USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00565 X(o=-0.0057,f=-0.034) USER MOD Single : A 9 THR OG1 : rot -23:sc= 0.176 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 39:sc= 0.0268 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.110 5.168 10.356 1.00 11.07 N ATOM 2 CA GLU A 1 -11.682 6.535 9.984 1.00 10.91 C ATOM 3 C GLU A 1 -10.243 6.552 9.479 1.00 10.31 C ATOM 4 O GLU A 1 -10.000 6.657 8.279 1.00 10.39 O ATOM 5 CB GLU A 1 -11.793 7.499 11.168 1.00 11.46 C ATOM 6 CG GLU A 1 -13.217 7.784 11.620 1.00 11.88 C ATOM 7 CD GLU A 1 -13.271 8.803 12.743 1.00 12.36 C ATOM 8 OE1 GLU A 1 -13.261 10.019 12.452 1.00 12.67 O ATOM 9 OE2 GLU A 1 -13.315 8.396 13.919 1.00 12.57 O ATOM 0 H1 GLU A 1 -13.093 5.192 10.695 1.00 11.07 H new ATOM 0 H2 GLU A 1 -12.046 4.546 9.525 1.00 11.07 H new ATOM 0 H3 GLU A 1 -11.493 4.804 11.110 1.00 11.07 H new ATOM 0 HA GLU A 1 -12.351 6.860 9.187 1.00 10.91 H new ATOM 0 HB2 GLU A 1 -11.234 7.087 12.009 1.00 11.46 H new ATOM 0 HB3 GLU A 1 -11.316 8.441 10.899 1.00 11.46 H new ATOM 0 HG2 GLU A 1 -13.799 8.148 10.773 1.00 11.88 H new ATOM 0 HG3 GLU A 1 -13.683 6.856 11.951 1.00 11.88 H new ATOM 18 N ASN A 2 -9.290 6.422 10.401 1.00 9.93 N ATOM 19 CA ASN A 2 -7.888 6.711 10.094 1.00 9.61 C ATOM 20 C ASN A 2 -7.038 5.452 9.937 1.00 8.60 C ATOM 21 O ASN A 2 -5.813 5.541 9.853 1.00 8.69 O ATOM 22 CB ASN A 2 -7.286 7.606 11.185 1.00 9.95 C ATOM 23 CG ASN A 2 -7.153 6.904 12.527 1.00 10.30 C ATOM 24 OD1 ASN A 2 -8.105 6.856 13.315 1.00 10.64 O ATOM 25 ND2 ASN A 2 -5.966 6.384 12.811 1.00 10.46 N ATOM 0 H ASN A 2 -9.460 6.121 11.361 1.00 9.93 H new ATOM 0 HA ASN A 2 -7.878 7.226 9.133 1.00 9.61 H new ATOM 0 HB2 ASN A 2 -6.303 7.950 10.863 1.00 9.95 H new ATOM 0 HB3 ASN A 2 -7.910 8.492 11.305 1.00 9.95 H new ATOM 0 HD21 ASN A 2 -5.813 5.923 13.708 1.00 10.46 H new ATOM 0 HD22 ASN A 2 -5.207 6.445 12.133 1.00 10.46 H new ATOM 32 N PHE A 3 -7.666 4.286 9.874 1.00 7.87 N ATOM 33 CA PHE A 3 -6.911 3.048 9.734 1.00 7.00 C ATOM 34 C PHE A 3 -6.454 2.878 8.290 1.00 6.43 C ATOM 35 O PHE A 3 -7.269 2.886 7.362 1.00 6.59 O ATOM 36 CB PHE A 3 -7.743 1.841 10.172 1.00 6.82 C ATOM 37 CG PHE A 3 -6.938 0.583 10.320 1.00 6.69 C ATOM 38 CD1 PHE A 3 -6.154 0.379 11.445 1.00 6.86 C ATOM 39 CD2 PHE A 3 -6.952 -0.389 9.334 1.00 6.74 C ATOM 40 CE1 PHE A 3 -5.405 -0.774 11.587 1.00 7.14 C ATOM 41 CE2 PHE A 3 -6.201 -1.543 9.468 1.00 7.01 C ATOM 42 CZ PHE A 3 -5.425 -1.733 10.595 1.00 7.23 C ATOM 0 H PHE A 3 -8.679 4.171 9.917 1.00 7.87 H new ATOM 0 HA PHE A 3 -6.037 3.106 10.382 1.00 7.00 H new ATOM 0 HB2 PHE A 3 -8.226 2.068 11.122 1.00 6.82 H new ATOM 0 HB3 PHE A 3 -8.536 1.672 9.443 1.00 6.82 H new ATOM 0 HD1 