USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 9 SER OG : rot 180:sc=0.000196 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.73 K(o=-0.73,f=-1.9) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0585 (180deg=-0.383) USER MOD Single : A 20 THR OG1 : rot -73:sc= 1.18 USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00162) USER MOD Single : A 29 ASN : amide:sc= -0.0594 X(o=-0.059,f=-0.52) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 1.26 (180deg=1.2) USER MOD Single : A 31 THR OG1 : rot 6:sc= 1.25 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -3.830 -5.938 0.755 1.00 0.00 N ATOM 48 CA ILE A 4 -3.243 -5.524 2.019 1.00 0.00 C ATOM 49 C ILE A 4 -4.221 -4.612 2.748 1.00 0.00 C ATOM 50 O ILE A 4 -4.415 -3.461 2.363 1.00 0.00 O ATOM 51 CB ILE A 4 -1.890 -4.796 1.811 1.00 0.00 C ATOM 52 CG1 ILE A 4 -0.880 -5.735 1.147 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.340 -4.267 3.136 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.449 -5.078 0.832 1.00 0.00 C ATOM 0 HA ILE A 4 -3.046 -6.415 2.616 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.060 -3.943 1.155 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.707 -6.589 1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.311 -6.123 0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.391 -3.761 2.960 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.051 -3.564 3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.186 -5.098 3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.112 -5.805 0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.289 -4.241 0.152 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.903 -4.714 1.754 1.00 0.00 H new ATOM 66 N ARG A 5 -4.874 -5.152 3.765 1.00 0.00 N ATOM 67 CA ARG A 5 -5.835 -4.385 4.540 1.00 0.00 C ATOM 68 C ARG A 5 -5.117 -3.343 5.382 1.00 0.00 C ATOM 69 O ARG A 5 -4.151 -3.657 6.080 1.00 0.00 O ATOM 70 CB ARG A 5 -6.682 -5.304 5.421 1.00 0.00 C ATOM 71 CG ARG A 5 -7.718 -6.102 4.644 1.00 0.00 C ATOM 72 CD ARG A 5 -8.709 -5.179 3.955 1.00 0.00 C ATOM 73 NE ARG A 5 -9.750 -5.908 3.235 1.00 0.00 N ATOM 74 CZ ARG A 5 -11.033 -5.551 3.215 1.00 0.00 C ATOM 75 NH1 ARG A 5 -11.457 -4.537 3.959 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.890 -6.226 2.463 1.00 0.00 N ATOM 0 H ARG A 5 -4.756 -6.117 4.072 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.505 -3.873 3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.025 -5.994 5.950 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.189 -4.704 6.177 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.220 -6.726 3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.249 -6.772 5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.173 -4.530 4.698 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.174 -4.534 3.258 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.477 -6.742 2.715 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.799 -4.028 4.549 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.440 -4.267 3.940 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.566 -7.015 1.903 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.874 -5.957 2.444 1.00 0.00 H new ATOM 90 N CYS A 6 -5.595 -2.113 5.316 1.00 0.00 N ATOM 91 CA CYS A 6 -4.911 -0.988 5.935 1.00 0.00 C ATOM 92 C CYS A 6 -5.850 -0.130 6.766 1.00 0.00 C ATOM 93 O CYS A 6 -7.070 -0.183 6.613 1.00 0.00 O ATOM 94 CB CYS A 6 -4.283 -0.127 4.845 1.00 0.00 C ATOM 95 SG CYS A 6 -5.369 0.103 3.388 1.00 0.00 S ATOM 0 H CYS A 6 -6.461 -1.865 4.837 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.149 -1.389 6.604 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.034 0.849 5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.348 -0.585 4.524 1.00 0.00 H new ATOM 100 N GLY A 7 -5.261 0.643 7.659 1.00 0.00 N ATOM 101 CA GLY A 7 -5.996 1.654 8.385 1.00 0.00 C ATOM 102 C GLY A 7 -5.472 3.036 8.056 1.00 0.00 C ATOM 103 O GLY A 7 -5.329 3.886 8.938 1.00 0.00 O ATOM 0 H GLY A 7 -4.271 0.587 7.