USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 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 Single : A 42 ASN : amide:sc= -0.0309 K(o=-0.031,f=-1) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 88:sc= 0.151 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.54) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.621 F(o=-2.5,f=-0.62) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.0802 X(o=-0.08,f=-0.24) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 2.339 0.154 0.573 1.00 51.31 N ATOM 2 CA ILE A 38 2.792 0.085 -0.811 1.00 33.42 C ATOM 3 C ILE A 38 3.392 -1.282 -1.125 1.00 10.44 C ATOM 4 O ILE A 38 2.847 -2.041 -1.925 1.00 22.31 O ATOM 5 CB ILE A 38 3.836 1.174 -1.117 1.00 40.31 C ATOM 6 CG1 ILE A 38 3.260 2.561 -0.823 1.00 33.21 C ATOM 7 CG2 ILE A 38 4.291 1.080 -2.566 1.00 14.11 C ATOM 8 CD1 ILE A 38 2.001 2.870 -1.603 1.00 30.22 C ATOM 0 HA ILE A 38 1.916 0.248 -1.438 1.00 33.42 H new ATOM 0 HB ILE A 38 4.702 1.017 -0.474 1.00 40.31 H new ATOM 0 HG12 ILE A 38 3.045 2.638 0.243 1.00 33.21 H new ATOM 0 HG13 ILE A 38 4.014 3.315 -1.052 1.00 33.21 H new ATOM 0 HG21 ILE A 38 5.029 1.857 -2.767 1.00 14.11 H new ATOM 0 HG22 ILE A 38 4.736 0.101 -2.745 1.00 14.11 H new ATOM 0 HG23 ILE A 38 3.434 1.215 -3.226 1.00 14.11 H new ATOM 0 HD11 ILE A 38 1.649 3.869 -1.345 1.00 30.22 H new ATOM 0 HD12 ILE A 38 2.215 2.826 -2.671 1.00 30.22 H new ATOM 0 HD13 ILE A 38 1.231 2.139 -1.356 1.00 30.22 H new ATOM 20 N ALA A 39 4.517 -1.588 -0.487 1.00 61.00 N ATOM 21 CA ALA A 39 5.190 -2.864 -0.695 1.00 34.41 C ATOM 22 C ALA A 39 4.321 -4.026 -0.225 1.00 15.11 C ATOM 23 O ALA A 39 4.460 -5.151 -0.705 1.00 21.35 O ATOM 24 CB ALA A 39 6.529 -2.879 0.027 1.00 51.10 C ATOM 0 H ALA A 39 4.981 -0.970 0.178 1.00 61.00 H new ATOM 0 HA ALA A 39 5.365 -2.984 -1.764 1.00 34.41 H new ATOM 0 HB1 ALA A 39 7.020 -3.838 -0.137 1.00 51.10 H new ATOM 0 HB2 ALA A 39 7.159 -2.078 -0.359 1.00 51.10 H new ATOM 0 HB3 ALA A 39 6.368 -2.732 1.095 1.00 51.10 H new ATOM 30 N ILE A 40 3.425 -3.746 0.716 1.00 51.43 N ATOM 31 CA ILE A 40 2.533 -4.768 1.250 1.00 43.33 C ATOM 32 C ILE A 40 1.471 -5.159 0.228 1.00 63.12 C ATOM 33 O ILE A 40 1.424 -6.302 -0.228 1.00 60.42 O ATOM 34 CB ILE A 40 1.838 -4.291 2.539 1.00 43.13 C ATOM 35 CG1 ILE A 40 2.859 -4.143 3.669 1.00 34.13 C ATOM 36 CG2 ILE A 40 0.736 -5.261 2.936 1.00 21.31 C ATOM 37 CD1 ILE A 40 3.668 -2.867 3.590 1.00 34.42 C ATOM 0 H ILE A 40 3.298 -2.820 1.124 1.00 51.43 H new ATOM 0 HA ILE A 40 3.150 -5.637 1.480 1.00 43.33 H new ATOM 0 HB ILE A 40 1.387 -3.316 2.353 1.00 43.13 H new ATOM 0 HG12 ILE A 40 2.337 -4.174 4.625 1.00 34.13 H new ATOM 0 HG13 ILE A 40 3.538 -4.996 3.648 1.00 34.13 H new ATOM 0 HG21 ILE A 40 0.254 -4.910 3.849 1.00 21.31 H new ATOM 0 HG22 ILE A 40 -0.002 -5.321 2.136 1.00 21.31 H new ATOM 0 HG23 ILE A 40 1.165 -6.248 3.108 1.00 21.31 H new ATOM 0 HD11 ILE A 40 4.371 -2.830 4.422 1.00 34.42 H new ATOM 0 HD12 ILE A 40 4.218 -2.843 2.649 1.00 34.42 H new ATOM 0 HD13 ILE A 40 2.999 -2.008 3.642 1.00 34.42 H new ATOM 49 N LEU A 41 0.621 -4.203 -0.130 1.00 3.25 N ATOM 50 CA LEU A 41 -0.440 -4.446 -1.100 1.00 73.20 C ATOM 51 C LEU A 41 0.120 -5.066 -2.376 1.00 20.41 C ATOM 52 O LEU A 41 -0.494 -5.952 -2.969 1.00 34.12 O ATOM 53 CB LEU A 41 -1.166 -3.140 -1.430 1.00 63.51 