USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 32 TYR OH : rot -177:sc= 0.666 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.593 K(o=1.3,f=-1.4!) USER MOD Single : A 1 THR N :NH3+ -120:sc= 0.0631 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.242 USER MOD Single : A 2 GLN : amide:sc= -0.364 K(o=-0.36,f=-2) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00146 USER MOD Single : A 4 HIS : no HD1:sc= 0.314 K(o=0.31,f=-3.4!) USER MOD Single : A 7 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.62) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -19:sc= 1.45 USER MOD Single : A 17 THR OG1 : rot 159:sc= 1.13 USER MOD Single : A 21 SER OG : rot 49:sc= 0.921 USER MOD Single : A 23 THR OG1 : rot -46:sc= 0.725 USER MOD Single : A 24 THR OG1 : rot -161:sc= 1.79 USER MOD Single : A 26 GLN : amide:sc= -0.0374 X(o=-0.037,f=-0.15) USER MOD Single : A 29 ASN : amide:sc= 0.568 K(o=0.57,f=-3.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 41:sc= 0.752 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.594 -12.872 -9.749 1.00 0.00 N ATOM 2 CA THR A 1 -2.369 -11.663 -10.187 1.00 0.00 C ATOM 3 C THR A 1 -1.463 -10.435 -10.477 1.00 0.00 C ATOM 4 O THR A 1 -0.258 -10.636 -10.602 1.00 0.00 O ATOM 5 CB THR A 1 -3.501 -11.342 -9.182 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.394 -10.385 -9.713 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.968 -10.819 -7.852 1.00 0.00 C ATOM 0 H1 THR A 1 -1.758 -13.651 -10.418 1.00 0.00 H new ATOM 0 H2 THR A 1 -0.580 -12.644 -9.725 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.907 -13.160 -8.800 1.00 0.00 H new ATOM 0 HA THR A 1 -2.835 -11.907 -11.142 1.00 0.00 H new ATOM 0 HB THR A 1 -4.021 -12.283 -9.004 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.101 -10.200 -9.060 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.802 -10.609 -7.183 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.320 -11.569 -7.399 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.400 -9.904 -8.022 1.00 0.00 H new ATOM 17 N GLN A 2 -1.993 -9.213 -10.583 1.00 0.00 N ATOM 18 CA GLN A 2 -1.247 -7.959 -10.803 1.00 0.00 C ATOM 19 C GLN A 2 -1.333 -6.991 -9.583 1.00 0.00 C ATOM 20 O GLN A 2 -2.185 -7.152 -8.708 1.00 0.00 O ATOM 21 CB GLN A 2 -1.750 -7.319 -12.119 1.00 0.00 C ATOM 22 CG GLN A 2 -1.193 -7.988 -13.398 1.00 0.00 C ATOM 23 CD GLN A 2 -1.708 -9.390 -13.743 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.678 -9.902 -13.203 1.00 0.00 O ATOM 25 NE2 GLN A 2 -1.062 -10.073 -14.672 1.00 0.00 N ATOM 0 H GLN A 2 -2.999 -9.058 -10.515 1.00 0.00 H new ATOM 0 HA GLN A 2 -0.184 -8.180 -10.900 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.839 -7.367 -12.141 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -1.477 -6.264 -12.125 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.409 -7.333 -14.242 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.108 -8.041 -13.305 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.250 -9.663 -15.134 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.375 -11.010 -14.927 1.00 0.00 H new ATOM 34 N SER A 3 -0.451 -5.986 -9.509 1.00 0.00 N ATOM 35 CA SER A 3 -0.371 -4.991 -8.419 1.00 0.00 C ATOM 36 C SER A 3 -1.359 -3.804 -8.577 1.00 0.00 C ATOM 37 O SER A 3 -1.003 -2.659 -8.319 1.00 0.00 O ATOM 38 CB SER A 3 1.086 -4.493 -8.337 1.00 0.00 C ATOM 39 OG SER A 3 1.449 -3.878 -9.567 1.00 0.00 O ATOM 0 H SER A 3 0.254 -5.833 -10.230 1.00 0.00 H new ATOM 0 HA SER A 3 -0.671 -5.480 -7.492 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.193 -3.782 -7.518 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.755 -5.327 -8.124 1.00 0.00 H new ATOM 0 HG SER A 3 2.375 -3.560 -9.513 1.00 0.00 H