USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -80:sc= 0.286 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.49 K(o=-0.49,f=-2.4!) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00739 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 2.057 1.126 -3.440 1.00 22.21 N ATOM 9 CA ARG A 2 1.459 1.801 -4.586 1.00 24.43 C ATOM 10 C ARG A 2 0.362 0.944 -5.209 1.00 72.54 C ATOM 11 O ARG A 2 -0.526 1.454 -5.891 1.00 71.43 O ATOM 12 CB ARG A 2 2.529 2.119 -5.632 1.00 50.20 C ATOM 13 CG ARG A 2 3.186 0.884 -6.227 1.00 11.40 C ATOM 14 CD ARG A 2 4.542 0.615 -5.594 1.00 31.14 C ATOM 15 NE ARG A 2 5.637 1.155 -6.394 1.00 41.44 N ATOM 16 CZ ARG A 2 6.847 1.410 -5.908 1.00 53.42 C ATOM 17 NH1 ARG A 2 7.115 1.175 -4.631 1.00 72.23 N ATOM 18 NH2 ARG A 2 7.791 1.902 -6.700 1.00 64.31 N ATOM 0 HA ARG A 2 1.014 2.733 -4.237 1.00 24.43 H new ATOM 0 HB2 ARG A 2 2.078 2.703 -6.435 1.00 50.20 H new ATOM 0 HB3 ARG A 2 3.296 2.744 -5.176 1.00 50.20 H new ATOM 0 HG2 ARG A 2 2.538 0.020 -6.082 1.00 11.40 H new ATOM 0 HG3 ARG A 2 3.305 1.016 -7.302 1.00 11.40 H new ATOM 0 HD2 ARG A 2 4.570 1.055 -4.597 1.00 31.14 H new ATOM 0 HD3 ARG A 2 4.678 -0.460 -5.472 1.00 31.14 H new ATOM 0 HE ARG A 2 5.464 1.347 -7.381 1.00 41.44 H new ATOM 0 HH11 ARG A 2 6.391 0.798 -4.019 1.00 72.23 H new ATOM 0 HH12 ARG A 2 8.045 1.372 -4.260 1.00 72.23 H new ATOM 0 HH21 ARG A 2 7.588 2.085 -7.683 1.00 64.31 H new ATOM 0 HH22 ARG A 2 8.720 2.097 -6.326 1.00 64.31 H new ATOM 32 N GLY A 3 0.430 -0.363 -4.971 1.00 3.22 N ATOM 33 CA GLY A 3 -0.563 -1.270 -5.517 1.00 4.44 C ATOM 34 C GLY A 3 -1.520 -1.786 -4.460 1.00 45.52 C ATOM 35 O GLY A 3 -2.678 -2.080 -4.754 1.00 33.35 O ATOM 0 H GLY A 3 1.155 -0.810 -4.410 1.00 3.22 H new ATOM 0 HA2 GLY A 3 -1.128 -0.759 -6.296 1.00 4.44 H new ATOM 0 HA3 GLY A 3 -0.060 -2.113 -5.990 1.00 4.44 H new ATOM 39 N ARG A 4 -1.034 -1.897 -3.228 1.00 12.40 N ATOM 40 CA ARG A 4 -1.854 -2.384 -2.125 1.00 41.50 C ATOM 41 C ARG A 4 -2.927 -1.364 -1.754 1.00 72.31 C ATOM 42 O ARG A 4 -4.067 -1.727 -1.467 1.00 54.21 O ATOM 43 CB ARG A 4 -0.980 -2.686 -0.907 1.00 4.35 C ATOM 44 CG ARG A 4 0.115 -3.704 -1.180 1.00 32.42 C ATOM 45 CD ARG A 4 0.445 -4.515 0.064 1.00 51.30 C ATOM 46 NE ARG A 4 1.765 -4.187 0.596 1.00 20.50 N ATOM 47 CZ ARG A 4 2.370 -4.892 1.546 1.00 71.22 C ATOM 48 NH1 ARG A 4 1.776 -5.958 2.065 1.00 42.01 N ATOM 49 NH2 ARG A 4 3.571 -4.531 1.978 1.00 65.31 N ATOM 0 H ARG A 4 -0.077 -1.657 -2.969 1.00 12.40 H new ATOM 0 HA ARG A 4 -2.345 -3.302 -2.448 1.00 41.50 H new ATOM 0 HB2 ARG A 4 -0.524 -1.759 -0.559 1.00 4.35 H new ATOM 0 HB3 ARG A 4 -1.612 -3.053 -0.099 1.00 4.35 H new ATOM 0 HG2 ARG A 4 -0.201 -4.374 -1.979 1.00 32.42 H new ATOM 0 HG3 ARG A 4 1.011 -3.191 -1.530 