USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 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 130:sc= 0.766 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.794 K(o=-0.028,f=-2.5!) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.834 K(o=0.48,f=-4.8!) USER MOD Set 2.2: A 13 TYR OH : rot 100:sc= -0.358 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.394 F(o=-0.93,f=-0.39) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -38:sc= -0.0654 USER MOD Single : A 24 THR OG1 : rot -5:sc= 0.966 USER MOD Single : A 26 GLN : amide:sc= -0.281 K(o=-0.28,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.230 5.976 -1.635 1.00 0.00 N ATOM 17 CA GLN A 2 -3.960 6.307 -1.044 1.00 0.00 C ATOM 18 C GLN A 2 -3.052 6.978 -2.059 1.00 0.00 C ATOM 19 O GLN A 2 -3.034 6.611 -3.238 1.00 0.00 O ATOM 20 CB GLN A 2 -3.295 5.066 -0.451 1.00 0.00 C ATOM 21 CG GLN A 2 -2.046 5.361 0.362 1.00 0.00 C ATOM 22 CD GLN A 2 -2.320 6.327 1.495 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.206 7.543 1.332 1.00 0.00 O ATOM 24 NE2 GLN A 2 -2.675 5.808 2.628 1.00 0.00 N ATOM 0 HA GLN A 2 -4.137 7.012 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.015 4.549 0.183 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.036 4.384 -1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.649 4.430 0.768 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.279 5.777 -0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.758 4.796 2.722 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.872 6.412 3.426 1.00 0.00 H new ATOM 33 N SER A 3 -2.313 7.941 -1.593 1.00 0.00 N ATOM 34 CA SER A 3 -1.434 8.714 -2.413 1.00 0.00 C ATOM 35 C SER A 3 -0.095 7.986 -2.624 1.00 0.00 C ATOM 36 O SER A 3 0.237 7.019 -1.911 1.00 0.00 O ATOM 37 CB SER A 3 -1.208 10.069 -1.741 1.00 0.00 C ATOM 38 OG SER A 3 -2.449 10.714 -1.489 1.00 0.00 O ATOM 0 H SER A 3 -2.306 8.215 -0.611 1.00 0.00 H new ATOM 0 HA SER A 3 -1.886 8.857 -3.395 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.667 9.931 -0.805 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.587 10.699 -2.379 1.00 0.00 H new ATOM 0 HG SER A 3 -2.287 11.579 -1.057 1.00 0.00 H new ATOM 44 N HIS A 4 0.659 8.449 -3.594 1.00 0.00 N ATOM 45 CA HIS A 4 1.967 7.910 -3.904 1.00 0.00 C ATOM 46 C HIS A 4 2.878 8.180 -2.705 1.00 0.00 C ATOM 47 O HIS A 4 2.886 9.288 -2.182 1.00 0.00 O ATOM 48 CB HIS A 4 2.496 8.592 -5.176 1.00 0.00 C ATOM 49 CG HIS A 4 3.758 8.013 -5.765 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.049 6.764 -6.173 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 4.854 8.770 -6.082 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 5.298 6.790 -6.725 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 5.759 8.015 -6.659 1.00 0.00 N flip ATOM 0 H HIS A 4 0.379 9.221 -4.199 1.00 0.00 H new ATOM 0 HA HIS A 4 1.928 6.836 -4.088 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.715 8.555 -5.935 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.673 9.644 -4.953 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.958 9.827 -5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.819 5.943 -7.146 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.668 8.329 -6.999 1.00 0.00 H new ATOM 62 N TYR A 5 3.594 7.146 -2.269 1.00 0.00 N ATOM 63 CA TYR A 5 4.472 7.161 -1.069 1.00 0.00 C ATOM 64 C TYR A 5 3.670 7.032 0.231 1.00 0.00 C ATOM 65 O TYR A 5 4.214 7.212 1.325 1.00 0.00 O ATOM 66 CB TYR A 5 5.423 8.380 -0.986 1.00 0.00 C ATOM 67 CG TYR A 5 6.442 8.484 -2.094 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.426 9.550 -2.978 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.422 