new ATOM 45 N HIS A 4 -2.618 -4.066 -8.965 1.00 0.00 N ATOM 46 CA HIS A 4 -3.664 -3.083 -9.335 1.00 0.00 C ATOM 47 C HIS A 4 -3.546 -1.626 -8.795 1.00 0.00 C ATOM 48 O HIS A 4 -3.636 -0.673 -9.568 1.00 0.00 O ATOM 49 CB HIS A 4 -5.043 -3.667 -8.976 1.00 0.00 C ATOM 50 CG HIS A 4 -5.505 -4.824 -9.833 1.00 0.00 C ATOM 51 ND1 HIS A 4 -4.742 -5.981 -9.976 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.664 -4.972 -10.550 1.00 0.00 C ATOM 53 CE1 HIS A 4 -5.459 -6.774 -10.774 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.628 -6.222 -11.133 1.00 0.00 N ATOM 0 H HIS A 4 -2.959 -5.025 -9.035 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.517 -2.944 -10.406 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.020 -3.995 -7.937 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.784 -2.870 -9.043 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.458 -4.245 -10.642 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.134 -7.753 -11.096 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.348 -6.643 -11.721 1.00 0.00 H new ATOM 62 N ALA A 5 -3.416 -1.453 -7.474 1.00 0.00 N ATOM 63 CA ALA A 5 -3.361 -0.159 -6.776 1.00 0.00 C ATOM 64 C ALA A 5 -2.015 0.048 -6.040 1.00 0.00 C ATOM 65 O ALA A 5 -1.786 -0.505 -4.966 1.00 0.00 O ATOM 66 CB ALA A 5 -4.572 -0.064 -5.841 1.00 0.00 C ATOM 0 H ALA A 5 -3.343 -2.243 -6.834 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.411 0.653 -7.501 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.550 0.889 -5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.489 -0.134 -6.425 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.539 -0.880 -5.119 1.00 0.00 H new ATOM 72 N GLY A 6 -1.113 0.835 -6.642 1.00 0.00 N ATOM 73 CA GLY A 6 0.257 1.075 -6.172 1.00 0.00 C ATOM 74 C GLY A 6 0.394 1.405 -4.672 1.00 0.00 C ATOM 75 O GLY A 6 1.077 0.695 -3.944 1.00 0.00 O ATOM 0 H GLY A 6 -1.326 1.341 -7.502 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.857 0.191 -6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.682 1.897 -6.748 1.00 0.00 H new ATOM 79 N GLN A 7 -0.238 2.478 -4.185 1.00 0.00 N ATOM 80 CA GLN A 7 -0.249 2.815 -2.752 1.00 0.00 C ATOM 81 C GLN A 7 -1.230 1.913 -1.946 1.00 0.00 C ATOM 82 O GLN A 7 -2.440 2.011 -2.115 1.00 0.00 O ATOM 83 CB GLN A 7 -0.523 4.322 -2.587 1.00 0.00 C ATOM 84 CG GLN A 7 -0.150 4.805 -1.171 1.00 0.00 C ATOM 85 CD GLN A 7 -0.449 6.276 -0.899 1.00 0.00 C ATOM 86 OE1 GLN A 7 -0.810 7.051 -1.768 1.00 0.00 O ATOM 87 NE2 GLN A 7 -0.300 6.708 0.338 1.00 0.00 N ATOM 0 H GLN A 7 -0.755 3.137 -4.768 1.00 0.00 H new ATOM 0 HA GLN A 7 0.732 2.606 -2.325 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.049 4.881 -3.327 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.577 4.526 -2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.687 4.198 -0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.914 4.629 -1.010 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.002 6.065 1.070 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.487 7.685 0.563 1.00 0.00 H new ATOM 96 N CYS A 8 -0.719 1.034 -1.073 1.00 0.00 N ATOM 97 CA CYS A 8 -1.473 -0.021 -0.365 1.00 0.00 C ATOM 98 C CYS A 8 -2.604 0.489 0.579 1.00 0.00 C ATOM 99 O CYS A 8 -3.746 0.041 0.491 1.00 0.00 O ATOM 100 CB CYS A 8 -0.471 -0.915 0.392 1.00 0.00 C ATOM 101 SG CYS A 8 -1.217 -2.289 1.304 1.00 0.00 S ATOM 0 H CYS A 8 0.271 1.035 -0.828 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.009 -0.589 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.246 -1.319 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.090 -0.296 1.091 1.00 0.00 H new ATOM 106 N GLY A 9 -2.255 1.357 1.540 1.00 0.00 N ATOM 107 CA GLY A 9 -3.177 1.892 2.565 1.00 0.00 C ATOM 108 C