USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -124:sc= 0.0978 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -0.0471 (180deg=-0.896) USER MOD Single : A 9 GLN : amide:sc= -0.343 K(o=-0.34,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= 0.0181 K(o=0.018,f=-0.75) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0721 K(o=-0.072,f=-0.81) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.012 USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0197) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.268 3.385 -1.902 1.00 54.13 N ATOM 2 CA ALA A 1 2.482 3.265 -3.339 1.00 4.30 C ATOM 3 C ALA A 1 1.930 1.946 -3.869 1.00 12.43 C ATOM 4 O ALA A 1 1.524 1.078 -3.097 1.00 0.23 O ATOM 5 CB ALA A 1 3.964 3.387 -3.663 1.00 40.11 C ATOM 0 H1 ALA A 1 1.743 4.260 -1.701 1.00 54.13 H new ATOM 0 H2 ALA A 1 1.722 2.568 -1.563 1.00 54.13 H new ATOM 0 H3 ALA A 1 3.187 3.413 -1.415 1.00 54.13 H new ATOM 0 HA ALA A 1 1.945 4.076 -3.830 1.00 4.30 H new ATOM 0 HB1 ALA A 1 4.110 3.296 -4.739 1.00 40.11 H new ATOM 0 HB2 ALA A 1 4.331 4.357 -3.328 1.00 40.11 H new ATOM 0 HB3 ALA A 1 4.514 2.596 -3.154 1.00 40.11 H new ATOM 11 N MET A 2 1.916 1.804 -5.190 1.00 25.21 N ATOM 12 CA MET A 2 1.414 0.590 -5.822 1.00 74.40 C ATOM 13 C MET A 2 2.538 -0.161 -6.529 1.00 54.44 C ATOM 14 O MET A 2 3.118 0.336 -7.495 1.00 13.41 O ATOM 15 CB MET A 2 0.305 0.930 -6.820 1.00 0.21 C ATOM 16 CG MET A 2 0.638 2.110 -7.719 1.00 62.52 C ATOM 17 SD MET A 2 -0.558 2.327 -9.051 1.00 3.10 S ATOM 18 CE MET A 2 -1.015 4.043 -8.818 1.00 50.14 C ATOM 0 H MET A 2 2.246 2.514 -5.843 1.00 25.21 H new ATOM 0 HA MET A 2 1.007 -0.053 -5.042 1.00 74.40 H new ATOM 0 HB2 MET A 2 0.105 0.056 -7.440 1.00 0.21 H new ATOM 0 HB3 MET A 2 -0.612 1.148 -6.272 1.00 0.21 H new ATOM 0 HG2 MET A 2 0.677 3.019 -7.119 1.00 62.52 H new ATOM 0 HG3 MET A 2 1.630 1.967 -8.147 1.00 62.52 H new ATOM 0 HE1 MET A 2 -1.751 4.329 -9.569 1.00 50.14 H new ATOM 0 HE2 MET A 2 -1.441 4.174 -7.823 1.00 50.14 H new ATOM 0 HE3 MET A 2 -0.131 4.672 -8.919 1.00 50.14 H new ATOM 28 N VAL A 3 2.841 -1.360 -6.043 1.00 12.14 N ATOM 29 CA VAL A 3 3.895 -2.179 -6.629 1.00 11.21 C ATOM 30 C VAL A 3 3.336 -3.113 -7.696 1.00 52.23 C ATOM 31 O VAL A 3 2.180 -3.530 -7.627 1.00 13.10 O ATOM 32 CB VAL A 3 4.617 -3.016 -5.557 1.00 31.33 C ATOM 33 CG1 VAL A 3 5.185 -2.117 -4.470 1.00 2.05 C ATOM 34 CG2 VAL A 3 3.672 -4.051 -4.964 1.00 63.23 C ATOM 0 H VAL A 3 2.371 -1.786 -5.244 1.00 12.14 H new ATOM 0 HA VAL A 3 4.609 -1.495 -7.087 1.00 11.21 H new ATOM 0 HB VAL A 3 5.446 -3.542 -6.030 1.00 31.33 H new ATOM 0 HG11 VAL A 3 5.691 -2.726 -3.722 1.00 2.05 H new ATOM 0 HG12 VAL A 3 5.896 -1.418 -4.911 1.00 2.05 H new ATOM 0 HG13 VAL A 3 4.375 -1.561 -3.998 1.00 2.05 H new ATOM 0 HG21 VAL A 3 4.199 -4.634 -4.208 1.00 63.23 H new ATOM 0 HG22 VAL A 3 2.821 -3.547 -4.506 1.00 63.23 H new ATOM 0 HG23 VAL A 3 3.318 -4.715 -5.753 1.00 63.23 H new ATOM 44 N SER A 4 4.164 -3.438 -8.683 1.00 45.14 N ATOM 45 CA SER A 4 3.752 -4.321 -9.768 1.00 50.43 C ATOM 46 