7.520 -2.250 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.358 9.651 -3.986 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.358 7.614 -3.257 1.00 0.00 C ATOM 72 CZ TYR A 5 8.322 8.680 -4.120 1.00 0.00 C ATOM 73 OH TYR A 5 9.248 8.770 -5.129 1.00 0.00 O ATOM 0 H TYR A 5 3.589 6.243 -2.744 1.00 0.00 H new ATOM 0 HA TYR A 5 5.105 6.282 -1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.821 9.289 -0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.950 8.343 -0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.670 10.314 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.454 6.680 -1.572 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.332 10.488 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.116 6.852 -3.366 1.00 0.00 H new ATOM 0 HH TYR A 5 9.858 8.005 -5.082 1.00 0.00 H new ATOM 83 N GLY A 6 2.403 6.694 0.112 1.00 0.00 N ATOM 84 CA GLY A 6 1.577 6.473 1.277 1.00 0.00 C ATOM 85 C GLY A 6 1.361 4.994 1.503 1.00 0.00 C ATOM 86 O GLY A 6 1.579 4.191 0.581 1.00 0.00 O ATOM 0 H GLY A 6 1.924 6.567 -0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.050 6.915 2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.616 6.971 1.148 1.00 0.00 H new ATOM 90 N GLN A 7 0.941 4.627 2.700 1.00 0.00 N ATOM 91 CA GLN A 7 0.717 3.235 3.053 1.00 0.00 C ATOM 92 C GLN A 7 -0.646 2.799 2.538 1.00 0.00 C ATOM 93 O GLN A 7 -1.672 3.221 3.059 1.00 0.00 O ATOM 94 CB GLN A 7 0.798 3.050 4.575 1.00 0.00 C ATOM 95 CG GLN A 7 0.834 1.595 5.052 1.00 0.00 C ATOM 96 CD GLN A 7 0.973 1.494 6.564 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.544 2.369 7.200 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.501 0.425 7.137 1.00 0.00 N ATOM 0 H GLN A 7 0.745 5.284 3.455 1.00 0.00 H new ATOM 0 HA GLN A 7 1.489 2.618 2.594 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.691 3.558 4.940 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.059 3.545 5.032 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.078 1.088 4.737 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.667 1.078 4.576 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.030 -0.287 6.579 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.602 0.299 8.144 1.00 0.00 H new ATOM 107 N CYS A 8 -0.636 1.981 1.521 1.00 0.00 N ATOM 108 CA CYS A 8 -1.848 1.529 0.861 1.00 0.00 C ATOM 109 C CYS A 8 -2.651 0.579 1.717 1.00 0.00 C ATOM 110 O CYS A 8 -3.740 0.897 2.151 1.00 0.00 O ATOM 111 CB CYS A 8 -1.490 0.884 -0.471 1.00 0.00 C ATOM 112 SG CYS A 8 -0.005 -0.182 -0.377 1.00 0.00 S ATOM 0 H CYS A 8 0.220 1.601 1.117 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.480 2.400 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.335 0.290 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.323 1.665 -1.213 1.00 0.00 H new ATOM 117 N GLY A 9 -2.104 -0.569 1.985 1.00 0.00 N ATOM 118 CA GLY A 9 -2.841 -1.532 2.722 1.00 0.00 C ATOM 119 C GLY A 9 -2.065 -2.765 2.980 1.00 0.00 C ATOM 120 O GLY A 9 -2.154 -3.732 2.227 1.00 0.00 O ATOM 0 H GLY A 9 -1.165 -0.852 1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.152 -1.097 3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.749 -1.786 2.175 1.00 0.00 H new ATOM 124 N GLY A 10 -1.277 -2.726 4.009 1.00 0.00 N ATOM 125 CA GLY A 10 -0.574 -3.894 4.437 1.00 0.00 C ATOM 126 C GLY A 10 -1.378 -4.575 5.517 1.00 0.00 C ATOM 127 O GLY A 10 -2.549 -4.207 5.730 1.00 0.00 O ATOM 0 H GLY A 10 -1.104 -1.892 4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.420 -4.571 3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.413 -3.624 4.814 1.00 0.00 H new ATOM 131 N ILE A 11 -0.796 -5.527 6.197 