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 Set 1.1: A 15 ASN :FLIP amide:sc= 0.571 F(o=-0.74,f=0.15) USER MOD Set 1.2: A 18 GLN : amide:sc= -0.423 K(o=0.15,f=-1) USER MOD Set 1.3: A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.0744 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.493 K(o=-0.49,f=-2.5!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= -0.0153 (180deg=-0.157) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.437 4.032 -1.910 1.00 35.20 N ATOM 2 CA ALA A 1 0.147 3.954 -3.243 1.00 24.02 C ATOM 3 C ALA A 1 -0.252 2.660 -3.943 1.00 73.30 C ATOM 4 O ALA A 1 -0.702 1.710 -3.303 1.00 11.05 O ATOM 5 CB ALA A 1 1.663 4.066 -3.162 1.00 14.24 C ATOM 0 H1 ALA A 1 -1.073 4.853 -1.857 1.00 35.20 H new ATOM 0 H2 ALA A 1 -0.975 3.164 -1.715 1.00 35.20 H new ATOM 0 H3 ALA A 1 0.320 4.135 -1.205 1.00 35.20 H new ATOM 0 HA ALA A 1 -0.238 4.788 -3.830 1.00 24.02 H new ATOM 0 HB1 ALA A 1 2.086 4.006 -4.165 1.00 14.24 H new ATOM 0 HB2 ALA A 1 1.934 5.020 -2.710 1.00 14.24 H new ATOM 0 HB3 ALA A 1 2.056 3.252 -2.553 1.00 14.24 H new ATOM 11 N MET A 2 -0.086 2.630 -5.261 1.00 62.32 N ATOM 12 CA MET A 2 -0.429 1.451 -6.048 1.00 33.32 C ATOM 13 C MET A 2 0.824 0.788 -6.610 1.00 24.02 C ATOM 14 O MET A 2 1.530 1.370 -7.434 1.00 73.34 O ATOM 15 CB MET A 2 -1.375 1.830 -7.189 1.00 42.41 C ATOM 16 CG MET A 2 -0.946 3.079 -7.943 1.00 74.33 C ATOM 17 SD MET A 2 -1.952 3.384 -9.409 1.00 3.13 S ATOM 18 CE MET A 2 -0.983 2.551 -10.664 1.00 3.23 C ATOM 0 H MET A 2 0.284 3.408 -5.807 1.00 62.32 H new ATOM 0 HA MET A 2 -0.930 0.741 -5.391 1.00 33.32 H new ATOM 0 HB2 MET A 2 -1.439 0.997 -7.889 1.00 42.41 H new ATOM 0 HB3 MET A 2 -2.375 1.985 -6.785 1.00 42.41 H new ATOM 0 HG2 MET A 2 -1.009 3.940 -7.278 1.00 74.33 H new ATOM 0 HG3 MET A 2 0.099 2.980 -8.238 1.00 74.33 H new ATOM 0 HE1 MET A 2 -1.477 2.651 -11.631 1.00 3.23 H new ATOM 0 HE2 MET A 2 0.009 3.000 -10.715 1.00 3.23 H new ATOM 0 HE3 MET A 2 -0.891 1.495 -10.411 1.00 3.23 H new ATOM 28 N VAL A 3 1.097 -0.432 -6.158 1.00 74.21 N ATOM 29 CA VAL A 3 2.265 -1.174 -6.617 1.00 30.13 C ATOM 30 C VAL A 3 1.924 -2.047 -7.819 1.00 65.12 C ATOM 31 O VAL A 3 0.838 -2.620 -7.895 1.00 73.33 O ATOM 32 CB VAL A 3 2.840 -2.063 -5.498 1.00 4.53 C ATOM 33 CG1 VAL A 3 3.255 -1.216 -4.304 1.00 21.22 C ATOM 34 CG2 VAL A 3 1.829 -3.121 -5.085 1.00 70.45 C ATOM 0 H VAL A 3 0.525 -0.927 -5.474 1.00 74.21 H new ATOM 0 HA VAL A 3 3.014 -0.437 -6.907 1.00 30.13 H new ATOM 0 HB VAL A 3 3.726 -2.570 -5.880 1.00 4.53 H new ATOM 0 HG11 VAL A 3 3.659 -1.861 -3.523 1.00 21.22 H new ATOM 0 HG12 VAL A 3 4.016 -0.500 -4.613 1.00 21.22 H new ATOM 0 HG13 VAL A 3 2.387 -0.680 -3.919 1.00 21.22 H new ATOM 0 HG21 VAL A 3 2.252 -3.740 -4.294 1.00 70.45 H new ATOM 0 HG22 VAL A 3 0.923 -2.636 -4.721 1.00 70.45 H new ATOM 0 HG23 VAL A 3 1.586 -3.747 -5.944 1.00 70.45 H new ATOM 44 N SER A 4 2.861 -2.144 -8.757 1.00 61.23 N ATOM 45 CA SER A 4 2.659 -2.945 -9.959 1.00 23.20 C ATOM 46 C SER A 4 3.583 -4.160 -9.964 1.00 13.33 C ATOM 