USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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 Single : A 1 VAL N :NH3+ -162:sc= -0.136 (180deg=-0.904) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.445 X(o=0.44,f=-0.052) USER MOD Single : A 9 CYS SG : rot 84:sc= 0.479 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.271 F(o=-2.4,f=-0.27) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.536 0.962 -2.421 1.00 31.34 N ATOM 2 CA VAL A 1 -0.112 1.024 -2.727 1.00 52.22 C ATOM 3 C VAL A 1 0.439 -0.357 -3.061 1.00 62.33 C ATOM 4 O VAL A 1 1.399 -0.488 -3.822 1.00 50.44 O ATOM 5 CB VAL A 1 0.690 1.614 -1.552 1.00 13.31 C ATOM 6 CG1 VAL A 1 2.156 1.766 -1.928 1.00 54.23 C ATOM 7 CG2 VAL A 1 0.100 2.949 -1.122 1.00 71.02 C ATOM 0 H1 VAL A 1 -1.949 1.913 -2.497 1.00 31.34 H new ATOM 0 H2 VAL A 1 -2.008 0.324 -3.093 1.00 31.34 H new ATOM 0 H3 VAL A 1 -1.668 0.604 -1.454 1.00 31.34 H new ATOM 0 HA VAL A 1 -0.003 1.675 -3.594 1.00 52.22 H new ATOM 0 HB VAL A 1 0.626 0.926 -0.709 1.00 13.31 H new ATOM 0 HG11 VAL A 1 2.706 2.184 -1.085 1.00 54.23 H new ATOM 0 HG12 VAL A 1 2.569 0.790 -2.183 1.00 54.23 H new ATOM 0 HG13 VAL A 1 2.244 2.433 -2.786 1.00 54.23 H new ATOM 0 HG21 VAL A 1 0.679 3.352 -0.291 1.00 71.02 H new ATOM 0 HG22 VAL A 1 0.132 3.647 -1.958 1.00 71.02 H new ATOM 0 HG23 VAL A 1 -0.934 2.806 -0.808 1.00 71.02 H new ATOM 17 N LEU A 2 -0.174 -1.387 -2.488 1.00 63.33 N ATOM 18 CA LEU A 2 0.255 -2.761 -2.725 1.00 61.45 C ATOM 19 C LEU A 2 -0.076 -3.197 -4.149 1.00 51.03 C ATOM 20 O LEU A 2 0.756 -3.789 -4.836 1.00 74.10 O ATOM 21 CB LEU A 2 -0.412 -3.705 -1.723 1.00 50.21 C ATOM 22 CG LEU A 2 0.381 -4.958 -1.351 1.00 73.32 C ATOM 23 CD1 LEU A 2 0.750 -5.746 -2.599 1.00 35.35 C ATOM 24 CD2 LEU A 2 1.629 -4.586 -0.565 1.00 21.23 C ATOM 0 H LEU A 2 -0.970 -1.297 -1.856 1.00 63.33 H new ATOM 0 HA LEU A 2 1.336 -2.805 -2.593 1.00 61.45 H new ATOM 0 HB2 LEU A 2 -0.619 -3.146 -0.810 1.00 50.21 H new ATOM 0 HB3 LEU A 2 -1.373 -4.016 -2.132 1.00 50.21 H new ATOM 0 HG LEU A 2 -0.247 -5.588 -0.720 1.00 73.32 H new ATOM 0 HD11 LEU A 2 1.314 -6.634 -2.315 1.00 35.35 H new ATOM 0 HD12 LEU A 2 -0.158 -6.045 -3.122 1.00 35.35 H new ATOM 0 HD13 LEU A 2 1.359 -5.124 -3.255 1.00 35.35 H new ATOM 0 HD21 LEU A 2 2.181 -5.490 -0.309 1.00 21.23 H new ATOM 0 HD22 LEU A 2 2.260 -3.935 -1.171 1.00 21.23 H new ATOM 0 HD23 LEU A 2 1.342 -4.065 0.349 1.00 21.23 H new ATOM 36 N GLU A 3 -1.295 -2.897 -4.586 1.00 35.41 N ATOM 37 CA GLU A 3 -1.735 -3.257 -5.929 1.00 30.42 C ATOM 38 C GLU A 3 -0.788 -2.689 -6.982 1.00 30.31 C ATOM 39 O GLU A 3 -0.661 -3.235 -8.078 1.00 44.33 O ATOM 40 CB GLU A 3 -3.157 -2.749 -6.178 1.00 5.42 C ATOM 41 CG GLU A 3 -3.230 -1.255 -6.449 1.00 64.55 C ATOM 42 CD GLU A 3 -4.462 -0.612 -5.845 1.00 34.14 C ATOM 43 OE1 GLU A 3 -5.566 -0.813 -6.394 1.00 21.51 O ATOM 44 OE2 GLU A 3 -4.324 0.092 -4.823 1.00 50.31 O ATOM 0 H GLU A 3 -1.995 -2.406 -4.030 1.00 35.41 H new ATOM 0 HA GLU A 3 -1.727 -4.344 -6.007 1.00 30.42 H new ATOM 0 HB2 GLU A 3 -3.582 -3.285 -7.027 1.00 5.42 H new ATOM 0 HB3 GLU A 3 -3.775 -2.983 -5.311 1.00 5.42 H new ATOM 0 HG2 GLU A 3 -2.339 -0.773 -6.047 1.00 64.55 H new ATOM 0 HG3 GLU A 3 -3.227 -1.084 -7.526 1.00 64.55 H new ATOM 51 N LYS A 4 -0.126 -1.589 -6.641 