PHE A 3 -6.128 1.130 12.220 1.00 6.86 H new ATOM 0 HD2 PHE A 3 -7.556 -0.245 8.450 1.00 6.74 H new ATOM 0 HE1 PHE A 3 -4.805 -0.924 12.473 1.00 7.14 H new ATOM 0 HE2 PHE A 3 -6.221 -2.294 8.693 1.00 7.01 H new ATOM 0 HZ PHE A 3 -4.835 -2.631 10.700 1.00 7.23 H new ATOM 52 N ALA A 4 -5.149 2.735 8.107 1.00 6.08 N ATOM 53 CA ALA A 4 -4.556 2.656 6.782 1.00 5.81 C ATOM 54 C ALA A 4 -4.730 1.271 6.178 1.00 5.00 C ATOM 55 O ALA A 4 -4.523 0.257 6.845 1.00 5.38 O ATOM 56 CB ALA A 4 -3.076 3.023 6.838 1.00 6.48 C ATOM 0 H ALA A 4 -4.475 2.671 8.870 1.00 6.08 H new ATOM 0 HA ALA A 4 -5.075 3.370 6.143 1.00 5.81 H new ATOM 0 HB1 ALA A 4 -2.647 2.959 5.838 1.00 6.48 H new ATOM 0 HB2 ALA A 4 -2.967 4.040 7.215 1.00 6.48 H new ATOM 0 HB3 ALA A 4 -2.555 2.333 7.501 1.00 6.48 H new ATOM 62 N ALA A 5 -5.120 1.238 4.918 1.00 4.25 N ATOM 63 CA ALA A 5 -5.332 -0.012 4.220 1.00 3.75 C ATOM 64 C ALA A 5 -4.143 -0.331 3.327 1.00 2.88 C ATOM 65 O ALA A 5 -3.239 0.492 3.164 1.00 2.82 O ATOM 66 CB ALA A 5 -6.611 0.045 3.400 1.00 4.11 C ATOM 0 H ALA A 5 -5.297 2.070 4.355 1.00 4.25 H new ATOM 0 HA ALA A 5 -5.432 -0.806 4.960 1.00 3.75 H new ATOM 0 HB1 ALA A 5 -6.754 -0.903 2.882 1.00 4.11 H new ATOM 0 HB2 ALA A 5 -7.459 0.229 4.060 1.00 4.11 H new ATOM 0 HB3 ALA A 5 -6.539 0.850 2.669 1.00 4.11 H new ATOM 72 N GLY A 6 -4.146 -1.523 2.756 1.00 2.74 N ATOM 73 CA GLY A 6 -3.080 -1.930 1.870 1.00 2.30 C ATOM 74 C GLY A 6 -3.322 -1.490 0.443 1.00 1.68 C ATOM 75 O GLY A 6 -4.129 -0.599 0.186 1.00 1.87 O ATOM 0 H GLY A 6 -4.876 -2.222 2.893 1.00 2.74 H new ATOM 0 HA2 GLY A 6 -2.137 -1.511 2.222 1.00 2.30 H new ATOM 0 HA3 GLY A 6 -2.978 -3.015 1.901 1.00 2.30 H new ATOM 79 N CYS A 7 -2.620 -2.115 -0.482 1.00 1.15 N ATOM 80 CA CYS A 7 -2.769 -1.815 -1.891 1.00 0.57 C ATOM 81 C CYS A 7 -3.213 -3.059 -2.654 1.00 0.33 C ATOM 82 O CYS A 7 -4.404 -3.285 -2.856 1.00 0.42 O ATOM 83 CB CYS A 7 -1.454 -1.274 -2.460 1.00 0.25 C ATOM 84 SG CYS A 7 -1.178 0.499 -2.172 1.00 0.60 S ATOM 0 H CYS A 7 -1.934 -2.842 -0.279 1.00 1.15 H new ATOM 0 HA CYS A 7 -3.536 -1.049 -2.007 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.627 -1.833 -2.022 1.00 0.25 H new ATOM 0 HB3 CYS A 7 -1.433 -1.462 -3.533 1.00 0.25 H new ATOM 89 N ALA A 8 -2.250 -3.861 -3.076 1.00 0.38 N ATOM 90 CA ALA A 8 -2.537 -5.131 -3.722 1.00 0.26 C ATOM 91 C ALA A 8 -2.564 -6.253 -2.690 1.00 0.32 C ATOM 92 O ALA A 8 -2.388 -6.006 -1.499 1.00 0.44 O ATOM 93 CB ALA A 8 -1.495 -5.407 -4.787 1.00 0.28 C ATOM 0 H ALA A 8 -1.256 -3.653 -2.982 1.00 0.38 H new ATOM 0 HA ALA A 8 -3.518 -5.081 -4.195 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.712 -6.360 -5.270 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.515 -4.610 -5.531 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.508 -5.450 -4.327 1.00 0.28 H new ATOM 99 N THR A 9 -2.747 -7.483 -3.149 1.00 0.43 N ATOM 100 CA THR A 9 -2.729 -8.642 -2.266 1.00 0.60 C ATOM 101 C THR A 9 -1.348 -8.836 -1.627 1.00 0.52 C ATOM 102 O THR A 9 -1.218 -9.529 -0.618 1.00 0.95 O ATOM 103 CB THR A 9 -3.144 -9.926 -3.018 1.00 0.85 C ATOM 104 OG1 THR A 9 -3.101 -11.060 -2.138 1.00 1.36 O ATOM 105 CG2 THR A 9 -2.242 -10.179 -4.224 1.00 1.67 C ATOM 0 H THR A 9 -2.910 -7.705 -4.131 1.00 0.43 H new ATOM 0 HA THR A 9 -3.454 -8.452 -1.474 1.00 0.60 H new ATOM 0 HB THR A 9 -4.164 -9.784 -3.374 1.00 0.85 H new ATOM 0 HG1 THR A 9 -2.491 -10.874 -1.394 1.00 1.36 H new ATOM 0 HG21 THR A 9 -2.560 -11.090 -4.732 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.310 -9.337 -4.913 1.00 1.67 H new ATOM 0 HG23 THR A 9 -1.211 -10.291 -3.890 1.00 1.67 H new ATOM 113 N GLY A 10 -0.326 -8.233 -2.226 1.00 0.26 N ATOM 114 CA GLY A 10 1.013 -8.304 -1.662 1.00 0.25 C ATOM 115 C GLY A 10 1.609 -6.927 -1.434 1.00 0.22 C ATOM 116 O GLY A 10 2.799 -6.794 -1.148 1.00 0.34 O ATOM 0 H GLY A 10 -0.399 -7.697 -3.091 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.980 -8.845 -0.717 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.659 -8.872 -2.332 1.00 0.25 H new ATOM 120 N TYR A 11 0.769 -5.905 -1.547 1.00 0.14 N ATOM 121 CA TYR A 11 1.217 -4.521 -1.429 1.00 0.14 C ATOM 122 C TYR A 11 0.390 -3.793 -0.378 1.00 0.19 C ATOM 123 O TYR A 11 -0.717 -4.210 -0.050 1.00 0.39 O ATOM 124 CB TYR A 11 1.090 -3.784 -2.768 1.00 0.17 C ATOM 125 CG TYR A 11 2.040 -4.254 -3.851 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.901 -5.501 -4.443 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.070 -3.437 -4.290 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.756 -5.917 -5.444 1.00 0.39 C ATOM 129 CE2 TYR A 11 3.926 -3.841 -5.294 1.00 0.31 C ATOM 130 CZ TYR A 11 3.769 -5.086 -5.867 1.00 0.31 C ATOM 131 OH TYR A 11 4.612 -5.495 -6.877 1.00 0.41 O ATOM 0 H TYR A 11 -0.231 -6.009 -1.721 1.00 0.14 H new ATOM 0 HA TYR A 11 2.266 -4.533 -1.133 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.068 -3.893 -3.130 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.256 -2.720 -2.597 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.109 -6.158 -4.115 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.205 -2.466 -3.838 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.631 -6.891 -5.894 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.716 -3.185 -5.630 1.00 0.31 H new ATOM 0 HH TYR A 11 5.271 -4.793 -7.057 1.00 0.41 H new ATOM 141 N GLN A 12 0.912 -2.693 0.121 1.00 0.15 N ATOM 142 CA GLN A 12 0.235 -1.933 1.153 1.00 0.21 C ATOM 143 C GLN A 12 0.544 -0.450 0.980 1.00 0.19 C ATOM 144 O GLN A 12 1.526 -0.105 0.321 1.00 0.23 O ATOM 145 CB GLN A 12 0.701 -2.431 2.520 1.00 0.34 C ATOM 146 CG GLN A 12 -0.029 -1.810 3.698 1.00 1.14 C ATOM 147 CD GLN A 12 0.600 -2.161 5.032 1.00 1.18 C ATOM 148 OE1 GLN A 12 1.815 -2.337 5.137 1.00 1.35 O ATOM 149 NE2 GLN A 12 -0.222 -2.273 6.061 1.00 1.89 N ATOM 0 H GLN A 12 1.808 -2.303 -0.172 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.844 -2.068 1.076 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.576 -3.513 2.561 1.00 0.34 H new ATOM 0 HB3 GLN A 12 1.767 -2.229 2.622 1.00 0.34 H new ATOM 0 HG2 GLN A 12 -0.041 -0.726 3.581 1.00 1.14 H new ATOM 0 HG3 GLN A 12 -1.067 -2.143 3.692 1.00 1.14 H new ATOM 0 HE21 GLN A 12 -1.222 -2.119 5.934 1.00 1.89 H new ATOM 0 HE22 GLN A 12 0.144 -2.513 6.982 1.00 1.89 H new ATOM 158 N ARG A 13 -0.291 0.416 1.549 1.00 0.29 N ATOM 159 CA ARG A 13 -0.011 1.838 1.547 1.00 0.28 C ATOM 160 C ARG A 13 0.832 2.160 2.752 1.00 0.28 C ATOM 161 O ARG A 13 0.417 1.966 3.897 1.00 0.54 O ATOM 162 CB ARG A 13 -1.285 2.679 1.586 1.00 0.47 C ATOM 163 CG ARG A 13 -2.149 2.562 0.339 1.00 1.48 C ATOM 164 CD ARG A 13 -3.548 3.108 0.579 1.00 1.60 C ATOM 165 NE ARG A 13 -3.530 4.331 1.375 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.099 5.479 1.007 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.723 5.575 -0.164 1.00 2.41 N ATOM 168 NH2 ARG A 13 -4.055 6.524 1.825 1.00 3.36 N ATOM 0 H ARG A 13 -1.161 0.154 2.013 1.00 0.29 H new ATOM 0 HA ARG A 13 0.512 2.080 0.622 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.876 2.383 2.453 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.012 3.725 1.728 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.681 3.105 -0.482 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.212 1.517 0.035 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -4.029 3.306 -0.379 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -4.149 2.354 1.087 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.049 4.306 2.274 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.768 4.768 -0.786 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -5.157 6.456 -0.440 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -3.588 6.445 2.728 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -4.488 7.406 1.550 1.00 3.36 H new ATOM 182 N THR A 14 2.028 2.606 2.479 1.00 0.17 N ATOM 183 CA THR A 14 2.962 2.962 3.517 1.00 0.31 C ATOM 184 C THR A 14 2.643 4.352 4.068 1.00 0.20 C ATOM 185 O THR A 14 1.537 4.872 3.867 1.00 0.18 O ATOM 186 CB THR A 14 4.387 2.912 2.953 1.00 0.50 C ATOM 187 OG1 THR A 14 4.499 3.803 1.833 1.00 0.51 O ATOM 