USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 20 LYS NZ :NH3+ -174:sc= 0.343 (180deg=0) USER MOD Set 1.2: A 25 GLN : amide:sc= 0.034 K(o=0.38,f=-0.91) USER MOD Single : A 1 GLU N :NH3+ -108:sc= 0.0651 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.11) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -160:sc= -0.305 (180deg=-1.01) USER MOD Single : A 14 THR OG1 : rot 97:sc= 1.2 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0205 USER MOD Single : A 24 TYR OH : rot 137:sc= -2.44! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 18.704 3.306 4.660 1.00 10.97 N ATOM 2 CA GLU A 1 17.500 3.441 5.506 1.00 10.49 C ATOM 3 C GLU A 1 16.272 3.657 4.629 1.00 9.37 C ATOM 4 O GLU A 1 16.371 4.211 3.539 1.00 9.20 O ATOM 5 CB GLU A 1 17.667 4.615 6.472 1.00 11.09 C ATOM 6 CG GLU A 1 16.546 4.732 7.489 1.00 11.64 C ATOM 7 CD GLU A 1 16.662 5.976 8.338 1.00 11.98 C ATOM 8 OE1 GLU A 1 17.440 5.962 9.311 1.00 12.27 O ATOM 9 OE2 GLU A 1 15.975 6.975 8.038 1.00 12.12 O ATOM 0 H1 GLU A 1 19.025 2.317 4.668 1.00 10.97 H new ATOM 0 H2 GLU A 1 18.477 3.589 3.685 1.00 10.97 H new ATOM 0 H3 GLU A 1 19.459 3.917 5.031 1.00 10.97 H new ATOM 0 HA GLU A 1 17.368 2.526 6.083 1.00 10.49 H new ATOM 0 HB2 GLU A 1 18.615 4.508 7.000 1.00 11.09 H new ATOM 0 HB3 GLU A 1 17.724 5.540 5.899 1.00 11.09 H new ATOM 0 HG2 GLU A 1 15.588 4.739 6.969 1.00 11.64 H new ATOM 0 HG3 GLU A 1 16.552 3.854 8.134 1.00 11.64 H new ATOM 18 N ASN A 2 15.115 3.213 5.096 1.00 8.78 N ATOM 19 CA ASN A 2 13.886 3.377 4.340 1.00 7.79 C ATOM 20 C ASN A 2 12.893 4.255 5.094 1.00 7.65 C ATOM 21 O ASN A 2 12.667 4.080 6.294 1.00 8.01 O ATOM 22 CB ASN A 2 13.269 2.011 3.994 1.00 7.44 C ATOM 23 CG ASN A 2 13.211 1.046 5.174 1.00 7.71 C ATOM 24 OD1 ASN A 2 13.090 1.447 6.330 1.00 8.08 O ATOM 25 ND2 ASN A 2 13.313 -0.246 4.890 1.00 7.83 N ATOM 0 H ASN A 2 15.003 2.738 5.992 1.00 8.78 H new ATOM 0 HA ASN A 2 14.130 3.880 3.404 1.00 7.79 H new ATOM 0 HB2 ASN A 2 12.260 2.165 3.612 1.00 7.44 H new ATOM 0 HB3 ASN A 2 13.847 1.554 3.191 1.00 7.44 H new ATOM 0 HD21 ASN A 2 13.292 -0.936 5.641 1.00 7.83 H new ATOM 0 HD22 ASN A 2 13.412 -0.549 3.921 1.00 7.83 H new ATOM 32 N PHE A 3 12.349 5.238 4.397 1.00 7.41 N ATOM 33 CA PHE A 3 11.335 6.112 4.964 1.00 7.58 C ATOM 34 C PHE A 3 9.951 5.548 4.666 1.00 7.13 C ATOM 35 O PHE A 3 9.815 4.616 3.871 1.00 7.38 O ATOM 36 CB PHE A 3 11.473 7.541 4.418 1.00 7.90 C ATOM 37 CG PHE A 3 11.254 7.664 2.930 1.00 7.64 C ATOM 38 CD1 PHE A 3 12.210 7.215 2.030 1.00 7.41 C ATOM 39 CD2 PHE A 3 10.098 8.247 2.434 1.00 7.93 C ATOM 40 CE1 PHE A 3 12.015 7.340 0.667 1.00 7.55 C ATOM 41 CE2 PHE A 3 9.896 8.372 1.072 1.00 8.05 C ATOM 42 CZ PHE A 3 10.855 7.919 0.188 1.00 7.90 C ATOM 0 H PHE A 3 12.595 5.452 3.430 1.00 7.41 H new ATOM 0 HA PHE A 3 11.474 6.159 6.044 1.00 7.58 H new ATOM 0 HB2 PHE A 3 10.759 8.184 4.932 1.00 7.90 H new ATOM 0 HB3 PHE A 3 12.469 7.914 4.658 1.00 7.90 H new ATOM 0 HD1 PHE A 3 13.118 6.762 2.399 1.00 7.41 H new ATOM 0 HD2 PHE A 3 9.346 8.608 3.120 1.00 7.93 H new ATOM 0 HE1 PHE A 3 12.768 6.986 -0.022 1.00 7.55 H new ATOM 0 HE2 PHE A 3 8.988 8.824 