USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 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 180:sc= -0.0775 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.894 K(o=-0.97,f=-1.9!) USER MOD Set 2.1: A 24 THR OG1 : rot 4:sc= 1.7 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.607 K(o=2.3,f=0.71) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.811 K(o=-1.4,f=-4.1!) USER MOD Set 3.2: A 13 TYR OH : rot 110:sc= -0.558 USER MOD Single : A 1 THR N :NH3+ 156:sc= 0.119 (180deg=0.0115) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0687 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.0729 F(o=-1.9,f=-0.073) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -54:sc= -1.27! USER MOD Single : A 29 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 149:sc= 0.332 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.373 2.131 8.957 1.00 0.00 N ATOM 2 CA THR A 1 3.491 3.135 8.408 1.00 0.00 C ATOM 3 C THR A 1 3.892 3.422 6.956 1.00 0.00 C ATOM 4 O THR A 1 4.968 3.975 6.683 1.00 0.00 O ATOM 5 CB THR A 1 3.562 4.387 9.292 1.00 0.00 C ATOM 6 OG1 THR A 1 3.306 3.982 10.654 1.00 0.00 O ATOM 7 CG2 THR A 1 2.522 5.408 8.885 1.00 0.00 C ATOM 0 H1 THR A 1 4.393 2.216 9.993 1.00 0.00 H new ATOM 0 H2 THR A 1 4.029 1.185 8.694 1.00 0.00 H new ATOM 0 H3 THR A 1 5.332 2.268 8.579 1.00 0.00 H new ATOM 0 HA THR A 1 2.458 2.788 8.398 1.00 0.00 H new ATOM 0 HB THR A 1 4.546 4.843 9.186 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.347 4.765 11.241 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.599 6.283 9.531 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.690 5.705 7.850 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.527 4.972 8.981 1.00 0.00 H new ATOM 17 N GLN A 2 3.019 3.034 6.041 1.00 0.00 N ATOM 18 CA GLN A 2 3.294 3.059 4.626 1.00 0.00 C ATOM 19 C GLN A 2 3.401 4.487 4.095 1.00 0.00 C ATOM 20 O GLN A 2 2.520 5.317 4.320 1.00 0.00 O ATOM 21 CB GLN A 2 2.225 2.269 3.870 1.00 0.00 C ATOM 22 CG GLN A 2 2.519 2.080 2.399 1.00 0.00 C ATOM 23 CD GLN A 2 3.842 1.391 2.164 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.862 2.039 2.057 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.836 0.100 2.062 1.00 0.00 N ATOM 0 H GLN A 2 2.087 2.689 6.271 1.00 0.00 H new ATOM 0 HA GLN A 2 4.262 2.585 4.461 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.115 1.290 4.336 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.268 2.781 3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.721 1.494 1.943 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.524 3.051 1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.961 -0.415 2.157 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.707 -0.402 1.887 1.00 0.00 H new ATOM 34 N SER A 3 4.495 4.759 3.425 1.00 0.00 N ATOM 35 CA SER A 3 4.765 6.050 2.858 1.00 0.00 C ATOM 36 C SER A 3 3.935 6.313 1.591 1.00 0.00 C ATOM 37 O SER A 3 3.242 5.415 1.068 1.00 0.00 O ATOM 38 CB SER A 3 6.275 6.208 2.568 1.00 0.00 C ATOM 39 OG SER A 3 6.796 5.374 1.471 1.00 0.00 O ATOM 0 H SER A 3 5.233 4.075 3.258 1.00 0.00 H new ATOM 0 HA SER A 3 4.468 6.797 3.594 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.476 7.254 2.334 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.829 5.972 3.476 1.00 0.00 H new ATOM 0 HG SER A 3 7.755 5.542 1.360 1.00 0.00 H new ATOM 44 N HIS A 4 4.006 7.546 1.108 1.00 0.00 N ATOM 45 CA HIS A 4 3.297 7.966 -0.083 1.00 0.00 C ATOM 46 C HIS A 4 3.773 7.139 -1.282 1.00 0.00 C ATOM 47 O HIS A 4 4.977 6.941 -1.466 1.00 0.00 O ATOM 48 CB HIS A 4 3.551 9.464 -0.317 1.00 0.00 C ATOM 49 CG HIS A 4 2.595 10.141 -1.251 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.323 9.839 -1.593 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.872 11.336 -1.861 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.866 10.851 -2.383 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.814 11.743 -2.525 1.00 0.00 N flip ATOM 0 H HIS A 4 4.562 8.285 1.538 1.00 0.00 H new ATOM 0 HA HIS A 4 2.226 7.805 0.042 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.516 9.975 0.645 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.561 9.587 -0.707 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.802 9.008 -1.312 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.814 11.862 -1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.119 10.908 -2.821 1.00 0.00 H new ATOM 62 N TYR A 5 2.805 6.625 -2.049 1.00 0.00 N ATOM 63 CA TYR A 5 3.033 5.771 -3.231 1.00 0.00 C ATOM 64 C TYR A 5 3.377 4.334 -2.857 1.00 0.00 C ATOM 65 O TYR A 5 3.577 3.480 -3.737 1.00 0.00 O ATOM 66 CB TYR A 5 4.057 6.343 -4.239 1.00 0.00 C ATOM 67 CG TYR A 5 3.607 7.590 -4.964 1.00 0.00 C ATOM 68 CD1 TYR A 5 2.913 7.503 -6.161 1.00 0.00 C ATOM 69 CD2 TYR A 5 3.891 8.850 -4.465 1.00 0.00 C ATOM 70 CE1 TYR A 5 2.512 8.635 -6.837 1.00 0.00 C ATOM 71 CE2 TYR A 5 3.488 9.986 -5.134 1.00 0.00 C ATOM 72 CZ TYR A 5 2.805 9.875 -6.319 1.00 0.00 C ATOM 73 OH TYR A 5 2.402 11.015 -6.992 1.00 0.00 O ATOM 0 H TYR A 5 1.816 6.793 -1.865 1.00 0.00 H new ATOM 0 HA TYR A 5 2.073 5.764 -3.747 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.983 6.563 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.287 5.574 -4.977 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.683 6.531 -6.571 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.436 8.944 -3.538 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.971 8.549 -7.768 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.709 10.961 -4.726 1.00 0.00 H new ATOM 0 HH TYR A 5 2.687 11.808 -6.492 1.00 0.00 H new ATOM 83 N GLY A 6 3.412 4.048 -1.579 1.00 0.00 N ATOM 84 CA GLY A 6 3.690 2.713 -1.142 1.00 0.00 C ATOM 85 C GLY A 6 2.448 1.859 -1.166 1.00 0.00 C ATOM 86 O GLY A 6 1.321 2.391 -1.159 1.00 0.00 O ATOM 0 H GLY A 6 3.252 4.722 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.451 2.269 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.098 2.736 -0.132 1.00 0.00 H new ATOM 90 N GLN A 7 2.627 0.554 -1.214 1.00 0.00 N ATOM 91 CA GLN A 7 1.508 -0.351 -1.214 1.00 0.00 C ATOM 92 C GLN A 7 1.043 -0.592 0.206 1.00 0.00 C ATOM 93 O GLN A 7 1.704 -1.284 0.970 1.00 0.00 O ATOM 94 CB GLN A 7 1.851 -1.682 -1.885 1.00 0.00 C ATOM 95 CG GLN A 7 0.654 -2.624 -1.986 1.00 0.00 C ATOM 96 CD GLN A 7 0.993 -3.951 -2.624 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.885 -4.047 -3.461 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.269 -4.967 -2.270 1.00 0.00 N ATOM 0 H GLN A 7 3.540 0.101 -1.253 1.00 0.00 H new ATOM 0 HA GLN A 7 0.707 0.111 -1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.240 -1.489 -2.885 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.646 -2.172 -1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.253 -2.800 -0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.133 -2.140 -2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.465 -4.852 -1.571 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.433 -5.882 -2.691 1.00 0.00 H new ATOM 107 N CYS A 8 -0.069 -0.010 0.551 1.00 0.00 N ATOM 108 CA CYS A 8 -0.617 -0.127 1.893 1.00 0.00 C ATOM 109 C CYS A 8 -1.113 -1.526 2.190 1.00 0.00 C ATOM 110 O CYS A 8 -0.838 -2.076 3.241 1.00 0.00 O ATOM 111 CB CYS A 8 -1.711 0.911 2.109 1.00 0.00 C ATOM 112 SG CYS A 8 -2.818 1.116 0.669 1.00 0.00 S ATOM 0 H CYS A 8 -0.629 0.561 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 8 0.190 0.069 2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.306 0.625 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.249 1.871 2.342 1.00 0.00 H new ATOM 117 N GLY A 9 -1.799 -2.131 1.263 1.00 0.00 N ATOM 118 CA GLY A 9 -2.285 -3.433 1.548 1.00 0.00 C ATOM 119 C GLY A 