USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 7 SER OG : rot 29:sc= 0.147 USER MOD Single : A 9 GLN : amide:sc= -3.64! C(o=-3.6!,f=-4.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.9! C(o=-3.9!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -0.315 K(o=-0.31,f=-2.4!) USER MOD Single : A 19 SER OG : rot -137:sc= -1.19 USER MOD Single : A 20 GLN : amide:sc= -1.8! C(o=-1.8!,f=-4.2!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 81:sc= -0.679! USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= -0.016 (180deg=-0.238) USER MOD Single : A 27 ASN : amide:sc= -5.9! C(o=-5.9!,f=-8.2!) USER MOD Single : A 29 ASN : amide:sc= -0.113 K(o=-0.11,f=-0.67) USER MOD Single : A 31 ASN : amide:sc= -0.4 K(o=-0.4,f=-3!) USER MOD Single : A 32 THR OG1 : rot 15:sc= 1.27 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.578 -1.628 -4.335 1.00 1.00 N ATOM 43 CA CYS A 4 9.282 -1.010 -3.221 1.00 1.00 C ATOM 44 C CYS A 4 8.791 0.416 -3.011 1.00 1.00 C ATOM 45 O CYS A 4 8.223 1.028 -3.915 1.00 1.00 O ATOM 46 CB CYS A 4 10.782 -1.009 -3.496 1.00 1.00 C ATOM 47 SG CYS A 4 11.207 -0.099 -4.990 1.00 1.00 S ATOM 0 HA CYS A 4 9.083 -1.584 -2.316 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.304 -0.570 -2.646 1.00 1.00 H new ATOM 0 HB3 CYS A 4 11.132 -2.037 -3.588 1.00 1.00 H new ATOM 52 N ILE A 5 9.018 0.939 -1.812 1.00 1.00 N ATOM 53 CA ILE A 5 8.602 2.297 -1.475 1.00 1.00 C ATOM 54 C ILE A 5 9.595 3.300 -2.041 1.00 1.00 C ATOM 55 O ILE A 5 10.756 3.322 -1.651 1.00 1.00 O ATOM 56 CB ILE A 5 8.521 2.445 0.036 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.654 1.337 0.624 1.00 1.00 C ATOM 58 CG2 ILE A 5 7.969 3.815 0.416 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.450 1.534 2.120 1.00 1.00 C ATOM 0 H ILE A 5 9.489 0.443 -1.055 1.00 1.00 H new ATOM 0 HA ILE A 5 7.621 2.489 -1.908 1.00 1.00 H new ATOM 0 HB ILE A 5 9.527 2.360 0.448 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.687 1.322 0.121 1.00 1.00 H new ATOM 0 HG13 ILE A 5 8.122 0.370 0.442 1.00 1.00 H new ATOM 0 HG21 ILE A 5 7.920 3.899 1.502 1.00 1.00 H new ATOM 0 HG22 ILE A 5 8.623 4.593 0.021 1.00 1.00 H new ATOM 0 HG23 ILE A 5 6.970 3.934 -0.003 1.00 1.00 H new ATOM 0 HD11 ILE A 5 6.828 0.729 2.512 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.417 1.523 2.624 1.00 1.00 H new ATOM 0 HD13 ILE A 5 6.959 2.491 2.297 1.00 1.00 H new ATOM 71 N PRO A 6 9.147 4.149 -2.969 1.00 1.00 N ATOM 72 CA PRO A 6 10.006 5.158 -3.593 1.00 1.00 C ATOM 73 C PRO A 6 10.260 6.350 -2.683 1.00 1.00 C ATOM 74 O PRO A 6 9.507 6.599 -1.745 1.00 1.00 O ATOM 75 CB PRO A 6 9.242 5.571 -4.841 1.00 1.00 C ATOM 76 CG PRO A 6 7.806 5.263 -4.558 1.00 1.00 C ATOM 77 CD PRO A 6 7.771 4.202 -3.478 1.00 1.00 C ATOM 0 HA PRO A 6 10.998 4.764 -3.812 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.381 6.631 -5.052 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.595 5.024 -5.715 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.279 6.160 -4.232 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.305 4.909 -5.459 1.00 1.00 H new ATOM 0 HD2 PRO A 6 7.066 4.462 -2.689 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.459 3.238 -3.879 1.00 1.00 H new ATOM 85 N SER A 7 11.335 7.075 -2.968 1.00 1.00 N ATOM 86 CA SER A 7 11.715 8.245 -2.181 1.00 1.00 C ATOM 87 C SER A 7 10.537 9.200 -2.018 1.00 1.00 C ATOM 88 O SER A 7 9.881 9.564 -2.994 1.00 1.00 O ATOM 89 CB SER A 7 12.874 8.968 -2.859 1.00 1.00 C ATOM 90 OG SER A 7 12.500 9.385 -4.164 1.00 1.00 O ATOM 0 H SER A 7 11.964 6.872 -3.745 1.00 1.00 H new ATOM 0 HA SER A 7 12.023 7.907 -1.191 