GLY A 9 -2.469 2.515 3.787 1.00 0.00 C ATOM 109 O GLY A 9 -2.678 2.097 4.923 1.00 0.00 O ATOM 0 H GLY A 9 -1.305 1.717 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.816 2.646 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.829 1.088 2.907 1.00 0.00 H new ATOM 113 N GLY A 10 -1.574 3.481 3.549 1.00 0.00 N ATOM 114 CA GLY A 10 -0.625 4.017 4.541 1.00 0.00 C ATOM 115 C GLY A 10 -1.201 4.892 5.675 1.00 0.00 C ATOM 116 O GLY A 10 -2.367 5.276 5.669 1.00 0.00 O ATOM 0 H GLY A 10 -1.485 3.926 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.103 3.176 4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.123 4.605 4.009 1.00 0.00 H new ATOM 120 N ILE A 11 -0.362 5.276 6.645 1.00 0.00 N ATOM 121 CA ILE A 11 -0.717 6.217 7.729 1.00 0.00 C ATOM 122 C ILE A 11 -1.175 7.587 7.160 1.00 0.00 C ATOM 123 O ILE A 11 -0.401 8.278 6.498 1.00 0.00 O ATOM 124 CB ILE A 11 0.463 6.355 8.722 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.852 4.978 9.305 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.146 7.341 9.863 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.096 5.023 10.202 1.00 0.00 C ATOM 0 H ILE A 11 0.599 4.940 6.705 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.567 5.814 8.280 1.00 0.00 H new ATOM 0 HB ILE A 11 1.307 6.756 8.161 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.013 4.586 9.880 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.030 4.282 8.485 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.001 7.407 10.535 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.063 8.326 9.445 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.725 6.989 10.417 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.311 4.022 10.576 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.947 5.385 9.626 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.915 5.693 11.042 1.00 0.00 H new ATOM 139 N GLY A 12 -2.445 7.958 7.365 1.00 0.00 N ATOM 140 CA GLY A 12 -3.098 9.117 6.732 1.00 0.00 C ATOM 141 C GLY A 12 -3.979 8.694 5.541 1.00 0.00 C ATOM 142 O GLY A 12 -5.202 8.811 5.583 1.00 0.00 O ATOM 0 H GLY A 12 -3.066 7.448 7.993 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.709 9.638 7.469 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.339 9.821 6.391 1.00 0.00 H new ATOM 146 N TYR A 13 -3.364 8.121 4.500 1.00 0.00 N ATOM 147 CA TYR A 13 -4.034 7.388 3.404 1.00 0.00 C ATOM 148 C TYR A 13 -4.611 6.017 3.878 1.00 0.00 C ATOM 149 O TYR A 13 -4.361 4.962 3.299 1.00 0.00 O ATOM 150 CB TYR A 13 -3.010 7.282 2.255 1.00 0.00 C ATOM 151 CG TYR A 13 -3.535 6.789 0.913 1.00 0.00 C ATOM 152 CD1 TYR A 13 -4.073 7.705 -0.024 1.00 0.00 C ATOM 153 CD2 TYR A 13 -3.320 5.448 0.523 1.00 0.00 C ATOM 154 CE1 TYR A 13 -4.390 7.278 -1.332 1.00 0.00 C ATOM 155 CE2 TYR A 13 -3.629 5.031 -0.786 1.00 0.00 C ATOM 156 CZ TYR A 13 -4.166 5.942 -1.709 1.00 0.00 C ATOM 157 OH TYR A 13 -4.473 5.521 -2.963 1.00 0.00 O ATOM 0 H TYR A 13 -2.351 8.152 4.388 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.916 7.921 3.050 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.564 8.265 2.105 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.210 6.614 2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.241 8.733 0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.917 4.740 1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.804 7.977 -2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.452 4.007 -1.081 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.253 4.570 -3.052 1.00 0.00 H new ATOM 167 N SER A 14 -5.376 6.031 4.974 1.00 0.00 N ATOM 168 CA SER A 14 -5.699 4.852 5.794 1.00 0.00 C ATOM 169 C SER A 14 -7.081 4.240 5.467 1.00 0.00 C ATOM 170 O SER A 14 -8.010 4.338 6.268 