1.00 43.13 N ATOM 52 CA LYS A 4 0.811 -0.945 -7.555 1.00 33.20 C ATOM 53 C LYS A 4 2.101 -1.751 -7.669 1.00 73.11 C ATOM 54 O LYS A 4 2.815 -1.658 -8.667 1.00 61.22 O ATOM 55 CB LYS A 4 1.125 0.475 -7.079 1.00 55.13 C ATOM 56 CG LYS A 4 0.056 1.490 -7.448 1.00 22.12 C ATOM 57 CD LYS A 4 0.257 2.025 -8.856 1.00 23.12 C ATOM 58 CE LYS A 4 -1.038 2.574 -9.434 1.00 10.25 C ATOM 59 NZ LYS A 4 -0.803 3.348 -10.684 1.00 13.31 N ATOM 0 H LYS A 4 -0.221 -1.124 -5.738 1.00 43.13 H new ATOM 0 HA LYS A 4 0.345 -0.897 -8.539 1.00 33.20 H new ATOM 0 HB2 LYS A 4 1.249 0.467 -5.996 1.00 55.13 H new ATOM 0 HB3 LYS A 4 2.077 0.790 -7.506 1.00 55.13 H new ATOM 0 HG2 LYS A 4 -0.928 1.028 -7.371 1.00 22.12 H new ATOM 0 HG3 LYS A 4 0.077 2.316 -6.737 1.00 22.12 H new ATOM 0 HD2 LYS A 4 1.013 2.810 -8.843 1.00 23.12 H new ATOM 0 HD3 LYS A 4 0.635 1.229 -9.498 1.00 23.12 H new ATOM 0 HE2 LYS A 4 -1.722 1.750 -9.640 1.00 10.25 H new ATOM 0 HE3 LYS A 4 -1.523 3.214 -8.696 1.00 10.25 H new ATOM 0 HZ1 LYS A 4 -1.710 3.705 -11.047 1.00 13.31 H new ATOM 0 HZ2 LYS A 4 -0.171 4.149 -10.483 1.00 13.31 H new ATOM 0 HZ3 LYS A 4 -0.364 2.731 -11.397 1.00 13.31 H new ATOM 73 N TRP A 5 2.391 -2.542 -6.642 1.00 44.24 N ATOM 74 CA TRP A 5 3.595 -3.365 -6.629 1.00 22.20 C ATOM 75 C TRP A 5 3.331 -4.726 -7.263 1.00 73.33 C ATOM 76 O TRP A 5 4.238 -5.353 -7.810 1.00 24.22 O ATOM 77 CB TRP A 5 4.098 -3.546 -5.196 1.00 4.31 C ATOM 78 CG TRP A 5 4.264 -2.252 -4.457 1.00 72.22 C ATOM 79 CD1 TRP A 5 3.815 -1.963 -3.200 1.00 24.31 C ATOM 80 CD2 TRP A 5 4.923 -1.073 -4.931 1.00 54.32 C ATOM 81 NE1 TRP A 5 4.156 -0.675 -2.864 1.00 33.10 N ATOM 82 CE2 TRP A 5 4.836 -0.108 -3.909 1.00 2.23 C ATOM 83 CE3 TRP A 5 5.579 -0.738 -6.119 1.00 33.42 C ATOM 84 CZ2 TRP A 5 5.380 1.167 -4.041 1.00 3.04 C ATOM 85 CZ3 TRP A 5 6.118 0.527 -6.248 1.00 51.25 C ATOM 86 CH2 TRP A 5 6.017 1.467 -5.214 1.00 50.21 C ATOM 0 H TRP A 5 1.810 -2.631 -5.809 1.00 44.24 H new ATOM 0 HA TRP A 5 4.360 -2.855 -7.214 1.00 22.20 H new ATOM 0 HB2 TRP A 5 3.399 -4.181 -4.651 1.00 4.31 H new ATOM 0 HB3 TRP A 5 5.054 -4.069 -5.217 1.00 4.31 H new ATOM 0 HD1 TRP A 5 3.272 -2.646 -2.564 1.00 24.31 H new ATOM 0 HE1 TRP A 5 3.938 -0.216 -1.980 1.00 33.10 H new ATOM 0 HE3 TRP A 5 5.663 -1.456 -6.922 1.00 33.42 H new ATOM 0 HZ2 TRP A 5 5.302 1.893 -3.246 1.00 3.04 H new ATOM 0 HZ3 TRP A 5 6.626 0.796 -7.162 1.00 51.25 H new ATOM 0 HH2 TRP A 5 6.450 2.447 -5.345 1.00 50.21 H new ATOM 97 N ARG A 6 2.083 -5.177 -7.187 1.00 60.43 N ATOM 98 CA ARG A 6 1.700 -6.465 -7.754 1.00 25.24 C ATOM 99 C ARG A 6 1.378 -6.332 -9.239 1.00 43.32 C ATOM 100 O ARG A 6 1.395 -7.315 -9.979 1.00 13.35 O ATOM 101 CB ARG A 6 0.492 -7.036 -7.008 1.00 44.52 C ATOM 102 CG ARG A 6 0.561 -8.539 -6.797 1.00 25.12 C ATOM 103 CD ARG A 6 -0.738 -9.081 -6.224 1.00 34.44 C ATOM 104 NE ARG A 6 -1.075 -8.459 -4.946 1.00 23.44 N ATOM 105 CZ ARG A 6 -1.839 -7.379 -4.833 1.00 10.11 C ATOM 106 NH1 ARG A 6 -2.344 -6.804 -5.916 1.00 0.14 N ATOM 107 NH2 ARG A 6 -2.100 -6.872 -3.635 1.00 11.42 N ATOM 0 H ARG A 6 1.320 -4.670 -6.739 1.00 60.43 H new ATOM 0 HA ARG A 6 2.543 -7.147 -7.643 1.00 25.24 H new ATOM 0 HB2 ARG A 6 0.409 -6.545 -6.038 1.00 44.52 H new ATOM 0 HB3 ARG A 6 -0.414 -6.797 -7.565 1.00 44.52 H new ATOM 0 HG2 ARG A 6 0.775 -9.031 -7.746 1.00 25.12 H new ATOM 0 HG3 ARG A 6 1.384 -8.775 -6.123 1.00 25.12 H new ATOM 0 HD2 ARG A 6 -1.547 -8.910 -6.935 1.00 34.44 H new ATOM 0 HD3 ARG A 6 -0.653 -10.160 -6.091 1.00 34.44 H new ATOM 0 HE ARG A 6 -0.703 -8.877 -4.093 1.00 23.44 H new ATOM 0 HH11 ARG A 6 -2.146 -7.191 -6.839 1.00 0.14 H new ATOM 0 HH12 ARG A 6 -2.931 -5.974 -5.826 1.00 0.14 H new ATOM 0 HH21 ARG A 6 -1.714 -7.312 -2.800 1.00 11.42 H new ATOM 0 HH22 ARG A 6 -2.687 -6.042 -3.549 1.00 11.42 H new ATOM 121 N ASN A 7 1.085 -5.108 -9.668 1.00 63.42 N ATOM 122 CA ASN A 7 0.758 -4.846 -11.065 1.00 62.21 C ATOM 123 C ASN A 7 1.999 -4.420 -11.844 1.00 22.53 C ATOM 124 O ASN A 7 2.041 -4.522 -13.071 1.00 22.34 O ATOM 125 CB ASN A 7 -0.317 -3.762 -11.164 1.00 43.10 C ATOM 126 CG ASN A 7 -1.720 -4.336 -11.151 1.00 32.14 C ATOM 127 OD1 ASN A 7 -2.091 -5.118 -12.026 1.00 32.32 O ATOM 128 ND2 ASN A 7 -2.508 -3.949 -10.154 1.00 52.35 N ATOM 0 H ASN A 7 1.067 -4.283 -9.069 1.00 63.42 H new ATOM 0 HA ASN A 7 0.376 -5.769 -11.502 1.00 62.21 H new ATOM 0 HB2 ASN A 7 -0.205 -3.066 -10.333 1.00 43.10 H new ATOM 0 HB3 ASN A 7 -0.170 -3.191 -12.081 1.00 43.10 H new ATOM 0 HD21 ASN A 7 -3.463 -4.302 -10.092 1.00 52.35 H new ATOM 0 HD22 ASN A 7 -2.158 -3.299 -9.450 1.00 52.35 H new ATOM 135 N LEU A 8 3.008 -3.944 -11.123 1.00 42.21 N ATOM 136 CA LEU A 8 4.252 -3.503 -11.746 1.00 13.25 C ATOM 137 C LEU A 8 5.117 -4.696 -12.139 1.00 32.01 C ATOM 138 O LEU A 8 5.718 -4.712 -13.214 1.00 10.13 O ATOM 139 CB LEU A 8 5.026 -2.589 -10.794 1.00 34.24 C ATOM 140 CG LEU A 8 4.975 -1.094 -11.109 1.00 13.21 C ATOM 141 CD1 LEU A 8 3.536 -0.633 -11.280 1.00 74.02 C ATOM 142 CD2 LEU A 8 5.666 -0.294 -10.014 1.00 71.03 C ATOM 0 H LEU A 8 2.990 -3.853 -10.107 1.00 42.21 H new ATOM 0 HA LEU A 8 4.000 -2.947 -12.649 1.00 13.25 H new ATOM 0 HB2 LEU A 8 4.643 -2.741 -9.785 1.00 34.24 H new ATOM 0 HB3 LEU A 8 6.070 -2.903 -10.789 1.00 34.24 H new ATOM 0 HG LEU A 8 5.504 -0.922 -12.046 1.00 13.21 H new ATOM 0 HD11 LEU A 8 3.520 0.434 -11.504 1.00 74.02 H new ATOM 0 HD12 LEU A 8 3.073 -1.183 -12.099 1.00 74.02 H new ATOM 0 HD13 LEU A 8 2.983 -0.819 -10.360 1.00 74.02 H new ATOM 0 HD21 LEU A 8 5.620 0.768 -10.255 1.00 71.03 H new ATOM 0 HD22 LEU A 8 5.165 -0.472 -9.062 1.00 71.03 H new ATOM 0 HD23 LEU A 8 6.708 -0.604 -9.939 1.00 71.03 H new ATOM 154 N CYS A 9 5.173 -5.693 -11.263 1.00 62.33 N ATOM 155 CA CYS A 9 5.964 -6.892 -11.520 1.00 13.03 C ATOM 156 C CYS A 9 5.467 -7.614 -12.768 1.00 1.00 C ATOM 157 O CYS A 9 6.182 -8.427 -13.353 1.00 53.42 O ATOM 158 CB CYS A 9 5.907 -7.833 -10.315 1.00 41.32 C ATOM 159 SG CYS A 9 6.731 -7.192 -8.839 1.00 14.34 S ATOM 0 H CYS A 9 4.681 -5.695 -10.370 1.00 62.33 H new ATOM 0 HA CYS A 9 6.997 -6.587 -11.686 1.00 13.03 H new ATOM 0 HB2 CYS A 9 4.863 -8.037 -10.076 1.00 41.32 H new ATOM 0 HB3 CYS A 9 6.363 -8.784 -10.589 1.00 41.32 H new ATOM 0 HG CYS A 9 5.919 -6.406 -8.196 1.00 14.34 H new ATOM 165 N GLY A 10 4.236 -7.312 -13.170 1.00 31.44 N ATOM 166 CA GLY A 10 3.664 -7.943 -14.345 1.00 52.30 C ATOM 167 C GLY A 10 4.181 -7.340 -15.636 1.00 2.11 C ATOM 168 O GLY A 10 3.803 -7.770 -16.726 1.00 11.42 O ATOM 0 H GLY A 10 3.625 -6.642 -12.703 1.00 31.44 H new ATOM 0 HA2 GLY A 10 3.892 -9.009 -14.329 1.00 52.30 H new ATOM 