USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 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 K(o=0,f=-1.4) 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= -0.355 X(o=-0.36,f=-0.17) USER MOD Single : A 51 HIS : no HD1:sc= -0.0335 X(o=-0.034,f=-0.22) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.262 F(o=-2,f=-0.26) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN :FLIP amide:sc= 0.00756 F(o=-0.97,f=0.0076) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.354 0.149 0.309 1.00 64.53 N ATOM 2 CA ILE A 38 1.985 0.118 -1.005 1.00 74.53 C ATOM 3 C ILE A 38 2.651 -1.229 -1.264 1.00 21.54 C ATOM 4 O ILE A 38 2.210 -1.998 -2.117 1.00 72.22 O ATOM 5 CB ILE A 38 3.035 1.234 -1.152 1.00 42.03 C ATOM 6 CG1 ILE A 38 2.400 2.600 -0.885 1.00 2.21 C ATOM 7 CG2 ILE A 38 3.658 1.196 -2.540 1.00 21.22 C ATOM 8 CD1 ILE A 38 3.408 3.722 -0.764 1.00 60.32 C ATOM 0 HA ILE A 38 1.194 0.276 -1.738 1.00 74.53 H new ATOM 0 HB ILE A 38 3.823 1.070 -0.417 1.00 42.03 H new ATOM 0 HG12 ILE A 38 1.705 2.832 -1.692 1.00 2.21 H new ATOM 0 HG13 ILE A 38 1.816 2.547 0.034 1.00 2.21 H new ATOM 0 HG21 ILE A 38 4.398 1.991 -2.628 1.00 21.22 H new ATOM 0 HG22 ILE A 38 4.141 0.231 -2.696 1.00 21.22 H new ATOM 0 HG23 ILE A 38 2.881 1.338 -3.291 1.00 21.22 H new ATOM 0 HD11 ILE A 38 2.887 4.661 -0.575 1.00 60.32 H new ATOM 0 HD12 ILE A 38 4.088 3.512 0.061 1.00 60.32 H new ATOM 0 HD13 ILE A 38 3.976 3.803 -1.691 1.00 60.32 H new ATOM 20 N ALA A 39 3.716 -1.509 -0.519 1.00 34.32 N ATOM 21 CA ALA A 39 4.441 -2.765 -0.664 1.00 70.22 C ATOM 22 C ALA A 39 3.582 -3.949 -0.233 1.00 15.32 C ATOM 23 O ALA A 39 3.787 -5.075 -0.687 1.00 14.30 O ATOM 24 CB ALA A 39 5.731 -2.726 0.141 1.00 1.14 C ATOM 0 H ALA A 39 4.095 -0.883 0.191 1.00 34.32 H new ATOM 0 HA ALA A 39 4.687 -2.893 -1.718 1.00 70.22 H new ATOM 0 HB1 ALA A 39 6.262 -3.671 0.023 1.00 1.14 H new ATOM 0 HB2 ALA A 39 6.359 -1.910 -0.217 1.00 1.14 H new ATOM 0 HB3 ALA A 39 5.498 -2.570 1.194 1.00 1.14 H new ATOM 30 N ILE A 40 2.620 -3.686 0.646 1.00 22.52 N ATOM 31 CA ILE A 40 1.730 -4.731 1.138 1.00 10.40 C ATOM 32 C ILE A 40 0.743 -5.164 0.060 1.00 71.44 C ATOM 33 O ILE A 40 0.747 -6.317 -0.374 1.00 31.43 O ATOM 34 CB ILE A 40 0.945 -4.263 2.378 1.00 25.42 C ATOM 35 CG1 ILE A 40 1.892 -4.073 3.565 1.00 33.24 C ATOM 36 CG2 ILE A 40 -0.148 -5.264 2.721 1.00 55.32 C ATOM 37 CD1 ILE A 40 2.665 -2.774 3.520 1.00 52.22 C ATOM 0 H ILE A 40 2.437 -2.760 1.032 1.00 22.52 H new ATOM 0 HA ILE A 40 2.359 -5.578 1.414 1.00 10.40 H new ATOM 0 HB ILE A 40 0.476 -3.305 2.154 1.00 25.42 H new ATOM 0 HG12 ILE A 40 1.315 -4.111 4.489 1.00 33.24 H new ATOM 0 HG13 ILE A 40 2.596 -4.904 3.594 1.00 33.24 H new ATOM 0 HG21 ILE A 40 -0.694 -4.920 3.599 1.00 55.32 H new ATOM 0 HG22 ILE A 40 -0.835 -5.355 1.880 1.00 55.32 H new ATOM 0 HG23 ILE A 40 0.301 -6.235 2.930 1.00 55.32 H new ATOM 0 HD11 ILE A 40 3.316 -2.707 4.392 1.00 52.22 H new ATOM 0 HD12 ILE A 40 3.269 -2.741 2.613 1.00 52.22 H new ATOM 0 HD13 ILE A 40 1.968 -1.936 3.522 1.00 52.22 H new ATOM 49 N LEU A 41 -0.101 -4.233 -0.371 1.00 62.23 N ATOM 50 CA LEU A 41 -1.094 -4.518 -1.402 1.00 25.04 C ATOM 51 C LEU A 41 -0.436 -5.116 -2.641 1.00 43.32 C ATOM 52 O LEU A 41 -0.983 -6.019 -3.272 1.00 12.11 O ATOM 53 CB LEU A 41 -1.849 -3.242 -1.776 1.00 50.23 C