.598 1.00 0.00 N ATOM 57 CA PRO A 5 3.559 12.583 -6.251 1.00 0.00 C ATOM 58 C PRO A 5 3.523 12.431 -7.772 1.00 0.00 C ATOM 59 O PRO A 5 2.487 12.689 -8.383 1.00 0.00 O ATOM 60 CB PRO A 5 4.205 13.906 -5.832 1.00 0.00 C ATOM 61 CG PRO A 5 5.652 13.524 -5.531 1.00 0.00 C ATOM 62 CD PRO A 5 5.507 12.119 -4.950 1.00 0.00 C ATOM 0 HA PRO A 5 2.514 12.528 -5.946 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.144 14.650 -6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.713 14.332 -4.958 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.269 13.530 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.114 14.211 -4.822 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.398 11.522 -5.144 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.377 12.155 -3.868 1.00 0.00 H new ATOM 70 N ASN A 6 4.650 12.047 -8.385 1.00 0.00 N ATOM 71 CA ASN A 6 4.811 12.045 -9.834 1.00 0.00 C ATOM 72 C ASN A 6 5.640 10.853 -10.285 1.00 0.00 C ATOM 73 O ASN A 6 6.291 10.185 -9.483 1.00 0.00 O ATOM 74 CB ASN A 6 5.478 13.345 -10.303 1.00 0.00 C ATOM 75 CG ASN A 6 4.567 14.550 -10.103 1.00 0.00 C ATOM 76 OD1 ASN A 6 3.642 14.769 -10.881 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.828 15.333 -9.058 1.00 0.00 N ATOM 0 H ASN A 6 5.477 11.728 -7.881 1.00 0.00 H new ATOM 0 HA ASN A 6 3.819 11.971 -10.281 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.407 13.496 -9.753 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.742 13.259 -11.357 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.249 16.153 -8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.607 15.113 -8.438 1.00 0.00 H new ATOM 84 N THR A 7 5.612 10.617 -11.600 1.00 0.00 N ATOM 85 CA THR A 7 6.403 9.592 -12.258 1.00 0.00 C ATOM 86 C THR A 7 7.889 9.878 -12.043 1.00 0.00 C ATOM 87 O THR A 7 8.645 8.970 -11.720 1.00 0.00 O ATOM 88 CB THR A 7 6.047 9.534 -13.751 1.00 0.00 C ATOM 89 OG1 THR A 7 4.648 9.400 -13.902 1.00 0.00 O ATOM 90 CG2 THR A 7 6.730 8.348 -14.440 1.00 0.00 C ATOM 0 H THR A 7 5.025 11.148 -12.243 1.00 0.00 H new ATOM 0 HA THR A 7 6.180 8.616 -11.826 1.00 0.00 H new ATOM 0 HB THR A 7 6.394 10.458 -14.213 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.407 8.450 -13.892 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.458 8.335 -15.495 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.811 8.446 -14.345 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.407 7.419 -13.970 1.00 0.00 H new ATOM 98 N THR A 8 8.305 11.141 -12.187 1.00 0.00 N ATOM 99 CA THR A 8 9.687 11.554 -11.981 1.00 0.00 C ATOM 100 C THR A 8 10.149 11.274 -10.545 1.00 0.00 C ATOM 101 O THR A 8 11.296 10.895 -10.319 1.00 0.00 O ATOM 102 CB THR A 8 9.848 13.032 -12.360 1.00 0.00 C ATOM 103 OG1 THR A 8 9.062 13.329 -13.497 1.00 0.00 O ATOM 104 CG2 THR A 8 11.314 13.331 -12.686 1.00 0.00 C ATOM 0 H THR A 8 7.684 11.906 -12.451 1.00 0.00 H new ATOM 0 HA THR A 8 10.332 10.963 -12.632 1.00 0.00 H new ATOM 0 HB THR A 8 9.524 13.643 -11.517 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.169 14.275 -13.731 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.420 14.382 -12.954 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.932 13.115 -11.815 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.635 12.709 -13.522 1.00 0.00 H new ATOM 112 N GLY A 9 9.242 11.437 -9.577 1.00 0.00 N ATOM 113 CA GLY A 9 9.509 11.159 -8.177 1.00 0.00 C ATOM 114 C GLY A 9 9.617 9.662 -7.916 1.00 0.00 C ATOM 115 O GLY A 9 10.521 9.224 -7.216 1.00 0.00 O ATOM 0 H GLY A 9 8.294 11.770 -9.753 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.435 11.649 -7.878 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.713 11.580 -7.563 1.00 0.00 H new ATOM 119 N ARG A 10 8.712 8.873 -8.501 1.00 0.00 N ATOM 120 CA ARG A 10 8.794 7.427 -8.539 1.00 0.00 C ATOM 121 C ARG A 10 10.132 6.991 -9.138 1.00 0.00 C ATOM 122 O ARG A 10 10.769 6.094 -8.599 1.00 0.00 O ATOM 123 CB ARG A 10 7.557 6.923 -9.295 1.00 0.00 C ATOM 124 CG ARG A 10 7.500 5.412 -9.493 1.00 0.00 C ATOM 125 CD ARG A 10 7.702 4.642 -8.191 1.00 0.00 C ATOM 126 NE ARG A 10 6.662 4.900 -7.191 1.00 0.00 N ATOM 127 CZ ARG A 10 6.515 4.148 -6.087 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.324 3.106 -5.855 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.556 4.426 -5.202 1.00 0.00 N ATOM 0 H ARG A 10 7.884 9.240 -8.971 1.00 0.00 H new ATOM 0 HA ARG A 10 8.780 6.981 -7.544 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.665 7.238 -8.754 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.524 7.405 -10.272 