USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 222 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= 0.32 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -0.515 F(o=-0.89!,f=-0.2) USER MOD Set 2.1: A 24 THR OG1 : rot 0:sc= 1.76 USER MOD Set 2.2: A 26 GLN : amide:sc= 1.04 K(o=2.8,f=-0.3) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.703 K(o=0.7,f=-4.8!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 7 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00648 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -24:sc= 1.02 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 154:sc= 0.578 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.214 5.454 5.398 1.00 0.00 N ATOM 18 CA GLN A 2 0.088 4.850 5.211 1.00 0.00 C ATOM 19 C GLN A 2 1.038 5.874 4.587 1.00 0.00 C ATOM 20 O GLN A 2 0.614 6.746 3.820 1.00 0.00 O ATOM 21 CB GLN A 2 -0.012 3.561 4.367 1.00 0.00 C ATOM 22 CG GLN A 2 1.305 2.798 4.233 1.00 0.00 C ATOM 23 CD GLN A 2 1.882 2.377 5.575 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.641 3.125 6.204 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.568 1.185 6.001 1.00 0.00 N ATOM 0 HA GLN A 2 0.491 4.554 6.180 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.756 2.903 4.815 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.373 3.819 3.371 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.145 1.913 3.618 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.030 3.423 3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.939 0.597 5.454 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.952 0.840 6.881 1.00 0.00 H new ATOM 34 N SER A 3 2.286 5.784 4.931 1.00 0.00 N ATOM 35 CA SER A 3 3.277 6.736 4.501 1.00 0.00 C ATOM 36 C SER A 3 3.955 6.263 3.234 1.00 0.00 C ATOM 37 O SER A 3 3.783 5.106 2.811 1.00 0.00 O ATOM 38 CB SER A 3 4.344 6.859 5.579 1.00 0.00 C ATOM 39 OG SER A 3 3.750 6.970 6.883 1.00 0.00 O ATOM 0 H SER A 3 2.654 5.041 5.525 1.00 0.00 H new ATOM 0 HA SER A 3 2.784 7.691 4.320 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.000 5.989 5.547 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.965 7.733 5.383 1.00 0.00 H new ATOM 0 HG SER A 3 4.456 7.046 7.559 1.00 0.00 H new ATOM 44 N HIS A 4 4.725 7.159 2.641 1.00 0.00 N ATOM 45 CA HIS A 4 5.573 6.868 1.501 1.00 0.00 C ATOM 46 C HIS A 4 6.468 5.661 1.829 1.00 0.00 C ATOM 47 O HIS A 4 6.924 5.513 2.975 1.00 0.00 O ATOM 48 CB HIS A 4 6.434 8.115 1.202 1.00 0.00 C ATOM 49 CG HIS A 4 7.458 7.962 0.116 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.804 7.860 0.373 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.333 7.936 -1.226 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.461 7.777 -0.751 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.595 7.821 -1.739 1.00 0.00 N ATOM 0 H HIS A 4 4.778 8.131 2.947 1.00 0.00 H new ATOM 0 HA HIS A 4 4.970 6.626 0.626 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.769 8.936 0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.946 8.407 2.119 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.413 7.995 -1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.532 7.687 -0.852 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.828 7.776 -2.731 1.00 0.00 H new ATOM 62 N ALA A 5 6.642 4.778 0.844 1.00 0.00 N ATOM 63 CA ALA A 5 7.480 3.569 0.965 1.00 0.00 C ATOM 64 C ALA A 5 6.883 2.522 1.921 1.00 0.00 C ATOM 65 O ALA A 5 7.516 1.518 2.224 1.00 0.00 O ATOM 66 CB ALA A 5 8.930 3.908 1.341 1.00 0.00 C ATOM 0 H ALA A 5 6.204 4.877 -0.072 1.00 0.00 H new ATOM 0 HA ALA A 5 7.495 3.115 