1.00 32.42 H new ATOM 0 HD2 ARG A 4 -0.310 -4.330 0.828 1.00 51.30 H new ATOM 0 HD3 ARG A 4 0.404 -5.578 -0.174 1.00 51.30 H new ATOM 0 HE ARG A 4 2.249 -3.373 0.218 1.00 20.50 H new ATOM 0 HH11 ARG A 4 0.853 -6.238 1.735 1.00 42.01 H new ATOM 0 HH12 ARG A 4 2.243 -6.497 2.794 1.00 42.01 H new ATOM 0 HH21 ARG A 4 4.031 -3.712 1.581 1.00 65.31 H new ATOM 0 HH22 ARG A 4 4.035 -5.073 2.707 1.00 65.31 H new ATOM 63 N GLU A 5 -2.553 -0.089 -1.762 1.00 42.31 N ATOM 64 CA GLU A 5 -3.484 0.982 -1.425 1.00 64.01 C ATOM 65 C GLU A 5 -4.263 1.433 -2.657 1.00 35.31 C ATOM 66 O GLU A 5 -5.175 2.255 -2.562 1.00 4.31 O ATOM 67 CB GLU A 5 -2.732 2.170 -0.821 1.00 21.11 C ATOM 68 CG GLU A 5 -3.615 3.097 -0.002 1.00 72.55 C ATOM 69 CD GLU A 5 -3.664 2.712 1.463 1.00 21.15 C ATOM 70 OE1 GLU A 5 -3.235 1.587 1.796 1.00 62.05 O ATOM 71 OE2 GLU A 5 -4.131 3.535 2.278 1.00 21.12 O ATOM 0 H GLU A 5 -1.613 0.228 -1.998 1.00 42.31 H new ATOM 0 HA GLU A 5 -4.191 0.597 -0.690 1.00 64.01 H new ATOM 0 HB2 GLU A 5 -1.927 1.796 -0.188 1.00 21.11 H new ATOM 0 HB3 GLU A 5 -2.267 2.741 -1.624 1.00 21.11 H new ATOM 0 HG2 GLU A 5 -3.246 4.119 -0.093 1.00 72.55 H new ATOM 0 HG3 GLU A 5 -4.625 3.085 -0.411 1.00 72.55 H new ATOM 78 N PHE A 6 -3.898 0.888 -3.813 1.00 14.31 N ATOM 79 CA PHE A 6 -4.562 1.235 -5.064 1.00 61.34 C ATOM 80 C PHE A 6 -5.665 0.232 -5.391 1.00 1.10 C ATOM 81 O PHE A 6 -6.748 0.609 -5.838 1.00 63.43 O ATOM 82 CB PHE A 6 -3.547 1.284 -6.208 1.00 64.40 C ATOM 83 CG PHE A 6 -4.141 1.712 -7.519 1.00 43.03 C ATOM 84 CD1 PHE A 6 -4.374 3.052 -7.784 1.00 70.13 C ATOM 85 CD2 PHE A 6 -4.465 0.775 -8.487 1.00 15.20 C ATOM 86 CE1 PHE A 6 -4.921 3.449 -8.990 1.00 34.32 C ATOM 87 CE2 PHE A 6 -5.013 1.166 -9.695 1.00 2.04 C ATOM 88 CZ PHE A 6 -5.240 2.505 -9.947 1.00 20.25 C ATOM 0 H PHE A 6 -3.147 0.205 -3.909 1.00 14.31 H new ATOM 0 HA PHE A 6 -5.014 2.220 -4.945 1.00 61.34 H new ATOM 0 HB2 PHE A 6 -2.744 1.971 -5.941 1.00 64.40 H new ATOM 0 HB3 PHE A 6 -3.098 0.298 -6.327 1.00 64.40 H new ATOM 0 HD1 PHE A 6 -4.126 3.795 -7.040 1.00 70.13 H new ATOM 0 HD2 PHE A 6 -4.287 -0.273 -8.296 1.00 15.20 H new ATOM 0 HE1 PHE A 6 -5.099 4.496 -9.184 1.00 34.32 H new ATOM 0 HE2 PHE A 6 -5.263 0.425 -10.440 1.00 2.04 H new ATOM 0 HZ PHE A 6 -5.666 2.813 -10.890 1.00 20.25 H new ATOM 98 N MET A 7 -5.380 -1.046 -5.164 1.00 74.13 N ATOM 99 CA MET A 7 -6.348 -2.103 -5.434 1.00 20.44 C ATOM 100 C MET A 7 -7.638 -1.872 -4.653 1.00 3.23 C ATOM 101 O MET A 7 -8.734 -1.976 -5.202 1.00 73.11 O ATOM 102 CB MET A 7 -5.758 -3.468 -5.073 1.00 61.13 C ATOM 103 CG MET A 7 -5.226 -3.544 -3.651 1.00 40.13 C ATOM 104 SD MET A 7 -4.309 -5.063 -3.333 1.00 21.31 S ATOM 105 CE MET A 7 -5.551 -6.037 -2.486 1.00 24.14 C ATOM 0 H MET A 