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.055 1.592 8.134 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.911 1.473 9.457 1.00 0.00 H new ATOM 107 N GLY A 8 -5.155 3.245 6.783 1.00 0.00 N ATOM 108 CA GLY A 8 -4.613 4.513 6.346 1.00 0.00 C ATOM 109 C GLY A 8 -3.545 4.336 5.289 1.00 0.00 C ATOM 110 O GLY A 8 -2.983 3.250 5.152 1.00 0.00 O ATOM 0 H GLY A 8 -5.266 2.552 6.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.416 5.134 5.950 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.193 5.042 7.201 1.00 0.00 H new ATOM 114 N SER A 9 -3.261 5.394 4.536 1.00 0.00 N ATOM 115 CA SER A 9 -2.207 5.348 3.531 1.00 0.00 C ATOM 116 C SER A 9 -0.853 5.193 4.208 1.00 0.00 C ATOM 117 O SER A 9 0.034 4.504 3.708 1.00 0.00 O ATOM 118 CB SER A 9 -2.234 6.617 2.674 1.00 0.00 C ATOM 119 OG SER A 9 -2.248 7.781 3.485 1.00 0.00 O ATOM 0 H SER A 9 -3.744 6.290 4.603 1.00 0.00 H new ATOM 0 HA SER A 9 -2.375 4.490 2.880 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.362 6.636 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.115 6.607 2.032 1.00 0.00 H new ATOM 0 HG SER A 9 -2.263 8.577 2.914 1.00 0.00 H new ATOM 125 N ARG A 10 -0.722 5.801 5.380 1.00 0.00 N ATOM 126 CA ARG A 10 0.510 5.736 6.151 1.00 0.00 C ATOM 127 C ARG A 10 0.697 4.347 6.752 1.00 0.00 C ATOM 128 O ARG A 10 1.749 4.023 7.303 1.00 0.00 O ATOM 129 CB ARG A 10 0.487 6.790 7.253 1.00 0.00 C ATOM 130 CG ARG A 10 0.399 8.212 6.723 1.00 0.00 C ATOM 131 CD ARG A 10 0.195 9.218 7.842 1.00 0.00 C ATOM 132 NE ARG A 10 1.258 9.154 8.838 1.00 0.00 N ATOM 133 CZ ARG A 10 1.560 10.149 9.669 1.00 0.00 C ATOM 134 NH1 ARG A 10 0.920 11.313 9.585 1.00 0.00 N ATOM 135 NH2 ARG A 10 2.521 9.989 10.566 1.00 0.00 N ATOM 0 H ARG A 10 -1.462 6.349 5.819 1.00 0.00 H new ATOM 0 HA ARG A 10 1.349 5.935 5.485 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.363 6.601 7.909 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.387 6.691 7.860 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.311 8.454 6.178 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.425 8.285 6.013 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.152 10.223 7.422 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.765 9.033 8.324 1.00 0.00 H new ATOM 0 HE ARG A 10 1.803 8.294 8.902 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.194 11.446 8.881 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.156 12.072 10.225 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.027 9.105 10.619 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.755 10.750 11.204 1.00 0.00 H new ATOM 149 N ASP A 11 -0.336 3.528 6.627 1.00 0.00 N ATOM 150 CA ASP A 11 -0.314 2.163 7.132 1.00 0.00 C ATOM 151 C ASP A 11 0.064 1.207 6.006 1.00 0.00 C ATOM 152 O ASP A 11 0.320 0.025 6.222 1.00 0.00 O ATOM 153 CB ASP A 11 -1.688 1.808 7.718 1.00 0.00 C ATOM 154 CG ASP A 11 -1.706 0.465 8.421 1.00 0.00 C ATOM 155 OD1 ASP A 11 -0.713 0.123 9.102 1.00 0.00 O ATOM 156 OD2 ASP A 11 -2.737 -0.238 8.335 1.00 0.00 O ATOM 0 H ASP A 11 -1.212 3.790 6.174 1.00 0.00 H new ATOM 0 HA ASP A 11 0.430 2.074 7.923 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.987 2.584 8.422 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.427 1.802 6.917 1.00 0.00 H new ATOM 161 N CYS A 12 0.130 1.754 4.797 1.00 0.00 N ATOM 162 CA CYS A 12 0.457 0.975 3.611 1.00 0.00 C ATOM 163 C CYS A 12 1.927 1.098 3.238 1.00 0.00 C ATOM 164 O CYS