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.510 2.988 1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.365 4.547 0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.945 4.429 2.298 1.00 0.00 H new ATOM 72 N GLY A 6 5.663 2.745 2.363 1.00 0.00 N ATOM 73 CA GLY A 6 5.014 1.802 3.230 1.00 0.00 C ATOM 74 C GLY A 6 4.046 0.930 2.472 1.00 0.00 C ATOM 75 O GLY A 6 3.607 1.295 1.368 1.00 0.00 O ATOM 0 H GLY A 6 5.108 3.569 2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.764 1.178 3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.484 2.336 4.018 1.00 0.00 H new ATOM 79 N GLN A 7 3.720 -0.218 3.041 1.00 0.00 N ATOM 80 CA GLN A 7 2.784 -1.138 2.427 1.00 0.00 C ATOM 81 C GLN A 7 1.375 -0.675 2.709 1.00 0.00 C ATOM 82 O GLN A 7 0.918 -0.677 3.855 1.00 0.00 O ATOM 83 CB GLN A 7 3.005 -2.570 2.920 1.00 0.00 C ATOM 84 CG GLN A 7 2.058 -3.603 2.301 1.00 0.00 C ATOM 85 CD GLN A 7 2.406 -5.018 2.716 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.556 -5.329 2.970 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.424 -5.878 2.777 1.00 0.00 N ATOM 0 H GLN A 7 4.095 -0.535 3.935 1.00 0.00 H new ATOM 0 HA GLN A 7 2.949 -1.145 1.350 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.033 -2.862 2.704 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.888 -2.591 4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.034 -3.380 2.600 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.097 -3.525 1.215 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.473 -5.582 2.557 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.609 -6.845 3.044 1.00 0.00 H new ATOM 96 N CYS A 8 0.708 -0.264 1.680 1.00 0.00 N ATOM 97 CA CYS A 8 -0.610 0.311 1.808 1.00 0.00 C ATOM 98 C CYS A 8 -1.718 -0.705 1.691 1.00 0.00 C ATOM 99 O CYS A 8 -2.689 -0.613 2.392 1.00 0.00 O ATOM 100 CB CYS A 8 -0.795 1.386 0.772 1.00 0.00 C ATOM 101 SG CYS A 8 -0.561 0.793 -0.934 1.00 0.00 S ATOM 0 H CYS A 8 1.054 -0.313 0.722 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.675 0.731 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.796 1.805 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.090 2.194 0.968 1.00 0.00 H new ATOM 106 N GLY A 9 -1.588 -1.675 0.820 1.00 0.00 N ATOM 107 CA GLY A 9 -2.683 -2.594 0.670 1.00 0.00 C ATOM 108 C GLY A 9 -2.463 -3.625 -0.375 1.00 0.00 C ATOM 109 O GLY A 9 -2.844 -3.449 -1.533 1.00 0.00 O ATOM 0 H GLY A 9 -0.774 -1.844 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.862 -3.090 1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.586 -2.033 0.429 1.00 0.00 H new ATOM 113 N GLY A 10 -1.815 -4.668 0.003 1.00 0.00 N ATOM 114 CA GLY A 10 -1.633 -5.785 -0.867 1.00 0.00 C ATOM 115 C GLY A 10 -2.404 -6.940 -0.321 1.00 0.00 C ATOM 116 O GLY A 10 -2.993 -6.810 0.764 1.00 0.00 O ATOM 0 H GLY A 10 -1.393 -4.776 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.976 -5.542 -1.873 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.575 -6.038 -0.943 1.00 0.00 H new ATOM 120 N ILE A 11 -2.423 -8.047 -1.025 1.00 0.00 N ATOM 121 CA ILE A 11 -3.092 -9.236 -0.536 1.00 0.00 C ATOM 122 C ILE A 11 -2.421 -9.678 0.763 1.00 0.00 C ATOM 123 O ILE A 11 -1.208 -9.928 0.800 1.00 0.00 O ATOM 124 CB ILE A 11 -3.062 -10.389 -1.582 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.777 -9.950 -2.873 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.713 -11.651 -1.014 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.721 -10.968 -3.992 1.00 0.00 C ATOM 0 H ILE A 11 -1.983 -8.152 -1.939 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.140 -8.997 