C SER A 4 4.744 -5.467 -9.943 1.00 13.30 C ATOM 47 O SER A 4 5.237 -5.712 -11.043 1.00 52.14 O ATOM 48 CB SER A 4 3.628 -3.534 -11.075 1.00 25.41 C ATOM 49 OG SER A 4 4.609 -2.515 -11.151 1.00 45.41 O ATOM 0 H SER A 4 5.125 -3.103 -8.754 1.00 45.14 H new ATOM 0 HA SER A 4 2.780 -4.742 -9.512 1.00 50.43 H new ATOM 0 HB2 SER A 4 3.736 -4.211 -11.922 1.00 25.41 H new ATOM 0 HB3 SER A 4 2.634 -3.092 -11.144 1.00 25.41 H new ATOM 0 HG SER A 4 4.510 -2.028 -11.996 1.00 45.41 H new ATOM 55 N GLU A 5 5.031 -6.165 -8.849 1.00 14.24 N ATOM 56 CA GLU A 5 5.964 -7.285 -8.880 1.00 41.55 C ATOM 57 C GLU A 5 5.389 -8.450 -9.680 1.00 53.00 C ATOM 58 O GLU A 5 6.119 -9.171 -10.360 1.00 31.40 O ATOM 59 CB GLU A 5 6.295 -7.742 -7.458 1.00 45.33 C ATOM 60 CG GLU A 5 5.091 -8.256 -6.688 1.00 70.43 C ATOM 61 CD GLU A 5 5.234 -8.071 -5.190 1.00 71.40 C ATOM 62 OE1 GLU A 5 6.134 -8.704 -4.598 1.00 53.40 O ATOM 63 OE2 GLU A 5 4.447 -7.295 -4.610 1.00 35.33 O ATOM 0 H GLU A 5 4.631 -5.975 -7.930 1.00 14.24 H new ATOM 0 HA GLU A 5 6.879 -6.949 -9.368 1.00 41.55 H new ATOM 0 HB2 GLU A 5 7.049 -8.528 -7.504 1.00 45.33 H new ATOM 0 HB3 GLU A 5 6.737 -6.909 -6.911 1.00 45.33 H new ATOM 0 HG2 GLU A 5 4.196 -7.736 -7.031 1.00 70.43 H new ATOM 0 HG3 GLU A 5 4.949 -9.314 -6.908 1.00 70.43 H new ATOM 70 N PHE A 6 4.075 -8.628 -9.593 1.00 33.13 N ATOM 71 CA PHE A 6 3.400 -9.706 -10.306 1.00 64.42 C ATOM 72 C PHE A 6 3.076 -9.292 -11.738 1.00 44.35 C ATOM 73 O PHE A 6 3.061 -10.121 -12.649 1.00 21.31 O ATOM 74 CB PHE A 6 2.116 -10.105 -9.576 1.00 2.22 C ATOM 75 CG PHE A 6 1.076 -9.021 -9.557 1.00 62.35 C ATOM 76 CD1 PHE A 6 1.018 -8.116 -8.510 1.00 44.13 C ATOM 77 CD2 PHE A 6 0.156 -8.909 -10.587 1.00 40.42 C ATOM 78 CE1 PHE A 6 0.063 -7.117 -8.491 1.00 31.35 C ATOM 79 CE2 PHE A 6 -0.801 -7.912 -10.573 1.00 54.01 C ATOM 80 CZ PHE A 6 -0.849 -7.016 -9.523 1.00 21.01 C ATOM 0 H PHE A 6 3.456 -8.039 -9.035 1.00 33.13 H new ATOM 0 HA PHE A 6 4.073 -10.563 -10.337 1.00 64.42 H new ATOM 0 HB2 PHE A 6 1.697 -10.991 -10.053 1.00 2.22 H new ATOM 0 HB3 PHE A 6 2.361 -10.380 -8.550 1.00 2.22 H new ATOM 0 HD1 PHE A 6 1.727 -8.192 -7.699 1.00 44.13 H new ATOM 0 HD2 PHE A 6 0.187 -9.608 -11.410 1.00 40.42 H new ATOM 0 HE1 PHE A 6 0.030 -6.416 -7.670 1.00 31.35 H new ATOM 0 HE2 PHE A 6 -1.511 -7.834 -11.383 1.00 54.01 H new ATOM 0 HZ PHE A 6 -1.598 -6.238 -9.509 1.00 21.01 H new ATOM 90 N LEU A 7 2.817 -8.003 -11.930 1.00 64.05 N ATOM 91 CA LEU A 7 2.493 -7.476 -13.252 1.00 31.44 C ATOM 92 C LEU A 7 3.756 -7.271 -14.081 1.00 62.24 C ATOM 93 O LEU A 7 3.715 -7.295 -15.312 1.00 20.33 O ATOM 94 CB LEU A 7 1.733 -6.155 -13.123 1.00 42.11 C ATOM 95 CG LEU A 7 1.056 -5.643 -14.395 1.00 61.51 C ATOM 96 CD1 LEU A 7 2.071 -4.969 -15.306 1.00 35.23 C ATOM 97 CD2 LEU A 7 0.358 -6.783 -15.123 1.00 21.11 C ATOM 0 H LEU A 7 2.825 -7.304 -11.188 1.00 64.05 H new ATOM 0 HA LEU A 7 1.861 -8.203 -13.762 1.00 31.44 H new ATOM 0 HB2 LEU A 7 0.972 -6.271 -12.352 1.00 42.11 H new ATOM 0 HB3 LEU A 7 2.428 -5.392 -12.773 1.00 42.11 H new