0 HA3 GLY A 10 2.579 -7.848 -14.312 1.00 52.30 H new ATOM 172 N VAL A 11 5.048 -6.340 -15.514 1.00 43.45 N ATOM 173 CA VAL A 11 5.618 -5.676 -16.681 1.00 21.10 C ATOM 174 C VAL A 11 7.140 -5.768 -16.677 1.00 32.31 C ATOM 175 O VAL A 11 7.771 -5.849 -17.731 1.00 54.21 O ATOM 176 CB VAL A 11 5.205 -4.193 -16.741 1.00 31.50 C ATOM 177 CG1 VAL A 11 5.862 -3.503 -17.927 1.00 35.41 C ATOM 178 CG2 VAL A 11 3.691 -4.065 -16.811 1.00 33.35 C ATOM 0 H VAL A 11 5.371 -5.972 -14.619 1.00 43.45 H new ATOM 0 HA VAL A 11 5.228 -6.190 -17.559 1.00 21.10 H new ATOM 0 HB VAL A 11 5.547 -3.701 -15.830 1.00 31.50 H new ATOM 0 HG11 VAL A 11 5.558 -2.456 -17.953 1.00 35.41 H new ATOM 0 HG12 VAL A 11 6.946 -3.564 -17.829 1.00 35.41 H new ATOM 0 HG13 VAL A 11 5.553 -3.993 -18.850 1.00 35.41 H new ATOM 0 HG21 VAL A 11 3.417 -3.011 -16.853 1.00 33.35 H new ATOM 0 HG22 VAL A 11 3.324 -4.571 -17.704 1.00 33.35 H new ATOM 0 HG23 VAL A 11 3.246 -4.521 -15.927 1.00 33.35 H new ATOM 188 N VAL A 12 7.725 -5.757 -15.483 1.00 51.43 N ATOM 189 CA VAL A 12 9.173 -5.841 -15.341 1.00 45.31 C ATOM 190 C VAL A 12 9.689 -7.211 -15.766 1.00 52.03 C ATOM 191 O VAL A 12 10.816 -7.342 -16.245 1.00 75.10 O ATOM 192 CB VAL A 12 9.612 -5.567 -13.890 1.00 73.11 C ATOM 193 CG1 VAL A 12 9.208 -6.720 -12.984 1.00 21.12 C ATOM 194 CG2 VAL A 12 11.112 -5.326 -13.824 1.00 22.03 C ATOM 0 H VAL A 12 7.218 -5.691 -14.601 1.00 51.43 H new ATOM 0 HA VAL A 12 9.599 -5.078 -15.992 1.00 45.31 H new ATOM 0 HB VAL A 12 9.107 -4.667 -13.539 1.00 73.11 H new ATOM 0 HG11 VAL A 12 9.526 -6.509 -11.963 1.00 21.12 H new ATOM 0 HG12 VAL A 12 8.125 -6.840 -13.009 1.00 21.12 H new ATOM 0 HG13 VAL A 12 9.683 -7.638 -13.330 1.00 21.12 H new ATOM 0 HG21 VAL A 12 11.405 -5.134 -12.792 1.00 22.03 H new ATOM 0 HG22 VAL A 12 11.639 -6.206 -14.193 1.00 22.03 H new ATOM 0 HG23 VAL A 12 11.370 -4.465 -14.440 1.00 22.03 H new ATOM 204 N LYS A 13 8.856 -8.231 -15.589 1.00 22.21 N ATOM 205 CA LYS A 13 9.225 -9.593 -15.955 1.00 64.35 C ATOM 206 C LYS A 13 8.214 -10.188 -16.930 1.00 52.53 C ATOM 207 O LYS A 13 7.718 -11.295 -16.727 1.00 25.05 O ATOM 208 CB LYS A 13 9.322 -10.471 -14.706 1.00 31.33 C ATOM 209 CG LYS A 13 10.571 -10.218 -13.879 1.00 51.14 C ATOM 210 CD LYS A 13 11.787 -10.898 -14.485 1.00 4.15 C ATOM 211 CE LYS A 13 12.976 -10.862 -13.536 1.00 35.24 C ATOM 212 NZ LYS A 13 12.900 -11.941 -12.511 1.00 41.44 N ATOM 0 H LYS A 13 7.920 -8.140 -15.194 1.00 22.21 H new ATOM 0 HA LYS A 13 10.199 -9.559 -16.444 1.00 64.35 H new ATOM 0 HB2 LYS A 13 8.444 -10.301 -14.083 1.00 31.33 H new ATOM 0 HB3 LYS A 13 9.301 -11.519 -15.006 1.00 31.33 H new ATOM 0 HG2 LYS A 13 10.750 -9.145 -13.808 1.00 51.14 H new ATOM 0 HG3 LYS A 13 10.417 -10.583 -12.864 1.00 51.14 H new ATOM 0 HD2 LYS A 13 11.544 -11.933 -14.727 1.00 4.15 H new ATOM 0 HD3 LYS A 13 12.052 -10.406 -15.421 1.00 4.15 H new ATOM 0 HE2 LYS A 13 13.899 -10.967 -14.106 1.00 35.24 H new ATOM 0 HE3 LYS A 13 13.016 -9.892 -13.040 1.00 35.24 H new ATOM 0 HZ1 LYS A 13 13.728 -11.883 -11.884 1.00 41.44 H new ATOM 0 HZ2 LYS A 13 12.032 -11.826 -11.950 1.00 41.44 H new ATOM 0 HZ3 LYS A 13 12.888 -12.868 -12.983 1.00 41.44 H new ATOM 226 N ASN A 14 7.913 -9.444 -17.990 1.00 60.22 N ATOM 227 CA ASN A 14 6.961 -9.899 -18.997 1.00 51.21 C ATOM 