A 12 2.445 0.287 2.474 1.00 0.00 O ATOM 165 CB CYS A 12 -0.398 1.433 2.435 1.00 0.00 C ATOM 166 SG CYS A 12 -2.162 1.051 2.608 1.00 0.00 S ATOM 0 H CYS A 12 -0.041 2.743 4.613 1.00 0.00 H new ATOM 0 HA CYS A 12 0.251 -0.070 3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.281 2.510 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.024 0.966 1.524 1.00 0.00 H new ATOM 171 N TYR A 13 2.603 2.104 3.780 1.00 0.00 N ATOM 172 CA TYR A 13 3.988 2.365 3.410 1.00 0.00 C ATOM 173 C TYR A 13 4.890 1.191 3.765 1.00 0.00 C ATOM 174 O TYR A 13 5.570 0.670 2.897 1.00 0.00 O ATOM 175 CB TYR A 13 4.511 3.644 4.062 1.00 0.00 C ATOM 176 CG TYR A 13 3.722 4.886 3.697 1.00 0.00 C ATOM 177 CD1 TYR A 13 3.052 4.983 2.481 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.655 5.968 4.566 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.337 6.118 2.146 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.943 7.106 4.237 1.00 0.00 C ATOM 181 CZ TYR A 13 2.285 7.176 3.027 1.00 0.00 C ATOM 182 OH TYR A 13 1.572 8.308 2.699 1.00 0.00 O ATOM 0 H TYR A 13 2.218 2.747 4.472 1.00 0.00 H new ATOM 0 HA TYR A 13 4.007 2.499 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.496 3.521 5.145 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.552 3.788 3.772 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.091 4.157 1.787 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.168 5.919 5.515 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.822 6.175 1.198 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.902 7.937 4.925 1.00 0.00 H new ATOM 0 HH TYR A 13 1.636 8.958 3.429 1.00 0.00 H new ATOM 192 N ARG A 14 4.881 0.761 5.022 1.00 0.00 N ATOM 193 CA ARG A 14 5.773 -0.313 5.460 1.00 0.00 C ATOM 194 C ARG A 14 5.663 -1.555 4.557 1.00 0.00 C ATOM 195 O ARG A 14 6.679 -2.006 4.030 1.00 0.00 O ATOM 196 CB ARG A 14 5.527 -0.666 6.935 1.00 0.00 C ATOM 197 CG ARG A 14 6.430 -1.774 7.471 1.00 0.00 C ATOM 198 CD ARG A 14 5.762 -3.138 7.385 1.00 0.00 C ATOM 199 NE ARG A 14 6.520 -4.178 8.082 1.00 0.00 N ATOM 200 CZ ARG A 14 6.021 -5.376 8.393 1.00 0.00 C ATOM 201 NH1 ARG A 14 4.787 -5.693 8.027 1.00 0.00 N ATOM 202 NH2 ARG A 14 6.750 -6.255 9.062 1.00 0.00 N ATOM 0 H ARG A 14 4.273 1.134 5.751 1.00 0.00 H new ATOM 0 HA ARG A 14 6.795 0.055 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.670 0.229 7.540 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.487 -0.969 7.056 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.362 -1.789 6.905 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.690 -1.561 8.508 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.760 -3.076 7.811 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.647 -3.417 6.338 1.00 0.00 H new ATOM 0 HE ARG A 14 7.485 -3.976 8.345 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.220 -5.022 7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.404 -6.608 8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.701 -6.019 9.344 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.360 -7.168 9.295 1.00 0.00 H new ATOM 216 N PRO A 15 4.452 -2.131 4.353 1.00 0.00 N ATOM 217 CA PRO A 15 4.281 -3.270 3.446 1.00 0.00 C ATOM 218 C PRO A 15 4.675 -2.932 2.008 1.00 0.00 C ATOM 219 O PRO A 15 5.606 -3.524 1.464 1.00 0.00 O ATOM 220 CB PRO A 15 2.781 -3.604 3.530 1.00 0.00 C ATOM 221 CG PRO A 15 2.136 -2.400 4.125 1.00 0.00 C ATOM 222 CD PRO A 15 3.176 -1.750 4.994 1.00 0.00 C ATOM 0 HA PRO A 15 4.922 -4.104 3.731 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.372 -3.821 2.543 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.610 -4.486 4.147 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.797 -1.716 3.347 