C ATOM 54 CG LEU A 41 -2.228 -2.691 -0.427 1.00 13.13 C ATOM 55 CD1 LEU A 41 -3.310 -3.750 -0.284 1.00 72.23 C ATOM 56 CD2 LEU A 41 -1.594 -2.389 0.923 1.00 24.31 C ATOM 0 H LEU A 41 0.646 -3.252 0.237 1.00 3.25 H new ATOM 0 HA LEU A 41 -1.148 -5.147 -0.658 1.00 73.20 H new ATOM 0 HB2 LEU A 41 -0.423 -2.348 -1.521 1.00 63.51 H new ATOM 0 HB3 LEU A 41 -1.639 -3.247 -2.406 1.00 63.51 H new ATOM 0 HG LEU A 41 -2.690 -1.777 -0.802 1.00 13.13 H new ATOM 0 HD11 LEU A 41 -4.057 -3.412 0.434 1.00 72.23 H new ATOM 0 HD12 LEU A 41 -3.785 -3.917 -1.250 1.00 72.23 H new ATOM 0 HD13 LEU A 41 -2.864 -4.681 0.067 1.00 72.23 H new ATOM 0 HD21 LEU A 41 -2.365 -2.071 1.624 1.00 24.31 H new ATOM 0 HD22 LEU A 41 -1.105 -3.285 1.304 1.00 24.31 H new ATOM 0 HD23 LEU A 41 -0.857 -1.594 0.809 1.00 24.31 H new ATOM 68 N ASN A 42 1.292 -4.596 -2.791 1.00 74.04 N ATOM 69 CA ASN A 42 1.936 -5.106 -3.996 1.00 41.22 C ATOM 70 C ASN A 42 2.394 -6.548 -3.800 1.00 2.34 C ATOM 71 O ASN A 42 2.262 -7.381 -4.696 1.00 43.25 O ATOM 72 CB ASN A 42 3.130 -4.226 -4.372 1.00 23.20 C ATOM 73 CG ASN A 42 2.733 -3.056 -5.251 1.00 72.21 C ATOM 74 OD1 ASN A 42 1.556 -2.708 -5.346 1.00 34.52 O ATOM 75 ND2 ASN A 42 3.716 -2.443 -5.900 1.00 11.13 N ATOM 0 H ASN A 42 1.815 -3.863 -2.311 1.00 74.04 H new ATOM 0 HA ASN A 42 1.206 -5.083 -4.806 1.00 41.22 H new ATOM 0 HB2 ASN A 42 3.601 -3.851 -3.464 1.00 23.20 H new ATOM 0 HB3 ASN A 42 3.874 -4.830 -4.891 1.00 23.20 H new ATOM 0 HD21 ASN A 42 3.509 -1.650 -6.507 1.00 11.13 H new ATOM 0 HD22 ASN A 42 4.678 -2.765 -5.792 1.00 11.13 H new ATOM 82 N LYS A 43 2.933 -6.836 -2.620 1.00 13.14 N ATOM 83 CA LYS A 43 3.409 -8.177 -2.302 1.00 41.14 C ATOM 84 C LYS A 43 2.259 -9.179 -2.309 1.00 12.32 C ATOM 85 O LYS A 43 2.306 -10.189 -3.012 1.00 31.02 O ATOM 86 CB LYS A 43 4.099 -8.185 -0.937 1.00 23.55 C ATOM 87 CG LYS A 43 4.497 -9.573 -0.465 1.00 22.32 C ATOM 88 CD LYS A 43 5.322 -9.514 0.810 1.00 43.22 C ATOM 89 CE LYS A 43 6.754 -9.086 0.527 1.00 2.23 C ATOM 90 NZ LYS A 43 7.623 -9.228 1.728 1.00 31.15 N ATOM 0 H LYS A 43 3.051 -6.158 -1.867 1.00 13.14 H new ATOM 0 HA LYS A 43 4.128 -8.471 -3.067 1.00 41.14 H new ATOM 0 HB2 LYS A 43 4.989 -7.558 -0.985 1.00 23.55 H new ATOM 0 HB3 LYS A 43 3.433 -7.737 -0.200 1.00 23.55 H new ATOM 0 HG2 LYS A 43 3.602 -10.170 -0.293 1.00 22.32 H new ATOM 0 HG3 LYS A 43 5.069 -10.074 -1.246 1.00 22.32 H new ATOM 0 HD2 LYS A 43 4.864 -8.815 1.509 1.00 43.22 H new ATOM 0 HD3 LYS A 43 5.322 -10.492 1.291 1.00 43.22 H new ATOM 0 HE2 LYS A 43 7.159 -9.687 -0.287 1.00 2.23 H new ATOM 0 HE3 LYS A 43 6.764 -8.049 0.192 1.00 2.23 H new ATOM 0 HZ1 LYS A 43 8.590 -8.926 1.494 1.00 31.15 H new ATOM 0 HZ2 LYS A 43 7.252 -8.635 2.497 1.00 31.15 H new ATOM 0 HZ3 LYS A 43 7.635 -10.222 2.033 1.00 31.15 H new ATOM 104 N LEU A 44 1.227 -8.892 -1.523 1.00 74.13 N ATOM 105 CA LEU A 44 0.063 -9.767 -1.440 1.00 34.53 C ATOM 106 C LEU A 44 -0.486 -10.078 -2.829 1.00 14.44 C ATOM 107 O LEU A 44 -0.697 -11.240 -3.179 1.00 3.44 O ATOM 108 CB LEU A 44 -1.026 -9.121 -0.581 1.00 41.23 C ATOM 109 CG LEU A 44 -0.610 -8.708 0.831 1.00 31.32 C ATOM 110 CD1 LEU A 44 -1.814 -8.218 1.620 1.00 32.23 C ATOM 111 CD2 LEU A 44 0.064 -9.869 1.549 1.00 51.41 C ATOM 0 H LEU A 44 1.173 -8.061 -0.934 1.00 74.13 H new ATOM 0 HA LEU A 44 0.376 -10.702 -0.976 1.00 34.53 H new ATOM 0 HB2 LEU A 44 -1.396 -8.238 -1.102 1.00 41.23 H new ATOM 0 HB3 LEU A 44 -1.860 -9.818 -0.503 1.00 41.23 H new ATOM 0 HG LEU A 44 0.106 -7.889 0.754 1.00 31.32 H new ATOM 0 HD11 LEU A 44 -1.499 -7.928 2.622 1.00 32.23 H new ATOM 0 HD12 LEU A 44 -2.254 -7.358 1.115 1.00 32.23 H new ATOM 0 HD13 LEU A 44 -2.553 -9.016 1.689 1.00 32.23 H new ATOM 0 HD21 LEU A 44 0.354 -9.557 2.553 1.00 51.41 H new ATOM 0 HD22 LEU A 44 -0.629 -10.708 1.615 1.00 51.41 H new ATOM 0 HD23 LEU A 44 0.951 -10.175 0.994 1.00 51.41 H new ATOM 123 N CYS A 45 -0.714 -9.032 -3.616 1.00 33.22 N ATOM 124 CA CYS A 45 -1.238 -9.193 -4.968 1.00 5.11 C ATOM 125 C CYS A 45 -0.256 -9.966 -5.842 1.00 71.43 C ATOM 126 O CYS A 45 -0.649 -10.859 -6.592 1.00 53.05 O ATOM 127 CB CYS A 45 -1.527 -7.826 -5.591 1.00 21.42 C ATOM 128 SG CYS A 45 -2.916 -6.950 -4.835 1.00 50.10 S ATOM 0 H CYS A 45 -0.544 -8.064 -3.342 1.00 33.22 H new ATOM 0 HA CYS A 45 -2.167 -9.760 -4.907 1.00 5.11 H new ATOM 0 HB2 CYS A 45 -0.634 -7.206 -5.512 1.00 21.42 H new ATOM 0 HB3 CYS A 45 -1.730 -7.958 -6.654 1.00 21.42 H new ATOM 0 HG CYS A 45 -2.488 -6.242 -3.832 1.00 50.10 H new ATOM 134 N GLU A 46 1.022 -9.616 -5.741 1.00 3.02 N ATOM 135 CA GLU A 46 2.059 -10.276 -6.525 1.00 22.40 C ATOM 136 C GLU A 46 1.975 -11.792 -6.372 1.00 33.31 C ATOM 137 O GLU A 46 2.310 -12.540 -7.291 1.00 41.41 O ATOM 138 CB GLU A 46 3.444 -9.786 -6.097 1.00 11.05 C ATOM 139 CG GLU A 46 3.889 -8.520 -6.809 1.00 72.15 C ATOM 140 CD GLU A 46 4.441 -8.794 -8.195 1.00 74.20 C ATOM 141 OE1 GLU A 46 5.677 -8.732 -8.364 1.00 14.04 O ATOM 142 OE2 GLU A 46 3.637 -9.070 -9.110 1.00 64.33 O ATOM 0 H GLU A 46 1.364 -8.879 -5.124 1.00 3.02 H new ATOM 0 HA GLU A 46 1.900 -10.024 -7.574 1.00 22.40 H new ATOM 0 HB2 GLU A 46 3.440 -9.606 -5.022 1.00 11.05 H new ATOM 0 HB3 GLU A 46 4.173 -10.574 -6.285 1.00 11.05 H new ATOM 0 HG2 GLU A 46 3.044 -7.835 -6.887 1.00 72.15 H new ATOM 0 HG3 GLU A 46 4.651 -8.020 -6.211 1.00 72.15 H new ATOM 149 N TYR A 47 1.525 -12.239 -5.204 1.00 51.35 N ATOM 150 CA TYR A 47 1.399 -13.665 -4.929 1.00 12.12 C ATOM 151 C TYR A 47 0.000 -14.165 -5.276 1.00 61.44 C ATOM 152 O TYR A 47 -0.183 -15.326 -5.641 1.00 0.01 O ATOM 153 CB TYR A 47 1.703 -13.950 -3.457 1.00 65.12 C ATOM 154 CG TYR A 47 3.180 -14.075 -3.158 1.00 23.12 C ATOM 155 CD1 TYR A 47 4.067 -13.062 -3.502 1.00 71.11 C ATOM 156 CD2 TYR A 47 3.689 -15.206 -2.532 1.00 22.13 C ATOM 157 CE1 TYR A 47 5.417 -13.172 -3.231 1.00 62.13 C ATOM 158 CE2 TYR A 47 5.038 -15.324 -2.256 1.00 35.03 C ATOM 159 CZ TYR A 47 5.897 -14.305 -2.607 1.00 45.45 C ATOM 160 OH TYR A 47 7.242 -14.419 -2.335 1.00 54.15 O ATOM 0 H TYR A 47 1.242 -11.634 -4.433 1.00 51.35 H new ATOM 0 HA TYR A 47 2.120 -14.195 -5.552 1.00 12.12 H new ATOM 0 HB2 TYR A 47 1.283 -13.150 -2.846 1.00 65.12 H new ATOM 0 HB3 TYR A 47 1.202 -14.872 -3.163 1.00 65.12 H new ATOM 0 HD1 TYR A 47 3.694 -12.173 -3.990 1.00 71.11 H new ATOM 0 HD2 TYR A 47 3.019 -16.007 -2.256 1.00 22.13 H new ATOM 0 HE1 TYR A 47 6.093 -12.376 -3.506 1.00 62.13 H new ATOM 0 HE2 TYR A 47 5.417 -16.210 -1.768 1.00 35.03 H new ATOM 0 HH TYR A 47 7.415 -15.276 -1.892 1.00 54.15 H new ATOM 170 N ASN A 48 -0.984 -13.279 -5.161 1.00 61.40 N ATOM 171 CA ASN A 48 -2.367 -13.630 -5.463 1.00 10.21 C ATOM 172 C ASN A 48 -2.661 -13.452 -6.949 1.00 71.34 C ATOM 173 O ASN A 48 -3.805 -13.580 -7.387 1.00 1.34 O ATOM 174 CB ASN A 48 -3.325 -12.770 -4.636 1.00 1.11 C ATOM 175 CG ASN A 48 -3.229 -13.063 -3.151 1.00 13.20 C ATOM 176 OD1 ASN A 48 -3.121 -12.149 -2.333 1.00 34.55 O ATOM 177 ND2 ASN A 48 -3.268 -14.342 -2.797 1.00 12.03 N ATOM 0 H ASN A 48 -0.850 -12.313 -4.861 1.00 61.40 H new ATOM 0 HA ASN A 48 -2.515 -14.679 -5.204 1.00 10.21 H new ATOM 0 HB2 ASN A 48 -3.106 -11.717 -4.811 1.00 1.11 H new ATOM 0 HB3 ASN A 48 -4.347 -12.943 -4.973 1.00 1.11 H new ATOM 0 HD21 ASN A 48 -3.208 -14.601 -1.812 1.00 12.03 H new ATOM 0 HD22 ASN A 48 -3.358 -15.066 -3.510 1.00 12.03 H new ATOM 184 N VAL A 49 -1.620 -13.158 -7.722 1.00 52.00 N ATOM 185 CA VAL A 49 -1.766 -12.965 -9.160 1.00 2.32 C ATOM 186 C VAL A 49 -0.918 -13.965 -9.937 1.00 44.24 C ATOM 187 O VAL A 49 -1.274 -14.368 -11.045 1.00 24.53 O ATOM 188 CB VAL A 49 -1.368 -11.537 -9.577 1.00 43.53 C ATOM 189 CG1 VAL A 49 0.120 -11.311 -9.357 1.00 2.34 C ATOM 190 CG2 VAL A 49 -1.745 -11.282 -11.029 1.00 5.31 C ATOM 0 H VAL A 49 -0.667 -13.048 -7.376 1.00 52.00 H new ATOM 0 HA VAL A 49 -2.818 -13.125 -9.396 1.00 2.32 H new ATOM 0 HB VAL A 49 -1.914 -10.830 -8.953 1.00 43.53 H new ATOM 0 HG11 VAL A 49 0.382 -10.297 -9.657 1.00 2.34 H new ATOM 0 HG12 VAL A 49 0.357 -11.450 -8.302 1.00 2.34 H new ATOM 0 HG13 VAL A 49 0.688 -12.024 -9.954 1.00 2.34 H new ATOM 0 HG21 VAL A 49 -1.457 -10.268 -11.307 1.00 5.31 H new ATOM 0 HG22 VAL A 49 -1.227 -11.995 -11.670 1.00 5.31 H new ATOM 0 HG23 VAL A 49 -2.822 -11.399 -11.151 1.00 5.31 H new ATOM 200 N PHE A 50 0.206 -14.362 -9.350 1.00 45.41 N ATOM 201 CA PHE A 50 1.107 -15.315 -9.988 1.00 11.01 C ATOM 202 C PHE A 50 1.317 -16.540 -9.103 1.00 64.10 C ATOM 203 O PHE A 50 1.512 -17.651 -9.597 1.00 60.14 O ATOM 204 CB PHE A 50 2.453 -14.653 -10.291 1.00 31.40 C ATOM 205 CG PHE A 50 3.154 -15.239 -11.483 1.00 72.13 C ATOM 206 CD1 PHE A 50 2.808 -14.849 -12.767 1.00 62.42 C ATOM 207 CD2 PHE A 50 4.158 -16.180 -11.320 1.00 51.12 C ATOM 208 CE1 PHE A 50 3.451 -15.386 -13.867 1.00 24.13 C ATOM 209 CE2 PHE A 50 4.805 -16.720 -12.416 1.00 12.33 C ATOM 210 CZ PHE A 50 4.450 -16.323 -13.691 1.00 24.35 C ATOM 0 H PHE A 50 0.515 -14.039 -8.433 1.00 45.41 H new ATOM 0 HA PHE A 50 0.651 -15.638 -10.924 1.00 11.01 H new ATOM 0 HB2 PHE A 50 2.295 -13.588 -10.460 1.00 31.40 H new ATOM 0 HB3 PHE A 50 3.099 -14.745 -9.418 1.00 31.40 H new ATOM 0 HD1 PHE A 50 2.027 -14.117 -12.910 1.00 62.42 H new ATOM 0 HD2 PHE A 50 4.438 -16.495 -10.326 1.00 51.12 H new ATOM 0 HE1 PHE A 50 3.172 -15.073 -14.862 1.00 24.13 H new ATOM 0 HE2 PHE A 50 5.587 -17.451 -12.276 1.00 12.33 H new ATOM 0 HZ PHE A 50 4.953 -16.745 -14.549 1.00 24.35 H new ATOM 220 N HIS A 51 1.278 -16.329 -7.791 1.00 74.02 N ATOM 221 CA HIS A 51 1.464 -17.416 -6.836 1.00 52.40 C ATOM 222 C HIS A 51 0.120 -17.996 -6.405 1.00 64.31 C ATOM 223 O HIS A 51 0.004 -18.585 -5.331 1.00 71.54 O ATOM 224 CB HIS A 51 2.235 -16.920 -5.612 1.00 73.30 C ATOM 225 CG HIS A 51 3.160 -17.945 -5.032 1.00 62.11 C ATOM 226 ND1 HIS A 51 2.805 -18.777 -3.992 1.00 34.34 N ATOM 227 CD2 HIS A 51 4.434 -18.271 -5.354 1.00 71.11 C ATOM 228 CE1 HIS A 51 3.820 -19.569 -3.698 1.00 21.54 C ATOM 229 NE2 HIS A 51 4.821 -19.283 -4.510 1.00 41.13 N ATOM 0 H HIS A 51 1.119 -15.416 -7.365 1.00 74.02 H new ATOM 0 HA HIS A 51 2.039 -18.203 -7.325 1.00 52.40 H new ATOM 0 HB2 HIS A 51 2.812 -16.037 -5.889 1.00 73.30 H new ATOM 0 HB3 HIS A 51 1.524 -16.609 -4.846 1.00 73.30 H new ATOM 0 HD2 HIS A 51 5.034 -17.819 -6.130 1.00 71.11 H new ATOM 0 HE1 HIS A 51 3.830 -20.323 -2.925 1.00 21.54 H new ATOM 0 HE2 HIS A 51 5.733 -19.739 -4.510 1.00 41.13 H new ATOM 237 N ASN A 52 -0.891 -17.825 -7.250 1.00 13.12 N ATOM 238 CA ASN A 52 -2.227 -18.331 -6.955 1.00 50.03 C ATOM 239 C ASN A 52 -2.785 -19.115 -8.139 1.00 40.13 C ATOM 240 O ASN A 52 -2.218 -19.098 -9.232 1.00 71.31 O ATOM 241 CB ASN A 52 -3.167 -17.176 -6.606 1.00 11.43 C ATOM 242 CG ASN A 52 -3.731 -16.496 -7.838 1.00 52.14 C ATOM 243 OD1 ASN A 52 -2.859 -15.871 -8.621 1.00 41.23 O flip ATOM 244 ND2 ASN A 52 -4.937 -16.533 -8.084 1.00 2.25 N flip ATOM 0 H ASN A 52 -0.811 -17.340 -8.144 1.00 13.12 H new ATOM 0 HA ASN A 52 -2.153 -19.002 -6.099 1.00 50.03 H new ATOM 0 HB2 ASN A 52 -3.987 -17.551 -5.994 1.00 11.43 H new ATOM 0 HB3 ASN A 52 -2.630 -16.443 -6.004 1.00 11.43 H new ATOM 0 HD21 ASN A 52 -5.571 -17.025 -7.454 1.00 2.25 H new ATOM 0 HD22 ASN A 52 -5.302 -16.072 -8.917 1.00 2.25 H new ATOM 251 N LYS A 53 -3.900 -19.801 -7.915 1.00 15.04 N ATOM 252 CA LYS A 53 -4.538 -20.590 -8.962 1.00 21.22 C ATOM 253 C LYS A 53 -6.054 -20.424 -8.922 1.00 23.42 C ATOM 254 O LYS A 53 -6.574 -19.529 -8.255 1.00 23.22 O ATOM 255 CB LYS A 53 -4.172 -22.068 -8.809 1.00 62.33 C ATOM 256 CG LYS A 53 -4.848 -22.744 -7.629 1.00 3.33 C ATOM 257 CD LYS A 53 -3.845 -23.491 -6.765 1.00 15.53 C ATOM 258 CE LYS A 53 -2.849 -22.540 -6.118 1.00 53.04 C ATOM 259 NZ LYS A 53 -2.457 -22.991 -4.754 1.00 52.24 N ATOM 0 H LYS A 53 -4.381 -19.827 -7.016 1.00 15.04 H new ATOM 0 HA LYS A 53 -4.176 -20.230 -9.925 1.00 21.22 H new ATOM 0 HB2 LYS A 53 -4.442 -22.597 -9.723 1.00 62.33 H new ATOM 0 HB3 LYS A 53 -3.091 -22.156 -8.697 1.00 62.33 H new ATOM 0 HG2 LYS A 53 -5.363 -21.996 -7.026 1.00 3.33 H new ATOM 0 HG3 LYS A 53 -5.606 -23.438 -7.991 1.00 3.33 H new ATOM 0 HD2 LYS A 53 -4.373 -24.048 -5.991 1.00 15.53 H new ATOM 0 HD3 LYS A 53 -3.311 -24.220 -7.374 1.00 15.53 H new ATOM 0 HE2 LYS A 53 -1.960 -22.463 -6.745 1.00 53.04 H new ATOM 0 HE3 LYS A 53 -3.285 -21.543 -6.059 1.00 53.04 H new ATOM 0 HZ1 LYS A 53 -1.778 -22.317 -4.347 1.00 52.24 H new ATOM 0 HZ2 LYS A 53 -3.301 -23.040 -4.149 1.00 52.24 H new ATOM 0 HZ3 LYS A 53 -2.018 -23.932 -4.812 1.00 52.24 H new ATOM 273 N THR A 54 -6.759 -21.294 -9.639 1.00 1.30 N ATOM 274 CA THR A 54 -8.215 -21.244 -9.685 1.00 3.41 C ATOM 275 C THR A 54 -8.703 -19.878 -10.154 1.00 73.02 C ATOM 276 O THR A 54 -9.282 -19.115 -9.380 1.00 60.04 O ATOM 277 CB THR A 54 -8.831 -21.551 -8.307 1.00 72.23 C ATOM 278 OG1 THR A 54 -8.312 -22.787 -7.803 1.00 52.02 O ATOM 279 CG2 THR A 54 -10.348 -21.632 -8.399 1.00 4.12 C ATOM 0 H THR A 54 -6.345 -22.042 -10.196 1.00 1.30 H new ATOM 0 HA THR A 54 -8.536 -22.005 -10.396 1.00 3.41 H new ATOM 0 HB THR A 54 -8.566 -20.742 -7.626 1.00 72.23 H new ATOM 0 HG1 THR A 54 -8.707 -22.974 -6.926 1.00 52.02 H new ATOM 0 HG21 THR A 54 -10.761 -21.850 -7.414 1.00 4.12 H new ATOM 0 HG22 THR A 54 -10.742 -20.680 -8.756 1.00 4.12 H new ATOM 0 HG23 THR A 54 -10.629 -22.424 -9.093 1.00 4.12 H new ATOM 287 N PHE A 55 -8.468 -19.576 -11.427 