188 CG2 THR A 14 4.720 1.492 2.508 1.00 0.70 C ATOM 0 H THR A 14 2.384 2.734 1.532 1.00 0.17 H new ATOM 0 HA THR A 14 2.880 2.251 4.339 1.00 0.31 H new ATOM 0 HB THR A 14 5.086 3.219 3.731 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.412 3.768 1.477 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.734 1.464 2.108 1.00 0.70 H new ATOM 0 HG22 THR A 14 4.647 0.817 3.361 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.017 1.178 1.736 1.00 0.70 H new ATOM 196 N ALA A 15 3.597 4.961 4.757 1.00 0.32 N ATOM 197 CA ALA A 15 3.391 6.292 5.315 1.00 0.33 C ATOM 198 C ALA A 15 3.208 7.322 4.202 1.00 0.35 C ATOM 199 O ALA A 15 2.818 8.459 4.454 1.00 0.73 O ATOM 200 CB ALA A 15 4.557 6.671 6.209 1.00 0.56 C ATOM 0 H ALA A 15 4.516 4.559 4.943 1.00 0.32 H new ATOM 0 HA ALA A 15 2.482 6.279 5.916 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.392 7.667 6.620 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.640 5.952 7.024 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.478 6.667 5.627 1.00 0.56 H new ATOM 206 N ASP A 16 3.482 6.915 2.969 1.00 0.39 N ATOM 207 CA ASP A 16 3.345 7.803 1.826 1.00 0.54 C ATOM 208 C ASP A 16 2.154 7.439 0.969 1.00 0.52 C ATOM 209 O ASP A 16 1.924 8.057 -0.068 1.00 0.85 O ATOM 210 CB ASP A 16 4.600 7.765 0.953 1.00 0.79 C ATOM 211 CG ASP A 16 5.813 8.378 1.614 1.00 1.57 C ATOM 212 OD1 ASP A 16 6.430 7.714 2.473 1.00 2.45 O ATOM 213 OD2 ASP A 16 6.166 9.522 1.258 1.00 2.08 O ATOM 0 H ASP A 16 3.801 5.974 2.737 1.00 0.39 H new ATOM 0 HA ASP A 16 3.200 8.806 2.228 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.822 6.730 0.694 1.00 0.79 H new ATOM 0 HB3 ASP A 16 4.400 8.291 0.020 1.00 0.79 H new ATOM 218 N GLY A 17 1.410 6.436 1.390 1.00 0.25 N ATOM 219 CA GLY A 17 0.345 5.925 0.556 1.00 0.33 C ATOM 220 C GLY A 17 0.901 5.232 -0.673 1.00 0.29 C ATOM 221 O GLY A 17 0.170 4.923 -1.615 1.00 0.41 O ATOM 0 H GLY A 17 1.521 5.966 2.289 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.265 5.225 1.127 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.308 6.743 0.252 1.00 0.33 H new ATOM 225 N ARG A 18 2.209 4.994 -0.653 1.00 0.25 N ATOM 226 CA ARG A 18 2.893 4.340 -1.751 1.00 0.29 C ATOM 227 C ARG A 18 2.726 2.839 -1.625 1.00 0.24 C ATOM 228 O ARG A 18 2.894 2.283 -0.539 1.00 0.40 O ATOM 229 CB ARG A 18 4.382 4.704 -1.751 1.00 0.41 C ATOM 230 CG ARG A 18 5.158 4.100 -2.913 1.00 1.25 C ATOM 231 CD ARG A 18 6.627 4.492 -2.878 1.00 1.66 C ATOM 232 NE ARG A 18 7.364 3.977 -4.038 1.00 2.09 N ATOM 233 CZ ARG A 18 8.628 4.300 -4.321 1.00 2.82 C ATOM 234 NH1 ARG A 18 9.312 5.099 -3.515 1.00 3.23 N ATOM 235 NH2 ARG A 18 9.207 3.811 -5.408 1.00 3.63 N ATOM 0 H ARG A 18 2.818 5.250 0.124 