1.00 0.00 O ATOM 171 CB SER A 14 -5.568 5.229 7.290 1.00 0.00 C ATOM 172 OG SER A 14 -4.274 5.737 7.598 1.00 0.00 O ATOM 0 H SER A 14 -5.802 6.887 5.328 1.00 0.00 H new ATOM 0 HA SER A 14 -4.984 4.065 5.554 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.321 5.975 7.544 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.769 4.352 7.905 1.00 0.00 H new ATOM 0 HG SER A 14 -3.644 5.475 6.895 1.00 0.00 H new ATOM 178 N GLY A 15 -7.230 3.583 4.309 1.00 0.00 N ATOM 179 CA GLY A 15 -8.474 2.880 3.942 1.00 0.00 C ATOM 180 C GLY A 15 -8.410 1.934 2.717 1.00 0.00 C ATOM 181 O GLY A 15 -7.326 1.703 2.174 1.00 0.00 O ATOM 0 H GLY A 15 -6.498 3.522 3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.801 2.298 4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.243 3.629 3.753 1.00 0.00 H new ATOM 185 N PRO A 16 -9.565 1.364 2.291 1.00 0.00 N ATOM 186 CA PRO A 16 -9.690 0.385 1.195 1.00 0.00 C ATOM 187 C PRO A 16 -9.248 0.899 -0.198 1.00 0.00 C ATOM 188 O PRO A 16 -10.053 1.101 -1.103 1.00 0.00 O ATOM 189 CB PRO A 16 -11.148 -0.125 1.244 1.00 0.00 C ATOM 190 CG PRO A 16 -11.573 0.165 2.681 1.00 0.00 C ATOM 191 CD PRO A 16 -10.847 1.476 2.979 1.00 0.00 C ATOM 0 HA PRO A 16 -8.986 -0.433 1.348 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.781 0.395 0.525 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.210 -1.188 1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.654 0.270 2.772 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.271 -0.631 3.362 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.415 2.333 2.617 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.708 1.615 4.051 1.00 0.00 H new ATOM 199 N THR A 17 -7.936 1.070 -0.361 1.00 0.00 N ATOM 200 CA THR A 17 -7.204 1.502 -1.575 1.00 0.00 C ATOM 201 C THR A 17 -6.255 0.420 -2.136 1.00 0.00 C ATOM 202 O THR A 17 -5.369 0.701 -2.937 1.00 0.00 O ATOM 203 CB THR A 17 -6.408 2.786 -1.261 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.515 2.601 -0.178 1.00 0.00 O ATOM 205 CG2 THR A 17 -7.347 3.946 -0.917 1.00 0.00 C ATOM 0 H THR A 17 -7.294 0.898 0.413 1.00 0.00 H new ATOM 0 HA THR A 17 -7.950 1.689 -2.348 1.00 0.00 H new ATOM 0 HB THR A 17 -5.838 3.021 -2.160 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.814 3.286 -0.211 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.759 4.838 -0.700 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.007 4.143 -1.762 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.944 3.684 -0.044 1.00 0.00 H new ATOM 213 N VAL A 18 -6.453 -0.832 -1.719 1.00 0.00 N ATOM 214 CA VAL A 18 -5.496 -1.940 -1.817 1.00 0.00 C ATOM 215 C VAL A 18 -5.457 -2.662 -3.186 1.00 0.00 C ATOM 216 O VAL A 18 -6.462 -2.779 -3.888 1.00 0.00 O ATOM 217 CB VAL A 18 -5.793 -2.910 -0.651 1.00 0.00 C ATOM 218 CG1 VAL A 18 -7.152 -3.623 -0.799 1.00 0.00 C ATOM 219 CG2 VAL A 18 -4.678 -3.946 -0.444 1.00 0.00 C ATOM 0 H VAL A 18 -7.329 -1.117 -1.281 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.491 -1.524 -1.740 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.838 -2.279 0.236 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.307 -4.291 0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.951 -2.882 -0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.161 -4.201 -1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.939 -4.601 0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.560 -4.540 -1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.742 -3.434 -0.222 1.00 0.00 H new ATOM 229 N CYS A 19 -4.285 -3.193 -3.555 1.00 0.00 N ATOM 230 CA CYS A 19 -4.105 -4.081 -4.711 1.00 0.00 C ATOM 231 C CYS A 19 -4.790 -5.470 -4.557 1.00 0.00 C ATOM 232 O CYS A 19 -5.375 -5.798 -3.526 1.00 0.00 O ATOM 