USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 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+ -176:sc= -0.373 (180deg=-0.409) USER MOD Single : A 4 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00579) USER MOD Single : A 7 ASN : amide:sc= 0.394 X(o=0.39,f=-0.028) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.0724 (180deg=-0.419) USER MOD Single : A 14 ASN : amide:sc= -2.86 K(o=-2.9,f=0.016) USER MOD Single : A 16 LYS NZ :NH3+ -123:sc= -0.111 (180deg=-1.43!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 51:sc= -0.609 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.721 0.398 -1.850 1.00 41.52 N ATOM 2 CA VAL A 1 -1.267 0.324 -1.925 1.00 3.12 C ATOM 3 C VAL A 1 -0.812 -1.035 -2.445 1.00 41.11 C ATOM 4 O VAL A 1 0.261 -1.158 -3.037 1.00 22.11 O ATOM 5 CB VAL A 1 -0.621 0.578 -0.550 1.00 25.31 C ATOM 6 CG1 VAL A 1 -0.957 -0.549 0.414 1.00 30.44 C ATOM 7 CG2 VAL A 1 0.886 0.738 -0.691 1.00 73.21 C ATOM 0 H1 VAL A 1 -3.005 1.355 -1.558 1.00 41.52 H new ATOM 0 H2 VAL A 1 -3.128 0.185 -2.783 1.00 41.52 H new ATOM 0 H3 VAL A 1 -3.068 -0.293 -1.155 1.00 41.52 H new ATOM 0 HA VAL A 1 -0.946 1.101 -2.618 1.00 3.12 H new ATOM 0 HB VAL A 1 -1.026 1.505 -0.143 1.00 25.31 H new ATOM 0 HG11 VAL A 1 -0.492 -0.352 1.380 1.00 30.44 H new ATOM 0 HG12 VAL A 1 -2.038 -0.612 0.538 1.00 30.44 H new ATOM 0 HG13 VAL A 1 -0.582 -1.492 0.016 1.00 30.44 H new ATOM 0 HG21 VAL A 1 1.326 0.917 0.290 1.00 73.21 H new ATOM 0 HG22 VAL A 1 1.310 -0.170 -1.119 1.00 73.21 H new ATOM 0 HG23 VAL A 1 1.103 1.582 -1.345 1.00 73.21 H new ATOM 17 N LEU A 2 -1.635 -2.053 -2.221 1.00 70.33 N ATOM 18 CA LEU A 2 -1.318 -3.405 -2.668 1.00 73.41 C ATOM 19 C LEU A 2 -1.400 -3.510 -4.188 1.00 4.14 C ATOM 20 O LEU A 2 -0.522 -4.089 -4.827 1.00 32.11 O ATOM 21 CB LEU A 2 -2.272 -4.413 -2.024 1.00 74.05 C ATOM 22 CG LEU A 2 -1.749 -5.844 -1.893 1.00 40.23 C ATOM 23 CD1 LEU A 2 -1.513 -6.454 -3.266 1.00 43.33 C ATOM 24 CD2 LEU A 2 -0.470 -5.871 -1.069 1.00 13.44 C ATOM 0 H LEU A 2 -2.527 -1.968 -1.733 1.00 70.33 H new ATOM 0 HA LEU A 2 -0.297 -3.632 -2.361 1.00 73.41 H new ATOM 0 HB2 LEU A 2 -2.534 -4.051 -1.030 1.00 74.05 H new ATOM 0 HB3 LEU A 2 -3.192 -4.436 -2.608 1.00 74.05 H new ATOM 0 HG LEU A 2 -2.502 -6.440 -1.378 1.00 40.23 H new ATOM 0 HD11 LEU A 2 -1.141 -7.472 -3.153 1.00 43.33 H new ATOM 0 HD12 LEU A 2 -2.450 -6.470 -3.823 1.00 43.33 H new ATOM 0 HD13 LEU A 2 -0.779 -5.858 -3.808 1.00 43.33 H new ATOM 0 HD21 LEU A 2 -0.112 -6.897 -0.986 1.00 13.44 H new ATOM 0 HD22 LEU A 2 0.290 -5.260 -1.556 1.00 13.44 H new ATOM 0 HD23 LEU A 2 -0.670 -5.475 -0.073 1.00 13.44 H new ATOM 36 N GLU A 3 -2.458 -2.943 -4.759 1.00 21.21 N ATOM 37 CA GLU A 3 -2.652 -2.972 -6.204 1.00 30.12 C ATOM 38 C GLU A 3 -1.441 -2.391 -6.927 1.00 65.13 C ATOM 39 O GLU A 3 -1.136 -2.773 -8.057 1.00 45.14 O ATOM 40 CB GLU A 3 -3.911 -2.192 -6.587 1.00 52.12 C ATOM 41 CG GLU A 3 -3.729 -0.684 -6.545 1.00 14.11 C ATOM 42 CD GLU A 3 -4.989 0.044 -6.118 1.00 73.11 C ATOM 43 OE1 GLU A 3 -5.681 -0.452 -5.205 1.00 31.04 O ATOM 44 OE2 GLU A 3 -5.283 1.110 -6.698 1.00 51.23 O ATOM 0 H GLU A 3 -3.193 -2.459 -4.244 1.00 21.21 H new ATOM 0 HA GLU A 3 -2.771 -4.012 -6.508 1.00 30.12 H new ATOM 0 HB2 GLU A 3 -4.218 -2.485 -7.591 1.00 52.12 H new ATOM 0 HB3 GLU A 3 -4.720 -2.471 -5.912 1.00 52.12 H new ATOM 0 HG2 GLU A 3 -2.921 -0.438 -5.856 1.00 14.11 H new ATOM 0 HG3 GLU A 3 -3.426 -0.331 -7.531 1.00 14.11 H new ATOM 51 N LYS A 4 -0.753 -1.465 -6.268 1.00 13.32 N ATOM 52 CA LYS A 4 0.425 -0.830 -6.845 1.00 45.04 C ATOM 53 C LYS A 4 1.599 -1.803 -6.895 1.00 33.55 C ATOM 54 O LYS A 4 2.499 -1.664 -7.722 1.00 51.25 O ATOM 55 CB LYS A 4 0.811 0.410 -6.035 1.00 62.32 C ATOM 56 CG LYS A 4 -0.135 1.582 -6.229 1.00 62.04 C ATOM 57 CD LYS A 4 0.195 2.362 -7.491 1.00 62.42 C ATOM 58 CE LYS A 4 -0.248 3.812 -7.382 1.00 13.40 C ATOM 59 NZ LYS A 4 -1.726 3.932 -7.246 1.00 34.24 N ATOM 0 H LYS A 4 -0.992 -1.137 -5.332 1.00 13.32 H new ATOM 0 HA LYS A 4 0.181 -0.529 -7.864 1.00 45.04 H new ATOM 0 HB2 LYS A 4 0.840 0.148 -4.977 1.00 62.32 H new ATOM 0 HB3 LYS A 4 1.819 0.717 -6.315 1.00 62.32 H new ATOM 0 HG2 LYS A 4 -1.161 1.218 -6.283 1.00 62.04 H new ATOM 0 HG3 LYS A 4 -0.077 2.244 -5.365 1.00 62.04 H new ATOM 0 HD2 LYS A 4 1.269 2.321 -7.675 1.00 62.42 H new ATOM 0 HD3 LYS A 4 -0.293 1.895 -8.347 1.00 62.42 H new ATOM 0 HE2 LYS A 4 0.235 4.275 -6.522 1.00 13.40 H new ATOM 0 HE3 LYS A 4 0.081 4.360 -8.265 1.00 13.40 H new ATOM 0 HZ1 LYS A 4 -1.992 4.937 -7.226 1.00 34.24 H new ATOM 0 HZ2 LYS A 4 -2.188 3.468 -8.054 1.00 34.24 H new ATOM 0 HZ3 LYS A 4 -2.032 3.475 -6.363 1.00 34.24 H new ATOM 73 N TRP A 5 1.581 -2.789 -6.004 1.00 70.05 N ATOM 74 CA TRP A 5 2.643 -3.787 -5.948 1.00 45.30 C ATOM 75 C TRP A 5 2.341 -4.957 -6.878 1.00 3.15 C ATOM 76 O TRP A 5 3.253 -5.623 -7.368 1.00 31.42 O ATOM 77 CB TRP A 5 2.822 -4.291 -4.515 1.00 44.40 C ATOM 78 CG TRP A 5 2.991 -3.188 -3.514 1.00 41.33 C ATOM 79 CD1 TRP A 5 2.337 -3.055 -2.323 1.00 22.13 C ATOM 80 CD2 TRP A 5 3.870 -2.062 -3.620 1.00 15.04 C ATOM 81 NE1 TRP A 5 2.756 -1.915 -1.681 1.00 3.41 N ATOM 82 CE2 TRP A 5 3.697 -1.288 -2.455 1.00 74.23 C ATOM 83 CE3 TRP A 5 4.787 -1.633 -4.583 1.00 33.41 C ATOM 84 CZ2 TRP A 5 4.406 -0.111 -2.232 1.00 23.44 C ATOM 85 CZ3 TRP A 5 5.490 -0.465 -4.360 1.00 20.14 C ATOM 86 CH2 TRP A 5 5.298 0.285 -3.191 1.00 75.44 C ATOM 0 H TRP A 5 0.843 -2.918 -5.311 1.00 70.05 H new ATOM 0 HA TRP A 5 3.569 -3.315 -6.278 1.00 45.30 H new ATOM 0 HB2 TRP A 5 1.957 -4.893 -4.239 1.00 44.40 H new ATOM 0 HB3 TRP A 5 3.692 -4.946 -4.474 1.00 44.40 H new ATOM 0 HD1 TRP A 5 1.599 -3.745 -1.942 1.00 22.13 H new ATOM 0 HE1 TRP A 5 2.421 -1.588 -0.775 1.00 3.41 H new ATOM 0 HE3 TRP A 5 4.943 -2.205 -5.486 1.00 33.41 H new ATOM 0 HZ2 TRP A 5 4.257 0.469 -1.333 1.00 23.44 H new ATOM 0 HZ3 TRP A 5 6.200 -0.124 -5.099 1.00 20.14 H new ATOM 0 HH2 TRP A 5 5.865 1.193 -3.045 1.00 75.44 H new ATOM 97 N ARG A 6 1.057 -5.201 -7.116 1.00 31.31 N ATOM 98 CA ARG A 6 0.635 -6.292 -7.986 1.00 65.43 C ATOM 99 C ARG A 6 0.634 -5.853 -9.447 1.00 54.54 C ATOM 100 O ARG A 6 0.661 -6.682 -10.355 1.00 44.05 O ATOM 101 CB ARG A 6 -0.758 -6.782 -7.588 1.00 52.41 C ATOM 102 CG ARG A 6 -1.002 -8.248 -7.904 1.00 32.31 C ATOM 103 CD ARG A 6 -2.350 -8.715 -7.377 1.00 11.21 C ATOM 104 NE ARG A 6 -3.459 -7.999 -8.001 1.00 15.43 N ATOM 105 CZ ARG A 6 -4.733 -8.346 -7.855 1.00 13.45 C ATOM 106 NH1 ARG A 6 -5.057 -9.393 -7.109 1.00 70.22 N ATOM 107 NH2 ARG A 6 -5.686 -7.644 -8.454 1.00 55.32 N ATOM 0 H ARG A 6 0.291 -4.658 -6.719 1.00 31.31 H new ATOM 0 HA ARG A 6 1.346 -7.110 -7.871 1.00 65.43 H new ATOM 0 HB2 ARG A 6 -0.899 -6.621 -6.519 1.00 52.41 H new ATOM 0 HB3 ARG A 6 -1.506 -6.179 -8.102 1.00 52.41 H new ATOM 0 HG2 ARG A 6 -0.959 -8.401 -8.982 1.00 32.31 H new ATOM 0 HG3 ARG A 6 -0.209 -8.853 -7.464 1.00 32.31 H new ATOM 0 HD2 ARG A 6 -2.460 -9.784 -7.560 1.00 11.21 H new ATOM 0 HD3 ARG A 6 -2.387 -8.571 -6.297 1.00 11.21 H new ATOM 0 HE ARG A 6 -3.244 -7.188 -8.581 1.00 15.43 H new ATOM 0 HH11 ARG A 6 -4.327 -9.934 -6.645 1.00 70.22 H new ATOM 0 HH12 ARG A 6 -6.036 -9.657 -6.999 1.00 70.22 H new ATOM 0 HH21 ARG A 6 -5.441 -6.837 -9.027 1.00 55.32 H new ATOM 0 HH22 ARG A 6 -6.664 -7.911 -8.341 1.00 55.32 H new ATOM 121 N ASN A 7 0.600 -4.542 -9.665 1.00 41.14 N ATOM 122 CA ASN A 7 0.594 -3.992 -11.016 1.00 55.31 C ATOM 123 C ASN A 7 2.008 -3.636 -11.466 1.00 35.53 C ATOM 124 O ASN A 7 2.281 -3.525 -12.662 1.00 21.34 O ATOM 125 CB ASN A 7 -0.300 -2.752 -11.080 1.00 15.34 C ATOM 126 CG ASN A 7 -1.740 -3.093 -11.411 1.00 73.40 C ATOM 127 OD1 ASN A 7 -2.031 -3.644 -12.473 1.00 64.01 O ATOM 128 ND2 ASN A 7 -2.650 -2.767 -10.501 1.00 13.13 N ATOM 0 H ASN A 7 0.576 -3.841 -8.924 1.00 41.14 H new ATOM 0 HA ASN A 7 0.199 -4.753 -11.689 1.00 55.31 H new ATOM 0 HB2 ASN A 7 -0.264 -2.232 -10.123 1.00 15.34 H new ATOM 0 HB3 ASN A 7 0.090 -2.065 -11.831 1.00 15.34 H new ATOM 0 HD21 ASN A 7 -3.635 -2.972 -10.668 1.00 13.13 H new ATOM 0 HD22 ASN A 7 -2.364 -2.311 -9.634 1.00 13.13 H new ATOM 135 N LEU A 8 2.903 -3.460 -10.500 1.00 75.11 N ATOM 136 CA LEU A 8 4.290 -3.118 -10.796 1.00 34.23 C ATOM 137 C LEU A 8 5.062 -4.343 -11.275 1.00 40.14 C ATOM 138 O LEU A 8 5.638 -4.338 -12.364 1.00 24.41 O ATOM 139 CB LEU A 8 4.965 -2.528 -9.557 1.00 21.04 C ATOM 140 CG LEU A 8 5.174 -1.013 -9.563 1.00 74.21 C ATOM 141 CD1 LEU A 8 3.870 -0.296 -9.879 1.00 61.44 C ATOM 142 CD2 LEU A 8 5.731 -0.546 -8.226 1.00 53.14 C ATOM 0 H LEU A 8 2.693 -3.548 -9.506 1.00 75.11 H new ATOM 0 HA LEU A 8 4.294 -2.375 -11.593 1.00 34.23 H new ATOM 0 HB2 LEU A 8 4.367 -2.789 -8.684 1.00 21.04 H new ATOM 0 HB3 LEU A 8 5.936 -3.008 -9.434 1.00 21.04 H new ATOM 0 HG LEU A 8 5.898 -0.768 -10.341 1.00 74.21 H new ATOM 0 HD11 LEU A 8 4.038 0.781 -9.879 1.00 61.44 H new ATOM 0 HD12 LEU A 8 3.512 -0.607 -10.860 1.00 61.44 H new ATOM 0 HD13 LEU A 8 3.125 -0.547 -9.124 1.00 61.44 H new ATOM 0 HD21 LEU A 8 5.873 0.534 -8.249 1.00 53.14 H new ATOM 0 HD22 LEU A 8 5.032 -0.803 -7.431 1.00 53.14 H new ATOM 0 HD23 LEU A 8 6.688 -1.034 -8.040 1.00 53.14 H new ATOM 154 N CYS A 9 5.068 -5.390 -10.458 1.00 14.32 N ATOM 155 CA CYS A 9 5.768 -6.623 -10.799 1.00 41.23 C ATOM 156 C CYS A 9 5.329 -7.137 -12.166 1.00 50.25 C ATOM 157 O CYS A 9 6.094 -7.797 -12.868 1.00 43.21 O ATOM 158 CB CYS A 9 5.514 -7.690 -9.734 1.00 33.11 C ATOM 159 SG CYS A 9 6.304 -7.349 -8.144 1.00 24.30 S ATOM 0 H CYS A 9 4.596 -5.410 -9.554 1.00 14.32 H new ATOM 0 HA CYS A 9 6.836 -6.406 -10.838 1.00 41.23 H new ATOM 0 HB2 CYS A 9 4.439 -7.786 -9.580 1.00 33.11 H new ATOM 0 HB3 CYS A 9 5.870 -8.651 -10.106 1.00 33.11 H new ATOM 0 HG CYS A 9 6.029 -8.306 -7.309 1.00 24.30 H new ATOM 165 N GLY A 10 4.090 -6.830 -12.538 1.00 74.42 N ATOM 166 CA GLY A 10 3.569 -7.271 -13.819 1.00 41.13 C ATOM 167 C GLY A 10 4.342 -6.694 -14.989 1.00 0.25 C ATOM 168 O GLY A 10 4.227 -7.174 -16.116 