ATOM 0 HG LEU A 7 0.306 -4.905 -14.112 1.00 61.51 H new ATOM 0 HD11 LEU A 7 1.571 -4.611 -16.206 1.00 35.23 H new ATOM 0 HD12 LEU A 7 2.526 -4.127 -14.784 1.00 35.23 H new ATOM 0 HD13 LEU A 7 2.845 -5.685 -15.582 1.00 35.23 H new ATOM 0 HD21 LEU A 7 -0.118 -6.401 -16.026 1.00 21.11 H new ATOM 0 HD22 LEU A 7 1.090 -7.544 -15.393 1.00 21.11 H new ATOM 0 HD23 LEU A 7 -0.398 -7.222 -14.472 1.00 21.11 H new ATOM 109 N LYS A 8 4.879 -7.071 -13.400 1.00 63.21 N ATOM 110 CA LYS A 8 6.156 -6.865 -14.073 1.00 25.32 C ATOM 111 C LYS A 8 6.662 -8.165 -14.691 1.00 34.11 C ATOM 112 O LYS A 8 7.698 -8.185 -15.354 1.00 52.14 O ATOM 113 CB LYS A 8 7.193 -6.320 -13.088 1.00 30.03 C ATOM 114 CG LYS A 8 7.190 -4.805 -12.979 1.00 24.14 C ATOM 115 CD LYS A 8 7.793 -4.156 -14.213 1.00 62.02 C ATOM 116 CE LYS A 8 9.296 -3.971 -14.068 1.00 60.32 C ATOM 117 NZ LYS A 8 10.050 -5.160 -14.554 1.00 44.33 N ATOM 0 H LYS A 8 4.931 -7.047 -12.382 1.00 63.21 H new ATOM 0 HA LYS A 8 6.004 -6.138 -14.871 1.00 25.32 H new ATOM 0 HB2 LYS A 8 7.006 -6.747 -12.103 1.00 30.03 H new ATOM 0 HB3 LYS A 8 8.184 -6.652 -13.396 1.00 30.03 H new ATOM 0 HG2 LYS A 8 6.168 -4.451 -12.843 1.00 24.14 H new ATOM 0 HG3 LYS A 8 7.752 -4.502 -12.096 1.00 24.14 H new ATOM 0 HD2 LYS A 8 7.584 -4.772 -15.088 1.00 62.02 H new ATOM 0 HD3 LYS A 8 7.321 -3.188 -14.384 1.00 62.02 H new ATOM 0 HE2 LYS A 8 9.609 -3.089 -14.627 1.00 60.32 H new ATOM 0 HE3 LYS A 8 9.540 -3.789 -13.021 1.00 60.32 H new ATOM 0 HZ1 LYS A 8 10.897 -4.847 -15.069 1.00 44.33 H new ATOM 0 HZ2 LYS A 8 10.334 -5.746 -13.743 1.00 44.33 H new ATOM 0 HZ3 LYS A 8 9.445 -5.719 -15.189 1.00 44.33 H new ATOM 131 N GLN A 9 5.922 -9.247 -14.469 1.00 60.04 N ATOM 132 CA GLN A 9 6.296 -10.550 -15.006 1.00 31.20 C ATOM 133 C GLN A 9 5.093 -11.246 -15.634 1.00 13.12 C ATOM 134 O GLN A 9 5.232 -12.001 -16.596 1.00 0.23 O ATOM 135 CB GLN A 9 6.889 -11.428 -13.903 1.00 25.30 C ATOM 136 CG GLN A 9 5.846 -12.024 -12.972 1.00 11.44 C ATOM 137 CD GLN A 9 6.374 -12.243 -11.568 1.00 21.33 C ATOM 138 OE1 GLN A 9 7.216 -11.487 -11.083 1.00 42.43 O ATOM 139 NE2 GLN A 9 5.881 -13.283 -10.905 1.00 70.24 N ATOM 0 H GLN A 9 5.061 -9.247 -13.922 1.00 60.04 H new ATOM 0 HA GLN A 9 7.047 -10.394 -15.780 1.00 31.20 H new ATOM 0 HB2 GLN A 9 7.459 -12.236 -14.361 1.00 25.30 H new ATOM 0 HB3 GLN A 9 7.591 -10.835 -13.316 1.00 25.30 H new ATOM 0 HG2 GLN A 9 4.980 -11.363 -12.932 1.00 11.44 H new ATOM 0 HG3 GLN A 9 5.502 -12.975 -13.379 1.00 11.44 H new ATOM 0 HE21 GLN A 9 5.184 -13.884 -11.345 1.00 70.24 H new ATOM 0 HE22 GLN A 9 6.199 -13.480 -9.956 1.00 70.24 H new ATOM 148 N ALA A 10 3.911 -10.987 -15.083 1.00 4.33 N ATOM 149 CA ALA A 10 2.684 -11.587 -15.590 1.00 13.32 C ATOM 150 C ALA A 10 2.627 -11.517 -17.112 1.00 72.31 C ATOM 151 O ALA A 10 2.129 -12.434 -17.766 1.00 53.52 O ATOM 152 CB ALA A 10 1.470 -10.899 -14.982 1.00 40.25 C ATOM 0 H ALA A 10 3.778 -10.365 -14.285 1.00 4.33 H new ATOM 0 HA ALA A 10 2.676 -12.638 -15.300 1.00 13.32 H new ATOM 0 HB1 ALA A 10 0.560 -11.357 -15.370 