9 -3.442 -3.849 0.712 1.00 0.00 C ATOM 120 O GLY A 9 -4.551 -3.340 0.861 1.00 0.00 O ATOM 0 H GLY A 9 -2.024 -1.756 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.475 -4.149 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.575 -3.479 2.598 1.00 0.00 H new ATOM 124 N GLY A 10 -3.165 -4.697 -0.223 1.00 0.00 N ATOM 125 CA GLY A 10 -4.195 -5.327 -0.976 1.00 0.00 C ATOM 126 C GLY A 10 -4.408 -6.712 -0.428 1.00 0.00 C ATOM 127 O GLY A 10 -3.866 -7.044 0.646 1.00 0.00 O ATOM 0 H GLY A 10 -2.218 -4.972 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.117 -4.749 -0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.919 -5.375 -2.029 1.00 0.00 H new ATOM 131 N ILE A 11 -5.149 -7.523 -1.133 1.00 0.00 N ATOM 132 CA ILE A 11 -5.360 -8.907 -0.741 1.00 0.00 C ATOM 133 C ILE A 11 -4.014 -9.656 -0.735 1.00 0.00 C ATOM 134 O ILE A 11 -3.358 -9.788 -1.769 1.00 0.00 O ATOM 135 CB ILE A 11 -6.342 -9.623 -1.710 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.684 -8.882 -1.748 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.547 -11.082 -1.287 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.654 -9.417 -2.777 1.00 0.00 C ATOM 0 H ILE A 11 -5.626 -7.253 -1.993 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.795 -8.913 0.258 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.910 -9.614 -2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.147 -8.940 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.499 -7.827 -1.952 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.237 -11.567 -1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.590 -11.604 -1.304 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.959 -11.114 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.578 -8.840 -2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.213 -9.334 -3.770 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.871 -10.463 -2.563 1.00 0.00 H new ATOM 150 N GLY A 12 -3.594 -10.082 0.430 1.00 0.00 N ATOM 151 CA GLY A 12 -2.359 -10.824 0.543 1.00 0.00 C ATOM 152 C GLY A 12 -1.216 -9.976 1.062 1.00 0.00 C ATOM 153 O GLY A 12 -0.079 -10.428 1.130 1.00 0.00 O ATOM 0 H GLY A 12 -4.085 -9.930 1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.509 -11.673 1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.092 -11.229 -0.433 1.00 0.00 H new ATOM 157 N TYR A 13 -1.498 -8.745 1.404 1.00 0.00 N ATOM 158 CA TYR A 13 -0.483 -7.876 1.948 1.00 0.00 C ATOM 159 C TYR A 13 -0.885 -7.516 3.372 1.00 0.00 C ATOM 160 O TYR A 13 -1.993 -7.036 3.599 1.00 0.00 O ATOM 161 CB TYR A 13 -0.338 -6.622 1.073 1.00 0.00 C ATOM 162 CG TYR A 13 0.851 -5.729 1.410 1.00 0.00 C ATOM 163 CD1 TYR A 13 0.805 -4.822 2.461 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.018 -5.789 0.655 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.879 -4.008 2.753 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.098 -4.978 0.942 1.00 0.00 C ATOM 167 CZ TYR A 13 3.024 -4.090 1.990 1.00 0.00 C ATOM 168 OH TYR A 13 4.095 -3.275 2.272 1.00 0.00 O ATOM 0 H TYR A 13 -2.421 -8.321 1.316 1.00 0.00 H new ATOM 0 HA TYR A 13 0.486 -8.376 1.961 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.255 -6.933 0.032 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.251 -6.032 1.158 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.090 -4.753 3.062 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.080 -6.483 -0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.823 -3.310 3.575 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.997 -5.041 0.346 1.00 0.00 H new ATOM 0 HH TYR A 13 4.827 -3.813 2.640 1.00 0.00 H new ATOM 178 N SER A 14 -0.008 -7.765 4.311 1.00 0.00 N ATOM 179 CA SER A 14 -0.302 -7.545 5.714 1.00 0.00 C ATOM 180 C SER A 14 0.819 -6.759 6.413 1.00 0.00 C ATOM 181 O SER A 14 0.974 -6.822 7.643 1.00 0.00 O ATOM 182 CB SER A 