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.259 -2.678 4.710 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.051 -0.668 5.027 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.121 -2.109 6.022 1.00 0.00 H new ATOM 230 N CYS A 16 3.999 -1.958 1.410 1.00 0.00 N ATOM 231 CA CYS A 16 4.181 -1.662 -0.008 1.00 0.00 C ATOM 232 C CYS A 16 5.614 -1.228 -0.322 1.00 0.00 C ATOM 233 O CYS A 16 6.174 -1.635 -1.344 1.00 0.00 O ATOM 234 CB CYS A 16 3.194 -0.589 -0.462 1.00 0.00 C ATOM 235 SG CYS A 16 1.446 -1.012 -0.156 1.00 0.00 S ATOM 0 H CYS A 16 3.321 -1.360 1.883 1.00 0.00 H new ATOM 0 HA CYS A 16 3.986 -2.582 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.426 0.344 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.333 -0.410 -1.528 1.00 0.00 H new ATOM 240 N GLN A 17 6.213 -0.429 0.557 1.00 0.00 N ATOM 241 CA GLN A 17 7.573 0.042 0.346 1.00 0.00 C ATOM 242 C GLN A 17 8.537 -1.129 0.409 1.00 0.00 C ATOM 243 O GLN A 17 9.391 -1.281 -0.455 1.00 0.00 O ATOM 244 CB GLN A 17 7.960 1.108 1.387 1.00 0.00 C ATOM 245 CG GLN A 17 9.288 1.798 1.093 1.00 0.00 C ATOM 246 CD GLN A 17 10.497 0.975 1.507 1.00 0.00 C ATOM 247 OE1 GLN A 17 10.464 0.255 2.507 1.00 0.00 O ATOM 248 NE2 GLN A 17 11.559 1.047 0.722 1.00 0.00 N ATOM 0 H GLN A 17 5.778 -0.097 1.418 1.00 0.00 H new ATOM 0 HA GLN A 17 7.628 0.502 -0.640 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.172 1.860 1.434 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.013 0.641 2.370 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.350 2.011 0.026 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.314 2.756 1.612 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.548 1.655 -0.097 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.389 0.495 0.936 1.00 0.00 H new ATOM 257 N LYS A 18 8.378 -1.969 1.421 1.00 0.00 N ATOM 258 CA LYS A 18 9.295 -3.075 1.632 1.00 0.00 C ATOM 259 C LYS A 18 9.178 -4.092 0.501 1.00 0.00 C ATOM 260 O LYS A 18 10.153 -4.753 0.135 1.00 0.00 O ATOM 261 CB LYS A 18 9.024 -3.743 2.976 1.00 0.00 C ATOM 262 CG LYS A 18 10.168 -4.622 3.443 1.00 0.00 C ATOM 263 CD LYS A 18 11.481 -3.850 3.446 1.00 0.00 C ATOM 264 CE LYS A 18 12.602 -4.642 4.090 1.00 0.00 C ATOM 265 NZ LYS A 18 12.323 -4.922 5.522 1.00 0.00 N ATOM 0 H LYS A 18 7.625 -1.905 2.106 1.00 0.00 H new ATOM 0 HA LYS A 18 10.311 -2.681 1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.834 -2.975 3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.118 -4.345 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.959 -4.996 4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.254 -5.491 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.756 -3.598 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.348 -2.909 3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.738 -5.582 3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.536 -4.088 4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.210 -5.167 6.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.907 -4.079 5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.657 -5.717 5.597 1.00 0.00 H new ATOM 279 N ARG A 19 7.979 -4.201 -0.058 1.00 0.00 N ATOM 280 CA ARG A 19 7.714 -5.143 -1.138 1.00 0.00 C ATOM 281 C ARG A 19 8.273 -4.641 -2.466 1.00 0.00 C ATOM 282 O ARG A 19 9.048 -5.335 -3.123 1.00 0.00 O ATOM 283 CB ARG A 19 6.207 -5.382 -1.283 1.00 0.00 C ATOM 284 CG ARG A 19 5.569 -6.047 -0.077 1.00 0.00 C ATOM 285 CD ARG A 19 4.058 -6.113 -0.225 1.00 0.00 C ATOM 286 NE ARG A 19 3.650 -6.827 -1.433 1.00 0.00 N ATOM 287 CZ ARG A 19 2.765 -7.817 -1.450 1.00 0.00 C ATOM 288 NH1 ARG A 19 2.235 -8.270 -0.320 1.00 0.00 N ATOM 289 NH2 ARG A 19 2.420 -8.357 -2.606 1.00 0.00 N ATOM 0 H ARG A 19 7.171 -3.645 0.221 