228 C ASN A 14 7.523 -9.707 -20.403 1.00 14.13 C ATOM 229 O ASN A 14 7.044 -8.883 -21.182 1.00 72.24 O ATOM 230 CB ASN A 14 5.638 -9.142 -18.857 1.00 23.42 C ATOM 231 CG ASN A 14 4.460 -9.935 -19.387 1.00 73.44 C ATOM 232 OD1 ASN A 14 4.170 -9.776 -20.674 1.00 42.53 O flip ATOM 233 ND2 ASN A 14 3.817 -10.683 -18.649 1.00 25.13 N flip ATOM 0 H ASN A 14 8.314 -8.524 -18.174 1.00 60.22 H new ATOM 0 HA ASN A 14 6.782 -10.962 -18.838 1.00 51.21 H new ATOM 0 HB2 ASN A 14 5.469 -8.903 -17.807 1.00 23.42 H new ATOM 0 HB3 ASN A 14 5.706 -8.195 -19.393 1.00 23.42 H new ATOM 0 HD21 ASN A 14 4.075 -10.775 -17.666 1.00 25.13 H new ATOM 0 HD22 ASN A 14 3.027 -11.210 -19.021 1.00 25.13 H new ATOM 240 N PRO A 15 8.563 -10.486 -20.736 1.00 12.45 N ATOM 241 CA PRO A 15 9.212 -10.421 -22.048 1.00 73.03 C ATOM 242 C PRO A 15 8.323 -10.964 -23.162 1.00 32.53 C ATOM 243 O PRO A 15 8.644 -10.839 -24.344 1.00 34.32 O ATOM 244 CB PRO A 15 10.451 -11.303 -21.875 1.00 40.22 C ATOM 245 CG PRO A 15 10.092 -12.250 -20.783 1.00 61.31 C ATOM 246 CD PRO A 15 9.185 -11.489 -19.856 1.00 21.40 C ATOM 0 HA PRO A 15 9.439 -9.396 -22.340 1.00 73.03 H new ATOM 0 HB2 PRO A 15 10.691 -11.834 -22.796 1.00 40.22 H new ATOM 0 HB3 PRO A 15 11.326 -10.709 -21.612 1.00 40.22 H new ATOM 0 HG2 PRO A 15 9.591 -13.133 -21.181 1.00 61.31 H new ATOM 0 HG3 PRO A 15 10.983 -12.597 -20.259 1.00 61.31 H new ATOM 0 HD2 PRO A 15 8.440 -12.140 -19.399 1.00 21.40 H new ATOM 0 HD3 PRO A 15 9.741 -11.021 -19.044 1.00 21.40 H new ATOM 254 N LYS A 16 7.203 -11.568 -22.777 1.00 64.32 N ATOM 255 CA LYS A 16 6.266 -12.130 -23.743 1.00 12.25 C ATOM 256 C LYS A 16 5.447 -11.029 -24.409 1.00 74.21 C ATOM 257 O LYS A 16 4.999 -11.178 -25.546 1.00 52.02 O ATOM 258 CB LYS A 16 5.333 -13.130 -23.056 1.00 51.11 C ATOM 259 CG LYS A 16 4.491 -12.517 -21.951 1.00 10.43 C ATOM 260 CD LYS A 16 3.672 -13.570 -21.224 1.00 1.13 C ATOM 261 CE LYS A 16 2.592 -14.154 -22.121 1.00 53.52 C ATOM 262 NZ LYS A 16 1.226 -13.777 -21.662 1.00 30.31 N ATOM 0 H LYS A 16 6.922 -11.681 -21.803 1.00 64.32 H new ATOM 0 HA LYS A 16 6.840 -12.647 -24.512 1.00 12.25 H new ATOM 0 HB2 LYS A 16 4.672 -13.570 -23.803 1.00 51.11 H new ATOM 0 HB3 LYS A 16 5.928 -13.942 -22.639 1.00 51.11 H new ATOM 0 HG2 LYS A 16 5.139 -12.004 -21.240 1.00 10.43 H new ATOM 0 HG3 LYS A 16 3.825 -11.765 -22.374 1.00 10.43 H new ATOM 0 HD2 LYS A 16 4.329 -14.368 -20.877 1.00 1.13 H new ATOM 0 HD3 LYS A 16 3.212 -13.128 -20.340 1.00 1.13 H new ATOM 0 HE2 LYS A 16 2.741 -13.805 -23.143 1.00 53.52 H new ATOM 0 HE3 LYS A 16 2.682 -15.240 -22.138 1.00 53.52 H new ATOM 0 HZ1 LYS A 16 0.518 -14.194 -22.299 1.00 30.31 H new ATOM 0 HZ2 LYS A 16 1.074 -14.132 -20.696 1.00 30.31 H new ATOM 0 HZ3 LYS A 16 1.131 -12.741 -21.670 1.00 30.31 H new ATOM 276 N ARG A 17 5.256 -9.925 -23.695 1.00 11.22 N ATOM 277 CA ARG A 17 4.491 -8.799 -24.218 1.00 31.32 C ATOM 278 C ARG A 17 5.378 -7.568 -24.382 1.00 33.52 C ATOM 279 O ARG A 17 5.113 -6.708 -25.222 1.00 23.22 O ATOM 280 CB ARG A 17 3.319 -8.476 -23.289 1.00 73.53 C ATOM 281 CG ARG A 17 2.124 -7.868 -24.005 1.00 43.44 C ATOM 282 CD ARG A 17 1.469 -6.779 -23.169 1.00 71.44 C ATOM 283 NE ARG A 17 0.399 -7.306 -22.327 1.00 21.35 N ATOM 284 CZ ARG A 17 -0.558 -6.553 -21.797 1.00 52.43 C ATOM 