1.00 71.31 O ATOM 0 H GLY A 10 3.438 -6.284 -11.975 1.00 74.42 H new ATOM 0 HA2 GLY A 10 3.603 -8.359 -13.866 1.00 41.13 H new ATOM 0 HA3 GLY A 10 2.522 -6.981 -13.901 1.00 41.13 H new ATOM 172 N VAL A 11 5.132 -5.658 -14.721 1.00 34.42 N ATOM 173 CA VAL A 11 5.926 -5.014 -15.760 1.00 22.33 C ATOM 174 C VAL A 11 7.410 -5.042 -15.413 1.00 4.34 C ATOM 175 O VAL A 11 8.262 -5.187 -16.290 1.00 32.21 O ATOM 176 CB VAL A 11 5.488 -3.554 -15.977 1.00 51.22 C ATOM 177 CG1 VAL A 11 6.362 -2.884 -17.026 1.00 63.23 C ATOM 178 CG2 VAL A 11 4.021 -3.492 -16.375 1.00 40.22 C ATOM 0 H VAL A 11 5.239 -5.248 -13.793 1.00 34.42 H new ATOM 0 HA VAL A 11 5.760 -5.575 -16.679 1.00 22.33 H new ATOM 0 HB VAL A 11 5.610 -3.013 -15.038 1.00 51.22 H new ATOM 0 HG11 VAL A 11 6.037 -1.853 -17.166 1.00 63.23 H new ATOM 0 HG12 VAL A 11 7.401 -2.896 -16.696 1.00 63.23 H new ATOM 0 HG13 VAL A 11 6.275 -3.423 -17.970 1.00 63.23 H new ATOM 0 HG21 VAL A 11 3.728 -2.453 -16.524 1.00 40.22 H new ATOM 0 HG22 VAL A 11 3.871 -4.048 -17.301 1.00 40.22 H new ATOM 0 HG23 VAL A 11 3.411 -3.931 -15.586 1.00 40.22 H new ATOM 188 N VAL A 12 7.714 -4.901 -14.126 1.00 65.12 N ATOM 189 CA VAL A 12 9.096 -4.911 -13.662 1.00 25.34 C ATOM 190 C VAL A 12 9.809 -6.190 -14.086 1.00 24.41 C ATOM 191 O VAL A 12 11.035 -6.223 -14.201 1.00 52.43 O ATOM 192 CB VAL A 12 9.174 -4.777 -12.129 1.00 65.22 C ATOM 193 CG1 VAL A 12 10.624 -4.771 -11.667 1.00 34.22 C ATOM 194 CG2 VAL A 12 8.454 -3.520 -11.668 1.00 12.44 C ATOM 0 H VAL A 12 7.022 -4.779 -13.387 1.00 65.12 H new ATOM 0 HA VAL A 12 9.590 -4.054 -14.120 1.00 25.34 H new ATOM 0 HB VAL A 12 8.678 -5.638 -11.680 1.00 65.22 H new ATOM 0 HG11 VAL A 12 10.660 -4.676 -10.582 1.00 34.22 H new ATOM 0 HG12 VAL A 12 11.105 -5.703 -11.965 1.00 34.22 H new ATOM 0 HG13 VAL A 12 11.148 -3.930 -12.122 1.00 34.22 H new ATOM 0 HG21 VAL A 12 8.519 -3.441 -10.583 1.00 12.44 H new ATOM 0 HG22 VAL A 12 8.919 -2.646 -12.124 1.00 12.44 H new ATOM 0 HG23 VAL A 12 7.407 -3.570 -11.966 1.00 12.44 H new ATOM 204 N LYS A 13 9.034 -7.244 -14.318 1.00 21.24 N ATOM 205 CA LYS A 13 9.590 -8.527 -14.731 1.00 75.33 C ATOM 206 C LYS A 13 8.627 -9.264 -15.657 1.00 34.23 C ATOM 207 O LYS A 13 8.023 -10.264 -15.270 1.00 55.22 O ATOM 208 CB LYS A 13 9.898 -9.391 -13.506 1.00 65.25 C ATOM 209 CG LYS A 13 10.782 -8.700 -12.482 1.00 33.51 C ATOM 210 CD LYS A 13 11.016 -9.579 -11.265 1.00 34.15 C ATOM 211 CE LYS A 13 11.848 -10.804 -11.613 1.00 1.44 C ATOM 212 NZ LYS A 13 13.184 -10.430 -12.155 1.00 32.41 N ATOM 0 H LYS A 13 8.018 -7.235 -14.227 1.00 21.24 H new ATOM 0 HA LYS A 13 10.515 -8.336 -15.275 1.00 75.33 H new ATOM 0 HB2 LYS A 13 8.961 -9.679 -13.030 1.00 65.25 H new ATOM 0 HB3 LYS A 13 10.385 -10.310 -13.833 1.00 65.25 H new ATOM 0 HG2 LYS A 13 11.739 -8.446 -12.938 1.00 33.51 H new ATOM 0 HG3 LYS A 13 10.318 -7.764 -12.172 1.00 33.51 H new ATOM 0 HD2 LYS A 13 11.522 -9.003 -10.490 1.00 34.15 H new ATOM 0 HD3 LYS A 13 10.057 -9.894 -10.853 1.00 34.15 H new ATOM 0 HE2 LYS A 13 11.976 -11.421 -10.723 1.00 1.44 H new ATOM 0 HE3 LYS A 13 11.315 -11.409 -12.346 1.00 1.44 H new ATOM 0 HZ1 LYS A 13 13.824 -11.247 -12.095 1.00 32.41 H new ATOM 0 HZ2 LYS A 13 13.086 -10.139 -13.149 1.00 32.41 H new ATOM 0 HZ3 LYS A 13 13.575 -9.642 -11.600 1.00 32.41 H new ATOM 226 