47 O SER A 4 4.265 -4.430 -10.952 1.00 13.33 O ATOM 48 CB SER A 4 2.905 -2.098 -11.209 1.00 64.41 C ATOM 49 OG SER A 4 3.963 -1.178 -11.002 1.00 14.24 O ATOM 0 H SER A 4 3.767 -1.678 -8.708 1.00 61.23 H new ATOM 0 HA SER A 4 1.627 -3.295 -9.963 1.00 23.20 H new ATOM 0 HB2 SER A 4 3.143 -2.748 -12.051 1.00 64.41 H new ATOM 0 HB3 SER A 4 1.995 -1.558 -11.471 1.00 64.41 H new ATOM 0 HG SER A 4 4.101 -0.650 -11.816 1.00 14.24 H new ATOM 55 N GLU A 5 3.598 -4.888 -8.852 1.00 31.13 N ATOM 56 CA GLU A 5 4.438 -6.073 -8.727 1.00 71.52 C ATOM 57 C GLU A 5 3.969 -7.175 -9.674 1.00 13.34 C ATOM 58 O GLU A 5 4.774 -7.947 -10.193 1.00 64.31 O ATOM 59 CB GLU A 5 4.425 -6.585 -7.285 1.00 64.53 C ATOM 60 CG GLU A 5 3.062 -7.071 -6.824 1.00 33.03 C ATOM 61 CD GLU A 5 3.039 -7.433 -5.351 1.00 60.24 C ATOM 62 OE1 GLU A 5 2.999 -8.642 -5.039 1.00 11.20 O ATOM 63 OE2 GLU A 5 3.061 -6.509 -4.512 1.00 61.10 O ATOM 0 H GLU A 5 3.038 -4.678 -8.025 1.00 31.13 H new ATOM 0 HA GLU A 5 5.457 -5.795 -8.997 1.00 71.52 H new ATOM 0 HB2 GLU A 5 5.143 -7.400 -7.191 1.00 64.53 H new ATOM 0 HB3 GLU A 5 4.760 -5.787 -6.622 1.00 64.53 H new ATOM 0 HG2 GLU A 5 2.320 -6.296 -7.015 1.00 33.03 H new ATOM 0 HG3 GLU A 5 2.773 -7.941 -7.413 1.00 33.03 H new ATOM 70 N PHE A 6 2.660 -7.240 -9.893 1.00 34.44 N ATOM 71 CA PHE A 6 2.082 -8.247 -10.775 1.00 34.52 C ATOM 72 C PHE A 6 2.085 -7.768 -12.223 1.00 64.15 C ATOM 73 O PHE A 6 2.195 -8.568 -13.154 1.00 14.21 O ATOM 74 CB PHE A 6 0.653 -8.578 -10.339 1.00 73.30 C ATOM 75 CG PHE A 6 -0.312 -7.444 -10.537 1.00 31.40 C ATOM 76 CD1 PHE A 6 -1.028 -7.325 -11.717 1.00 15.21 C ATOM 77 CD2 PHE A 6 -0.502 -6.498 -9.543 1.00 52.32 C ATOM 78 CE1 PHE A 6 -1.917 -6.283 -11.902 1.00 55.32 C ATOM 79 CE2 PHE A 6 -1.390 -5.454 -9.723 1.00 11.24 C ATOM 80 CZ PHE A 6 -2.098 -5.345 -10.904 1.00 24.40 C ATOM 0 H PHE A 6 1.980 -6.607 -9.472 1.00 34.44 H new ATOM 0 HA PHE A 6 2.693 -9.147 -10.707 1.00 34.52 H new ATOM 0 HB2 PHE A 6 0.302 -9.445 -10.899 1.00 73.30 H new ATOM 0 HB3 PHE A 6 0.659 -8.860 -9.286 1.00 73.30 H new ATOM 0 HD1 PHE A 6 -0.890 -8.055 -12.501 1.00 15.21 H new ATOM 0 HD2 PHE A 6 0.049 -6.577 -8.618 1.00 52.32 H new ATOM 0 HE1 PHE A 6 -2.470 -6.202 -12.826 1.00 55.32 H new ATOM 0 HE2 PHE A 6 -1.530 -4.723 -8.940 1.00 11.24 H new ATOM 0 HZ PHE A 6 -2.791 -4.529 -11.047 1.00 24.40 H new ATOM 90 N LEU A 7 1.965 -6.458 -12.407 1.00 11.11 N ATOM 91 CA LEU A 7 1.954 -5.870 -13.742 1.00 33.10 C ATOM 92 C LEU A 7 3.370 -5.749 -14.295 1.00 51.05 C ATOM 93 O LEU A 7 3.576 -5.744 -15.509 1.00 54.44 O ATOM 94 CB LEU A 7 1.287 -4.494 -13.709 1.00 43.41 C ATOM 95 CG LEU A 7 0.928 -3.889 -15.067 1.00 31.31 C ATOM 96 CD1 LEU A 7 2.157 -3.278 -15.721 1.00 60.03 C ATOM 97 CD2 LEU A 7 0.308 -4.943 -15.972 1.00 73.44 C ATOM 0 H LEU A 7 1.874 -5.782 -11.648 1.00 11.11 H new ATOM 0 HA LEU A 7 1.383 -6.528 -14.398 1.00 33.10 H new ATOM 0 HB2 LEU A 7 0.376 -4.568 -13.115 1.00 43.41 H new ATOM 0 HB3 LEU A 7 1.951 -3.803 -13.190 1.00 43.41 H new ATOM 0 HG LEU A 7 0.195 -3.098 -14.909 1.00 31.31 H new ATOM 0 HD11 LEU A 7 1.882 -2.853 -16.686 1.00 60.03 H new ATOM 0 HD12 LEU A 7 2.558 -2.493 -15.080 1.00 60.03 H new ATOM 0 HD13 LEU A 7 2.913 -4.049 -15.867 1.00 60.03 H new ATOM 0 HD21 LEU A 7 0.059 -4.495 -16.934 1.00 73.44 H new ATOM 0 HD22 LEU A 7 1.018 -5.756 -16.123 1.00 73.44 H new ATOM 0 HD23 LEU A 7 -0.598 -5.334 -15.508 1.00 73.44 H new ATOM 109 N LYS A 8 4.344 -5.654 -13.397 1.00 45.13 N ATOM 110 CA LYS A 8 5.743 -5.537 -13.794 1.00 54.42 C ATOM 111 C LYS A 8 6.264 -6.859 -14.347 1.00 60.11 C ATOM 112 O LYS A 8 7.408 -6.948 -14.791 1.00 43.44 O ATOM 113 CB LYS A 8 6.597 -5.097 -12.603 1.00 21.30 C ATOM 114 CG LYS A 8 8.046 -4.817 -12.964 1.00 55.20 C ATOM 115 CD LYS A 8 8.676 -3.821 -12.006 1.00 3.34 C ATOM 116 CE LYS A 8 8.306 -2.390 -12.365 1.00 52.02 C ATOM 117 NZ LYS A 8 8.814 -1.416 -11.360 1.00 21.01 N ATOM 0 H LYS A 8 4.191 -5.656 -12.389 1.00 45.13 H new ATOM 0 HA LYS A 8 5.810 -4.784 -14.579 1.00 54.42 H new ATOM 0 HB2 LYS A 8 6.160 -4.199 -12.165 1.00 21.30 H new ATOM 0 HB3 LYS A 8 6.565 -5.872 -11.838 1.00 21.30 H new ATOM 0 HG2 LYS A 8 8.613 -5.748 -12.947 1.00 55.20 H new ATOM 0 HG3 LYS A 8 8.100 -4.429 -13.981 1.00 55.20 H new ATOM 0 HD2 LYS A 8 8.350 -4.038 -10.989 1.00 3.34 H new ATOM 0 HD3 LYS A 8 9.760 -3.933 -12.024 1.00 3.34 H new ATOM 0 HE2 LYS A 8 8.713 -2.145 -13.346 1.00 52.02 H new ATOM 0 HE3 LYS A 8 7.222 -2.303 -12.439 1.00 52.02 H new ATOM 0 HZ1 LYS A 8 8.541 -0.453 -11.641 1.00 21.01 H new ATOM 0 HZ2 LYS A 8 8.406 -1.634 -10.429 1.00 21.01 H new ATOM 0 HZ3 LYS A 8 9.851 -1.480 -11.307 1.00 21.01 H new ATOM 131 N GLN A 9 5.417 -7.883 -14.318 1.00 11.24 N ATOM 132 CA GLN A 9 5.793 -9.200 -14.817 1.00 45.10 C ATOM 133 C GLN A 9 4.697 -9.779 -15.706 1.00 25.05 C ATOM 134 O GLN A 9 4.976 -10.520 -16.647 1.00 73.45 O ATOM 135 CB GLN A 9 6.076 -10.149 -13.651 1.00 70.12 C ATOM 136 CG GLN A 9 4.819 -10.682 -12.982 1.00 2.30 C ATOM 137 CD GLN A 9 5.025 -10.984 -11.511 1.00 12.23 C ATOM 138 OE1 GLN A 9 5.781 -10.296 -10.824 1.00 32.34 O ATOM 139 NE2 GLN A 9 4.351 -12.017 -11.018 1.00 51.34 N ATOM 0 H GLN A 9 4.466 -7.826 -13.954 1.00 11.24 H new ATOM 0 HA GLN A 9 6.698 -9.090 -15.414 1.00 45.10 H new ATOM 0 HB2 GLN A 9 6.669 -10.989 -14.013 1.00 70.12 H new ATOM 0 HB3 GLN A 9 6.680 -9.628 -12.908 1.00 70.12 H new ATOM 0 HG2 GLN A 9 4.017 -9.952 -13.090 1.00 2.30 H new ATOM 0 HG3 GLN A 9 4.496 -11.589 -13.494 1.00 2.30 H new ATOM 0 HE21 GLN A 9 3.735 -12.560 -11.623 1.00 51.34 H new ATOM 0 HE22 GLN A 9 4.449 -12.267 -10.034 1.00 51.34 H new ATOM 148 N ALA A 10 3.451 -9.436 -15.399 1.00 12.24 N ATOM 149 CA ALA A 10 2.313 -9.920 -16.170 1.00 61.23 C ATOM 150 C ALA A 10 2.575 -9.802 -17.668 1.00 23.41 C ATOM 151 O ALA A 10 2.155 -10.655 -18.450 1.00 53.20 O ATOM 152 CB ALA A 10 1.054 -9.155 -15.791 1.00 51.02 C ATOM 0 H ALA A 10 3.204 -8.824 -14.621 1.00 12.24 H new ATOM 0 HA ALA A 10 2.169 -10.974 -15.934 1.00 61.23 H new ATOM 0 HB1 ALA A 10 0.212 -9.527 -16.375 1.00 51.02 H new ATOM 0 HB2 ALA A 10 