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.022 -10.618 -1.816 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.821 -9.738 -2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.332 -9.018 -3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.682 -12.444 -1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.172 -11.970 -0.123 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.750 -11.440 -0.753 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.248 -10.580 -4.864 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.681 -11.164 -4.254 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.193 -11.894 -3.665 1.00 0.00 H new ATOM 139 N GLY A 12 -3.183 -9.690 1.822 1.00 0.00 N ATOM 140 CA GLY A 12 -2.658 -10.066 3.100 1.00 0.00 C ATOM 141 C GLY A 12 -2.579 -8.887 4.039 1.00 0.00 C ATOM 142 O GLY A 12 -2.232 -9.032 5.207 1.00 0.00 O ATOM 0 H GLY A 12 -4.172 -9.442 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.288 -10.840 3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.665 -10.498 2.973 1.00 0.00 H new ATOM 146 N TYR A 13 -2.875 -7.714 3.534 1.00 0.00 N ATOM 147 CA TYR A 13 -2.869 -6.527 4.349 1.00 0.00 C ATOM 148 C TYR A 13 -4.293 -6.003 4.449 1.00 0.00 C ATOM 149 O TYR A 13 -4.846 -5.485 3.471 1.00 0.00 O ATOM 150 CB TYR A 13 -1.930 -5.475 3.739 1.00 0.00 C ATOM 151 CG TYR A 13 -1.723 -4.228 4.581 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.761 -4.189 5.587 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.467 -3.090 4.354 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.559 -3.039 6.335 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.273 -1.948 5.095 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.326 -1.922 6.078 1.00 0.00 C ATOM 157 OH TYR A 13 -1.134 -0.764 6.799 1.00 0.00 O ATOM 0 H TYR A 13 -3.124 -7.557 2.557 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.502 -6.755 5.349 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.960 -5.938 3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.326 -5.177 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.164 -5.066 5.787 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.218 -3.095 3.578 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.192 -3.018 7.111 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.871 -1.070 4.899 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.759 -0.077 6.486 1.00 0.00 H new ATOM 167 N SER A 14 -4.881 -6.150 5.607 1.00 0.00 N ATOM 168 CA SER A 14 -6.251 -5.749 5.834 1.00 0.00 C ATOM 169 C SER A 14 -6.337 -4.517 6.745 1.00 0.00 C ATOM 170 O SER A 14 -7.410 -4.191 7.283 1.00 0.00 O ATOM 171 CB SER A 14 -6.989 -6.930 6.445 1.00 0.00 C ATOM 172 OG SER A 14 -6.266 -7.447 7.559 1.00 0.00 O ATOM 0 H SER A 14 -4.424 -6.553 6.425 1.00 0.00 H new ATOM 0 HA SER A 14 -6.710 -5.465 4.887 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.985 -6.620 6.762 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.122 -7.711 5.696 1.00 0.00 H new ATOM 0 HG SER A 14 -6.754 -8.205 7.942 1.00 0.00 H new ATOM 178 N GLY A 15 -5.218 -3.838 6.909 1.00 0.00 N ATOM 179 CA GLY A 15 -5.168 -2.659 7.751 1.00 0.00 C ATOM 180 C GLY A 15 -5.516 -1.390 6.989 1.00 0.00 C ATOM 181 O GLY A 15 -6.245 -1.456 5.997 1.00 0.00 O ATOM 0 H GLY A 15 -4.331 -4.083 6.470 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.860 -2.781 8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.170 -2.562 8.177 1.00 0.00 H new ATOM 185 N PRO A 16 -5.034 -0.215 7.441 1.00 0.00 N ATOM 186 CA PRO A 16 -5.273 1.065 6.753 1.00 0.00 C ATOM 187 C PRO A 16 -4.670 1.059 5.345 1.00 0.00 C ATOM 188 O PRO A 