ATOM 54 CG LEU A 41 -3.234 -3.439 -2.395 1.00 4.52 C ATOM 55 CD1 LEU A 41 -4.281 -3.632 -1.309 1.00 25.51 C ATOM 56 CD2 LEU A 41 -3.595 -2.256 -3.281 1.00 43.52 C ATOM 0 H LEU A 41 -0.118 -3.274 -0.023 1.00 62.23 H new ATOM 0 HA LEU A 41 -1.800 -5.246 -1.002 1.00 25.04 H new ATOM 0 HB2 LEU A 41 -1.957 -2.632 -0.879 1.00 50.23 H new ATOM 0 HB3 LEU A 41 -1.237 -2.674 -2.477 1.00 50.23 H new ATOM 0 HG LEU A 41 -3.211 -4.337 -3.013 1.00 4.52 H new ATOM 0 HD11 LEU A 41 -5.260 -3.771 -1.768 1.00 25.51 H new ATOM 0 HD12 LEU A 41 -4.031 -4.511 -0.715 1.00 25.51 H new ATOM 0 HD13 LEU A 41 -4.303 -2.753 -0.665 1.00 25.51 H new ATOM 0 HD21 LEU A 41 -4.583 -2.413 -3.713 1.00 43.52 H new ATOM 0 HD22 LEU A 41 -3.600 -1.343 -2.685 1.00 43.52 H new ATOM 0 HD23 LEU A 41 -2.860 -2.163 -4.081 1.00 43.52 H new ATOM 68 N ASN A 42 0.743 -4.606 -2.983 1.00 63.21 N ATOM 69 CA ASN A 42 1.477 -5.091 -4.146 1.00 41.15 C ATOM 70 C ASN A 42 1.989 -6.509 -3.915 1.00 31.45 C ATOM 71 O ASN A 42 1.988 -7.339 -4.825 1.00 15.44 O ATOM 72 CB ASN A 42 2.649 -4.159 -4.461 1.00 0.10 C ATOM 73 CG ASN A 42 2.200 -2.865 -5.113 1.00 21.24 C ATOM 74 OD1 ASN A 42 1.100 -2.377 -4.855 1.00 52.31 O ATOM 75 ND2 ASN A 42 3.053 -2.304 -5.962 1.00 74.02 N ATOM 0 H ASN A 42 1.210 -3.857 -2.471 1.00 63.21 H new ATOM 0 HA ASN A 42 0.793 -5.105 -4.995 1.00 41.15 H new ATOM 0 HB2 ASN A 42 3.186 -3.931 -3.540 1.00 0.10 H new ATOM 0 HB3 ASN A 42 3.350 -4.671 -5.121 1.00 0.10 H new ATOM 0 HD21 ASN A 42 2.807 -1.432 -6.431 1.00 74.02 H new ATOM 0 HD22 ASN A 42 3.954 -2.745 -6.145 1.00 74.02 H new ATOM 82 N LYS A 43 2.426 -6.782 -2.690 1.00 11.23 N ATOM 83 CA LYS A 43 2.939 -8.100 -2.335 1.00 41.25 C ATOM 84 C LYS A 43 1.845 -9.157 -2.443 1.00 53.14 C ATOM 85 O LYS A 43 2.013 -10.172 -3.120 1.00 32.41 O ATOM 86 CB LYS A 43 3.509 -8.083 -0.915 1.00 74.21 C ATOM 87 CG LYS A 43 4.126 -9.405 -0.492 1.00 44.30 C ATOM 88 CD LYS A 43 5.068 -9.228 0.688 1.00 53.04 C ATOM 89 CE LYS A 43 6.448 -8.777 0.236 1.00 4.13 C ATOM 90 NZ LYS A 43 7.483 -9.035 1.276 1.00 43.25 N ATOM 0 H LYS A 43 2.435 -6.107 -1.925 1.00 11.23 H new ATOM 0 HA LYS A 43 3.735 -8.353 -3.036 1.00 41.25 H new ATOM 0 HB2 LYS A 43 4.264 -7.300 -0.845 1.00 74.21 H new ATOM 0 HB3 LYS A 43 2.714 -7.822 -0.216 1.00 74.21 H new ATOM 0 HG2 LYS A 43 3.336 -10.108 -0.226 1.00 44.30 H new ATOM 0 HG3 LYS A 43 4.670 -9.839 -1.331 1.00 44.30 H new ATOM 0 HD2 LYS A 43 4.653 -8.495 1.380 1.00 53.04 H new ATOM 0 HD3 LYS A 43 5.152 -10.169 1.233 1.00 53.04 H new ATOM 0 HE2 LYS A 43 6.718 -9.298 -0.682 1.00 4.13 H new ATOM 0 HE3 LYS A 43 6.424 -7.712 0.003 1.00 4.13 H new ATOM 0 HZ1 LYS A 43 8.410 -8.714 0.930 1.00 43.25 H new ATOM 0 HZ2 LYS A 43 7.239 -8.517 2.144 1.00 43.25 H new ATOM 0 HZ3 LYS A 43 7.524 -10.054 1.480 1.00 43.25 H new ATOM 104 N LEU A 44 0.724 -8.912 -1.774 1.00 53.42 N ATOM 105 CA LEU A 44 -0.400 -9.842 -1.796 1.00 63.02 C ATOM 106 C LEU A 44 -0.790 -10.190 -3.229 1.00 34.11 C ATOM 107 O LEU A 44 -0.821 -11.362 -3.607 1.00 54.22 O ATOM 108 CB LEU A 44 -1.599 -9.242 -1.060 1.00 22.11 C ATOM 109 CG LEU A 44 -1.638 -9.465 0.452 1.00 1.04 C ATOM 110 CD1 LEU A 44 -0.351 -8.976 1.098 1.00 45.14 C ATOM 111 CD2 LEU A 44 -2.843 -8.764 1.064 1.00 64.53 C ATOM 0 H LEU A 44 0.569 -8.077 -1.209 1.00 53.42 H new ATOM 0 HA LEU A 44 -0.093 -10.757 -1.290 1.00 63.02 H new ATOM 0 HB2 LEU A 44 -1.616 -8.169 -1.249 1.00 22.11 H new ATOM 0 HB3 LEU A 44 -2.510 -9.657 -1.492 1.00 22.11 H new ATOM 0 HG LEU A 44 -1.731 -10.535 0.639 1.00 1.04 H new ATOM 0 HD11 LEU A 44 -0.398 -9.143 2.174 1.00 45.14 H new ATOM 0 HD12 LEU A 44 0.495 -9.523 0.682 1.00 45.14 H new ATOM 0 HD13 LEU A 44 -0.227 -7.911 0.901 1.00 45.14 H new ATOM 0 HD21 LEU A 44 -2.855 -8.934 2.141 1.00 64.53 H new ATOM 0 HD22 LEU A 44 -2.781 -7.694 0.866 1.00 64.53 H new ATOM 0 HD23 LEU A 44 -3.758 -9.162 0.624 1.00 64.53 H new ATOM 123 N CYS A 45 -1.086 -9.166 -4.021 1.00 42.24 N ATOM 124 CA CYS A 45 -1.473 -9.363 -5.414 1.00 31.23 C ATOM 125 C CYS A 45 -0.382 -10.102 -6.182 1.00 51.42 C ATOM 126 O CYS A 45 -0.661 -11.046 -6.921 1.00 3.44 O ATOM 127 CB CYS A 45 -1.762 -8.017 -6.080 1.00 65.22 C ATOM 128 SG CYS A 45 -2.934 -8.110 -7.453 1.00 54.32 S ATOM 0 H CYS A 45 -1.066 -8.191 -3.723 1.00 42.24 H new ATOM 0 HA CYS A 45 -2.378 -9.970 -5.432 1.00 31.23 H new ATOM 0 HB2 CYS A 45 -2.151 -7.329 -5.330 1.00 65.22 H new ATOM 0 HB3 CYS A 45 -0.825 -7.595 -6.444 1.00 65.22 H new ATOM 0 HG CYS A 45 -3.116 -6.922 -7.950 1.00 54.32 H new ATOM 134 N GLU A 46 0.860 -9.663 -6.004 1.00 23.31 N ATOM 135 CA GLU A 46 1.993 -10.282 -6.683 1.00 53.11 C ATOM 136 C GLU A 46 2.006 -11.791 -6.454 1.00 45.52 C ATOM 137 O GLU A 46 2.491 -12.552 -7.292 1.00 31.03 O ATOM 138 CB GLU A 46 3.306 -9.669 -6.194 1.00 4.42 C ATOM 139 CG GLU A 46 4.536 -10.229 -6.889 1.00 32.23 C ATOM 140 CD GLU A 46 4.614 -9.828 -8.349 1.00 23.11 C ATOM 141 OE1 GLU A 46 5.576 -10.246 -9.028 1.00 32.45 O ATOM 142 OE2 GLU A 46 3.715 -9.096 -8.813 1.00 23.21 O ATOM 0 H GLU A 46 1.107 -8.882 -5.396 1.00 23.31 H new ATOM 0 HA GLU A 46 1.890 -10.095 -7.752 1.00 53.11 H new ATOM 0 HB2 GLU A 46 3.272 -8.590 -6.347 1.00 4.42 H new ATOM 0 HB3 GLU A 46 3.398 -9.836 -5.121 1.00 4.42 H new ATOM 0 HG2 GLU A 46 5.431 -9.881 -6.372 1.00 32.23 H new ATOM 0 HG3 GLU A 46 4.527 -11.316 -6.815 1.00 32.23 H new ATOM 149 N TYR A 47 1.472 -12.215 -5.314 1.00 44.33 N ATOM 150 CA TYR A 47 1.426 -13.631 -4.973 1.00 34.42 C ATOM 151 C TYR A 47 0.103 -14.254 -5.411 1.00 25.00 C ATOM 152 O TYR A 47 0.039 -15.441 -5.728 1.00 54.22 O ATOM 153 CB TYR A 47 1.617 -13.821 -3.467 1.00 63.21 C ATOM 154 CG TYR A 47 3.055 -13.687 -3.018 1.00 52.21 C ATOM 155 CD1 TYR A 47 3.400 -12.842 -1.971 1.00 22.14 C ATOM 156 CD2 TYR A 47 4.068 -14.406 -3.641 1.00 14.20 C ATOM 157 CE1 TYR A 47 4.712 -12.716 -1.558 1.00 3.23 C ATOM 158 CE2 TYR A 47 5.382 -14.287 -3.234 1.00 4.02 C ATOM 159 CZ TYR A 47 5.700 -13.440 -2.192 1.00 73.41 C ATOM 160 OH TYR A 47 7.008 -13.318 -1.783 1.00 31.52 O ATOM 0 H TYR A 47 1.065 -11.598 -4.611 1.00 44.33 H new ATOM 0 HA TYR A 47 2.237 -14.132 -5.502 1.00 34.42 H new ATOM 0 HB2 TYR A 47 1.010 -13.088 -2.937 1.00 63.21 H new ATOM 0 HB3 TYR A 47 1.247 -14.806 -3.184 1.00 63.21 H new ATOM 0 HD1 TYR A 47 2.629 -12.274 -1.471 1.00 22.14 H new ATOM 0 HD2 TYR A 47 3.823 -15.069 -4.457 1.00 14.20 H new ATOM 0 HE1 TYR A 47 4.963 -12.054 -0.743 1.00 3.23 H new ATOM 0 HE2 TYR A 47 6.157 -14.854 -3.729 1.00 4.02 H new ATOM 0 HH TYR A 47 7.578 -13.896 -2.332 1.00 31.52 H new ATOM 170 N ASN A 48 -0.949 -13.442 -5.426 1.00 61.41 N ATOM 171 CA ASN A 48 -2.271 -13.912 -5.825 1.00 63.23 C ATOM 172 C ASN A 