N ASN A 14 8.490 -8.764 -16.880 1.00 72.24 N ATOM 227 CA ASN A 14 7.601 -9.376 -17.861 1.00 72.42 C ATOM 228 C ASN A 14 8.186 -9.272 -19.266 1.00 42.32 C ATOM 229 O ASN A 14 7.654 -8.584 -20.138 1.00 33.12 O ATOM 230 CB ASN A 14 6.224 -8.709 -17.819 1.00 64.40 C ATOM 231 CG ASN A 14 5.156 -9.544 -18.499 1.00 23.23 C ATOM 232 OD1 ASN A 14 4.423 -10.286 -17.845 1.00 10.01 O ATOM 233 ND2 ASN A 14 5.064 -9.427 -19.818 1.00 44.53 N ATOM 0 H ASN A 14 8.983 -7.937 -17.216 1.00 72.24 H new ATOM 0 HA ASN A 14 7.494 -10.431 -17.609 1.00 72.42 H new ATOM 0 HB2 ASN A 14 5.939 -8.535 -16.781 1.00 64.40 H new ATOM 0 HB3 ASN A 14 6.281 -7.734 -18.302 1.00 64.40 H new ATOM 0 HD21 ASN A 14 4.365 -9.965 -20.330 1.00 44.53 H new ATOM 0 HD22 ASN A 14 5.693 -8.800 -20.319 1.00 44.53 H new ATOM 240 N PRO A 15 9.309 -9.970 -19.493 1.00 74.11 N ATOM 241 CA PRO A 15 9.990 -9.973 -20.791 1.00 23.02 C ATOM 242 C PRO A 15 9.196 -10.714 -21.861 1.00 62.11 C ATOM 243 O PRO A 15 9.543 -10.680 -23.042 1.00 3.11 O ATOM 244 CB PRO A 15 11.305 -10.702 -20.499 1.00 54.23 C ATOM 245 CG PRO A 15 11.006 -11.566 -19.323 1.00 11.41 C ATOM 246 CD PRO A 15 9.998 -10.811 -18.500 1.00 63.13 C ATOM 0 HA PRO A 15 10.123 -8.965 -21.184 1.00 23.02 H new ATOM 0 HB2 PRO A 15 11.627 -11.296 -21.355 1.00 54.23 H new ATOM 0 HB3 PRO A 15 12.108 -9.998 -20.279 1.00 54.23 H new ATOM 0 HG2 PRO A 15 10.608 -12.531 -19.638 1.00 11.41 H new ATOM 0 HG3 PRO A 15 11.909 -11.767 -18.746 1.00 11.41 H new ATOM 0 HD2 PRO A 15 9.306 -11.485 -17.995 1.00 63.13 H new ATOM 0 HD3 PRO A 15 10.479 -10.210 -17.728 1.00 63.13 H new ATOM 254 N LYS A 16 8.128 -11.384 -21.441 1.00 41.33 N ATOM 255 CA LYS A 16 7.283 -12.132 -22.364 1.00 34.34 C ATOM 256 C LYS A 16 6.463 -11.189 -23.238 1.00 51.21 C ATOM 257 O LYS A 16 6.312 -11.414 -24.439 1.00 23.30 O ATOM 258 CB LYS A 16 6.350 -13.066 -21.589 1.00 60.42 C ATOM 259 CG LYS A 16 5.460 -12.347 -20.591 1.00 2.54 C ATOM 260 CD LYS A 16 4.639 -13.326 -19.768 1.00 43.42 C ATOM 261 CE LYS A 16 3.427 -13.823 -20.541 1.00 20.03 C ATOM 262 NZ LYS A 16 3.744 -15.030 -21.353 1.00 31.21 N ATOM 0 H LYS A 16 7.827 -11.424 -20.467 1.00 41.33 H new ATOM 0 HA LYS A 16 7.930 -12.726 -23.009 1.00 34.34 H new ATOM 0 HB2 LYS A 16 5.723 -13.609 -22.297 1.00 60.42 H new ATOM 0 HB3 LYS A 16 6.949 -13.807 -21.060 1.00 60.42 H new ATOM 0 HG2 LYS A 16 6.074 -11.738 -19.927 1.00 2.54 H new ATOM 0 HG3 LYS A 16 4.793 -11.667 -21.121 1.00 2.54 H new ATOM 0 HD2 LYS A 16 5.262 -14.173 -19.481 1.00 43.42 H new ATOM 0 HD3 LYS A 16 4.312 -12.844 -18.847 1.00 43.42 H new ATOM 0 HE2 LYS A 16 2.622 -14.055 -19.844 1.00 20.03 H new ATOM 0 HE3 LYS A 16 3.063 -13.030 -21.195 1.00 20.03 H new ATOM 0 HZ1 LYS A 16 3.521 -14.845 -22.352 1.00 31.21 H new ATOM 0 HZ2 LYS A 16 4.755 -15.255 -21.260 1.00 31.21 H new ATOM 0 HZ3 LYS A 16 3.178 -15.834 -21.015 1.00 31.21 H new ATOM 276 N ARG A 17 5.937 -10.132 -22.629 1.00 12.45 N ATOM 277 CA ARG A 17 5.133 -9.154 -23.352 1.00 60.02 C ATOM 278 C ARG A 17 5.869 -7.822 -23.465 1.00 54.13 C ATOM 279 O ARG A 17 5.547 -6.994 -24.318 1.00 60.42 O ATOM 280 CB ARG A 17 3.789 -8.949 -22.652 1.00 13.44 C ATOM 281 CG ARG A 17 2.726 -8.326 -23.543 1.00 22.43 C ATOM 282 CD ARG A 17 1.920 -9.389 -24.274 1.00 1.24 C ATOM 283 NE ARG A 17 2.537 -9.768 -25.542 1.00 11.30 