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.536 5.142 -9.925 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.265 5.114 -10.210 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.727 3.574 -8.410 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.673 4.904 -7.770 1.00 0.00 H new ATOM 0 HE ARG A 10 6.024 5.682 -7.339 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.062 2.875 -6.520 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.202 2.543 -5.013 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.928 5.214 -5.361 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.451 3.851 -4.366 1.00 0.00 H new ATOM 143 N ASN A 11 10.598 7.654 -10.198 1.00 0.00 N ATOM 144 CA ASN A 11 11.855 7.312 -10.850 1.00 0.00 C ATOM 145 C ASN A 11 13.033 7.567 -9.914 1.00 0.00 C ATOM 146 O ASN A 11 13.902 6.707 -9.792 1.00 0.00 O ATOM 147 CB ASN A 11 12.049 8.105 -12.147 1.00 0.00 C ATOM 148 CG ASN A 11 10.949 7.890 -13.180 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.276 6.861 -13.194 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.758 8.887 -14.045 1.00 0.00 N ATOM 0 H ASN A 11 10.112 8.442 -10.625 1.00 0.00 H new ATOM 0 HA ASN A 11 11.814 6.251 -11.098 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.104 9.167 -11.906 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.006 7.829 -12.589 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.029 8.814 -14.755 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.340 9.723 -13.996 1.00 0.00 H new ATOM 157 N ILE A 12 13.082 8.737 -9.261 1.00 0.00 N ATOM 158 CA ILE A 12 14.212 9.062 -8.400 1.00 0.00 C ATOM 159 C ILE A 12 14.204 8.154 -7.169 1.00 0.00 C ATOM 160 O ILE A 12 15.233 7.593 -6.804 1.00 0.00 O ATOM 161 CB ILE A 12 14.241 10.562 -8.051 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.684 11.094 -8.034 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.537 10.908 -6.735 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.645 10.298 -7.139 1.00 0.00 C ATOM 0 H ILE A 12 12.363 9.458 -9.315 1.00 0.00 H new ATOM 0 HA ILE A 12 15.141 8.870 -8.937 1.00 0.00 H new ATOM 0 HB ILE A 12 13.676 11.056 -8.842 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.071 11.092 -9.053 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.672 12.131 -7.700 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.601 11.982 -6.560 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.490 10.611 -6.794 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.019 10.377 -5.914 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.639 10.742 -7.187 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.287 10.321 -6.110 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.692 9.265 -7.484 1.00 0.00 H new ATOM 176 N TYR A 13 13.027 7.986 -6.556 1.00 0.00 N ATOM 177 CA TYR A 13 12.792 7.074 -5.459 1.00 0.00 C ATOM 178 C TYR A 13 13.326 5.693 -5.815 1.00 0.00 C ATOM 179 O TYR A 13 14.043 5.076 -5.031 1.00 0.00 O ATOM 180 CB TYR A 13 11.284 7.038 -5.195 1.00 0.00 C ATOM 181 CG TYR A 13 10.841 6.092 -4.107 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.171 6.368 -2.771 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.002 5.006 -4.413 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.696 5.541 -1.743 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.523 4.181 -3.384 1.00 0.00 C ATOM 186 CZ TYR A 13 9.910 4.418 -2.054 1.00 0.00 C ATOM 187 OH TYR A 13 9.525 3.555 -1.070 1.00 0.00 O ATOM 0 H TYR A 13 12.191 8.504 -6.828 1.00 0.00 H new ATOM 0 HA TYR A 13 13.310 7.403 -4.558 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.953 8.044 -4.936 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.777 6.764 -6.120 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.792 7.219 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.727 4.807 -5.438 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.934 5.767 -0.714 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.856 3.363 -3.614 1.00 0.00 H new ATOM 0 HH TYR A 13 8.986 2.835 -1.459 1.00 0.00 H new ATOM 197 N ASN A 14 13.000 5.238 -7.025 1.00 0.00 N ATOM 198 CA ASN A 14 13.415 3.949 -7.523 1.00 0.00 C ATOM 199 C ASN A 14 14.919 3.865 -7.760 1.00 0.00 C ATOM 200 O ASN A 14 15.511 2.819 -7.518 1.00 0.00 O ATOM 201 CB ASN A 14 12.647 3.618 -8.808 1.00 0.00 C ATOM 202 CG ASN A 14 11.215 3.148 -8.559 1.00 0.00 C ATOM 203 OD1 ASN A 14 10.911 2.523 -7.546 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.322 3.450 -9.501 1.00 0.00 N ATOM 0 H ASN A 14 12.433 5.769 -7.686 1.00 0.00 H new ATOM 0 HA ASN A 14 13.181 3.212 -6.755 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.625 4.501 -9.446 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.185 2.843 -9.354 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.350 3.161 -9.394 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.611 3.971 -10.329 1.00 0.00 H new ATOM 211 N ALA A 15 15.537 4.946 -8.236 1.00 0.00 N ATOM 212 CA ALA A 15 16.966 4.978 -8.516 1.00 0.00 C ATOM 213 C ALA A 15 17.763 4.946 -7.212 1.00 0.00 C ATOM 214 O ALA A 15 18.777 4.259 -7.114 1.00 0.00 O ATOM 215 CB ALA A 15 17.307 6.216 -9.348 1.00 0.00 C ATOM 0 H ALA A 15 15.057 5.823 -8.437 1.00 0.00 H new ATOM 0 HA ALA A 15 17.239 4.095 -9.094 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.377 6.233 -9.553 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.758 6.185 -10.289 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.029 7.114 -8.795 1.00 0.00 H new ATOM 221 N CYS A 16 17.280 5.663 -6.196 1.00 0.00 N ATOM 222 CA CYS A 16 17.835 5.624 -4.858 1.00 0.00 C ATOM 223 C CYS A 16 17.796 4.184 -4.341 1.00 0.00 C ATOM 224 O CYS A 16 18.827 3.628 -3.967 1.00 0.00 O ATOM 225 CB CYS A 16 17.032 6.579 -3.975 1.00 0.00 C ATOM 226 SG CYS A 16 17.632 6.758 -2.286 1.00 0.00 S ATOM 0 H CYS A 16 16.483 6.292 -6.289 1.00 0.00 H new ATOM 0 HA CYS A 16 18.876 5.946 -4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.024 7.562 -4.446 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.999 6.233 -3.941 1.00 0.00 H new ATOM 231 N ARG A 17 16.608 3.566 -4.362 1.00 0.00 N ATOM 232 CA ARG A 17 16.415 2.191 -3.940 1.00 0.00 C ATOM 233 C ARG A 17 17.346 1.224 -4.677 1.00 0.00 C ATOM 234 O ARG A 17 18.006 0.416 -4.026 1.00 0.00 O ATOM 235 CB ARG A 17 14.943 1.814 -4.139 1.00 0.00 C ATOM 236 CG ARG A 17 14.016 2.659 -3.252 1.00 0.00 C ATOM 237 CD ARG A 17 13.648 1.933 -1.964 1.00 0.00 C ATOM 238 NE ARG A 17 14.814 1.576 -1.157 1.00 0.00 N ATOM 239 CZ ARG A 17 14.846 0.550 -0.297 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.781 -0.244 -0.106 1.00 0.00 N ATOM 241 NH2 ARG A 17 15.961 0.319 0.392 1.00 0.00 N ATOM 0 H ARG A 17 15.751 4.020 -4.677 1.00 0.00 H new ATOM 0 HA ARG A 17 16.672 2.109 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.670 1.951 -5.185 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.803 0.758 -3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.505 3.603 -3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.108 2.903 -3.804 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.984 2.565 -1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.092 1.028 -2.209 1.00 0.00 H new ATOM 0 HE ARG A 17 15.656 2.144 -1.255 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.918 -0.073 -0.623 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.834 -1.018 0.556 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.775 0.919 0.261 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.001 -0.458 1.051 1.00 0.00 H new ATOM 255 N LEU A 18 17.409 1.303 -6.015 1.00 0.00 N ATOM 256 CA LEU A 18 18.170 0.367 -6.832 1.00 0.00 C ATOM 257 C LEU A 18 19.666 0.458 -6.540 1.00 0.00 C ATOM 258 O LEU A 18 20.347 -0.566 -6.522 1.00 0.00 O ATOM 259 CB LEU A 18 17.794 0.493 -8.320 1.00 0.00 C ATOM 260 CG LEU A 18 18.560 1.487 -9.211 1.00 0.00 C ATOM 261 CD1 LEU A 18 19.916 0.953 -9.701 1.00 0.00 C ATOM 262 CD2 LEU A 18 17.712 1.772 -10.459 1.00 0.00 C ATOM 0 H LEU A 18 16.929 2.023 -6.555 1.00 0.00 H new ATOM 0 HA LEU A 18 17.893 -0.650 -6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 18 17.897 -0.495 -8.768 1.00 0.00 H new ATOM 0 HB3 LEU A 18 16.737 0.756 -8.369 1.00 0.00 H new ATOM 0 HG LEU A 18 18.744 2.374 -8.604 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.400 1.706 -10.323 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.550 0.729 -8.843 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.760 0.046 -10.284 1.00 0.00 H new ATOM 0 HD21 LEU A 18 18.239 2.475 -11.104 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.539 0.842 -11.001 1.00 0.00 H new ATOM 0 HD23 LEU A 18 16.756 2.201 -10.159 1.00 0.00 H new ATOM 274 N THR A 19 20.161 1.666 -6.238 1.00 0.00 N ATOM 275 CA THR A 19 21.527 1.879 -5.764 1.00 0.00 C ATOM 276 C THR A 19 21.678 1.560 -4.263 1.00 0.00 C ATOM 277 O THR A 19 22.569 2.093 -3.604 1.00 0.00 O ATOM 278 CB THR A 19 21.999 3.301 -6.115 1.00 0.00 C ATOM 279 OG1 THR A 19 21.160 4.275 -5.531 1.00 0.00 O ATOM 280 CG2 THR A 19 22.055 3.515 -7.632 1.00 0.00 C ATOM 0 H THR A 19 19.618 2.526 -6.318 1.00 0.00 H new ATOM 0 HA THR A 19 22.179 1.176 -6.282 1.00 0.00 H new ATOM 0 HB