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.170 9.832 -2.265 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.740 8.308 -2.915 1.00 1.00 H new ATOM 0 HG SER A 7 11.535 9.554 -4.190 1.00 1.00 H new ATOM 96 N GLY A 8 10.283 9.610 -0.779 1.00 1.00 N ATOM 97 CA GLY A 8 9.194 10.536 -0.480 1.00 1.00 C ATOM 98 C GLY A 8 7.998 9.813 0.129 1.00 1.00 C ATOM 99 O GLY A 8 7.160 10.428 0.787 1.00 1.00 O ATOM 0 H GLY A 8 10.818 9.315 0.037 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.546 11.303 0.209 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.886 11.045 -1.394 1.00 1.00 H new ATOM 103 N GLN A 9 7.924 8.507 -0.094 1.00 1.00 N ATOM 104 CA GLN A 9 6.828 7.700 0.433 1.00 1.00 C ATOM 105 C GLN A 9 7.185 7.162 1.813 1.00 1.00 C ATOM 106 O GLN A 9 8.357 7.027 2.151 1.00 1.00 O ATOM 107 CB GLN A 9 6.530 6.544 -0.519 1.00 1.00 C ATOM 108 CG GLN A 9 5.263 6.806 -1.327 1.00 1.00 C ATOM 109 CD GLN A 9 5.597 6.919 -2.810 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.134 6.119 -3.622 1.00 1.00 O ATOM 111 NE2 GLN A 9 6.403 7.914 -3.161 1.00 1.00 N ATOM 0 H GLN A 9 8.610 7.982 -0.637 1.00 1.00 H new ATOM 0 HA GLN A 9 5.940 8.326 0.522 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.372 6.400 -1.196 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.417 5.621 0.050 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.549 5.998 -1.168 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.787 7.724 -0.983 1.00 1.00 H new ATOM 0 HE21 GLN A 9 6.763 8.553 -2.452 1.00 1.00 H new ATOM 0 HE22 GLN A 9 6.662 8.039 -4.139 1.00 1.00 H new ATOM 120 N PRO A 10 6.169 6.854 2.632 1.00 1.00 N ATOM 121 CA PRO A 10 6.375 6.335 3.993 1.00 1.00 C ATOM 122 C PRO A 10 6.791 4.866 4.005 1.00 1.00 C ATOM 123 O PRO A 10 6.078 4.002 3.495 1.00 1.00 O ATOM 124 CB PRO A 10 5.019 6.520 4.661 1.00 1.00 C ATOM 125 CG PRO A 10 4.022 6.536 3.550 1.00 1.00 C ATOM 126 CD PRO A 10 4.743 6.993 2.303 1.00 1.00 C ATOM 0 HA PRO A 10 7.185 6.856 4.504 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.813 5.710 5.361 1.00 1.00 H new ATOM 0 HB3 PRO A 10 4.986 7.449 5.230 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.594 5.544 3.404 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.197 7.208 3.784 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.473 6.382 1.442 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.491 8.024 2.054 1.00 1.00 H new ATOM 134 N CYS A 11 7.951 4.595 4.598 1.00 1.00 N ATOM 135 CA CYS A 11 8.478 3.237 4.692 1.00 1.00 C ATOM 136 C CYS A 11 8.619 2.827 6.154 1.00 1.00 C ATOM 137 O CYS A 11 9.047 3.621 6.992 1.00 1.00 O ATOM 138 CB CYS A 11 9.838 3.161 4.004 1.00 1.00 C ATOM 139 SG CYS A 11 11.108 4.075 4.899 1.00 1.00 S ATOM 0 H CYS A 11 8.548 5.304 5.024 1.00 1.00 H new ATOM 0 HA CYS A 11 7.785 2.556 4.198 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.140 2.117 3.914 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.754 3.557 2.992 1.00 1.00 H new ATOM 144 N PRO A 12 8.260 1.575 6.478 1.00 1.00 N ATOM 145 CA PRO A 12 8.350 1.054 7.848 1.00 1.00 C ATOM 146 C PRO A 12 9.775 0.658 8.221 1.00 1.00 C ATOM 147 O PRO A 12 10.254 0.980 9.308 1.00 1.00 O ATOM 148 CB PRO A 12 7.434 -0.163 7.834 1.00 1.00 C ATOM 149 CG PRO A 12 7.380 -0.615 6.410 1.00 1.00 C ATOM 150 CD PRO A 12 7.743 0.569 5.540 1.00 1.00 C ATOM 0 HA PRO A 12 8.062 1.801 8.588 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.821 -0.951 8.480 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.440 0.091 8.202 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.073 -1.439 6.243 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.384 -0.981 6.162 