1.00 40.25 H new ATOM 0 HB2 ALA A 10 1.497 -11.006 -13.898 1.00 40.25 H new ATOM 0 HB3 ALA A 10 1.483 -9.841 -15.243 1.00 40.25 H new ATOM 158 N TRP A 11 3.139 -10.426 -17.669 1.00 71.01 N ATOM 159 CA TRP A 11 3.145 -10.237 -19.115 1.00 63.55 C ATOM 160 C TRP A 11 4.489 -10.642 -19.711 1.00 42.22 C ATOM 161 O TRP A 11 4.573 -11.020 -20.880 1.00 54.30 O ATOM 162 CB TRP A 11 2.838 -8.780 -19.462 1.00 12.33 C ATOM 163 CG TRP A 11 1.460 -8.351 -19.056 1.00 42.32 C ATOM 164 CD1 TRP A 11 1.128 -7.249 -18.320 1.00 62.13 C ATOM 165 CD2 TRP A 11 0.230 -9.017 -19.362 1.00 43.33 C ATOM 166 NE1 TRP A 11 -0.234 -7.190 -18.151 1.00 31.35 N ATOM 167 CE2 TRP A 11 -0.808 -8.263 -18.781 1.00 2.50 C ATOM 168 CE3 TRP A 11 -0.095 -10.175 -20.073 1.00 33.24 C ATOM 169 CZ2 TRP A 11 -2.146 -8.632 -18.888 1.00 41.13 C ATOM 170 CZ3 TRP A 11 -1.424 -10.541 -20.178 1.00 2.41 C ATOM 171 CH2 TRP A 11 -2.436 -9.771 -19.589 1.00 41.22 C ATOM 0 H TRP A 11 3.555 -9.659 -17.142 1.00 71.01 H new ATOM 0 HA TRP A 11 2.371 -10.875 -19.542 1.00 63.55 H new ATOM 0 HB2 TRP A 11 3.570 -8.136 -18.975 1.00 12.33 H new ATOM 0 HB3 TRP A 11 2.953 -8.638 -20.536 1.00 12.33 H new ATOM 0 HD1 TRP A 11 1.833 -6.530 -17.929 1.00 62.13 H new ATOM 0 HE1 TRP A 11 -0.737 -6.465 -17.639 1.00 31.35 H new ATOM 0 HE3 TRP A 11 0.678 -10.773 -20.532 1.00 33.24 H new ATOM 0 HZ2 TRP A 11 -2.927 -8.041 -18.434 1.00 41.13 H new ATOM 0 HZ3 TRP A 11 -1.687 -11.435 -20.723 1.00 2.41 H new ATOM 0 HH2 TRP A 11 -3.465 -10.083 -19.690 1.00 41.22 H new ATOM 182 N PHE A 12 5.539 -10.560 -18.901 1.00 24.41 N ATOM 183 CA PHE A 12 6.880 -10.918 -19.349 1.00 43.51 C ATOM 184 C PHE A 12 7.378 -12.169 -18.632 1.00 2.11 C ATOM 185 O PHE A 12 7.665 -12.138 -17.435 1.00 31.23 O ATOM 186 CB PHE A 12 7.848 -9.758 -19.106 1.00 41.40 C ATOM 187 CG PHE A 12 7.181 -8.412 -19.098 1.00 11.11 C ATOM 188 CD1 PHE A 12 6.471 -7.983 -17.988 1.00 51.53 C ATOM 189 CD2 PHE A 12 7.263 -7.577 -20.200 1.00 44.53 C ATOM 190 CE1 PHE A 12 5.856 -6.745 -17.977 1.00 41.45 C ATOM 191 CE2 PHE A 12 6.651 -6.338 -20.195 1.00 40.51 C ATOM 192 CZ PHE A 12 5.946 -5.922 -19.083 1.00 15.51 C ATOM 0 H PHE A 12 5.487 -10.249 -17.931 1.00 24.41 H new ATOM 0 HA PHE A 12 6.835 -11.127 -20.418 1.00 43.51 H new ATOM 0 HB2 PHE A 12 8.353 -9.910 -18.152 1.00 41.40 H new ATOM 0 HB3 PHE A 12 8.617 -9.769 -19.879 1.00 41.40 H new ATOM 0 HD1 PHE A 12 6.397 -8.623 -17.121 1.00 51.53 H new ATOM 0 HD2 PHE A 12 7.812 -7.898 -21.073 1.00 44.53 H new ATOM 0 HE1 PHE A 12 5.306 -6.422 -17.105 1.00 41.45 H new ATOM 0 HE2 PHE A 12 6.724 -5.696 -21.060 1.00 40.51 H new ATOM 0 HZ PHE A 12 5.466 -4.955 -19.078 1.00 15.51 H new ATOM 202 N ILE A 13 7.478 -13.268 -19.372 1.00 54.32 N ATOM 203 CA ILE A 13 7.941 -14.529 -18.808 1.00 31.22 C ATOM 204 C ILE A 13 8.991 -15.179 -19.702 1.00 41.05 C ATOM 205 O ILE A 13 8.816 -15.268 -20.917 1.00 72.31 O ATOM 206 CB ILE A 13 6.776 -15.516 -18.603 1.00 2.33 C ATOM 207 CG1 ILE A 13 5.522 -15.015 -19.322 1.00 42.11 C ATOM 208 CG2 ILE A 13 6.501 -15.709 -17.119 1.00 