1.00 0.00 H new ATOM 0 HA ARG A 19 8.211 -6.079 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.713 -4.427 -1.462 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.031 -6.001 -2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.970 -7.053 0.042 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.825 -5.493 0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.631 -6.607 0.648 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.653 -5.101 -0.249 1.00 0.00 H new ATOM 0 HE ARG A 19 4.071 -6.547 -2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.507 -7.857 0.572 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.556 -9.031 -0.344 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.833 -8.013 -3.473 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.741 -9.118 -2.631 1.00 0.00 H new ATOM 303 N THR A 20 7.891 -3.428 -2.842 1.00 0.00 N ATOM 304 CA THR A 20 8.190 -2.910 -4.172 1.00 0.00 C ATOM 305 C THR A 20 9.505 -2.134 -4.209 1.00 0.00 C ATOM 306 O THR A 20 10.227 -2.167 -5.207 1.00 0.00 O ATOM 307 CB THR A 20 7.051 -1.998 -4.668 1.00 0.00 C ATOM 308 OG1 THR A 20 6.944 -0.838 -3.829 1.00 0.00 O ATOM 309 CG2 THR A 20 5.725 -2.748 -4.664 1.00 0.00 C ATOM 0 H THR A 20 7.373 -2.783 -2.245 1.00 0.00 H new ATOM 0 HA THR A 20 8.286 -3.774 -4.829 1.00 0.00 H new ATOM 0 HB THR A 20 7.282 -1.688 -5.687 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.560 -1.094 -2.965 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.933 -2.088 -5.017 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.795 -3.615 -5.321 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.497 -3.079 -3.651 1.00 0.00 H new ATOM 317 N GLY A 21 9.814 -1.446 -3.120 1.00 0.00 N ATOM 318 CA GLY A 21 11.002 -0.617 -3.074 1.00 0.00 C ATOM 319 C GLY A 21 10.659 0.837 -2.815 1.00 0.00 C ATOM 320 O GLY A 21 11.424 1.565 -2.182 1.00 0.00 O ATOM 0 H GLY A 21 9.261 -1.447 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.669 -0.979 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.542 -0.702 -4.017 1.00 0.00 H new ATOM 324 N CYS A 22 9.492 1.253 -3.286 1.00 0.00 N ATOM 325 CA CYS A 22 9.051 2.631 -3.132 1.00 0.00 C ATOM 326 C CYS A 22 7.789 2.698 -2.271 1.00 0.00 C ATOM 327 O CYS A 22 6.922 1.827 -2.354 1.00 0.00 O ATOM 328 CB CYS A 22 8.808 3.264 -4.503 1.00 0.00 C ATOM 329 SG CYS A 22 10.309 3.415 -5.531 1.00 0.00 S ATOM 0 H CYS A 22 8.832 0.653 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 22 9.835 3.194 -2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.071 2.668 -5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.376 4.255 -4.362 1.00 0.00 H new ATOM 0 HG CYS A 22 10.001 3.959 -6.671 1.00 0.00 H new ATOM 334 N PRO A 23 7.669 3.742 -1.437 1.00 0.00 N ATOM 335 CA PRO A 23 6.588 3.862 -0.452 1.00 0.00 C ATOM 336 C PRO A 23 5.298 4.435 -1.029 1.00 0.00 C ATOM 337 O PRO A 23 4.371 4.761 -0.290 1.00 0.00 O ATOM 338 CB PRO A 23 7.183 4.824 0.567 1.00 0.00 C ATOM 339 CG PRO A 23 8.047 5.727 -0.245 1.00 0.00 C ATOM 340 CD PRO A 23 8.590 4.894 -1.378 1.00 0.00 C ATOM 0 HA PRO A 23 6.293 2.891 -0.053 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.406 5.381 1.090 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.761 4.295 1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.475 6.573 -0.625 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.857 6.136 0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.597 5.449 -2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.615 4.578 -1.187 1.00 0.00 H new ATOM 348 N ASN A 24 5.253 4.576 -2.341 1.00 0.00 N ATOM 349 CA ASN A 24 4.045 5.044 -3.016 1.00 0.00 C ATOM 350 C ASN A 24 2.918 4.033 -2.852 1.00 0.00 C ATOM 351 O ASN A 24 2.928 2.968 -3.475 1.00 