14 -0.498 -8.906 6.364 1.00 0.00 C ATOM 183 OG SER A 14 0.592 -9.782 6.044 1.00 0.00 O ATOM 0 H SER A 14 0.929 -8.125 4.131 1.00 0.00 H new ATOM 0 HA SER A 14 -1.205 -6.943 5.810 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.573 -8.791 7.445 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.436 -9.345 6.024 1.00 0.00 H new ATOM 0 HG SER A 14 0.449 -10.652 6.472 1.00 0.00 H new ATOM 189 N GLY A 15 1.573 -6.010 5.637 1.00 0.00 N ATOM 190 CA GLY A 15 2.669 -5.240 6.187 1.00 0.00 C ATOM 191 C GLY A 15 2.220 -3.878 6.664 1.00 0.00 C ATOM 192 O GLY A 15 1.246 -3.779 7.431 1.00 0.00 O ATOM 0 H GLY A 15 1.449 -5.918 4.629 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.115 -5.786 7.018 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.445 -5.122 5.430 1.00 0.00 H new ATOM 196 N PRO A 16 2.915 -2.805 6.269 1.00 0.00 N ATOM 197 CA PRO A 16 2.511 -1.456 6.608 1.00 0.00 C ATOM 198 C PRO A 16 1.233 -1.060 5.876 1.00 0.00 C ATOM 199 O PRO A 16 1.262 -0.631 4.726 1.00 0.00 O ATOM 200 CB PRO A 16 3.690 -0.588 6.179 1.00 0.00 C ATOM 201 CG PRO A 16 4.394 -1.382 5.137 1.00 0.00 C ATOM 202 CD PRO A 16 4.162 -2.826 5.481 1.00 0.00 C ATOM 0 HA PRO A 16 2.283 -1.347 7.668 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.352 0.370 5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.347 -0.371 7.021 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.007 -1.151 4.144 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.459 -1.151 5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.059 -3.439 4.585 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.991 -3.238 6.056 1.00 0.00 H new ATOM 210 N THR A 17 0.131 -1.262 6.540 1.00 0.00 N ATOM 211 CA THR A 17 -1.172 -1.026 5.992 1.00 0.00 C ATOM 212 C THR A 17 -1.618 0.396 6.251 1.00 0.00 C ATOM 213 O THR A 17 -2.275 1.029 5.421 1.00 0.00 O ATOM 214 CB THR A 17 -2.175 -2.021 6.600 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.011 -2.038 8.041 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.952 -3.425 6.047 1.00 0.00 C ATOM 0 H THR A 17 0.114 -1.604 7.501 1.00 0.00 H new ATOM 0 HA THR A 17 -1.129 -1.172 4.913 1.00 0.00 H new ATOM 0 HB THR A 17 -3.185 -1.705 6.339 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.649 -2.669 8.435 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.673 -4.110 6.492 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.081 -3.415 4.965 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.942 -3.755 6.288 1.00 0.00 H new ATOM 224 N VAL A 18 -1.247 0.898 7.402 1.00 0.00 N ATOM 225 CA VAL A 18 -1.587 2.232 7.776 1.00 0.00 C ATOM 226 C VAL A 18 -0.645 3.189 7.083 1.00 0.00 C ATOM 227 O VAL A 18 0.578 3.103 7.247 1.00 0.00 O ATOM 228 CB VAL A 18 -1.528 2.434 9.313 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.951 3.843 9.690 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.409 1.412 10.023 1.00 0.00 C ATOM 0 H VAL A 18 -0.703 0.389 8.098 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.614 2.428 7.468 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.496 2.287 9.632 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.901 3.960 10.773 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.283 4.562 9.216 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.972 4.019 9.352 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.354 1.570 11.100 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.441 1.528 9.691 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.063 0.406 9.786 1.00 0.00 H new ATOM 240 N CYS A 19 -1.209 4.041 6.279 1.00 0.00 N ATOM 241 CA CYS A 19 -0.472 5.030 5.527 1.00 0.00 C ATOM 242 C CYS A 19 -0.035 6.172 6.428 1.00 0.00 C ATOM 243 O CYS A 19 -0.626 6.394 7.490 1.00 0.00 O ATOM 244 CB CYS A 19 -1.356 5.564 4.413 1.00 0.00 C ATOM 245 SG CYS A 19 -1.987 4.281 3.294 1.00 0.00 S ATOM 