233 CB CYS A 19 -2.596 -4.204 -4.986 1.00 0.00 C ATOM 234 SG CYS A 19 -1.658 -5.040 -3.682 1.00 0.00 S ATOM 0 H CYS A 19 -3.418 -3.014 -3.049 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.611 -3.636 -5.567 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.453 -4.745 -5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.183 -3.205 -5.129 1.00 0.00 H new ATOM 239 N ALA A 20 -4.702 -6.317 -5.592 1.00 0.00 N ATOM 240 CA ALA A 20 -5.243 -7.686 -5.577 1.00 0.00 C ATOM 241 C ALA A 20 -4.478 -8.679 -4.648 1.00 0.00 C ATOM 242 O ALA A 20 -3.776 -8.289 -3.717 1.00 0.00 O ATOM 243 CB ALA A 20 -5.349 -8.156 -7.039 1.00 0.00 C ATOM 0 H ALA A 20 -4.249 -6.070 -6.472 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.232 -7.671 -5.120 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.748 -9.170 -7.067 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.014 -7.489 -7.588 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.361 -8.142 -7.498 1.00 0.00 H new ATOM 249 N SER A 21 -4.604 -9.994 -4.891 1.00 0.00 N ATOM 250 CA SER A 21 -3.988 -11.077 -4.100 1.00 0.00 C ATOM 251 C SER A 21 -2.440 -11.140 -4.205 1.00 0.00 C ATOM 252 O SER A 21 -1.874 -12.082 -4.762 1.00 0.00 O ATOM 253 CB SER A 21 -4.648 -12.423 -4.466 1.00 0.00 C ATOM 254 OG SER A 21 -4.199 -12.881 -5.734 1.00 0.00 O ATOM 0 H SER A 21 -5.157 -10.347 -5.672 1.00 0.00 H new ATOM 0 HA SER A 21 -4.178 -10.853 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.415 -13.166 -3.703 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.732 -12.309 -4.479 1.00 0.00 H new ATOM 0 HG SER A 21 -3.221 -12.836 -5.770 1.00 0.00 H new ATOM 260 N GLY A 22 -1.768 -10.123 -3.671 1.00 0.00 N ATOM 261 CA GLY A 22 -0.309 -9.966 -3.597 1.00 0.00 C ATOM 262 C GLY A 22 0.182 -9.708 -2.164 1.00 0.00 C ATOM 263 O GLY A 22 1.122 -10.332 -1.685 1.00 0.00 O ATOM 0 H GLY A 22 -2.256 -9.332 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.170 -10.864 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.003 -9.139 -4.237 1.00 0.00 H new ATOM 267 N THR A 23 -0.485 -8.771 -1.482 1.00 0.00 N ATOM 268 CA THR A 23 -0.243 -8.335 -0.094 1.00 0.00 C ATOM 269 C THR A 23 1.213 -7.966 0.272 1.00 0.00 C ATOM 270 O THR A 23 1.567 -7.942 1.450 1.00 0.00 O ATOM 271 CB THR A 23 -0.880 -9.290 0.943 1.00 0.00 C ATOM 272 OG1 THR A 23 -0.946 -8.644 2.196 1.00 0.00 O ATOM 273 CG2 THR A 23 -0.126 -10.609 1.155 1.00 0.00 C ATOM 0 H THR A 23 -1.259 -8.261 -1.908 1.00 0.00 H new ATOM 0 HA THR A 23 -0.762 -7.378 -0.046 1.00 0.00 H new ATOM 0 HB THR A 23 -1.861 -9.536 0.536 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.089 -8.207 2.384 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.648 -11.211 1.899 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.078 -11.156 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.885 -10.398 1.504 1.00 0.00 H new ATOM 281 N THR A 24 2.049 -7.580 -0.700 1.00 0.00 N ATOM 282 CA THR A 24 3.440 -7.109 -0.512 1.00 0.00 C ATOM 283 C THR A 24 3.501 -5.664 0.031 1.00 0.00 C ATOM 284 O THR A 24 4.288 -4.834 -0.418 1.00 0.00 O ATOM 285 CB THR A 24 4.217 -7.262 -1.839 1.00 0.00 C ATOM 286 OG1 THR A 24 3.554 -6.570 -2.880 1.00 0.00 O ATOM 287 CG2 THR A 24 4.321 -8.736 -2.255 1.00 0.00 C ATOM 0 H THR A 24 1.770 -7.585 -1.681 1.00 0.00 H new ATOM 0 HA THR A 24 3.916 -7.730 0.247 1.00 0.00 H new ATOM 0 HB THR A 24 5.214 -6.852 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.865 -6.906 -3.746 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.873 -8.812 -3.192 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.843 -9.297 -1.480 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.321 -9.148 -2.389 1.00 0.00 H new ATOM 295 N CYS A 25 2.669 -5.384 