48 -2.455 -13.798 -7.335 1.00 54.24 C ATOM 173 O ASN A 48 -3.546 -14.030 -7.858 1.00 2.03 O ATOM 174 CB ASN A 48 -3.358 -13.112 -5.105 1.00 71.21 C ATOM 175 CG ASN A 48 -3.322 -13.310 -3.602 1.00 63.10 C ATOM 176 OD1 ASN A 48 -3.355 -12.346 -2.837 1.00 21.21 O ATOM 177 ND2 ASN A 48 -3.253 -14.565 -3.172 1.00 43.41 N ATOM 0 H ASN A 48 -0.912 -12.456 -5.167 1.00 61.41 H new ATOM 0 HA ASN A 48 -2.357 -14.962 -5.545 1.00 63.23 H new ATOM 0 HB2 ASN A 48 -3.236 -12.053 -5.332 1.00 71.21 H new ATOM 0 HB3 ASN A 48 -4.336 -13.409 -5.485 1.00 71.21 H new ATOM 0 HD21 ASN A 48 -3.225 -14.760 -2.171 1.00 43.41 H new ATOM 0 HD22 ASN A 48 -3.228 -15.333 -3.843 1.00 43.41 H new ATOM 184 N VAL A 49 -1.382 -13.439 -8.032 1.00 43.10 N ATOM 185 CA VAL A 49 -1.424 -13.295 -9.482 1.00 72.33 C ATOM 186 C VAL A 49 -0.504 -14.304 -10.162 1.00 13.44 C ATOM 187 O VAL A 49 -0.734 -14.698 -11.305 1.00 33.10 O ATOM 188 CB VAL A 49 -1.020 -11.874 -9.918 1.00 35.13 C ATOM 189 CG1 VAL A 49 0.448 -11.619 -9.612 1.00 54.32 C ATOM 190 CG2 VAL A 49 -1.309 -11.668 -11.397 1.00 34.21 C ATOM 0 H VAL A 49 -0.472 -13.242 -7.615 1.00 43.10 H new ATOM 0 HA VAL A 49 -2.453 -13.482 -9.788 1.00 72.33 H new ATOM 0 HB VAL A 49 -1.614 -11.156 -9.352 1.00 35.13 H new ATOM 0 HG11 VAL A 49 0.715 -10.610 -9.927 1.00 54.32 H new ATOM 0 HG12 VAL A 49 0.620 -11.722 -8.541 1.00 54.32 H new ATOM 0 HG13 VAL A 49 1.062 -12.342 -10.149 1.00 54.32 H new ATOM 0 HG21 VAL A 49 -1.017 -10.659 -11.688 1.00 34.21 H new ATOM 0 HG22 VAL A 49 -0.743 -12.392 -11.983 1.00 34.21 H new ATOM 0 HG23 VAL A 49 -2.374 -11.805 -11.582 1.00 34.21 H new ATOM 200 N PHE A 50 0.539 -14.718 -9.450 1.00 14.02 N ATOM 201 CA PHE A 50 1.495 -15.681 -9.984 1.00 13.11 C ATOM 202 C PHE A 50 1.631 -16.884 -9.056 1.00 35.42 C ATOM 203 O PHE A 50 1.785 -18.019 -9.510 1.00 53.30 O ATOM 204 CB PHE A 50 2.860 -15.019 -10.183 1.00 31.32 C ATOM 205 CG PHE A 50 3.668 -15.634 -11.290 1.00 2.33 C ATOM 206 CD1 PHE A 50 3.295 -15.466 -12.613 1.00 73.14 C ATOM 207 CD2 PHE A 50 4.801 -16.379 -11.006 1.00 62.34 C ATOM 208 CE1 PHE A 50 4.036 -16.030 -13.634 1.00 45.25 C ATOM 209 CE2 PHE A 50 5.547 -16.945 -12.023 1.00 41.12 C ATOM 210 CZ PHE A 50 5.164 -16.771 -13.339 1.00 34.13 C ATOM 0 H PHE A 50 0.744 -14.402 -8.502 1.00 14.02 H new ATOM 0 HA PHE A 50 1.123 -16.028 -10.948 1.00 13.11 H new ATOM 0 HB2 PHE A 50 2.714 -13.960 -10.396 1.00 31.32 H new ATOM 0 HB3 PHE A 50 3.425 -15.082 -9.253 1.00 31.32 H new ATOM 0 HD1 PHE A 50 2.414 -14.887 -12.850 1.00 73.14 H new ATOM 0 HD2 PHE A 50 5.105 -16.519 -9.979 1.00 62.34 H new ATOM 0 HE1 PHE A 50 3.734 -15.892 -14.662 1.00 45.25 H new ATOM 0 HE2 PHE A 50 6.429 -17.523 -11.789 1.00 41.12 H new ATOM 0 HZ PHE A 50 5.745 -17.213 -14.135 1.00 34.13 H new ATOM 220 N HIS A 51 1.573 -16.629 -7.753 1.00 13.24 N ATOM 221 CA HIS A 51 1.689 -17.691 -6.759 1.00 42.44 C ATOM 222 C HIS A 51 0.311 -18.174 -6.317 1.00 64.31 C ATOM 223 O HIS A 51 0.109 -18.523 -5.155 1.00 2.02 O ATOM 224 CB HIS A 51 2.483 -17.200 -5.548 1.00 64.14 C ATOM 225 CG HIS A 51 3.259 -18.282 -4.863 1.00 24.22 C ATOM 226 ND1 HIS A 51 2.958 -19.622 -4.992 1.00 43.30 N ATOM 227 CD2 HIS A 51 4.332 -18.217 -4.039 1.00 54.13 C ATOM 228 CE1 HIS A 51 3.811 -20.333 -4.276 1.00 74.32 C ATOM 229 NE2 HIS A 51 4.655 -19.505 -3.688 1.00 53.44 N ATOM 0 