N ATOM 284 CZ ARG A 17 2.426 -9.052 -26.656 1.00 22.13 C ATOM 285 NH1 ARG A 17 1.726 -7.926 -26.657 1.00 45.12 N ATOM 286 NH2 ARG A 17 3.017 -9.463 -27.771 1.00 14.41 N ATOM 0 H ARG A 17 6.053 -9.931 -21.636 1.00 12.45 H new ATOM 0 HA ARG A 17 4.956 -9.538 -24.357 1.00 60.02 H new ATOM 0 HB2 ARG A 17 3.428 -9.911 -22.289 1.00 13.44 H new ATOM 0 HB3 ARG A 17 3.937 -8.314 -21.779 1.00 13.44 H new ATOM 0 HG2 ARG A 17 2.058 -7.712 -22.939 1.00 22.43 H new ATOM 0 HG3 ARG A 17 3.199 -7.664 -24.268 1.00 22.43 H new ATOM 0 HD2 ARG A 17 1.823 -10.270 -23.640 1.00 1.24 H new ATOM 0 HD3 ARG A 17 0.912 -9.017 -24.458 1.00 1.24 H new ATOM 0 HE ARG A 17 3.083 -10.629 -25.574 1.00 11.30 H new ATOM 0 HH11 ARG A 17 1.271 -7.607 -25.801 1.00 45.12 H new ATOM 0 HH12 ARG A 17 1.642 -7.378 -27.513 1.00 45.12 H new ATOM 0 HH21 ARG A 17 3.557 -10.329 -27.773 1.00 14.41 H new ATOM 0 HH22 ARG A 17 2.932 -8.913 -28.626 1.00 14.41 H new ATOM 300 N ARG A 18 6.857 -7.622 -22.599 1.00 74.11 N ATOM 301 CA ARG A 18 7.636 -6.390 -22.601 1.00 24.34 C ATOM 302 C ARG A 18 9.121 -6.687 -22.788 1.00 64.23 C ATOM 303 O ARG A 18 9.515 -7.837 -22.986 1.00 42.10 O ATOM 304 CB ARG A 18 7.420 -5.623 -21.295 1.00 50.10 C ATOM 305 CG ARG A 18 6.141 -4.802 -21.276 1.00 41.21 C ATOM 306 CD ARG A 18 6.065 -3.917 -20.042 1.00 5.31 C ATOM 307 NE ARG A 18 7.204 -3.006 -19.951 1.00 33.12 N ATOM 308 CZ ARG A 18 7.381 -1.968 -20.760 1.00 61.14 C ATOM 309 NH1 ARG A 18 6.499 -1.710 -21.716 1.00 61.31 N ATOM 310 NH2 ARG A 18 8.442 -1.185 -20.615 1.00 25.24 N ATOM 0 H ARG A 18 7.137 -8.297 -21.887 1.00 74.11 H new ATOM 0 HA ARG A 18 7.297 -5.776 -23.436 1.00 24.34 H new ATOM 0 HB2 ARG A 18 7.400 -6.331 -20.467 1.00 50.10 H new ATOM 0 HB3 ARG A 18 8.269 -4.961 -21.127 1.00 50.10 H new ATOM 0 HG2 ARG A 18 6.091 -4.184 -22.172 1.00 41.21 H new ATOM 0 HG3 ARG A 18 5.279 -5.469 -21.300 1.00 41.21 H new ATOM 0 HD2 ARG A 18 5.140 -3.340 -20.066 1.00 5.31 H new ATOM 0 HD3 ARG A 18 6.028 -4.542 -19.150 1.00 5.31 H new ATOM 0 HE ARG A 18 7.901 -3.177 -19.226 1.00 33.12 H new ATOM 0 HH11 ARG A 18 5.682 -2.310 -21.831 1.00 61.31 H new ATOM 0 HH12 ARG A 18 6.638 -0.912 -22.336 1.00 61.31 H new ATOM 0 HH21 ARG A 18 9.123 -1.380 -19.881 1.00 25.24 H new ATOM 0 HH22 ARG A 18 8.577 -0.388 -21.237 1.00 25.24 H new ATOM 324 N PHE A 19 9.941 -5.643 -22.726 1.00 12.13 N ATOM 325 CA PHE A 19 11.382 -5.791 -22.890 1.00 61.22 C ATOM 326 C PHE A 19 12.052 -6.111 -21.557 1.00 33.11 C ATOM 327 O PHE A 19 11.446 -5.964 -20.495 1.00 63.11 O ATOM 328 CB PHE A 19 11.983 -4.515 -23.482 1.00 42.33 C ATOM 329 CG PHE A 19 11.416 -4.152 -24.825 1.00 42.11 C ATOM 330 CD1 PHE A 19 11.288 -5.109 -25.819 1.00 14.11 C ATOM 331 CD2 PHE A 19 11.011 -2.854 -25.093 1.00 64.33 C ATOM 332 CE1 PHE A 19 10.767 -4.777 -27.055 1.00 71.55 C ATOM 333 CE2 PHE A 19 10.490 -2.517 -26.328 1.00 74.10 C ATOM 334 CZ PHE A 19 10.366 -3.480 -27.310 1.00 23.31 C ATOM 0 H PHE A 19 9.632 -4.685 -22.563 1.00 12.13 H new ATOM 0 HA PHE A 19 11.561 -6.620 -23.574 1.00 61.22 H new ATOM 0 HB2 PHE A 19 11.815 -3.689 -22.791 1.00 42.33 H new ATOM 0 HB3 PHE A 19 13.062 -4.640 -23.574 1.00 42.33 H new ATOM 0 HD1 PHE A 19 11.599 -6.125 -25.626 1.00 14.11 H new ATOM 0 HD2 PHE A 19 11.104 -2.097 -24.328 1.00 64.33 H new ATOM 0 HE1 PHE A 19 10.673 -5.532 -27.822 1.00 71.55 H new ATOM 0 HE2 PHE A 19 10.180 -1.501 -26.525 1.00 74.10 H new ATOM 0 HZ PHE A 19 9.957 -3.220 -28.275 1.00 23.31 H new ATOM 344 N ARG A 20 13.305 -6.550 -21.621 1.00 55.22 N ATOM 345 CA ARG A 20 14.056 -6.893 -20.420 1.00 5.40 C ATOM 346 C ARG A 20 14.926 -5.722 -19.970 1.00 54.11 C ATOM 347 O ARG A 20 15.982 -5.915 -19.369 1.00 4.24 O ATOM 348 CB ARG A 20 14.930 -8.123 -20.673 1.00 43.51 C ATOM 349 CG ARG A 20 15.791 -8.012 -21.921 1.00 75.02 C ATOM 350 CD ARG A 20 15.146 -8.714 -23.106 1.00 61.41 C ATOM 351 NE ARG A 20 15.687 -8.247 -24.380 1.00 24.43 N ATOM 352 CZ ARG A 20 15.607 -8.940 -25.510 1.00 51.15 C ATOM 353 NH1 ARG A 20 15.010 -10.124 -25.526 1.00 1.23 N ATOM 354 NH2 ARG A 20 16.124 -8.448 -26.629 1.00 73.13 N ATOM 0 H ARG A 20 13.821 -6.676 -22.492 1.00 55.22 H new ATOM 0 HA ARG A 20 13.342 -7.119 -19.628 1.00 5.40 H new ATOM 0 HB2 ARG A 20 15.576 -8.283 -19.810 1.00 43.51 H new ATOM 0 HB3 ARG A 20 14.290 -9.001 -20.760 1.00 43.51 H new ATOM 0 HG2 ARG A 20 15.951 -6.961 -22.162 1.00 75.02 H new ATOM 0 HG3 ARG A 20 16.771 -8.447 -21.728 1.00 75.02 H new ATOM 0 HD2 ARG A 20 15.301 -9.789 -23.019 1.00 61.41 H new ATOM 0 HD3 ARG A 20 14.069 -8.545 -23.086 1.00 61.41 H new ATOM 0 HE ARG A 20 16.152 -7.339 -24.403 1.00 24.43 H new ATOM 0 HH11 ARG A 20 14.610 -10.505 -24.669 1.00 1.23 H new ATOM 0 HH12 ARG A 20 14.950 -10.653 -26.396 1.00 1.23 H new ATOM 0 HH21 ARG A 20 16.583 -7.537 -26.621 1.00 73.13 H new ATOM 0 HH22 ARG A 20 16.062 -8.981 -27.497 1.00 73.13 H new ATOM 368 N PHE A 21 14.473 -4.508 -20.266 1.00 44.11 N ATOM 369 CA PHE A 21 15.210 -3.306 -19.894 1.00 1.23 C ATOM 370 C PHE A 21 16.669 -3.405 -20.329 1.00 61.22 C ATOM 371 O PHE A 21 17.583 -3.165 -19.540 1.00 22.24 O ATOM 372 CB PHE A 21 15.131 -3.082 -18.382 1.00 44.42 C ATOM 373 CG PHE A 21 13.725 -2.992 -17.862 1.00 3.31 C ATOM 374 CD1 PHE A 21 12.989 -4.139 -17.617 1.00 35.30 C ATOM 375 CD2 PHE A 21 13.141 -1.760 -17.617 1.00 55.30 C ATOM 376 CE1 PHE A 21 11.694 -4.059 -17.139 1.00 22.20 C ATOM 377 CE2 PHE A 21 11.847 -1.673 -17.138 1.00 74.45 C ATOM 378 CZ PHE A 21 11.123 -2.825 -16.898 1.00 40.12 C ATOM 0 H PHE A 21 13.600 -4.331 -20.762 1.00 44.11 H new ATOM 0 HA PHE A 21 14.754 -2.458 -20.405 1.00 1.23 H new ATOM 0 HB2 PHE A 21 15.646 -3.898 -17.875 1.00 44.42 H new ATOM 0 HB3 PHE A 21 15.662 -2.164 -18.130 1.00 44.42 H new ATOM 0 HD1 PHE A 21 13.431 -5.107 -17.801 1.00 35.30 H new ATOM 0 HD2 PHE A 21 13.703 -0.857 -17.802 1.00 55.30 H new ATOM 0 HE1 PHE A 21 11.129 -4.961 -16.954 1.00 22.20 H new ATOM 0 HE2 PHE A 21 11.403 -0.706 -16.952 1.00 74.45 H new ATOM 0 HZ PHE A 21 10.112 -2.761 -16.523 1.00 40.12 H new ATOM 388 N THR A 22 16.880 -3.762 -21.593 1.00 5.45 N ATOM 389 CA THR A 22 18.227 -3.895 -22.134 1.00 31.00 C ATOM 390 C THR A 22 18.777 -2.545 -22.578 1.00 40.44 C ATOM 391 O THR A 22 19.253 -2.398 -23.704 1.00 11.33 O ATOM 392 CB THR A 22 18.259 -4.868 -23.328 1.00 15.30 C ATOM 393 OG1 THR A 22 17.093 -4.686 -24.139 1.00 54.31 O ATOM 394 CG2 THR A 22 18.329 -6.310 -22.849 1.00 44.13 C ATOM 0 H THR A 22 16.135 -3.964 -22.260 1.00 5.45 H new ATOM 0 HA THR A 22 18.851 -4.293 -21.334 1.00 31.00 H new ATOM 0 HB THR A 22 19.150 -4.654 -23.919 1.00 15.30 H new ATOM 0 HG1 THR A 22 17.121 -5.307 -24.897 1.00 54.31 H