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.492 0.299 4.796 1.00 1.00 H new ATOM 0 HD3 PRO A 12 6.875 0.943 4.997 1.00 1.00 H new ATOM 158 N TYR A 13 10.449 -0.040 7.311 1.00 1.00 N ATOM 159 CA TYR A 13 11.824 -0.479 7.542 1.00 1.00 C ATOM 160 C TYR A 13 12.711 -0.072 6.374 1.00 1.00 C ATOM 161 O TYR A 13 12.225 0.162 5.267 1.00 1.00 O ATOM 162 CB TYR A 13 11.873 -1.994 7.707 1.00 1.00 C ATOM 163 CG TYR A 13 10.605 -2.567 8.289 1.00 1.00 C ATOM 164 CD1 TYR A 13 9.540 -2.871 7.460 1.00 1.00 C ATOM 165 CD2 TYR A 13 10.508 -2.794 9.651 1.00 1.00 C ATOM 166 CE1 TYR A 13 8.378 -3.401 7.993 1.00 1.00 C ATOM 167 CE2 TYR A 13 9.345 -3.324 10.182 1.00 1.00 C ATOM 168 CZ TYR A 13 8.286 -3.625 9.350 1.00 1.00 C ATOM 169 OH TYR A 13 7.131 -4.153 9.879 1.00 1.00 O ATOM 0 H TYR A 13 10.066 -0.314 6.406 1.00 1.00 H new ATOM 0 HA TYR A 13 12.187 -0.004 8.453 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.060 -2.453 6.736 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.712 -2.256 8.351 1.00 1.00 H new ATOM 0 HD1 TYR A 13 9.615 -2.695 6.397 1.00 1.00 H new ATOM 0 HD2 TYR A 13 11.339 -2.558 10.299 1.00 1.00 H new ATOM 0 HE1 TYR A 13 7.545 -3.638 7.347 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.266 -3.501 11.244 1.00 1.00 H new ATOM 0 HH TYR A 13 7.230 -4.250 10.849 1.00 1.00 H new ATOM 179 N ASN A 14 14.015 -0.002 6.620 1.00 1.00 N ATOM 180 CA ASN A 14 14.972 0.364 5.585 1.00 1.00 C ATOM 181 C ASN A 14 15.057 -0.735 4.530 1.00 1.00 C ATOM 182 O ASN A 14 15.699 -0.564 3.493 1.00 1.00 O ATOM 183 CB ASN A 14 16.346 0.592 6.208 1.00 1.00 C ATOM 184 CG ASN A 14 16.230 1.373 7.502 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.134 1.670 7.975 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.373 1.706 8.079 1.00 1.00 N ATOM 0 H ASN A 14 14.433 -0.195 7.530 1.00 1.00 H new ATOM 0 HA ASN A 14 14.637 1.284 5.106 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.827 -0.367 6.399 1.00 1.00 H new ATOM 0 HB3 ASN A 14 16.982 1.133 5.508 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.369 2.231 8.953 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.258 1.438 7.649 1.00 1.00 H new ATOM 193 N GLU A 15 14.409 -1.865 4.804 1.00 1.00 N ATOM 194 CA GLU A 15 14.411 -3.000 3.886 1.00 1.00 C ATOM 195 C GLU A 15 13.257 -2.899 2.897 1.00 1.00 C ATOM 196 O GLU A 15 13.247 -3.578 1.870 1.00 1.00 O ATOM 197 CB GLU A 15 14.295 -4.300 4.679 1.00 1.00 C ATOM 198 CG GLU A 15 15.385 -5.290 4.282 1.00 1.00 C ATOM 199 CD GLU A 15 16.457 -5.355 5.361 1.00 1.00 C ATOM 200 OE1 GLU A 15 17.097 -4.316 5.628 1.00 1.00 O ATOM 201 OE2 GLU A 15 16.654 -6.444 5.940 1.00 1.00 O ATOM 0 H GLU A 15 13.874 -2.019 5.659 1.00 1.00 H new ATOM 0 HA GLU A 15 15.347 -2.992 3.327 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.366 -4.086 5.745 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.315 -4.747 4.508 1.00 1.00 H new ATOM 0 HG2 GLU A 15 14.951 -6.278 4.131 1.00 1.00 H new ATOM 0 HG3 GLU A 15 15.831 -4.990 3.334 1.00 1.00 H new ATOM 208 N ASN A 16 12.283 -2.052 3.211 1.00 1.00 N ATOM 209 CA ASN A 16 11.121 -1.870 2.345 1.00 1.00 C ATOM 210 C ASN A 16 11.290 -0.638 1.464 1.00 1.00 C ATOM 211 O ASN A 16 10.354 -0.225 0.781 1.00 1.00 O ATOM 212 CB ASN A 16 9.858 -1.734 3.192 1.00 1.00 C ATOM 213 CG ASN A 16 8.652 -2.273 2.434 1.00 1.00 C ATOM 214 OD1 ASN A 16 8.792 -3.099 1.531 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.465 -1.805 2.802 1.00 1.00 N ATOM 0 H ASN A 16 12.274 -1.481 4.056 1.00 1.00 H new ATOM 0 HA ASN A 16 11.031 -2.744 1.701 1.00 1.00 H new ATOM 0 HB2 ASN A 16 9.980 -2.278 4.129 