285 NH1 ARG A 17 -0.579 -5.246 -22.023 1.00 72.32 N ATOM 286 NH2 ARG A 17 -1.498 -7.106 -21.041 1.00 4.43 N ATOM 0 H ARG A 17 5.620 -9.786 -22.753 1.00 11.22 H new ATOM 0 HA ARG A 17 4.103 -9.079 -25.197 1.00 31.32 H new ATOM 0 HB2 ARG A 17 3.004 -9.389 -22.785 1.00 73.53 H new ATOM 0 HB3 ARG A 17 3.658 -7.786 -22.516 1.00 73.53 H new ATOM 0 HG2 ARG A 17 2.444 -7.452 -24.960 1.00 43.44 H new ATOM 0 HG3 ARG A 17 1.395 -8.648 -24.225 1.00 43.44 H new ATOM 0 HD2 ARG A 17 2.222 -6.301 -22.542 1.00 71.44 H new ATOM 0 HD3 ARG A 17 1.067 -6.009 -23.827 1.00 71.44 H new ATOM 0 HE ARG A 17 0.386 -8.308 -22.135 1.00 21.35 H new ATOM 0 HH11 ARG A 17 0.141 -4.817 -22.605 1.00 72.32 H new ATOM 0 HH12 ARG A 17 -1.315 -4.670 -21.615 1.00 72.32 H new ATOM 0 HH21 ARG A 17 -1.486 -8.111 -20.866 1.00 4.43 H new ATOM 0 HH22 ARG A 17 -2.232 -6.526 -20.635 1.00 4.43 H new ATOM 300 N ARG A 18 6.430 -7.492 -23.574 1.00 12.35 N ATOM 301 CA ARG A 18 7.354 -6.366 -23.628 1.00 4.31 C ATOM 302 C ARG A 18 8.782 -6.846 -23.875 1.00 54.42 C ATOM 303 O ARG A 18 9.021 -8.036 -24.081 1.00 13.22 O ATOM 304 CB ARG A 18 7.293 -5.565 -22.326 1.00 51.41 C ATOM 305 CG ARG A 18 6.727 -4.164 -22.499 1.00 22.42 C ATOM 306 CD ARG A 18 5.909 -3.741 -21.289 1.00 3.31 C ATOM 307 NE ARG A 18 6.337 -2.446 -20.765 1.00 62.40 N ATOM 308 CZ ARG A 18 5.967 -1.283 -21.289 1.00 23.04 C ATOM 309 NH1 ARG A 18 5.166 -1.252 -22.345 1.00 22.43 N ATOM 310 NH2 ARG A 18 6.398 -0.147 -20.755 1.00 44.04 N ATOM 0 H ARG A 18 6.664 -8.197 -22.874 1.00 12.35 H new ATOM 0 HA ARG A 18 7.056 -5.723 -24.456 1.00 4.31 H new ATOM 0 HB2 ARG A 18 6.683 -6.108 -21.604 1.00 51.41 H new ATOM 0 HB3 ARG A 18 8.296 -5.493 -21.906 1.00 51.41 H new ATOM 0 HG2 ARG A 18 7.542 -3.457 -22.653 1.00 22.42 H new ATOM 0 HG3 ARG A 18 6.103 -4.130 -23.392 1.00 22.42 H new ATOM 0 HD2 ARG A 18 4.855 -3.691 -21.563 1.00 3.31 H new ATOM 0 HD3 ARG A 18 6.000 -4.496 -20.508 1.00 3.31 H new ATOM 0 HE ARG A 18 6.954 -2.434 -19.953 1.00 62.40 H new ATOM 0 HH11 ARG A 18 4.832 -2.123 -22.757 1.00 22.43 H new ATOM 0 HH12 ARG A 18 4.884 -0.357 -22.745 1.00 22.43 H new ATOM 0 HH21 ARG A 18 7.014 -0.167 -19.942 1.00 44.04 H new ATOM 0 HH22 ARG A 18 6.114 0.746 -21.158 1.00 44.04 H new ATOM 324 N PHE A 19 9.726 -5.911 -23.855 1.00 24.35 N ATOM 325 CA PHE A 19 11.130 -6.238 -24.078 1.00 72.41 C ATOM 326 C PHE A 19 11.828 -6.567 -22.762 1.00 30.43 C ATOM 327 O PHE A 19 11.190 -6.650 -21.712 1.00 71.22 O ATOM 328 CB PHE A 19 11.843 -5.074 -24.769 1.00 72.33 C ATOM 329 CG PHE A 19 11.208 -4.669 -26.069 1.00 13.04 C ATOM 330 CD1 PHE A 19 11.169 -5.547 -27.140 1.00 1.12 C ATOM 331 CD2 PHE A 19 10.650 -3.410 -26.219 1.00 14.41 C ATOM 332 CE1 PHE A 19 10.585 -5.177 -28.337 1.00 21.12 C ATOM 333 CE2 PHE A 19 10.064 -3.035 -27.413 1.00 51.43 C ATOM 334 CZ PHE A 19 10.033 -3.919 -28.474 1.00 14.22 C ATOM 0 H PHE A 19 9.545 -4.921 -23.687 1.00 24.35 H new ATOM 0 HA PHE A 19 11.174 -7.116 -24.722 1.00 72.41 H new ATOM 0 HB2 PHE A 19 11.856 -4.216 -24.097 1.00 72.33 H new ATOM 0 HB3 PHE A 19 12.881 -5.351 -24.952 1.00 72.33 H new ATOM 0 HD1 PHE A 19 11.600 -6.532 -27.038 1.00 1.12 H new ATOM 0 HD2 PHE A 19 10.673 -2.714 -25.394 1.00 14.41 H new ATOM 0 HE1 PHE A 19 10.561 -5.871 -29.164 1.00 21.12 H new ATOM 0 HE2 PHE A 19 