USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.619 X(o=-0.62,f=-1) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.577 K(o=-0.58,f=-1.8) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.474 0.344 -0.937 1.00 23.42 N ATOM 2 CA ILE A 38 2.305 0.169 -2.122 1.00 11.22 C ATOM 3 C ILE A 38 3.021 -1.177 -2.098 1.00 53.01 C ATOM 4 O ILE A 38 2.812 -2.018 -2.972 1.00 44.32 O ATOM 5 CB ILE A 38 3.351 1.292 -2.246 1.00 44.30 C ATOM 6 CG1 ILE A 38 2.663 2.658 -2.297 1.00 74.42 C ATOM 7 CG2 ILE A 38 4.212 1.080 -3.483 1.00 13.22 C ATOM 8 CD1 ILE A 38 3.627 3.822 -2.272 1.00 43.42 C ATOM 0 HA ILE A 38 1.638 0.207 -2.983 1.00 11.22 H new ATOM 0 HB ILE A 38 3.997 1.265 -1.368 1.00 44.30 H new ATOM 0 HG12 ILE A 38 2.058 2.717 -3.202 1.00 74.42 H new ATOM 0 HG13 ILE A 38 1.981 2.744 -1.451 1.00 74.42 H new ATOM 0 HG21 ILE A 38 4.947 1.882 -3.557 1.00 13.22 H new ATOM 0 HG22 ILE A 38 4.727 0.122 -3.408 1.00 13.22 H new ATOM 0 HG23 ILE A 38 3.580 1.084 -4.371 1.00 13.22 H new ATOM 0 HD11 ILE A 38 3.069 4.757 -2.311 1.00 43.42 H new ATOM 0 HD12 ILE A 38 4.215 3.788 -1.355 1.00 43.42 H new ATOM 0 HD13 ILE A 38 4.293 3.761 -3.132 1.00 43.42 H new ATOM 20 N ALA A 39 3.864 -1.375 -1.090 1.00 42.23 N ATOM 21 CA ALA A 39 4.608 -2.620 -0.950 1.00 61.40 C ATOM 22 C ALA A 39 3.698 -3.755 -0.491 1.00 1.30 C ATOM 23 O ALA A 39 3.943 -4.922 -0.798 1.00 55.21 O ATOM 24 CB ALA A 39 5.762 -2.439 0.025 1.00 32.13 C ATOM 0 H ALA A 39 4.049 -0.689 -0.358 1.00 42.23 H new ATOM 0 HA ALA A 39 5.011 -2.885 -1.927 1.00 61.40 H new ATOM 0 HB1 ALA A 39 6.309 -3.377 0.120 1.00 32.13 H new ATOM 0 HB2 ALA A 39 6.433 -1.664 -0.345 1.00 32.13 H new ATOM 0 HB3 ALA A 39 5.372 -2.146 1.000 1.00 32.13 H new ATOM 30 N ILE A 40 2.649 -3.404 0.246 1.00 65.31 N ATOM 31 CA ILE A 40 1.703 -4.394 0.746 1.00 4.35 C ATOM 32 C ILE A 40 0.807 -4.913 -0.373 1.00 23.02 C ATOM 33 O ILE A 40 0.571 -6.117 -0.486 1.00 43.42 O ATOM 34 CB ILE A 40 0.821 -3.812 1.867 1.00 22.52 C ATOM 35 CG1 ILE A 40 1.663 -3.526 3.112 1.00 3.21 C ATOM 36 CG2 ILE A 40 -0.314 -4.770 2.198 1.00 51.21 C ATOM 37 CD1 ILE A 40 2.458 -2.242 3.022 1.00 52.34 C ATOM 0 H ILE A 40 2.433 -2.443 0.510 1.00 65.31 H new ATOM 0 HA ILE A 40 2.291 -5.219 1.148 1.00 4.35 H new ATOM 0 HB ILE A 40 0.390 -2.873 1.520 1.00 22.52 H new ATOM 0 HG12 ILE A 40 1.007 -3.477 3.981 1.00 3.21 H new ATOM 0 HG13 ILE A 40 2.348 -4.357 3.276 1.00 3.21 H new ATOM 0 HG21 ILE A 40 -0.929 -4.345 2.992 1.00 51.21 H new ATOM 0 HG22 ILE A 40 -0.926 -4.929 1.310 1.00 51.21 H new ATOM 0 HG23 ILE A 40 0.099 -5.723 2.529 1.00 51.21 H new ATOM 0 HD11 ILE A 40 3.031 -2.104 3.939 1.00 52.34 H new ATOM 0 HD12 ILE A 40 3.140 -2.295 2.173 1.00 52.34 H new ATOM 0 HD13 ILE A 40 1.777 -1.401 2.889 1.00 52.34 H new ATOM 49 N LEU A 41 0.312 -3.998 -1.199 1.00 31.31 N ATOM 50 CA LEU A 41 -0.557 -4.363 -2.312 1.00 74.51 C ATOM 51 C LEU A 41 0.220 -5.119 -3.385 1.00 20.41 C ATOM 52 O LEU A 41 -0.309 -6.028 -4.024 1.00 44.21 O ATOM 53 CB LEU A 41 -1.198 -3.113 -2.916 1.00 41.44 C ATOM 54 CG LEU A 41 -2.103 -3.340 -4.128 1.00 21.34 C ATOM 55 CD1 LEU A 41 -3.439 -3.924 -3.694 1.00 25.02 C ATOM 56 CD2 LEU A 41 -2.310 -2.040 -4.891 1.00 23.12 C ATOM 0 H LEU A 41 0.498 -2.998 -1.119 1.00 31.31 H new ATOM 0 HA LEU A 41 -1.341 -5.017 -1.929 1.00 74.51 H new ATOM 0 HB2 LEU A 41 -1.782 -2.618 -2.140 1.00 41.44 H new ATOM 0 HB3 LEU A 41 -0.403 -2.425 -3.205 1.00 41.44 H new ATOM 0 HG LEU A 41 -1.616 -4.054 -4.792 1.00 21.34 H new ATOM 0 HD11 LEU A 41 -4.070 -4.079 -4.569 1.00 25.02 H new ATOM 0 HD12 LEU A 41 -3.274 -4.878 -3.193 1.00 25.02 H new ATOM 0 HD13 LEU A 41 -3.932 -3.235 -3.009 1.00 25.02 H new ATOM 0 HD21 LEU A 41 -2.956 -2.221 -5.750 1.00 23.12 H new ATOM 0 HD22 LEU A 41 -2.775 -1.304 -4.236 1.00 23.12 H new ATOM 0 HD23 LEU A 41 -1.347 -1.663 -5.235 1.00 23.12 H new ATOM 68 N ASN A 42 1.479 -4.739 -3.575 1.00 1.51 N ATOM 69 CA ASN A 42 2.330 -5.382 -4.569 1.00 44.31 C ATOM 70 C ASN A 42 2.600 -6.836 -4.195 1.00 44.02 C ATOM 71 O ASN A 42 2.259 -7.754 -4.941 1.00 64.30 O ATOM 72 CB ASN A 42 3.653 -4.624 -4.705 1.00 71.41 C ATOM 73 CG ASN A 42 4.371 -4.944 -6.002 1.00 42.40 C ATOM 74 OD1 ASN A 42 5.206 -5.847 -6.056 1.00 40.22 O ATOM 75 ND2 ASN A 42 4.049 -4.201 -7.055 1.00 30.22 N ATOM 0 H ASN A 42 1.933 -3.989 -3.054 1.00 1.51 H new ATOM 0 HA ASN A 42 1.808 -5.363 -5.526 1.00 44.31 H new ATOM 0 HB2 ASN A 42 3.462 -3.552 -4.654 1.00 71.41 H new ATOM 0 HB3 ASN A 42 4.300 -4.873 -3.864 1.00 71.41 H new ATOM 0 HD21 ASN A 42 4.500 -4.369 -7.954 1.00 30.22 H new ATOM 0 HD22 ASN A 42 3.351 -3.463 -6.964 1.00 30.22 H new ATOM 82 N LYS A 43 3.215 -7.038 -3.035 1.00 33.44 N ATOM 83 CA LYS A 43 3.530 -8.380 -2.559 1.00 34.22 C ATOM 84 C LYS A 43 2.280 -9.254 -2.530 1.00 20.41 C ATOM 85 O LYS A 43 2.252 -10.334 -3.122 1.00 33.43 O ATOM 86 CB LYS A 43 4.152 -8.315 -1.162 1.00 71.41 C ATOM 87 CG LYS A 43 4.315 -9.675 -0.505 1.00 61.13 C ATOM 88 CD LYS A 43 5.475 -9.685 0.476 1.00 1.21 C ATOM 89 CE LYS A 43 5.081 -9.073 1.811 1.00 14.35 C ATOM 90 NZ LYS A 43 4.601 -10.103 2.774 1.00 54.04 N ATOM 0 H LYS A 43 3.506 -6.289 -2.406 1.00 33.44 H new ATOM 0 HA LYS A 43 4.247 -8.824 -3.249 1.00 34.22 H new ATOM 0 HB2 LYS A 43 5.128 -7.834 -1.230 1.00 71.41 H new ATOM 0 HB3 LYS A 43 3.530 -7.685 -0.525 1.00 71.41 H new ATOM 0 HG2 LYS A 43 3.395 -9.941 0.015 1.00 61.13 H new ATOM 0 HG3 LYS A 43 4.479 -10.433 -1.271 1.00 61.13 H new ATOM 0 HD2 LYS A 43 5.814 -10.709 0.630 1.00 1.21 H new ATOM 0 HD3 LYS A 43 6.314 -9.132 0.054 1.00 1.21 H new ATOM 0 HE2 LYS A 43 5.937 -8.549 2.237 1.00 14.35 H new ATOM 0 HE3 LYS A 43 4.299 -8.331 1.653 1.00 14.35 H new ATOM 0 HZ1 LYS A 43 4.342 -9.645 3.671 1.00 54.04 H new ATOM 0 HZ2 LYS A 43 3.769 -10.586 2.379 1.00 54.04 H new ATOM 0 HZ3 LYS A 43 5.356 -10.797 2.945 1.00 54.04 H new ATOM 104 N LEU A 44 1.248 -8.781 -1.840 1.00 23.11 N ATOM 105 CA LEU A 44 -0.006 -9.519 -1.736 1.00 23.25 C ATOM 106 C LEU A 44 -0.484 -9.977 -3.110 1.00 12.04 C ATOM 107 O LEU A 44 -0.965 -11.100 -3.268 1.00 40.32 O ATOM 108 CB LEU A 44 -1.077 -8.652 -1.073 1.00 12.14 C ATOM 109 CG LEU A 44 -0.988 -8.521 0.448 1.00 13.23 C ATOM 110 CD1 LEU A 44 -2.092 -7.615 0.971 1.00 11.14 C ATOM 111 CD2 LEU A 44 -1.063 -9.891 1.107 1.00 40.50 C ATOM 0 H LEU A 44 1.255 -7.890 -1.344 1.00 23.11 H new ATOM 0 HA LEU A 44 0.170 -10.401 -1.121 1.00 23.25 H new ATOM 0 HB2 LEU A 44 -1.028 -7.653 -1.507 1.00 12.14 H new ATOM 0 HB3 LEU A 44 -2.055 -9.061 -1.326 1.00 12.14 H new ATOM 0 HG LEU A 44 -0.027 -8.071 0.699 1.00 13.23 H new ATOM 0 HD11 LEU A 44 -2.013 -7.534 2.055 1.00 11.14 H new ATOM 0 HD12 LEU A 44 -1.993 -6.626 0.525 1.00 11.14 H new ATOM 0 HD13 LEU A 44 -3.063 -8.036 0.709 1.00 11.14 H new ATOM 0 HD21 LEU A 44 -0.998 -9.778 2.189 1.00 40.50 H new ATOM 0 HD22 LEU A 44 -2.008 -10.368 0.848 1.00 40.50 H new ATOM 0 HD23 LEU A 44 -0.236 -10.509 0.756 1.00 40.50 H new ATOM 123 N CYS A 45 -0.347 -9.102 -4.100 1.00 13.15 N ATOM 124 CA CYS A 45 -0.764 -9.417 -5.461 1.00 54.34 C ATOM 125 C CYS A 45 0.192 -10.414 -6.106 1.00 61.51 C ATOM 126 O CYS A 45 -0.234 -11.342 -6.793 1.00 53.34 O ATOM 127 CB CYS A 45 -0.834 -8.142 -6.303 1.00 53.31 C ATOM 128 SG CYS A 45 -2.412 -7.267 -6.188 1.00 55.13 S ATOM 0 H CYS A 45 0.050 -8.169 -3.985 1.00 13.15 H new ATOM 0 HA CYS A 45 -1.755 -9.869 -5.415 1.00 54.34 H new ATOM 0 HB2 CYS A 45 -0.034 -7.470 -5.992 1.00 53.31 H new ATOM 0 HB3 CYS A 45 -0.648 -8.398 -7.346 1.00 53.31 H new ATOM 0 HG CYS A 45 -2.373 -6.202 -6.932 1.00 55.13 H new ATOM 134 N GLU A 46 1.487 -10.216 -5.880 1.00 41.21 N ATOM 135 CA GLU A 46 2.504 -11.097 -6.442 1.00 32.43 C ATOM 136 C GLU A 46 2.242 -12.549 -6.050 1.00 54.14 C ATOM 137 O GLU A 46 2.650 -13.475 -6.751 1.00 32.50 O ATOM 138 CB GLU A 46 3.896 -10.674 -5.968 1.00 52.45 C ATOM 139 CG GLU A 46 4.454 -11.549 -4.859 1.00 65.25 C ATOM 140 CD GLU A 46 5.589 -10.883 -4.105 1.00 52.24 C ATOM 141 OE1 GLU A 46 5.956 -11.382 -3.021 1.00 74.35 O ATOM 142 OE2 GLU A 46 6.110 -9.861 -4.600 1.00 73.23 O ATOM 0 H GLU A 46 1.856 -9.454 -5.312 1.00 41.21 H new ATOM 0 HA GLU A 46 2.458 -11.017 -7.528 1.00 32.43 H new ATOM 0 HB2 GLU A 46 4.581 -10.696 -6.816 1.00 52.45 H new ATOM 0 HB3 GLU A 46 3.854 -9.642 -5.619 1.00 52.45 H new ATOM 0 HG2 GLU A 46 3.655 -11.797 -4.160 1.00 65.25 H new ATOM 0 HG3 GLU A 46 4.808 -12.488 -5.285 1.00 65.25 H new ATOM 149 N TYR A 47 1.559 -12.738 -4.927 1.00 32.21 N ATOM 150 CA TYR A 47 1.244 -14.076 -4.440 1.00 24.12 C ATOM 151 C TYR A 47 -0.109 -14.544 -4.967 1.00 1.32 C ATOM 152 O TYR A 47 -0.333 -15.738 -5.162 1.00 4.53 O ATOM 153 CB TYR A 47 1.244 -14.098 -2.910 1.00 53.24 C ATOM 154 CG TYR A 47 2.547 -14.575 -2.311 1.00 21.30 C ATOM 155 CD1 TYR A 47 3.757 -14.340 -2.952 1.00 0.21 C ATOM 156 CD2 TYR A 47 2.569 -15.261 -1.103 1.00 35.42 C ATOM 157 CE1 TYR A 47 4.950 -14.775 -2.408 1.00 70.02 C ATOM 158 CE2 TYR A 47 3.757 -15.699 -0.551 1.00 31.11 C ATOM 159 CZ TYR A 47 4.945 -15.454 -1.208 1.00 11.15 C ATOM 160 OH TYR A 47 6.131 -15.888 -0.662 1.00 3.11 O ATOM 0 H TYR A 47 1.213 -11.982 -4.337 1.00 32.21 H new ATOM 0 HA TYR A 47 2.011 -14.758 -4.807 1.00 24.12 H new ATOM 0 HB2 TYR A 47 1.030 -13.095 -2.541 1.00 53.24 H new ATOM 0 HB3 TYR A 47 0.437 -14.744 -2.564 1.00 53.24 H new ATOM 0 HD1 TYR A 47 3.765 -13.808 -3.892 1.00 0.21 H new ATOM 0 HD2 TYR A 47 1.641 -15.455 -0.586 1.00 35.42 H new ATOM 0 HE1 TYR A 47 5.882 -14.584 -2.920 1.00 70.02 H new ATOM 0 HE2 TYR A 47 3.756 -16.230 0.389 1.00 31.11 H new ATOM 0 HH TYR A 47 5.952 -16.347 0.185 1.00 3.11 H new ATOM 170 N ASN A 48 -1.008 -13.592 -5.196 1.00 31.11 N ATOM 171 CA ASN A 48 -2.340 -13.905 -5.701 1.00 12.04 C ATOM 172 C ASN A 48 -2.374 -13.840 -7.225 1.00 4.25 C ATOM 173 O ASN A 48 -3.437 -13.934 -7.838 1.00 11.04 O ATOM 174 CB ASN A 48 -3.370 -12.937 -5.115 1.00 34.32 C ATOM 175 CG ASN A 48 -3.431 -13.004 -3.601 1.00 2.10 C ATOM 176 OD1 ASN A 48 -3.428 -11.976 -2.923 1.00 24.42 O ATOM 177 ND2 ASN A 48 -3.486 -14.217 -3.064 1.00 70.20 N ATOM 0 H ASN A 48 -0.838 -12.598 -5.040 1.00 31.11 H new ATOM 0 HA ASN A 48 -2.589 -14.921 -5.393 1.00 12.04 H new ATOM 0 HB2 ASN A 48 -3.124 -11.920 -5.421 1.00 34.32 H new ATOM 0 HB3 ASN A 48 -4.354 -13.165 -5.526 1.00 34.32 H new ATOM 0 HD21 ASN A 48 -3.528 -14.325 -2.051 1.00 70.20 H new ATOM 0 HD22 ASN A 48 -3.486 -15.041 -3.665 1.00 70.20 H new ATOM 184 N VAL A 49 -1.202 -13.678 -7.830 1.00 65.54 N ATOM 185 CA VAL A 49 -1.096 -13.602 -9.283 1.00 24.44 C ATOM 186 C VAL A 49 -0.126 -14.650 -9.819 1.00 11.25 C ATOM 187 O VAL A 49 -0.365 -15.256 -10.863 1.00 34.20 O ATOM 188 CB VAL A 49 -0.630 -12.207 -9.739 1.00 54.11 C ATOM 189 CG1 VAL A 49 -0.423 -12.180 -11.246 1.00 4.53 C ATOM 190 CG2 VAL A 49 -1.633 -11.145 -9.311 1.00 65.45 C ATOM 0 H VAL A 49 -0.313 -13.597 -7.337 1.00 65.54 H new ATOM 0 HA VAL A 49 -2.091 -13.794 -9.684 1.00 24.44 H new ATOM 0 HB VAL A 49 0.325 -11.987 -9.261 1.00 54.11 H new ATOM 0 HG11 VAL A 49 -0.094 -11.186 -11.550 1.00 4.53 H new ATOM 0 HG12 VAL A 49 0.334 -12.914 -11.522 1.00 4.53 H new ATOM 0 HG13 VAL A 49 -1.361 -12.421 -11.746 1.00 4.53 H new ATOM 0 HG21 VAL A 49 -1.288 -10.165 -9.641 1.00 65.45 H new ATOM 0 HG22 VAL A 49 -2.603 -11.359 -9.760 1.00 65.45 H new ATOM 0 HG23 VAL A 49 -1.727 -11.150 -8.225 1.00 65.45 H new ATOM 200 N PHE A 50 0.970 -14.858 -9.096 1.00 73.32 N ATOM 201 CA PHE A 50 1.977 -15.833 -9.499 1.00 50.21 C ATOM 202 C PHE A 50 1.984 -17.030 -8.553 1.00 60.34 C ATOM 203 O PHE A 50 2.297 -18.151 -8.955 1.00 65.33 O ATOM 204 CB PHE A 50 3.362 -15.184 -9.528 1.00 42.34 C ATOM 205 CG PHE A 50 3.430 -13.953 -10.388 1.00 34.45 C ATOM 206 CD1 PHE A 50 2.992 -12.731 -9.905 1.00 1.52 C ATOM 207 CD2 PHE A 50 3.931 -14.020 -11.677 1.00 50.34 C ATOM 208 CE1 PHE A 50 3.052 -11.597 -10.694 1.00 24.34 C ATOM 209 CE2 PHE A 50 3.994 -12.890 -12.471 1.00 1.42 C ATOM 210 CZ PHE A 50 3.555 -11.677 -11.978 1.00 1.43 C ATOM 0 H PHE A 50 1.183 -14.365 -8.229 1.00 73.32 H new ATOM 0 HA PHE A 50 1.727 -16.185 -10.500 1.00 50.21 H new ATOM 0 HB2 PHE A 50 3.654 -14.923 -8.511 1.00 42.34 H new ATOM 0 HB3 PHE A 50 4.088 -15.912 -9.891 1.00 42.34 H new ATOM 0 HD1 PHE A 50 2.599 -12.663 -8.901 1.00 1.52 H new ATOM 0 HD2 PHE A 50 4.277 -14.966 -12.067 1.00 50.34 H new ATOM 0 HE1 PHE A 50 2.706 -10.650 -10.307 1.00 24.34 H new ATOM 0 HE2 PHE A 50 4.386 -12.956 -13.475 1.00 1.42 H new ATOM 0 HZ PHE A 50 3.605 -10.792 -12.595 1.00 1.43 H new ATOM 220 N HIS A 51 1.637 -16.784 -7.294 1.00 73.31 N ATOM 221 CA HIS A 51 1.603 -17.842 -6.290 1.00 13.31 C ATOM 222 C HIS A 51 0.174 -18.326 -6.059 1.00 3.44 C ATOM 223 O HIS A 51 -0.131 -18.916 -5.024 1.00 21.43 O ATOM 224 CB HIS A 51 2.205 -17.345 -4.975 1.00 75.01 C ATOM 225 CG HIS A 51 2.993 -18.389 -4.245 1.00 40.53 C ATOM 226 ND1 HIS A 51 4.312 -18.672 -4.531 1.00 0.33 N ATOM 227 CD2 HIS A 51 2.642 -19.218 -3.235 1.00 11.22 C ATOM 228 CE1 HIS A 51 4.738 -19.631 -3.729 1.00 34.24 C ATOM 229 NE2 HIS A 51 3.743 -19.980 -2.932 1.00 43.01 N ATOM 0 H HIS A 51 1.375 -15.862 -6.945 1.00 73.31 H new ATOM 0 HA HIS A 51 2.196 -18.679 -6.659 1.00 13.31 H new ATOM 0 HB2 HIS A 51 2.851 -16.491 -5.180 1.00 