1.00 0.00 N ATOM 132 CA ILE A 11 -1.489 -6.240 7.264 1.00 0.00 C ATOM 133 C ILE A 11 -1.876 -5.249 8.368 1.00 0.00 C ATOM 134 O ILE A 11 -1.028 -4.511 8.869 1.00 0.00 O ATOM 135 CB ILE A 11 -0.596 -7.360 7.864 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.114 -8.303 6.753 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.364 -8.144 8.933 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.881 -9.346 7.211 1.00 0.00 C ATOM 0 H ILE A 11 0.163 -5.836 6.037 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.382 -6.703 6.844 1.00 0.00 H new ATOM 0 HB ILE A 11 0.273 -6.899 8.334 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.978 -8.807 6.320 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.339 -7.709 5.959 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.723 -8.925 9.342 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.668 -7.468 9.732 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.248 -8.598 8.486 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.169 -9.970 6.365 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.765 -8.853 7.616 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.427 -9.968 7.982 1.00 0.00 H new ATOM 150 N GLY A 12 -3.146 -5.186 8.691 1.00 0.00 N ATOM 151 CA GLY A 12 -3.591 -4.287 9.729 1.00 0.00 C ATOM 152 C GLY A 12 -4.120 -2.978 9.194 1.00 0.00 C ATOM 153 O GLY A 12 -4.886 -2.288 9.874 1.00 0.00 O ATOM 0 H GLY A 12 -3.883 -5.740 8.255 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.371 -4.775 10.314 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.762 -4.087 10.407 1.00 0.00 H new ATOM 157 N TYR A 13 -3.758 -2.631 7.981 1.00 0.00 N ATOM 158 CA TYR A 13 -4.182 -1.370 7.426 1.00 0.00 C ATOM 159 C TYR A 13 -5.345 -1.609 6.465 1.00 0.00 C ATOM 160 O TYR A 13 -5.187 -2.271 5.442 1.00 0.00 O ATOM 161 CB TYR A 13 -3.009 -0.663 6.718 1.00 0.00 C ATOM 162 CG TYR A 13 -3.277 0.793 6.361 1.00 0.00 C ATOM 163 CD1 TYR A 13 -4.009 1.139 5.237 1.00 0.00 C ATOM 164 CD2 TYR A 13 -2.790 1.821 7.160 1.00 0.00 C ATOM 165 CE1 TYR A 13 -4.252 2.456 4.915 1.00 0.00 C ATOM 166 CE2 TYR A 13 -3.028 3.147 6.845 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.761 3.459 5.723 1.00 0.00 C ATOM 168 OH TYR A 13 -4.003 4.778 5.405 1.00 0.00 O ATOM 0 H TYR A 13 -3.176 -3.199 7.365 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.518 -0.715 8.230 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.130 -0.711 7.361 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.768 -1.210 5.806 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.398 0.359 4.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.216 1.580 8.042 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.825 2.702 4.033 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.641 3.933 7.476 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.744 5.115 5.951 1.00 0.00 H new ATOM 178 N SER A 14 -6.492 -1.086 6.805 1.00 0.00 N ATOM 179 CA SER A 14 -7.691 -1.260 6.018 1.00 0.00 C ATOM 180 C SER A 14 -8.307 0.097 5.657 1.00 0.00 C ATOM 181 O SER A 14 -9.516 0.204 5.408 1.00 0.00 O ATOM 182 CB SER A 14 -8.674 -2.121 6.811 1.00 0.00 C ATOM 183 OG SER A 14 -8.862 -1.595 8.133 1.00 0.00 O ATOM 0 H SER A 14 -6.626 -0.521 7.644 1.00 0.00 H new ATOM 0 HA SER A 14 -7.448 -1.760 5.081 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.631 -2.160 6.291 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.302 -3.144 6.871 1.00 0.00 H new ATOM 0 HG SER A 14 -9.496 -2.160 8.623 1.00 0.00 H new ATOM 189 N GLY A 15 -7.473 1.128 5.655 1.00 0.00 N ATOM 190 CA GLY A 15 -7.910 2.460 5.263 1.00 0.00 C ATOM 191 C GLY A 15 -8.041 