USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 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 Set 1.1: A 23 THR OG1 : rot 180:sc= -0.874! USER MOD Set 1.2: A 25 LYS NZ :NH3+ -132:sc= -0.0513 (180deg=-0.456) USER MOD Set 2.1: A 19 SER OG : rot 96:sc= 0.841 USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0.779 USER MOD Set 3.1: A 14 ASN : amide:sc= -4.14! C(o=-4.3!,f=-12!) USER MOD Set 3.2: A 34 LYS NZ :NH3+ 152:sc= -0.115 (180deg=-0.706) USER MOD Single : A 7 SER OG : rot 18:sc= 0.762 USER MOD Single : A 9 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.702 F(o=-2.2!,f=-0.7) USER MOD Single : A 20 GLN : amide:sc= -0.418 X(o=-0.42,f=-0.0036) USER MOD Single : A 27 ASN : amide:sc= -3.37 K(o=-3.4,f=-5.6!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -10:sc= 0.476 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 7.934 -1.603 -3.361 1.00 1.00 N ATOM 43 CA CYS A 4 8.797 -0.927 -2.402 1.00 1.00 C ATOM 44 C CYS A 4 8.386 0.534 -2.261 1.00 1.00 C ATOM 45 O CYS A 4 7.743 1.095 -3.148 1.00 1.00 O ATOM 46 CB CYS A 4 10.249 -1.019 -2.858 1.00 1.00 C ATOM 47 SG CYS A 4 10.508 -0.299 -4.488 1.00 1.00 S ATOM 0 HA CYS A 4 8.696 -1.414 -1.432 1.00 1.00 H new ATOM 0 HB2 CYS A 4 10.886 -0.511 -2.135 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.556 -2.065 -2.874 1.00 1.00 H new ATOM 52 N ILE A 5 8.763 1.145 -1.142 1.00 1.00 N ATOM 53 CA ILE A 5 8.434 2.544 -0.886 1.00 1.00 C ATOM 54 C ILE A 5 9.391 3.450 -1.646 1.00 1.00 C ATOM 55 O ILE A 5 10.566 3.553 -1.300 1.00 1.00 O ATOM 56 CB ILE A 5 8.526 2.829 0.609 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.463 2.038 1.366 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.377 4.322 0.886 1.00 1.00 C ATOM 59 CD1 ILE A 5 8.082 0.873 2.132 1.00 1.00 C ATOM 0 H ILE A 5 9.296 0.694 -0.398 1.00 1.00 H new ATOM 0 HA ILE A 5 7.417 2.740 -1.226 1.00 1.00 H new ATOM 0 HB ILE A 5 9.510 2.514 0.958 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.942 2.697 2.060 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.719 1.661 0.665 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.446 4.502 1.959 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.170 4.868 0.375 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.408 4.665 0.522 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.300 0.329 2.661 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.581 0.202 1.433 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.808 1.254 2.850 1.00 1.00 H new ATOM 71 N PRO A 6 8.897 4.124 -2.692 1.00 1.00 N ATOM 72 CA PRO A 6 9.720 5.027 -3.509 1.00 1.00 C ATOM 73 C PRO A 6 10.134 6.283 -2.758 1.00 1.00 C ATOM 74 O PRO A 6 9.495 6.686 -1.787 1.00 1.00 O ATOM 75 CB PRO A 6 8.829 5.372 -4.693 1.00 1.00 C ATOM 76 CG PRO A 6 7.434 5.162 -4.204 1.00 1.00 C ATOM 77 CD PRO A 6 7.505 4.070 -3.164 1.00 1.00 C ATOM 0 HA PRO A 6 10.659 4.556 -3.801 1.00 1.00 H new ATOM 0 HB2 PRO A 6 8.983 6.402 -5.015 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.047 4.734 -5.549 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.030 6.080 -3.776 1.00 1.00 H new ATOM 0 HG3 PRO A 6 6.775 4.875 -5.023 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.800 4.245 -2.351 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.265 3.096 -3.590 1.00 1.00 H new ATOM 85 N SER A 7 11.215 6.894 -3.224 1.00 1.00 N ATOM 86 CA SER A 7 11.742 8.110 -2.615 1.00 1.00 C ATOM 87 C SER A 7 10.641 9.153 -2.460 1.00 1.00 C ATOM 88 O SER A 7 9.983 9.522 -3.432 1.00 1.00 O ATOM 89 CB SER A 7 12.872 8.672 -3.473 1.00 1.00 C ATOM 90 OG SER A 7 12.352 9.222 -4.676 1.00 1.00 O ATOM 0 H