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= -0.314 X(o=-0.31,f=-0.25) USER MOD Single : A 51 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.014) USER MOD Single : A 52 ASN : amide:sc= -0.385 X(o=-0.38,f=-0.17) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.329 X(o=-0.33,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.472 -0.080 0.687 1.00 3.42 N ATOM 2 CA ILE A 38 2.161 -0.075 -0.598 1.00 34.24 C ATOM 3 C ILE A 38 2.925 -1.376 -0.816 1.00 63.30 C ATOM 4 O ILE A 38 2.561 -2.186 -1.668 1.00 24.52 O ATOM 5 CB ILE A 38 3.141 1.108 -0.707 1.00 73.31 C ATOM 6 CG1 ILE A 38 2.401 2.432 -0.503 1.00 23.44 C ATOM 7 CG2 ILE A 38 3.843 1.090 -2.056 1.00 44.24 C ATOM 8 CD1 ILE A 38 1.288 2.662 -1.501 1.00 3.54 C ATOM 0 HA ILE A 38 1.395 0.027 -1.367 1.00 34.24 H new ATOM 0 HB ILE A 38 3.894 1.011 0.075 1.00 73.31 H new ATOM 0 HG12 ILE A 38 1.985 2.455 0.504 1.00 23.44 H new ATOM 0 HG13 ILE A 38 3.115 3.253 -0.572 1.00 23.44 H new ATOM 0 HG21 ILE A 38 4.532 1.932 -2.119 1.00 44.24 H new ATOM 0 HG22 ILE A 38 4.398 0.158 -2.165 1.00 44.24 H new ATOM 0 HG23 ILE A 38 3.103 1.167 -2.852 1.00 44.24 H new ATOM 0 HD11 ILE A 38 0.808 3.619 -1.296 1.00 3.54 H new ATOM 0 HD12 ILE A 38 1.700 2.671 -2.510 1.00 3.54 H new ATOM 0 HD13 ILE A 38 0.553 1.862 -1.417 1.00 3.54 H new ATOM 20 N ALA A 39 3.986 -1.570 -0.039 1.00 61.43 N ATOM 21 CA ALA A 39 4.800 -2.775 -0.145 1.00 1.11 C ATOM 22 C ALA A 39 3.993 -4.016 0.219 1.00 22.53 C ATOM 23 O ALA A 39 4.305 -5.122 -0.224 1.00 33.44 O ATOM 24 CB ALA A 39 6.029 -2.661 0.746 1.00 75.43 C ATOM 0 H ALA A 39 4.302 -0.909 0.670 1.00 61.43 H new ATOM 0 HA ALA A 39 5.124 -2.876 -1.181 1.00 1.11 H new ATOM 0 HB1 ALA A 39 6.628 -3.567 0.657 1.00 75.43 H new ATOM 0 HB2 ALA A 39 6.624 -1.801 0.437 1.00 75.43 H new ATOM 0 HB3 ALA A 39 5.716 -2.533 1.782 1.00 75.43 H new ATOM 30 N ILE A 40 2.957 -3.826 1.028 1.00 34.34 N ATOM 31 CA ILE A 40 2.105 -4.931 1.451 1.00 24.52 C ATOM 32 C ILE A 40 1.246 -5.436 0.297 1.00 64.51 C ATOM 33 O ILE A 40 1.374 -6.584 -0.131 1.00 24.41 O ATOM 34 CB ILE A 40 1.188 -4.521 2.618 1.00 53.11 C ATOM 35 CG1 ILE A 40 2.014 -4.266 3.880 1.00 21.12 C ATOM 36 CG2 ILE A 40 0.141 -5.595 2.872 1.00 73.14 C ATOM 37 CD1 ILE A 40 2.695 -2.915 3.894 1.00 34.24 C ATOM 0 H ILE A 40 2.687 -2.917 1.404 1.00 34.34 H new ATOM 0 HA ILE A 40 2.767 -5.730 1.784 1.00 24.52 H new ATOM 0 HB ILE A 40 0.675 -3.597 2.350 1.00 53.11 H new ATOM 0 HG12 ILE A 40 1.364 -4.345 4.752 1.00 21.12 H new ATOM 0 HG13 ILE A 40 2.770 -5.046 3.973 1.00 21.12 H new ATOM 0 HG21 ILE A 40 -0.499 -5.290 3.700 1.00 73.14 H new ATOM 0 HG22 ILE A 40 -0.465 -5.732 1.976 1.00 73.14 H new ATOM 0 HG23 ILE A 40 0.636 -6.533 3.122 1.00 73.14 H new ATOM 0 HD11 ILE A 40 3.262 -2.803 4.818 1.00 34.24 H new ATOM 0 HD12 ILE A 40 3.370 -2.839 3.042 1.00 34.24 H new ATOM 0 HD13 ILE A 40 1.943 -2.128 3.832 1.00 34.24 H new ATOM 49 N LEU A 41 0.372 -4.572 -0.205 1.00 13.44 N ATOM 50 CA LEU A 41 -0.508 -4.929 -1.312 1.00 14.41 C ATOM 51 C LEU A 41 0.299 -5.349 -2.536 1.00 23.13 C ATOM 52 O LEU A 41 -0.179 -6.109 -3.376 1.00 75.03 O ATOM 53 CB LEU A 41 -1.418 -3.751 -1.667 1.00 4.21 C ATOM 54 CG LEU A 41 -0.714 -2.428 -1.973 1.00 61.33 C ATOM 55 CD1 LEU A 41 -0.343 -2.350 -3.446 1.00 53.42 C ATOM 56 CD2 LEU A 41 -1.595 -1.252 -1.580 1.00 0.44 C ATOM 0 H LEU A 41 0.253 -3.618 0.137 1.00 13.44 H new ATOM 0 HA LEU A 41 -1.122 -5.773 -0.997 1.00 14.41 H new ATOM 0 HB2 LEU A 41 -2.018 -4.029 -2.533 1.00 4.21 H new ATOM 0 HB3 LEU A 41 -2.109 -3.589 -0.840 1.00 4.21 H new ATOM 0 HG LEU A 41 0.203 -2.381 -1.385 1.00 61.33 H new ATOM 0 HD11 LEU A 41 0.157 -1.402 -3.646 1.00 53.42 H new ATOM 0 HD12 LEU A 41 0.326 -3.173 -3.697 1.00 53.42 H new ATOM 0 HD13 LEU A 41 -1.246 -2.419 -4.053 1.00 53.42 H new ATOM 0 HD21 LEU A 41 -1.078 -0.319 -1.805 1.00 0.44 H new ATOM 0 HD22 LEU A 41 -2.529 -1.294 -2.141 1.00 0.44 H new ATOM 0 HD23 LEU A 41 -1.810 -1.299 -0.513 1.00 0.44 H new ATOM 68 N ASN A 42 1.528 -4.851 -2.627 1.00 50.42 N ATOM 69 CA ASN A 42 2.403 -5.176 -3.747 1.00 63.04 C ATOM 70 C ASN A 42 2.761 -6.659 -3.745 1.00 72.24 C ATOM 71 O ASN A 42 2.474 -7.380 -4.702 1.00 1.14 O ATOM 72 CB ASN A 42 3.678 -4.332 -3.687 1.00 63.51 C ATOM 73 CG ASN A 42 4.774 -4.876 -4.583 1.00 24.41 C ATOM 74 OD1 ASN A 42 4.665 -4.840 -5.809 1.00 33.24 O ATOM 75 ND2 ASN A 42 5.839 -5.385 -3.973 1.00 50.41 N ATOM 0 H ASN A 42 1.940 -4.221 -1.939 1.00 50.42 H new ATOM 0 HA ASN A 42 1.869 -4.950 -4.670 1.00 63.04 H new ATOM 0 HB2 ASN A 42 3.447 -3.308 -3.981 1.00 63.51 H new ATOM 0 HB3 ASN A 42 4.038 -4.295 -2.659 1.00 63.51 H new ATOM 0 HD21 ASN A 42 6.608 -5.766 -4.524 1.00 50.41 H new ATOM 0 HD22 ASN A 42 5.887 -5.394 -2.954 1.00 50.41 H new ATOM 82 N LYS A 43 3.389 -7.109 -2.664 1.00 75.33 N ATOM 83 CA LYS A 43 3.784 -8.507 -2.535 1.00 4.30 C ATOM 84 C LYS A 43 2.561 -9.417 -2.488 1.00 41.44 C ATOM 85 O LYS A 43 2.556 -10.498 -3.078 1.00 41.14 O ATOM 86 CB LYS A 43 4.629 -8.704 -1.274 1.00 34.41 C ATOM 87 CG LYS A 43 3.906 -8.325 0.007 1.00 22.12 C ATOM 88 CD LYS A 43 4.812 -8.461 1.219 1.00 4.44 C ATOM 89 CE LYS A 43 5.781 -7.293 1.324 1.00 2.33 C ATOM 90 NZ LYS A 43 6.733 -7.461 2.457 1.00 34.45 N ATOM 0 H LYS A 43 3.635 -6.526 -1.864 1.00 75.33 H new ATOM 0 HA LYS A 43 4.378 -8.773 -3.409 1.00 4.30 H new ATOM 0 HB2 LYS A 43 4.937 -9.748 -1.212 1.00 34.41 H new ATOM 0 HB3 LYS A 43 5.538 -8.108 -1.359 1.00 34.41 H new ATOM 0 HG2 LYS A 43 3.547 -7.298 -0.067 1.00 22.12 H new ATOM 0 HG3 LYS A 43 3.030 -8.961 0.133 1.00 22.12 H new ATOM 0 HD2 LYS A 43 4.206 -8.515 2.123 1.00 4.44 H new ATOM 0 HD3 LYS A 43 5.371 -9.394 1.154 1.00 4.44 H new ATOM 0 HE2 LYS A 43 6.339 -7.199 0.392 1.00 2.33 H new ATOM 0 HE3 LYS A 43 5.221 -6.367 1.455 1.00 2.33 H new ATOM 0 HZ1 LYS A 43 7.376 -6.644 2.494 1.00 34.45 H new ATOM 0 HZ2 LYS A 43 6.203 -7.525 3.349 1.00 34.45 H new ATOM 0 HZ3 LYS A 43 7.286 -8.331 2.320 1.00 34.45 H new ATOM 104 N LEU A 44 1.525 -8.972 -1.785 1.00 64.23 N ATOM 105 CA LEU A 44 0.295 -9.746 -1.663 1.00 72.12 C ATOM 106 C LEU A 44 -0.272 -10.088 -3.037 1.00 53.44 C ATOM 107 O LEU A 44 -0.427 -11.260 -3.382 1.00 44.24 O ATOM 108 CB LEU A 44 -0.742 -8.968 -0.850 1.00 65.51 C ATOM 109 CG LEU A 44 -0.525 -8.942 0.663 1.00 1.13 C ATOM 110 CD1 LEU A 44 -1.612 -8.124 1.344 1.00 64.21 C ATOM 111 CD2 LEU A 44 -0.491 -10.357 1.222 1.00 2.01 C ATOM 0 H LEU A 44 1.513 -8.080 -1.291 1.00 64.23 H new ATOM 0 HA LEU A 44 0.530 -10.676 -1.146 1.00 72.12 H new ATOM 0 HB2 LEU A 44 -0.762 -7.940 -1.212 1.00 65.51 H new ATOM 0 HB3 LEU A 44 -1.725 -9.395 -1.049 