7 -4.488 -1.375 -4.794 1.00 74.13 H new ATOM 0 HA MET A 7 -6.580 -2.085 -6.499 1.00 20.44 H new ATOM 0 HB2 MET A 7 -6.523 -4.232 -5.207 1.00 61.13 H new ATOM 0 HB3 MET A 7 -4.950 -3.701 -5.767 1.00 61.13 H new ATOM 0 HG2 MET A 7 -4.579 -2.687 -3.463 1.00 40.13 H new ATOM 0 HG3 MET A 7 -6.059 -3.474 -2.951 1.00 40.13 H new ATOM 0 HE1 MET A 7 -5.134 -7.009 -2.223 1.00 24.14 H new ATOM 0 HE2 MET A 7 -5.864 -5.519 -1.579 1.00 24.14 H new ATOM 0 HE3 MET A 7 -6.412 -6.177 -3.140 1.00 24.14 H new ATOM 115 N SER A 8 -7.499 -1.558 -3.369 1.00 4.43 N ATOM 116 CA SER A 8 -8.653 -1.315 -2.512 1.00 31.55 C ATOM 117 C SER A 8 -9.369 -0.030 -2.914 1.00 43.34 C ATOM 118 O SER A 8 -10.584 -0.016 -3.104 1.00 32.32 O ATOM 119 CB SER A 8 -8.219 -1.234 -1.047 1.00 12.53 C ATOM 120 OG SER A 8 -9.339 -1.093 -0.190 1.00 73.21 O ATOM 0 H SER A 8 -6.598 -1.466 -2.899 1.00 4.43 H new ATOM 0 HA SER A 8 -9.345 -2.148 -2.633 1.00 31.55 H new ATOM 0 HB2 SER A 8 -7.663 -2.132 -0.779 1.00 12.53 H new ATOM 0 HB3 SER A 8 -7.544 -0.389 -0.911 1.00 12.53 H new ATOM 0 HG SER A 8 -9.035 -1.045 0.740 1.00 73.21 H new ATOM 126 N ASN A 9 -8.604 1.050 -3.043 1.00 74.14 N ATOM 127 CA ASN A 9 -9.164 2.342 -3.423 1.00 73.12 C ATOM 128 C ASN A 9 -9.881 2.250 -4.767 1.00 43.41 C ATOM 129 O ASN A 9 -10.912 2.890 -4.978 1.00 71.13 O ATOM 130 CB ASN A 9 -8.061 3.399 -3.492 1.00 4.22 C ATOM 131 CG ASN A 9 -8.594 4.768 -3.869 1.00 63.24 C ATOM 132 OD1 ASN A 9 -9.480 5.306 -3.206 1.00 31.23 O ATOM 133 ND2 ASN A 9 -8.054 5.338 -4.941 1.00 32.23 N ATOM 0 H ASN A 9 -7.596 1.056 -2.890 1.00 74.14 H new ATOM 0 HA ASN A 9 -9.889 2.633 -2.663 1.00 73.12 H new ATOM 0 HB2 ASN A 9 -7.560 3.461 -2.526 1.00 4.22 H new ATOM 0 HB3 ASN A 9 -7.311 3.091 -4.221 1.00 4.22 H new ATOM 0 HD21 ASN A 9 -8.372 6.259 -5.244 1.00 32.23 H new ATOM 0 HD22 ASN A 9 -7.321 4.855 -5.461 1.00 32.23 H new ATOM 140 N LEU A 10 -9.328 1.451 -5.673 1.00 3.13 N ATOM 141 CA LEU A 10 -9.914 1.274 -6.997 1.00 4.50 C ATOM 142 C LEU A 10 -11.404 0.965 -6.896 1.00 63.32 C ATOM 143 O LEU A 10 -12.243 1.739 -7.357 1.00 43.01 O ATOM 144 CB LEU A 10 -9.197 0.151 -7.748 1.00 20.45 C ATOM 145 CG LEU A 10 -9.513 0.032 -9.239 1.00 31.52 C ATOM 146 CD1 LEU A 10 -8.616 0.954 -10.050 1.00 32.21 C ATOM 147 CD2 LEU A 10 -9.359 -1.409 -9.703 1.00 62.43 C ATOM 0 H LEU A 10 -8.474 0.915 -5.515 1.00 3.13 H new ATOM 0 HA LEU A 10 -9.792 2.206 -7.549 1.00 4.50 H new ATOM 0 HB2 LEU A 10 -8.122 0.294 -7.635 1.00 20.45 H new ATOM 0 HB3 LEU A 10 -9.445 -0.796 -7.268 1.00 20.45 H new ATOM 0 HG LEU A 10 -10.548 0.335 -9.397 1.00 31.52 H new ATOM 0 HD11 LEU A 10 -8.855 0.856 -11.109 1.00 32.21 H new ATOM 0 HD12 LEU A 10 -8.776 1.986 -9.736 1.00 32.21 H new ATOM 0 HD13 LEU A 10 -7.573 0.683 -9.887 