0.849 -9.294 -14.730 1.00 51.02 H new ATOM 0 HB3 ALA A 10 1.197 -8.094 -15.997 1.00 51.02 H new ATOM 158 N TRP A 11 3.271 -8.742 -18.060 1.00 5.51 N ATOM 159 CA TRP A 11 3.589 -8.512 -19.465 1.00 32.41 C ATOM 160 C TRP A 11 4.990 -9.014 -19.795 1.00 42.13 C ATOM 161 O TRP A 11 5.284 -9.355 -20.941 1.00 71.22 O ATOM 162 CB TRP A 11 3.474 -7.024 -19.799 1.00 25.13 C ATOM 163 CG TRP A 11 2.080 -6.491 -19.665 1.00 3.35 C ATOM 164 CD1 TRP A 11 1.689 -5.386 -18.962 1.00 63.53 C ATOM 165 CD2 TRP A 11 0.893 -7.040 -20.246 1.00 51.23 C ATOM 166 NE1 TRP A 11 0.330 -5.216 -19.073 1.00 23.24 N ATOM 167 CE2 TRP A 11 -0.181 -6.217 -19.856 1.00 14.32 C ATOM 168 CE3 TRP A 11 0.633 -8.145 -21.061 1.00 30.23 C ATOM 169 CZ2 TRP A 11 -1.493 -6.467 -20.252 1.00 4.13 C ATOM 170 CZ3 TRP A 11 -0.669 -8.392 -21.453 1.00 21.45 C ATOM 171 CH2 TRP A 11 -1.718 -7.556 -21.049 1.00 33.12 C ATOM 0 H TRP A 11 3.626 -8.027 -17.425 1.00 5.51 H new ATOM 0 HA TRP A 11 2.873 -9.068 -20.070 1.00 32.41 H new ATOM 0 HB2 TRP A 11 4.136 -6.459 -19.142 1.00 25.13 H new ATOM 0 HB3 TRP A 11 3.821 -6.860 -20.819 1.00 25.13 H new ATOM 0 HD1 TRP A 11 2.350 -4.742 -18.402 1.00 63.53 H new ATOM 0 HE1 TRP A 11 -0.211 -4.466 -18.642 1.00 23.24 H new ATOM 0 HE3 TRP A 11 1.435 -8.794 -21.379 1.00 30.23 H new ATOM 0 HZ2 TRP A 11 -2.303 -5.824 -19.941 1.00 4.13 H new ATOM 0 HZ3 TRP A 11 -0.881 -9.244 -22.082 1.00 21.45 H new ATOM 0 HH2 TRP A 11 -2.725 -7.776 -21.373 1.00 33.12 H new ATOM 182 N PHE A 12 5.852 -9.056 -18.785 1.00 23.51 N ATOM 183 CA PHE A 12 7.224 -9.516 -18.969 1.00 70.10 C ATOM 184 C PHE A 12 7.466 -10.822 -18.217 1.00 54.32 C ATOM 185 O PHE A 12 7.509 -10.843 -16.987 1.00 1.22 O ATOM 186 CB PHE A 12 8.210 -8.449 -18.491 1.00 5.25 C ATOM 187 CG PHE A 12 7.661 -7.052 -18.555 1.00 32.51 C ATOM 188 CD1 PHE A 12 8.036 -6.192 -19.574 1.00 24.21 C ATOM 189 CD2 PHE A 12 6.769 -6.600 -17.596 1.00 31.12 C ATOM 190 CE1 PHE A 12 7.532 -4.907 -19.636 1.00 42.33 C ATOM 191 CE2 PHE A 12 6.261 -5.316 -17.653 1.00 41.02 C ATOM 192 CZ PHE A 12 6.644 -4.468 -18.674 1.00 1.21 C ATOM 0 H PHE A 12 5.625 -8.777 -17.830 1.00 23.51 H new ATOM 0 HA PHE A 12 7.381 -9.696 -20.033 1.00 70.10 H new ATOM 0 HB2 PHE A 12 8.501 -8.669 -17.464 1.00 5.25 H new ATOM 0 HB3 PHE A 12 9.114 -8.503 -19.098 1.00 5.25 H new ATOM 0 HD1 PHE A 12 8.731 -6.530 -20.329 1.00 24.21 H new ATOM 0 HD2 PHE A 12 6.467 -7.258 -16.795 1.00 31.12 H new ATOM 0 HE1 PHE A 12 7.832 -4.247 -20.436 1.00 42.33 H new ATOM 0 HE2 PHE A 12 5.565 -4.976 -16.900 1.00 41.02 H new ATOM 0 HZ PHE A 12 6.250 -3.464 -18.720 1.00 1.21 H new ATOM 202 N ILE A 13 7.621 -11.908 -18.966 1.00 25.31 N ATOM 203 CA ILE A 13 7.859 -13.218 -18.371 1.00 41.41 C ATOM 204 C ILE A 13 9.006 -13.939 -19.071 1.00 32.33 C ATOM 205 O ILE A 13 8.980 -14.135 -20.285 1.00 55.22 O ATOM 206 CB ILE A 13 6.599 -14.101 -18.432 1.00 13.44 C ATOM 207 CG1 ILE A 13 5.586 -13.514 -19.417 1.00 73.42 C ATOM 208 CG2 ILE A 13 5.981 -14.238 -17.048 1.00 3.11 C ATOM 209 CD1 ILE A 13 4.351 -14.370 -19.595 