1.00 65.51 H new ATOM 0 HG LEU A 44 0.437 -8.470 0.865 1.00 1.13 H new ATOM 0 HD11 LEU A 44 -1.441 -8.117 2.421 1.00 64.21 H new ATOM 0 HD12 LEU A 44 -1.589 -7.102 0.966 1.00 64.21 H new ATOM 0 HD13 LEU A 44 -2.586 -8.567 1.134 1.00 64.21 H new ATOM 0 HD21 LEU A 44 -0.336 -10.319 2.300 1.00 2.01 H new ATOM 0 HD22 LEU A 44 -1.437 -10.855 1.009 1.00 2.01 H new ATOM 0 HD23 LEU A 44 0.324 -10.912 0.758 1.00 2.01 H new ATOM 123 N CYS A 45 -0.579 -9.057 -3.818 1.00 24.32 N ATOM 124 CA CYS A 45 -1.127 -9.248 -5.156 1.00 33.13 C ATOM 125 C CYS A 45 -0.138 -9.991 -6.048 1.00 74.21 C ATOM 126 O CYS A 45 -0.524 -10.866 -6.823 1.00 23.02 O ATOM 127 CB CYS A 45 -1.483 -7.898 -5.781 1.00 64.40 C ATOM 128 SG CYS A 45 -2.525 -8.019 -7.254 1.00 3.53 S ATOM 0 H CYS A 45 -0.458 -8.081 -3.547 1.00 24.32 H new ATOM 0 HA CYS A 45 -2.032 -9.850 -5.069 1.00 33.13 H new ATOM 0 HB2 CYS A 45 -1.995 -7.288 -5.036 1.00 64.40 H new ATOM 0 HB3 CYS A 45 -0.562 -7.376 -6.042 1.00 64.40 H new ATOM 0 HG CYS A 45 -2.774 -6.827 -7.709 1.00 3.53 H new ATOM 134 N GLU A 46 1.137 -9.635 -5.934 1.00 2.20 N ATOM 135 CA GLU A 46 2.181 -10.267 -6.733 1.00 14.11 C ATOM 136 C GLU A 46 2.139 -11.785 -6.580 1.00 13.41 C ATOM 137 O GLU A 46 2.511 -12.522 -7.493 1.00 11.10 O ATOM 138 CB GLU A 46 3.557 -9.740 -6.323 1.00 43.21 C ATOM 139 CG GLU A 46 4.697 -10.302 -7.156 1.00 50.11 C ATOM 140 CD GLU A 46 6.060 -9.966 -6.582 1.00 72.23 C ATOM 141 OE1 GLU A 46 6.842 -9.279 -7.272 1.00 14.23 O ATOM 142 OE2 GLU A 46 6.344 -10.391 -5.443 1.00 21.32 O ATOM 0 H GLU A 46 1.472 -8.913 -5.297 1.00 2.20 H new ATOM 0 HA GLU A 46 2.002 -10.019 -7.779 1.00 14.11 H new ATOM 0 HB2 GLU A 46 3.560 -8.653 -6.405 1.00 43.21 H new ATOM 0 HB3 GLU A 46 3.731 -9.981 -5.274 1.00 43.21 H new ATOM 0 HG2 GLU A 46 4.593 -11.385 -7.224 1.00 50.11 H new ATOM 0 HG3 GLU A 46 4.628 -9.910 -8.171 1.00 50.11 H new ATOM 149 N TYR A 47 1.684 -12.244 -5.419 1.00 52.34 N ATOM 150 CA TYR A 47 1.596 -13.673 -5.145 1.00 12.04 C ATOM 151 C TYR A 47 0.222 -14.217 -5.525 1.00 63.40 C ATOM 152 O TYR A 47 0.085 -15.382 -5.895 1.00 70.51 O ATOM 153 CB TYR A 47 1.874 -13.947 -3.666 1.00 33.34 C ATOM 154 CG TYR A 47 3.317 -13.729 -3.270 1.00 15.21 C ATOM 155 CD1 TYR A 47 3.642 -13.031 -2.113 1.00 51.23 C ATOM 156 CD2 TYR A 47 4.354 -14.219 -4.053 1.00 22.13 C ATOM 157 CE1 TYR A 47 4.959 -12.828 -1.748 1.00 13.01 C ATOM 158 CE2 TYR A 47 5.674 -14.022 -3.694 1.00 72.45 C ATOM 159 CZ TYR A 47 5.971 -13.326 -2.541 1.00 71.15 C ATOM 160 OH TYR A 47 7.284 -13.127 -2.182 1.00 2.21 O ATOM 0 H TYR A 47 1.371 -11.647 -4.653 1.00 52.34 H new ATOM 0 HA TYR A 47 2.347 -14.181 -5.750 1.00 12.04 H new ATOM 0 HB2 TYR A 47 1.238 -13.301 -3.060 1.00 33.34 H new ATOM 0 HB3 TYR A 47 1.595 -14.975 -3.437 1.00 33.34 H new ATOM 0 HD1 TYR A 47 2.852 -12.641 -1.489 1.00 51.23 H new ATOM 0 HD2 TYR A 47 4.125 -14.763 -4.957 1.00 22.13 H new ATOM 0 HE1 TYR A 47 5.195 -12.282 -0.846 1.00 13.01 H new ATOM 0 HE2 TYR A 47 6.469 -14.411 -4.313 1.00 72.45 H new ATOM 0 HH TYR A 47 7.872 -13.542 -2.847 1.00 2.21 H new ATOM 170 N ASN A 48 -0.792 -13.364 -5.431 1.00 50.44 N ATOM 171 CA ASN A 48 -2.156 -13.757 -5.766 1.00 21.55 C ATOM 172 C ASN A 48 -2.414 -13.609 -7.262 1.00 23.31 C ATOM 173 O ASN A 48 -3.524 -13.845 -7.738 1.00 33.11 O ATOM 174 CB