THR A 19 23.005 3.411 -5.710 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.338 4.357 -6.058 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.392 4.530 -7.844 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.750 2.802 -8.075 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.063 3.366 -8.057 1.00 0.00 H new ATOM 288 N GLY A 20 20.843 0.659 -3.726 1.00 0.00 N ATOM 289 CA GLY A 20 20.998 0.059 -2.410 1.00 0.00 C ATOM 290 C GLY A 20 20.879 1.045 -1.248 1.00 0.00 C ATOM 291 O GLY A 20 21.390 0.759 -0.167 1.00 0.00 O ATOM 0 H GLY A 20 20.016 0.322 -4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.245 -0.720 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.972 -0.428 -2.359 1.00 0.00 H new ATOM 295 N ALA A 21 20.203 2.184 -1.449 1.00 0.00 N ATOM 296 CA ALA A 21 20.017 3.185 -0.403 1.00 0.00 C ATOM 297 C ALA A 21 18.687 2.933 0.324 1.00 0.00 C ATOM 298 O ALA A 21 17.739 2.450 -0.297 1.00 0.00 O ATOM 299 CB ALA A 21 20.085 4.581 -1.018 1.00 0.00 C ATOM 0 H ALA A 21 19.773 2.432 -2.340 1.00 0.00 H new ATOM 0 HA ALA A 21 20.813 3.111 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.946 5.329 -0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 21 21.057 4.724 -1.489 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.300 4.687 -1.767 1.00 0.00 H new ATOM 305 N PRO A 22 18.605 3.212 1.638 1.00 0.00 N ATOM 306 CA PRO A 22 17.485 2.808 2.479 1.00 0.00 C ATOM 307 C PRO A 22 16.202 3.582 2.162 1.00 0.00 C ATOM 308 O PRO A 22 16.239 4.742 1.753 1.00 0.00 O ATOM 309 CB PRO A 22 17.950 3.023 3.922 1.00 0.00 C ATOM 310 CG PRO A 22 18.996 4.126 3.793 1.00 0.00 C ATOM 311 CD PRO A 22 19.650 3.816 2.449 1.00 0.00 C ATOM 0 HA PRO A 22 17.220 1.766 2.300 1.00 0.00 H new ATOM 0 HB2 PRO A 22 17.126 3.324 4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.375 2.114 4.348 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.542 5.117 3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 22 19.717 4.097 4.610 1.00 0.00 H new ATOM 0 HD2 PRO A 22 20.035 4.722 1.982 1.00 0.00 H new ATOM 0 HD3 PRO A 22 20.494 3.137 2.571 1.00 0.00 H new ATOM 319 N ARG A 23 15.062 2.906 2.353 1.00 0.00 N ATOM 320 CA ARG A 23 13.735 3.351 1.975 1.00 0.00 C ATOM 321 C ARG A 23 13.351 4.748 2.482 1.00 0.00 C ATOM 322 O ARG A 23 12.927 5.550 1.654 1.00 0.00 O ATOM 323 CB ARG A 23 12.746 2.264 2.397 1.00 0.00 C ATOM 324 CG ARG A 23 11.380 2.406 1.728 1.00 0.00 C ATOM 325 CD ARG A 23 10.578 1.166 2.114 1.00 0.00 C ATOM 326 NE ARG A 23 9.215 1.206 1.568 1.00 0.00 N ATOM 327 CZ ARG A 23 8.257 0.304 1.840 1.00 0.00 C ATOM 328 NH1 ARG A 23 8.481 -0.690 2.711 1.00 0.00 N ATOM 329 NH2 ARG A 23 7.066 0.394 1.233 1.00 0.00 N ATOM 0 H ARG A 23 15.051 1.989 2.799 1.00 0.00 H new ATOM 0 HA ARG A 23 13.712 3.485 0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.163 1.287 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.619 2.296 3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.877 3.313 2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.484 2.479 0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.089 0.275 1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.532 1.086 3.200 1.00 0.00 H new ATOM 0 HE ARG A 23 8.979 1.973 0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.386 -0.767 3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.746 -1.369 2.910 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.889 1.146 0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.337 -0.289 1.437 1.00 0.00 H new ATOM 343 N PRO A 24 13.458 5.084 3.784 1.00 0.00 N ATOM 344 CA PRO A 24 13.053 6.395 4.281 1.00 0.00 C ATOM 345 C PRO A 24 13.886 7.526 3.670 1.00 0.00 C ATOM 346 O PRO A 24 13.333 8.557 3.295 1.00 0.00 O ATOM 347 CB PRO A 24 13.194 6.338 5.805 1.00 0.00 C ATOM 348 CG PRO A 24 14.227 5.236 6.026 1.00 0.00 C ATOM 349 CD PRO A 24 13.911 4.259 4.896 1.00 0.00 C ATOM 0 HA PRO A 24 12.025 6.617 3.993 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.530 7.291 6.213 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.246 6.102 6.287 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.247 5.616 5.961 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.122 4.771 7.006 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.792 3.679 4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.142 3.548 5.196 1.00 0.00 H new ATOM 357 N THR A 25 15.205 7.338 3.550 1.00 0.00 N ATOM 358 CA THR A 25 16.087 8.332 2.953 1.00 0.00 C ATOM 359 C THR A 25 15.669 8.620 1.511 1.00 0.00 C ATOM 360 O THR A 25 15.572 9.779 1.114 1.00 0.00 O ATOM 