SER A 7 11.749 6.565 -4.029 1.00 1.00 H new ATOM 0 HA SER A 7 12.128 7.864 -1.626 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.412 9.439 -2.918 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.588 7.884 -3.705 1.00 1.00 H new ATOM 0 HG SER A 7 11.391 9.385 -4.573 1.00 1.00 H new ATOM 96 N GLY A 8 10.449 9.626 -1.232 1.00 1.00 N ATOM 97 CA GLY A 8 9.430 10.631 -0.947 1.00 1.00 C ATOM 98 C GLY A 8 8.174 9.989 -0.368 1.00 1.00 C ATOM 99 O GLY A 8 7.165 10.662 -0.159 1.00 1.00 O ATOM 0 H GLY A 8 10.986 9.329 -0.418 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.825 11.365 -0.244 1.00 1.00 H new ATOM 0 HA3 GLY A 8 9.179 11.169 -1.861 1.00 1.00 H new ATOM 103 N GLN A 9 8.240 8.687 -0.108 1.00 1.00 N ATOM 104 CA GLN A 9 7.104 7.959 0.448 1.00 1.00 C ATOM 105 C GLN A 9 7.449 7.418 1.830 1.00 1.00 C ATOM 106 O GLN A 9 8.619 7.265 2.171 1.00 1.00 O ATOM 107 CB GLN A 9 6.714 6.813 -0.479 1.00 1.00 C ATOM 108 CG GLN A 9 5.305 7.006 -1.031 1.00 1.00 C ATOM 109 CD GLN A 9 5.361 7.701 -2.385 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.008 7.117 -3.410 1.00 1.00 O ATOM 111 NE2 GLN A 9 5.804 8.954 -2.391 1.00 1.00 N ATOM 0 H GLN A 9 9.068 8.114 -0.273 1.00 1.00 H new ATOM 0 HA GLN A 9 6.261 8.643 0.540 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.425 6.750 -1.303 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.769 5.869 0.063 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.810 6.040 -1.130 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.712 7.598 -0.334 1.00 1.00 H new ATOM 0 HE21 GLN A 9 6.086 9.399 -1.518 1.00 1.00 H new ATOM 0 HE22 GLN A 9 5.862 9.470 -3.269 1.00 1.00 H new ATOM 120 N PRO A 10 6.426 7.126 2.647 1.00 1.00 N ATOM 121 CA PRO A 10 6.620 6.603 4.006 1.00 1.00 C ATOM 122 C PRO A 10 6.966 5.116 4.014 1.00 1.00 C ATOM 123 O PRO A 10 6.239 4.295 3.455 1.00 1.00 O ATOM 124 CB PRO A 10 5.279 6.849 4.685 1.00 1.00 C ATOM 125 CG PRO A 10 4.271 6.903 3.582 1.00 1.00 C ATOM 126 CD PRO A 10 5.003 7.287 2.316 1.00 1.00 C ATOM 0 HA PRO A 10 7.456 7.088 4.510 1.00 1.00 H new ATOM 0 HB2 PRO A 10 5.045 6.052 5.390 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.291 7.781 5.250 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.780 5.937 3.463 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.492 7.630 3.810 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.715 6.647 1.482 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.778 8.313 2.023 1.00 1.00 H new ATOM 134 N CYS A 11 8.082 4.779 4.657 1.00 1.00 N ATOM 135 CA CYS A 11 8.535 3.394 4.748 1.00 1.00 C ATOM 136 C CYS A 11 8.580 2.947 6.205 1.00 1.00 C ATOM 137 O CYS A 11 8.895 3.735 7.096 1.00 1.00 O ATOM 138 CB CYS A 11 9.920 3.258 4.124 1.00 1.00 C ATOM 139 SG CYS A 11 11.191 4.096 5.091 1.00 1.00 S ATOM 0 H CYS A 11 8.691 5.450 5.125 1.00 1.00 H new ATOM 0 HA CYS A 11 7.833 2.760 4.206 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.173 2.202 4.033 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.904 3.670 3.115 1.00 1.00 H new ATOM 144 N PRO A 12 8.266 1.668 6.462 1.00 1.00 N ATOM 145 CA PRO A 12 8.273 1.107 7.820 1.00 1.00 C ATOM 146 C PRO A 12 9.687 0.800 8.304 1.00 1.00 C ATOM 147 O PRO A 12 10.015 1.016 9.471 1.00 1.00 O ATOM 148 CB PRO A 12 7.455 -0.171 7.693 1.00 1.00 C ATOM 149 CG PRO A 12 7.558 -0.575 6.256 1.00 1.00 C ATOM 150 CD PRO A 12 7.883 0.666 5.456 1.00 1.00 C ATOM 0 HA PRO A 12 7.865 1.805 8.551 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.843 -0.951 8.348 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.417 -0.002 7.979 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.334 -1.330 6.125 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.622 -1.017 5.914 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.694 0.482 4.751 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.024 0.998 4.873 1.00 1.00 H new ATOM 158 N TYR A 13 10.522 0.301 7.398 1.00 1.00 N ATOM 159 CA TYR A 13 11.906 -0.033 7.724 1.00 1.00 C ATOM 160 C TYR A 13 12.802 0.208 6.518 1.00 1.00 C ATOM 161 O TYR A 13 12.324 0.303 5.388 1.00 1.00 O ATOM 162 CB TYR A 13 12.012 -1.494 8.149 1.00 1.00 C ATOM 163 CG TYR A 13 10.758 -2.015 8.799 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.481 -1.709 10.121 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.881 -2.806 8.076 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.329 -2.193 10.716 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.731 -3.290 8.672 1.00 1.00 C ATOM 168 CZ TYR A 13 8.461 -2.982 9.989 1.00 1.00 C ATOM 169 OH TYR A 13 7.316 -3.462 10.582 1.00 1.00 O ATOM 0 H TYR A 13 10.264 0.118 6.428 1.00 1.00 H new ATOM 0 HA TYR A 13 12.229 0.604 8.547 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.241 -2.104 7.275 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.846 -1.604 8.842 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.164 -1.093 10.687 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.096 -3.045 7.045 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.110 -1.954 11.746 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.047 -3.907 8.108 1.00 1.00 H new ATOM 0 HH TYR A 13 6.813 -3.999 9.935 1.00 1.00 H new ATOM 179 N ASN A 14 14.105 0.287 6.762 1.00 1.00 N ATOM 180 CA ASN A 14 15.069 0.499 5.692 1.00 1.00 C ATOM 181 C ASN A 14 15.127 -0.735 4.794 1.00 1.00 C ATOM 182 O ASN A 14 15.740 -0.710 3.727 1.00 1.00 O ATOM 183 CB ASN A 14 16.453 0.775 6.277 1.00 1.00 C ATOM 184 CG ASN A 14 16.369 1.692 7.485 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.286 2.037 7.958 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.528 2.084 7.988 1.00 1.00 N ATOM 0 H ASN A 14 14.517 0.207 7.692 1.00 1.00 H new ATOM 0 HA ASN A 14 14.755 1.360 5.102 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.923 -0.166 6.564 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.088 1.229 5.516 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.549 2.698 8.802 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.401 1.772 7.562 1.00 1.00 H new ATOM 193 N GLU A 15 14.488 -1.815 5.242 1.00 1.00 N ATOM 194 CA GLU A 15 14.468 -3.068 4.492 1.00 1.00 C ATOM 195 C GLU A 15 13.240 -3.147 3.595 1.00 1.00 C ATOM 196 O GLU A 15 12.914 -4.213 3.072 1.00 1.00 O ATOM 197 CB GLU A 15 14.469 -4.244 5.462 1.00 1.00 C ATOM 198 CG GLU A 15 15.507 -5.289 5.064 1.00 1.00 C ATOM 199 CD GLU A 15 14.934 -6.690 5.226 1.00 1.00 C ATOM 200 OE1 GLU A 15 14.972 -7.223 6.355 1.00 1.00 O ATOM 201 OE2 GLU A 15 14.447 -7.253 4.222 1.00 1.00 O ATOM 0 H GLU A 15 13.976 -1.846 6.124 1.00 1.00 H new ATOM 0 HA GLU A 15 15.357 -3.107 3.863 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.678 -3.886 6.470 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.480 -4.701 5.484 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.814 -5.131 4.030 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.399 -5.180 5.681 1.00 1.00 H new ATOM 208 N ASN A 16 12.557 -2.022 3.421 1.00 1.00 N ATOM 209 CA ASN A 16 11.360 -1.985 2.585 1.00 1.00 C ATOM 210 C ASN A 16 11.347 -0.737 1.711 1.00 1.00 C ATOM 211 O ASN A 16 10.290 -0.307 1.248 1.00 1.00 O ATOM 212 CB ASN A 16 10.112 -2.016 3.464 1.00 1.00 C ATOM 213 CG ASN A 16 8.966 -2.698 2.726 1.00 1.00 C ATOM 214 OD1 ASN A 16 