1.00 32.21 H new ATOM 0 HD21 LEU A 10 -9.588 -1.475 -10.767 1.00 62.43 H new ATOM 0 HD22 LEU A 10 -8.335 -1.739 -9.531 1.00 62.43 H new ATOM 0 HD23 LEU A 10 -10.044 -2.046 -9.144 1.00 62.43 H new ATOM 159 N LYS A 11 -11.727 -0.172 -6.289 1.00 4.14 N ATOM 160 CA LYS A 11 -13.115 -0.584 -6.123 1.00 55.11 C ATOM 161 C LYS A 11 -13.916 0.485 -5.387 1.00 11.42 C ATOM 162 O LYS A 11 -15.101 0.680 -5.655 1.00 11.11 O ATOM 163 CB LYS A 11 -13.189 -1.908 -5.359 1.00 3.33 C ATOM 164 CG LYS A 11 -13.758 -3.053 -6.179 1.00 3.35 C ATOM 165 CD LYS A 11 -13.863 -4.327 -5.358 1.00 62.52 C ATOM 166 CE LYS A 11 -13.579 -5.559 -6.204 1.00 72.40 C ATOM 167 NZ LYS A 11 -14.737 -5.916 -7.071 1.00 4.34 N ATOM 0 H LYS A 11 -11.045 -0.825 -5.903 1.00 4.14 H new ATOM 0 HA LYS A 11 -13.548 -0.719 -7.114 1.00 55.11 H new ATOM 0 HB2 LYS A 11 -12.189 -2.178 -5.019 1.00 3.33 H new ATOM 0 HB3 LYS A 11 -13.802 -1.770 -4.469 1.00 3.33 H new ATOM 0 HG2 LYS A 11 -14.744 -2.778 -6.554 1.00 3.35 H new ATOM 0 HG3 LYS A 11 -13.124 -3.230 -7.048 1.00 3.35 H new ATOM 0 HD2 LYS A 11 -13.159 -4.285 -4.527 1.00 62.52 H new ATOM 0 HD3 LYS A 11 -14.861 -4.402 -4.927 1.00 62.52 H new ATOM 0 HE2 LYS A 11 -12.702 -5.378 -6.826 1.00 72.40 H new ATOM 0 HE3 LYS A 11 -13.340 -6.400 -5.553 1.00 72.40 H new ATOM 0 HZ1 LYS A 11 -14.504 -6.760 -7.631 1.00 4.34 H new ATOM 0 HZ2 LYS A 11 -15.568 -6.113 -6.477 1.00 4.34 H new ATOM 0 HZ3 LYS A 11 -14.949 -5.124 -7.711 1.00 4.34 H new ATOM 181 N GLU A 12 -13.260 1.176 -4.459 1.00 71.13 N ATOM 182 CA GLU A 12 -13.912 2.226 -3.686 1.00 33.13 C ATOM 183 C GLU A 12 -14.320 3.390 -4.584 1.00 74.11 C ATOM 184 O GLU A 12 -15.302 4.083 -4.315 1.00 72.52 O ATOM 185 CB GLU A 12 -12.984 2.725 -2.577 1.00 24.54 C ATOM 186 CG GLU A 12 -12.763 1.711 -1.466 1.00 41.21 C ATOM 187 CD GLU A 12 -11.831 2.224 -0.386 1.00 23.35 C ATOM 188 OE1 GLU A 12 -11.296 3.341 -0.543 1.00 52.11 O ATOM 189 OE2 GLU A 12 -11.636 1.506 0.618 1.00 11.53 O ATOM 0 H GLU A 12 -12.278 1.027 -4.225 1.00 71.13 H new ATOM 0 HA GLU A 12 -14.811 1.804 -3.236 1.00 33.13 H new ATOM 0 HB2 GLU A 12 -12.021 2.990 -3.013 1.00 24.54 H new ATOM 0 HB3 GLU A 12 -13.401 3.636 -2.148 1.00 24.54 H new ATOM 0 HG2 GLU A 12 -13.723 1.452 -1.019 1.00 41.21 H new ATOM 0 HG3 GLU A 12 -12.352 0.796 -1.891 1.00 41.21 H new ATOM 196 N LYS A 13 -13.559 3.600 -5.653 1.00 31.14 N ATOM 197 CA LYS A 13 -13.840 4.679 -6.593 1.00 23.35 C ATOM 198 C LYS A 13 -14.772 4.204 -7.703 1.00 3.31 C ATOM 199 O LYS A 13 -15.666 4.935 -8.131 1.00 40.13 O ATOM 200 CB LYS A 13 -12.537 5.208 -7.197 1.00 11.01 C ATOM 201 CG LYS A 13 -12.504 6.720 -7.342 1.00 72.54 C ATOM 202 CD LYS A 13 -13.669 7.225 -8.177 1.00 61.12 C ATOM 203 CE LYS A 13 -13.638 8.739 -8.318 1.00 41.03 