0.700 1.00 8.05 H new ATOM 0 HZ PHE A 3 10.699 8.017 -0.876 1.00 7.90 H new ATOM 52 N SER A 4 8.927 6.105 5.295 1.00 6.78 N ATOM 53 CA SER A 4 7.566 5.662 5.051 1.00 6.66 C ATOM 54 C SER A 4 7.047 6.243 3.737 1.00 5.87 C ATOM 55 O SER A 4 6.370 7.272 3.717 1.00 6.04 O ATOM 56 CB SER A 4 6.666 6.051 6.226 1.00 7.24 C ATOM 57 OG SER A 4 7.169 5.501 7.436 1.00 7.87 O ATOM 0 H SER A 4 9.013 6.861 5.975 1.00 6.78 H new ATOM 0 HA SER A 4 7.555 4.576 4.964 1.00 6.66 H new ATOM 0 HB2 SER A 4 6.611 7.137 6.307 1.00 7.24 H new ATOM 0 HB3 SER A 4 5.652 5.693 6.050 1.00 7.24 H new ATOM 0 HG SER A 4 6.585 5.759 8.180 1.00 7.87 H new ATOM 63 N GLY A 5 7.436 5.602 2.643 1.00 5.33 N ATOM 64 CA GLY A 5 7.015 6.021 1.323 1.00 4.84 C ATOM 65 C GLY A 5 7.716 5.209 0.254 1.00 4.13 C ATOM 66 O GLY A 5 8.355 5.759 -0.642 1.00 4.49 O ATOM 0 H GLY A 5 8.047 4.785 2.650 1.00 5.33 H new ATOM 0 HA2 GLY A 5 5.936 5.904 1.226 1.00 4.84 H new ATOM 0 HA3 GLY A 5 7.235 7.080 1.185 1.00 4.84 H new ATOM 70 N GLY A 6 7.610 3.889 0.361 1.00 3.56 N ATOM 71 CA GLY A 6 8.316 3.009 -0.555 1.00 3.26 C ATOM 72 C GLY A 6 7.619 2.863 -1.889 1.00 2.41 C ATOM 73 O GLY A 6 8.225 2.430 -2.865 1.00 2.70 O ATOM 0 H GLY A 6 7.048 3.411 1.066 1.00 3.56 H new ATOM 0 HA2 GLY A 6 9.323 3.395 -0.717 1.00 3.26 H new ATOM 0 HA3 GLY A 6 8.421 2.026 -0.097 1.00 3.26 H new ATOM 77 N CYS A 7 6.346 3.220 -1.940 1.00 1.63 N ATOM 78 CA CYS A 7 5.595 3.125 -3.176 1.00 0.88 C ATOM 79 C CYS A 7 4.919 4.459 -3.479 1.00 0.58 C ATOM 80 O CYS A 7 4.819 5.317 -2.601 1.00 0.75 O ATOM 81 CB CYS A 7 4.574 1.984 -3.100 1.00 0.51 C ATOM 82 SG CYS A 7 4.113 1.313 -4.729 1.00 1.33 S ATOM 0 H CYS A 7 5.816 3.576 -1.144 1.00 1.63 H new ATOM 0 HA CYS A 7 6.281 2.898 -3.993 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.983 1.181 -2.488 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.676 2.343 -2.596 1.00 0.51 H new ATOM 87 N VAL A 8 4.466 4.627 -4.713 1.00 0.59 N ATOM 88 CA VAL A 8 3.951 5.912 -5.182 1.00 0.57 C ATOM 89 C VAL A 8 2.613 6.269 -4.524 1.00 0.57 C ATOM 90 O VAL A 8 1.932 5.399 -3.977 1.00 0.65 O ATOM 91 CB VAL A 8 3.801 5.913 -6.717 1.00 0.88 C ATOM 92 CG1 VAL A 8 5.144 5.627 -7.376 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.747 4.909 -7.166 1.00 0.96 C ATOM 0 H VAL A 8 4.443 3.886 -5.414 1.00 0.59 H new ATOM 0 HA VAL A 8 4.678 6.672 -4.894 1.00 0.57 H new ATOM 0 HB VAL A 8 3.466 6.902 -7.030 1.00 0.88 H new ATOM 0 HG11 VAL A 8 5.026 5.630 -8.460 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.862 6.395 -7.087 1.00 1.16 H new ATOM 0 HG13 VAL A 8 5.507 4.651 -7.054 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.663 4.931 -8.252 1.00 0.96 H new ATOM 0 HG22 VAL A 8 3.037 3.909 -6.845 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.786 5.168 -6.722 1.00 0.96 H new ATOM 103 N ALA A 9 2.255 7.556 -4.587 1.00 0.73 N ATOM 104 CA ALA A 9 1.016 8.060 -4.001 1.00 0.90 C ATOM 105 C ALA A 9 -0.197 7.321 -4.549 1.00 0.93 C ATOM 106 O ALA A 9 -0.514 7.404 -5.738 1.00 1.91 O ATOM 107 CB ALA A 9 0.887 9.559 -4.245 1.00 1.18 C ATOM 0 H ALA A 9 2.817 8.273 -5.045 1.00 0.73 H new ATOM 0 HA ALA A 9 