0 H CYS A 19 -2.216 4.074 6.120 1.00 0.00 H new ATOM 0 HA CYS A 19 0.420 4.566 5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.200 6.094 4.855 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.791 6.293 3.832 1.00 0.00 H new ATOM 250 N ALA A 20 1.010 6.866 6.029 1.00 0.00 N ATOM 251 CA ALA A 20 1.510 7.999 6.768 1.00 0.00 C ATOM 252 C ALA A 20 0.509 9.144 6.722 1.00 0.00 C ATOM 253 O ALA A 20 -0.327 9.218 5.795 1.00 0.00 O ATOM 254 CB ALA A 20 2.862 8.435 6.219 1.00 0.00 C ATOM 0 H ALA A 20 1.536 6.657 5.180 1.00 0.00 H new ATOM 0 HA ALA A 20 1.645 7.707 7.809 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.226 9.291 6.787 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.572 7.613 6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.756 8.714 5.171 1.00 0.00 H new ATOM 260 N SER A 21 0.575 10.003 7.711 1.00 0.00 N ATOM 261 CA SER A 21 -0.311 11.135 7.829 1.00 0.00 C ATOM 262 C SER A 21 -0.232 12.012 6.572 1.00 0.00 C ATOM 263 O SER A 21 0.831 12.568 6.242 1.00 0.00 O ATOM 264 CB SER A 21 0.067 11.930 9.070 1.00 0.00 C ATOM 265 OG SER A 21 0.142 11.076 10.220 1.00 0.00 O ATOM 0 H SER A 21 1.256 9.934 8.467 1.00 0.00 H new ATOM 0 HA SER A 21 -1.340 10.787 7.925 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.027 12.422 8.914 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.669 12.715 9.242 1.00 0.00 H new ATOM 0 HG SER A 21 0.388 11.607 11.006 1.00 0.00 H new ATOM 271 N GLY A 22 -1.326 12.071 5.852 1.00 0.00 N ATOM 272 CA GLY A 22 -1.381 12.830 4.638 1.00 0.00 C ATOM 273 C GLY A 22 -1.732 11.951 3.462 1.00 0.00 C ATOM 274 O GLY A 22 -2.168 12.432 2.412 1.00 0.00 O ATOM 0 H GLY A 22 -2.195 11.595 6.094 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.121 13.624 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.419 13.311 4.462 1.00 0.00 H new ATOM 278 N THR A 23 -1.564 10.666 3.624 1.00 0.00 N ATOM 279 CA THR A 23 -1.843 9.743 2.558 1.00 0.00 C ATOM 280 C THR A 23 -3.004 8.825 2.929 1.00 0.00 C ATOM 281 O THR A 23 -3.192 8.490 4.104 1.00 0.00 O ATOM 282 CB THR A 23 -0.598 8.897 2.205 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.151 8.150 3.334 1.00 0.00 O ATOM 284 CG2 THR A 23 0.530 9.773 1.741 1.00 0.00 C ATOM 0 H THR A 23 -1.234 10.234 4.487 1.00 0.00 H new ATOM 0 HA THR A 23 -2.119 10.330 1.682 1.00 0.00 H new ATOM 0 HB THR A 23 -0.889 8.215 1.406 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.010 8.755 4.092 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.395 9.155 1.499 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.220 10.327 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.796 10.474 2.532 1.00 0.00 H new ATOM 292 N THR A 24 -3.782 8.450 1.952 1.00 0.00 N ATOM 293 CA THR A 24 -4.893 7.555 2.138 1.00 0.00 C ATOM 294 C THR A 24 -4.677 6.298 1.315 1.00 0.00 C ATOM 295 O THR A 24 -4.189 6.375 0.191 1.00 0.00 O ATOM 296 CB THR A 24 -6.243 8.231 1.765 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.160 8.898 0.479 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.683 9.223 2.835 1.00 0.00 C ATOM 0 H THR A 24 -3.661 8.762 0.988 1.00 0.00 H new ATOM 0 HA THR A 24 -4.947 7.290 3.194 1.00 0.00 H new ATOM 0 HB THR A 24 -6.989 7.439 1.700 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.283 8.726 0.078 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.630 9.677 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.808 8.702 3.784 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.926 10.000 2.944 1.00 0.00 H new ATOM 306 N CYS A 25 -4.990 5.155 1.879 1.00 0.00 N ATOM 307 CA CYS A 25 -4.814 3.889 1.194 1.00 0.00 C ATOM 308 C CYS A 25 -5.839 3.755 0.074 1.00 0.00 C ATOM 309 O CYS A 25 -7.019 3.500 0.318 1.00 0.00 O ATOM 310 CB CYS A 25 -4.921 2.713 2.187 1.00 0.00 C ATOM 311 SG CYS A 25 -4.688 1.054 1.452 1.00 0.00 S ATOM 0 H CYS A 25 -5.372 5.073 2.821 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.817 3.863 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.179 2.853 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.901 2.748 2.664 1.00 0.00 H new ATOM 316 N GLN A 26 -5.397 3.985 -1.128 1.00 0.00 N ATOM 317 CA GLN A 26 -6.237 3.912 -2.288 1.00 0.00 C ATOM 318 C GLN A 26 -6.200 2.525 -2.847 1.00 0.00 C ATOM 319 O GLN A 26 -5.141 2.048 -3.283 1.00 0.00 O ATOM 320 CB GLN A 26 -5.761 4.906 -3.347 1.00 0.00 C ATOM 321 CG GLN A 26 -5.830 6.340 -2.891 1.00 0.00 C ATOM 322 CD GLN A 26 -7.240 6.803 -2.674 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.169 6.361 -3.352 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.426 7.653 -1.717 1.00 0.00 N ATOM 0 H GLN A 26 -4.429 4.232 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.259 4.162 -2.002 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.733 4.669 -3.623 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.367 4.788 -4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.267 6.451 -1.964 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.351 6.978 -3.634 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.631 7.996 -1.178 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.368 7.980 -1.501 1.00 0.00 H new ATOM 333 N VAL A 27 -7.318 1.868 -2.821 1.00 0.00 N ATOM 334 CA VAL A 27 -7.408 0.549 -3.374 1.00 0.00 C ATOM 335 C VAL A 27 -7.559 0.696 -4.874 1.00 0.00 C ATOM 336 O VAL A 27 -8.629 1.061 -5.379 1.00 0.00 O ATOM 337 CB VAL A 27 -8.598 -0.261 -2.788 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.589 -1.685 -3.323 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.554 -0.264 -1.265 1.00 0.00 C ATOM 0 H VAL A 27 -8.186 2.224 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.507 -0.008 -3.119 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.524 0.221 -3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.429 -2.237 -2.902 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.675 -1.666 -4.409 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.656 -2.174 -3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.397 -0.837 -0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.622 -0.718 -0.929 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.612 0.760 -0.897 1.00 0.00 H new ATOM 349 N LEU A 28 -6.477 0.502 -5.572 1.00 0.00 N ATOM 350 CA LEU A 28 -6.456 0.662 -7.006 1.00 0.00 C ATOM 351 C LEU A 28 -6.941 -0.610 -7.654 1.00 0.00 C ATOM 352 O LEU A 28 -7.775 -0.603 -8.566 1.00 0.00 O ATOM 353 CB LEU A 28 -5.033 1.000 -7.472 1.00 0.00 C ATOM 354 CG LEU A 28 -4.422 2.291 -6.896 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.000 2.461 -7.363 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.227 3.494 -7.308 1.00 0.00 C ATOM 0 H LEU A 28 -5.582 0.228 -5.167 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.115 1.481 -7.296 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.380 0.166 -7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.037 1.077 -8.559 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.436 2.207 -5.809 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.587 3.379 -6.945 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.404 1.611 -7.031 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.979 2.516 -8.451 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.776 4.394 -6.889 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.241 3.567 -8.395 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.247 3.393 -6.938 1.00 0.00 H new ATOM 368 N ASN A 29 -6.456 -1.692 -7.134 1.00 0.00 N ATOM 369 CA ASN A 29 -6.748 -3.010 -7.606 1.00 0.00 C ATOM 370 C ASN A 29 -6.981 -3.844 -6.368 1.00 0.00 C ATOM 371 O ASN A 29 -6.608 -3.406 -5.293 1.00 0.00 O ATOM 372 CB ASN A 29 -5.549 -3.575 -8.402 1.00 0.00 C ATOM 373 CG ASN