361 CB THR A 25 17.542 7.850 3.041 1.00 0.00 C ATOM 362 OG1 THR A 25 17.843 7.530 4.384 1.00 0.00 O ATOM 363 CG2 THR A 25 18.526 8.918 2.553 1.00 0.00 C ATOM 0 H THR A 25 15.684 6.494 3.864 1.00 0.00 H new ATOM 0 HA THR A 25 16.007 9.269 3.505 1.00 0.00 H new ATOM 0 HB THR A 25 17.645 6.975 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.771 7.220 4.446 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.544 8.538 2.632 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.310 9.164 1.513 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.425 9.813 3.166 1.00 0.00 H new ATOM 371 N CYS A 26 15.389 7.562 0.743 1.00 0.00 N ATOM 372 CA CYS A 26 14.923 7.675 -0.627 1.00 0.00 C ATOM 373 C CYS A 26 13.555 8.343 -0.680 1.00 0.00 C ATOM 374 O CYS A 26 13.311 9.170 -1.555 1.00 0.00 O ATOM 375 CB CYS A 26 14.880 6.293 -1.282 1.00 0.00 C ATOM 376 SG CYS A 26 16.462 5.421 -1.313 1.00 0.00 S ATOM 0 H CYS A 26 15.483 6.599 1.065 1.00 0.00 H new ATOM 0 HA CYS A 26 15.621 8.301 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.152 5.678 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.521 6.402 -2.305 1.00 0.00 H new ATOM 381 N ALA A 27 12.673 7.995 0.264 1.00 0.00 N ATOM 382 CA ALA A 27 11.339 8.557 0.353 1.00 0.00 C ATOM 383 C ALA A 27 11.401 10.075 0.491 1.00 0.00 C ATOM 384 O ALA A 27 10.563 10.756 -0.081 1.00 0.00 O ATOM 385 CB ALA A 27 10.549 7.922 1.502 1.00 0.00 C ATOM 0 H ALA A 27 12.876 7.308 0.990 1.00 0.00 H new ATOM 0 HA ALA A 27 10.811 8.328 -0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.553 8.362 1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.464 6.848 1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.067 8.103 2.444 1.00 0.00 H new ATOM 391 N LYS A 28 12.382 10.614 1.225 1.00 0.00 N ATOM 392 CA LYS A 28 12.498 12.055 1.435 1.00 0.00 C ATOM 393 C LYS A 28 13.363 12.741 0.380 1.00 0.00 C ATOM 394 O LYS A 28 13.121 13.908 0.075 1.00 0.00 O ATOM 395 CB LYS A 28 12.949 12.351 2.863 1.00 0.00 C ATOM 396 CG LYS A 28 12.014 11.724 3.909 1.00 0.00 C ATOM 397 CD LYS A 28 10.565 12.243 3.946 1.00 0.00 C ATOM 398 CE LYS A 28 9.617 11.535 2.962 1.00 0.00 C ATOM 399 NZ LYS A 28 8.213 11.608 3.398 1.00 0.00 N ATOM 0 H LYS A 28 13.109 10.066 1.685 1.00 0.00 H new ATOM 0 HA LYS A 28 11.507 12.490 1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.960 11.972 3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.988 13.430 3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.985 10.648 3.737 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.455 11.877 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.175 12.126 4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.567 13.311 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.714 11.988 1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.912 10.490 2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.600 11.194 2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.097 11.080 4.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.948 12.602 3.549 1.00 0.00 H new ATOM 413 N LEU A 29 14.317 12.023 -0.222 1.00 0.00 N ATOM 414 CA LEU A 29 15.006 12.496 -1.415 1.00 0.00 C ATOM 415 C LEU A 29 13.984 12.759 -2.527 1.00 0.00 C ATOM 416 O LEU A 29 14.068 13.770 -3.222 1.00 0.00 O ATOM 417 CB LEU A 29 16.058 11.462 -1.842 1.00 0.00 C ATOM 418 CG LEU A 29 16.845 11.847 -3.107 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.632 13.151 -2.927 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.817 10.714 -3.448 1.00 0.00 C ATOM 0 H LEU A 29 14.627 11.108 0.104 1.00 0.00 H new ATOM 0 HA LEU A 29 15.522 13.433 -1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.760 11.315 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.563 10.506 -2.013 1.00 0.00 H new ATOM 0 HG LEU A 29 16.129 12.004 -3.914 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.171 13.381 -3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.942 13.963 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.343 13.037 -2.109 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.381 10.975 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.506 10.563 -2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.257 9.796 -3.627 1.00 0.00 H new ATOM 432 N SER A 30 13.010 11.853 -2.675 1.00 0.00 N ATOM 433 CA SER A 30 11.955 11.932 -3.668 1.00 0.00 C ATOM 434 C SER A 30 10.785 12.808 -3.215 1.00 0.00 C ATOM 435 O SER A 30 10.144 13.441 -4.051 1.00 0.00 O ATOM 436 CB SER A 30 11.468 10.514 -3.962 1.00 0.00 C ATOM 437 OG SER A 30 10.912 9.933 -2.802 1.00 0.00 O ATOM 0 H SER A 