1.00 0.25 H new ATOM 0 HA ARG A 18 2.457 4.678 -2.691 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.482 5.789 -1.783 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.829 4.370 -0.814 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.071 3.014 -2.882 1.00 1.25 H new ATOM 0 HG3 ARG A 18 4.717 4.428 -3.854 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.711 5.578 -2.849 1.00 1.66 H new ATOM 0 HD3 ARG A 18 7.081 4.112 -1.963 1.00 1.66 H new ATOM 0 HE ARG A 18 6.882 3.334 -4.666 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.873 5.471 -2.673 1.00 3.23 H new ATOM 0 HH12 ARG A 18 10.277 5.342 -3.737 1.00 3.23 H new ATOM 0 HH21 ARG A 18 8.687 3.189 -6.027 1.00 3.63 H new ATOM 0 HH22 ARG A 18 10.173 4.057 -5.626 1.00 3.63 H new ATOM 249 N CYS A 19 2.399 2.193 -2.726 1.00 0.15 N ATOM 250 CA CYS A 19 2.149 0.765 -2.722 1.00 0.19 C ATOM 251 C CYS A 19 3.457 -0.008 -2.723 1.00 0.21 C ATOM 252 O CYS A 19 4.050 -0.258 -3.771 1.00 0.37 O ATOM 253 CB CYS A 19 1.292 0.382 -3.926 1.00 0.27 C ATOM 254 SG CYS A 19 -0.360 1.150 -3.915 1.00 0.32 S ATOM 0 H CYS A 19 2.300 2.636 -3.639 1.00 0.15 H new ATOM 0 HA CYS A 19 1.607 0.506 -1.812 1.00 0.19 H new ATOM 0 HB2 CYS A 19 1.812 0.671 -4.839 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.180 -0.702 -3.952 1.00 0.27 H new ATOM 259 N LYS A 20 3.917 -0.350 -1.531 1.00 0.17 N ATOM 260 CA LYS A 20 5.137 -1.120 -1.376 1.00 0.23 C ATOM 261 C LYS A 20 4.797 -2.585 -1.140 1.00 0.15 C ATOM 262 O LYS A 20 3.819 -2.892 -0.453 1.00 0.14 O ATOM 263 CB LYS A 20 5.956 -0.587 -0.198 1.00 0.38 C ATOM 264 CG LYS A 20 7.264 -1.339 0.024 1.00 0.90 C ATOM 265 CD LYS A 20 7.867 -1.048 1.390 1.00 1.14 C ATOM 266 CE LYS A 20 8.343 0.389 1.510 1.00 1.79 C ATOM 267 NZ LYS A 20 8.921 0.666 2.852 1.00 2.61 N ATOM 0 H LYS A 20 3.460 -0.104 -0.653 1.00 0.17 H new ATOM 0 HA LYS A 20 5.727 -1.027 -2.288 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.176 0.467 -0.367 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.354 -0.646 0.709 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.087 -2.410 -0.073 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.977 -1.063 -0.753 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.126 -1.250 2.163 1.00 1.14 H new ATOM 0 HD3 LYS A 20 8.704 -1.723 1.567 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.091 0.590 0.743 1.00 1.79 H new ATOM 0 HE3 LYS A 20 7.508 1.066 1.326 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 9.235 1.656 2.897 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 8.200 0.498 3.582 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 9.733 0.037 3.017 1.00 2.61 H new ATOM 281 N PRO A 21 5.567 -3.504 -1.742 