1.044 1.00 0.00 N ATOM 296 CA CYS A 25 2.270 -4.067 1.547 1.00 0.00 C ATOM 297 C CYS A 25 3.416 -3.356 2.302 1.00 0.00 C ATOM 298 O CYS A 25 3.424 -3.247 3.525 1.00 0.00 O ATOM 299 CB CYS A 25 0.996 -4.270 2.389 1.00 0.00 C ATOM 300 SG CYS A 25 0.136 -2.768 2.913 1.00 0.00 S ATOM 0 H CYS A 25 2.224 -6.134 1.573 1.00 0.00 H new ATOM 0 HA CYS A 25 2.048 -3.388 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.299 -4.881 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.261 -4.841 3.279 1.00 0.00 H new ATOM 305 N GLN A 26 4.414 -2.910 1.541 1.00 0.00 N ATOM 306 CA GLN A 26 5.661 -2.280 1.989 1.00 0.00 C ATOM 307 C GLN A 26 5.497 -0.797 2.402 1.00 0.00 C ATOM 308 O GLN A 26 4.407 -0.223 2.346 1.00 0.00 O ATOM 309 CB GLN A 26 6.731 -2.472 0.878 1.00 0.00 C ATOM 310 CG GLN A 26 7.965 -3.266 1.348 1.00 0.00 C ATOM 311 CD GLN A 26 7.631 -4.586 2.040 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.216 -4.945 3.049 1.00 0.00 O ATOM 313 NE2 GLN A 26 6.659 -5.328 1.546 1.00 0.00 N ATOM 0 H GLN A 26 4.373 -2.983 0.524 1.00 0.00 H new ATOM 0 HA GLN A 26 5.986 -2.773 2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.277 -2.988 0.032 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.052 -1.494 0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.602 -3.470 0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.544 -2.646 2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.168 -5.030 0.703 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.398 -6.200 2.007 1.00 0.00 H new ATOM 322 N VAL A 27 6.605 -0.154 2.792 1.00 0.00 N ATOM 323 CA VAL A 27 6.668 1.271 3.165 1.00 0.00 C ATOM 324 C VAL A 27 8.018 1.931 2.798 1.00 0.00 C ATOM 325 O VAL A 27 9.069 1.311 2.939 1.00 0.00 O ATOM 326 CB VAL A 27 6.321 1.449 4.664 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.470 1.022 5.597 1.00 0.00 C ATOM 328 CG2 VAL A 27 5.934 2.902 4.976 1.00 0.00 C ATOM 0 H VAL A 27 7.509 -0.621 2.860 1.00 0.00 H new ATOM 0 HA VAL A 27 5.918 1.797 2.574 1.00 0.00 H new ATOM 0 HB VAL A 27 5.471 0.793 4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.170 1.169 6.635 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.701 -0.030 5.432 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.353 1.625 5.386 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.696 2.996 6.036 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.767 3.561 4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.064 3.182 4.382 1.00 0.00 H new ATOM 338 N LEU A 28 7.992 3.190 2.342 1.00 0.00 N ATOM 339 CA LEU A 28 9.196 4.017 2.135 1.00 0.00 C ATOM 340 C LEU A 28 9.457 4.892 3.387 1.00 0.00 C ATOM 341 O LEU A 28 10.294 4.569 4.223 1.00 0.00 O ATOM 342 CB LEU A 28 9.069 4.844 0.833 1.00 0.00 C ATOM 343 CG LEU A 28 9.321 4.042 -0.463 1.00 0.00 C ATOM 344 CD1 LEU A 28 8.410 2.814 -0.622 1.00 0.00 C ATOM 345 CD2 LEU A 28 9.140 4.967 -1.679 1.00 0.00 C ATOM 0 H LEU A 28 7.126 3.672 2.102 1.00 0.00 H new ATOM 0 HA LEU A 28 10.067 3.374 2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.070 5.277 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.774 5.674 0.875 1.00 0.00 H new ATOM 0 HG LEU A 28 10.342 3.666 -0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.647 2.303 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.568 2.133 0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.368 3.134 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.317 4.403 -2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.124 5.362 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.850 5.792 -1.618 1.00 0.00 H new ATOM 357 N ASN A 29 8.695 5.978 3.556 1.00 0.00 N ATOM 358 CA ASN A 29 8.558 6.742 4.807 1.00 0.00 C ATOM 359 C ASN A 29 7.287 6.315 