7.784 -2.093 2.781 1.00 1.00 O flip ATOM 215 ND2 ASN A 16 9.144 -3.753 2.118 1.00 1.00 N flip ATOM 0 H ASN A 16 12.808 -1.128 3.844 1.00 1.00 H new ATOM 0 HA ASN A 16 11.367 -2.860 1.935 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.325 -2.548 4.392 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.825 -1.001 3.737 1.00 1.00 H new ATOM 0 HD21 ASN A 16 10.069 -4.183 2.102 1.00 1.00 H new ATOM 0 HD22 ASN A 16 8.367 -4.198 1.630 1.00 1.00 H new ATOM 222 N CYS A 17 12.521 -0.159 1.484 1.00 1.00 N ATOM 223 CA CYS A 17 12.631 1.039 0.658 1.00 1.00 C ATOM 224 C CYS A 17 13.141 0.688 -0.731 1.00 1.00 C ATOM 225 O CYS A 17 13.982 -0.197 -0.889 1.00 1.00 O ATOM 226 CB CYS A 17 13.573 2.045 1.310 1.00 1.00 C ATOM 227 SG CYS A 17 12.721 3.555 1.787 1.00 1.00 S ATOM 0 H CYS A 17 13.407 -0.498 1.858 1.00 1.00 H new ATOM 0 HA CYS A 17 11.639 1.482 0.567 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.032 1.594 2.190 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.380 2.287 0.618 1.00 1.00 H new ATOM 232 N CYS A 18 12.635 1.394 -1.736 1.00 1.00 N ATOM 233 CA CYS A 18 13.051 1.168 -3.110 1.00 1.00 C ATOM 234 C CYS A 18 14.545 1.414 -3.230 1.00 1.00 C ATOM 235 O CYS A 18 15.258 0.691 -3.926 1.00 1.00 O ATOM 236 CB CYS A 18 12.288 2.106 -4.037 1.00 1.00 C ATOM 237 SG CYS A 18 10.538 1.693 -4.152 1.00 1.00 S ATOM 0 H CYS A 18 11.936 2.128 -1.622 1.00 1.00 H new ATOM 0 HA CYS A 18 12.834 0.138 -3.395 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.393 3.130 -3.679 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.732 2.069 -5.032 1.00 1.00 H new ATOM 242 N SER A 19 15.009 2.443 -2.533 1.00 1.00 N ATOM 243 CA SER A 19 16.416 2.811 -2.527 1.00 1.00 C ATOM 244 C SER A 19 17.154 2.078 -1.412 1.00 1.00 C ATOM 245 O SER A 19 18.378 2.159 -1.310 1.00 1.00 O ATOM 246 CB SER A 19 16.554 4.315 -2.326 1.00 1.00 C ATOM 247 OG SER A 19 16.418 4.636 -0.947 1.00 1.00 O ATOM 0 H SER A 19 14.420 3.045 -1.957 1.00 1.00 H new ATOM 0 HA SER A 19 16.854 2.529 -3.484 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.524 4.652 -2.692 1.00 1.00 H new ATOM 0 HB3 SER A 19 15.795 4.839 -2.906 1.00 1.00 H new ATOM 0 HG SER A 19 17.306 4.711 -0.539 1.00 1.00 H new ATOM 253 N GLN A 20 16.399 1.368 -0.573 1.00 1.00 N ATOM 254 CA GLN A 20 16.969 0.621 0.545 1.00 1.00 C ATOM 255 C GLN A 20 17.383 1.563 1.670 1.00 1.00 C ATOM 256 O GLN A 20 17.987 1.135 2.653 1.00 1.00 O ATOM 257 CB GLN A 20 18.173 -0.197 0.081 1.00 1.00 C ATOM 258 CG GLN A 20 17.796 -1.134 -1.062 1.00 1.00 C ATOM 259 CD GLN A 20 17.248 -2.442 -0.509 1.00 1.00 C ATOM 260 OE1 GLN A 20 17.934 -3.463 -0.506 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.006 -2.411 -0.038 1.00 1.00 N ATOM 0 H GLN A 20 15.384 1.296 -0.649 1.00 1.00 H new ATOM 0 HA GLN A 20 16.204 -0.057 0.923 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.969 0.474 -0.243 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.565 -0.777 0.916 1.00 1.00 H new ATOM 0 HG2 GLN A 20 17.051 -0.660 -1.700 1.00 1.00 H new ATOM 0 HG3 GLN A 20 18.669 -1.331 -1.684 1.00 1.00 H new ATOM 0 HE21 GLN A 20 15.474 -1.541 -0.061 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.585 -3.257 0.346 1.00 1.00 H new ATOM 270 N SER A 21 17.060 2.846 1.527 1.00 1.00 N ATOM 271 CA SER A 21 17.410 3.835 2.540 1.00 1.00 C ATOM 272 C SER A 21 16.156 4.462 3.146 1.00 1.00 C ATOM 273 O SER A 21 15.370 5.099 2.446 1.00 1.00 O ATOM 274 CB SER A 21 18.287 4.919 1.927 1.00 1.00 C ATOM 275 OG SER A 21 18.218 4.867 0.509 1.00 1.00 O ATOM 0 H SER A 21 16.559 3.223 0.723 1.00 1.00 H new ATOM 0 HA SER A 21 17.961 3.331 3.335 1.00 1.00 