30 12.941 11.024 -2.085 1.00 0.00 H new ATOM 0 HA SER A 30 12.361 12.399 -4.565 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.723 10.536 -4.758 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.298 9.905 -4.319 1.00 0.00 H new ATOM 0 HG SER A 30 10.112 9.422 -3.044 1.00 0.00 H new ATOM 443 N GLY A 31 10.467 12.800 -1.913 1.00 0.00 N ATOM 444 CA GLY A 31 9.226 13.354 -1.397 1.00 0.00 C ATOM 445 C GLY A 31 8.062 12.358 -1.490 1.00 0.00 C ATOM 446 O GLY A 31 6.909 12.767 -1.362 1.00 0.00 O ATOM 0 H GLY A 31 11.072 12.406 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.367 13.649 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.974 14.257 -1.953 1.00 0.00 H new ATOM 450 N CYS A 32 8.344 11.057 -1.664 1.00 0.00 N ATOM 451 CA CYS A 32 7.353 10.003 -1.491 1.00 0.00 C ATOM 452 C CYS A 32 7.053 9.800 0.001 1.00 0.00 C ATOM 453 O CYS A 32 7.722 10.357 0.870 1.00 0.00 O ATOM 454 CB CYS A 32 7.824 8.700 -2.145 1.00 0.00 C ATOM 455 SG CYS A 32 8.323 8.831 -3.885 1.00 0.00 S ATOM 0 H CYS A 32 9.268 10.715 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 32 6.431 10.305 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.666 8.311 -1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.021 7.966 -2.070 1.00 0.00 H new ATOM 460 N LYS A 33 6.040 8.983 0.294 1.00 0.00 N ATOM 461 CA LYS A 33 5.666 8.548 1.634 1.00 0.00 C ATOM 462 C LYS A 33 5.058 7.152 1.536 1.00 0.00 C ATOM 463 O LYS A 33 4.941 6.626 0.435 1.00 0.00 O ATOM 464 CB LYS A 33 4.749 9.574 2.306 1.00 0.00 C ATOM 465 CG LYS A 33 3.449 9.795 1.525 1.00 0.00 C ATOM 466 CD LYS A 33 2.716 11.047 2.022 1.00 0.00 C ATOM 467 CE LYS A 33 3.365 12.326 1.475 1.00 0.00 C ATOM 468 NZ LYS A 33 2.732 13.534 2.035 1.00 0.00 N ATOM 0 H LYS A 33 5.435 8.592 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 33 6.543 8.485 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.511 9.238 3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.278 10.522 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.671 9.897 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.803 8.924 1.633 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.671 11.006 1.714 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.726 11.069 3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.428 12.327 1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.283 12.341 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.466 14.231 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.083 13.943 1.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.200 13.282 2.892 1.00 0.00 H new ATOM 482 N ILE A 34 4.777 6.508 2.674 1.00 0.00 N ATOM 483 CA ILE A 34 4.525 5.074 2.726 1.00 0.00 C ATOM 484 C ILE A 34 3.280 4.790 3.564 1.00 0.00 C ATOM 485 O ILE A 34 3.189 5.258 4.697 1.00 0.00 O ATOM 486 CB ILE A 34 5.764 4.384 3.316 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.068 4.831 2.627 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.610 2.856 3.301 1.00 0.00 C ATOM 489 CD1 ILE A 34 7.293 4.300 1.213 1.00 0.00 C ATOM 0 H ILE A 34 4.719 6.971 3.581 1.00 0.00 H new ATOM 0 HA ILE A 34 4.341 4.684 1.725 1.00 0.00 H new ATOM 0 HB ILE A 34 5.839 4.700 4.356 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.082 5.920 2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.909 4.522 3.248 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.503 2.396 3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.740 2.572 3.893 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.478 2.514 2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.240 4.679 0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.320 3.211 1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.480 4.631 0.566 1.00 0.00 H new ATOM 501 N ILE A 35 2.337 4.014 3.014 1.00 0.00 N ATOM 502 CA ILE A 35 1.174 3.508 3.727 1.00 0.00 C ATOM 503 C ILE A 35 1.128 1.981 3.657 1.00 0.00 C ATOM 504 O ILE A 35 1.841 1.360 2.868 1.00 0.00 O ATOM 505 CB ILE A 35 -0.104 4.140 3.167 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.355 3.666 1.732 1.00 0.00 C ATOM 507 CG2 ILE A 35 -0.038 5.671 3.273 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.670 4.205 1.188 1.00 0.00 C ATOM 0 H ILE A 35 2.369 3.718 2.038 1.00 0.00 H new ATOM 0 HA ILE A 35 1.250 3.786 4.778 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.954 3.813 3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.465 3.991 1.092 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.368 2.576 1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.954 6.103 