ASN A 48 -3.160 -12.914 -4.978 1.00 11.14 C ATOM 175 CG ASN A 48 -3.060 -13.143 -3.482 1.00 31.21 C ATOM 176 OD1 ASN A 48 -2.973 -12.195 -2.702 1.00 11.13 O ATOM 177 ND2 ASN A 48 -3.072 -14.407 -3.075 1.00 63.32 N ATOM 0 H ASN A 48 -0.695 -12.396 -5.126 1.00 50.44 H new ATOM 0 HA ASN A 48 -2.281 -14.806 -5.496 1.00 21.55 H new ATOM 0 HB2 ASN A 48 -2.992 -11.859 -5.193 1.00 11.14 H new ATOM 0 HB3 ASN A 48 -4.170 -13.151 -5.312 1.00 11.14 H new ATOM 0 HD21 ASN A 48 -3.008 -14.623 -2.080 1.00 63.32 H new ATOM 0 HD22 ASN A 48 -3.146 -15.162 -3.757 1.00 63.32 H new ATOM 184 N VAL A 49 -1.379 -13.217 -7.999 1.00 74.42 N ATOM 185 CA VAL A 49 -1.493 -13.039 -9.442 1.00 23.22 C ATOM 186 C VAL A 49 -0.591 -14.015 -10.189 1.00 23.54 C ATOM 187 O VAL A 49 -0.870 -14.387 -11.329 1.00 24.33 O ATOM 188 CB VAL A 49 -1.132 -11.601 -9.860 1.00 22.41 C ATOM 189 CG1 VAL A 49 0.339 -11.320 -9.592 1.00 31.42 C ATOM 190 CG2 VAL A 49 -1.468 -11.373 -11.326 1.00 12.13 C ATOM 0 H VAL A 49 -0.453 -13.017 -7.621 1.00 74.42 H new ATOM 0 HA VAL A 49 -2.533 -13.236 -9.704 1.00 23.22 H new ATOM 0 HB VAL A 49 -1.724 -10.908 -9.263 1.00 22.41 H new ATOM 0 HG11 VAL A 49 0.575 -10.300 -9.894 1.00 31.42 H new ATOM 0 HG12 VAL A 49 0.545 -11.441 -8.528 1.00 31.42 H new ATOM 0 HG13 VAL A 49 0.952 -12.018 -10.162 1.00 31.42 H new ATOM 0 HG21 VAL A 49 -1.207 -10.352 -11.605 1.00 12.13 H new ATOM 0 HG22 VAL A 49 -0.903 -12.073 -11.942 1.00 12.13 H new ATOM 0 HG23 VAL A 49 -2.535 -11.530 -11.483 1.00 12.13 H new ATOM 200 N PHE A 50 0.492 -14.428 -9.538 1.00 42.11 N ATOM 201 CA PHE A 50 1.437 -15.361 -10.141 1.00 33.54 C ATOM 202 C PHE A 50 1.512 -16.655 -9.335 1.00 32.11 C ATOM 203 O PHE A 50 1.657 -17.742 -9.896 1.00 11.31 O ATOM 204 CB PHE A 50 2.825 -14.725 -10.236 1.00 30.33 C ATOM 205 CG PHE A 50 3.639 -15.233 -11.391 1.00 24.42 C ATOM 206 CD1 PHE A 50 3.619 -14.578 -12.612 1.00 32.15 C ATOM 207 CD2 PHE A 50 4.426 -16.366 -11.256 1.00 1.01 C ATOM 208 CE1 PHE A 50 4.367 -15.044 -13.676 1.00 73.22 C ATOM 209 CE2 PHE A 50 5.177 -16.837 -12.317 1.00 54.50 C ATOM 210 CZ PHE A 50 5.147 -16.174 -13.528 1.00 45.05 C ATOM 0 H PHE A 50 0.737 -14.131 -8.593 1.00 42.11 H new ATOM 0 HA PHE A 50 1.085 -15.598 -11.145 1.00 33.54 H new ATOM 0 HB2 PHE A 50 2.715 -13.644 -10.327 1.00 30.33 H new ATOM 0 HB3 PHE A 50 3.367 -14.914 -9.309 1.00 30.33 H new ATOM 0 HD1 PHE A 50 3.012 -13.693 -12.733 1.00 32.15 H new ATOM 0 HD2 PHE A 50 4.453 -16.887 -10.310 1.00 1.01 H new ATOM 0 HE1 PHE A 50 4.342 -14.525 -14.623 1.00 73.22 H new ATOM 0 HE2 PHE A 50 5.786 -17.721 -12.199 1.00 54.50 H new ATOM 0 HZ PHE A 50 5.733 -16.539 -14.359 1.00 45.05 H new ATOM 220 N HIS A 51 1.412 -16.530 -8.015 1.00 44.12 N ATOM 221 CA HIS A 51 1.469 -17.689 -7.131 1.00 10.50 C ATOM 222 C HIS A 51 0.067 -18.121 -6.712 1.00 61.43 C ATOM 223 O HIS A 51 -0.122 -18.690 -5.638 1.00 72.42 O ATOM 224 CB HIS A 51 2.308 -17.371 -5.893 1.00 64.30 C ATOM 225 CG HIS A 51 2.903 -18.584 -5.246 1.00 4.10 C ATOM 226 ND1 HIS A 51 3.861 -18.515 -4.256 1.00 63.55 N ATOM 227 CD2 HIS A 51 2.670 -19.901 -5.451 1.00 31.40 C ATOM 228 CE1 HIS A 51 4.193 -19.738 -3.882 1.00 74.31 C ATOM 229 NE2 HIS A 51 3.483 -20.598 -4.591 1.00 45.34 N ATOM 0 H HIS A 51 1.291 -15.638 -7.534 1.00 44.12 H new ATOM 0 HA HIS A 51 1.936 -18.509 -7.676 1.00 10.50 H new ATOM 0 HB2 HIS A 51 3.110 -16.688 -6.173 1.00 64.30 H new ATOM 0 HB3 HIS A 51 1.685 -16.850 -5.166 1.00 64.30 H new ATOM 0 HD2 HIS A 51 1.974 -20.325 -6.159 1.00 31.40 H new ATOM 0 HE1 HIS A 51 4.921 -19.992 -3.126 1.00 74.31 H new ATOM 0 HE2 HIS A 51 3.531 -21.614 -4.512 1.00 45.34 H new ATOM 237 N ASN A 52 -0.912 -17.847 -7.568 1.00 51.21 N ATOM 238 CA ASN A 52 -2.297 -18.207 -7.286 1.00 41.31 C ATOM 239 C ASN A 52 -2.947 -18.861 -8.501 1.00 53.34 C ATOM 240 O ASN A 52 -2.580 -18.580 -9.643 1.00 12.15 O ATOM 241 CB ASN A 52 -3.094 -16.968 -6.872 1.00 44.21 C ATOM 242 CG ASN A 52 -4.591 -17.209 -6.896 1.00 3.45 C ATOM 243 OD1 ASN A 52 -5.126 -17.941 -6.063 1.00 41.21 O ATOM 244 ND2 ASN A 52 -5.274 -16.592 -7.853 1.00 11.35 N ATOM 0 H ASN A 52 -0.772 -17.377 -8.462 1.00 51.21 H new ATOM 0 HA ASN A 52 -2.300 -18.924 -6.465 1.00 41.31 H new ATOM 0 HB2 ASN A 52 -2.794 -16.665 -5.869 1.00 44.21 H new ATOM 0 HB3 ASN A 52 -2.851 -16.143 -7.541 1.00 44.21 H new ATOM 0 HD21 ASN A 52 -6.284 -16.716 -7.919 1.00 11.35 H new ATOM 0 HD22 ASN A 52 -4.788 -15.994 -8.522 1.00 11.35 H new ATOM 251 N LYS A 53 -3.916 -19.734 -8.249 1.00 31.23 N ATOM 252 CA LYS A 53 -4.620 -20.428 -9.321 1.00 14.24 C ATOM 253 C LYS A 53 -6.131 -20.283 -9.162 1.00 64.10 C ATOM 254 O LYS A 53 -6.608 -19.448 -8.393 1.00 41.55 O ATOM 255 CB LYS A 53 -4.238 -21.910 -9.335 1.00 0.53 C ATOM 256 CG LYS A 53 -4.825 -22.700 -8.178 1.00 62.22 C ATOM 257 CD LYS A 53 -3.738 -23.358 -7.345 1.00 32.45 C ATOM 258 CE LYS A 53 -3.222 -22.422 -6.263 1.00 22.34 C ATOM 259 NZ LYS A 53 -2.532 -23.164 -5.171 1.00 4.41 N ATOM 0 H LYS A 53 -4.232 -19.978 -7.310 1.00 31.23 H new ATOM 0 HA LYS A 53 -4.326 -19.975 -10.268 1.00 14.24 H new ATOM 0 HB2 LYS A 53 -4.571 -22.354 -10.273 1.00 0.53 H new ATOM 0 HB3 LYS A 53 -3.152 -21.997 -9.309 1.00 0.53 H new ATOM 0 HG2 LYS A 53 -5.417 -22.037 -7.547 1.00 62.22 H new ATOM 0 HG3 LYS A 53 -5.502 -23.463 -8.563 1.00 62.22 H new ATOM 0 HD2 LYS A 53 -4.129 -24.266 -6.886 1.00 32.45 H new ATOM 0 HD3 LYS A 53 -2.914 -23.658 -7.992 1.00 32.45 H new ATOM 0 HE2 LYS A 53 -2.533 -21.701 -6.704 1.00 22.34 H new ATOM 0 HE3 LYS A 53 -4.054 -21.854 -5.847 1.00 22.34 H new ATOM 0 HZ1 LYS A 53 -2.195 -22.491 -4.453 1.00 4.41 H new ATOM 0 HZ2 LYS A 53 -3.196 -23.834 -4.733 1.00 4.41 H new ATOM 0 HZ3 LYS A 53 -1.723 -23.686 -5.563 1.00 4.41 H new ATOM 273 N THR A 54 -6.879 -21.103 -9.893 1.00 32.41 N ATOM 274 CA THR A 54 -8.335 -21.067 -9.833 1.00 41.11 C ATOM 275 C THR A 54 -8.864 -19.676 -10.163 1.00 11.12 C ATOM 276 O THR A 54 -9.394 -18.981 -9.296 1.00 1.32 O ATOM 277 CB THR A 54 -8.851 -21.484 -8.443 1.00 4.33 C ATOM 278 OG1 THR A 54 -8.298 -22.753 -8.076 1.00 15.14 O ATOM 279 CG2 THR A 54 -10.370 -21.563 -8.430 1.00 63.15 C ATOM 0 H THR A 54 -6.500 -21.800 -10.534 1.00 32.41 H new ATOM 0 HA THR A 54 -8.700 -21.777 -10.575 1.00 41.11 H new ATOM 0 HB THR A 54 -8.537 -20.729 -7.722 1.00 4.33 H new ATOM 0 HG1 THR A 54 -8.629 -23.010 -7.190 1.00 15.14 H new ATOM 0 HG21 THR A 54 -10.710 -21.859 -7.438 1.00 63.15 H new ATOM 0 HG22 THR A 54 -10.787 -20.588 -8.681 1.00 63.15 H new ATOM 0 HG23 THR A 54 -10.702 -22.299 -9.162 1.00 63.15 H new ATOM 287 N PHE A 55 -8.718 -19.275 -11.421 1.00 61.45 N ATOM 288 CA PHE A 55 -9.181 -17.966 -11.866 1.00 34.02 C ATOM 289 C PHE A 55 -10.686 -17.980 -12.122 1.00 45.32 C ATOM 290 O PHE A 55 -11.205 -18.882 -12.779 1.00 0.35 O ATOM 291 CB PHE A 55 -8.440 -17.543 -13.136 1.00 0.14 C ATOM 292 CG PHE A 55 -7.123 -16.873 -12.866 1.00 21.33 C ATOM 293 CD1 PHE A 55 -6.656 -15.872 -13.702 1.00 4.04 C ATOM 294 CD2 PHE A 55 -6.352 -17.246 -11.776 1.00 42.43 C ATOM 295 CE1 PHE A 55 -5.444 -15.253 -13.456 1.00 32.41 C ATOM 296 CE2 PHE A 55 -5.140 -16.630 -11.525 1.00 61.44 C ATOM 297 CZ PHE A 55 -4.685 -15.634 -12.367 1.00 1.02 C ATOM 0 H PHE A 55 -8.282 -19.838 -12.151 1.00 61.45 H new ATOM 0 HA PHE A 55 -8.971 -17.246 -11.075 1.00 34.02 H new ATOM 0 HB2 PHE A 55 -8.271 -18.422 -13.758 1.00 0.14 H new ATOM 0 HB3 PHE A 55 -9.073 -16.865 -13.708 1.00 0.14 H new ATOM 0 HD1 PHE A 55 -7.245 -15.572 -14.556 1.00 4.04 H new ATOM 0 HD2 PHE A 55 -6.702 -18.026 -11.116 1.00 42.43 H new ATOM 0 HE1 PHE A 55 -5.092 -14.473 -14.115 1.00 32.41 H new ATOM 0 HE2 PHE A 55 -4.549 -16.927 -10.671 1.00 61.44 H new ATOM 0 HZ PHE A 55 -3.737 -15.154 -12.174 1.00 1.02 H new ATOM 307 N GLU A 56 -11.378 -16.973 -11.599 1.00 33.23 N ATOM 308 CA GLU A 56 -12.823 -16.870 -11.770 1.00 22.42 C ATOM 309 C GLU A 56 -13.249 -15.415 -11.937 1.00 44.41 C ATOM 310 O GLU A 56 -12.415 -14.507 -11.932 1.00 34.53 O ATOM 311 CB GLU A 56 -13.546 -17.490 -10.572 1.00 61.33 C ATOM 312 CG GLU A 56 -13.028 -18.868 -10.195 1.00 5.24 C ATOM 313 CD GLU A 56 -13.923 -19.575 -9.196 1.00 55.32 C ATOM 314 OE1 GLU A 56 -13.663 -19.462 -7.980 1.00 41.33 O ATOM 315 OE2 GLU A 56 -14.886 -20.241 -9.632 1.00 21.13 O ATOM 0 H GLU A 56 -10.962 -16.218 -11.054 1.00 33.23 H new ATOM 0 HA GLU A 56 -13.096 -17.416 -12.673 1.00 22.42 H new ATOM 0 HB2 GLU A 56 -13.445 -16.826 -9.714 1.00 61.33 H new ATOM 0 HB3 GLU A 56 -14.610 -17.560 -10.797 1.00 61.33 H new ATOM 0 HG2 GLU A 56 -12.941 -19.478 -11.094 1.00 5.24 H new ATOM 0 HG3 GLU A 56 -12.026 -18.773 -9.776 1.00 5.24 H new ATOM 322 N LEU A 57 -14.551 -15.199 -12.086 1.00 41.12 N ATOM 323 CA LEU A 57 -15.089 -13.854 -12.256 1.00 11.41 C ATOM 324 C LEU A 57 -14.361 -12.859 -11.358 1.00 12.42 C ATOM 325 O LEU A 57 -13.697 -13.229 -10.389 1.00 73.24 O ATOM 326 CB LEU A 57 -16.587 -13.839 -11.944 1.00 25.02 C ATOM 327 CG LEU A 57 -17.050 -14.783 -10.834 1.00 71.52 C ATOM 328 CD1 LEU A 57 -17.967 -14.056 -9.863 1.00 74.51 C ATOM 329 CD2 LEU A 57 -17.751 -15.998 -11.426 1.00 13.44 C ATOM 0 H LEU A 57 -15.254 -15.938 -12.093 1.00 41.12 H new ATOM 0 HA LEU A 57 -14.937 -13.557 -13.294 1.00 11.41 H new ATOM 0 HB2 LEU A 57 -16.871 -12.823 -11.671 1.00 25.02 H new ATOM 0 HB3 LEU A 57 -17.130 -14.088 -12.856 1.00 25.02 H new ATOM 0 HG LEU A 57 -16.173 -15.126 -10.285 1.00 71.52 H new ATOM 0 HD11 LEU A 57 -18.286 -14.744 -9.080 1.00 74.51 H new ATOM 0 HD12 LEU A 57 -17.432 -13.219 -9.415 1.00 74.51 H new ATOM 0 HD13 LEU A 57 -18.841 -13.684 -10.397 1.00 74.51 H new ATOM 0 HD21 LEU A 57 -18.074 -16.659 -10.622 1.00 13.44 H new ATOM 0 HD22 LEU A 57 -18.619 -15.674 -12.000 1.00 13.44 H new ATOM 0 HD23 LEU A 57 -17.062 -16.532 -12.081 1.00 13.44 H new ATOM 341 N PRO A 58 -14.489 -11.564 -11.683 1.00 41.34 N ATOM 342 CA PRO A 58 -13.853 -10.488 -10.917 1.00 24.30 C ATOM 343 C PRO A 58 -14.483 -10.306 -9.541 1.00 14.52 C ATOM 344 O