75.01 H new ATOM 0 HB3 HIS A 51 1.402 -16.989 -4.329 1.00 75.01 H new ATOM 0 HD2 HIS A 51 1.675 -19.271 -2.756 1.00 11.22 H new ATOM 0 HE1 HIS A 51 5.730 -20.057 -3.725 1.00 34.24 H new ATOM 0 HE2 HIS A 51 3.786 -20.699 -2.209 1.00 43.01 H new ATOM 237 N ASN A 52 -0.697 -18.070 -7.029 1.00 45.35 N ATOM 238 CA ASN A 52 -2.093 -18.478 -6.931 1.00 31.03 C ATOM 239 C ASN A 52 -2.620 -18.947 -8.284 1.00 23.25 C ATOM 240 O ASN A 52 -2.028 -18.663 -9.325 1.00 52.03 O ATOM 241 CB ASN A 52 -2.949 -17.321 -6.411 1.00 41.01 C ATOM 242 CG ASN A 52 -4.381 -17.739 -6.136 1.00 44.23 C ATOM 243 OD1 ASN A 52 -4.630 -18.799 -5.562 1.00 13.42 O ATOM 244 ND2 ASN A 52 -5.329 -16.905 -6.547 1.00 32.11 N ATOM 0 H ASN A 52 -0.460 -17.581 -7.893 1.00 45.35 H new ATOM 0 HA ASN A 52 -2.153 -19.310 -6.230 1.00 31.03 H new ATOM 0 HB2 ASN A 52 -2.506 -16.928 -5.496 1.00 41.01 H new ATOM 0 HB3 ASN A 52 -2.943 -16.512 -7.141 1.00 41.01 H new ATOM 0 HD21 ASN A 52 -6.311 -17.132 -6.391 1.00 32.11 H new ATOM 0 HD22 ASN A 52 -5.075 -16.037 -7.019 1.00 32.11 H new ATOM 251 N LYS A 53 -3.736 -19.667 -8.260 1.00 72.12 N ATOM 252 CA LYS A 53 -4.345 -20.175 -9.484 1.00 34.02 C ATOM 253 C LYS A 53 -5.864 -20.049 -9.428 1.00 75.21 C ATOM 254 O LYS A 53 -6.411 -19.371 -8.557 1.00 43.24 O ATOM 255 CB LYS A 53 -3.952 -21.637 -9.705 1.00 22.31 C ATOM 256 CG LYS A 53 -4.672 -22.607 -8.784 1.00 53.02 C ATOM 257 CD LYS A 53 -3.698 -23.540 -8.084 1.00 52.15 C ATOM 258 CE LYS A 53 -2.915 -22.816 -7.000 1.00 34.45 C ATOM 259 NZ LYS A 53 -3.499 -23.045 -5.649 1.00 2.14 N ATOM 0 H LYS A 53 -4.238 -19.912 -7.406 1.00 72.12 H new ATOM 0 HA LYS A 53 -3.978 -19.577 -10.318 1.00 34.02 H new ATOM 0 HB2 LYS A 53 -4.162 -21.908 -10.740 1.00 22.31 H new ATOM 0 HB3 LYS A 53 -2.877 -21.741 -9.560 1.00 22.31 H new ATOM 0 HG2 LYS A 53 -5.241 -22.049 -8.040 1.00 53.02 H new ATOM 0 HG3 LYS A 53 -5.388 -23.193 -9.360 1.00 53.02 H new ATOM 0 HD2 LYS A 53 -4.244 -24.375 -7.644 1.00 52.15 H new ATOM 0 HD3 LYS A 53 -3.007 -23.961 -8.814 1.00 52.15 H new ATOM 0 HE2 LYS A 53 -1.880 -23.156 -7.011 1.00 34.45 H new ATOM 0 HE3 LYS A 53 -2.901 -21.747 -7.214 1.00 34.45 H new ATOM 0 HZ1 LYS A 53 -2.938 -22.535 -4.937 1.00 2.14 H new ATOM 0 HZ2 LYS A 53 -4.479 -22.697 -5.631 1.00 2.14 H new ATOM 0 HZ3 LYS A 53 -3.489 -24.063 -5.434 1.00 2.14 H new ATOM 273 N THR A 54 -6.543 -20.709 -10.362 1.00 12.40 N ATOM 274 CA THR A 54 -7.999 -20.671 -10.419 1.00 0.32 C ATOM 275 C THR A 54 -8.507 -19.239 -10.548 1.00 71.40 C ATOM 276 O THR A 54 -9.121 -18.702 -9.626 1.00 33.41 O ATOM 277 CB THR A 54 -8.627 -21.316 -9.169 1.00 1.52 C ATOM 278 OG1 THR A 54 -8.110 -22.638 -8.988 1.00 23.44 O ATOM 279 CG2 THR A 54 -10.142 -21.370 -9.291 1.00 72.34 C ATOM 0 H THR A 54 -6.107 -21.276 -11.089 1.00 12.40 H new ATOM 0 HA THR A 54 -8.296 -21.240 -11.300 1.00 0.32 H new ATOM 0 HB THR A 54 -8.370 -20.705 -8.304 1.00 1.52 H new ATOM 0 HG1 THR A 54 -8.513 -23.040 -8.190 1.00 23.44 H new ATOM 0 HG21 THR A 54 -10.563 -21.829 -8.397 1.00 72.34 H new ATOM 0 HG22 THR A 54 -10.535 -20.359 -9.399 1.00 72.34 H new ATOM 0 HG23 THR A 54 -10.416 -21.960 -10.165 1.00 72.34 H new ATOM 287 N PHE A 55 -8.248 -18.626 -11.698 1.00 40.01 N ATOM 288 CA PHE A 55 -8.679 -17.256 -11.948 1.00 14.43 C ATOM 289 C PHE A 55 -10.149 -17.214 -12.357 1.00 2.12 C ATOM 290 O PHE A 55 -10.586 -17.978 -13.216 1.00 62.43 O ATOM 291 CB PHE A 55 -7.816 -16.617 -13.038 1.00 74.43 C ATOM 292 CG PHE A 55 -6.539 -16.021 -12.520 1.00 30.33 C ATOM 293 CD1 PHE A 55 -6.008 -14.879 -13.097 1.00 23.14 C ATOM 294 CD2 PHE A 55 -5.869 -16.604 -11.456 1.00 13.55 C ATOM 295 CE1 PHE A 55 -4.833 -14.328 -12.622 1.00 4.35 C ATOM 296 CE2 PHE A 55 -4.694 -16.056 -10.976 1.00 72.50 C ATOM 297 CZ PHE A 55 -4.175 -14.918 -11.560 1.00 45.15 C ATOM 0 H PHE A 55 -7.742 -19.057 -12.472 1.00 40.01 H new ATOM 0 HA PHE A 55 -8.561 -16.691 -11.024 1.00 14.43 H new ATOM 0 HB2 PHE A 55 -7.577 -17.370 -13.789 1.00 74.43 H new ATOM 0 HB3 PHE A 55 -8.394 -15.840 -13.538 1.00 74.43 H new ATOM 0 HD1 PHE A 55 -6.518 -14.414 -13.928 1.00 23.14 H new ATOM 0 HD2 PHE A 55 -6.269 -17.496 -10.997 1.00 13.55 H new ATOM 0 HE1 PHE A 55 -4.430 -13.437 -13.080 1.00 4.35 H new ATOM 0 HE2 PHE A 55 -4.182 -16.518 -10.145 1.00 72.50 H new ATOM 0 HZ PHE A 55 -3.256 -14.490 -11.187 1.00 45.15 H new ATOM 307 N GLU A 56 -10.905 -16.316 -11.734 1.00 12.42 N ATOM 308 CA GLU A 56 -12.326 -16.175 -12.032 1.00 64.31 C ATOM 309 C GLU A 56 -12.756 -14.713 -11.956 1.00 22.22 C ATOM 310 O GLU A 56 -11.944 -13.829 -11.678 1.00 34.14 O ATOM 311 CB GLU A 56 -13.159 -17.015 -11.061 1.00 43.32 C ATOM 312 CG GLU A 56 -12.666 -18.445 -10.915 1.00 40.44 C ATOM 313 CD GLU A 56 -13.558 -19.281 -10.019 1.00 12.44 C ATOM 314 OE1 GLU A 56 -13.253 -19.388 -8.812 1.00 44.43 O ATOM 315 OE2 GLU A 56 -14.561 -19.828 -10.522 1.00 52.32 O ATOM 0 H GLU A 56 -10.558 -15.675 -11.020 1.00 12.42 H new ATOM 0 HA GLU A 56 -12.495 -16.532 -13.048 1.00 64.31 H new ATOM 0 HB2 GLU A 56 -13.153 -16.536 -10.082 1.00 43.32 H new ATOM 0 HB3 GLU A 56 -14.194 -17.030 -11.402 1.00 43.32 H new ATOM 0 HG2 GLU A 56 -12.610 -18.908 -11.900 1.00 40.44 H new ATOM 0 HG3 GLU A 56 -11.655 -18.437 -10.509 1.00 40.44 H new ATOM 322 N LEU A 57 -14.037 -14.466 -12.205 1.00 41.13 N ATOM 323 CA LEU A 57 -14.576 -13.111 -12.166 1.00 35.12 C ATOM 324 C LEU A 57 -13.968 -12.316 -11.015 1.00 42.12 C ATOM 325 O LEU A 57 -13.435 -12.874 -10.056 1.00 33.13 O ATOM 326 CB LEU A 57 -16.099 -13.151 -12.024 1.00 30.43 C ATOM 327 CG LEU A 57 -16.635 -13.395 -10.613 1.00 12.14 C ATOM 328 CD1 LEU A 57 -18.155 -13.343 -10.603 1.00 31.51 C ATOM 329 CD2 LEU A 57 -16.142 -14.731 -10.078 1.00 25.23 C ATOM 0 H LEU A 57 -14.722 -15.186 -12.436 1.00 41.13 H new ATOM 0 HA LEU A 57 -14.317 -12.616 -13.102 1.00 35.12 H new ATOM 0 HB2 LEU A 57 -16.503 -12.205 -12.386 1.00 30.43 H new ATOM 0 HB3 LEU A 57 -16.484 -13.933 -12.678 1.00 30.43 H new ATOM 0 HG LEU A 57 -16.260 -12.605 -9.962 1.00 12.14 H new ATOM 0 HD11 LEU A 57 -18.518 -13.519 -9.591 1.00 31.51 H new ATOM 0 HD12 LEU A 57 -18.488 -12.362 -10.943 1.00 31.51 H new ATOM 0 HD13 LEU A 57 -18.550 -14.111 -11.269 1.00 31.51 H new ATOM 0 HD21 LEU A 57 -16.534 -14.887 -9.073 1.00 25.23 H new ATOM 0 HD22 LEU A 57 -16.486 -15.534 -10.730 1.00 25.23 H new ATOM 0 HD23 LEU A 57 -15.052 -14.731 -10.047 1.00 25.23 H new ATOM 341 N PRO A 58 -14.049 -10.980 -11.110 1.00 72.53 N ATOM 342 CA PRO A 58 -13.514 -10.080 -10.085 1.00 12.21 C ATOM 343 C PRO A 58 -14.317 -10.134 -8.789 1.00 63.54 C ATOM 344 O PRO A 58 -14.472 -9.126 -8.101 1.00 