2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.070 5.959 4.319 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.817 6.039 2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.815 3.849 0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.492 3.858 1.814 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.646 5.295 1.192 1.00 0.00 H new ATOM 520 N SER A 36 0.223 1.389 4.442 1.00 0.00 N ATOM 521 CA SER A 36 -0.170 -0.001 4.336 1.00 0.00 C ATOM 522 C SER A 36 -1.089 -0.216 3.130 1.00 0.00 C ATOM 523 O SER A 36 -0.998 -1.240 2.456 1.00 0.00 O ATOM 524 CB SER A 36 -0.888 -0.383 5.630 1.00 0.00 C ATOM 525 OG SER A 36 0.000 -0.312 6.726 1.00 0.00 O ATOM 0 H SER A 36 -0.265 1.886 5.187 1.00 0.00 H new ATOM 0 HA SER A 36 0.710 -0.628 4.190 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.733 0.285 5.795 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.291 -1.392 5.545 1.00 0.00 H new ATOM 0 HG SER A 36 -0.474 -0.558 7.548 1.00 0.00 H new ATOM 531 N GLY A 37 -1.978 0.753 2.884 1.00 0.00 N ATOM 532 CA GLY A 37 -3.039 0.687 1.887 1.00 0.00 C ATOM 533 C GLY A 37 -2.528 0.321 0.496 1.00 0.00 C ATOM 534 O GLY A 37 -1.539 0.877 0.020 1.00 0.00 O ATOM 0 H GLY A 37 -1.973 1.635 3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.780 -0.048 2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.546 1.651 1.840 1.00 0.00 H new ATOM 538 N SER A 38 -3.225 -0.623 -0.143 1.00 0.00 N ATOM 539 CA SER A 38 -2.908 -1.169 -1.449 1.00 0.00 C ATOM 540 C SER A 38 -2.771 -0.065 -2.496 1.00 0.00 C ATOM 541 O SER A 38 -1.822 -0.078 -3.277 1.00 0.00 O ATOM 542 CB SER A 38 -4.009 -2.161 -1.830 1.00 0.00 C ATOM 543 OG SER A 38 -4.179 -3.118 -0.805 1.00 0.00 O ATOM 0 H SER A 38 -4.063 -1.041 0.262 1.00 0.00 H new ATOM 0 HA SER A 38 -1.946 -1.680 -1.410 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.945 -1.629 -2.000 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.752 -2.660 -2.764 1.00 0.00 H new ATOM 0 HG SER A 38 -4.887 -3.747 -1.058 1.00 0.00 H new ATOM 549 N THR A 39 -3.708 0.892 -2.487 1.00 0.00 N ATOM 550 CA THR A 39 -3.652 2.100 -3.298 1.00 0.00 C ATOM 551 C THR A 39 -3.421 3.322 -2.415 1.00 0.00 C ATOM 552 O THR A 39 -3.800 3.346 -1.246 1.00 0.00 O ATOM 553 CB THR A 39 -4.911 2.244 -4.159 1.00 0.00 C ATOM 554 OG1 THR A 39 -4.797 3.382 -4.989 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.205 2.335 -3.342 1.00 0.00 C ATOM 0 H THR A 39 -4.541 0.840 -1.901 1.00 0.00 H new ATOM 0 HA THR A 39 -2.807 2.022 -3.982 1.00 0.00 H new ATOM 0 HB THR A 39 -4.980 1.336 -4.757 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.604 3.468 -5.538 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.055 2.435 -4.017 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.322 1.432 -2.743 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.160 3.203 -2.684 1.00 0.00 H new ATOM 563 N CYS A 40 -2.789 4.327 -3.020 1.00 0.00 N ATOM 564 CA CYS A 40 -2.430 5.607 -2.436 1.00 0.00 C ATOM 565 C CYS A 40 -3.509 6.644 -2.763 1.00 0.00 C ATOM 566 O CYS A 40 -4.306 6.421 -3.674 1.00 0.00 O ATOM 567 CB CYS A 40 -1.094 6.013 -3.059 1.00 0.00 C ATOM 568 SG CYS A 40 0.314 4.984 -2.588 1.00 0.00 S ATOM 0 H CYS A 40 -2.498 4.258 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.347 5.542 -1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.195 5.990 -4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.880 7.045 -2.781 1.00 0.00 H new ATOM 573 N PRO A 41 -3.542 7.789 -2.059 1.00 0.00 N ATOM 574 CA PRO A 41 -4.453 8.876 -2.383 1.00 0.00 C ATOM 575 C PRO A 41 -4.137 9.492 -3.747 1.00 0.00 C ATOM 576 O PRO A 41 -3.068 9.277 -4.321 1.00 0.00 O ATOM 577 CB PRO A 41 -4.280 9.910 -1.269 1.00 0.00 C ATOM 578 CG PRO A 41 -2.841 9.672 -0.825 1.00 0.00 C ATOM 579 CD PRO A 41 -2.716 8.155 -0.918 1.00 0.00 C ATOM 0 HA PRO A 41 -5.480 8.516 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.431 10.927 -1.631 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.988 9.753 -0.455 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.127 10.179 -1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.664 10.033 0.188 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.680 7.851 -1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.064 7.672 -0.005 1.00 0.00 H new ATOM 587 N SER A 42 -5.099 10.272 -4.247 1.00 0.00 N ATOM 588 CA SER A 42 -5.082 10.880 -5.570 1.00 0.00 C ATOM 589 C SER A 42 -3.909 11.841 -5.776 1.00 0.00 C ATOM 590 O SER A 42 -3.552 12.110 -6.922 1.00 0.00 O ATOM 591 CB SER A 42 -6.409 11.611 -5.800 1.00 0.00 C ATOM 592 OG SER A 42 -7.493 10.731 -5.585 