1.00 11.12 C ATOM 0 H ILE A 13 7.586 -11.907 -19.985 1.00 25.31 H new ATOM 0 HA ILE A 13 8.123 -13.048 -17.327 1.00 41.41 H new ATOM 0 HB ILE A 13 6.885 -15.093 -18.781 1.00 13.44 H new ATOM 0 HG12 ILE A 13 5.286 -12.525 -19.071 1.00 73.42 H new ATOM 0 HG13 ILE A 13 6.068 -13.380 -20.385 1.00 73.42 H new ATOM 0 HG21 ILE A 13 5.091 -14.865 -17.107 1.00 3.11 H new ATOM 0 HG22 ILE A 13 6.703 -14.695 -16.371 1.00 3.11 H new ATOM 0 HG23 ILE A 13 5.706 -13.252 -16.673 1.00 3.11 H new ATOM 0 HD11 ILE A 13 3.677 -13.893 -20.307 1.00 11.12 H new ATOM 0 HD12 ILE A 13 4.640 -15.352 -19.971 1.00 11.12 H new ATOM 0 HD13 ILE A 13 3.845 -14.483 -18.636 1.00 11.12 H new ATOM 221 N GLU A 14 10.010 -14.334 -18.295 1.00 24.33 N ATOM 222 CA GLU A 14 11.166 -15.036 -18.841 1.00 3.22 C ATOM 223 C GLU A 14 10.890 -16.532 -18.956 1.00 70.14 C ATOM 224 O GLU A 14 10.211 -17.116 -18.113 1.00 0.54 O ATOM 225 CB GLU A 14 12.396 -14.800 -17.962 1.00 2.43 C ATOM 226 CG GLU A 14 13.706 -15.177 -18.633 1.00 51.55 C ATOM 227 CD GLU A 14 13.971 -14.369 -19.889 1.00 71.24 C ATOM 228 OE1 GLU A 14 14.524 -14.938 -20.854 1.00 21.21 O ATOM 229 OE2 GLU A 14 13.626 -13.169 -19.908 1.00 73.40 O ATOM 0 H GLU A 14 10.047 -14.180 -17.287 1.00 24.33 H new ATOM 0 HA GLU A 14 11.360 -14.642 -19.839 1.00 3.22 H new ATOM 0 HB2 GLU A 14 12.433 -13.748 -17.678 1.00 2.43 H new ATOM 0 HB3 GLU A 14 12.290 -15.375 -17.042 1.00 2.43 H new ATOM 0 HG2 GLU A 14 14.526 -15.029 -17.930 1.00 51.55 H new ATOM 0 HG3 GLU A 14 13.689 -16.238 -18.884 1.00 51.55 H new ATOM 236 N ASN A 15 11.421 -17.146 -20.008 1.00 63.54 N ATOM 237 CA ASN A 15 11.231 -18.574 -20.236 1.00 64.40 C ATOM 238 C ASN A 15 12.419 -19.372 -19.706 1.00 34.45 C ATOM 239 O ASN A 15 12.825 -20.369 -20.302 1.00 33.22 O ATOM 240 CB ASN A 15 11.041 -18.853 -21.728 1.00 61.33 C ATOM 241 CG ASN A 15 10.113 -20.025 -21.984 1.00 22.22 C ATOM 242 OD1 ASN A 15 8.978 -19.754 -22.616 1.00 23.21 O flip ATOM 243 ND2 ASN A 15 10.414 -21.161 -21.617 1.00 54.42 N flip ATOM 0 H ASN A 15 11.986 -16.677 -20.716 1.00 63.54 H new ATOM 0 HA ASN A 15 10.336 -18.886 -19.698 1.00 64.40 H new ATOM 0 HB2 ASN A 15 10.640 -17.963 -22.213 1.00 61.33 H new ATOM 0 HB3 ASN A 15 12.011 -19.055 -22.183 1.00 61.33 H new ATOM 0 HD21 ASN A 15 11.298 -21.324 -21.134 1.00 54.42 H new ATOM 0 HD22 ASN A 15 9.780 -21.940 -21.796 1.00 54.42 H new ATOM 250 N GLU A 16 12.970 -18.926 -18.581 1.00 34.31 N ATOM 251 CA GLU A 16 14.110 -19.599 -17.971 1.00 22.24 C ATOM 252 C GLU A 16 13.653 -20.571 -16.886 1.00 54.53 C ATOM 253 O GLU A 16 14.186 -21.672 -16.761 1.00 74.54 O ATOM 254 CB GLU A 16 15.078 -18.573 -17.376 1.00 73.45 C ATOM 255 CG GLU A 16 16.398 -19.173 -16.924 1.00 23.23 C ATOM 256 CD GLU A 16 17.376 -18.125 -16.430 1.00 44.11 C ATOM 257 OE1 GLU A 16 17.824 -17.298 -17.252 1.00 54.13 O ATOM 258 OE2 GLU A 16 17.695 -18.132 -15.223 1.00 11.52 O ATOM 0 H GLU A 16 12.645 -18.102 -18.074 1.00 34.31 H new ATOM 0 HA GLU A 16 14.623 -20.165 -18.749 1.00 22.24 H new ATOM 0 HB2 GLU A 16 15.275 -17.799 -18.118 1.00 73.45 H new ATOM 0 HB3 GLU A 16 14.600 -18.085 -16.526 1.00 73.45 H new ATOM 0 HG2 GLU A 16 16.211 -19.894 -16.128 1.00 23.23 H new ATOM 0 HG3 GLU A 16 16.846 -19.721 -17.753 1.00 23.23 H new ATOM 265 N GLU A 17 12.662 -20.152 -16.105 1.00 31.01 N ATOM 266 CA GLU A 17 12.134 -20.984 -15.030 1.00 73.44 C ATOM 267 C GLU A 17 10.685 -21.375 -15.307 1.00 72.20 C ATOM 268 O GLU A 17 9.873 -21.476 -14.388 1.00 32.32 O ATOM 269 CB GLU A 17 12.228 -20.249 -13.692 1.00 4.01 C ATOM 270 CG GLU A 17 12.140 -21.168 -12.485 1.00 44.20 C ATOM 271 CD GLU A 17 13.497 -21.684 -12.044 1.00 54.44 C ATOM 272 OE1 GLU A 17 14.135 -22.416 -12.829 1.00 5.01 O ATOM 273 OE2 GLU A 17 13.919 -21.356 -10.916 1.00 52.30 O ATOM 0 H GLU A 17 12.209 -19.243 -16.196 1.00 31.01 H new ATOM 0 HA GLU A 17 12.735 -21.892 -14.980 1.00 73.44 H new ATOM 0 HB2 GLU A 17 13.170 -19.701 -13.653 1.00 4.01 H new ATOM 0 HB3 GLU A 17 11.428 -19.511 -13.635 1.00 4.01 H new ATOM 0 HG2 GLU A 17 11.673 -20.632 -11.658 1.00 44.20 H new ATOM 0 HG3 GLU A 17 11.494 -22.013 -12.723 1.00 44.20 H new ATOM 280 N GLN A 18 10.369 -21.593 -16.580 1.00 4.33 N ATOM 281 CA GLN A 18 9.019 -21.971 -16.978 1.00 14.04 C ATOM 282 C GLN A 18 8.799 -23.470 -16.801 1.00 15.33 C ATOM 283 O GLN A 18 9.754 -24.238 -16.691 1.00 53.40 O ATOM 284 CB GLN A 18 8.763 -21.574 -18.433 1.00 31.24 C ATOM 285 CG GLN A 18 7.576 -20.641 -18.609 1.00 75.52 C ATOM 286 CD GLN A 18 7.016 -20.669 -20.018 1.00 22.01 C ATOM 287 OE1 GLN A 18 6.780 -21.737 -20.584 1.00 1.13 O ATOM 288 NE2 GLN A 18 6.801 -19.492 -20.593 1.00 13.53 N ATOM 0 H GLN A 18 11.030 -21.514 -17.353 1.00 4.33 H new ATOM 0 HA GLN A 18 8.316 -21.441 -16.335 1.00 14.04 H new ATOM 0 HB2 GLN A 18 9.656 -21.092 -18.832 1.00 31.24 H new ATOM 0 HB3 GLN A 18 8.597 -22.475 -19.023 1.00 31.24 H new ATOM 0 HG2 GLN A 18 6.792 -20.920 -17.905 1.00 75.52 H new ATOM 0 HG3 GLN A 18 7.879 -19.623 -18.363 1.00 75.52 H new ATOM 0 HE21 GLN A 18 7.011 -18.631 -20.087 1.00 13.53 H new ATOM 0 HE22 GLN A 18 6.426 -19.448 -21.541 1.00 13.53 H new ATOM 297 N GLU A 19 7.534 -23.878 -16.773 1.00 73.15 N ATOM 298 CA GLU A 19 7.189 -25.285 -16.608 1.00 65.44 C ATOM 299 C GLU A 19 6.955 -25.951 -17.962 1.00 5.42 C ATOM 300 O GLU A 19 6.355 -25.360 -18.860 1.00 65.34 O ATOM 301 CB GLU A 19 5.942 -25.429 -15.735 1.00 34.13 C ATOM 302 CG GLU A 19 4.748 -24.638 -16.243 1.00 3.42 C ATOM 303 CD GLU A 19 4.665 -23.252 -15.633 1.00 42.33 C ATOM 304 OE1 GLU A 19 5.149 -22.293 -16.272 1.00 31.50 O ATOM 305 OE2 GLU A 19 4.117 -23.125 -14.519 1.00 2.04 O ATOM 0 H GLU A 19 6.732 -23.254 -16.862 1.00 73.15 H new ATOM 0 HA GLU A 19 8.026 -25.782 -16.118 1.00 65.44 H new ATOM 0 HB2 GLU A 19 5.670 -26.483 -15.676 1.00 34.13 H new ATOM 0 HB3 GLU A 19 6.178 -25.103 -14.722 1.00 34.13 H new ATOM 0 HG2 GLU A 19 4.810 -24.551 -17.328 1.00 3.42 H new ATOM 0 HG3 GLU A 19 3.832 -25.185 -16.019 1.00 3.42 H new ATOM 312 N TYR A 20 7.434 -27.182 -18.099 1.00 72.14 N ATOM 313 CA TYR A 20 7.280 -27.927 -19.343 1.00 70.22 C