2.567 3.751 1.00 0.00 C ATOM 192 O GLY A 15 -8.613 1.681 3.125 1.00 0.00 O ATOM 0 H GLY A 15 -6.490 1.067 5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.868 2.685 5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.197 3.201 5.623 1.00 0.00 H new ATOM 196 N PRO A 16 -7.546 3.633 3.124 1.00 0.00 N ATOM 197 CA PRO A 16 -7.559 3.742 1.672 1.00 0.00 C ATOM 198 C PRO A 16 -6.533 2.786 1.045 1.00 0.00 C ATOM 199 O PRO A 16 -5.378 3.138 0.840 1.00 0.00 O ATOM 200 CB PRO A 16 -7.202 5.206 1.409 1.00 0.00 C ATOM 201 CG PRO A 16 -6.419 5.621 2.609 1.00 0.00 C ATOM 202 CD PRO A 16 -6.956 4.819 3.766 1.00 0.00 C ATOM 0 HA PRO A 16 -8.518 3.468 1.233 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.616 5.314 0.496 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.096 5.817 1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.356 5.430 2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.528 6.690 2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.165 4.545 4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.700 5.380 4.331 1.00 0.00 H new ATOM 210 N THR A 17 -6.966 1.577 0.789 1.00 0.00 N ATOM 211 CA THR A 17 -6.111 0.521 0.327 1.00 0.00 C ATOM 212 C THR A 17 -5.827 0.596 -1.166 1.00 0.00 C ATOM 213 O THR A 17 -4.813 0.070 -1.648 1.00 0.00 O ATOM 214 CB THR A 17 -6.722 -0.829 0.715 1.00 0.00 C ATOM 215 OG1 THR A 17 -8.106 -0.842 0.316 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.632 -1.041 2.222 1.00 0.00 C ATOM 0 H THR A 17 -7.941 1.298 0.899 1.00 0.00 H new ATOM 0 HA THR A 17 -5.142 0.636 0.814 1.00 0.00 H new ATOM 0 HB THR A 17 -6.174 -1.628 0.216 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.508 -1.702 0.558 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.071 -2.005 2.481 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.587 -1.024 2.530 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.174 -0.246 2.734 1.00 0.00 H new ATOM 224 N VAL A 18 -6.708 1.227 -1.902 1.00 0.00 N ATOM 225 CA VAL A 18 -6.507 1.409 -3.320 1.00 0.00 C ATOM 226 C VAL A 18 -5.695 2.675 -3.529 1.00 0.00 C ATOM 227 O VAL A 18 -5.952 3.688 -2.881 1.00 0.00 O ATOM 228 CB VAL A 18 -7.859 1.466 -4.092 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.642 1.684 -5.590 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.641 0.178 -3.862 1.00 0.00 C ATOM 0 H VAL A 18 -7.575 1.625 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.964 0.553 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.428 2.313 -3.710 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.607 1.718 -6.096 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.115 2.625 -5.748 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.049 0.864 -5.995 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.585 0.224 -4.404 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.058 -0.671 -4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.840 0.058 -2.797 1.00 0.00 H new ATOM 240 N CYS A 19 -4.724 2.613 -4.397 1.00 0.00 N ATOM 241 CA CYS A 19 -3.800 3.711 -4.607 1.00 0.00 C ATOM 242 C CYS A 19 -4.280 4.688 -5.688 1.00 0.00 C ATOM 243 O CYS A 19 -5.419 4.603 -6.179 1.00 0.00 O ATOM 244 CB CYS A 19 -2.428 3.149 -4.973 1.00 0.00 C ATOM 245 SG CYS A 19 -1.694 2.092 -3.697 1.00 0.00 S ATOM 0 H CYS A 19 -4.544 1.799 -4.985 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.740 4.278 -3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.517 2.577 -5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.750 3.978 -5.176 1.00 0.00 H new ATOM 250 N ALA A 20 -3.420 5.633 -6.017 1.00 0.00 N ATOM 251 CA ALA A 20 -3.666 6.611 -7.047 1.00 0.00 C ATOM 252 C