H HIS A 51 1.446 -15.696 -7.360 1.00 13.24 H new ATOM 0 HA HIS A 51 2.218 -18.527 -7.216 1.00 42.44 H new ATOM 0 HB2 HIS A 51 3.171 -16.417 -5.868 1.00 64.14 H new ATOM 0 HB3 HIS A 51 1.796 -16.748 -4.832 1.00 64.14 H new ATOM 0 HD2 HIS A 51 4.839 -17.319 -3.718 1.00 54.13 H new ATOM 0 HE1 HIS A 51 3.817 -21.409 -4.187 1.00 74.32 H new ATOM 0 HE2 HIS A 51 5.422 -19.778 -3.073 1.00 53.44 H new ATOM 237 N ASN A 52 -0.633 -18.191 -7.252 1.00 62.53 N ATOM 238 CA ASN A 52 -1.992 -18.631 -6.958 1.00 61.12 C ATOM 239 C ASN A 52 -2.638 -19.261 -8.188 1.00 61.53 C ATOM 240 O ASN A 52 -2.153 -19.102 -9.309 1.00 21.33 O ATOM 241 CB ASN A 52 -2.837 -17.452 -6.472 1.00 34.31 C ATOM 242 CG ASN A 52 -4.187 -17.891 -5.937 1.00 51.40 C ATOM 243 OD1 ASN A 52 -4.172 -18.773 -4.945 1.00 43.25 O flip ATOM 244 ND2 ASN A 52 -5.231 -17.441 -6.410 1.00 2.13 N flip ATOM 0 H ASN A 52 -0.482 -17.905 -8.219 1.00 62.53 H new ATOM 0 HA ASN A 52 -1.942 -19.383 -6.171 1.00 61.12 H new ATOM 0 HB2 ASN A 52 -2.296 -16.918 -5.691 1.00 34.31 H new ATOM 0 HB3 ASN A 52 -2.985 -16.751 -7.294 1.00 34.31 H new ATOM 0 HD21 ASN A 52 -5.195 -16.764 -7.172 1.00 2.13 H new ATOM 0 HD22 ASN A 52 -6.131 -17.745 -6.039 1.00 2.13 H new ATOM 251 N LYS A 53 -3.736 -19.978 -7.972 1.00 2.34 N ATOM 252 CA LYS A 53 -4.451 -20.631 -9.061 1.00 70.42 C ATOM 253 C LYS A 53 -5.954 -20.403 -8.939 1.00 73.15 C ATOM 254 O LYS A 53 -6.404 -19.550 -8.174 1.00 3.15 O ATOM 255 CB LYS A 53 -4.151 -22.132 -9.068 1.00 31.03 C ATOM 256 CG LYS A 53 -4.836 -22.894 -7.947 1.00 35.13 C ATOM 257 CD LYS A 53 -3.837 -23.677 -7.112 1.00 3.20 C ATOM 258 CE LYS A 53 -3.223 -22.812 -6.022 1.00 30.15 C ATOM 259 NZ LYS A 53 -2.379 -23.610 -5.090 1.00 31.42 N ATOM 0 H LYS A 53 -4.150 -20.121 -7.051 1.00 2.34 H new ATOM 0 HA LYS A 53 -4.110 -20.194 -10.000 1.00 70.42 H new ATOM 0 HB2 LYS A 53 -4.462 -22.552 -10.025 1.00 31.03 H new ATOM 0 HB3 LYS A 53 -3.074 -22.279 -8.991 1.00 31.03 H new ATOM 0 HG2 LYS A 53 -5.376 -22.195 -7.308 1.00 35.13 H new ATOM 0 HG3 LYS A 53 -5.574 -23.577 -8.368 1.00 35.13 H new ATOM 0 HD2 LYS A 53 -4.333 -24.536 -6.660 1.00 3.20 H new ATOM 0 HD3 LYS A 53 -3.049 -24.066 -7.756 1.00 3.20 H new ATOM 0 HE2 LYS A 53 -2.619 -22.028 -6.478 1.00 30.15 H new ATOM 0 HE3 LYS A 53 -4.016 -22.318 -5.461 1.00 30.15 H new ATOM 0 HZ1 LYS A 53 -1.979 -22.984 -4.362 1.00 31.42 H new ATOM 0 HZ2 LYS A 53 -2.961 -24.342 -4.635 1.00 31.42 H new ATOM 0 HZ3 LYS A 53 -1.607 -24.061 -5.621 1.00 31.42 H new ATOM 273 N THR A 54 -6.729 -21.172 -9.699 1.00 25.22 N ATOM 274 CA THR A 54 -8.181 -21.054 -9.676 1.00 0.03 C ATOM 275 C THR A 54 -8.624 -19.645 -10.052 1.00 10.32 C ATOM 276 O THR A 54 -9.131 -18.898 -9.214 1.00 75.43 O ATOM 277 CB THR A 54 -8.751 -21.406 -8.289 1.00 32.22 C ATOM 278 OG1 THR A 54 -8.288 -22.699 -7.882 1.00 43.43 O ATOM 279 CG2 THR A 54 -10.272 -21.391 -8.309 1.00 52.33 C ATOM 0 H THR A 54 -6.374 -21.883 -10.338 1.00 25.22 H new ATOM 0 HA THR A 54 -8.567 -21.761 -10.410 1.00 0.03 H new ATOM 0 HB THR A 54 -8.405 -20.656 -7.578 1.00 32.22 H new ATOM 0 HG1 THR A 54 -8.654 -22.914 -6.999 1.00 43.43 H new ATOM 0 HG21 THR A 54 -10.651 -21.643 -7.319 1.00 52.33 H new ATOM 0 HG22 THR A 54 -10.622 -20.398 -8.590 1.00 52.33 H new ATOM 0 HG23 THR A 54 -10.634 -22.122 -9.032 1.00 52.33 H new ATOM 287 N PHE A 