9.630 -2.051 -27.517 1.00 51.43 H new ATOM 0 HZ PHE A 19 9.578 -3.627 -29.409 1.00 14.22 H new ATOM 344 N ARG A 20 13.142 -6.755 -22.827 1.00 0.24 N ATOM 345 CA ARG A 20 13.927 -7.077 -21.641 1.00 43.31 C ATOM 346 C ARG A 20 14.872 -5.932 -21.287 1.00 53.21 C ATOM 347 O ARG A 20 15.833 -5.661 -22.007 1.00 25.24 O ATOM 348 CB ARG A 20 14.728 -8.361 -21.867 1.00 14.24 C ATOM 349 CG ARG A 20 15.424 -8.415 -23.216 1.00 63.23 C ATOM 350 CD ARG A 20 14.561 -9.105 -24.261 1.00 64.03 C ATOM 351 NE ARG A 20 14.978 -8.773 -25.621 1.00 40.11 N ATOM 352 CZ ARG A 20 16.029 -9.320 -26.222 1.00 32.00 C ATOM 353 NH1 ARG A 20 16.765 -10.221 -25.587 1.00 22.23 N ATOM 354 NH2 ARG A 20 16.345 -8.966 -27.461 1.00 74.33 N ATOM 0 H ARG A 20 13.685 -6.690 -23.688 1.00 0.24 H new ATOM 0 HA ARG A 20 13.238 -7.227 -20.810 1.00 43.31 H new ATOM 0 HB2 ARG A 20 15.474 -8.457 -21.079 1.00 14.24 H new ATOM 0 HB3 ARG A 20 14.059 -9.217 -21.778 1.00 14.24 H new ATOM 0 HG2 ARG A 20 15.658 -7.403 -23.547 1.00 63.23 H new ATOM 0 HG3 ARG A 20 16.371 -8.945 -23.117 1.00 63.23 H new ATOM 0 HD2 ARG A 20 14.613 -10.184 -24.119 1.00 64.03 H new ATOM 0 HD3 ARG A 20 13.520 -8.815 -24.120 1.00 64.03 H new ATOM 0 HE ARG A 20 14.432 -8.083 -26.138 1.00 40.11 H new ATOM 0 HH11 ARG A 20 16.525 -10.496 -24.635 1.00 22.23 H new ATOM 0 HH12 ARG A 20 17.571 -10.639 -26.051 1.00 22.23 H new ATOM 0 HH21 ARG A 20 15.781 -8.273 -27.953 1.00 74.33 H new ATOM 0 HH22 ARG A 20 17.152 -9.387 -27.921 1.00 74.33 H new ATOM 368 N PHE A 21 14.590 -5.262 -20.174 1.00 62.03 N ATOM 369 CA PHE A 21 15.413 -4.145 -19.725 1.00 64.13 C ATOM 370 C PHE A 21 16.039 -4.442 -18.366 1.00 35.35 C ATOM 371 O PHE A 21 15.477 -4.104 -17.323 1.00 33.40 O ATOM 372 CB PHE A 21 14.576 -2.867 -19.646 1.00 3.20 C ATOM 373 CG PHE A 21 13.171 -3.099 -19.170 1.00 73.25 C ATOM 374 CD1 PHE A 21 12.166 -3.423 -20.068 1.00 41.41 C ATOM 375 CD2 PHE A 21 12.854 -2.994 -17.826 1.00 11.53 C ATOM 376 CE1 PHE A 21 10.872 -3.637 -19.634 1.00 34.51 C ATOM 377 CE2 PHE A 21 11.561 -3.208 -17.386 1.00 4.44 C ATOM 378 CZ PHE A 21 10.569 -3.529 -18.291 1.00 13.12 C ATOM 0 H PHE A 21 13.798 -5.473 -19.567 1.00 62.03 H new ATOM 0 HA PHE A 21 16.214 -4.002 -20.450 1.00 64.13 H new ATOM 0 HB2 PHE A 21 15.067 -2.162 -18.975 1.00 3.20 H new ATOM 0 HB3 PHE A 21 14.545 -2.401 -20.631 1.00 3.20 H new ATOM 0 HD1 PHE A 21 12.397 -3.509 -21.119 1.00 41.41 H new ATOM 0 HD2 PHE A 21 13.626 -2.742 -17.114 1.00 11.53 H new ATOM 0 HE1 PHE A 21 10.098 -3.888 -20.344 1.00 34.51 H new ATOM 0 HE2 PHE A 21 11.327 -3.124 -16.335 1.00 4.44 H new ATOM 0 HZ PHE A 21 9.558 -3.695 -17.949 1.00 13.12 H new ATOM 388 N THR A 22 17.206 -5.078 -18.384 1.00 20.22 N ATOM 389 CA THR A 22 17.908 -5.423 -17.154 1.00 33.21 C ATOM 390 C THR A 22 18.707 -4.238 -16.626 1.00 45.31 C ATOM 391 O THR A 22 19.347 -4.325 -15.578 1.00 72.32 O ATOM 392 CB THR A 22 18.859 -6.616 -17.366 1.00 32.15 C ATOM 393 OG1 THR A 22 19.959 -6.225 -18.194 1.00 41.50 O ATOM 394 CG2 THR A 22 18.126 -7.785 -18.006 1.00 62.41 C ATOM 0 H THR A 22 17.685 -5.365 -19.237 1.00 20.22 H new ATOM 0 HA THR A 22 17.148 -5.699 -16.423 1.00 33.21 H new ATOM 0 HB THR A 22 19.233 -6.932 -16.392 1.00 32.15 H new ATOM 0 HG1 THR A 22 20.560 -6.989 -18.322 1.00 41.50 H new ATOM 0 HG21 