H new ATOM 0 HB2 SER A 21 17.964 5.899 2.278 1.00 1.00 H new ATOM 0 HB3 SER A 21 19.319 4.788 2.253 1.00 1.00 H new ATOM 0 HG SER A 21 18.785 5.570 0.128 1.00 1.00 H new ATOM 281 N CYS A 22 15.984 4.282 4.454 1.00 1.00 N ATOM 282 CA CYS A 22 14.836 4.833 5.166 1.00 1.00 C ATOM 283 C CYS A 22 15.307 5.875 6.176 1.00 1.00 C ATOM 284 O CYS A 22 16.323 5.688 6.845 1.00 1.00 O ATOM 285 CB CYS A 22 14.089 3.716 5.889 1.00 1.00 C ATOM 286 SG CYS A 22 12.831 2.941 4.858 1.00 1.00 S ATOM 0 H CYS A 22 16.629 3.756 5.043 1.00 1.00 H new ATOM 0 HA CYS A 22 14.165 5.306 4.449 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.802 2.959 6.215 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.620 4.120 6.786 1.00 1.00 H new ATOM 291 N THR A 23 14.570 6.975 6.278 1.00 1.00 N ATOM 292 CA THR A 23 14.919 8.049 7.204 1.00 1.00 C ATOM 293 C THR A 23 13.708 8.445 8.039 1.00 1.00 C ATOM 294 O THR A 23 12.616 7.914 7.852 1.00 1.00 O ATOM 295 CB THR A 23 15.435 9.254 6.419 1.00 1.00 C ATOM 296 OG1 THR A 23 15.217 10.449 7.154 1.00 1.00 O ATOM 297 CG2 THR A 23 14.748 9.348 5.060 1.00 1.00 C ATOM 0 H THR A 23 13.726 7.148 5.731 1.00 1.00 H new ATOM 0 HA THR A 23 15.701 7.697 7.877 1.00 1.00 H new ATOM 0 HB THR A 23 16.505 9.124 6.259 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.553 11.214 6.642 1.00 1.00 H new ATOM 0 HG21 THR A 23 15.130 10.213 4.518 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.949 8.443 4.487 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.673 9.456 5.203 1.00 1.00 H new ATOM 305 N PHE A 24 13.905 9.382 8.961 1.00 1.00 N ATOM 306 CA PHE A 24 12.826 9.855 9.822 1.00 1.00 C ATOM 307 C PHE A 24 12.685 11.366 9.696 1.00 1.00 C ATOM 308 O PHE A 24 13.578 12.117 10.091 1.00 1.00 O ATOM 309 CB PHE A 24 13.115 9.482 11.272 1.00 1.00 C ATOM 310 CG PHE A 24 12.047 8.611 11.886 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.749 9.080 12.001 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.366 7.341 12.341 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.771 8.280 12.568 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.388 6.542 12.908 1.00 1.00 C ATOM 315 CZ PHE A 24 10.090 7.011 13.022 1.00 1.00 C ATOM 0 H PHE A 24 14.805 9.830 9.132 1.00 1.00 H new ATOM 0 HA PHE A 24 11.894 9.383 9.512 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.072 8.963 11.323 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.215 10.393 11.862 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.499 10.070 11.648 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.378 6.975 12.253 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.759 8.646 12.656 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.637 5.552 13.262 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.327 6.388 13.465 1.00 1.00 H new ATOM 325 N LYS A 25 11.562 11.811 9.142 1.00 1.00 N ATOM 326 CA LYS A 25 11.309 13.237 8.964 1.00 1.00 C ATOM 327 C LYS A 25 10.077 13.650 9.755 1.00 1.00 C ATOM 328 O LYS A 25 9.224 12.822 10.064 1.00 1.00 O ATOM 329 CB LYS A 25 11.116 13.548 7.482 1.00 1.00 C ATOM 330 CG LYS A 25 12.362 13.185 6.679 1.00 1.00 C ATOM 331 CD LYS A 25 12.060 13.127 5.184 1.00 1.00 C ATOM 332 CE LYS A 25 13.229 13.662 4.363 1.00 1.00 C ATOM 333 NZ LYS A 25 14.413 12.761 4.454 1.00 1.00 N ATOM 0 H LYS A 25 10.812 11.205 8.808 1.00 1.00 H new ATOM 0 HA LYS A 25 12.166 13.801 9.333 1.00 1.00 H new ATOM 0 HB2 LYS A 25 10.259 12.994 7.099 1.00 1.00 H new ATOM 0 HB3 LYS A 25 10.893 14.607 7.355 1.00 1.00 H new ATOM 0 HG2 LYS A 25 13.145 13.920 6.866 1.00 1.00 H new ATOM 0 HG3 LYS A 25 12.744 12.220 7.013 1.00 1.00 H new