1.054 7.882 -2.926 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.041 9.921 -3.803 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.732 10.076 -3.790 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.878 9.754 -5.317 1.00 1.18 H new ATOM 113 N GLY A 10 -0.863 6.594 -3.668 1.00 0.53 N ATOM 114 CA GLY A 10 -1.984 5.771 -4.066 1.00 0.42 C ATOM 115 C GLY A 10 -1.731 4.328 -3.708 1.00 0.35 C ATOM 116 O GLY A 10 -2.659 3.542 -3.504 1.00 0.46 O ATOM 0 H GLY A 10 -0.644 6.559 -2.672 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.892 6.120 -3.575 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.147 5.863 -5.140 1.00 0.42 H new ATOM 120 N TYR A 11 -0.458 3.988 -3.623 1.00 0.31 N ATOM 121 CA TYR A 11 -0.044 2.668 -3.215 1.00 0.30 C ATOM 122 C TYR A 11 0.602 2.717 -1.846 1.00 0.38 C ATOM 123 O TYR A 11 1.071 3.762 -1.401 1.00 0.60 O ATOM 124 CB TYR A 11 0.937 2.066 -4.213 1.00 0.31 C ATOM 125 CG TYR A 11 0.294 1.544 -5.468 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.309 0.297 -5.480 1.00 0.31 C ATOM 127 CD2 TYR A 11 0.299 2.286 -6.636 1.00 0.46 C ATOM 128 CE1 TYR A 11 -0.891 -0.202 -6.623 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.286 1.798 -7.787 1.00 0.51 C ATOM 130 CZ TYR A 11 -0.879 0.553 -7.778 1.00 0.38 C ATOM 131 OH TYR A 11 -1.455 0.062 -8.928 1.00 0.50 O ATOM 0 H TYR A 11 0.313 4.621 -3.835 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.934 2.040 -3.176 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.674 2.822 -4.483 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.478 1.252 -3.729 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.323 -0.294 -4.576 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.767 3.259 -6.647 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.354 -1.178 -6.616 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.279 2.389 -8.691 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.360 0.720 -9.648 1.00 0.50 H new ATOM 141 N MET A 12 0.617 1.582 -1.187 1.00 0.41 N ATOM 142 CA MET A 12 1.264 1.443 0.098 1.00 0.48 C ATOM 143 C MET A 12 2.269 0.302 0.027 1.00 0.45 C ATOM 144 O MET A 12 2.021 -0.701 -0.646 1.00 0.59 O ATOM 145 CB MET A 12 0.220 1.173 1.185 1.00 0.57 C ATOM 146 CG MET A 12 -0.658 -0.035 0.897 1.00 0.63 C ATOM 147 SD MET A 12 -1.847 -0.360 2.216 1.00 1.00 S ATOM 148 CE MET A 12 -0.739 -0.596 3.604 1.00 1.75 C ATOM 0 H MET A 12 0.180 0.726 -1.528 1.00 0.41 H new ATOM 0 HA MET A 12 1.786 2.366 0.349 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.729 1.023 2.137 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.413 2.054 1.297 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.194 0.125 -0.039 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.027 -0.913 0.757 1.00 0.63 H new ATOM 0 HE1 MET A 12 -1.256 -1.141 4.394 1.00 1.75 H new ATOM 0 HE2 MET A 12 0.133 -1.165 3.281 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.419 0.375 3.983 1.00 1.75 H new ATOM 158 N ARG A 13 3.405 0.463 0.685 1.00 0.52 N ATOM 159 CA ARG A 13 4.425 -0.572 0.681 1.00 0.53 C ATOM 160 C ARG A 13 4.055 -1.668 1.670 1.00 0.52 C ATOM 161 O ARG A 13 3.922 -1.424 2.869 1.00 0.83 O ATOM 162 CB ARG A 13 5.796 0.017 1.021 1.00 0.72 C ATOM 163 CG ARG A 13 6.910 -0.458 0.101 1.00 1.27 C ATOM 164 CD ARG A 13 7.184 -1.946 0.253 1.00 1.36 C ATOM 165 NE ARG A 13 7.582 -2.293 1.617 1.00 1.42 N ATOM 166 CZ ARG A 13 8.702 -2.944 1.926 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.539 -3.330 0.965 1.00 2.38 N ATOM 168 NH2 ARG A 13 8.977 -3.200 3.199 1.00 2.51 N ATOM 0 H ARG A 13 3.643 1.295 1.225 1.00 0.52 H new ATOM 0 HA ARG A 13 4.481 -1.003 -0.319 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.736 1.104 0.974 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.049 -0.244 2.049 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.641 -0.243 -0.933 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.820 0.101 0.316 1.00 1.27 H new ATOM 0 HD2 ARG A 13 6.291 -2.509 -0.018 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.971 -2.243 -0.441 1.00 1.36 H new ATOM 0 HE ARG A 13 6.963 -2.019 2.380 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.323 -3.127 -0.011 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.396 -3.828 1.205 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.333 -2.899 3.930 1.00 2.51 H new ATOM 0 HH22 ARG A 13 9.832 -3.698 3.446 1.00 2.51 H new ATOM 182 N THR A 14 3.894 -2.873 1.160 1.00 0.37 N ATOM 183 CA THR A 14 3.429 -3.983 1.960 1.00 0.48 C ATOM 184 C THR A 14 4.598 -4.771 2.553 1.00 0.43 C ATOM 185 O THR A 14 5.728 -4.678 2.067 1.00 0.39 O ATOM 186 CB THR A 14 2.545 -4.910 1.111 1.00 0.64 C ATOM 187 OG1 THR A 14 3.271 -5.361 -0.041 1.00 0.67 O ATOM 188 CG2 THR A 14 1.292 -4.172 0.668 1.00 0.80 C ATOM 0 H THR A 14 4.081 -3.107 0.185 1.00 0.37 H new ATOM 0 HA THR A 14 2.842 -3.580 2.785 1.00 0.48 H new ATOM 0 HB THR A 14 2.259 -5.772 1.714 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.652 -6.246 0.138 1.00 0.67 H new ATOM 0 HG21 THR A 14 0.672 -4.837 0.067 1.00 0.80 H new ATOM 0 HG22 THR A 14 0.732 -3.847 1.545 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.573 -3.302 0.074 1.00 0.80 H new ATOM 196 N PRO A 15 4.342 -5.551 3.621 1.00 0.58 N ATOM 197 CA PRO A 15 5.376 -6.335 4.312 1.00 0.62 C ATOM 198 C PRO A 15 6.052 -7.374 3.413 1.00 0.64 C ATOM 199 O PRO A 15 7.182 -7.786 3.681 1.00 0.83 O ATOM 200 CB PRO A 15 4.611 -7.026 5.451 1.00 0.81 C ATOM 201 CG PRO A 15 3.178 -6.976 5.050 1.00 1.15 C ATOM 202 CD PRO A 15 3.023 -5.717 4.251 1.00 0.81 C ATOM 0 HA PRO A 15 6.192 -5.696 4.651 1.00 0.62 H new ATOM 0 HB2 PRO A 15 4.947 -8.055 5.583 1.00 0.81 H new ATOM 0 HB3 PRO A 15 4.772 -6.514 6.400 1.00 0.81 H new ATOM 0 HG2 PRO A 15 2.906 -7.851 4.459 1.00 1.15 H new ATOM 0 HG3 PRO A 15 2.527 -6.967 5.924 1.00 1.15 H new ATOM 0 HD2 PRO A 15 2.231 -5.807 3.508 1.00 0.81 H new ATOM 0 HD3 PRO A 15 2.770 -4.867 4.885 1.00 0.81 H new ATOM 210 N ASP A 16 5.372 -7.785 2.347 1.00 0.61 N ATOM 211 CA ASP A 16 5.926 -8.781 1.435 1.00 0.75 C ATOM 212 C ASP A 16 6.812 -8.112 0.386 1.00 0.71 C ATOM 213 O ASP A 16 7.375 -8.777 -0.485 1.00 0.95 O ATOM 214 CB ASP A 16 4.823 -9.618 0.770 1.00 0.90 C ATOM 215 CG ASP A 16 3.995 -8.850 -0.240 1.00 1.42 C ATOM 216 OD1 ASP A 16 