USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ -145:sc= 0.187 (180deg=0.000475) USER MOD Single : A 1 SER OG : rot 180:sc= 0.12 USER MOD Single : A 4 SER OG : rot 140:sc=-0.00736 USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0.00176 (180deg=0.000863) USER MOD Single : A 6 THR OG1 : rot 43:sc= 0.113 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.267 K(o=-0.27,f=-6.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 159:sc= -1.13 (180deg=-1.62!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -80:sc= 0.0131 USER MOD Single : A 27 GLN : amide:sc= -0.301 X(o=-0.3,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.329 0.000 0.000 1.00 2.00 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 34.22 C ATOM 3 C SER A 1 1.219 0.426 -2.418 1.00 11.35 C ATOM 4 O SER A 1 1.405 1.502 -2.987 1.00 14.05 O ATOM 5 CB SER A 1 2.683 -1.385 -1.505 1.00 31.33 C ATOM 6 OG SER A 1 1.787 -2.405 -1.099 1.00 73.41 O ATOM 0 H1 SER A 1 1.942 0.298 0.786 1.00 2.00 H new ATOM 0 H2 SER A 1 0.529 0.659 -0.084 1.00 2.00 H new ATOM 0 H3 SER A 1 0.970 -0.958 0.185 1.00 2.00 H new ATOM 0 HA SER A 1 2.907 0.721 -1.138 1.00 34.22 H new ATOM 0 HB2 SER A 1 2.906 -1.494 -2.566 1.00 31.33 H new ATOM 0 HB3 SER A 1 3.626 -1.491 -0.969 1.00 31.33 H new ATOM 0 HG SER A 1 2.186 -3.282 -1.279 1.00 73.41 H new ATOM 12 N TRP A 2 0.266 -0.426 -2.775 1.00 73.33 N ATOM 13 CA TRP A 2 -0.639 -0.140 -3.884 1.00 25.55 C ATOM 14 C TRP A 2 0.132 0.003 -5.191 1.00 73.15 C ATOM 15 O TRP A 2 1.362 -0.060 -5.209 1.00 73.13 O ATOM 16 CB TRP A 2 -1.434 1.135 -3.603 1.00 52.43 C ATOM 17 CG TRP A 2 -2.914 0.959 -3.761 1.00 52.11 C ATOM 18 CD1 TRP A 2 -3.721 0.121 -3.046 1.00 24.52 C ATOM 19 CD2 TRP A 2 -3.763 1.636 -4.694 1.00 52.13 C ATOM 20 NE1 TRP A 2 -5.020 0.235 -3.478 1.00 42.42 N ATOM 21 CE2 TRP A 2 -5.073 1.159 -4.488 1.00 44.31 C ATOM 22 CE3 TRP A 2 -3.545 2.600 -5.682 1.00 73.14 C ATOM 23 CZ2 TRP A 2 -6.156 1.614 -5.235 1.00 31.20 C ATOM 24 CZ3 TRP A 2 -4.622 3.050 -6.423 1.00 23.20 C ATOM 25 CH2 TRP A 2 -5.914 2.558 -6.196 1.00 22.42 C ATOM 0 H TRP A 2 0.099 -1.320 -2.314 1.00 73.33 H new ATOM 0 HA TRP A 2 -1.331 -0.976 -3.982 1.00 25.55 H new ATOM 0 HB2 TRP A 2 -1.222 1.471 -2.588 1.00 52.43 H new ATOM 0 HB3 TRP A 2 -1.095 1.922 -4.277 1.00 52.43 H new ATOM 0 HD1 TRP A 2 -3.387 -0.535 -2.256 1.00 24.52 H new ATOM 0 HE1 TRP A 2 -5.816 -0.284 -3.107 1.00 42.42 H new ATOM 0 HE3 TRP A 2 -2.553 2.987 -5.863 1.00 73.14 H new ATOM 0 HZ2 TRP A 2 -7.153 1.235 -5.062 1.00 31.20 H new ATOM 0 HZ3 TRP A 2 -4.465 3.794 -7.190 1.00 23.20 H new ATOM 0 HH2 TRP A 2 -6.735 2.931 -6.791 1.00 22.42 H new ATOM 36 N LEU A 3 -0.598 0.196 -6.285 1.00 11.25 N ATOM 37 CA LEU A 3 0.017 0.349 -7.598 1.00 45.13 C ATOM 38 C LEU A 3 0.834 -0.886 -7.964 1.00 61.21 