PRO A 58 -14.446 -9.215 -8.970 1.00 63.32 O ATOM 345 CB PRO A 58 -14.089 -9.248 -11.783 1.00 20.14 C ATOM 346 CG PRO A 58 -15.308 -9.567 -12.577 1.00 33.33 C ATOM 347 CD PRO A 58 -15.265 -11.050 -12.825 1.00 2.25 C ATOM 0 HA PRO A 58 -12.800 -10.693 -10.722 1.00 24.30 H new ATOM 0 HB2 PRO A 58 -14.237 -8.359 -11.170 1.00 20.14 H new ATOM 0 HB3 PRO A 58 -13.235 -9.049 -12.431 1.00 20.14 H new ATOM 0 HG2 PRO A 58 -16.211 -9.288 -12.034 1.00 33.33 H new ATOM 0 HG3 PRO A 58 -15.317 -9.014 -13.516 1.00 33.33 H new ATOM 0 HD2 PRO A 58 -16.266 -11.481 -12.858 1.00 2.25 H new ATOM 0 HD3 PRO A 58 -14.785 -11.285 -13.775 1.00 2.25 H new ATOM 355 N ARG A 59 -15.062 -11.379 -9.013 1.00 72.20 N ATOM 356 CA ARG A 59 -15.702 -11.336 -7.704 1.00 21.34 C ATOM 357 C ARG A 59 -15.649 -12.703 -7.028 1.00 35.51 C ATOM 358 O ARG A 59 -16.683 -13.322 -6.776 1.00 21.13 O ATOM 359 CB ARG A 59 -17.155 -10.877 -7.837 1.00 41.10 C ATOM 360 CG ARG A 59 -17.322 -9.366 -7.804 1.00 65.44 C ATOM 361 CD ARG A 59 -17.542 -8.800 -9.198 1.00 72.02 C ATOM 362 NE ARG A 59 -17.128 -7.403 -9.293 1.00 42.22 N ATOM 363 CZ ARG A 59 -17.150 -6.705 -10.423 1.00 64.03 C ATOM 364 NH1 ARG A 59 -17.564 -7.271 -11.548 1.00 60.52 N ATOM 365 NH2 ARG A 59 -16.757 -5.438 -10.430 1.00 1.44 N ATOM 0 H ARG A 59 -15.101 -12.289 -9.472 1.00 72.20 H new ATOM 0 HA ARG A 59 -15.158 -10.622 -7.085 1.00 21.34 H new ATOM 0 HB2 ARG A 59 -17.564 -11.259 -8.773 1.00 41.10 H new ATOM 0 HB3 ARG A 59 -17.741 -11.317 -7.030 1.00 41.10 H new ATOM 0 HG2 ARG A 59 -18.167 -9.106 -7.167 1.00 65.44 H new ATOM 0 HG3 ARG A 59 -16.437 -8.910 -7.361 1.00 65.44 H new ATOM 0 HD2 ARG A 59 -16.984 -9.393 -9.922 1.00 72.02 H new ATOM 0 HD3 ARG A 59 -18.596 -8.884 -9.461 1.00 72.02 H new ATOM 0 HE ARG A 59 -16.804 -6.938 -8.445 1.00 42.22 H new ATOM 0 HH11 ARG A 59 -17.867 -8.245 -11.547 1.00 60.52 H new ATOM 0 HH12 ARG A 59 -17.580 -6.732 -12.414 1.00 60.52 H new ATOM 0 HH21 ARG A 59 -16.437 -4.998 -9.567 1.00 1.44 H new ATOM 0 HH22 ARG A 59 -16.774 -4.903 -11.299 1.00 1.44 H new ATOM 379 N ALA A 60 -14.439 -13.169 -6.738 1.00 43.44 N ATOM 380 CA ALA A 60 -14.252 -14.461 -6.091 1.00 25.10 C ATOM 381 C ALA A 60 -12.774 -14.830 -6.018 1.00 44.30 C ATOM 382 O ALA A 60 -12.091 -14.506 -5.046 1.00 42.12 O ATOM 383 CB ALA A 60 -15.030 -15.539 -6.830 1.00 35.11 C ATOM 0 H ALA A 60 -13.573 -12.670 -6.941 1.00 43.44 H new ATOM 0 HA ALA A 60 -14.632 -14.387 -5.072 1.00 25.10 H new ATOM 0 HB1 ALA A 60 -14.881 -16.499 -6.336 1.00 35.11 H new ATOM 0 HB2 ALA A 60 -16.091 -15.289 -6.826 1.00 35.11 H new ATOM 0 HB3 ALA A 60 -14.676 -15.602 -7.859 1.00 35.11 H new ATOM 389 N ARG A 61 -12.286 -15.509 -7.051 1.00 52.11 N ATOM 390 CA ARG A 61 -10.889 -15.923 -7.103 1.00 33.15 C ATOM 391 C ARG A 61 -10.434 -16.468 -5.752 1.00 61.52 C ATOM 392 O ARG A 61 -9.926 -15.727 -4.911 1.00 23.32 O ATOM 393 CB ARG A 61 -10.002 -14.748 -7.516 1.00 4.24 C ATOM 394 CG ARG A 61 -10.425 -14.094 -8.820 1.00 54.54 C ATOM 395 CD ARG A 61 -9.234 -13.513 -9.565 1.00 65.14 C ATOM 396 NE ARG A 61 -9.216 -13.917 -10.969 1.00 25.33 N ATOM 397 CZ ARG A 61 -8.661 -13.194 -11.935 1.00 3.22 C ATOM 398 NH1 ARG A 61 -8.081 -12.036 -11.651 1.00 10.23 N ATOM 399 NH2 ARG A 61 -8.685 -13.629 -13.188 1.00 44.22 N ATOM 0 H ARG A 61 -12.838 -15.784 -7.864 