42.53 O ATOM 345 CB PRO A 58 -13.634 -8.697 -10.730 1.00 41.11 C ATOM 346 CG PRO A 58 -14.742 -8.834 -11.717 1.00 5.21 C ATOM 347 CD PRO A 58 -14.670 -10.247 -12.226 1.00 12.11 C ATOM 0 HA PRO A 58 -12.496 -10.346 -9.800 1.00 12.21 H new ATOM 0 HB2 PRO A 58 -13.858 -7.932 -9.987 1.00 41.11 H new ATOM 0 HB3 PRO A 58 -12.704 -8.405 -11.217 1.00 41.11 H new ATOM 0 HG2 PRO A 58 -15.707 -8.636 -11.251 1.00 5.21 H new ATOM 0 HG3 PRO A 58 -14.629 -8.119 -12.532 1.00 5.21 H new ATOM 0 HD2 PRO A 58 -15.659 -10.639 -12.464 1.00 12.11 H new ATOM 0 HD3 PRO A 58 -14.072 -10.317 -13.135 1.00 12.11 H new ATOM 355 N ARG A 59 -14.824 -11.318 -8.463 1.00 33.52 N ATOM 356 CA ARG A 59 -15.612 -11.504 -7.250 1.00 4.22 C ATOM 357 C ARG A 59 -15.532 -12.949 -6.765 1.00 41.44 C ATOM 358 O ARG A 59 -16.542 -13.649 -6.701 1.00 10.42 O ATOM 359 CB ARG A 59 -17.071 -11.118 -7.499 1.00 63.14 C ATOM 360 CG ARG A 59 -17.331 -9.624 -7.401 1.00 50.24 C ATOM 361 CD ARG A 59 -17.447 -8.987 -8.778 1.00 31.25 C ATOM 362 NE ARG A 59 -18.469 -7.944 -8.814 1.00 22.24 N ATOM 363 CZ ARG A 59 -18.294 -6.726 -8.313 1.00 62.31 C ATOM 364 NH1 ARG A 59 -17.143 -6.400 -7.742 1.00 2.04 N ATOM 365 NH2 ARG A 59 -19.271 -5.832 -8.384 1.00 51.32 N ATOM 0 H ARG A 59 -14.703 -12.163 -9.021 1.00 33.52 H new ATOM 0 HA ARG A 59 -15.199 -10.856 -6.477 1.00 4.22 H new ATOM 0 HB2 ARG A 59 -17.366 -11.465 -8.489 1.00 63.14 H new ATOM 0 HB3 ARG A 59 -17.703 -11.636 -6.778 1.00 63.14 H new ATOM 0 HG2 ARG A 59 -18.249 -9.449 -6.840 1.00 50.24 H new ATOM 0 HG3 ARG A 59 -16.522 -9.148 -6.846 1.00 50.24 H new ATOM 0 HD2 ARG A 59 -16.485 -8.562 -9.063 1.00 31.25 H new ATOM 0 HD3 ARG A 59 -17.686 -9.755 -9.514 1.00 31.25 H new ATOM 0 HE ARG A 59 -19.366 -8.163 -9.247 1.00 22.24 H new ATOM 0 HH11 ARG A 59 -16.389 -7.085 -7.687 1.00 2.04 H new ATOM 0 HH12 ARG A 59 -17.011 -5.464 -7.358 1.00 2.04 H new ATOM 0 HH21 ARG A 59 -20.158 -6.079 -8.823 1.00 51.32 H new ATOM 0 HH22 ARG A 59 -19.136 -4.897 -7.999 1.00 51.32 H new ATOM 379 N ALA A 60 -14.324 -13.388 -6.427 1.00 33.02 N ATOM 380 CA ALA A 60 -14.113 -14.748 -5.947 1.00 60.22 C ATOM 381 C ALA A 60 -12.627 -15.082 -5.881 1.00 24.21 C ATOM 382 O ALA A 60 -11.989 -14.914 -4.842 1.00 4.45 O ATOM 383 CB ALA A 60 -14.840 -15.742 -6.841 1.00 42.11 C ATOM 0 H ALA A 60 -13.477 -12.822 -6.477 1.00 33.02 H new ATOM 0 HA ALA A 60 -14.520 -14.818 -4.938 1.00 60.22 H new ATOM 0 HB1 ALA A 60 -14.674 -16.754 -6.471 1.00 42.11 H new ATOM 0 HB2 ALA A 60 -15.908 -15.524 -6.834 1.00 42.11 H new ATOM 0 HB3 ALA A 60 -14.460 -15.661 -7.859 1.00 42.11 H new ATOM 389 N ARG A 61 -12.081 -15.557 -6.996 1.00 32.11 N ATOM 390 CA ARG A 61 -10.670 -15.917 -7.063 1.00 41.31 C ATOM 391 C ARG A 61 -10.239 -16.664 -5.805 1.00 22.33 C ATOM 392 O ARG A 61 -9.737 -16.064 -4.854 1.00 43.15 O ATOM 393 CB ARG A 61 -9.811 -14.664 -7.245 1.00 23.14 C ATOM 394 CG ARG A 61 -10.214 -13.817 -8.440 1.00 15.50 C ATOM 395 CD ARG A 61 -9.015 -13.110 -9.052 1.00 52.04 C ATOM 396 NE ARG A 61 -8.900 -13.369 -10.485 1.00 54.21 N ATOM 397 CZ ARG A 61 -8.317 -12.534 -11.338 1.00 71.22 C ATOM 398 NH1 ARG A 61 -7.798 -11.394 -10.905 1.00 51.30 N ATOM 399 NH2 ARG A 61 -8.252 -12.840 -12.628 1.00 23.23 N ATOM 0 H ARG A 61 -12.595 -15.701 -7.865 1.00 32.11 H new ATOM 0 HA