1.00 0.17 N ATOM 282 CA PRO A 21 5.447 -4.927 -1.446 1.00 0.19 C ATOM 283 C PRO A 21 5.872 -5.218 -0.012 1.00 0.27 C ATOM 284 O PRO A 21 6.963 -4.834 0.410 1.00 0.42 O ATOM 285 CB PRO A 21 6.407 -5.600 -2.438 1.00 0.33 C ATOM 286 CG PRO A 21 6.758 -4.557 -3.440 1.00 0.41 C ATOM 287 CD PRO A 21 6.600 -3.232 -2.752 1.00 0.29 C ATOM 0 HA PRO A 21 4.423 -5.287 -1.542 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.298 -5.969 -1.930 1.00 0.33 H new ATOM 0 HB3 PRO A 21 5.935 -6.458 -2.917 1.00 0.33 H new ATOM 0 HG2 PRO A 21 7.780 -4.690 -3.796 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.106 -4.622 -4.311 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.533 -2.900 -2.296 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.290 -2.451 -3.446 1.00 0.29 H new ATOM 295 N THR A 22 5.006 -5.869 0.739 1.00 0.37 N ATOM 296 CA THR A 22 5.304 -6.178 2.123 1.00 0.53 C ATOM 297 C THR A 22 6.127 -7.456 2.237 1.00 0.70 C ATOM 298 O THR A 22 5.757 -8.502 1.694 1.00 1.32 O ATOM 299 CB THR A 22 4.017 -6.302 2.956 1.00 0.67 C ATOM 300 OG1 THR A 22 3.055 -7.111 2.266 1.00 0.84 O ATOM 301 CG2 THR A 22 3.425 -4.926 3.231 1.00 0.81 C ATOM 0 H THR A 22 4.094 -6.193 0.416 1.00 0.37 H new ATOM 0 HA THR A 22 5.893 -5.351 2.520 1.00 0.53 H new ATOM 0 HB THR A 22 4.268 -6.775 3.905 1.00 0.67 H new ATOM 0 HG1 THR A 22 3.512 -7.854 1.819 1.00 0.84 H new ATOM 0 HG21 THR A 22 2.515 -5.033 3.821 1.00 0.81 H new ATOM 0 HG22 THR A 22 4.147 -4.323 3.782 1.00 0.81 H new ATOM 0 HG23 THR A 22 3.189 -4.436 2.286 1.00 0.81 H new ATOM 309 N PHE A 23 7.251 -7.363 2.926 1.00 1.31 N ATOM 310 CA PHE A 23 8.116 -8.514 3.123 1.00 1.61 C ATOM 311 C PHE A 23 8.151 -8.884 4.598 1.00 2.21 C ATOM 312 O PHE A 23 9.100 -8.461 5.291 1.00 2.92 O ATOM 313 CB PHE A 23 9.536 -8.216 2.620 1.00 1.49 C ATOM 314 CG PHE A 23 9.601 -7.759 1.193 1.00 1.17 C ATOM 315 CD1 PHE A 23 9.533 -8.676 0.160 1.00 1.26 C ATOM 316 CD2 PHE A 23 9.719 -6.415 0.886 1.00 1.20 C ATOM 317 CE1 PHE A 23 9.584 -8.261 -1.156 1.00 1.39 C ATOM 318 CE2 PHE A 23 9.770 -5.993 -0.428 1.00 1.34 C ATOM 319 CZ PHE A 23 9.736 -6.905 -1.446 1.00 1.44 C ATOM 320 OXT PHE A 23 7.210 -9.554 5.068 1.00 2.42 O ATOM 0 H PHE A 23 7.586 -6.502 3.359 1.00 1.31 H new ATOM 0 HA PHE A 23 7.718 -9.352 2.551 1.00 1.61 H new ATOM 0 HB2 PHE A 23 9.981 -7.450 3.255 1.00 1.49 H new ATOM 0 HB3 PHE A 23 10.144 -9.114 2.730 1.00 1.49 H new ATOM 0 HD1 PHE A 23 9.439 -9.728 0.385 1.00 1.26 H new ATOM 0 HD2 PHE A 23 9.772 -5.688 1.683 1.00 1.20 H new ATOM 0 HE1 PHE A 23 9.507 -8.982 -1.956 1.00 1.39 H new ATOM 0 HE2 PHE A 23 9.837 -4.939 -0.652 1.00 1.34 H new ATOM 0 HZ PHE A 23 9.826 -6.577 -2.471 1.00 1.44 H new TER 330 PHE A 23