new ATOM 0 HG21 THR A 22 18.351 -6.979 -23.710 1.00 44.13 H new ATOM 0 HG22 THR A 22 19.232 -6.453 -22.256 1.00 44.13 H new ATOM 0 HG23 THR A 22 17.454 -6.533 -22.238 1.00 44.13 H new ATOM 402 N ALA A 23 18.709 -1.561 -21.687 1.00 44.13 N ATOM 403 CA ALA A 23 19.203 -0.223 -21.987 1.00 45.15 C ATOM 404 C ALA A 23 20.580 -0.280 -22.641 1.00 40.11 C ATOM 405 O ALA A 23 20.853 0.443 -23.598 1.00 62.35 O ATOM 406 CB ALA A 23 19.253 0.618 -20.720 1.00 61.14 C ATOM 0 H ALA A 23 18.316 -1.666 -20.751 1.00 44.13 H new ATOM 0 HA ALA A 23 18.514 0.242 -22.692 1.00 45.15 H new ATOM 0 HB1 ALA A 23 19.624 1.615 -20.959 1.00 61.14 H new ATOM 0 HB2 ALA A 23 18.252 0.696 -20.295 1.00 61.14 H new ATOM 0 HB3 ALA A 23 19.919 0.147 -19.997 1.00 61.14 H new ATOM 412 N ASN A 24 21.444 -1.143 -22.117 1.00 32.34 N ATOM 413 CA ASN A 24 22.793 -1.293 -22.649 1.00 22.30 C ATOM 414 C ASN A 24 22.976 -2.665 -23.291 1.00 35.42 C ATOM 415 O ASN A 24 22.855 -3.695 -22.626 1.00 33.13 O ATOM 416 CB ASN A 24 23.827 -1.096 -21.538 1.00 71.04 C ATOM 417 CG ASN A 24 23.529 0.119 -20.681 1.00 23.33 C ATOM 418 OD1 ASN A 24 22.939 0.004 -19.606 1.00 41.43 O ATOM 419 ND2 ASN A 24 23.938 1.291 -21.153 1.00 74.32 N ATOM 0 H ASN A 24 21.234 -1.749 -21.324 1.00 32.34 H new ATOM 0 HA ASN A 24 22.941 -0.531 -23.414 1.00 22.30 H new ATOM 0 HB2 ASN A 24 23.853 -1.985 -20.907 1.00 71.04 H new ATOM 0 HB3 ASN A 24 24.817 -0.991 -21.981 1.00 71.04 H new ATOM 0 HD21 ASN A 24 23.767 2.143 -20.620 1.00 74.32 H new ATOM 0 HD22 ASN A 24 24.423 1.339 -22.049 1.00 74.32 H new ATOM 426 N LEU A 25 23.267 -2.672 -24.587 1.00 23.13 N ATOM 427 CA LEU A 25 23.467 -3.917 -25.320 1.00 24.45 C ATOM 428 C LEU A 25 24.938 -4.321 -25.317 1.00 4.34 C ATOM 429 O LEU A 25 25.698 -3.942 -26.208 1.00 71.45 O ATOM 430 CB LEU A 25 22.970 -3.771 -26.759 1.00 12.05 C ATOM 431 CG LEU A 25 22.513 -5.059 -27.445 1.00 41.32 C ATOM 432 CD1 LEU A 25 23.670 -6.038 -27.567 1.00 43.14 C ATOM 433 CD2 LEU A 25 21.357 -5.689 -26.682 1.00 42.11 C ATOM 0 H LEU A 25 23.370 -1.829 -25.152 1.00 23.13 H new ATOM 0 HA LEU A 25 22.893 -4.698 -24.822 1.00 24.45 H new ATOM 0 HB2 LEU A 25 22.139 -3.065 -26.766 1.00 12.05 H new ATOM 0 HB3 LEU A 25 23.769 -3.329 -27.355 1.00 12.05 H new ATOM 0 HG LEU A 25 22.167 -4.810 -28.448 1.00 41.32 H new ATOM 0 HD11 LEU A 25 23.326 -6.949 -28.058 1.00 43.14 H new ATOM 0 HD12 LEU A 25 24.468 -5.587 -28.157 1.00 43.14 H new ATOM 0 HD13 LEU A 25 24.047 -6.281 -26.574 1.00 43.14 H new ATOM 0 HD21 LEU A 25 21.045 -6.604 -27.185 1.00 42.11 H new ATOM 0 HD22 LEU A 25 21.676 -5.923 -25.666 1.00 42.11 H new ATOM 0 HD23 LEU A 25 20.521 -4.991 -26.647 1.00 42.11 H new ATOM 445 N SER A 26 25.333 -5.092 -24.309 1.00 22.50 N ATOM 446 CA SER A 26 26.714 -5.546 -24.189 1.00 72.20 C ATOM 447 C SER A 26 27.686 -4.393 -24.419 1.00 64.50 C ATOM 448 O SER A 26 28.409 -4.367 -25.414 1.00 31.11 O ATOM 449 CB SER A 26 26.992 -6.670 -25.189 1.00 21.32 C ATOM 450 OG SER A 26 26.348 -6.423 -26.426 1.00 72.35 O ATOM 0 H SER A 26 24.716 -5.415 -23.564 1.00 22.50 H new ATOM 0 HA SER A 26 26.860 -5.925 -23.178 1.00 72.20 H new ATOM 0 HB2 SER A 26 28.066 -6.763 -25.347 1.00 21.32 H new ATOM 0 HB3 SER A 26 26.647 -7.619 -24.779 1.00 21.32 H new ATOM 0 HG SER A 26 26.562 -5.517 -26.731 1.00 72.35 H new TER 456 SER A 26