16 -3.444 1.063 5.182 1.00 0.00 O ATOM 189 CB PRO A 16 -4.573 2.101 7.648 1.00 0.00 C ATOM 190 CG PRO A 16 -3.617 1.307 8.477 1.00 0.00 C ATOM 191 CD PRO A 16 -4.246 -0.031 8.674 1.00 0.00 C ATOM 0 HA PRO A 16 -6.334 1.274 6.617 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.052 2.850 7.052 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.291 2.633 8.273 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.653 1.214 7.977 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.434 1.795 9.434 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.498 -0.814 8.795 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.877 -0.053 9.563 1.00 0.00 H new ATOM 199 N THR A 17 -5.533 1.033 4.349 1.00 0.00 N ATOM 200 CA THR A 17 -5.119 0.881 2.974 1.00 0.00 C ATOM 201 C THR A 17 -4.956 2.203 2.217 1.00 0.00 C ATOM 202 O THR A 17 -4.488 2.228 1.065 1.00 0.00 O ATOM 203 CB THR A 17 -6.088 -0.061 2.239 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.446 0.269 2.602 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.805 -1.517 2.594 1.00 0.00 C ATOM 0 H THR A 17 -6.542 1.117 4.474 1.00 0.00 H new ATOM 0 HA THR A 17 -4.121 0.443 2.998 1.00 0.00 H new ATOM 0 HB THR A 17 -5.948 0.066 1.165 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.065 -0.329 2.133 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.503 -2.163 2.062 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.785 -1.770 2.306 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.925 -1.660 3.668 1.00 0.00 H new ATOM 213 N VAL A 18 -5.326 3.290 2.836 1.00 0.00 N ATOM 214 CA VAL A 18 -5.197 4.581 2.204 1.00 0.00 C ATOM 215 C VAL A 18 -3.885 5.250 2.640 1.00 0.00 C ATOM 216 O VAL A 18 -3.513 5.210 3.827 1.00 0.00 O ATOM 217 CB VAL A 18 -6.441 5.495 2.485 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.655 5.731 3.971 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.350 6.817 1.727 1.00 0.00 C ATOM 0 H VAL A 18 -5.719 3.311 3.777 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.163 4.433 1.125 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.314 4.957 2.114 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.527 6.369 4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.816 4.776 4.472 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.775 6.217 4.393 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.229 7.423 1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.453 7.353 2.037 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.303 6.620 0.656 1.00 0.00 H new ATOM 229 N CYS A 19 -3.165 5.808 1.696 1.00 0.00 N ATOM 230 CA CYS A 19 -1.909 6.463 1.990 1.00 0.00 C ATOM 231 C CYS A 19 -2.141 7.923 2.262 1.00 0.00 C ATOM 232 O CYS A 19 -3.249 8.435 2.050 1.00 0.00 O ATOM 233 CB CYS A 19 -0.937 6.333 0.823 1.00 0.00 C ATOM 234 SG CYS A 19 -0.682 4.639 0.260 1.00 0.00 S ATOM 0 H CYS A 19 -3.428 5.822 0.711 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.480 5.980 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.306 6.930 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.024 6.755 1.116 1.00 0.00 H new ATOM 239 N ALA A 20 -1.128 8.581 2.759 1.00 0.00 N ATOM 240 CA ALA A 20 -1.176 9.995 2.969 1.00 0.00 C ATOM 241 C ALA A 20 -1.180 10.688 1.618 1.00 0.00 C ATOM 242 O ALA A 20 -0.510 10.229 0.671 1.00 0.00 O ATOM 243 CB ALA A 20 0.010 10.450 3.809 1.00 0.00 C ATOM 0 H ALA A 20 -0.246 8.146 3.029 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.084 10.257 3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.043 11.528 3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.015 