5.594 1.00 0.00 C ATOM 360 O ASN A 29 6.279 6.020 4.959 1.00 0.00 O ATOM 361 CB ASN A 29 8.519 8.242 4.453 1.00 0.00 C ATOM 362 CG ASN A 29 7.349 8.586 3.528 1.00 0.00 C ATOM 363 OD1 ASN A 29 7.222 8.053 2.437 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.451 9.455 3.944 1.00 0.00 N ATOM 0 H ASN A 29 8.134 6.366 2.798 1.00 0.00 H new ATOM 0 HA ASN A 29 9.409 6.538 5.457 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.441 8.828 5.369 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.456 8.525 3.972 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.650 9.682 3.355 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.556 9.901 4.855 1.00 0.00 H new ATOM 371 N PRO A 30 7.276 6.322 6.945 1.00 0.00 N ATOM 372 CA PRO A 30 6.106 5.954 7.760 1.00 0.00 C ATOM 373 C PRO A 30 4.733 6.449 7.244 1.00 0.00 C ATOM 374 O PRO A 30 3.785 5.676 7.128 1.00 0.00 O ATOM 375 CB PRO A 30 6.423 6.467 9.171 1.00 0.00 C ATOM 376 CG PRO A 30 7.944 6.339 9.238 1.00 0.00 C ATOM 377 CD PRO A 30 8.401 6.662 7.809 1.00 0.00 C ATOM 0 HA PRO A 30 5.970 4.873 7.721 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.096 7.497 9.311 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.932 5.870 9.939 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.372 7.033 9.962 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.248 5.336 9.539 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.664 7.715 7.711 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.287 6.086 7.542 1.00 0.00 H new ATOM 385 N TYR A 31 4.629 7.737 6.898 1.00 0.00 N ATOM 386 CA TYR A 31 3.427 8.352 6.312 1.00 0.00 C ATOM 387 C TYR A 31 3.213 7.990 4.818 1.00 0.00 C ATOM 388 O TYR A 31 3.072 8.860 3.962 1.00 0.00 O ATOM 389 CB TYR A 31 3.476 9.867 6.585 1.00 0.00 C ATOM 390 CG TYR A 31 3.331 10.224 8.059 1.00 0.00 C ATOM 391 CD1 TYR A 31 2.046 10.254 8.647 1.00 0.00 C ATOM 392 CD2 TYR A 31 4.474 10.440 8.864 1.00 0.00 C ATOM 393 CE1 TYR A 31 1.905 10.517 10.026 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.327 10.709 10.243 1.00 0.00 C ATOM 395 CZ TYR A 31 3.043 10.739 10.819 1.00 0.00 C ATOM 396 OH TYR A 31 2.907 10.981 12.147 1.00 0.00 O ATOM 0 H TYR A 31 5.396 8.399 7.020 1.00 0.00 H new ATOM 0 HA TYR A 31 2.542 7.938 6.794 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.421 10.265 6.214 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.681 10.356 6.021 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.171 10.075 8.040 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.460 10.399 8.424 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.922 10.548 10.472 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.198 10.891 10.854 1.00 0.00 H new ATOM 0 HH TYR A 31 3.792 11.112 12.548 1.00 0.00 H new ATOM 406 N TYR A 32 3.191 6.689 4.517 1.00 0.00 N ATOM 407 CA TYR A 32 3.055 6.074 3.188 1.00 0.00 C ATOM 408 C TYR A 32 2.742 4.555 3.330 1.00 0.00 C ATOM 409 O TYR A 32 2.641 4.033 4.438 1.00 0.00 O ATOM 410 CB TYR A 32 4.324 6.377 2.347 1.00 0.00 C ATOM 411 CG TYR A 32 4.223 6.083 0.857 1.00 0.00 C ATOM 412 CD1 TYR A 32 3.279 6.762 0.049 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.089 5.133 0.267 1.00 0.00 C ATOM 414 CE1 TYR A 32 3.170 6.447 -1.326 1.00 0.00 C ATOM 415 CE2 TYR A 32 4.989 4.842 -1.110 1.00 0.00 C ATOM 416 CZ TYR A 32 4.012 5.478 -1.898 1.00 0.00 C ATOM 417 OH TYR A 32 3.878 5.151 -3.210 1.00 0.00 O ATOM 0 H TYR A 32 3.274 5.983 5.248 1.00 0.00 H new ATOM 0 HA TYR A 32 2.211 6.505 2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.576 7.430 2.473 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.153 5.799 2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.643 7.520 0.482 