55 -8.430 -19.286 -11.317 1.00 23.24 N ATOM 288 CA PHE A 55 -8.809 -17.965 -11.804 1.00 35.23 C ATOM 289 C PHE A 55 -10.306 -17.902 -12.093 1.00 13.31 C ATOM 290 O PHE A 55 -10.868 -18.805 -12.711 1.00 21.52 O ATOM 291 CB PHE A 55 -8.019 -17.618 -13.067 1.00 13.50 C ATOM 292 CG PHE A 55 -6.678 -17.003 -12.785 1.00 52.30 C ATOM 293 CD1 PHE A 55 -6.149 -16.044 -13.634 1.00 65.31 C ATOM 294 CD2 PHE A 55 -5.948 -17.383 -11.671 1.00 4.52 C ATOM 295 CE1 PHE A 55 -4.914 -15.478 -13.377 1.00 54.33 C ATOM 296 CE2 PHE A 55 -4.713 -16.819 -11.409 1.00 10.04 C ATOM 297 CZ PHE A 55 -4.196 -15.864 -12.263 1.00 33.55 C ATOM 0 H PHE A 55 -8.012 -19.892 -12.023 1.00 23.24 H new ATOM 0 HA PHE A 55 -8.576 -17.237 -11.027 1.00 35.23 H new ATOM 0 HB2 PHE A 55 -7.878 -18.523 -13.658 1.00 13.50 H new ATOM 0 HB3 PHE A 55 -8.605 -16.929 -13.675 1.00 13.50 H new ATOM 0 HD1 PHE A 55 -6.707 -15.735 -14.506 1.00 65.31 H new ATOM 0 HD2 PHE A 55 -6.348 -18.128 -10.999 1.00 4.52 H new ATOM 0 HE1 PHE A 55 -4.511 -14.734 -14.048 1.00 54.33 H new ATOM 0 HE2 PHE A 55 -4.153 -17.125 -10.538 1.00 10.04 H new ATOM 0 HZ PHE A 55 -3.232 -15.421 -12.060 1.00 33.55 H new ATOM 307 N GLU A 56 -10.945 -16.827 -11.640 1.00 74.35 N ATOM 308 CA GLU A 56 -12.377 -16.647 -11.849 1.00 52.34 C ATOM 309 C GLU A 56 -12.714 -15.174 -12.068 1.00 23.34 C ATOM 310 O GLU A 56 -11.829 -14.317 -12.071 1.00 20.34 O ATOM 311 CB GLU A 56 -13.162 -17.189 -10.653 1.00 51.30 C ATOM 312 CG GLU A 56 -12.741 -18.586 -10.231 1.00 61.44 C ATOM 313 CD GLU A 56 -13.716 -19.221 -9.259 1.00 73.45 C ATOM 314 OE1 GLU A 56 -13.422 -20.327 -8.760 1.00 22.12 O ATOM 315 OE2 GLU A 56 -14.775 -18.612 -8.999 1.00 4.55 O ATOM 0 H GLU A 56 -10.494 -16.069 -11.127 1.00 74.35 H new ATOM 0 HA GLU A 56 -12.661 -17.204 -12.742 1.00 52.34 H new ATOM 0 HB2 GLU A 56 -13.036 -16.510 -9.809 1.00 51.30 H new ATOM 0 HB3 GLU A 56 -14.224 -17.198 -10.900 1.00 51.30 H new ATOM 0 HG2 GLU A 56 -12.652 -19.217 -11.115 1.00 61.44 H new ATOM 0 HG3 GLU A 56 -11.754 -18.541 -9.772 1.00 61.44 H new ATOM 322 N LEU A 57 -13.998 -14.888 -12.250 1.00 61.05 N ATOM 323 CA LEU A 57 -14.453 -13.520 -12.470 1.00 40.52 C ATOM 324 C LEU A 57 -13.686 -12.542 -11.585 1.00 73.01 C ATOM 325 O LEU A 57 -13.065 -12.922 -10.592 1.00 44.55 O ATOM 326 CB LEU A 57 -15.953 -13.409 -12.191 1.00 40.04 C ATOM 327 CG LEU A 57 -16.493 -14.290 -11.064 1.00 2.40 C ATOM 328 CD1 LEU A 57 -17.391 -13.482 -10.139 1.00 63.43 C ATOM 329 CD2 LEU A 57 -17.246 -15.483 -11.633 1.00 61.15 C ATOM 0 H LEU A 57 -14.743 -15.585 -12.250 1.00 61.05 H new ATOM 0 HA LEU A 57 -14.264 -13.264 -13.512 1.00 40.52 H new ATOM 0 HB2 LEU A 57 -16.182 -12.370 -11.955 1.00 40.04 H new ATOM 0 HB3 LEU A 57 -16.492 -13.654 -13.106 1.00 40.04 H new ATOM 0 HG LEU A 57 -15.649 -14.662 -10.484 1.00 2.40 H new ATOM 0 HD11 LEU A 57 -17.766 -14.125 -9.343 1.00 63.43 H new ATOM 0 HD12 LEU A 57 -16.821 -12.661 -9.704 1.00 63.43 H new ATOM 0 HD13 LEU A 57 -18.230 -13.080 -10.707 1.00 63.43 H new ATOM 0 HD21 LEU A 57 -17.623 -16.099 -10.816 1.00 61.15 H new ATOM 0 HD22 LEU A 57 -18.082 -15.131 -12.238 1.00 61.15 H new ATOM 0 HD23 LEU A 57 -16.574 -16.076 -12.253 1.00 61.15 H new ATOM 341 N PRO A 58 -13.732 -11.252 -11.950 1.00 63.11 N ATOM 342 CA PRO A 58 -13.049 -10.193 -11.201 1.00 12.00 C ATOM 343 C PRO A 58 -13.696 -9.933 -9.845 1.00 24.45 C ATOM 344 O PRO A 58 -13.588 -8.837 -9.295 1.00 32.12 O ATOM 345 CB PRO A 58 -13.195 -8.967 -12.106 1.00 75.43 C ATOM 346 CG PRO A 58 -14.415 -9.239 -12.917 1.00 73.03 C ATOM 347 CD PRO A 58 -14.453 -10.728 -13.122 1.00 34.21 C ATOM 0 HA PRO A 58 -12.015 -10.454 -10.978 1.00 12.00 H new ATOM 0 HB2 PRO A 58 -13.304 -8.054 -11.521 1.00 75.43 H new ATOM 0 HB3 PRO A 58 -12.318 -8.837 -12.741 1.00 75.43 H new ATOM 0 HG2 PRO A 58 -15.311 -8.893 -12.402 1.00 73.03 H new ATOM 0 HG3 PRO A 58 -14.374 -8.715 -13.872 1.00 73.03 H new ATOM 0 HD2 PRO A 58 -15.476 -11.102 -13.165 1.00 34.21 H new ATOM 0 HD3 PRO A 58 -13.969 -11.018 -14.054 1.00 34.21 H new ATOM 355 N ARG A 59 -14.366 -10.949 -9.310 1.00 13.41 N ATOM 356 CA ARG A 59 -15.031 -10.829 -8.018 1.00 24.34 C ATOM 357 C ARG A 59 -15.086 -12.179 -7.308 1.00 74.23 C ATOM 358 O ARG A 59 -16.165 -12.712 -7.051 1.00 74.45 O ATOM 359 CB ARG A 59 -16.446 -10.276 -8.197 1.00 23.51 C ATOM 360 CG ARG A 59 -16.485 -8.783 -8.474 1.00 54.41 C ATOM 361 CD ARG A 59 -15.961 -7.982 -7.292 1.00 34.52 C ATOM 362 NE ARG A 59 -16.382 -6.585 -7.347 1.00 43.13 N ATOM 363 CZ ARG A 59 -15.966 -5.658 -6.491 1.00 70.04 C ATOM 364 NH1 ARG A 59 -15.123 -5.979 -5.520 1.00 0.44 N ATOM 365 NH2 ARG A 59 -16.393 -4.407 -6.607 1.00 34.11 N ATOM 0 H ARG A 59 -14.463 -11.864 -9.751 1.00 13.41 H new ATOM 0 HA ARG A 59 -14.454 -10.138 -7.404 1.00 24.34 H new ATOM 0 HB2 ARG A 59 -16.931 -10.802 -9.019 1.00 23.51 H new ATOM 0 HB3 ARG A 59 -17.025 -10.485 -7.298 1.00 23.51 H new ATOM 0 HG2 ARG A 59 -15.888 -8.560 -9.359 1.00 54.41 H new ATOM 0 HG3 ARG A 59 -17.508 -8.480 -8.695 1.00 54.41 H new ATOM 0 HD2 ARG A 59 -16.316 -8.431 -6.364 1.00 34.52 H new ATOM 0 HD3 ARG A 59 -14.872 -8.032 -7.275 1.00 34.52 H new ATOM 0 HE ARG A 59 -17.031 -6.306 -8.083 1.00 43.13 H new ATOM 0 HH11 ARG A 59 -14.792 -6.940 -5.429 1.00 0.44 H new ATOM 0 HH12 ARG A 59 -14.805 -5.266 -4.864 1.00 0.44 H new ATOM 0 HH21 ARG A 59 -17.041 -4.157 -7.354 1.00 34.11 H new ATOM 0 HH22 ARG A 59 -16.073 -3.696 -5.949 1.00 34.11 H new ATOM 379 N ALA A 60 -13.916 -12.726 -6.995 1.00 73.13 N ATOM 380 CA ALA A 60 -13.832 -14.012 -6.315 1.00 20.33 C ATOM 381 C ALA A 60 -12.396 -14.525 -6.287 1.00 33.43 C ATOM 382 O ALA A 60 -11.668 -14.308 -5.318 1.00 51.32 O ATOM 383 CB ALA A 60 -14.744 -15.027 -6.989 1.00 10.34 C ATOM 0 H ALA A 60 -13.013 -12.298 -7.202 1.00 73.13 H new ATOM 0 HA ALA A 60 -14.161 -13.872 -5.285 1.00 20.33 H new ATOM 0 HB1 ALA A 60 -14.671 -15.983 -6.470 1.00 10.34 H new ATOM 0 HB2 ALA A 60 -15.774 -14.672 -6.952 1.00 10.34 H new ATOM 0 HB3 ALA A 60 -14.441 -15.154 -8.028 1.00 10.34 H new ATOM 389 N ARG A 61 -11.996 -15.208 -7.354 1.00 62.14 N ATOM 390 CA ARG A 61 -10.647 -15.754 -7.451 1.00 14.13 C ATOM 391 C ARG A 61 -10.261 -16.479 -6.165 1.00 33.12 C ATOM 392 O ARG A 61 -9.733 -15.873 -5.232 1.00 71.14 O ATOM 393 CB ARG A 61 -9.642 -14.638 -7.741 1.00 11.00 C ATOM 394 CG ARG A 61 -9.924 -13.884 -9.030 1.00 75.13 C ATOM 395 CD ARG A 61 -8.641 -13.395 -9.682 1.00 64.23 C ATOM 396 NE ARG A 61 -8.556 -13.788 -11.086 1.00 61.04 N ATOM 397 CZ ARG A 61 -7.886 -13.099 -12.003 1.00 51.43 C ATOM 398 NH1 ARG A 61 -7.246 -11.988 -11.666 1.00 2.25 N ATOM 399 NH2 ARG A 61 -7.856 -13.520 -13.261 1.00 65.30 N ATOM 0 H ARG A 61 -12.587 -15.397 -8.164 1.00 62.14 H new ATOM 0 HA ARG A 61 -10.630 -16.471 -8.272 1.00 14.13 H new ATOM 0 HB2 ARG A 61 -9.645 -13.933 -6.910 1.00 11.00 H new ATOM 0 HB3 ARG A 61 -8.641 -15.066 -7.792 1.00 11.00 H new ATOM 0 HG2 ARG A 61 -10.461 -14.533 -9.722 1.00 75.13 H new ATOM 0 HG3 ARG A 61 -10.574 -13.034 -8.821 1.00 75.13 H new ATOM 0 HD2 ARG A 61 -8.587 -12.309 -9.606 1.00 64.23 H new ATOM 0 HD3 ARG A 61 -7.784 -13.796 -9.141 1.00 64.23 H new ATOM 0 HE ARG A 61 -9.038 -14.638 -11.379 1.00 61.04 H new ATOM 0 HH11 ARG A 61 -7.267 -11.660 -10.700 1.00 2.25 H new ATOM 0 HH12 ARG A 61 -6.732 -11.461 -12.372 1.00 2.25 H new ATOM 0 HH21 ARG A 61 -8.348 -14.374 -13.525 1.00 65.30 H new ATOM 0 HH22 ARG A 61 -7.341 -12.990 -13.964 1.00 65.30 H new ATOM 413 N VAL A 62 -10.529 -17.780 -6.122 1.00 71.41 N ATOM 414 CA VAL A 62 -10.210 -18.589 -4.951 1.00 45.34 C ATOM 415 C VAL A 62 -8.732 -18.477 -4.593 1.00 62.24 C ATOM 416 O VAL A 62 -7.863 -18.610 -5.454 1.00 23.42 O ATOM 417 CB VAL A 62 -10.561 -20.071 -5.180 1.00 3.21 C ATOM 418 CG1 VAL A 62 -10.372 -20.868 -3.898 1.00 74.02 C ATOM 419 CG2 VAL A 62 -11.985 -20.207 -5.698 1.00 4.22 C ATOM 0 H VAL A 62 -10.966 -18.297 -6.885 1.00 71.41 H new ATOM 0 HA VAL A 62 -10.811 -18.205 -4.127 1.00 45.34 H new ATOM 0 HB VAL A 62 -9.885 -20.475 -5.934 1.00 3.21 H new ATOM 0 HG11 VAL A 62 -10.625 -21.913 -4.079 1.00 74.02 H new ATOM 0 HG12 VAL A 62 -9.333 -20.796 -3.575 1.00 74.02 H new ATOM 0 HG13 VAL A 62 -11.022 -20.467 -3.121 1.00 74.02 H new ATOM 0 HG21 VAL A 62 -12.216 -21.261 -5.854 1.00 4.22 H new ATOM 0 HG22 VAL A 62 -12.679 -19.787 -4.970 1.00 4.22 H new ATOM 0 HG23 VAL A 62 -12.082 -19.670 -6.642 1.00 4.22 H new ATOM 429 N ASN A 63 -8.455 -18.232 -3.317 1.00 23.22 N ATOM 430 CA ASN A 63 -7.081 -18.103 -2.844 1.00 51.41 C ATOM 431 C ASN A 63 -6.565 -19.432 -2.302 1.00 64.03 C ATOM 432 O ASN A 63 -7.342 -20.286 -1.876 1.00 34.40 O ATOM 433 CB ASN A 63 -6.993 -17.028 -1.759 1.00 5.22 C ATOM 434 CG ASN A 63 -7.966 -17.272 -0.622 1.00 74.13 C ATOM 435 OD1 ASN A 63 -9.212 -16.852 -0.810 1.00 2.00 O flip ATOM 436 ND2 ASN A 63 -7.603 -17.832 0.412 1.00 71.13 N flip ATOM 0 H ASN A 63 -9.163 -18.119 -2.592 1.00 23.22 H new ATOM 0 HA ASN A 63 -6.458 -17.810 -3.689 1.00 51.41 H new ATOM 0 HB2 ASN A 63 -5.978 -16.997 -1.364 1.00 5.22 H new ATOM 0 HB3 ASN A 63 -7.193 -16.052 -2.201 1.00 5.22 H new ATOM 0 HD21 ASN A 63 -6.635 -18.138 0.513 1.00 71.13 H new ATOM 0 HD22 ASN A 63 -8.270 -17.990 1.168 1.00 71.13 H new ATOM 443 N THR A 64 -5.246 -19.600 -2.321 1.00 61.54 N ATOM 444 CA THR A 64 -4.625 -20.825 -1.833 1.00 63.10 C ATOM 445 C THR A 64 -4.791 -20.962 -0.324 1.00 73.20 C ATOM 446 O THR A 64 -4.770 -19.971 0.406 1.00 54.31 O ATOM 447 CB THR A 64 -3.124 -20.870 -2.179 1.00 33.43 C ATOM 448 OG1 THR A 64 -2.555 -22.104 -1.728 1.00 22.33 O ATOM 449 CG2 THR A 64 -2.387 -19.703 -1.541 1.00 43.43 C ATOM 0 H THR A 64 -4.588 -18.903 -2.669 1.00 61.54 H new ATOM 0 HA THR A 64 -5.130 -21.654 -2.328 1.00 63.10 H new ATOM 0 HB THR A 64 -3.020 -20.796 -3.262 1.00 33.43 H new ATOM 0 HG1 THR A 64 -1.601 -22.126 -1.953 1.00 22.33 H new ATOM 0 HG21 THR A 64 -1.329 -19.756 -1.799 1.00 43.43 H new ATOM 0 HG22 THR A 64 -2.804 -18.765 -1.908 1.00 43.43 H new ATOM 0 HG23 THR A 64 -2.499 -19.750 -0.458 1.00 43.43 H new