1.00 52.11 H new ATOM 0 HA ARG A 61 -10.798 -16.716 -7.845 1.00 33.15 H new ATOM 0 HB2 ARG A 61 -10.013 -13.999 -6.724 1.00 4.24 H new ATOM 0 HB3 ARG A 61 -8.973 -15.096 -7.611 1.00 4.24 H new ATOM 0 HG2 ARG A 61 -10.927 -14.828 -9.450 1.00 54.54 H new ATOM 0 HG3 ARG A 61 -11.147 -13.304 -8.614 1.00 54.54 H new ATOM 0 HD2 ARG A 61 -9.262 -12.425 -9.501 1.00 65.14 H new ATOM 0 HD3 ARG A 61 -8.312 -13.837 -9.083 1.00 65.14 H new ATOM 0 HE ARG A 61 -9.654 -14.803 -11.221 1.00 25.33 H new ATOM 0 HH11 ARG A 61 -8.060 -11.698 -10.689 1.00 10.23 H new ATOM 0 HH12 ARG A 61 -7.656 -11.483 -12.395 1.00 10.23 H new ATOM 0 HH21 ARG A 61 -9.130 -14.519 -13.410 1.00 44.22 H new ATOM 0 HH22 ARG A 61 -8.258 -13.073 -13.929 1.00 44.22 H new ATOM 413 N VAL A 62 -10.620 -17.769 -5.552 1.00 33.33 N ATOM 414 CA VAL A 62 -10.228 -18.414 -4.304 1.00 74.43 C ATOM 415 C VAL A 62 -8.756 -18.167 -3.996 1.00 41.25 C ATOM 416 O VAL A 62 -7.914 -18.177 -4.893 1.00 63.51 O ATOM 417 CB VAL A 62 -10.483 -19.933 -4.353 1.00 41.35 C ATOM 418 CG1 VAL A 62 -11.888 -20.223 -4.858 1.00 52.42 C ATOM 419 CG2 VAL A 62 -9.442 -20.619 -5.225 1.00 53.03 C ATOM 0 H VAL A 62 -11.039 -18.397 -6.238 1.00 33.33 H new ATOM 0 HA VAL A 62 -10.840 -17.975 -3.516 1.00 74.43 H new ATOM 0 HB VAL A 62 -10.397 -20.331 -3.342 1.00 41.35 H new ATOM 0 HG11 VAL A 62 -12.049 -21.301 -4.886 1.00 52.42 H new ATOM 0 HG12 VAL A 62 -12.617 -19.764 -4.190 1.00 52.42 H new ATOM 0 HG13 VAL A 62 -12.006 -19.813 -5.861 1.00 52.42 H new ATOM 0 HG21 VAL A 62 -9.637 -21.691 -5.249 1.00 53.03 H new ATOM 0 HG22 VAL A 62 -9.494 -20.218 -6.237 1.00 53.03 H new ATOM 0 HG23 VAL A 62 -8.448 -20.440 -4.815 1.00 53.03 H new ATOM 429 N ASN A 63 -8.453 -17.944 -2.722 1.00 22.33 N ATOM 430 CA ASN A 63 -7.081 -17.694 -2.295 1.00 10.33 C ATOM 431 C ASN A 63 -6.438 -18.967 -1.754 1.00 34.32 C ATOM 432 O ASN A 63 -7.064 -19.726 -1.012 1.00 40.31 O ATOM 433 CB ASN A 63 -7.049 -16.599 -1.226 1.00 34.53 C ATOM 434 CG ASN A 63 -8.070 -16.833 -0.129 1.00 32.01 C ATOM 435 OD1 ASN A 63 -7.975 -17.800 0.628 1.00 41.44 O ATOM 436 ND2 ASN A 63 -9.054 -15.946 -0.038 1.00 75.14 N ATOM 0 H ASN A 63 -9.139 -17.931 -1.967 1.00 22.33 H new ATOM 0 HA ASN A 63 -6.512 -17.362 -3.163 1.00 10.33 H new ATOM 0 HB2 ASN A 63 -6.052 -16.552 -0.787 1.00 34.53 H new ATOM 0 HB3 ASN A 63 -7.237 -15.633 -1.694 1.00 34.53 H new ATOM 0 HD21 ASN A 63 -9.770 -16.051 0.680 1.00 75.14 H new ATOM 0 HD22 ASN A 63 -9.093 -15.160 -0.687 1.00 75.14 H new ATOM 443 N THR A 64 -5.184 -19.196 -2.130 1.00 21.52 N ATOM 444 CA THR A 64 -4.456 -20.378 -1.684 1.00 0.43 C ATOM 445 C THR A 64 -4.312 -20.394 -0.166 1.00 73.42 C ATOM 446 O THR A 64 -4.634 -19.416 0.509 1.00 64.00 O ATOM 447 CB THR A 64 -3.056 -20.449 -2.321 1.00 44.33 C ATOM 448 OG1 THR A 64 -2.335 -21.569 -1.797 1.00 24.14 O ATOM 449 CG2 THR A 64 -2.276 -19.169 -2.059 1.00 22.25 C ATOM 0 H THR A 64 -4.651 -18.579 -2.742 1.00 21.52 H new ATOM 0 HA THR A 64 -5.036 -21.245 -2.001 1.00 0.43 H new ATOM 0 HB THR A 64 -3.177 -20.568 -3.398 1.00 44.33 H new ATOM 0 HG1 THR A 64 -1.446 -21.608 -2.209 1.00 24.14 H new ATOM 0 HG21 THR A 64 -1.290 -19.243 -2.519 1.00 22.25 H new ATOM 0 HG22 THR A 64 -2.813 -18.322 -2.486 1.00 22.25 H new ATOM 0 HG23 THR A 64 -2.165 -19.024 -0.984 1.00 22.25 H new