THR A 22 18.818 -8.616 -18.146 1.00 62.41 H new ATOM 0 HG22 THR A 22 17.307 -8.100 -17.359 1.00 62.41 H new ATOM 0 HG23 THR A 22 17.727 -7.479 -18.973 1.00 62.41 H new ATOM 402 N ALA A 23 18.667 -3.129 -17.358 1.00 73.22 N ATOM 403 CA ALA A 23 19.386 -1.925 -16.962 1.00 13.03 C ATOM 404 C ALA A 23 20.891 -2.167 -16.940 1.00 2.45 C ATOM 405 O ALA A 23 21.600 -1.647 -16.079 1.00 41.41 O ATOM 406 CB ALA A 23 18.906 -1.448 -15.599 1.00 34.32 C ATOM 0 H ALA A 23 18.144 -3.040 -18.229 1.00 73.22 H new ATOM 0 HA ALA A 23 19.180 -1.149 -17.699 1.00 13.03 H new ATOM 0 HB1 ALA A 23 19.452 -0.548 -15.316 1.00 34.32 H new ATOM 0 HB2 ALA A 23 17.840 -1.226 -15.646 1.00 34.32 H new ATOM 0 HB3 ALA A 23 19.082 -2.228 -14.858 1.00 34.32 H new ATOM 412 N ASN A 24 21.373 -2.960 -17.891 1.00 55.12 N ATOM 413 CA ASN A 24 22.795 -3.271 -17.980 1.00 35.54 C ATOM 414 C ASN A 24 23.406 -2.667 -19.240 1.00 24.41 C ATOM 415 O ASN A 24 24.508 -2.117 -19.206 1.00 60.34 O ATOM 416 CB ASN A 24 23.007 -4.787 -17.972 1.00 3.45 C ATOM 417 CG ASN A 24 24.423 -5.169 -17.586 1.00 63.45 C ATOM 418 OD1 ASN A 24 24.959 -4.687 -16.588 1.00 70.24 O ATOM 419 ND2 ASN A 24 25.037 -6.041 -18.379 1.00 13.20 N ATOM 0 H ASN A 24 20.800 -3.399 -18.611 1.00 55.12 H new ATOM 0 HA ASN A 24 23.292 -2.836 -17.113 1.00 35.54 H new ATOM 0 HB2 ASN A 24 22.306 -5.246 -17.274 1.00 3.45 H new ATOM 0 HB3 ASN A 24 22.782 -5.188 -18.960 1.00 3.45 H new ATOM 0 HD21 ASN A 24 25.991 -6.336 -18.171 1.00 13.20 H new ATOM 0 HD22 ASN A 24 24.554 -6.415 -19.196 1.00 13.20 H new ATOM 426 N LEU A 25 22.685 -2.773 -20.350 1.00 72.13 N ATOM 427 CA LEU A 25 23.156 -2.237 -21.623 1.00 14.23 C ATOM 428 C LEU A 25 22.110 -1.319 -22.247 1.00 74.01 C ATOM 429 O LEU A 25 20.987 -1.740 -22.525 1.00 54.20 O ATOM 430 CB LEU A 25 23.491 -3.377 -22.586 1.00 40.52 C ATOM 431 CG LEU A 25 24.436 -3.027 -23.736 1.00 52.25 C ATOM 432 CD1 LEU A 25 25.037 -4.289 -24.336 1.00 2.42 C ATOM 433 CD2 LEU A 25 23.704 -2.224 -24.802 1.00 61.34 C ATOM 0 H LEU A 25 21.772 -3.225 -20.395 1.00 72.13 H new ATOM 0 HA LEU A 25 24.057 -1.654 -21.433 1.00 14.23 H new ATOM 0 HB2 LEU A 25 23.934 -4.192 -22.013 1.00 40.52 H new ATOM 0 HB3 LEU A 25 22.560 -3.754 -23.009 1.00 40.52 H new ATOM 0 HG LEU A 25 25.247 -2.415 -23.341 1.00 52.25 H new ATOM 0 HD11 LEU A 25 25.707 -4.020 -25.153 1.00 2.42 H new ATOM 0 HD12 LEU A 25 25.596 -4.825 -23.570 1.00 2.42 H new ATOM 0 HD13 LEU A 25 24.239 -4.927 -24.716 1.00 2.42 H new ATOM 0 HD21 LEU A 25 24.392 -1.984 -25.613 1.00 61.34 H new ATOM 0 HD22 LEU A 25 22.873 -2.811 -25.193 1.00 61.34 H new ATOM 0 HD23 LEU A 25 23.322 -1.301 -24.365 1.00 61.34 H new ATOM 445 N SER A 26 22.487 -0.064 -22.467 1.00 52.41 N ATOM 446 CA SER A 26 21.581 0.915 -23.058 1.00 31.54 C ATOM 447 C SER A 26 22.124 1.423 -24.390 1.00 12.34 C ATOM 448 O SER A 26 23.335 1.523 -24.580 1.00 12.44 O ATOM 449 CB SER A 26 21.368 2.088 -22.099 1.00 60.11 C ATOM 450 OG SER A 26 20.943 3.246 -22.797 1.00 20.32 O ATOM 0 H SER A 26 23.414 0.300 -22.245 1.00 52.41 H new ATOM 0 HA SER A 26 20.624 0.425 -23.239 1.00 31.54 H new ATOM 0 HB2 SER A 26 20.625 1.818 -21.349 1.00 60.11 H new ATOM 0 HB3 SER A 26 22.295 2.300 -21.567 1.00 60.11 H new ATOM 0 HG SER A 26 20.812 3.981 -22.162 1.00 20.32 H new TER 456 SER A 26