3.285 -7.907 0.160 1.00 2.10 O ATOM 217 OD2 ASP A 16 4.036 -9.205 -1.434 1.00 1.81 O ATOM 0 H ASP A 16 4.443 -7.447 2.094 1.00 0.61 H new ATOM 0 HA ASP A 16 6.540 -9.464 2.022 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.279 -10.475 0.275 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.163 -10.011 1.543 1.00 0.90 H new ATOM 222 N GLY A 17 6.921 -6.788 0.467 1.00 0.52 N ATOM 223 CA GLY A 17 7.927 -6.077 -0.300 1.00 0.62 C ATOM 224 C GLY A 17 7.378 -5.252 -1.444 1.00 0.56 C ATOM 225 O GLY A 17 8.071 -4.366 -1.949 1.00 0.86 O ATOM 0 H GLY A 17 6.330 -6.196 1.051 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.481 -5.421 0.371 1.00 0.62 H new ATOM 0 HA3 GLY A 17 8.639 -6.799 -0.699 1.00 0.62 H new ATOM 229 N ARG A 18 6.151 -5.519 -1.860 1.00 0.45 N ATOM 230 CA ARG A 18 5.590 -4.818 -3.007 1.00 0.49 C ATOM 231 C ARG A 18 4.560 -3.776 -2.577 1.00 0.38 C ATOM 232 O ARG A 18 4.646 -3.222 -1.480 1.00 0.50 O ATOM 233 CB ARG A 18 4.994 -5.813 -4.010 1.00 0.72 C ATOM 234 CG ARG A 18 3.898 -6.713 -3.461 1.00 1.54 C ATOM 235 CD ARG A 18 3.443 -7.697 -4.526 1.00 2.10 C ATOM 236 NE ARG A 18 2.382 -8.594 -4.065 1.00 2.61 N ATOM 237 CZ ARG A 18 2.227 -9.840 -4.512 1.00 3.23 C ATOM 238 NH1 ARG A 18 3.125 -10.363 -5.340 1.00 3.54 N ATOM 239 NH2 ARG A 18 1.200 -10.574 -4.099 1.00 3.91 N ATOM 0 H ARG A 18 5.531 -6.205 -1.430 1.00 0.45 H new ATOM 0 HA ARG A 18 6.400 -4.283 -3.503 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.593 -5.254 -4.856 1.00 0.72 H new ATOM 0 HB3 ARG A 18 5.798 -6.441 -4.395 1.00 0.72 H new ATOM 0 HG2 ARG A 18 4.265 -7.254 -2.589 1.00 1.54 H new ATOM 0 HG3 ARG A 18 3.054 -6.109 -3.129 1.00 1.54 H new ATOM 0 HD2 ARG A 18 3.090 -7.144 -5.396 1.00 2.10 H new ATOM 0 HD3 ARG A 18 4.297 -8.291 -4.851 1.00 2.10 H new ATOM 0 HE ARG A 18 1.727 -8.247 -3.365 1.00 2.61 H new ATOM 0 HH11 ARG A 18 3.931 -9.811 -5.632 1.00 3.54 H new ATOM 0 HH12 ARG A 18 3.008 -11.316 -5.683 1.00 3.54 H new ATOM 0 HH21 ARG A 18 0.528 -10.184 -3.438 1.00 3.91 H new ATOM 0 HH22 ARG A 18 1.084 -11.527 -4.443 1.00 3.91 H new ATOM 253 N CYS A 19 3.610 -3.481 -3.453 1.00 0.33 N ATOM 254 CA CYS A 19 2.648 -2.423 -3.198 1.00 0.36 C ATOM 255 C CYS A 19 1.222 -2.952 -3.151 1.00 0.39 C ATOM 256 O CYS A 19 0.889 -3.953 -3.788 1.00 0.56 O ATOM 257 CB CYS A 19 2.743 -1.353 -4.281 1.00 0.51 C ATOM 258 SG CYS A 19 4.417 -0.682 -4.521 1.00 0.57 S ATOM 0 H CYS A 19 3.486 -3.960 -4.345 1.00 0.33 H new ATOM 0 HA CYS A 19 2.890 -1.996 -2.225 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.394 -1.774 -5.224 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.069 -0.535 -4.028 1.00 0.51 H new ATOM 263 N LYS A 20 0.395 -2.267 -2.379 1.00 0.36 N ATOM 264 CA LYS A 20 -1.040 -2.490 -2.370 1.00 0.44 C ATOM 265 C LYS A 20 -1.737 -1.151 -2.517 1.00 0.37 C ATOM 266 O LYS A 20 -1.290 -0.162 -1.958 1.00 0.34 O ATOM 267 CB LYS A 20 -1.493 -3.174 -1.071 1.00 0.58 C ATOM 268 CG LYS A 20 -2.966 -2.941 -0.745 1.00 1.13 C ATOM 269 CD LYS A 20 -3.479 -3.834 0.372 1.00 1.45 C ATOM 270 CE LYS A 20 -2.701 -3.672 1.668 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.327 -4.443 2.779 