C ATOM 204 NZ LYS A 13 -14.923 9.362 -7.896 1.00 20.22 N ATOM 0 H LYS A 13 -12.742 3.037 -5.890 1.00 31.14 H new ATOM 0 HA LYS A 13 -14.334 5.484 -6.048 1.00 23.35 H new ATOM 0 HB2 LYS A 13 -11.702 4.893 -6.571 1.00 11.01 H new ATOM 0 HB3 LYS A 13 -12.390 4.754 -8.177 1.00 11.01 H new ATOM 0 HG2 LYS A 13 -12.535 7.182 -6.355 1.00 72.54 H new ATOM 0 HG3 LYS A 13 -11.565 7.022 -7.806 1.00 72.54 H new ATOM 0 HD2 LYS A 13 -13.636 6.766 -9.165 1.00 61.12 H new ATOM 0 HD3 LYS A 13 -14.608 6.921 -7.715 1.00 61.12 H new ATOM 0 HE2 LYS A 13 -12.824 9.143 -7.716 1.00 41.03 H new ATOM 0 HE3 LYS A 13 -13.430 9.003 -9.355 1.00 41.03 H new ATOM 0 HZ1 LYS A 13 -14.861 10.394 -8.007 1.00 20.22 H new ATOM 0 HZ2 LYS A 13 -15.697 8.996 -8.487 1.00 20.22 H new ATOM 0 HZ3 LYS A 13 -15.110 9.132 -6.899 1.00 20.22 H new ATOM 218 N LEU A 14 -14.558 2.977 -8.164 1.00 71.01 N ATOM 219 CA LEU A 14 -15.381 2.404 -9.224 1.00 44.11 C ATOM 220 C LEU A 14 -16.861 2.481 -8.866 1.00 73.12 C ATOM 221 O LEU A 14 -17.716 2.611 -9.742 1.00 50.14 O ATOM 222 CB LEU A 14 -14.980 0.950 -9.477 1.00 72.44 C ATOM 223 CG LEU A 14 -13.560 0.725 -9.998 1.00 10.31 C ATOM 224 CD1 LEU A 14 -13.083 -0.679 -9.659 1.00 50.54 C ATOM 225 CD2 LEU A 14 -13.498 0.964 -11.500 1.00 34.15 C ATOM 0 H LEU A 14 -13.822 2.360 -7.821 1.00 71.01 H new ATOM 0 HA LEU A 14 -15.216 2.983 -10.132 1.00 44.11 H new ATOM 0 HB2 LEU A 14 -15.096 0.395 -8.546 1.00 72.44 H new ATOM 0 HB3 LEU A 14 -15.680 0.521 -10.193 1.00 72.44 H new ATOM 0 HG LEU A 14 -12.897 1.439 -9.510 1.00 10.31 H new ATOM 0 HD11 LEU A 14 -12.071 -0.821 -10.038 1.00 50.54 H new ATOM 0 HD12 LEU A 14 -13.088 -0.814 -8.577 1.00 50.54 H new ATOM 0 HD13 LEU A 14 -13.748 -1.410 -10.119 1.00 50.54 H new ATOM 0 HD21 LEU A 14 -12.480 0.799 -11.853 1.00 34.15 H new ATOM 0 HD22 LEU A 14 -14.174 0.275 -12.006 1.00 34.15 H new ATOM 0 HD23 LEU A 14 -13.796 1.990 -11.718 1.00 34.15 H new ATOM 237 N SER A 15 -17.157 2.401 -7.573 1.00 11.53 N ATOM 238 CA SER A 15 -18.535 2.460 -7.099 1.00 1.43 C ATOM 239 C SER A 15 -19.148 3.829 -7.380 1.00 20.13 C ATOM 240 O SER A 15 -20.367 3.970 -7.466 1.00 31.44 O ATOM 241 CB SER A 15 -18.594 2.161 -5.600 1.00 20.44 C ATOM 242 OG SER A 15 -18.182 3.283 -4.838 1.00 71.34 O ATOM 0 H SER A 15 -16.461 2.295 -6.835 1.00 11.53 H new ATOM 0 HA SER A 15 -19.110 1.706 -7.636 1.00 1.43 H new ATOM 0 HB2 SER A 15 -19.610 1.882 -5.322 1.00 20.44 H new ATOM 0 HB3 SER A 15 -17.955 1.308 -5.371 1.00 20.44 H new ATOM 0 HG SER A 15 -17.203 3.322 -4.817 1.00 71.34 H new ATOM 248 N GLY A 16 -18.292 4.836 -7.522 1.00 3.31 N ATOM 249 CA GLY A 16 -18.766 6.181 -7.791 1.00 75.14 C ATOM 250 C GLY A 16 -18.526 6.604 -9.227 1.00 24.10 C ATOM 251 O GLY A 16 -19.317 7.351 -9.803 1.00 