A 29 -5.214 -2.810 -9.667 1.00 0.00 C ATOM 374 OD1 ASN A 29 -5.724 -3.116 -10.750 1.00 0.00 O ATOM 375 ND2 ASN A 29 -4.341 -1.838 -9.560 1.00 0.00 N ATOM 0 H ASN A 29 -5.820 -1.682 -6.337 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.612 -3.014 -8.270 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.672 -3.583 -7.755 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.761 -4.611 -8.665 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.064 -1.308 -10.386 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.939 -1.611 -8.650 1.00 0.00 H new ATOM 382 N PRO A 30 -7.587 -5.040 -6.470 1.00 0.00 N ATOM 383 CA PRO A 30 -7.860 -5.877 -5.294 1.00 0.00 C ATOM 384 C PRO A 30 -6.592 -6.224 -4.497 1.00 0.00 C ATOM 385 O PRO A 30 -6.623 -6.328 -3.270 1.00 0.00 O ATOM 386 CB PRO A 30 -8.483 -7.149 -5.883 1.00 0.00 C ATOM 387 CG PRO A 30 -8.989 -6.746 -7.224 1.00 0.00 C ATOM 388 CD PRO A 30 -8.072 -5.665 -7.712 1.00 0.00 C ATOM 0 HA PRO A 30 -8.505 -5.360 -4.584 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.746 -7.948 -5.963 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.290 -7.521 -5.252 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.991 -7.593 -7.910 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.016 -6.386 -7.160 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.252 -6.071 -8.304 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.597 -4.948 -8.344 1.00 0.00 H new ATOM 396 N TYR A 31 -5.480 -6.403 -5.181 1.00 0.00 N ATOM 397 CA TYR A 31 -4.266 -6.744 -4.486 1.00 0.00 C ATOM 398 C TYR A 31 -3.335 -5.528 -4.419 1.00 0.00 C ATOM 399 O TYR A 31 -2.521 -5.410 -3.500 1.00 0.00 O ATOM 400 CB TYR A 31 -3.555 -7.914 -5.205 1.00 0.00 C ATOM 401 CG TYR A 31 -4.387 -9.193 -5.371 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.479 -9.240 -6.232 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.062 -10.352 -4.690 1.00 0.00 C ATOM 404 CE1 TYR A 31 -6.215 -10.384 -6.401 1.00 0.00 C ATOM 405 CE2 TYR A 31 -4.799 -11.510 -4.855 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.877 -11.515 -5.714 1.00 0.00 C ATOM 407 OH TYR A 31 -6.611 -12.668 -5.897 1.00 0.00 O ATOM 0 H TYR A 31 -5.396 -6.319 -6.194 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.517 -7.051 -3.471 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.243 -7.574 -6.192 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.649 -8.160 -4.651 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.754 -8.352 -6.782 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.217 -10.352 -4.017 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.059 -10.391 -7.075 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.532 -12.406 -4.314 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.242 -13.383 -5.337 1.00 0.00 H new ATOM 417 N TYR A 32 -3.458 -4.621 -5.371 1.00 0.00 N ATOM 418 CA TYR A 32 -2.653 -3.420 -5.327 1.00 0.00 C ATOM 419 C TYR A 32 -3.386 -2.226 -4.709 1.00 0.00 C ATOM 420 O TYR A 32 -4.319 -1.673 -5.305 1.00 0.00 O ATOM 421 CB TYR A 32 -2.067 -3.065 -6.691 1.00 0.00 C ATOM 422 CG TYR A 32 -1.060 -1.937 -6.626 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.283 -0.723 -7.267 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.120 -2.091 -5.910 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.350 0.292 -7.197 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.046 -1.079 -5.832 1.00 0.00 C ATOM 427 CZ TYR A 32 0.809 0.106 -6.478 1.00 0.00 C ATOM 428 OH TYR A 32 1.748 1.108 -6.418 1.00 0.00 O ATOM 0 H TYR A 32 -4.093 -4.691 -6.166 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.821 -3.653 -4.662 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.589 -3.948 -7.116 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.876 -2.785 -7.366 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.195 -0.573 -7.825 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.314 -3.025 -5.404 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.529 1.228 -7.704 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.955 -1.217 -5.265 1.00 0.00 H new ATOM 0 HH TYR A 32 2.505 0.815 -5.869 1.00 0.00 H new ATOM 438 N SER A 33 -2.914 -1.788 -3.588 1.00 0.00 N ATOM 439 CA SER A 33 -3.439 -0.617 -2.932 1.00 0.00 C ATOM 440 C SER A 33 -2.268 0.336 -2.708 1.00 0.00 C ATOM 441 O SER A 33 -1.171 -0.121 -2.432 1.00 0.00 O ATOM 442 CB SER A 33 -4.085 -1.019 -1.603 1.00 0.00 C ATOM 443 OG SER A 33 -5.065 -2.023 -1.795 1.00 0.00 O ATOM 0 H SER A 33 -2.144 -2.233 -3.089 1.00 0.00 H new ATOM 0 HA SER A 33 -4.205 -0.131 -3.536 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.319 -1.381 -0.918 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.542 -0.145 -1.138 1.00 0.00 H new ATOM 0 HG SER A 33 -5.108 -2.595 -1.000 1.00 0.00 H new ATOM 449 N GLN A 34 -2.474 1.619 -2.847 1.00 0.00 N ATOM 450 CA GLN A 34 -1.389 2.584 -2.736 1.00 0.00 C ATOM 451 C GLN A 34 -1.791 3.798 -1.902 1.00 0.00 C ATOM 452 O GLN A 34 -2.877 4.325 -2.059 1.00 0.00 O ATOM 453 CB GLN A 34 -0.928 3.002 -4.141 1.00 0.00 C ATOM 454 CG GLN A 34 0.041 4.165 -4.170 1.00 0.00 C ATOM 455 CD GLN A 34 0.566 4.448 -5.552 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.024 5.191 -6.313 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.716 3.915 -5.857 1.00 0.00 N ATOM 0 H GLN A 34 -3.387 2.032 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.558 2.109 -2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.460 2.145 -4.625 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.805 3.263 -4.734 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.455 5.056 -3.785 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.877 3.953 -3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.183 3.296 -5.194 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.149 4.117 -6.758 1.00 0.00 H new ATOM 466 N CYS A 35 -0.918 4.221 -1.013 1.00 0.00 N ATOM 467 CA CYS A 35 -1.183 5.385 -0.186 1.00 0.00 C ATOM 468 C CYS A 35 -0.985 6.670 -0.977 1.00 0.00 C ATOM 469 O CYS A 35 0.143 7.001 -1.383 1.00 0.00 O ATOM 470 CB CYS A 35 -0.290 5.397 1.048 1.00 0.00 C ATOM 471 SG CYS A 35 -0.422 3.908 2.064 1.00 0.00 S ATOM 0 H CYS A 35 -0.016 3.777 -0.842 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.222 5.326 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.746 5.519 0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.542 6.264 1.658 1.00 0.00 H new ATOM 476 N LEU A 36 -2.066 7.370 -1.203 1.00 0.00 N ATOM 477 CA LEU A 36 -2.077 8.625 -1.903 1.00 0.00 C ATOM 478 C LEU A 36 -2.675 9.677 -0.997 1.00 0.00 C ATOM 479 O LEU A 36 -2.000 10.646 -0.679 1.00 0.00 O ATOM 480 CB LEU A 36 -2.860 8.524 -3.220 1.00 0.00 C ATOM 481 CG LEU A 36 -2.318 7.524 -4.255 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.201 7.495 -5.488 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.887 7.871 -4.645 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.796 9.474 -0.500 1.00 0.00 O ATOM 0 H LEU A 36 -2.991 7.072 -0.895 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.055 8.902 -2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.890 8.252 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.887 9.512 -3.679 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.324 6.534 -3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.799 6.781 -6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.210 7.196 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.229 8.487 -5.939 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.525 7.150 -5.378 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.860 8.872 -5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.251 7.840 -3.760 1.00 0.00 H new