ALA A 20 -3.480 5.981 -8.419 1.00 0.00 C ATOM 253 O ALA A 20 -2.822 4.924 -8.548 1.00 0.00 O ATOM 254 CB ALA A 20 -2.704 7.785 -6.877 1.00 0.00 C ATOM 0 H ALA A 20 -2.513 5.740 -5.563 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.691 6.971 -6.962 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.891 8.524 -7.656 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.857 8.242 -5.899 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.677 7.428 -6.954 1.00 0.00 H new ATOM 260 N SER A 21 -4.031 6.611 -9.428 1.00 0.00 N ATOM 261 CA SER A 21 -3.936 6.127 -10.787 1.00 0.00 C ATOM 262 C SER A 21 -2.466 6.118 -11.227 1.00 0.00 C ATOM 263 O SER A 21 -1.797 7.168 -11.253 1.00 0.00 O ATOM 264 CB SER A 21 -4.789 7.008 -11.721 1.00 0.00 C ATOM 265 OG SER A 21 -4.815 6.516 -13.054 1.00 0.00 O ATOM 0 H SER A 21 -4.560 7.477 -9.331 1.00 0.00 H new ATOM 0 HA SER A 21 -4.319 5.108 -10.841 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.807 7.061 -11.336 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.394 8.024 -11.719 1.00 0.00 H new ATOM 0 HG SER A 21 -5.368 7.104 -13.609 1.00 0.00 H new ATOM 271 N GLY A 22 -1.959 4.939 -11.508 1.00 0.00 N ATOM 272 CA GLY A 22 -0.600 4.798 -11.951 1.00 0.00 C ATOM 273 C GLY A 22 0.299 4.270 -10.862 1.00 0.00 C ATOM 274 O GLY A 22 1.470 3.971 -11.110 1.00 0.00 O ATOM 0 H GLY A 22 -2.475 4.062 -11.435 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.566 4.124 -12.807 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.228 5.764 -12.291 1.00 0.00 H new ATOM 278 N THR A 23 -0.230 4.142 -9.661 1.00 0.00 N ATOM 279 CA THR A 23 0.565 3.671 -8.548 1.00 0.00 C ATOM 280 C THR A 23 0.057 2.321 -8.062 1.00 0.00 C ATOM 281 O THR A 23 -1.163 2.072 -8.048 1.00 0.00 O ATOM 282 CB THR A 23 0.587 4.697 -7.373 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.725 4.920 -6.865 1.00 0.00 O ATOM 284 CG2 THR A 23 1.143 6.024 -7.831 1.00 0.00 C ATOM 0 H THR A 23 -1.201 4.356 -9.433 1.00 0.00 H new ATOM 0 HA THR A 23 1.589 3.558 -8.905 1.00 0.00 H new ATOM 0 HB THR A 23 1.220 4.275 -6.592 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.366 4.923 -7.606 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.149 6.724 -6.995 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.161 5.886 -8.196 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.521 6.422 -8.633 1.00 0.00 H new ATOM 292 N THR A 24 0.960 1.458 -7.685 1.00 0.00 N ATOM 293 CA THR A 24 0.588 0.157 -7.209 1.00 0.00 C ATOM 294 C THR A 24 0.952 0.001 -5.745 1.00 0.00 C ATOM 295 O THR A 24 1.872 0.646 -5.260 1.00 0.00 O ATOM 296 CB THR A 24 1.249 -0.964 -8.043 1.00 0.00 C ATOM 297 OG1 THR A 24 2.682 -0.774 -8.134 1.00 0.00 O ATOM 298 CG2 THR A 24 0.657 -1.037 -9.437 1.00 0.00 C ATOM 0 H THR A 24 1.964 1.635 -7.699 1.00 0.00 H new ATOM 0 HA THR A 24 -0.493 0.065 -7.318 1.00 0.00 H new ATOM 0 HB THR A 24 1.050 -1.904 -7.528 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.926 0.078 -7.716 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.144 -1.835 -9.998 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.412 -1.241 -9.368 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.813 -0.087 -9.949 1.00 0.00 H new ATOM 306 N CYS A 25 0.235 -0.829 -5.052 1.00 0.00 N ATOM 307 CA CYS A 25 0.508 -1.082 -3.658 1.00 0.00 C ATOM 308 C CYS A 25 1.638 -2.102 -3.557 1.00 0.00 C ATOM 309 O CYS A 25 1.435 -3.301 -3.786 1.00 0.00 O ATOM 310 CB CYS A 25 -0.761 -1.582 -2.954 1.00 0.00 C ATOM 311 SG CYS A 25 -0.575 -1.950 -1.175 1.00 0.00 S ATOM 0 H CYS A 25 -0.555 -1.352 -5.429 1.00 0.00 H new ATOM 0 HA CYS A 25 0.817 -0.162 -3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.542 -0.831 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.106 -2.484 -3.460 1.00 0.00 H new ATOM 316 N GLN A 26 2.834 -1.625 -3.291 1.00 0.00 N ATOM 317 CA GLN A 26 3.991 -2.481 -3.220 1.00 0.00 C ATOM 318 C GLN A 26 4.326 -2.804 -1.782 1.00 0.00 C ATOM 319 O GLN A 26 4.270 -1.934 -0.905 1.00 0.00 O ATOM 320 CB GLN A 26 5.192 -1.847 -3.927 1.00 0.00 C ATOM 321 CG GLN A 26 4.935 -1.538 -5.394 1.00 0.00 C ATOM 322 CD GLN A 26 6.168 -1.062 -6.136 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.305 -1.438 -5.814 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.971 -0.233 -7.117 1.00 0.00 N ATOM 0 H GLN A 26 3.028 -0.639 -3.119 1.00 0.00 H new ATOM 0 HA GLN A 26 3.753 -3.411 -3.736 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.463 -0.926 -3.411 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.047 -2.519 -3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.549 -2.432 -5.883 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.160 -0.775 -5.466 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.023 0.057 -7.357 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.764 0.128 -7.647 1.00 0.00 H new ATOM 333 N VAL A 27 4.655 -4.041 -1.544 1.00 0.00 N ATOM 334 CA VAL A 27 4.986 -4.524 -0.226 1.00 0.00 C ATOM 335 C VAL A 27 6.441 -4.198 0.065 1.00 0.00 C ATOM 336 O VAL A 27 7.340 -4.662 -0.641 1.00 0.00 O ATOM 337 CB VAL A 27 4.773 -6.064 -0.122 1.00 0.00 C ATOM 338 CG1 VAL A 27 5.040 -6.565 1.293 1.00 0.00 C ATOM 339 CG2 VAL A 27 3.372 -6.452 -0.574 1.00 0.00 C ATOM 0 H VAL A 27 4.703 -4.757 -2.269 1.00 0.00 H new ATOM 0 HA VAL A 27 4.332 -4.039 0.499 1.00 0.00 H new ATOM 0 HB VAL A 27 5.491 -6.542 -0.788 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.883 -7.643 1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.069 -6.338 1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.359 -6.073 1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.249 -7.532 -0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.635 -5.954 0.056 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.227 -6.148 -1.611 1.00 0.00 H new ATOM 349 N LEU A 28 6.665 -3.372 1.052 1.00 0.00 N ATOM 350 CA LEU A 28 8.014 -3.004 1.441 1.00 0.00 C ATOM 351 C LEU A 28 8.404 -3.763 2.690 1.00 0.00 C ATOM 352 O LEU A 28 9.530 -4.254 2.819 1.00 0.00 O ATOM 353 CB LEU A 28 8.111 -1.495 1.686 1.00 0.00 C ATOM 354 CG LEU A 28 7.846 -0.593 0.474 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.890 0.855 0.879 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.868 -0.837 -0.607 1.00 0.00 C ATOM 0 H LEU A 28 5.930 -2.935 1.609 1.00 0.00 H new ATOM 0 HA LEU A 28 8.699 -3.263 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.404 -1.229 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.108 -1.273 2.066 1.00 0.00 H new ATOM 0 HG LEU A 28 6.855 -0.833 0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.700 1.482 0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.129 1.044 1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.873 1.089 1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.661 -0.187 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.864 -0.623 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.819 -1.878 -0.926 1.00 0.00 H new ATOM 368 N ASN A 29 7.457 -3.860 3.592 1.00 0.00 N ATOM 369 CA ASN A 29 7.603 -4.551 4.853 1.00 0.00 C ATOM 370 C ASN A 29 6.313 -5.343 5.035 1.00 0.00 C ATOM 371 O ASN A 29 5.364 -5.094 4.288 1.00 0.00 O ATOM 372 CB ASN A 29 7.764 -3.539 6.022 1.00 0.00 C ATOM 373 CG ASN A 29 8.975 -2.615 5.917 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.010 -2.974 5.368 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.856 -1.425 6.454 1.00 0.00 N ATOM 0 H ASN A 29 6.533 -3.447 3.465 1.00 0.00 H new ATOM 0 HA ASN A 29 8.486 -5.189 4.854 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.864 -2.927 6.079 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.831 -4.095 6.957 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.637 -0.770 6.421 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.982 -1.154 6.904 1.00 0.00 H new ATOM 382 N PRO A 30 6.230 -6.296 5.992 1.00 0.00 N ATOM 383 CA PRO A 30 5.012 -7.106 6.201 1.00 0.00 C ATOM 384 C PRO A 30 3.730 -6.265 6.400 1.00 0.00 C ATOM 385 O PRO A 30 2.674 -6.575 5.827 1.00 0.00 O ATOM 386 CB PRO A 30 5.327 -7.897 7.473 1.00 0.00 C ATOM 387 CG PRO A 30 6.810 -8.002 7.481 1.00 0.00 C ATOM 388 CD PRO A 30 7.315 -6.709 6.912 1.00 0.00 C ATOM 0 HA PRO A 30 4.797 -7.721 5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.960 -7.384 8.362 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.858 -8.881 7.456 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.185 -8.157 8.492 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.145 -8.850 6.883 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.487 -5.966 7.691 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.260 -6.843 6.385 1.00 0.00 H new ATOM 396 N TYR A 31 3.818 -5.207 7.191 1.00 0.00 N ATOM 397 CA TYR A 31 2.645 -4.384 7.454 1.00 0.00 C ATOM 398 C TYR A 31 2.688 -3.111 6.625 1.00 0.00 C ATOM 399 O TYR A 31 1.645 -2.527 6.300 1.00 0.00 O ATOM 400 CB TYR A 31 2.558 -4.007 8.942 1.00 0.00 C ATOM 401 CG TYR A 31 2.586 -5.181 9.900 1.00 0.00 C ATOM 402 CD1 TYR A 31 1.420 -5.797 10.305 1.00 0.00 C ATOM 403 CD2 TYR A 31 3.782 -5.660 10.403 1.00 0.00 C ATOM 404 CE1 TYR A 31 1.438 -6.855 11.181 1.00 0.00 C ATOM 405 CE2 TYR A 31 3.813 -6.719 11.277 1.00 0.00 C ATOM 406 CZ TYR A 31 2.636 -7.313 11.665 1.00 0.00 C ATOM 407 OH TYR A 31 2.661 -8.371 12.547 1.00 0.00 O ATOM 0 H TYR A 31 4.673 -4.901 7.655 1.00 0.00 H new ATOM 0 HA TYR A 31 1.767 -4.969 7.181 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.387 -3.341 9.182 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.639 -3.444 9.106 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.474 -5.440 9.926 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.708 -5.193 10.103 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.514 -7.323 11.487 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.756 -7.083 11.657 1.00 0.00 H new ATOM 0 HH TYR A 31 3.589 -8.571 12.792 1.00 0.00 H new ATOM 417 N TYR A 32 3.875 -2.698 6.240 1.00 0.00 N ATOM 418 CA TYR A 32 4.009 -1.477 5.496 1.00 0.00 C ATOM 419 C TYR A 32 4.079 -1.757 4.011 1.00 0.00 C ATOM 420 O TYR A 32 5.023 -2.373 3.501 1.00 0.00 O ATOM 421 CB TYR A 32 5.232 -0.671 5.964 1.00 0.00 C ATOM 422 CG TYR A 32 5.347 0.719 5.358 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.587 1.768 5.851 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.226 0.984 4.310 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.688 3.037 5.319 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.331 2.254 3.773 1.00 0.00 C ATOM 427 CZ TYR A 32 5.559 3.277 4.285 1.00 0.00 C ATOM 428 OH TYR A 32 5.656 4.547 3.756 1.00 0.00 O ATOM 0 H TYR A 32 4.750 -3.187 6.430 1.00 0.00 H new ATOM 0 HA TYR A 32 3.123 -0.871 5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.195 -0.577 7.049 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.134 -1.233 5.723 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.903 1.589 6.667 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.834 0.186 