13.21 C ATOM 209 CD1 ILE A 13 4.341 -15.953 -19.202 1.00 3.42 C ATOM 0 H ILE A 13 7.244 -13.310 -20.364 1.00 54.32 H new ATOM 0 HA ILE A 13 8.385 -14.297 -17.840 1.00 31.22 H new ATOM 0 HB ILE A 13 7.056 -16.479 -19.029 1.00 2.33 H new ATOM 0 HG12 ILE A 13 5.245 -14.042 -18.917 1.00 42.11 H new ATOM 0 HG13 ILE A 13 5.753 -14.867 -20.377 1.00 42.11 H new ATOM 0 HG21 ILE A 13 5.675 -16.409 -16.990 1.00 13.21 H new ATOM 0 HG22 ILE A 13 7.392 -16.105 -16.632 1.00 13.21 H new ATOM 0 HG23 ILE A 13 6.238 -14.751 -16.670 1.00 13.21 H new ATOM 0 HD11 ILE A 13 3.488 -15.534 -19.735 1.00 3.42 H new ATOM 0 HD12 ILE A 13 4.599 -16.920 -19.633 1.00 3.42 H new ATOM 0 HD13 ILE A 13 4.084 -16.082 -18.151 1.00 3.42 H new ATOM 221 N GLU A 14 10.082 -15.633 -19.092 1.00 53.44 N ATOM 222 CA GLU A 14 11.160 -16.275 -19.835 1.00 33.44 C ATOM 223 C GLU A 14 10.794 -17.714 -20.188 1.00 63.21 C ATOM 224 O GLU A 14 9.990 -18.347 -19.505 1.00 64.21 O ATOM 225 CB GLU A 14 12.454 -16.252 -19.020 1.00 25.15 C ATOM 226 CG GLU A 14 12.817 -14.874 -18.492 1.00 33.03 C ATOM 227 CD GLU A 14 13.024 -13.861 -19.600 1.00 41.45 C ATOM 228 OE1 GLU A 14 12.961 -12.647 -19.313 1.00 52.23 O ATOM 229 OE2 GLU A 14 13.249 -14.281 -20.755 1.00 1.34 O ATOM 0 H GLU A 14 10.242 -15.568 -18.087 1.00 53.44 H new ATOM 0 HA GLU A 14 11.312 -15.719 -20.760 1.00 33.44 H new ATOM 0 HB2 GLU A 14 12.356 -16.940 -18.180 1.00 25.15 H new ATOM 0 HB3 GLU A 14 13.271 -16.621 -19.640 1.00 25.15 H new ATOM 0 HG2 GLU A 14 12.027 -14.524 -17.828 1.00 33.03 H new ATOM 0 HG3 GLU A 14 13.727 -14.946 -17.896 1.00 33.03 H new ATOM 236 N ASN A 15 11.391 -18.223 -21.261 1.00 70.50 N ATOM 237 CA ASN A 15 11.128 -19.587 -21.707 1.00 10.11 C ATOM 238 C ASN A 15 11.372 -20.585 -20.579 1.00 0.21 C ATOM 239 O ASN A 15 10.659 -21.580 -20.453 1.00 65.01 O ATOM 240 CB ASN A 15 12.011 -19.932 -22.908 1.00 73.10 C ATOM 241 CG ASN A 15 11.840 -18.951 -24.052 1.00 31.11 C ATOM 242 OD1 ASN A 15 12.447 -17.880 -24.062 1.00 22.31 O ATOM 243 ND2 ASN A 15 11.010 -19.313 -25.023 1.00 34.51 N ATOM 0 H ASN A 15 12.060 -17.712 -21.837 1.00 70.50 H new ATOM 0 HA ASN A 15 10.081 -19.650 -22.004 1.00 10.11 H new ATOM 0 HB2 ASN A 15 13.055 -19.944 -22.596 1.00 73.10 H new ATOM 0 HB3 ASN A 15 11.771 -20.937 -23.256 1.00 73.10 H new ATOM 0 HD21 ASN A 15 10.855 -18.694 -25.818 1.00 34.51 H new ATOM 0 HD22 ASN A 15 10.528 -20.210 -24.974 1.00 34.51 H new ATOM 250 N GLU A 16 12.383 -20.310 -19.761 1.00 44.32 N ATOM 251 CA GLU A 16 12.721 -21.184 -18.644 1.00 0.31 C ATOM 252 C GLU A 16 11.538 -21.331 -17.692 1.00 12.15 C ATOM 253 O GLU A 16 11.306 -22.404 -17.135 1.00 51.25 O ATOM 254 CB GLU A 16 13.933 -20.637 -17.888 1.00 4.43 C ATOM 255 CG GLU A 16 14.596 -21.658 -16.979 1.00 34.25 C ATOM 256 CD GLU A 16 15.352 -21.015 -15.832 1.00 63.44 C ATOM 257 OE1 GLU A 16 15.480 -21.661 -14.771 1.00 12.33 O ATOM 258 OE2 GLU A 16 15.817 -19.868 -15.997 1.00 34.03 O ATOM 0 H GLU A 16 12.982 -19.489 -19.851 1.00 44.32 H new ATOM 0 HA GLU A 16 12.966 -22.167 -19.046 1.00 0.31 H new