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.696 -0.687 3.450 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.620 -2.129 2.331 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.398 -1.121 3.556 1.00 1.00 H new ATOM 222 N CYS A 17 12.485 -0.058 1.479 1.00 1.00 N ATOM 223 CA CYS A 17 12.765 1.126 0.672 1.00 1.00 C ATOM 224 C CYS A 17 13.339 0.721 -0.678 1.00 1.00 C ATOM 225 O CYS A 17 14.066 -0.267 -0.783 1.00 1.00 O ATOM 226 CB CYS A 17 13.749 2.041 1.396 1.00 1.00 C ATOM 227 SG CYS A 17 12.990 3.596 1.898 1.00 1.00 S ATOM 0 H CYS A 17 13.273 -0.386 2.038 1.00 1.00 H new ATOM 0 HA CYS A 17 11.830 1.664 0.514 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.139 1.529 2.275 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.598 2.247 0.744 1.00 1.00 H new ATOM 232 N CYS A 18 13.020 1.496 -1.708 1.00 1.00 N ATOM 233 CA CYS A 18 13.515 1.226 -3.048 1.00 1.00 C ATOM 234 C CYS A 18 15.028 1.346 -3.052 1.00 1.00 C ATOM 235 O CYS A 18 15.730 0.582 -3.713 1.00 1.00 O ATOM 236 CB CYS A 18 12.904 2.216 -4.034 1.00 1.00 C ATOM 237 SG CYS A 18 11.183 1.837 -4.415 1.00 1.00 S ATOM 0 H CYS A 18 12.419 2.317 -1.638 1.00 1.00 H new ATOM 0 HA CYS A 18 13.233 0.217 -3.349 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.968 3.222 -3.620 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.486 2.212 -4.956 1.00 1.00 H new ATOM 242 N SER A 19 15.522 2.311 -2.285 1.00 1.00 N ATOM 243 CA SER A 19 16.950 2.550 -2.159 1.00 1.00 C ATOM 244 C SER A 19 17.496 1.811 -0.942 1.00 1.00 C ATOM 245 O SER A 19 18.702 1.809 -0.697 1.00 1.00 O ATOM 246 CB SER A 19 17.218 4.042 -2.012 1.00 1.00 C ATOM 247 OG SER A 19 17.173 4.412 -0.639 1.00 1.00 O ATOM 0 H SER A 19 14.944 2.947 -1.736 1.00 1.00 H new ATOM 0 HA SER A 19 17.448 2.183 -3.056 1.00 1.00 H new ATOM 0 HB2 SER A 19 18.194 4.288 -2.431 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.477 4.610 -2.575 1.00 1.00 H new ATOM 0 HG SER A 19 16.686 5.257 -0.544 1.00 1.00 H new ATOM 253 N GLN A 20 16.599 1.194 -0.176 1.00 1.00 N ATOM 254 CA GLN A 20 16.987 0.459 1.022 1.00 1.00 C ATOM 255 C GLN A 20 17.399 1.424 2.129 1.00 1.00 C ATOM 256 O GLN A 20 17.905 1.005 3.170 1.00 1.00 O ATOM 257 CB GLN A 20 18.137 -0.489 0.705 1.00 1.00 C ATOM 258 CG GLN A 20 17.748 -1.941 0.977 1.00 1.00 C ATOM 259 CD GLN A 20 16.373 -2.239 0.392 1.00 1.00 C ATOM 260 OE1 GLN A 20 15.351 -2.036 1.047 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.347 -2.725 -0.843 1.00 1.00 N ATOM 0 H GLN A 20 15.597 1.190 -0.366 1.00 1.00 H new ATOM 0 HA GLN A 20 16.131 -0.122 1.365 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.426 -0.377 -0.340 1.00 1.00 H new ATOM 0 HB3 GLN A 20 19.006 -0.224 1.307 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.489 -2.611 0.541 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.742 -2.128 2.051 1.00 1.00 H new ATOM 0 HE21 GLN A 20 17.219 -2.878 -1.349 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.455 -2.946 -1.286 1.00 1.00 H new ATOM 270 N SER A 21 17.185 2.718 1.901 1.00 1.00 N ATOM 271 CA SER A 21 17.542 3.735 2.883 1.00 1.00 C ATOM 272 C SER A 21 16.297 4.439 3.415 1.00 1.00 C ATOM 273 O SER A 21 15.721 5.291 2.740 1.00 1.00 O ATOM 274 CB SER A 21 18.481 4.755 2.248 1.00 1.00 C ATOM 275 OG SER A 21 19.833 4.347 2.402 1.00 1.00 O ATOM 0 H SER A 21 16.767 3.085 1.046 1.00 1.00 H new ATOM 0 HA SER A 21 18.044 3.247 3.719 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.246 4.865 1.189 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.334 5.731 2.710 1.00 1.00 H new ATOM 0 HG SER A 21 20.424 5.010 1.988 1.00 1.00 H new ATOM 281 N CYS A 22 15.892 4.087 4.633 1.00 