ARG A 61 -10.529 -16.574 -7.921 1.00 41.31 H new ATOM 0 HB2 ARG A 61 -9.874 -14.056 -6.342 1.00 23.14 H new ATOM 0 HB3 ARG A 61 -8.768 -14.962 -7.357 1.00 23.14 H new ATOM 0 HG2 ARG A 61 -10.688 -14.448 -9.192 1.00 15.50 H new ATOM 0 HG3 ARG A 61 -10.954 -13.079 -8.131 1.00 15.50 H new ATOM 0 HD2 ARG A 61 -9.102 -12.037 -8.883 1.00 52.04 H new ATOM 0 HD3 ARG A 61 -8.105 -13.439 -8.550 1.00 52.04 H new ATOM 0 HE ARG A 61 -9.289 -14.238 -10.851 1.00 54.21 H new ATOM 0 HH11 ARG A 61 -7.846 -11.156 -9.914 1.00 51.30 H new ATOM 0 HH12 ARG A 61 -7.351 -10.755 -11.562 1.00 51.30 H new ATOM 0 HH21 ARG A 61 -8.650 -13.717 -12.965 1.00 23.23 H new ATOM 0 HH22 ARG A 61 -7.804 -12.198 -13.282 1.00 23.23 H new ATOM 413 N VAL A 62 -10.439 -17.978 -5.805 1.00 70.54 N ATOM 414 CA VAL A 62 -10.071 -18.808 -4.665 1.00 22.53 C ATOM 415 C VAL A 62 -8.598 -18.636 -4.312 1.00 44.22 C ATOM 416 O VAL A 62 -7.748 -18.515 -5.194 1.00 32.22 O ATOM 417 CB VAL A 62 -10.350 -20.298 -4.941 1.00 11.21 C ATOM 418 CG1 VAL A 62 -11.757 -20.485 -5.487 1.00 53.02 C ATOM 419 CG2 VAL A 62 -9.316 -20.864 -5.903 1.00 13.05 C ATOM 0 H VAL A 62 -10.854 -18.491 -6.583 1.00 70.54 H new ATOM 0 HA VAL A 62 -10.684 -18.480 -3.825 1.00 22.53 H new ATOM 0 HB VAL A 62 -10.275 -20.844 -4.001 1.00 11.21 H new ATOM 0 HG11 VAL A 62 -11.936 -21.543 -5.676 1.00 53.02 H new ATOM 0 HG12 VAL A 62 -12.481 -20.119 -4.760 1.00 53.02 H new ATOM 0 HG13 VAL A 62 -11.863 -19.927 -6.417 1.00 53.02 H new ATOM 0 HG21 VAL A 62 -9.528 -21.917 -6.087 1.00 13.05 H new ATOM 0 HG22 VAL A 62 -9.356 -20.316 -6.844 1.00 13.05 H new ATOM 0 HG23 VAL A 62 -8.322 -20.765 -5.468 1.00 13.05 H new ATOM 429 N ASN A 63 -8.302 -18.626 -3.016 1.00 52.54 N ATOM 430 CA ASN A 63 -6.931 -18.468 -2.546 1.00 44.55 C ATOM 431 C ASN A 63 -6.219 -19.816 -2.482 1.00 41.54 C ATOM 432 O ASN A 63 -6.853 -20.858 -2.319 1.00 31.52 O ATOM 433 CB ASN A 63 -6.915 -17.804 -1.168 1.00 10.10 C ATOM 434 CG ASN A 63 -7.476 -18.706 -0.086 1.00 14.33 C ATOM 435 OD1 ASN A 63 -8.674 -18.680 0.200 1.00 62.44 O ATOM 436 ND2 ASN A 63 -6.611 -19.509 0.523 1.00 53.51 N ATOM 0 H ASN A 63 -8.994 -18.725 -2.273 1.00 52.54 H new ATOM 0 HA ASN A 63 -6.402 -17.831 -3.255 1.00 44.55 H new ATOM 0 HB2 ASN A 63 -5.892 -17.528 -0.913 1.00 10.10 H new ATOM 0 HB3 ASN A 63 -7.495 -16.882 -1.205 1.00 10.10 H new ATOM 0 HD21 ASN A 63 -6.930 -20.138 1.260 1.00 53.51 H new ATOM 0 HD22 ASN A 63 -5.627 -19.497 0.254 1.00 53.51 H new ATOM 443 N THR A 64 -4.896 -19.787 -2.612 1.00 30.03 N ATOM 444 CA THR A 64 -4.098 -21.005 -2.569 1.00 65.41 C ATOM 445 C THR A 64 -4.387 -21.809 -1.306 1.00 50.33 C ATOM 446 O THR A 64 -4.848 -22.949 -1.375 1.00 43.43 O ATOM 447 CB THR A 64 -2.591 -20.692 -2.630 1.00 44.12 C ATOM 448 OG1 THR A 64 -1.842 -21.906 -2.757 1.00 74.24 O ATOM 449 CG2 THR A 64 -2.143 -19.942 -1.384 1.00 61.55 C ATOM 0 H THR A 64 -4.355 -18.933 -2.748 1.00 30.03 H new ATOM 0 HA THR A 64 -4.375 -21.594 -3.443 1.00 65.41 H new ATOM 0 HB THR A 64 -2.409 -20.061 -3.500 1.00 44.12 H new ATOM 0 HG1 THR A 64 -0.885 -21.697 -2.797 1.00 74.24 H new ATOM 0 HG21 THR A 64 -1.075 -19.732 -1.450 1.00 61.55 H new ATOM 0 HG22 THR A 64 -2.693 -19.004 -1.306 1.00 61.55 H new ATOM 0 HG23 THR A 64 -2.339 -20.552 -0.502 1.00 61.55 H new TER 457 THR A 64