9.948 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.938 10.200 3.294 1.00 0.00 H new ATOM 249 N SER A 21 -1.943 11.746 1.518 1.00 0.00 N ATOM 250 CA SER A 21 -2.070 12.501 0.307 1.00 0.00 C ATOM 251 C SER A 21 -0.701 12.977 -0.164 1.00 0.00 C ATOM 252 O SER A 21 0.114 13.464 0.627 1.00 0.00 O ATOM 253 CB SER A 21 -3.021 13.656 0.540 1.00 0.00 C ATOM 254 OG SER A 21 -4.286 13.168 0.975 1.00 0.00 O ATOM 0 H SER A 21 -2.501 12.110 2.291 1.00 0.00 H new ATOM 0 HA SER A 21 -2.481 11.873 -0.483 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.607 14.333 1.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.140 14.230 -0.379 1.00 0.00 H new ATOM 0 HG SER A 21 -4.894 13.922 1.125 1.00 0.00 H new ATOM 260 N GLY A 22 -0.449 12.804 -1.423 1.00 0.00 N ATOM 261 CA GLY A 22 0.844 13.083 -1.970 1.00 0.00 C ATOM 262 C GLY A 22 1.506 11.799 -2.400 1.00 0.00 C ATOM 263 O GLY A 22 2.519 11.813 -3.088 1.00 0.00 O ATOM 0 H GLY A 22 -1.132 12.466 -2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.751 13.757 -2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.461 13.590 -1.228 1.00 0.00 H new ATOM 267 N THR A 23 0.938 10.682 -1.965 1.00 0.00 N ATOM 268 CA THR A 23 1.384 9.371 -2.373 1.00 0.00 C ATOM 269 C THR A 23 0.164 8.514 -2.685 1.00 0.00 C ATOM 270 O THR A 23 -0.892 8.641 -2.032 1.00 0.00 O ATOM 271 CB THR A 23 2.261 8.657 -1.299 1.00 0.00 C ATOM 272 OG1 THR A 23 1.563 8.563 -0.044 1.00 0.00 O ATOM 273 CG2 THR A 23 3.581 9.378 -1.082 1.00 0.00 C ATOM 0 H THR A 23 0.151 10.668 -1.316 1.00 0.00 H new ATOM 0 HA THR A 23 2.013 9.500 -3.254 1.00 0.00 H new ATOM 0 HB THR A 23 2.467 7.655 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.879 9.263 0.003 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.164 8.851 -0.327 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.139 9.405 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.388 10.397 -0.745 1.00 0.00 H new ATOM 281 N THR A 24 0.275 7.686 -3.665 1.00 0.00 N ATOM 282 CA THR A 24 -0.812 6.843 -4.058 1.00 0.00 C ATOM 283 C THR A 24 -0.514 5.397 -3.748 1.00 0.00 C ATOM 284 O THR A 24 0.619 4.947 -3.922 1.00 0.00 O ATOM 285 CB THR A 24 -1.128 7.018 -5.556 1.00 0.00 C ATOM 286 OG1 THR A 24 0.087 6.932 -6.342 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.813 8.348 -5.807 1.00 0.00 C ATOM 0 H THR A 24 1.122 7.570 -4.221 1.00 0.00 H new ATOM 0 HA THR A 24 -1.689 7.141 -3.484 1.00 0.00 H new ATOM 0 HB THR A 24 -1.802 6.216 -5.857 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.850 6.775 -5.748 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.027 8.452 -6.871 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.745 8.389 -5.243 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.159 9.160 -5.488 1.00 0.00 H new ATOM 295 N CYS A 25 -1.499 4.692 -3.244 1.00 0.00 N ATOM 296 CA CYS A 25 -1.357 3.279 -2.977 1.00 0.00 C ATOM 297 C CYS A 25 -1.340 2.519 -4.285 1.00 0.00 C ATOM 298 O CYS A 25 -2.390 2.303 -4.899 1.00 0.00 O ATOM 299 CB CYS A 25 -2.500 2.767 -2.093 1.00 0.00 C ATOM 300 SG CYS A 25 -2.406 0.983 -1.738 1.00 0.00 S ATOM 0 H CYS A 25 -2.414 5.077 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.419 3.120 -2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.494 3.317 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.450 2.982 -2.582 1.00 0.00 H new ATOM 305 N GLN A 26 -0.161 2.176 -4.743 1.00 0.00 N ATOM 306 CA GLN A 26 -0.026 1.469 -5.979 1.00 0.00 C ATOM 307 C GLN A 26 0.374 0.042 -5.723 1.00 0.00 C ATOM 308 O GLN A 26 1.315 -0.237 -4.957 1.00 0.00 O ATOM 309 CB GLN A 26 0.964 2.160 -6.911 