ATOM 0 HD2 LYS A 25 11.849 12.098 4.893 1.00 1.00 H new ATOM 0 HD3 LYS A 25 11.164 13.710 4.969 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.927 13.765 3.321 1.00 1.00 H new ATOM 0 HE3 LYS A 25 13.499 14.657 4.716 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 15.263 13.324 4.661 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 14.264 12.067 5.214 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 14.540 12.262 3.550 1.00 1.00 H new ATOM 347 N GLU A 26 9.990 14.932 10.092 1.00 1.00 N ATOM 348 CA GLU A 26 8.865 15.442 10.859 1.00 1.00 C ATOM 349 C GLU A 26 7.741 15.897 9.937 1.00 1.00 C ATOM 350 O GLU A 26 7.979 16.295 8.797 1.00 1.00 O ATOM 351 CB GLU A 26 9.321 16.602 11.737 1.00 1.00 C ATOM 352 CG GLU A 26 8.501 16.676 13.022 1.00 1.00 C ATOM 353 CD GLU A 26 9.272 17.432 14.096 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.388 16.994 14.448 1.00 1.00 O ATOM 355 OE2 GLU A 26 8.760 18.462 14.584 1.00 1.00 O ATOM 0 H GLU A 26 10.686 15.635 9.845 1.00 1.00 H new ATOM 0 HA GLU A 26 8.485 14.639 11.490 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.376 16.483 11.982 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.225 17.538 11.187 1.00 1.00 H new ATOM 0 HG2 GLU A 26 7.551 17.174 12.828 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.268 15.670 13.372 1.00 1.00 H new ATOM 362 N ASN A 27 6.513 15.834 10.443 1.00 1.00 N ATOM 363 CA ASN A 27 5.339 16.236 9.680 1.00 1.00 C ATOM 364 C ASN A 27 4.814 17.572 10.183 1.00 1.00 C ATOM 365 O ASN A 27 5.467 18.251 10.976 1.00 1.00 O ATOM 366 CB ASN A 27 4.231 15.182 9.788 1.00 1.00 C ATOM 367 CG ASN A 27 4.581 14.120 10.827 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.622 13.470 10.740 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.705 13.945 11.810 1.00 1.00 N ATOM 0 H ASN A 27 6.306 15.505 11.386 1.00 1.00 H new ATOM 0 HA ASN A 27 5.635 16.332 8.635 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.292 15.664 10.059 1.00 1.00 H new ATOM 0 HB3 ASN A 27 4.079 14.709 8.818 1.00 1.00 H new ATOM 0 HD21 ASN A 27 3.883 13.248 12.533 1.00 1.00 H new ATOM 0 HD22 ASN A 27 2.855 14.507 11.841 1.00 1.00 H new ATOM 376 N GLU A 28 3.627 17.940 9.720 1.00 1.00 N ATOM 377 CA GLU A 28 2.997 19.189 10.117 1.00 1.00 C ATOM 378 C GLU A 28 2.114 18.970 11.336 1.00 1.00 C ATOM 379 O GLU A 28 2.071 19.799 12.245 1.00 1.00 O ATOM 380 CB GLU A 28 2.170 19.751 8.964 1.00 1.00 C ATOM 381 CG GLU A 28 1.797 21.210 9.210 1.00 1.00 C ATOM 382 CD GLU A 28 0.284 21.376 9.204 1.00 1.00 C ATOM 383 OE1 GLU A 28 -0.423 20.406 9.547 1.00 1.00 O ATOM 384 OE2 GLU A 28 -0.193 22.478 8.858 1.00 1.00 O ATOM 0 H GLU A 28 3.078 17.385 9.063 1.00 1.00 H new ATOM 0 HA GLU A 28 3.776 19.907 10.374 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.734 19.669 8.035 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.264 19.158 8.840 1.00 1.00 H new ATOM 0 HG2 GLU A 28 2.202 21.540 10.167 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.242 21.841 8.441 1.00 1.00 H new ATOM 391 N ASN A 29 1.407 17.845 11.346 1.00 1.00 N ATOM 392 CA ASN A 29 0.518 17.507 12.453 1.00 1.00 C ATOM 393 C ASN A 29 1.204 17.793 13.781 1.00 1.00 C ATOM 394 O ASN A 29 0.686 18.540 14.611 1.00 1.00 O ATOM 395 CB ASN A 29 0.125 16.034 12.372 1.00 1.00 C ATOM 396 CG ASN A 29 -0.525 15.587 13.675 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.673 15.930 13.957 1.00 1.00 O ATOM 398 ND2 ASN A 29 0.211 14.820 14.471 1.00 1.00 N ATOM 0 H ASN A 29 1.432 17.151 10.599 1.00 1.00 H new ATOM 0 HA ASN A 29 -0.382 18.118 12.385 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.565 15.880 