ATOM 314 C TYR A 20 7.493 -29.420 -19.114 1.00 22.43 C ATOM 315 O TYR A 20 8.376 -29.824 -18.357 1.00 62.41 O ATOM 316 CB TYR A 20 8.267 -27.415 -20.394 1.00 74.51 C ATOM 317 CG TYR A 20 7.696 -26.334 -21.284 1.00 65.31 C ATOM 318 CD1 TYR A 20 8.260 -25.065 -21.316 1.00 2.41 C ATOM 319 CD2 TYR A 20 6.594 -26.582 -22.092 1.00 51.33 C ATOM 320 CE1 TYR A 20 7.742 -24.073 -22.127 1.00 24.31 C ATOM 321 CE2 TYR A 20 6.070 -25.597 -22.908 1.00 24.05 C ATOM 322 CZ TYR A 20 6.648 -24.344 -22.921 1.00 71.52 C ATOM 323 OH TYR A 20 6.128 -23.360 -23.731 1.00 24.52 O ATOM 0 H TYR A 20 7.932 -27.685 -17.365 1.00 72.14 H new ATOM 0 HA TYR A 20 6.263 -27.775 -19.704 1.00 70.22 H new ATOM 0 HB2 TYR A 20 9.153 -27.029 -19.891 1.00 74.51 H new ATOM 0 HB3 TYR A 20 8.591 -28.251 -21.014 1.00 74.51 H new ATOM 0 HD1 TYR A 20 9.118 -24.850 -20.696 1.00 2.41 H new ATOM 0 HD2 TYR A 20 6.139 -27.561 -22.083 1.00 51.33 H new ATOM 0 HE1 TYR A 20 8.192 -23.091 -22.139 1.00 24.31 H new ATOM 0 HE2 TYR A 20 5.213 -25.807 -23.532 1.00 24.05 H new ATOM 0 HH TYR A 20 5.360 -23.715 -24.226 1.00 24.52 H new ATOM 333 N VAL A 21 6.677 -30.236 -19.774 1.00 22.33 N ATOM 334 CA VAL A 21 6.776 -31.685 -19.644 1.00 60.25 C ATOM 335 C VAL A 21 7.766 -32.261 -20.651 1.00 52.52 C ATOM 336 O VAL A 21 7.869 -31.779 -21.779 1.00 10.31 O ATOM 337 CB VAL A 21 5.406 -32.361 -19.844 1.00 25.12 C ATOM 338 CG1 VAL A 21 4.445 -31.956 -18.737 1.00 72.21 C ATOM 339 CG2 VAL A 21 4.836 -32.015 -21.211 1.00 13.44 C ATOM 0 H VAL A 21 5.940 -29.918 -20.404 1.00 22.33 H new ATOM 0 HA VAL A 21 7.130 -31.889 -18.633 1.00 60.25 H new ATOM 0 HB VAL A 21 5.542 -33.441 -19.796 1.00 25.12 H new ATOM 0 HG11 VAL A 21 3.483 -32.443 -18.895 1.00 72.21 H new ATOM 0 HG12 VAL A 21 4.852 -32.260 -17.773 1.00 72.21 H new ATOM 0 HG13 VAL A 21 4.311 -30.874 -18.749 1.00 72.21 H new ATOM 0 HG21 VAL A 21 3.868 -32.501 -21.335 1.00 13.44 H new ATOM 0 HG22 VAL A 21 4.713 -30.935 -21.291 1.00 13.44 H new ATOM 0 HG23 VAL A 21 5.518 -32.361 -21.988 1.00 13.44 H new ATOM 349 N GLN A 22 8.491 -33.294 -20.236 1.00 0.25 N ATOM 350 CA GLN A 22 9.473 -33.935 -21.102 1.00 2.12 C ATOM 351 C GLN A 22 8.807 -34.959 -22.015 1.00 44.33 C ATOM 352 O GLN A 22 8.002 -35.776 -21.568 1.00 12.32 O ATOM 353 CB GLN A 22 10.559 -34.612 -20.263 1.00 41.35 C ATOM 354 CG GLN A 22 11.727 -35.132 -21.086 1.00 73.21 C ATOM 355 CD GLN A 22 12.743 -35.882 -20.248 1.00 32.34 C ATOM 356 OE1 GLN A 22 12.960 -35.560 -19.079 1.00 72.21 O ATOM 357 NE2 GLN A 22 13.372 -36.890 -20.841 1.00 4.30 N ATOM 0 H GLN A 22 8.417 -33.705 -19.305 1.00 0.25 H new ATOM 0 HA GLN A 22 9.931 -33.165 -21.723 1.00 2.12 H new ATOM 0 HB2 GLN A 22 10.933 -33.902 -19.525 1.00 41.35 H new ATOM 0 HB3 GLN A 22 10.116 -35.441 -19.711 1.00 41.35 H new ATOM 0 HG2 GLN A 22 11.350 -35.790 -21.869 1.00 73.21 H new ATOM 0 HG3 GLN A 22 12.218 -34.295 -21.582 1.00 73.21 H new ATOM 0 HE21 GLN A 22 13.161 -37.122 -21.812 1.00 4.30 H new ATOM 0 HE22 GLN A 22 14.066 -37.432 -20.326 1.00 4.30 H new ATOM 366 N THR A 