1.00 N ATOM 282 CA CYS A 22 14.721 4.695 5.261 1.00 1.00 C ATOM 283 C CYS A 22 15.161 5.773 6.245 1.00 1.00 C ATOM 284 O CYS A 22 16.082 5.565 7.035 1.00 1.00 O ATOM 285 CB CYS A 22 13.903 3.631 5.988 1.00 1.00 C ATOM 286 SG CYS A 22 12.696 2.827 4.917 1.00 1.00 S ATOM 0 H CYS A 22 16.358 3.383 5.206 1.00 1.00 H new ATOM 0 HA CYS A 22 14.102 5.149 4.487 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.576 2.879 6.398 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.386 4.089 6.831 1.00 1.00 H new ATOM 291 N THR A 23 14.506 6.928 6.190 1.00 1.00 N ATOM 292 CA THR A 23 14.839 8.042 7.073 1.00 1.00 C ATOM 293 C THR A 23 13.609 8.492 7.854 1.00 1.00 C ATOM 294 O THR A 23 12.514 7.973 7.653 1.00 1.00 O ATOM 295 CB THR A 23 15.390 9.203 6.246 1.00 1.00 C ATOM 296 OG1 THR A 23 15.267 10.421 6.964 1.00 1.00 O ATOM 297 CG2 THR A 23 14.661 9.310 4.910 1.00 1.00 C ATOM 0 H THR A 23 13.741 7.118 5.543 1.00 1.00 H new ATOM 0 HA THR A 23 15.596 7.714 7.785 1.00 1.00 H new ATOM 0 HB THR A 23 16.445 9.011 6.051 1.00 1.00 H new ATOM 0 HG1 THR A 23 16.003 10.498 7.606 1.00 1.00 H new ATOM 0 HG21 THR A 23 15.070 10.143 4.338 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.793 8.385 4.348 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.599 9.478 5.088 1.00 1.00 H new ATOM 305 N PHE A 24 13.798 9.457 8.748 1.00 1.00 N ATOM 306 CA PHE A 24 12.704 9.980 9.562 1.00 1.00 C ATOM 307 C PHE A 24 12.470 11.454 9.243 1.00 1.00 C ATOM 308 O PHE A 24 13.333 12.296 9.493 1.00 1.00 O ATOM 309 CB PHE A 24 13.042 9.824 11.041 1.00 1.00 C ATOM 310 CG PHE A 24 12.090 8.918 11.782 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.785 9.321 12.011 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.523 7.686 12.244 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.913 8.492 12.696 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.652 6.859 12.932 1.00 1.00 C ATOM 315 CZ PHE A 24 10.347 7.261 13.158 1.00 1.00 C ATOM 0 H PHE A 24 14.701 9.895 8.928 1.00 1.00 H new ATOM 0 HA PHE A 24 11.797 9.419 9.336 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.054 9.430 11.135 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.038 10.807 11.513 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.447 10.283 11.655 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.541 7.371 12.067 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.894 8.806 12.870 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.991 5.899 13.293 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.668 6.615 13.694 1.00 1.00 H new ATOM 325 N LYS A 25 11.298 11.764 8.698 1.00 1.00 N ATOM 326 CA LYS A 25 10.951 13.138 8.355 1.00 1.00 C ATOM 327 C LYS A 25 9.970 13.695 9.379 1.00 1.00 C ATOM 328 O LYS A 25 9.295 12.938 10.074 1.00 1.00 O ATOM 329 CB LYS A 25 10.337 13.190 6.958 1.00 1.00 C ATOM 330 CG LYS A 25 10.719 14.477 6.232 1.00 1.00 C ATOM 331 CD LYS A 25 10.786 14.264 4.723 1.00 1.00 C ATOM 332 CE LYS A 25 10.762 15.594 3.974 1.00 1.00 C ATOM 333 NZ LYS A 25 9.420 16.236 4.055 1.00 1.00 N ATOM 0 H LYS A 25 10.572 11.081 8.484 1.00 1.00 H new ATOM 0 HA LYS A 25 11.856 13.746 8.363 1.00 1.00 H new ATOM 0 HB2 LYS A 25 10.673 12.330 6.379 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.252 13.120 7.033 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.990 15.255 6.459 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.685 14.829 6.595 1.00 1.00 H new ATOM 0 HD2 LYS A 25 11.695 13.718 4.471 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.945 13.648 4.403 1.00 1.00 H new ATOM 0 HE2 LYS A 25 11.514 16.263 4.393 