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.828 4.629 0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.438 6.953 -1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.664 4.129 -1.560 1.00 0.00 H new ATOM 0 HH TYR A 32 4.505 4.432 -3.434 1.00 0.00 H new ATOM 427 N SER A 33 2.563 3.834 2.219 1.00 0.00 N ATOM 428 CA SER A 33 2.590 2.357 2.119 1.00 0.00 C ATOM 429 C SER A 33 2.305 1.903 0.675 1.00 0.00 C ATOM 430 O SER A 33 1.406 2.449 0.038 1.00 0.00 O ATOM 431 CB SER A 33 1.653 1.628 3.102 1.00 0.00 C ATOM 432 OG SER A 33 1.667 0.236 2.837 1.00 0.00 O ATOM 0 H SER A 33 2.386 4.278 1.318 1.00 0.00 H new ATOM 0 HA SER A 33 3.601 2.071 2.408 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.971 1.815 4.128 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.639 2.015 3.007 1.00 0.00 H new ATOM 0 HG SER A 33 2.584 -0.051 2.646 1.00 0.00 H new ATOM 438 N GLN A 34 3.076 0.954 0.141 1.00 0.00 N ATOM 439 CA GLN A 34 3.082 0.570 -1.278 1.00 0.00 C ATOM 440 C GLN A 34 3.015 -0.959 -1.501 1.00 0.00 C ATOM 441 O GLN A 34 3.648 -1.730 -0.786 1.00 0.00 O ATOM 442 CB GLN A 34 4.313 1.202 -1.963 1.00 0.00 C ATOM 443 CG GLN A 34 4.138 1.258 -3.494 1.00 0.00 C ATOM 444 CD GLN A 34 5.226 2.018 -4.246 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.786 2.993 -3.763 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.506 1.643 -5.479 1.00 0.00 N ATOM 0 H GLN A 34 3.736 0.412 0.699 1.00 0.00 H new ATOM 0 HA GLN A 34 2.172 0.956 -1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.470 2.209 -1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.204 0.624 -1.718 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.099 0.238 -3.877 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.176 1.719 -3.717 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.040 0.831 -5.883 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.188 2.165 -6.028 1.00 0.00 H new ATOM 455 N CYS A 35 2.257 -1.389 -2.510 1.00 0.00 N ATOM 456 CA CYS A 35 2.201 -2.752 -3.051 1.00 0.00 C ATOM 457 C CYS A 35 3.170 -2.925 -4.250 1.00 0.00 C ATOM 458 O CYS A 35 3.266 -2.035 -5.098 1.00 0.00 O ATOM 459 CB CYS A 35 0.739 -3.043 -3.429 1.00 0.00 C ATOM 460 SG CYS A 35 0.408 -4.673 -4.140 1.00 0.00 S ATOM 0 H CYS A 35 1.626 -0.758 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 35 2.532 -3.474 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.125 -2.927 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.412 -2.286 -4.141 1.00 0.00 H new ATOM 465 N LEU A 36 3.896 -4.047 -4.294 1.00 0.00 N ATOM 466 CA LEU A 36 4.830 -4.425 -5.364 1.00 0.00 C ATOM 467 C LEU A 36 4.427 -5.785 -5.997 1.00 0.00 C ATOM 468 O LEU A 36 4.633 -6.825 -5.328 1.00 0.00 O ATOM 469 CB LEU A 36 6.280 -4.449 -4.826 1.00 0.00 C ATOM 470 CG LEU A 36 6.908 -3.125 -4.320 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.817 -1.966 -5.325 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.388 -2.686 -2.943 1.00 0.00 C ATOM 473 OXT LEU A 36 3.874 -5.768 -7.121 1.00 0.00 O ATOM 0 H LEU A 36 3.848 -4.748 -3.554 1.00 0.00 H new ATOM 0 HA LEU A 36 4.780 -3.676 -6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.317 -5.167 -4.006 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.920 -4.837 -5.618 1.00 0.00 H new ATOM 0 HG LEU A 36 7.964 -3.370 -4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.278 -1.076 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.338 -2.239 -6.243 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.770 -1.760 -5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.870 -1.753 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.309 -2.537 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.615 -3.456 -2.206 1.00 0.00 H new TER 485 LEU A 36