1.00 4.44 N ATOM 288 CA PHE A 55 -8.884 -18.301 -11.999 1.00 41.31 C ATOM 289 C PHE A 55 -10.366 -18.324 -12.359 1.00 75.53 C ATOM 290 O PHE A 55 -10.849 -19.271 -12.981 1.00 12.45 O ATOM 291 CB PHE A 55 -8.051 -17.979 -13.241 1.00 63.05 C ATOM 292 CG PHE A 55 -6.746 -17.304 -12.930 1.00 24.32 C ATOM 293 CD1 PHE A 55 -6.212 -16.364 -13.797 1.00 31.25 C ATOM 294 CD2 PHE A 55 -6.052 -17.611 -11.770 1.00 42.41 C ATOM 295 CE1 PHE A 55 -5.011 -15.741 -13.513 1.00 34.05 C ATOM 296 CE2 PHE A 55 -4.851 -16.990 -11.481 1.00 31.54 C ATOM 297 CZ PHE A 55 -4.330 -16.056 -12.353 1.00 44.54 C ATOM 0 H PHE A 55 -7.992 -20.197 -12.082 1.00 4.44 H new ATOM 0 HA PHE A 55 -8.722 -17.526 -11.250 1.00 41.31 H new ATOM 0 HB2 PHE A 55 -7.852 -18.903 -13.785 1.00 63.05 H new ATOM 0 HB3 PHE A 55 -8.633 -17.338 -13.903 1.00 63.05 H new ATOM 0 HD1 PHE A 55 -6.740 -16.115 -14.705 1.00 31.25 H new ATOM 0 HD2 PHE A 55 -6.454 -18.343 -11.085 1.00 42.41 H new ATOM 0 HE1 PHE A 55 -4.606 -15.010 -14.197 1.00 34.05 H new ATOM 0 HE2 PHE A 55 -4.321 -17.236 -10.573 1.00 31.54 H new ATOM 0 HZ PHE A 55 -3.391 -15.572 -12.129 1.00 44.54 H new ATOM 307 N GLU A 56 -11.082 -17.277 -11.964 1.00 15.44 N ATOM 308 CA GLU A 56 -12.510 -17.178 -12.244 1.00 31.15 C ATOM 309 C GLU A 56 -12.905 -15.738 -12.555 1.00 53.44 C ATOM 310 O GLU A 56 -12.063 -14.839 -12.563 1.00 54.53 O ATOM 311 CB GLU A 56 -13.322 -17.695 -11.054 1.00 74.34 C ATOM 312 CG GLU A 56 -12.796 -19.000 -10.479 1.00 53.51 C ATOM 313 CD GLU A 56 -13.759 -19.632 -9.493 1.00 23.41 C ATOM 314 OE1 GLU A 56 -13.466 -19.606 -8.279 1.00 62.21 O ATOM 315 OE2 GLU A 56 -14.804 -20.154 -9.934 1.00 41.33 O ATOM 0 H GLU A 56 -10.697 -16.485 -11.449 1.00 15.44 H new ATOM 0 HA GLU A 56 -12.726 -17.793 -13.118 1.00 31.15 H new ATOM 0 HB2 GLU A 56 -13.325 -16.937 -10.270 1.00 74.34 H new ATOM 0 HB3 GLU A 56 -14.357 -17.836 -11.365 1.00 74.34 H new ATOM 0 HG2 GLU A 56 -12.603 -19.700 -11.292 1.00 53.51 H new ATOM 0 HG3 GLU A 56 -11.843 -18.816 -9.984 1.00 53.51 H new ATOM 322 N LEU A 57 -14.191 -15.526 -12.813 1.00 13.24 N ATOM 323 CA LEU A 57 -14.700 -14.195 -13.126 1.00 3.20 C ATOM 324 C LEU A 57 -14.025 -13.136 -12.260 1.00 20.24 C ATOM 325 O LEU A 57 -13.435 -13.433 -11.221 1.00 2.14 O ATOM 326 CB LEU A 57 -16.215 -14.146 -12.924 1.00 12.43 C ATOM 327 CG LEU A 57 -16.767 -14.995 -11.778 1.00 13.40 C ATOM 328 CD1 LEU A 57 -17.744 -14.187 -10.938 1.00 12.22 C ATOM 329 CD2 LEU A 57 -17.437 -16.249 -12.319 1.00 20.52 C ATOM 0 H LEU A 57 -14.900 -16.259 -12.812 1.00 13.24 H new ATOM 0 HA LEU A 57 -14.472 -13.982 -14.171 1.00 3.20 H new ATOM 0 HB2 LEU A 57 -16.505 -13.109 -12.754 1.00 12.43 H new ATOM 0 HB3 LEU A 57 -16.695 -14.464 -13.849 1.00 12.43 H new ATOM 0 HG LEU A 57 -15.935 -15.297 -11.141 1.00 13.40 H new ATOM 0 HD11 LEU A 57 -18.127 -14.807 -10.127 1.00 12.22 H new ATOM 0 HD12 LEU A 57 -17.234 -13.319 -10.521 1.00 12.22 H new ATOM 0 HD13 LEU A 57 -18.573 -13.855 -11.563 1.00 12.22 H new ATOM 0 HD21 LEU A 57 -17.824 -16.841 -11.490 1.00 20.52 H new ATOM 0 HD22 LEU A 57 -18.258 -15.967 -12.978 1.00 20.52 H new ATOM 0 HD23 LEU A 57 -16.710 -16.838 -12.877 1.00 20.52 H new ATOM 341 N PRO A 58 -14.115 -11.870 -12.694 1.00 64.42 N ATOM 342 CA PRO A 58 -13.521 -10.741 -11.972 1.00 31.54 C ATOM 343 C PRO A 58 -14.245 -10.447 -10.662 1.00 45.41 C ATOM 344 O PRO A 58 -14.225 -9.317 -10.172 1.00 72.40 O ATOM 345 CB PRO A 58 -13.682 -9.572 -12.946 1.00 70.35 C ATOM 346 CG PRO A 58 -14.846 -9.946 -13.797 1.00 75.12 C ATOM 347 CD PRO A 58 -14.803 -11.444 -13.924 1.00 41.21 C ATOM 0 HA PRO A 58 -12.487 -10.937 -11.688 1.00 31.54 H new ATOM 0 HB2 PRO A 58 -13.863 -8.637 -12.416 1.00 70.35 H new ATOM 0 HB3 PRO A 58 -12.783 -9.429 -13.545 1.00 70.35 H new ATOM 0 HG2 PRO A 58 -15.782 -9.620 -13.343 1.00 75.12 H new ATOM 0 HG3 PRO A 58 -14.783 -9.470 -14.775 1.00 75.12 H new ATOM 0 HD2 PRO A 58 -15.804 -11.870 -13.993 1.00 41.21 H new ATOM 0 HD3 PRO A 58 -14.261 -11.756 -14.817 1.00 41.21 H new ATOM 355 N ARG A 59 -14.881 -11.469 -10.100 1.00 55.31 N ATOM 356 CA ARG A 59 -15.612 -11.318 -8.847 1.00 61.13 C ATOM 357 C ARG A 59 -15.626 -12.628 -8.066 1.00 33.54 C ATOM 358 O ARG A 59 -16.683 -13.218 -7.842 1.00 13.41 O ATOM 359 CB ARG A 59 -17.045 -10.859 -9.120 1.00 53.30 C ATOM 360 CG ARG A 59 -17.193 -9.349 -9.215 1.00 14.00 C ATOM 361 CD ARG A 59 -16.947 -8.680 -7.872 1.00 11.50 C ATOM 362 NE ARG A 59 -17.267 -7.255 -7.904 1.00 5.21 N ATOM 363 CZ ARG A 59 -17.381 -6.503 -6.815 1.00 12.21 C ATOM 364 NH1 ARG A 59 -17.203 -7.037 -5.615 1.00 20.15 N ATOM 365 NH2 ARG A 59 -17.674 -5.213 -6.925 1.00 72.43 N ATOM 0 H ARG A 59 -14.905 -12.410 -10.492 1.00 55.31 H new ATOM 0 HA ARG A 59 -15.104 -10.562 -8.247 1.00 61.13 H new ATOM 0 HB2 ARG A 59 -17.391 -11.309 -10.051 1.00 53.30 H new ATOM 0 HB3 ARG A 59 -17.694 -11.230 -8.327 1.00 53.30 H new ATOM 0 HG2 ARG A 59 -16.490 -8.959 -9.951 1.00 14.00 H new ATOM 0 HG3 ARG A 59 -18.194 -9.102 -9.568 1.00 14.00 H new ATOM 0 HD2 ARG A 59 -17.550 -9.170 -7.107 1.00 11.50 H new ATOM 0 HD3 ARG A 59 -15.903 -8.811 -7.588 1.00 11.50 H new ATOM 0 HE ARG A 59 -17.411 -6.813 -8.812 1.00 5.21 H new ATOM 0 HH11 ARG A 59 -16.978 -8.028 -5.526 1.00 20.15 H new ATOM 0 HH12 ARG A 59 -17.291 -6.457 -4.781 1.00 20.15 H new ATOM 0 HH21 ARG A 59 -17.812 -4.798 -7.847 1.00 72.43 H new ATOM 0 HH22 ARG A 59 -17.761 -4.637 -6.088 1.00 72.43 H new ATOM 379 N ALA A 60 -14.446 -13.079 -7.653 1.00 42.34 N ATOM 380 CA ALA A 60 -14.323 -14.318 -6.896 1.00 2.22 C ATOM 381 C ALA A 60 -12.859 -14.689 -6.685 1.00 30.33 C ATOM 382 O ALA A 60 -12.245 -14.294 -5.693 1.00 73.24 O ATOM 383 CB ALA A 60 -15.059 -15.445 -7.605 1.00 25.20 C ATOM 0 H ALA A 60 -13.561 -12.604 -7.830 1.00 42.34 H new ATOM 0 HA ALA A 60 -14.776 -14.163 -5.917 1.00 2.22 H new ATOM 0 HB1 ALA A 60 -14.959 -16.364 -7.028 1.00 25.20 H new ATOM 0 HB2 ALA A 60 -16.114 -15.188 -7.698 1.00 25.20 H new ATOM 0 HB3 ALA A 60 -14.632 -15.591 -8.597 1.00 25.20 H new ATOM 389 N ARG A 61 -12.306 -15.452 -7.622 1.00 43.54 N ATOM 390 CA ARG A 61 -10.914 -15.878 -7.537 1.00 51.24 C ATOM 391 C ARG A 61 -10.566 -16.320 -6.119 1.00 14.31 C ATOM 392 O ARG A 61 -10.117 -15.518 -5.300 1.00 51.31 O ATOM 393 CB ARG A 61 -9.984 -14.744 -7.972 1.00 64.13 C ATOM 394 CG ARG A 61 -10.302 -14.191 -9.352 1.00 5.42 C ATOM 395 CD ARG A 61 -9.050 -13.684 -10.051 1.00 3.44 C ATOM 396 NE ARG A 61 -8.940 -14.194 -11.415 1.00 3.44 N ATOM 397 CZ ARG A 61 -8.307 -13.552 -12.390 1.00 44.04 C ATOM 398 NH1 ARG A 61 -7.730 -12.382 -12.154 1.00 25.14 N ATOM 399 NH2 ARG A 61 -8.249 -14.081 -13.606 1.00 14.10 N ATOM 0 H ARG A 61 -12.800 -15.788 -8.449 1.00 43.54 H new ATOM 0 HA ARG A 61 -10.779 -16.727 -8.207 1.00 51.24 H new ATOM 0 HB2 ARG A 61 -10.045 -13.936 -7.243 1.00 64.13 H new ATOM 0 HB3 ARG A 61 -8.956 -15.105 -7.963 1.00 64.13 H new ATOM 0 HG2 ARG A 61 -10.769 -14.968 -9.958 1.00 5.42 H new ATOM 0 HG3 ARG A 61 -11.024 -13.379 -9.262 1.00 5.42 H new ATOM 0 HD2 ARG A 61 -9.062 -12.594 -10.071 1.00 3.44 H new ATOM 0 HD3 ARG A 61 -8.170 -13.982 -9.480 1.00 3.44 H new ATOM 0 HE ARG A 61 -9.373 -15.092 -11.630 1.00 3.44 H new ATOM 0 HH11 ARG A 61 -7.771 -11.972 -11.221 1.00 25.14 H new ATOM 0 HH12 ARG A 61 -7.245 -11.892 -12.905 1.00 25.14 H new ATOM 0 HH21 ARG A 61 -8.691 -14.981 -13.792 1.00 14.10 H new ATOM 0 HH22 ARG A 61 -7.763 -13.587 -14.354 1.00 14.10 H new ATOM 413 N VAL A 62 -10.778 -17.601 -5.835 1.00 50.00 N ATOM 414 CA VAL A 62 -10.487 -18.150 -4.516 1.00 62.01 C ATOM 415 C VAL A 62 -9.040 -17.883 -4.117 1.00 62.31 C ATOM 416 O VAL A 62 -8.137 -17.926 -4.952 1.00 32.52 O ATOM 417 CB VAL A 62 -10.749 -19.667 -4.469 1.00 55.02 C ATOM 418 CG1 VAL A 62 -12.114 -19.991 -5.058 1.00 20.31 C ATOM 419 CG2 VAL A 62 -9.650 -20.421 -5.203 1.00 14.52 C ATOM 0 H VAL A 62 -11.150 -18.278 -6.501 1.00 50.00 H new ATOM 0 HA VAL A 62 -11.153 -17.652 -3.812 1.00 62.01 H new ATOM 0 HB VAL A 62 -10.744 -19.987 -3.427 1.00 55.02 H new ATOM 0 HG11 VAL A 62 -12.282 -21.067 -5.017 1.00 20.31 H new ATOM 0 HG12 VAL A 62 -12.888 -19.481 -4.485 1.00 20.31 H new ATOM 0 HG13 VAL A 62 -12.151 -19.658 -6.095 1.00 20.31 H new ATOM 0 HG21 VAL A 62 -9.852 -21.491 -5.160 1.00 14.52 H new ATOM 0 HG22 VAL A 62 -9.621 -20.099 -6.244 1.00 14.52 H new ATOM 0 HG23 VAL A 62 -8.689 -20.213 -4.732 1.00 14.52 H new ATOM 429 N ASN A 63 -8.827 -17.608 -2.834 1.00 44.25 N ATOM 430 CA ASN A 63 -7.488 -17.334 -2.324 1.00 13.32 C ATOM 431 C ASN A 63 -6.955 -18.523 -1.530 1.00 41.51 C ATOM 432 O ASN A 63 -7.667 -19.109 -0.714 1.00 41.11 O ATOM 433 CB ASN A 63 -7.502 -16.083 -1.443 1.00 12.12 C ATOM 434 CG ASN A 63 -8.253 -16.299 -0.143 1.00 75.34 C ATOM 435 OD1 ASN A 63 -7.677 -16.730 0.856 1.00 40.24 O ATOM 436 ND2 ASN A 63 -9.547 -16.001 -0.152 1.00 35.15 N ATOM 0 H ASN A 63 -9.563 -17.569 -2.129 1.00 44.25 H new ATOM 0 HA ASN A 63 -6.829 -17.164 -3.175 1.00 13.32 H new ATOM 0 HB2 ASN A 63 -6.477 -15.786 -1.222 1.00 12.12 H new ATOM 0 HB3 ASN A 63 -7.961 -15.261 -1.992 1.00 12.12 H new ATOM 0 HD21 ASN A 63 -10.105 -16.127 0.692 1.00 35.15 H new ATOM 0 HD22 ASN A 63 -9.983 -15.646 -1.003 1.00 35.15 H new ATOM 443 N THR A 64 -5.696 -18.873 -1.774 1.00 70.54 N ATOM 444 CA THR A 64 -5.067 -19.992 -1.084 1.00 3.12 C ATOM 445 C THR A 64 -5.078 -19.783 0.426 1.00 10.50 C ATOM 446 O THR A 64 -5.129 -18.650 0.906 1.00 50.54 O ATOM 447 CB THR A 64 -3.613 -20.195 -1.552 1.00 11.14 C ATOM 448 OG1 THR A 64 -3.084 -21.403 -0.995 1.00 25.21 O ATOM 449 CG2 THR A 64 -2.743 -19.017 -1.140 1.00 42.12 C ATOM 0 H THR A 64 -5.092 -18.397 -2.444 1.00 70.54 H new ATOM 0 HA THR A 64 -5.648 -20.881 -1.329 1.00 3.12 H new ATOM 0 HB THR A 64 -3.611 -20.265 -2.640 1.00 11.14 H new ATOM 0 HG1 THR A 64 -2.160 -21.526 -1.298 1.00 25.21 H new ATOM 0 HG21 THR A 64 -1.721 -19.183 -1.481 1.00 42.12 H new ATOM 0 HG22 THR A 64 -3.132 -18.103 -1.589 1.00 42.12 H new ATOM 0 HG23 THR A 64 -2.752 -18.920 -0.054 1.00 42.12 H new TER 457 THR A 64