1.00 2.73 N ATOM 0 H LYS A 20 0.703 -1.536 -1.737 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.301 -3.149 -3.198 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -1.311 -4.246 -1.151 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.883 -2.808 -0.245 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.109 -1.898 -0.462 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.562 -3.113 -1.642 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -4.530 -3.610 0.555 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -3.426 -4.874 0.051 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -1.675 -4.009 1.522 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -2.655 -2.617 1.937 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -2.833 -4.231 3.670 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -4.328 -4.176 2.866 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -3.257 -5.461 2.578 1.00 2.73 H new ATOM 285 N PRO A 21 -2.812 -1.077 -3.289 1.00 0.42 N ATOM 286 CA PRO A 21 -3.555 0.163 -3.432 1.00 0.42 C ATOM 287 C PRO A 21 -4.544 0.393 -2.289 1.00 0.36 C ATOM 288 O PRO A 21 -5.339 -0.483 -1.935 1.00 0.36 O ATOM 289 CB PRO A 21 -4.274 -0.036 -4.747 1.00 0.53 C ATOM 290 CG PRO A 21 -4.538 -1.498 -4.806 1.00 0.57 C ATOM 291 CD PRO A 21 -3.379 -2.163 -4.108 1.00 0.53 C ATOM 0 HA PRO A 21 -2.911 1.042 -3.407 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.201 0.537 -4.784 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.663 0.292 -5.588 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.480 -1.744 -4.316 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.618 -1.838 -5.839 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.706 -3.002 -3.494 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.651 -2.554 -4.819 1.00 0.53 H new ATOM 299 N THR A 22 -4.516 1.593 -1.745 1.00 0.42 N ATOM 300 CA THR A 22 -5.270 1.926 -0.552 1.00 0.47 C ATOM 301 C THR A 22 -6.780 1.985 -0.796 1.00 0.38 C ATOM 302 O THR A 22 -7.554 2.272 0.125 1.00 0.42 O ATOM 303 CB THR A 22 -4.788 3.271 0.011 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.685 4.235 -1.051 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.439 3.099 0.689 1.00 1.11 C ATOM 0 H THR A 22 -3.968 2.368 -2.119 1.00 0.42 H new ATOM 0 HA THR A 22 -5.092 1.126 0.167 1.00 0.47 H new ATOM 0 HB THR A 22 -5.509 3.627 0.747 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.379 5.092 -0.687 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.106 4.058 1.085 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.531 2.382 1.505 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.712 2.733 -0.036 1.00 1.11 H new ATOM 313 N PHE A 23 -7.204 1.666 -2.017 1.00 0.36 N ATOM 314 CA PHE A 23 -8.603 1.803 -2.382 1.00 0.43 C ATOM 315 C PHE A 23 -9.445 0.791 -1.605 1.00 0.34 C ATOM 316 O PHE A 23 -10.472 1.133 -1.012 1.00 0.43 O ATOM 317 CB PHE A 23 -8.806 1.669 -3.912 1.00 0.58 C ATOM 318 CG PHE A 23 -9.007 0.262 -4.416 1.00 0.59 C ATOM 319 CD1 PHE A 23 -10.284 -0.278 -4.492 1.00 0.73 C ATOM 320 CD2 PHE A 23 -7.931 -0.519 -4.803 1.00 0.58 C ATOM 321 CE1 PHE A 23 -10.485 -1.568 -4.944 1.00 0.83 C ATOM 322 CE2 PHE A 23 -8.124 -1.810 -5.258 1.00 0.70 C ATOM 323 CZ PHE A 23 -9.401 -2.335 -5.328 1.00 0.81 C ATOM 0 H PHE A 23 -6.601 1.314 -2.761 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.937 2.804 -2.111 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.670 2.267 -4.201 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.939 2.097 -4.416 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -11.133 0.319 -4.193 1.00 0.73 H new ATOM 0 HD2 PHE A 23 -6.931 -0.115 -4.749 1.00 0.58 H new ATOM 0 HE1 PHE A 23 -11.484 -1.975 -4.997 1.00 0.83 H new ATOM 0 HE2 PHE A 23 -7.277 -2.409 -5.559 1.00 0.70 H new ATOM 0 HZ PHE A 23 -9.552 -3.344 -5.683 1.00 0.81 H new ATOM 333 N TYR A 24 -8.992 -0.453 -1.552 1.00 0.32 N ATOM 334 CA TYR A 24 -9.746 -1.450 -0.835 1.00 0.47 C ATOM 335 C TYR A 24 -9.290 -1.505 0.613 1.00 0.45 C ATOM 336 O TYR A 24 -9.783 -2.296 1.404 1.00 0.65 O ATOM 337 CB TYR A 24 -9.728 -2.813 -1.537 1.00 0.90 C ATOM 338 CG TYR A 24 -8.523 -3.676 -1.303 1.00 0.58 C ATOM 339 CD1 TYR A 24 -7.381 -3.483 -2.053 1.00 0.70 C ATOM 340 CD2 TYR A 24 -8.505 -4.635 -0.307 1.00 1.31 C ATOM 341 CE1 TYR A 24 -6.249 -4.226 -1.830 1.00 1.56 C ATOM 342 CE2 TYR A 24 -7.372 -5.380 -0.064 1.00 2.25 C ATOM 343 CZ TYR A 24 -6.362 -5.358 -0.908 1.00 2.37 C ATOM 344 OH TYR A 24 -5.104 -5.901 -0.582 1.00 3.35 O ATOM 0 H TYR A 24 -8.130 -0.783 -1.986 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.796 -1.157 -0.832 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.611 -3.369 -1.223 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.823 -2.644 -2.610 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -7.378 -2.733 -2.830 1.00 0.70 H new ATOM 0 HD2 TYR A 24 -9.391 -4.802 0.288 1.00 1.31 H new ATOM 0 HE1 TYR A 24 -5.314 -3.986 -2.314 1.00 1.56 H new ATOM 0 HE2 TYR A 24 -7.312 -5.988 0.827 1.00 2.25 H new ATOM 0 HH TYR A 24 -5.066 -6.083 0.380 1.00 3.35 H new ATOM 354 N GLN A 25 -8.385 -0.596 0.960 1.00 0.43 N ATOM 355 CA GLN A 25 -8.008 -0.391 2.347 1.00 0.67 C ATOM 356 C GLN A 25 -9.073 0.448 3.023 1.00 0.70 C ATOM 357 O GLN A 25 -9.346 0.288 4.211 1.00 0.96 O ATOM 358 CB GLN A 25 -6.655 0.318 2.464 1.00 0.79 C ATOM 359 CG GLN A 25 -5.473 -0.534 2.052 1.00 0.91 C ATOM 360 CD GLN A 25 -5.350 -1.781 2.895 1.00 1.32 C ATOM 361 OE1 GLN A 25 -5.871 -2.837 2.539 1.00 1.87 O ATOM 362 NE2 GLN A 25 -4.664 -1.669 4.021 1.00 2.12 N ATOM 0 H GLN A 25 -7.901 0.009 0.297 1.00 0.43 H new ATOM 0 HA GLN A 25 -7.920 -1.365 2.828 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -6.674 1.217 1.848 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -6.514 0.641 3.495 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -5.577 -0.814 1.004 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -4.558 0.052 2.136 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -4.248 -0.774 4.278 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.551 -2.478 4.632 1.00 2.12 H new ATOM 371 N LEU A 26 -9.669 1.360 2.255 1.00 0.59 N ATOM 372 CA LEU A 26 -10.745 2.184 2.779 1.00 0.83 C ATOM 373 C LEU A 26 -12.088 1.462 2.722 1.00 0.81 C ATOM 374 O LEU A 26 -12.940 