ATOM 0 HB2 GLU A 16 14.666 -20.274 -18.608 1.00 4.43 H new ATOM 0 HB3 GLU A 16 13.622 -19.780 -17.291 1.00 4.43 H new ATOM 0 HG2 GLU A 16 13.836 -22.329 -16.578 1.00 34.25 H new ATOM 0 HG3 GLU A 16 15.283 -22.269 -17.565 1.00 34.25 H new ATOM 265 N GLU A 17 10.794 -20.244 -17.509 1.00 72.50 N ATOM 266 CA GLU A 17 9.636 -20.253 -16.623 1.00 13.50 C ATOM 267 C GLU A 17 8.340 -20.127 -17.420 1.00 2.34 C ATOM 268 O GLU A 17 7.383 -19.496 -16.971 1.00 63.30 O ATOM 269 CB GLU A 17 9.735 -19.113 -15.607 1.00 2.12 C ATOM 270 CG GLU A 17 8.947 -19.363 -14.332 1.00 72.33 C ATOM 271 CD GLU A 17 8.830 -18.124 -13.466 1.00 34.31 C ATOM 272 OE1 GLU A 17 8.398 -18.254 -12.301 1.00 61.41 O ATOM 273 OE2 GLU A 17 9.169 -17.025 -13.952 1.00 72.41 O ATOM 0 H GLU A 17 10.972 -19.348 -17.962 1.00 72.50 H new ATOM 0 HA GLU A 17 9.625 -21.205 -16.091 1.00 13.50 H new ATOM 0 HB2 GLU A 17 10.783 -18.956 -15.351 1.00 2.12 H new ATOM 0 HB3 GLU A 17 9.378 -18.193 -16.070 1.00 2.12 H new ATOM 0 HG2 GLU A 17 7.949 -19.717 -14.590 1.00 72.33 H new ATOM 0 HG3 GLU A 17 9.429 -20.157 -13.761 1.00 72.33 H new ATOM 280 N GLN A 18 8.319 -20.731 -18.603 1.00 44.34 N ATOM 281 CA GLN A 18 7.143 -20.685 -19.463 1.00 75.10 C ATOM 282 C GLN A 18 6.305 -21.950 -19.308 1.00 24.45 C ATOM 283 O GLN A 18 6.757 -22.937 -18.726 1.00 41.55 O ATOM 284 CB GLN A 18 7.559 -20.511 -20.925 1.00 20.34 C ATOM 285 CG GLN A 18 7.207 -19.149 -21.500 1.00 0.24 C ATOM 286 CD GLN A 18 7.424 -19.074 -22.998 1.00 42.01 C ATOM 287 OE1 GLN A 18 7.765 -20.069 -23.638 1.00 74.32 O ATOM 288 NE2 GLN A 18 7.228 -17.890 -23.567 1.00 30.14 N ATOM 0 H GLN A 18 9.103 -21.258 -18.988 1.00 44.34 H new ATOM 0 HA GLN A 18 6.538 -19.830 -19.161 1.00 75.10 H new ATOM 0 HB2 GLN A 18 8.635 -20.664 -21.009 1.00 20.34 H new ATOM 0 HB3 GLN A 18 7.079 -21.284 -21.525 1.00 20.34 H new ATOM 0 HG2 GLN A 18 6.165 -18.923 -21.276 1.00 0.24 H new ATOM 0 HG3 GLN A 18 7.811 -18.385 -21.011 1.00 0.24 H new ATOM 0 HE21 GLN A 18 6.946 -17.091 -22.999 1.00 30.14 H new ATOM 0 HE22 GLN A 18 7.360 -17.779 -24.572 1.00 30.14 H new ATOM 297 N GLU A 19 5.084 -21.914 -19.830 1.00 53.14 N ATOM 298 CA GLU A 19 4.184 -23.058 -19.748 1.00 33.22 C ATOM 299 C GLU A 19 4.530 -24.101 -20.807 1.00 5.32 C ATOM 300 O GLU A 19 4.481 -23.824 -22.006 1.00 12.05 O ATOM 301 CB GLU A 19 2.732 -22.606 -19.917 1.00 74.43 C ATOM 302 CG GLU A 19 1.715 -23.667 -19.529 1.00 40.20 C ATOM 303 CD GLU A 19 0.304 -23.119 -19.443 1.00 51.54 C ATOM 304 OE1 GLU A 19 -0.603 -23.876 -19.038 1.00 64.10 O ATOM 305 OE2 GLU A 19 0.106 -21.933 -19.782 1.00 32.04 O ATOM 0 H GLU A 19 4.695 -21.105 -20.314 1.00 53.14 H new ATOM 0 HA GLU A 19 4.304 -23.511 -18.764 1.00 33.22 H new ATOM 0 HB2 GLU A 19 2.565 -21.716 -19.311 1.00 74.43 H new ATOM 0 HB3 GLU A 19 2.568 -22.320 -20.956 1.00 74.43 H new ATOM 0 HG2 GLU A 19 1.743 -24.476 -20.259 1.00 40.20 H new ATOM 0 HG3 GLU A 19 1.993 -24.097 -18.567 1.00 40.20 H new ATOM 312 N TYR A 20 4.882 -25.299 -20.355 1.00 70.43 N ATOM 313 CA TYR A 20 5.240 -26.383 -21.263 