1.00 0.00 C ATOM 310 CG GLN A 26 0.550 3.575 -7.288 1.00 0.00 C ATOM 311 CD GLN A 26 1.447 4.197 -8.334 1.00 0.00 C ATOM 312 OE1 GLN A 26 2.016 3.504 -9.178 1.00 0.00 O ATOM 313 NE2 GLN A 26 1.553 5.494 -8.319 1.00 0.00 N ATOM 0 H GLN A 26 0.720 2.379 -4.270 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.995 1.471 -6.479 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.942 2.191 -6.432 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.072 1.567 -7.819 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.475 3.561 -7.659 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.557 4.199 -6.395 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.068 6.037 -7.605 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.121 5.967 -9.021 1.00 0.00 H new ATOM 322 N VAL A 27 -0.358 -0.855 -6.324 1.00 0.00 N ATOM 323 CA VAL A 27 -0.119 -2.267 -6.186 1.00 0.00 C ATOM 324 C VAL A 27 1.056 -2.667 -7.064 1.00 0.00 C ATOM 325 O VAL A 27 0.952 -2.673 -8.301 1.00 0.00 O ATOM 326 CB VAL A 27 -1.382 -3.087 -6.570 1.00 0.00 C ATOM 327 CG1 VAL A 27 -1.150 -4.586 -6.412 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.569 -2.651 -5.729 1.00 0.00 C ATOM 0 H VAL A 27 -1.146 -0.625 -6.930 1.00 0.00 H new ATOM 0 HA VAL A 27 0.114 -2.483 -5.143 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.595 -2.892 -7.621 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.055 -5.126 -6.690 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.329 -4.897 -7.058 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.899 -4.808 -5.375 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.447 -3.234 -6.009 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.347 -2.813 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.767 -1.593 -5.900 1.00 0.00 H new ATOM 338 N LEU A 28 2.170 -2.953 -6.434 1.00 0.00 N ATOM 339 CA LEU A 28 3.363 -3.346 -7.142 1.00 0.00 C ATOM 340 C LEU A 28 3.302 -4.838 -7.360 1.00 0.00 C ATOM 341 O LEU A 28 3.049 -5.315 -8.472 1.00 0.00 O ATOM 342 CB LEU A 28 4.624 -2.964 -6.338 1.00 0.00 C ATOM 343 CG LEU A 28 4.794 -1.478 -6.008 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.072 -1.248 -5.220 1.00 0.00 C ATOM 345 CD2 LEU A 28 4.791 -0.642 -7.275 1.00 0.00 C ATOM 0 H LEU A 28 2.274 -2.920 -5.420 1.00 0.00 H new ATOM 0 HA LEU A 28 3.419 -2.829 -8.100 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.616 -3.523 -5.403 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.499 -3.292 -6.898 1.00 0.00 H new ATOM 0 HG LEU A 28 3.950 -1.167 -5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.175 -0.186 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.032 -1.814 -4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.927 -1.579 -5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.913 0.410 -7.017 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.612 -0.955 -7.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.845 -0.780 -7.800 1.00 0.00 H new ATOM 357 N ASN A 29 3.489 -5.555 -6.301 1.00 0.00 N ATOM 358 CA ASN A 29 3.357 -6.982 -6.303 1.00 0.00 C ATOM 359 C ASN A 29 1.938 -7.266 -5.847 1.00 0.00 C ATOM 360 O ASN A 29 1.302 -6.371 -5.310 1.00 0.00 O ATOM 361 CB ASN A 29 4.368 -7.629 -5.337 1.00 0.00 C ATOM 362 CG ASN A 29 5.817 -7.359 -5.696 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.165 -7.188 -6.861 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.671 -7.330 -4.706 1.00 0.00 N ATOM 0 H ASN A 29 3.742 -5.163 -5.394 1.00 0.00 H new ATOM 0 HA ASN A 29 3.556 -7.396 -7.292 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.179 -7.262 -4.328 