1.680 3.585 1.00 1.07 O ATOM 375 CB LEU A 26 -10.820 3.543 2.063 1.00 1.04 C ATOM 376 CG LEU A 26 -10.900 3.511 0.539 1.00 0.91 C ATOM 377 CD1 LEU A 26 -12.350 3.502 0.074 1.00 1.57 C ATOM 378 CD2 LEU A 26 -10.148 4.690 -0.055 1.00 1.17 C ATOM 0 H LEU A 26 -9.425 1.542 1.281 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.516 2.374 3.828 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.692 4.078 2.438 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.943 4.125 2.346 1.00 1.04 H new ATOM 0 HG LEU A 26 -10.430 2.592 0.188 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -12.383 3.479 -1.015 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.854 2.621 0.471 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -12.853 4.400 0.433 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -10.214 4.653 -1.142 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -10.588 5.620 0.304 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -9.102 4.643 0.247 1.00 1.17 H new ATOM 390 N ILE A 27 -12.288 0.608 1.715 1.00 0.57 N ATOM 391 CA ILE A 27 -13.543 -0.145 1.628 1.00 0.65 C ATOM 392 C ILE A 27 -13.551 -1.391 2.516 1.00 0.74 C ATOM 393 O ILE A 27 -14.288 -1.434 3.503 1.00 1.01 O ATOM 394 CB ILE A 27 -13.938 -0.523 0.179 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.738 -1.016 -0.621 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.585 0.669 -0.507 1.00 1.53 C ATOM 397 CD1 ILE A 27 -13.062 -1.305 -2.067 1.00 1.59 C ATOM 0 H ILE A 27 -11.619 0.423 0.968 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.298 0.546 2.003 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.655 -1.343 0.226 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.947 -0.267 -0.576 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.347 -1.921 -0.156 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.861 0.397 -1.526 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.478 0.965 0.044 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.881 1.501 -0.531 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -12.164 -1.652 -2.579 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.831 -2.076 -2.121 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -13.425 -0.396 -2.547 1.00 1.59 H new ATOM 409 N THR A 28 -12.733 -2.396 2.207 1.00 0.76 N ATOM 410 CA THR A 28 -12.826 -3.665 2.918 1.00 1.06 C ATOM 411 C THR A 28 -11.449 -4.299 3.140 1.00 1.57 C ATOM 412 O THR A 28 -10.962 -4.253 4.296 1.00 2.06 O ATOM 413 CB THR A 28 -13.793 -4.646 2.196 1.00 1.31 C ATOM 414 OG1 THR A 28 -13.881 -5.893 2.910 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.375 -4.898 0.750 1.00 1.54 C ATOM 416 OXT THR A 28 -10.849 -4.814 2.176 1.00 2.21 O ATOM 0 H THR A 28 -12.014 -2.357 1.485 1.00 0.76 H new ATOM 0 HA THR A 28 -13.242 -3.453 3.903 1.00 1.06 H new ATOM 0 HB THR A 28 -14.776 -4.174 2.181 1.00 1.31 H new ATOM 0 HG1 THR A 28 -14.495 -6.496 2.441 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.077 -5.588 0.283 1.00 1.54 H new ATOM 0 HG22 THR A 28 -13.374 -3.956 0.202 1.00 1.54 H new ATOM 0 HG23 THR A 28 -12.374 -5.330 0.731 1.00 1.54 H new TER 424 THR A 28