1.00 22.02 C ATOM 314 C TYR A 20 5.026 -27.741 -20.601 1.00 42.01 C ATOM 315 O TYR A 20 5.369 -27.938 -19.435 1.00 44.33 O ATOM 316 CB TYR A 20 6.697 -26.244 -21.707 1.00 42.31 C ATOM 317 CG TYR A 20 6.866 -25.477 -22.999 1.00 55.42 C ATOM 318 CD1 TYR A 20 6.486 -26.033 -24.215 1.00 13.05 C ATOM 319 CD2 TYR A 20 7.405 -24.196 -23.005 1.00 20.40 C ATOM 320 CE1 TYR A 20 6.638 -25.336 -25.398 1.00 22.33 C ATOM 321 CE2 TYR A 20 7.560 -23.492 -24.183 1.00 52.21 C ATOM 322 CZ TYR A 20 7.175 -24.066 -25.377 1.00 2.03 C ATOM 323 OH TYR A 20 7.329 -23.368 -26.553 1.00 0.14 O ATOM 0 H TYR A 20 4.927 -25.545 -19.366 1.00 70.43 H new ATOM 0 HA TYR A 20 4.593 -26.319 -22.138 1.00 22.02 H new ATOM 0 HB2 TYR A 20 7.261 -25.743 -20.920 1.00 42.31 H new ATOM 0 HB3 TYR A 20 7.128 -27.238 -21.825 1.00 42.31 H new ATOM 0 HD1 TYR A 20 6.065 -27.027 -24.235 1.00 13.05 H new ATOM 0 HD2 TYR A 20 7.708 -23.743 -22.072 1.00 20.40 H new ATOM 0 HE1 TYR A 20 6.338 -25.783 -26.334 1.00 22.33 H new ATOM 0 HE2 TYR A 20 7.980 -22.497 -24.170 1.00 52.21 H new ATOM 0 HH TYR A 20 7.720 -22.490 -26.363 1.00 0.14 H new ATOM 333 N VAL A 21 4.457 -28.676 -21.355 1.00 34.12 N ATOM 334 CA VAL A 21 4.198 -30.017 -20.844 1.00 14.10 C ATOM 335 C VAL A 21 5.441 -30.893 -20.945 1.00 71.22 C ATOM 336 O VAL A 21 6.254 -30.730 -21.854 1.00 43.12 O ATOM 337 CB VAL A 21 3.042 -30.694 -21.605 1.00 43.01 C ATOM 338 CG1 VAL A 21 1.769 -29.870 -21.486 1.00 20.51 C ATOM 339 CG2 VAL A 21 3.417 -30.904 -23.064 1.00 51.45 C ATOM 0 H VAL A 21 4.167 -28.530 -22.322 1.00 34.12 H new ATOM 0 HA VAL A 21 3.918 -29.908 -19.796 1.00 14.10 H new ATOM 0 HB VAL A 21 2.857 -31.670 -21.157 1.00 43.01 H new ATOM 0 HG11 VAL A 21 0.964 -30.364 -22.030 1.00 20.51 H new ATOM 0 HG12 VAL A 21 1.493 -29.776 -20.436 1.00 20.51 H new ATOM 0 HG13 VAL A 21 1.937 -28.879 -21.907 1.00 20.51 H new ATOM 0 HG21 VAL A 21 2.589 -31.383 -23.587 1.00 51.45 H new ATOM 0 HG22 VAL A 21 3.630 -29.941 -23.527 1.00 51.45 H new ATOM 0 HG23 VAL A 21 4.301 -31.539 -23.125 1.00 51.45 H new ATOM 349 N GLN A 22 5.581 -31.823 -20.006 1.00 73.31 N ATOM 350 CA GLN A 22 6.726 -32.726 -19.990 1.00 12.21 C ATOM 351 C GLN A 22 6.743 -33.606 -21.235 1.00 51.14 C ATOM 352 O GLN A 22 5.867 -34.451 -21.424 1.00 63.11 O ATOM 353 CB GLN A 22 6.696 -33.599 -18.734 1.00 41.13 C ATOM 354 CG GLN A 22 8.066 -34.105 -18.312 1.00 42.44 C ATOM 355 CD GLN A 22 7.990 -35.368 -17.478 1.00 64.21 C ATOM 356 OE1 GLN A 22 7.196 -36.265 -17.760 1.00 75.31 O ATOM 357 NE2 GLN A 22 8.820 -35.446 -16.444 1.00 15.52 N ATOM 0 H GLN A 22 4.916 -31.971 -19.247 1.00 73.31 H new ATOM 0 HA GLN A 22 7.633 -32.122 -19.983 1.00 12.21 H new ATOM 0 HB2 GLN A 22 6.261 -33.027 -17.914 1.00 41.13 H new ATOM 0 HB3 GLN A 22 6.041 -34.452 -18.910 1.00 41.13 H new ATOM 0 HG2 GLN A 22 8.668 -34.296 -19.200 1.00 42.44 H new ATOM 0 HG3 GLN A 22 8.576 -33.328 -17.743 1.00 42.44 H new ATOM 0 HE21 GLN A 22 9.462 -34.679 -16.246 1.00 15.52 H new ATOM 0 HE22 GLN A 22 8.815 -36.273 -15.847 1.00 15.52 H new ATOM 366 N THR A 23 