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.202 -8.706 -5.320 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.660 -7.161 -4.890 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.348 -7.476 -3.750 1.00 0.00 H new ATOM 371 N PRO A 30 1.406 -8.484 -6.024 1.00 0.00 N ATOM 372 CA PRO A 30 0.044 -8.801 -5.578 1.00 0.00 C ATOM 373 C PRO A 30 -0.099 -8.631 -4.068 1.00 0.00 C ATOM 374 O PRO A 30 -1.146 -8.230 -3.558 1.00 0.00 O ATOM 375 CB PRO A 30 -0.127 -10.279 -5.951 1.00 0.00 C ATOM 376 CG PRO A 30 0.903 -10.534 -6.994 1.00 0.00 C ATOM 377 CD PRO A 30 2.046 -9.627 -6.687 1.00 0.00 C ATOM 0 HA PRO A 30 -0.699 -8.147 -6.033 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.020 -10.924 -5.085 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.130 -10.477 -6.330 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.220 -11.577 -6.980 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.506 -10.335 -7.989 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.778 -10.109 -6.039 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.572 -9.323 -7.592 1.00 0.00 H new ATOM 385 N TYR A 31 0.961 -8.919 -3.352 1.00 0.00 N ATOM 386 CA TYR A 31 0.914 -8.837 -1.916 1.00 0.00 C ATOM 387 C TYR A 31 1.542 -7.537 -1.416 1.00 0.00 C ATOM 388 O TYR A 31 1.184 -7.033 -0.352 1.00 0.00 O ATOM 389 CB TYR A 31 1.663 -10.036 -1.319 1.00 0.00 C ATOM 390 CG TYR A 31 1.106 -11.391 -1.725 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.232 -12.078 -0.901 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.457 -11.981 -2.934 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.277 -13.305 -1.265 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.952 -13.205 -3.306 1.00 0.00 C ATOM 395 CZ TYR A 31 0.085 -13.864 -2.466 1.00 0.00 C ATOM 396 OH TYR A 31 -0.419 -15.096 -2.829 1.00 0.00 O ATOM 0 H TYR A 31 1.859 -9.210 -3.738 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.129 -8.851 -1.601 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.709 -9.982 -1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.640 -9.958 -0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.056 -11.644 0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.140 -11.468 -3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.958 -13.826 -0.608 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.234 -13.645 -4.251 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.065 -15.348 -3.707 1.00 0.00 H new ATOM 406 N TYR A 32 2.451 -6.985 -2.183 1.00 0.00 N ATOM 407 CA TYR A 32 3.107 -5.766 -1.786 1.00 0.00 C ATOM 408 C TYR A 32 2.614 -4.567 -2.587 1.00 0.00 C ATOM 409 O TYR A 32 2.880 -4.459 -3.783 1.00 0.00 O ATOM 410 CB TYR A 32 4.617 -5.920 -1.908 1.00 0.00 C ATOM 411 CG TYR A 32 5.422 -4.805 -1.292 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.518 -4.693 0.087 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.115 -3.891 -2.079 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.282 -3.709 0.669 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.875 -2.897 -1.500 1.00 0.00 C ATOM 416 CZ TYR A 32 6.956 -2.813 -0.125 1.00 0.00 C ATOM 417 OH TYR A 32 7.746 -1.845 0.462 1.00 0.00 O ATOM 0 H TYR A 32 2.752 -7.360 -3.083 1.00 0.00 H new ATOM 0 HA TYR A 32 2.855 -5.576 -0.743 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.910 -6.860 -1.441 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.876 -5.994 -2.964 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.983 -5.391 0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.057 -3.961 -3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.352 -3.641 1.745 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.404 -2.188 -2.119 1.00 0.00 H new ATOM 0 HH TYR A 32 8.631 -1.845 0.041 1.00 0.00 H new ATOM 427 N SER A 33 1.965 -3.667 -1.933 1.00 0.00 N ATOM 428 CA SER A 33 1.532 -2.442 -2.550 1.00 0.00 C ATOM 429 C SER A 33 2.153 -1.324 -1.763 1.00 0.00 C ATOM 430 O SER A 33 2.228 -1.422 -0.530 1.00 0.00 O ATOM 431 CB SER A 33 0.020 -2.353 -2.524 1.00 0.00 C ATOM 432 OG SER A 33 -0.549 -3.509 -3.110 1.00 0.00 O ATOM 0 H SER A 33 1.714 -3.752 -0.948 1.00 0.00 H new ATOM 0 HA SER A 33 1.837 -2.390 -3.595 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.328 -2.249 -1.496 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.308 -1.464 -3.063 1.00 0.00 H new ATOM 0 HG SER A 33 -1.441 -3.661 -2.734 1.00 0.00 H new ATOM 438 N GLN A 34 2.590 -0.290 -2.418 1.00 0.00 N ATOM 439 CA GLN A 34 3.338 0.726 -1.740 1.00 0.00 C ATOM 440 C GLN A 34 2.839 2.115 -2.101 1.00 0.00 C ATOM 441 O GLN A 34 2.368 2.347 -3.220 1.00 0.00 O ATOM 442 CB GLN A 34 4.821 0.558 -2.079 1.00 0.00 C ATOM 443 CG GLN A 34 5.755 1.459 -1.311 1.00 0.00 C ATOM 444 CD GLN A 34 7.200 1.182 -1.629 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.724 1.865 -2.590 1.00 0.00 O flip ATOM 446 NE2 GLN A 34 7.839 0.359 -0.990 1.00 0.00 N flip ATOM 0 H GLN A 34 2.443 -0.128 -3.414 1.00 0.00 H new ATOM 0 HA GLN A 34 3.201 0.616 -0.664 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.106 -0.478 -1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.958 0.741 -3.145 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.526 2.499 -1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.588 1.327 -0.242 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.390 -0.162 -0.237 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.821 0.193 -1.210 1.00 0.00 H new ATOM 455 N CYS A 35 2.902 3.007 -1.138 1.00 0.00 N ATOM 456 CA CYS A 35 2.519 4.388 -1.325 1.00 0.00 C ATOM 457 C CYS A 35 3.597 5.126 -2.098 1.00 0.00 C ATOM 458 O CYS A 35 4.722 5.342 -1.592 1.00 0.00 O ATOM 459 CB CYS A 35 2.293 5.047 0.019 1.00 0.00 C ATOM 460 SG CYS A 35 1.109 4.155 1.056 1.00 0.00 S ATOM 0 H CYS A 35 3.224 2.792 -0.194 1.00 0.00 H new ATOM 0 HA CYS A 35 1.591 4.426 -1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.245 5.121 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.935 6.065 -0.137 1.00 0.00 H new ATOM 465 N LEU A 36 3.266 5.476 -3.308 1.00 0.00 N ATOM 466 CA LEU A 36 4.155 6.133 -4.220 1.00 0.00 C ATOM 467 C LEU A 36 3.548 7.439 -4.661 1.00 0.00 C ATOM 468 O LEU A 36 4.136 8.493 -4.405 1.00 0.00 O ATOM 469 CB LEU A 36 4.415 5.238 -5.425 1.00 0.00 C ATOM 470 CG LEU A 36 5.158 3.936 -5.146 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.118 3.041 -6.357 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.599 4.231 -4.780 1.00 0.00 C ATOM 473 OXT LEU A 36 2.431 7.419 -5.213 1.00 0.00 O ATOM 0 H LEU A 36 2.339 5.306 -3.699 1.00 0.00 H new ATOM 0 HA LEU A 36 5.104 6.332 -3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.457 4.995 -5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.985 5.808 -6.159 1.00 0.00 H new ATOM 0 HG LEU A 36 4.670 3.429 -4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.652 2.115 -6.143 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.082 2.813 -6.606 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.591 3.547 -7.199 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.123 3.296 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.085 4.752 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.627 4.858 -3.889 1.00 0.00 H new