22.21 O ATOM 0 H GLY A 16 -17.278 4.744 -7.456 1.00 3.31 H new ATOM 0 HA2 GLY A 16 -19.832 6.238 -7.572 1.00 75.14 H new ATOM 0 HA3 GLY A 16 -18.265 6.880 -7.121 1.00 75.14 H new ATOM 255 N VAL A 17 -17.429 6.127 -9.807 1.00 23.22 N ATOM 256 CA VAL A 17 -17.085 6.460 -11.184 1.00 11.41 C ATOM 257 C VAL A 17 -18.224 6.110 -12.135 1.00 10.02 C ATOM 258 O VAL A 17 -18.405 6.753 -13.169 1.00 43.20 O ATOM 259 CB VAL A 17 -15.809 5.727 -11.637 1.00 44.42 C ATOM 260 CG1 VAL A 17 -16.141 4.322 -12.115 1.00 22.01 C ATOM 261 CG2 VAL A 17 -15.100 6.517 -12.728 1.00 34.40 C ATOM 0 H VAL A 17 -16.763 5.508 -9.344 1.00 23.22 H new ATOM 0 HA VAL A 17 -16.907 7.535 -11.215 1.00 11.41 H new ATOM 0 HB VAL A 17 -15.136 5.645 -10.784 1.00 44.42 H new ATOM 0 HG11 VAL A 17 -15.227 3.820 -12.431 1.00 22.01 H new ATOM 0 HG12 VAL A 17 -16.601 3.760 -11.302 1.00 22.01 H new ATOM 0 HG13 VAL A 17 -16.833 4.378 -12.955 1.00 22.01 H new ATOM 0 HG21 VAL A 17 -14.200 5.985 -13.036 1.00 34.40 H new ATOM 0 HG22 VAL A 17 -15.765 6.632 -13.584 1.00 34.40 H new ATOM 0 HG23 VAL A 17 -14.827 7.500 -12.346 1.00 34.40 H new ATOM 271 N LYS A 18 -18.991 5.086 -11.778 1.00 34.31 N ATOM 272 CA LYS A 18 -20.115 4.649 -12.598 1.00 14.14 C ATOM 273 C LYS A 18 -21.205 5.716 -12.640 1.00 21.13 C ATOM 274 O LYS A 18 -22.086 5.682 -13.498 1.00 21.30 O ATOM 275 CB LYS A 18 -20.691 3.339 -12.055 1.00 25.13 C ATOM 276 CG LYS A 18 -20.062 2.099 -12.667 1.00 2.05 C ATOM 277 CD LYS A 18 -20.345 0.861 -11.832 1.00 64.13 C ATOM 278 CE LYS A 18 -19.438 -0.296 -12.226 1.00 55.53 C ATOM 279 NZ LYS A 18 -19.869 -0.927 -13.504 1.00 72.31 N ATOM 0 H LYS A 18 -18.855 4.543 -10.926 1.00 34.31 H new ATOM 0 HA LYS A 18 -19.750 4.486 -13.612 1.00 14.14 H new ATOM 0 HB2 LYS A 18 -20.552 3.311 -10.974 1.00 25.13 H new ATOM 0 HB3 LYS A 18 -21.765 3.320 -12.239 1.00 25.13 H new ATOM 0 HG2 LYS A 18 -20.448 1.954 -13.676 1.00 2.05 H new ATOM 0 HG3 LYS A 18 -18.985 2.242 -12.755 1.00 2.05 H new ATOM 0 HD2 LYS A 18 -20.204 1.093 -10.776 1.00 64.13 H new ATOM 0 HD3 LYS A 18 -21.387 0.567 -11.957 1.00 64.13 H new ATOM 0 HE2 LYS A 18 -18.414 0.063 -12.325 1.00 55.53 H new ATOM 0 HE3 LYS A 18 -19.438 -1.044 -11.433 1.00 55.53 H new ATOM 0 HZ1 LYS A 18 -19.226 -1.711 -13.738 1.00 72.31 H new ATOM 0 HZ2 LYS A 18 -20.837 -1.292 -13.402 1.00 72.31 H new ATOM 0 HZ3 LYS A 18 -19.845 -0.220 -14.266 1.00 72.31 H new ATOM 293 N GLU A 19 -21.137 6.662 -11.708 1.00 42.14 N ATOM 294 CA GLU A 19 -22.118 7.739 -11.641 1.00 61.22 C ATOM 295 C GLU A 19 -22.074 8.594 -12.904 1.00 52.31 C ATOM 296 O GLU A 19 -23.104 8.861 -13.523 1.00 74.24 O ATOM 297 CB GLU A 19 -21.865 8.613 -10.411 1.00 33.21 C ATOM 298 CG GLU A 19 -22.743 9.852 -10.354 1.00 34.54 C ATOM 299 CD GLU