11.542 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.007 15.426 12.171 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -0.171 14.490 15.357 1.00 1.00 H new ATOM 0 HD22 ASN A 29 1.158 14.561 14.196 1.00 1.00 H new ATOM 405 N GLY A 30 2.373 17.193 13.976 1.00 1.00 N ATOM 406 CA GLY A 30 3.133 17.380 15.201 1.00 1.00 C ATOM 407 C GLY A 30 3.790 16.080 15.643 1.00 1.00 C ATOM 408 O GLY A 30 3.856 15.783 16.836 1.00 1.00 O ATOM 0 H GLY A 30 2.814 16.572 13.298 1.00 1.00 H new ATOM 0 HA2 GLY A 30 3.896 18.142 15.046 1.00 1.00 H new ATOM 0 HA3 GLY A 30 2.474 17.744 15.989 1.00 1.00 H new ATOM 412 N ASN A 31 4.277 15.308 14.678 1.00 1.00 N ATOM 413 CA ASN A 31 4.931 14.038 14.972 1.00 1.00 C ATOM 414 C ASN A 31 6.056 13.787 13.980 1.00 1.00 C ATOM 415 O ASN A 31 6.445 14.683 13.237 1.00 1.00 O ATOM 416 CB ASN A 31 3.914 12.903 14.904 1.00 1.00 C ATOM 417 CG ASN A 31 3.633 12.361 16.299 1.00 1.00 C ATOM 418 OD1 ASN A 31 2.671 12.770 16.952 1.00 1.00 O ATOM 419 ND2 ASN A 31 4.472 11.441 16.757 1.00 1.00 N ATOM 0 H ASN A 31 4.231 15.539 13.686 1.00 1.00 H new ATOM 0 HA ASN A 31 5.351 14.081 15.977 1.00 1.00 H new ATOM 0 HB2 ASN A 31 2.989 13.261 14.452 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.292 12.105 14.266 1.00 1.00 H new ATOM 0 HD21 ASN A 31 4.334 11.042 17.686 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.255 11.133 16.181 1.00 1.00 H new ATOM 426 N THR A 32 6.575 12.565 13.969 1.00 1.00 N ATOM 427 CA THR A 32 7.652 12.205 13.054 1.00 1.00 C ATOM 428 C THR A 32 7.444 10.794 12.514 1.00 1.00 C ATOM 429 O THR A 32 7.159 9.866 13.271 1.00 1.00 O ATOM 430 CB THR A 32 9.006 12.318 13.761 1.00 1.00 C ATOM 431 OG1 THR A 32 10.022 12.604 12.813 1.00 1.00 O ATOM 432 CG2 THR A 32 9.349 11.038 14.521 1.00 1.00 C ATOM 0 H THR A 32 6.269 11.809 14.581 1.00 1.00 H new ATOM 0 HA THR A 32 7.642 12.897 12.212 1.00 1.00 H new ATOM 0 HB THR A 32 8.941 13.131 14.485 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.660 12.511 11.907 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.316 11.154 15.010 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.583 10.844 15.272 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.393 10.201 13.824 1.00 1.00 H new ATOM 440 N VAL A 33 7.594 10.640 11.204 1.00 1.00 N ATOM 441 CA VAL A 33 7.428 9.345 10.558 1.00 1.00 C ATOM 442 C VAL A 33 8.679 9.007 9.764 1.00 1.00 C ATOM 443 O VAL A 33 9.645 9.765 9.767 1.00 1.00 O ATOM 444 CB VAL A 33 6.215 9.366 9.630 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.588 7.979 9.534 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.182 10.382 10.117 1.00 1.00 C ATOM 0 H VAL A 33 7.831 11.400 10.566 1.00 1.00 H new ATOM 0 HA VAL A 33 7.269 8.586 11.324 1.00 1.00 H new ATOM 0 HB VAL A 33 6.552 9.663 8.637 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.726 8.015 8.868 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.321 7.275 9.140 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.269 7.655 10.524 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.326 10.382 9.443 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.853 10.114 11.121 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.629 11.376 10.135 1.00 1.00 H new ATOM 456 N LYS A 34 8.663 7.870 9.084 1.00 1.00 N ATOM 457 CA LYS A 34 9.808 7.449 8.287 1.00 1.00 C ATOM 458 C LYS A 34 9.465 7.498 6.803 1.00 1.00 C ATOM 459 O LYS A 34 8.384 7.078 6.394 1.00 1.00 O ATOM 460 CB LYS A 34 10.219 6.034 8.678 1.00 1.00 C ATOM 461 CG LYS A 34 11.313 6.055 9.740 1.00 1.00 C ATOM 462 CD LYS A 34 11.485 4.681 10.382 1.00 1.00 C ATOM 463 CE LYS A 34 12.514 3.844 