1.00 0.00 O ATOM 0 H SER A 42 -5.940 10.503 -3.718 1.00 0.00 H new ATOM 0 HA SER A 42 -4.952 10.079 -6.297 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.484 12.464 -5.126 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.445 12.003 -6.816 1.00 0.00 H new ATOM 0 HG SER A 42 -8.336 11.208 -5.733 1.00 0.00 H new ATOM 598 N ASP A 43 -3.326 12.368 -4.691 1.00 0.00 N ATOM 599 CA ASP A 43 -2.219 13.309 -4.736 1.00 0.00 C ATOM 600 C ASP A 43 -0.849 12.619 -4.733 1.00 0.00 C ATOM 601 O ASP A 43 0.117 13.239 -5.177 1.00 0.00 O ATOM 602 CB ASP A 43 -2.363 14.350 -3.617 1.00 0.00 C ATOM 603 CG ASP A 43 -2.266 13.795 -2.199 1.00 0.00 C ATOM 604 OD1 ASP A 43 -2.479 12.575 -2.032 1.00 0.00 O ATOM 605 OD2 ASP A 43 -1.997 14.615 -1.296 1.00 0.00 O ATOM 0 H ASP A 43 -3.623 12.142 -3.742 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.266 13.834 -5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.592 15.109 -3.747 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.325 14.851 -3.729 1.00 0.00 H new ATOM 610 N TYR A 44 -0.750 11.356 -4.282 1.00 0.00 N ATOM 611 CA TYR A 44 0.486 10.577 -4.331 1.00 0.00 C ATOM 612 C TYR A 44 0.263 9.192 -4.956 1.00 0.00 C ATOM 613 O TYR A 44 0.624 8.186 -4.349 1.00 0.00 O ATOM 614 CB TYR A 44 1.053 10.431 -2.915 1.00 0.00 C ATOM 615 CG TYR A 44 1.098 11.699 -2.088 1.00 0.00 C ATOM 616 CD1 TYR A 44 1.819 12.815 -2.547 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.382 11.776 -0.880 1.00 0.00 C ATOM 618 CE1 TYR A 44 1.772 14.024 -1.833 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.348 12.978 -0.158 1.00 0.00 C ATOM 620 CZ TYR A 44 1.038 14.105 -0.637 1.00 0.00 C ATOM 621 OH TYR A 44 1.019 15.266 0.080 1.00 0.00 O ATOM 0 H TYR A 44 -1.535 10.850 -3.872 1.00 0.00 H new ATOM 0 HA TYR A 44 1.198 11.109 -4.962 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.457 9.692 -2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.065 10.032 -2.989 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.409 12.743 -3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.142 10.908 -0.508 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.300 14.891 -2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.208 13.038 0.766 1.00 0.00 H new ATOM 0 HH TYR A 44 0.463 15.148 0.878 1.00 0.00 H new ATOM 631 N PRO A 45 -0.316 9.101 -6.162 1.00 0.00 N ATOM 632 CA PRO A 45 -0.826 7.849 -6.700 1.00 0.00 C ATOM 633 C PRO A 45 0.277 6.843 -7.045 1.00 0.00 C ATOM 634 O PRO A 45 0.042 5.637 -6.965 1.00 0.00 O ATOM 635 CB PRO A 45 -1.637 8.244 -7.938 1.00 0.00 C ATOM 636 CG PRO A 45 -0.971 9.540 -8.399 1.00 0.00 C ATOM 637 CD PRO A 45 -0.576 10.197 -7.079 1.00 0.00 C ATOM 0 HA PRO A 45 -1.432 7.332 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.595 7.474 -8.709 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.689 8.396 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.105 9.348 -9.032 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.654 10.165 -8.975 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.307 10.824 -7.202 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.374 10.840 -6.706 1.00 0.00 H new ATOM 645 N LYS A 46 1.460 7.320 -7.455 1.00 0.00 N ATOM 646 CA LYS A 46 2.466 6.471 -8.079 1.00 0.00 C ATOM 647 C LYS A 46 3.146 5.603 -7.022 1.00 0.00 C ATOM 648 O LYS A 46 3.271 4.383 -7.264 1.00 0.00 O ATOM 649 CB LYS A 46 3.485 7.323 -8.851 1.00 0.00 C ATOM 650 CG LYS A 46 2.873 8.302 -9.863 1.00 0.00 C ATOM 651 CD LYS A 46 2.183 7.607 -11.045 1.00 0.00 C ATOM 652 CE LYS A 46 1.421 8.606 -11.926 1.00 0.00 C ATOM 653 NZ LYS A 46 2.271 9.718 -12.386 1.00 0.00 N ATOM 654 OXT LYS A 46 3.525 6.165 -5.972 1.00 0.00 O ATOM 0 H LYS A 46 1.738 8.297 -7.362 1.00 0.00 H new ATOM 0 HA LYS A 46 1.980 5.810 -8.797 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.081 7.889 -8.135 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.168 6.657 -9.379 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.149 8.936 -9.351 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.657 8.957 -10.244 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.928 7.087 -11.646 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.492 6.852 -10.670 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.012 8.084 -12.791 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.576 9.007 -11.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.733 10.317 -13.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.572 10.286 -11.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.109 9.337 -12.870 1.00 0.00 H new