0.00 O ATOM 352 CB ASN A 24 4.312 5.288 -4.502 1.00 0.00 C ATOM 353 CG ASN A 24 5.299 6.412 -4.745 1.00 0.00 C ATOM 354 OD1 ASN A 24 5.377 7.370 -3.977 1.00 0.00 O ATOM 355 ND2 ASN A 24 6.070 6.294 -5.814 1.00 0.00 N ATOM 0 H ASN A 24 6.035 4.375 -2.964 1.00 0.00 H new ATOM 0 HA ASN A 24 3.746 5.986 -2.557 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.693 4.372 -4.953 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.372 5.522 -5.002 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.761 7.014 -6.026 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.973 5.483 -6.426 1.00 0.00 H new ATOM 362 N ALA A 25 1.955 4.367 -2.003 1.00 0.00 N ATOM 363 CA ALA A 25 0.835 3.487 -1.713 1.00 0.00 C ATOM 364 C ALA A 25 -0.323 4.272 -1.123 1.00 0.00 C ATOM 365 O ALA A 25 -0.115 5.224 -0.369 1.00 0.00 O ATOM 366 CB ALA A 25 1.253 2.401 -0.743 1.00 0.00 C ATOM 0 H ALA A 25 1.930 5.253 -1.498 1.00 0.00 H new ATOM 0 HA ALA A 25 0.515 3.029 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.403 1.751 -0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.061 1.814 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.596 2.856 0.186 1.00 0.00 H new ATOM 372 N LYS A 26 -1.541 3.873 -1.456 1.00 0.00 N ATOM 373 CA LYS A 26 -2.721 4.523 -0.917 1.00 0.00 C ATOM 374 C LYS A 26 -3.739 3.496 -0.451 1.00 0.00 C ATOM 375 O LYS A 26 -3.901 2.444 -1.062 1.00 0.00 O ATOM 376 CB LYS A 26 -3.331 5.466 -1.952 1.00 0.00 C ATOM 377 CG LYS A 26 -2.402 6.608 -2.326 1.00 0.00 C ATOM 378 CD LYS A 26 -3.105 7.670 -3.143 1.00 0.00 C ATOM 379 CE LYS A 26 -2.176 8.838 -3.411 1.00 0.00 C ATOM 380 NZ LYS A 26 -1.133 8.508 -4.417 1.00 0.00 N ATOM 0 H LYS A 26 -1.736 3.103 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.422 5.114 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.583 4.900 -2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.263 5.875 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.998 7.058 -1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.557 6.216 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.445 7.245 -4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.991 8.018 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.759 9.690 -3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.697 9.140 -2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.532 9.341 -4.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.548 7.723 -4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.588 8.229 -5.310 1.00 0.00 H new ATOM 394 N CYS A 27 -4.419 3.812 0.632 1.00 0.00 N ATOM 395 CA CYS A 27 -5.366 2.895 1.244 1.00 0.00 C ATOM 396 C CYS A 27 -6.765 3.154 0.693 1.00 0.00 C ATOM 397 O CYS A 27 -7.535 3.928 1.261 1.00 0.00 O ATOM 398 CB CYS A 27 -5.345 3.074 2.766 1.00 0.00 C ATOM 399 SG CYS A 27 -6.331 1.862 3.706 1.00 0.00 S ATOM 0 H CYS A 27 -4.333 4.707 1.113 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.085 1.869 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.311 3.020 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.707 4.074 3.003 1.00 0.00 H new ATOM 404 N ILE A 28 -7.077 2.528 -0.432 1.00 0.00 N ATOM 405 CA ILE A 28 -8.367 2.719 -1.075 1.00 0.00 C ATOM 406 C ILE A 28 -9.175 1.426 -1.015 1.00 0.00 C ATOM 407 O ILE A 28 -8.634 0.341 -1.216 1.00 0.00 O ATOM 408 CB ILE A 28 -8.209 3.187 -2.545 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.571 3.491 -3.174 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.465 2.149 -3.373 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.313 4.628 -2.502 1.00 0.00 C ATOM 0 H ILE A 28 -6.454 1.883 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.899 3.502 -0.535 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.621 