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.027 15.431 2.929 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 9.328 16.945 3.300 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 8.682 15.512 3.942 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 9.312 16.699 4.980 1.00 1.00 H new ATOM 347 N GLU A 26 9.898 15.018 9.477 1.00 1.00 N ATOM 348 CA GLU A 26 9.003 15.661 10.425 1.00 1.00 C ATOM 349 C GLU A 26 7.741 16.155 9.729 1.00 1.00 C ATOM 350 O GLU A 26 7.797 16.691 8.623 1.00 1.00 O ATOM 351 CB GLU A 26 9.711 16.827 11.106 1.00 1.00 C ATOM 352 CG GLU A 26 9.127 17.092 12.492 1.00 1.00 C ATOM 353 CD GLU A 26 10.008 16.463 13.564 1.00 1.00 C ATOM 354 OE1 GLU A 26 11.243 16.634 13.495 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.461 15.799 14.470 1.00 1.00 O ATOM 0 H GLU A 26 10.449 15.663 8.911 1.00 1.00 H new ATOM 0 HA GLU A 26 8.717 14.926 11.178 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.776 16.610 11.192 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.617 17.722 10.491 1.00 1.00 H new ATOM 0 HG2 GLU A 26 9.046 18.166 12.661 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.119 16.683 12.554 1.00 1.00 H new ATOM 362 N ASN A 27 6.602 15.971 10.390 1.00 1.00 N ATOM 363 CA ASN A 27 5.317 16.395 9.848 1.00 1.00 C ATOM 364 C ASN A 27 4.904 17.726 10.459 1.00 1.00 C ATOM 365 O ASN A 27 5.621 18.293 11.283 1.00 1.00 O ATOM 366 CB ASN A 27 4.236 15.348 10.132 1.00 1.00 C ATOM 367 CG ASN A 27 4.815 14.128 10.842 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.825 13.569 10.414 1.00 1.00 O ATOM 369 ND2 ASN A 27 4.170 13.714 11.926 1.00 1.00 N ATOM 0 H ASN A 27 6.544 15.528 11.307 1.00 1.00 H new ATOM 0 HA ASN A 27 5.425 16.507 8.769 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.452 15.790 10.746 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.771 15.039 9.196 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.508 12.901 12.441 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.337 14.209 12.244 1.00 1.00 H new ATOM 376 N GLU A 28 3.738 18.215 10.054 1.00 1.00 N ATOM 377 CA GLU A 28 3.215 19.473 10.561 1.00 1.00 C ATOM 378 C GLU A 28 2.359 19.225 11.795 1.00 1.00 C ATOM 379 O GLU A 28 2.060 20.148 12.552 1.00 1.00 O ATOM 380 CB GLU A 28 2.391 20.173 9.485 1.00 1.00 C ATOM 381 CG GLU A 28 2.088 21.617 9.875 1.00 1.00 C ATOM 382 CD GLU A 28 0.629 21.947 9.587 1.00 1.00 C ATOM 383 OE1 GLU A 28 0.094 21.446 8.575 1.00 1.00 O ATOM 384 OE2 GLU A 28 0.023 22.703 10.373 1.00 1.00 O ATOM 0 H GLU A 28 3.135 17.755 9.372 1.00 1.00 H new ATOM 0 HA GLU A 28 4.052 20.115 10.835 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.932 20.155 8.539 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.458 19.632 9.328 1.00 1.00 H new ATOM 0 HG2 GLU A 28 2.300 21.767 10.934 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.738 22.295 9.321 1.00 1.00 H new ATOM 391 N ASN A 29 1.966 17.969 11.993 1.00 1.00 N ATOM 392 CA ASN A 29 1.144 17.593 13.136 1.00 1.00 C ATOM 393 C ASN A 29 1.948 17.705 14.424 1.00 1.00 C ATOM 394 O ASN A 29 1.391 17.678 15.521 1.00 1.00 O ATOM 395 CB ASN A 29 0.636 16.166 12.962 1.00 1.00 C ATOM 396 CG ASN A 29 -0.668 15.971 13.725 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.564 16.813 13.667 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.776 14.858 14.442 1.00 1.00 N ATOM 0 H ASN A 29 2.205 17.194 11.374 1.00 1.00 H new ATOM 0 HA ASN A 29 0.293 18.271 13.195 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.481 15.955 11.904 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.385 15.460 13.322 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.627 