23 9.149 -34.909 -23.299 1.00 73.43 N ATOM 367 CA THR A 23 8.583 -35.831 -24.276 1.00 62.14 C ATOM 368 C THR A 23 9.405 -37.112 -24.364 1.00 32.14 C ATOM 369 O THR A 23 10.622 -37.094 -24.181 1.00 62.42 O ATOM 370 CB THR A 23 8.504 -35.189 -25.674 1.00 63.03 C ATOM 371 OG1 THR A 23 9.819 -34.865 -26.139 1.00 42.14 O ATOM 372 CG2 THR A 23 7.647 -33.933 -25.645 1.00 42.42 C ATOM 0 H THR A 23 9.815 -34.240 -23.686 1.00 73.43 H new ATOM 0 HA THR A 23 7.575 -36.071 -23.937 1.00 62.14 H new ATOM 0 HB THR A 23 8.045 -35.907 -26.354 1.00 63.03 H new ATOM 0 HG1 THR A 23 9.760 -34.459 -27.029 1.00 42.14 H new ATOM 0 HG21 THR A 23 7.606 -33.497 -26.643 1.00 42.42 H new ATOM 0 HG22 THR A 23 6.639 -34.188 -25.319 1.00 42.42 H new ATOM 0 HG23 THR A 23 8.081 -33.212 -24.952 1.00 42.42 H new ATOM 380 N VAL A 24 8.732 -38.223 -24.644 1.00 72.54 N ATOM 381 CA VAL A 24 9.400 -39.514 -24.758 1.00 24.22 C ATOM 382 C VAL A 24 9.152 -40.144 -26.124 1.00 10.41 C ATOM 383 O VAL A 24 8.035 -40.111 -26.641 1.00 61.52 O ATOM 384 CB VAL A 24 8.929 -40.489 -23.662 1.00 52.33 C ATOM 385 CG1 VAL A 24 7.469 -40.861 -23.871 1.00 71.11 C ATOM 386 CG2 VAL A 24 9.807 -41.731 -23.641 1.00 54.10 C ATOM 0 H VAL A 24 7.724 -38.255 -24.796 1.00 72.54 H new ATOM 0 HA VAL A 24 10.467 -39.329 -24.635 1.00 24.22 H new ATOM 0 HB VAL A 24 9.018 -39.993 -22.695 1.00 52.33 H new ATOM 0 HG11 VAL A 24 7.153 -41.550 -23.088 1.00 71.11 H new ATOM 0 HG12 VAL A 24 6.855 -39.961 -23.832 1.00 71.11 H new ATOM 0 HG13 VAL A 24 7.351 -41.339 -24.844 1.00 71.11 H new ATOM 0 HG21 VAL A 24 9.460 -42.409 -22.861 1.00 54.10 H new ATOM 0 HG22 VAL A 24 9.752 -42.232 -24.608 1.00 54.10 H new ATOM 0 HG23 VAL A 24 10.839 -41.444 -23.439 1.00 54.10 H new ATOM 396 N LYS A 25 10.201 -40.717 -26.705 1.00 14.14 N ATOM 397 CA LYS A 25 10.098 -41.357 -28.011 1.00 12.52 C ATOM 398 C LYS A 25 10.152 -42.875 -27.879 1.00 32.23 C ATOM 399 O LYS A 25 10.169 -43.595 -28.878 1.00 11.33 O ATOM 400 CB LYS A 25 11.223 -40.873 -28.928 1.00 64.42 C ATOM 401 CG LYS A 25 10.882 -40.957 -30.406 1.00 30.32 C ATOM 402 CD LYS A 25 9.869 -39.898 -30.805 1.00 51.42 C ATOM 403 CE LYS A 25 9.427 -40.066 -32.251 1.00 11.32 C ATOM 404 NZ LYS A 25 10.574 -39.974 -33.196 1.00 0.41 N ATOM 0 H LYS A 25 11.133 -40.751 -26.291 1.00 14.14 H new ATOM 0 HA LYS A 25 9.138 -41.083 -28.448 1.00 12.52 H new ATOM 0 HB2 LYS A 25 11.465 -39.840 -28.678 1.00 64.42 H new ATOM 0 HB3 LYS A 25 12.117 -41.466 -28.736 1.00 64.42 H new ATOM 0 HG2 LYS A 25 11.790 -40.835 -30.997 1.00 30.32 H new ATOM 0 HG3 LYS A 25 10.484 -41.946 -30.633 1.00 30.32 H new ATOM 0 HD2 LYS A 25 9.001 -39.958 -30.149 1.00 51.42 H new ATOM 0 HD3 LYS A 25 10.304 -38.908 -30.669 1.00 51.42 H new ATOM 0 HE2 LYS A 25 8.935 -41.031 -32.370 1.00 11.32 H new ATOM 0 HE3 LYS A 25 8.691 -39.300 -32.497 1.00 11.32 H new ATOM 0 HZ1 LYS A 25 10.217 -39.923 -34.171 1.00 0.41 H new ATOM 0 HZ2 LYS A 25 11.129 -39.120 -32.986 1.00 0.41 H new ATOM 0 HZ3 LYS A 25 11.178 -40.814 -33.092 1.00 0.41 H new TER 418 LYS A 25