9.628 1.00 1.00 C ATOM 464 NZ LYS A 34 13.866 4.467 9.690 1.00 1.00 N ATOM 0 H LYS A 34 7.874 7.224 9.067 1.00 1.00 H new ATOM 0 HA LYS A 34 10.638 8.129 8.478 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.352 5.491 9.055 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.573 5.498 7.797 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.255 6.369 9.290 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.065 6.789 10.507 1.00 1.00 H new ATOM 0 HD2 LYS A 34 11.798 4.798 11.420 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.528 4.160 10.394 1.00 1.00 H new ATOM 0 HE2 LYS A 34 12.553 2.841 10.054 1.00 1.00 H new ATOM 0 HE3 LYS A 34 12.207 3.737 8.587 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 14.593 3.727 9.617 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 13.975 5.139 8.904 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 13.975 4.971 10.593 1.00 1.00 H new ATOM 478 N ARG A 35 10.393 8.013 6.002 1.00 1.00 N ATOM 479 CA ARG A 35 10.195 8.114 4.561 1.00 1.00 C ATOM 480 C ARG A 35 11.333 7.413 3.830 1.00 1.00 C ATOM 481 O ARG A 35 12.147 6.726 4.446 1.00 1.00 O ATOM 482 CB ARG A 35 10.130 9.582 4.148 1.00 1.00 C ATOM 483 CG ARG A 35 8.851 10.242 4.657 1.00 1.00 C ATOM 484 CD ARG A 35 9.034 11.747 4.831 1.00 1.00 C ATOM 485 NE ARG A 35 7.870 12.324 5.494 1.00 1.00 N ATOM 486 CZ ARG A 35 7.727 13.637 5.644 1.00 1.00 C ATOM 487 NH1 ARG A 35 8.614 14.468 5.114 1.00 1.00 N ATOM 488 NH2 ARG A 35 6.697 14.123 6.325 1.00 1.00 N ATOM 0 H ARG A 35 11.292 8.368 6.328 1.00 1.00 H new ATOM 0 HA ARG A 35 9.255 7.630 4.295 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.997 10.112 4.541 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.175 9.659 3.062 1.00 1.00 H new ATOM 0 HG2 ARG A 35 8.038 10.051 3.957 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.563 9.796 5.609 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.931 11.946 5.417 1.00 1.00 H new ATOM 0 HD3 ARG A 35 9.178 12.218 3.859 1.00 1.00 H new ATOM 0 HE ARG A 35 7.145 11.702 5.853 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.408 14.100 4.590 1.00 1.00 H new ATOM 0 HH12 ARG A 35 8.502 15.475 5.230 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.012 13.488 6.735 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.590 15.131 6.438 1.00 1.00 H new ATOM 502 N CYS A 36 11.380 7.580 2.513 1.00 1.00 N ATOM 503 CA CYS A 36 12.418 6.953 1.702 1.00 1.00 C ATOM 504 C CYS A 36 13.345 8.009 1.114 1.00 1.00 C ATOM 505 O CYS A 36 12.893 8.957 0.470 1.00 1.00 O ATOM 506 CB CYS A 36 11.779 6.138 0.583 1.00 1.00 C ATOM 507 SG CYS A 36 12.776 4.710 0.133 1.00 1.00 S ATOM 0 H CYS A 36 10.713 8.143 1.985 1.00 1.00 H new ATOM 0 HA CYS A 36 13.006 6.290 2.337 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.790 5.805 0.897 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.639 6.772 -0.292 1.00 1.00 H new ATOM 512 N ASP A 37 14.643 7.839 1.338 1.00 1.00 N ATOM 513 CA ASP A 37 15.639 8.775 0.833 1.00 1.00 C ATOM 514 C ASP A 37 15.485 8.956 -0.671 1.00 1.00 C ATOM 515 O ASP A 37 15.526 7.942 -1.400 1.00 0.00 O ATOM 516 CB ASP A 37 17.039 8.263 1.155 1.00 1.00 C ATOM 517 CG ASP A 37 17.441 8.680 2.564 1.00 1.00 C ATOM 518 OD1 ASP A 37 17.642 9.891 2.792 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.558 7.793 3.436 1.00 1.00 O ATOM 520 OXT ASP A 37 15.325 10.111 -1.120 1.00 0.00 O ATOM 0 H ASP A 37 15.031 7.059 1.868 1.00 1.00 H new ATOM 0 HA ASP A 37 15.489 9.740 1.316 1.00 1.00 H new ATOM 0 HB2 ASP A 37 17.066 7.177 1.068 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.754 8.658 0.433 1.00 1.00 H new