14.674 14.973 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.008 14.187 14.461 1.00 1.00 H new ATOM 405 N GLY A 30 3.264 17.831 14.283 1.00 1.00 N ATOM 406 CA GLY A 30 4.148 17.947 15.432 1.00 1.00 C ATOM 407 C GLY A 30 4.734 16.592 15.796 1.00 1.00 C ATOM 408 O GLY A 30 5.176 16.377 16.925 1.00 1.00 O ATOM 0 H GLY A 30 3.740 17.855 13.381 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.952 18.649 15.210 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.598 18.351 16.282 1.00 1.00 H new ATOM 412 N ASN A 31 4.736 15.680 14.831 1.00 1.00 N ATOM 413 CA ASN A 31 5.269 14.341 15.039 1.00 1.00 C ATOM 414 C ASN A 31 6.326 14.038 13.990 1.00 1.00 C ATOM 415 O ASN A 31 6.709 14.915 13.219 1.00 1.00 O ATOM 416 CB ASN A 31 4.143 13.318 14.950 1.00 1.00 C ATOM 417 CG ASN A 31 3.631 12.970 16.341 1.00 1.00 C ATOM 418 OD1 ASN A 31 4.290 13.244 17.343 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.451 12.363 16.403 1.00 1.00 N ATOM 0 H ASN A 31 4.372 15.846 13.893 1.00 1.00 H new ATOM 0 HA ASN A 31 5.723 14.287 16.028 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.328 13.716 14.345 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.500 12.417 14.451 1.00 1.00 H new ATOM 0 HD21 ASN A 31 2.057 12.105 17.308 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.939 12.155 15.546 1.00 1.00 H new ATOM 426 N THR A 32 6.794 12.798 13.958 1.00 1.00 N ATOM 427 CA THR A 32 7.803 12.394 12.987 1.00 1.00 C ATOM 428 C THR A 32 7.515 10.991 12.471 1.00 1.00 C ATOM 429 O THR A 32 7.256 10.072 13.249 1.00 1.00 O ATOM 430 CB THR A 32 9.194 12.452 13.616 1.00 1.00 C ATOM 431 OG1 THR A 32 10.182 12.531 12.600 1.00 1.00 O ATOM 432 CG2 THR A 32 9.449 11.234 14.498 1.00 1.00 C ATOM 0 H THR A 32 6.493 12.056 14.590 1.00 1.00 H new ATOM 0 HA THR A 32 7.770 13.085 12.145 1.00 1.00 H new ATOM 0 HB THR A 32 9.248 13.342 14.242 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.758 12.772 11.750 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.446 11.302 14.933 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.707 11.201 15.296 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.376 10.328 13.897 1.00 1.00 H new ATOM 440 N VAL A 33 7.570 10.831 11.153 1.00 1.00 N ATOM 441 CA VAL A 33 7.328 9.539 10.525 1.00 1.00 C ATOM 442 C VAL A 33 8.577 9.101 9.782 1.00 1.00 C ATOM 443 O VAL A 33 9.586 9.796 9.799 1.00 1.00 O ATOM 444 CB VAL A 33 6.152 9.635 9.555 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.423 8.298 9.461 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.186 10.736 9.984 1.00 1.00 C ATOM 0 H VAL A 33 7.781 11.584 10.498 1.00 1.00 H new ATOM 0 HA VAL A 33 7.085 8.806 11.294 1.00 1.00 H new ATOM 0 HB VAL A 33 6.545 9.886 8.570 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.589 8.387 8.765 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.112 7.532 9.105 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.047 8.019 10.445 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.356 10.787 9.279 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.803 10.516 10.980 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.708 11.693 9.999 1.00 1.00 H new ATOM 456 N LYS A 34 8.514 7.950 9.130 1.00 1.00 N ATOM 457 CA LYS A 34 9.656 7.442 8.386 1.00 1.00 C ATOM 458 C LYS A 34 9.320 7.353 6.904 1.00 1.00 C ATOM 459 O LYS A 34 8.337 6.719 6.521 1.00 1.00 O ATOM 460 CB LYS A 34 10.047 6.071 8.916 1.00 1.00 C ATOM 461 CG LYS A 34 11.105 6.190 10.006 1.00 1.00 C ATOM 462 CD LYS A 34 11.141 4.937 10.877 1.00 1.00 C ATOM 463 CE LYS A 34 12.573 4.548 11.231 1.00 1.00 C ATOM 464 NZ LYS A 34 12.606 3.303 12.049 