A 19 -23.581 9.915 -9.091 1.00 73.34 C ATOM 300 OE1 GLU A 19 -24.241 8.906 -8.765 1.00 63.11 O ATOM 301 OE2 GLU A 19 -23.577 10.974 -8.430 1.00 21.04 O ATOM 0 H GLU A 19 -20.414 6.704 -10.990 1.00 42.14 H new ATOM 0 HA GLU A 19 -23.108 7.290 -11.561 1.00 61.22 H new ATOM 0 HB2 GLU A 19 -22.031 8.018 -9.513 1.00 33.21 H new ATOM 0 HB3 GLU A 19 -20.819 8.919 -10.402 1.00 33.21 H new ATOM 0 HG2 GLU A 19 -22.115 10.741 -10.414 1.00 34.54 H new ATOM 0 HG3 GLU A 19 -23.401 9.867 -11.223 1.00 34.54 H new ATOM 308 N LYS A 20 -20.874 9.023 -13.280 1.00 70.42 N ATOM 309 CA LYS A 20 -20.693 9.847 -14.469 1.00 13.41 C ATOM 310 C LYS A 20 -20.314 8.991 -15.673 1.00 3.13 C ATOM 311 O LYS A 20 -20.648 9.320 -16.810 1.00 51.43 O ATOM 312 CB LYS A 20 -19.615 10.905 -14.222 1.00 13.12 C ATOM 313 CG LYS A 20 -19.821 11.696 -12.941 1.00 60.32 C ATOM 314 CD LYS A 20 -21.021 12.622 -13.045 1.00 0.15 C ATOM 315 CE LYS A 20 -20.652 13.941 -13.706 1.00 5.01 C ATOM 316 NZ LYS A 20 -21.618 15.022 -13.366 1.00 23.13 N ATOM 0 H LYS A 20 -20.011 8.813 -12.778 1.00 70.42 H new ATOM 0 HA LYS A 20 -21.639 10.344 -14.683 1.00 13.41 H new ATOM 0 HB2 LYS A 20 -18.641 10.417 -14.185 1.00 13.12 H new ATOM 0 HB3 LYS A 20 -19.595 11.595 -15.066 1.00 13.12 H new ATOM 0 HG2 LYS A 20 -19.962 11.009 -12.107 1.00 60.32 H new ATOM 0 HG3 LYS A 20 -18.927 12.281 -12.725 1.00 60.32 H new ATOM 0 HD2 LYS A 20 -21.809 12.135 -13.619 1.00 0.15 H new ATOM 0 HD3 LYS A 20 -21.422 12.812 -12.050 1.00 0.15 H new ATOM 0 HE2 LYS A 20 -19.651 14.237 -13.392 1.00 5.01 H new ATOM 0 HE3 LYS A 20 -20.621 13.809 -14.788 1.00 5.01 H new ATOM 0 HZ1 LYS A 20 -21.331 15.904 -13.836 1.00 23.13 H new ATOM 0 HZ2 LYS A 20 -22.569 14.752 -13.688 1.00 23.13 H new ATOM 0 HZ3 LYS A 20 -21.629 15.166 -12.336 1.00 23.13 H new ATOM 330 N MET A 21 -19.615 7.891 -15.414 1.00 20.33 N ATOM 331 CA MET A 21 -19.193 6.986 -16.477 1.00 2.02 C ATOM 332 C MET A 21 -20.400 6.396 -17.200 1.00 4.22 C ATOM 333 O MET A 21 -20.700 6.769 -18.334 1.00 71.10 O ATOM 334 CB MET A 21 -18.327 5.862 -15.905 1.00 44.01 C ATOM 335 CG MET A 21 -18.102 4.714 -16.876 1.00 0.20 C ATOM 336 SD MET A 21 -17.135 3.374 -16.155 1.00 72.31 S ATOM 337 CE MET A 21 -15.473 4.011 -16.353 1.00 61.55 C ATOM 0 H MET A 21 -19.329 7.605 -14.478 1.00 20.33 H new ATOM 0 HA MET A 21 -18.606 7.558 -17.195 1.00 2.02 H new ATOM 0 HB2 MET A 21 -17.361 6.273 -15.611 1.00 44.01 H new ATOM 0 HB3 MET A 21 -18.798 5.476 -15.001 1.00 44.01 H new ATOM 0 HG2 MET A 21 -19.066 4.326 -17.203 1.00 0.20 H new ATOM 0 HG3 MET A 21 -17.592 5.089 -17.763 1.00 0.20 H new ATOM 0 HE1 MET A 21 -14.758 3.292 -15.953 1.00 61.55 H new ATOM 0 HE2 MET A 21 -15.270 4.174 -17.411 1.00 61.55 H new ATOM 0 HE3 MET A 21 -15.379 4.955 -15.815 1.00 61.55 H new ATOM 347 N LYS A 22 -21.088 5.473 -16.537 1.00 11.44 N ATOM 348 CA LYS A 22 -22.263 4.832 -17.115 1.00 1.01 C ATOM 349 C LYS A 22 -23.242 5.872 -17.652 1.00 25.34 C ATOM 350 O LYS A 22 -23.986 5.608 -18.595 1.00 33.14 O ATOM 351 CB LYS A 22 -22.957 3.955 -16.070 1.00 64.32 C ATOM 352 CG LYS A 22 -23.040 2.490 -16.465 1.00 10.35 C ATOM 353 CD LYS A 22 -24.456 1.956 -16.328 1.00 21.20 C ATOM 354 CE LYS A 22 -24.469 0.442 -16.183 1.00 64.22 C ATOM 355 NZ LYS A 22 -25.783 -0.141 -16.571 1.00 63.52 N ATOM 0 H LYS A 22 -20.852 5.152 -15.598 1.00 11.44 H new ATOM 0 HA LYS A 22 -21.933 4.207 -17.945 1.00 1.01 H new ATOM 0 HB2 LYS A 22 -22.421 4.038 -15.124 1.00 64.32 H new ATOM 0 HB3 LYS A 22 -23.965 4.335 -15.900 1.00 64.32 H new ATOM 0 HG2 LYS A 22 -22.703 2.370 -17.495 1.00 10.35 H new ATOM 0 HG3 LYS A 22 -22.367 1.904 -15.839 1.00 10.35 H new ATOM 0 HD2 LYS A 22 -24.935 2.410 -15.460 1.00 21.20 H new ATOM 0 HD3 LYS A 22 -25.041 2.244 -17.202 1.00 21.20 H new ATOM 0 HE2 LYS A 22 -23.683 0.011 -16.803 1.00 64.22 H new ATOM 0 HE3 LYS A 22 -24.243 0.174 -15.151 1.00 64.22 H new ATOM 0 HZ1 LYS A 22 -25.751 -1.174 -16.458 1.00 63.52 H new ATOM 0 HZ2 LYS A 22 -26.530 0.251 -15.963 1.00 63.52 H new ATOM 0 HZ3 LYS A 22 -25.987 0.093 -17.564 1.00 63.52 H new ATOM 369 N ASN A 23 -23.233 7.054 -17.045 1.00 41.44 N ATOM 370 CA ASN A 23 -24.120 8.134 -17.464 1.00 5.23 C ATOM 371 C ASN A 23 -23.682 8.707 -18.808 1.00 40.32 C ATOM 372 O ASN A 23 -24.477 8.798 -19.744 1.00 5.51 O ATOM 373 CB ASN A 23 -24.142 9.241 -16.408 1.00 15.22 C ATOM 374 CG ASN A 23 -25.210 10.283 -16.685 1.00 65.50 C ATOM 375 OD1 ASN A 23 -25.691 10.410 -17.811 1.00 23.20 O ATOM 376 ND2 ASN A 23 -25.584 11.034 -15.656 1.00 73.21 N ATOM 0 H ASN A 23 -22.622 7.289 -16.262 1.00 41.44 H new ATOM 0 HA ASN A 23 -25.124 7.725 -17.574 1.00 5.23 H new ATOM 0 HB2 ASN A 23 -24.315 8.800 -15.426 1.00 15.22 H new ATOM 0 HB3 ASN A 23 -23.166 9.725 -16.373 1.00 15.22 H new ATOM 0 HD21 ASN A 23 -26.298 11.752 -15.781 1.00 73.21 H new ATOM 0 HD22 ASN A 23 -25.158 10.893 -14.740 1.00 73.21 H new ATOM 383 N SER A 24 -22.413 9.092 -18.897 1.00 24.34 N ATOM 384 CA SER A 24 -21.870 9.659 -20.125 1.00 45.12 C ATOM 385 C SER A 24 -21.915 8.641 -21.260 1.00 62.42 C ATOM 386 O SER A 24 -20.879 8.172 -21.728 1.00 64.51 O ATOM 387 CB SER A 24 -20.430 10.128 -19.903 1.00 14.12 C ATOM 388 OG SER A 24 -19.880 10.668 -21.092 1.00 34.00 O ATOM 0 H SER A 24 -21.741 9.021 -18.132 1.00 24.34 H new ATOM 0 HA SER A 24 -22.485 10.515 -20.403 1.00 45.12 H new ATOM 0 HB2 SER A 24 -20.407 10.880 -19.114 1.00 14.12 H new ATOM 0 HB3 SER A 24 -19.820 9.291 -19.564 1.00 14.12 H new ATOM 0 HG SER A 24 -18.960 10.962 -20.923 1.00 34.00 H new