4.105 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.429 3.734 -4.227 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.188 2.593 -3.135 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.369 2.503 -4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.473 1.989 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.020 1.211 -3.364 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.269 4.785 -3.002 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.488 4.380 -1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.717 5.539 -2.564 1.00 0.00 H new ATOM 423 N ASN A 29 -10.463 1.552 -0.702 1.00 0.00 N ATOM 424 CA ASN A 29 -11.352 0.394 -0.575 1.00 0.00 C ATOM 425 C ASN A 29 -10.858 -0.542 0.520 1.00 0.00 C ATOM 426 O ASN A 29 -11.067 -1.755 0.450 1.00 0.00 O ATOM 427 CB ASN A 29 -11.448 -0.371 -1.901 1.00 0.00 C ATOM 428 CG ASN A 29 -12.003 0.472 -3.028 1.00 0.00 C ATOM 429 OD1 ASN A 29 -12.846 1.342 -2.812 1.00 0.00 O ATOM 430 ND2 ASN A 29 -11.525 0.227 -4.237 1.00 0.00 N ATOM 0 H ASN A 29 -10.918 2.449 -0.530 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.343 0.763 -0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.458 -0.733 -2.178 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.081 -1.248 -1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.855 0.769 -5.035 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.827 -0.504 -4.371 1.00 0.00 H new ATOM 437 N LYS A 30 -10.181 0.038 1.518 1.00 0.00 N ATOM 438 CA LYS A 30 -9.602 -0.719 2.629 1.00 0.00 C ATOM 439 C LYS A 30 -8.448 -1.606 2.171 1.00 0.00 C ATOM 440 O LYS A 30 -7.948 -2.433 2.933 1.00 0.00 O ATOM 441 CB LYS A 30 -10.678 -1.553 3.331 1.00 0.00 C ATOM 442 CG LYS A 30 -11.174 -0.933 4.623 1.00 0.00 C ATOM 443 CD LYS A 30 -10.143 -1.090 5.728 1.00 0.00 C ATOM 444 CE LYS A 30 -10.465 -0.211 6.922 1.00 0.00 C ATOM 445 NZ LYS A 30 -9.423 -0.311 7.977 1.00 0.00 N ATOM 0 H LYS A 30 -10.020 1.044 1.576 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.198 0.001 3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.522 -1.688 2.654 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.278 -2.545 3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.387 0.124 4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.109 -1.405 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.103 -2.133 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.155 -0.835 5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.555 0.825 6.597 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.431 -0.500 7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.595 0.412 8.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.458 -1.255 8.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.485 -0.160 7.554 1.00 0.00 H new ATOM 459 N THR A 31 -8.015 -1.416 0.937 1.00 0.00 N ATOM 460 CA THR A 31 -6.924 -2.195 0.386 1.00 0.00 C ATOM 461 C THR A 31 -5.783 -1.286 -0.048 1.00 0.00 C ATOM 462 O THR A 31 -5.993 -0.310 -0.772 1.00 0.00 O ATOM 463 CB THR A 31 -7.390 -3.047 -0.813 1.00 0.00 C ATOM 464 OG1 THR A 31 -8.053 -2.222 -1.787 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.328 -4.160 -0.359 1.00 0.00 C ATOM 0 H THR A 31 -8.406 -0.725 0.296 1.00 0.00 H new ATOM 0 HA THR A 31 -6.573 -2.865 1.171 1.00 0.00 H new ATOM 0 HB THR A 31 -6.507 -3.498 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.977 -1.281 -1.525 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.642 -4.746 -1.223 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.810 -4.807 0.349 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.204 -3.724 0.122 1.00 0.00 H new ATOM 473 N CYS A 32 -4.589 -1.588 0.427 1.00 0.00 N ATOM 474 CA CYS A 32 -3.402 -0.855 