1.00 1.00 N ATOM 0 H LYS A 34 7.688 7.352 9.101 1.00 1.00 H new ATOM 0 HA LYS A 34 10.495 8.126 8.513 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.166 5.565 9.312 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.427 5.456 8.100 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.083 6.349 9.552 1.00 1.00 H new ATOM 0 HG3 LYS A 34 10.896 7.062 10.626 1.00 1.00 H new ATOM 0 HD2 LYS A 34 10.573 5.110 11.791 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.657 4.113 10.352 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.149 4.402 10.318 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.048 5.360 11.781 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.592 3.062 12.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.075 3.453 12.931 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 12.174 2.524 11.513 1.00 1.00 H new ATOM 478 N ARG A 35 10.139 7.990 6.074 1.00 1.00 N ATOM 479 CA ARG A 35 9.932 7.983 4.631 1.00 1.00 C ATOM 480 C ARG A 35 11.091 7.277 3.940 1.00 1.00 C ATOM 481 O ARG A 35 11.940 6.670 4.593 1.00 1.00 O ATOM 482 CB ARG A 35 9.810 9.414 4.116 1.00 1.00 C ATOM 483 CG ARG A 35 8.368 9.906 4.192 1.00 1.00 C ATOM 484 CD ARG A 35 8.300 11.341 4.710 1.00 1.00 C ATOM 485 NE ARG A 35 7.202 11.485 5.658 1.00 1.00 N ATOM 486 CZ ARG A 35 6.844 12.672 6.139 1.00 1.00 C ATOM 487 NH1 ARG A 35 7.443 13.774 5.707 1.00 1.00 N ATOM 488 NH2 ARG A 35 5.886 12.760 7.052 1.00 1.00 N ATOM 0 H ARG A 35 10.956 8.520 6.378 1.00 1.00 H new ATOM 0 HA ARG A 35 9.010 7.446 4.409 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.453 10.071 4.703 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.160 9.463 3.085 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.910 9.851 3.204 1.00 1.00 H new ATOM 0 HG3 ARG A 35 7.792 9.252 4.847 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.242 11.606 5.191 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.162 12.030 3.876 1.00 1.00 H new ATOM 0 HE ARG A 35 6.695 10.653 5.960 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.180 13.712 5.004 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.167 14.683 6.077 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.422 11.916 7.387 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.614 13.672 7.419 1.00 1.00 H new ATOM 502 N CYS A 36 11.120 7.358 2.615 1.00 1.00 N ATOM 503 CA CYS A 36 12.170 6.725 1.830 1.00 1.00 C ATOM 504 C CYS A 36 13.135 7.774 1.293 1.00 1.00 C ATOM 505 O CYS A 36 12.744 8.909 1.017 1.00 1.00 O ATOM 506 CB CYS A 36 11.552 5.941 0.678 1.00 1.00 C ATOM 507 SG CYS A 36 12.584 4.556 0.168 1.00 1.00 S ATOM 0 H CYS A 36 10.425 7.858 2.061 1.00 1.00 H new ATOM 0 HA CYS A 36 12.725 6.039 2.470 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.572 5.571 0.977 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.396 6.607 -0.170 1.00 1.00 H new ATOM 512 N ASP A 37 14.399 7.390 1.151 1.00 1.00 N ATOM 513 CA ASP A 37 15.426 8.299 0.653 1.00 1.00 C ATOM 514 C ASP A 37 15.527 8.203 -0.863 1.00 1.00 C ATOM 515 O ASP A 37 15.566 9.261 -1.526 1.00 0.00 O ATOM 516 CB ASP A 37 16.772 7.960 1.288 1.00 1.00 C ATOM 517 CG ASP A 37 16.946 8.726 2.593 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.897 9.974 2.561 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.128 8.078 3.645 1.00 1.00 O ATOM 520 OXT ASP A 37 15.566 7.070 -1.386 1.00 0.00 O ATOM 0 H ASP A 37 14.738 6.454 1.374 1.00 1.00 H new ATOM 0 HA ASP A 37 15.152 9.319 0.921 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.834 6.888 1.476 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.580 8.210 0.600 1.00 1.00 H new