7.745 -33.402 -22.084 1.00 64.15 N ATOM 367 CA THR A 23 7.876 -34.176 -23.313 1.00 11.42 C ATOM 368 C THR A 23 9.127 -35.046 -23.284 1.00 43.33 C ATOM 369 O THR A 23 10.126 -34.694 -22.656 1.00 60.13 O ATOM 370 CB THR A 23 7.929 -33.260 -24.550 1.00 42.13 C ATOM 371 OG1 THR A 23 8.184 -34.038 -25.725 1.00 22.11 O ATOM 372 CG2 THR A 23 9.009 -32.200 -24.393 1.00 64.33 C ATOM 0 H THR A 23 8.478 -32.707 -21.943 1.00 64.15 H new ATOM 0 HA THR A 23 6.995 -34.814 -23.380 1.00 11.42 H new ATOM 0 HB THR A 23 6.965 -32.761 -24.647 1.00 42.13 H new ATOM 0 HG1 THR A 23 8.214 -33.449 -26.507 1.00 22.11 H new ATOM 0 HG21 THR A 23 9.027 -31.565 -25.279 1.00 64.33 H new ATOM 0 HG22 THR A 23 8.796 -31.591 -23.515 1.00 64.33 H new ATOM 0 HG23 THR A 23 9.979 -32.683 -24.273 1.00 64.33 H new ATOM 380 N VAL A 24 9.067 -36.183 -23.969 1.00 61.41 N ATOM 381 CA VAL A 24 10.197 -37.104 -24.024 1.00 12.53 C ATOM 382 C VAL A 24 11.450 -36.405 -24.540 1.00 72.31 C ATOM 383 O VAL A 24 11.369 -35.456 -25.319 1.00 54.44 O ATOM 384 CB VAL A 24 9.890 -38.316 -24.923 1.00 43.20 C ATOM 385 CG1 VAL A 24 9.743 -37.881 -26.373 1.00 63.33 C ATOM 386 CG2 VAL A 24 10.976 -39.372 -24.782 1.00 3.44 C ATOM 0 H VAL A 24 8.248 -36.489 -24.494 1.00 61.41 H new ATOM 0 HA VAL A 24 10.372 -37.452 -23.006 1.00 12.53 H new ATOM 0 HB VAL A 24 8.945 -38.755 -24.603 1.00 43.20 H new ATOM 0 HG11 VAL A 24 9.526 -38.751 -26.994 1.00 63.33 H new ATOM 0 HG12 VAL A 24 8.927 -37.163 -26.457 1.00 63.33 H new ATOM 0 HG13 VAL A 24 10.670 -37.417 -26.709 1.00 63.33 H new ATOM 0 HG21 VAL A 24 10.743 -40.221 -25.424 1.00 3.44 H new ATOM 0 HG22 VAL A 24 11.936 -38.948 -25.075 1.00 3.44 H new ATOM 0 HG23 VAL A 24 11.028 -39.704 -23.745 1.00 3.44 H new ATOM 396 N LYS A 25 12.610 -36.882 -24.101 1.00 74.30 N ATOM 397 CA LYS A 25 13.882 -36.306 -24.519 1.00 70.14 C ATOM 398 C LYS A 25 14.873 -37.399 -24.907 1.00 52.13 C ATOM 399 O LYS A 25 15.637 -37.883 -24.072 1.00 13.14 O ATOM 400 CB LYS A 25 14.469 -35.445 -23.398 1.00 72.43 C ATOM 401 CG LYS A 25 13.478 -34.456 -22.809 1.00 22.32 C ATOM 402 CD LYS A 25 14.128 -33.579 -21.752 1.00 31.12 C ATOM 403 CE LYS A 25 13.170 -32.510 -21.249 1.00 30.11 C ATOM 404 NZ LYS A 25 12.974 -31.425 -22.250 1.00 60.42 N ATOM 0 H LYS A 25 12.695 -37.667 -23.455 1.00 74.30 H new ATOM 0 HA LYS A 25 13.699 -35.679 -25.392 1.00 70.14 H new ATOM 0 HB2 LYS A 25 14.835 -36.096 -22.604 1.00 72.43 H new ATOM 0 HB3 LYS A 25 15.330 -34.898 -23.784 1.00 72.43 H new ATOM 0 HG2 LYS A 25 13.072 -33.830 -23.603 1.00 22.32 H new ATOM 0 HG3 LYS A 25 12.640 -34.997 -22.369 1.00 22.32 H new ATOM 0 HD2 LYS A 25 14.456 -34.197 -20.916 1.00 31.12 H new ATOM 0 HD3 LYS A 25 15.018 -33.106 -22.167 1.00 31.12 H new ATOM 0 HE2 LYS A 25 12.208 -32.966 -21.015 1.00 30.11 H new ATOM 0 HE3 LYS A 25 13.555 -32.084 -20.323 1.00 30.11 H new ATOM 0 HZ1 LYS A 25 12.397 -30.667 -21.832 1.00 60.42 H new ATOM 0 HZ2 LYS A 25 13.899 -31.041 -22.531 1.00 60.42 H new ATOM 0 HZ3 LYS A 25 12.489 -31.808 -23.087 1.00 60.42 H new TER 418 LYS A 25