3.911 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.083 3.840 5.715 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.013 2.444 2.958 1.00 0.00 H new ATOM 0 HH TYR A 32 6.598 4.812 3.712 1.00 0.00 H new ATOM 438 N SER A 33 3.094 -1.308 3.336 1.00 0.00 N ATOM 439 CA SER A 33 3.011 -1.406 1.927 1.00 0.00 C ATOM 440 C SER A 33 2.797 0.006 1.432 1.00 0.00 C ATOM 441 O SER A 33 2.094 0.769 2.087 1.00 0.00 O ATOM 442 CB SER A 33 1.852 -2.327 1.568 1.00 0.00 C ATOM 443 OG SER A 33 2.014 -3.596 2.199 1.00 0.00 O ATOM 0 H SER A 33 2.292 -0.844 3.762 1.00 0.00 H new ATOM 0 HA SER A 33 3.905 -1.829 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.910 -1.876 1.880 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.802 -2.455 0.487 1.00 0.00 H new ATOM 0 HG SER A 33 1.262 -4.178 1.962 1.00 0.00 H new ATOM 449 N GLN A 34 3.394 0.362 0.337 1.00 0.00 N ATOM 450 CA GLN A 34 3.375 1.730 -0.108 1.00 0.00 C ATOM 451 C GLN A 34 2.921 1.833 -1.560 1.00 0.00 C ATOM 452 O GLN A 34 3.217 0.956 -2.372 1.00 0.00 O ATOM 453 CB GLN A 34 4.775 2.317 0.068 1.00 0.00 C ATOM 454 CG GLN A 34 4.898 3.783 -0.249 1.00 0.00 C ATOM 455 CD GLN A 34 6.294 4.306 -0.039 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.106 4.306 -0.947 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.595 4.736 1.151 1.00 0.00 N ATOM 0 H GLN A 34 3.905 -0.277 -0.272 1.00 0.00 H new ATOM 0 HA GLN A 34 2.660 2.295 0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.092 2.156 1.098 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.466 1.764 -0.568 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.602 3.953 -1.284 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.205 4.346 0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.893 4.723 1.891 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.533 5.086 1.345 1.00 0.00 H new ATOM 466 N CYS A 35 2.173 2.872 -1.862 1.00 0.00 N ATOM 467 CA CYS A 35 1.726 3.128 -3.214 1.00 0.00 C ATOM 468 C CYS A 35 2.852 3.697 -4.046 1.00 0.00 C ATOM 469 O CYS A 35 3.272 4.856 -3.853 1.00 0.00 O ATOM 470 CB CYS A 35 0.538 4.075 -3.237 1.00 0.00 C ATOM 471 SG CYS A 35 -0.921 3.434 -2.390 1.00 0.00 S ATOM 0 H CYS A 35 1.858 3.561 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 35 1.411 2.176 -3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.829 5.019 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.279 4.293 -4.273 1.00 0.00 H new ATOM 476 N LEU A 36 3.339 2.888 -4.933 1.00 0.00 N ATOM 477 CA LEU A 36 4.399 3.214 -5.826 1.00 0.00 C ATOM 478 C LEU A 36 3.970 2.819 -7.215 1.00 0.00 C ATOM 479 O LEU A 36 3.668 3.696 -8.003 1.00 0.00 O ATOM 480 CB LEU A 36 5.688 2.503 -5.414 1.00 0.00 C ATOM 481 CG LEU A 36 6.273 2.925 -4.066 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.419 2.012 -3.668 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.757 4.366 -4.136 1.00 0.00 C ATOM 484 OXT LEU A 36 3.815 1.600 -7.486 1.00 0.00 O ATOM 0 H LEU A 36 2.990 1.938 -5.058 1.00 0.00 H new ATOM 0 HA LEU A 36 4.607 4.284 -5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.497 1.430 -5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.439 2.674 -6.185 1.00 0.00 H new ATOM 0 HG LEU A 36 5.490 2.846 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.821 2.330 -2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.057 0.987 -3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.203 2.062 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.172 4.658 -3.171 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.526 4.455 -4.904 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.920 5.019 -4.383 1.00 0.00 H new