0.029 1.00 0.00 C ATOM 475 C CYS A 32 -3.165 -0.986 -1.463 1.00 0.00 C ATOM 476 O CYS A 32 -2.976 -2.085 -1.980 1.00 0.00 O ATOM 477 CB CYS A 32 -2.177 -1.360 0.786 1.00 0.00 C ATOM 478 SG CYS A 32 -2.192 -0.976 2.563 1.00 0.00 S ATOM 0 H CYS A 32 -4.415 -2.341 1.093 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.562 0.195 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.105 -2.440 0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.283 -0.926 0.339 1.00 0.00 H new ATOM 483 N LYS A 33 -3.180 0.136 -2.149 1.00 0.00 N ATOM 484 CA LYS A 33 -2.863 0.168 -3.554 1.00 0.00 C ATOM 485 C LYS A 33 -1.410 0.581 -3.688 1.00 0.00 C ATOM 486 O LYS A 33 -1.097 1.760 -3.854 1.00 0.00 O ATOM 487 CB LYS A 33 -3.782 1.153 -4.285 1.00 0.00 C ATOM 488 CG LYS A 33 -4.163 0.727 -5.697 1.00 0.00 C ATOM 489 CD LYS A 33 -2.967 0.680 -6.639 1.00 0.00 C ATOM 490 CE LYS A 33 -3.383 0.216 -8.027 1.00 0.00 C ATOM 491 NZ LYS A 33 -2.240 0.166 -8.974 1.00 0.00 N ATOM 0 H LYS A 33 -3.411 1.045 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.015 -0.813 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.692 1.285 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.290 2.124 -4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.631 -0.257 -5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.906 1.420 -6.093 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.512 1.668 -6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.210 0.006 -6.238 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.836 -0.773 -7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.146 0.889 -8.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.574 -0.156 -9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.822 1.114 -9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.522 -0.496 -8.617 1.00 0.00 H new ATOM 505 N CYS A 34 -0.527 -0.395 -3.532 1.00 0.00 N ATOM 506 CA CYS A 34 0.905 -0.166 -3.625 1.00 0.00 C ATOM 507 C CYS A 34 1.287 0.162 -5.058 1.00 0.00 C ATOM 508 O CYS A 34 1.434 -0.737 -5.888 1.00 0.00 O ATOM 509 CB CYS A 34 1.676 -1.405 -3.159 1.00 0.00 C ATOM 510 SG CYS A 34 0.964 -2.234 -1.699 1.00 0.00 S ATOM 0 H CYS A 34 -0.783 -1.363 -3.338 1.00 0.00 H new ATOM 0 HA CYS A 34 1.163 0.674 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.721 -2.120 -3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.702 -1.115 -2.932 1.00 0.00 H new ATOM 515 N TYR A 35 1.428 1.446 -5.349 1.00 0.00 N ATOM 516 CA TYR A 35 1.799 1.889 -6.682 1.00 0.00 C ATOM 517 C TYR A 35 3.228 1.468 -6.990 1.00 0.00 C ATOM 518 O TYR A 35 3.534 1.022 -8.095 1.00 0.00 O ATOM 519 CB TYR A 35 1.650 3.409 -6.805 1.00 0.00 C ATOM 520 CG TYR A 35 0.223 3.897 -6.656 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.631 3.940 -7.749 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.270 4.312 -5.424 1.00 0.00 C ATOM 523 CE1 TYR A 35 -1.935 4.383 -7.621 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.573 4.755 -5.288 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.400 4.789 -6.389 1.00 0.00 C ATOM 526 OH TYR A 35 -3.697 5.230 -6.257 1.00 0.00 O ATOM 0 H TYR A 35 1.290 2.201 -4.677 1.00 0.00 H new ATOM 0 HA TYR A 35 1.131 1.422 -7.405 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.269 3.888 -6.047 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.033 3.725 -7.775 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.271 3.622 -8.716 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.376 4.288 -4.559 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.586 4.411 -8.483 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.940 5.073 -4.323 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.865 5.478 -5.324 1.00 0.00 H new