C ATOM 39 O LEU A 3 0.819 -1.887 -7.247 1.00 43.15 O ATOM 40 CB LEU A 3 0.911 1.591 -7.623 1.00 74.34 C ATOM 41 CG LEU A 3 0.297 2.870 -7.054 1.00 41.43 C ATOM 42 CD1 LEU A 3 1.063 3.327 -5.822 1.00 51.54 C ATOM 43 CD2 LEU A 3 0.277 3.967 -8.109 1.00 52.02 C ATOM 0 H LEU A 3 -1.617 0.250 -6.288 1.00 11.25 H new ATOM 0 HA LEU A 3 -0.779 0.467 -8.333 1.00 45.13 H new ATOM 0 HB2 LEU A 3 1.822 1.370 -7.066 1.00 74.34 H new ATOM 0 HB3 LEU A 3 1.206 1.781 -8.655 1.00 74.34 H new ATOM 0 HG LEU A 3 -0.731 2.658 -6.760 1.00 41.43 H new ATOM 0 HD11 LEU A 3 0.612 4.239 -5.430 1.00 51.54 H new ATOM 0 HD12 LEU A 3 1.026 2.548 -5.061 1.00 51.54 H new ATOM 0 HD13 LEU A 3 2.101 3.522 -6.091 1.00 51.54 H new ATOM 0 HD21 LEU A 3 -0.163 4.870 -7.687 1.00 52.02 H new ATOM 0 HD22 LEU A 3 1.296 4.178 -8.434 1.00 52.02 H new ATOM 0 HD23 LEU A 3 -0.316 3.640 -8.963 1.00 52.02 H new ATOM 55 N SER A 4 1.547 -0.808 -9.083 1.00 43.20 N ATOM 56 CA SER A 4 2.369 -1.920 -9.545 1.00 63.11 C ATOM 57 C SER A 4 1.517 -3.162 -9.788 1.00 14.41 C ATOM 58 O SER A 4 1.892 -4.271 -9.409 1.00 61.43 O ATOM 59 CB SER A 4 3.464 -2.231 -8.523 1.00 64.51 C ATOM 60 OG SER A 4 4.057 -1.042 -8.032 1.00 11.41 O ATOM 0 H SER A 4 1.572 0.014 -9.686 1.00 43.20 H new ATOM 0 HA SER A 4 2.833 -1.629 -10.487 1.00 63.11 H new ATOM 0 HB2 SER A 4 3.041 -2.799 -7.694 1.00 64.51 H new ATOM 0 HB3 SER A 4 4.227 -2.858 -8.983 1.00 64.51 H new ATOM 0 HG SER A 4 4.219 -1.131 -7.070 1.00 11.41 H new ATOM 66 N LYS A 5 0.366 -2.966 -10.422 1.00 74.23 N ATOM 67 CA LYS A 5 -0.542 -4.068 -10.718 1.00 72.23 C ATOM 68 C LYS A 5 0.070 -5.016 -11.745 1.00 35.44 C ATOM 69 O LYS A 5 -0.255 -6.204 -11.780 1.00 0.14 O ATOM 70 CB LYS A 5 -1.878 -3.531 -11.237 1.00 43.53 C ATOM 71 CG LYS A 5 -3.062 -3.889 -10.356 1.00 63.52 C ATOM 72 CD LYS A 5 -3.197 -2.930 -9.186 1.00 54.42 C ATOM 73 CE LYS A 5 -3.138 -3.662 -7.855 1.00 23.05 C ATOM 74 NZ LYS A 5 -2.375 -2.893 -6.832 1.00 61.24 N ATOM 0 H LYS A 5 0.040 -2.054 -10.741 1.00 74.23 H new ATOM 0 HA LYS A 5 -0.714 -4.622 -9.795 1.00 72.23 H new ATOM 0 HB2 LYS A 5 -1.815 -2.446 -11.323 1.00 43.53 H new ATOM 0 HB3 LYS A 5 -2.051 -3.921 -12.240 1.00 43.53 H new ATOM 0 HG2 LYS A 5 -3.976 -3.872 -10.949 1.00 63.52 H new ATOM 0 HG3 LYS A 5 -2.944 -4.906 -9.982 1.00 63.52 H new ATOM 0 HD2 LYS A 5 -2.400 -2.187 -9.229 1.00 54.42 H new ATOM 0 HD3 LYS A 5 -4.141 -2.390 -9.264 1.00 54.42 H new ATOM 0 HE2 LYS A 5 -4.151 -3.841 -7.494 1.00 23.05 H new ATOM 0 HE3 LYS A 5 -2.673 -4.638 -7.997 1.00 23.05 H new ATOM 0 HZ1 LYS A 5 -2.270 -3.468 -5.972 1.00 61.24 H new ATOM 0 HZ2 LYS A 5 -1.434 -2.656 -7.206 1.00 61.24 H new ATOM 0 HZ3 LYS A 5 -2.887 -2.017 -6.603 1.00 61.24 H new ATOM 88 N THR A 6 0.958 -4.485 -12.579 1.00 20.22 N ATOM 89 CA THR A 6 1.615 -5.284 -13.605 1.00 64.14 C ATOM 90 C THR A 6 3.045 -4.810 -13.840 1.00 10.33 C ATOM 91 O THR A 6 3.272 -3.671 -14.246 1.00 42.34 O ATOM 92 CB THR A 6 0.844 -5.231 -14.938 1.00 22.43 C ATOM 93 OG1 THR A 6 0.484 -3.879 -15.242 1.00 70.31 O ATOM 94 CG2 THR A 6 -0.408 -6.093 -14.873 1.00 0.24 C ATOM 0 H THR A 6 1.239 -3.505 -12.564 1.00 20.22 H new ATOM 0 HA THR A 6 1.630 -6.312 -13.243 1.00 64.14 H new ATOM 0 HB THR A 6 1.492 -5.619 -15.724 1.00 22.43 H new ATOM 0 HG1 THR A 6 1.243 -3.288 -15.054 1.00 70.31 H new ATOM 0 HG21 THR A 6 -0.936 -6.040 -15.825 1.00 0.24 H new ATOM 0 HG22 THR A 6 -0.128 -7.127 -14.670 1.00 0.24 H new ATOM 0 HG23 THR A 6 -1.058 -5.731 -14.077 1.00 0.24 H new ATOM 102 N ALA A 7 4.006 -5.691 -13.581 1.00 52.30 N ATOM 103 CA ALA A 7 5.414 -5.362 -13.767 1.00 33.23 C ATOM 104 C ALA A 7 6.240 -6.617 -14.028 1.00 3.24 C ATOM 105 O ALA A 7 7.455 -6.626 -13.824 1.00 74.43 O ATOM 106 CB ALA A 7 5.947 -4.620 -12.551 1.00 2.34 C ATOM 0 H ALA A 7 3.835 -6.638 -13.242 1.00 52.30 H new ATOM 0 HA ALA A 7 5.499 -4.715 -14.640 1.00 33.23 H new ATOM 0 HB1 ALA A 7 6.999 -4.381 -12.703 1.00 2.34 H new ATOM 0 HB2 ALA A 7 5.382 -3.699 -12.410 1.00 2.34 H new ATOM 0 HB3 ALA A 7 5.842 -5.248 -11.667 1.00 2.34 H new ATOM 112 N LYS A 8 5.575 -7.675 -14.478 1.00 40.13 N ATOM 113 CA LYS A 8 6.248 -8.936 -14.768 1.00 14.21 C ATOM 114 C LYS A 8 7.401 -8.726 -15.744 1.00 12.31 C ATOM 115 O LYS A 8 8.349 -9.510 -15.779 1.00 3.03 O ATOM 116 CB LYS A 8 5.254 -9.946 -15.346 1.00 22.54 C ATOM 117 CG LYS A 8 5.778 -11.372 -15.364 1.00 21.03 C ATOM 118 CD LYS A 8 4.918 -12.271 -16.236 1.00 63.12 C ATOM 119 CE LYS A 8 5.747 -13.359 -16.902 1.00 53.14 C ATOM 120 NZ LYS A 8 5.079 -13.898 -18.119 1.00 75.11 N ATOM 0 H LYS A 8 4.570 -7.685 -14.650 1.00 40.13 H new ATOM 0 HA LYS A 8 6.653 -9.326 -13.834 1.00 14.21 H new ATOM 0 HB2 LYS A 8 4.334 -9.913 -14.762 1.00 22.54 H new ATOM 0 HB3 LYS A 8 4.997 -9.649 -16.363 1.00 22.54 H new ATOM 0 HG2 LYS A 8 6.804 -11.379 -15.733 1.00 21.03 H new ATOM 0 HG3 LYS A 8 5.802 -11.765 -14.347 1.00 21.03 H new ATOM 0 HD2 LYS A 8 4.136 -12.728 -15.630 1.00 63.12 H new ATOM 0 HD3 LYS A 8 4.421 -11.672 -16.999 1.00 63.12 H new ATOM 0 HE2 LYS A 8 6.724 -12.958 -17.172 1.00 53.14 H new ATOM 0 HE3 LYS A 8 5.920 -14.169 -16.193 1.00 53.14 H new ATOM 0 HZ1 LYS A 8 5.675 -14.637 -18.544 1.00 75.11 H new ATOM 0 HZ2 LYS A 8 4.158 -14.304 -17.858 1.00 75.11 H new ATOM 0 HZ3 LYS A 8 4.937 -13.130 -18.806 1.00 75.11 H new ATOM 134 N LYS A 9 7.314 -7.662 -16.535 1.00 10.41 N ATOM 135 CA LYS A 9 8.351 -7.346 -17.510 1.00 1.10 C ATOM 136 C LYS A 9 8.010 -6.070 -18.274 1.00 34.52 C ATOM 137 O LYS A 9 8.205 -5.990 -19.487 1.00 72.33 O ATOM 138 CB LYS A 9 8.529 -8.508 -18.490 1.00 42.30 C ATOM 139 CG LYS A 9 7.223 -9.013 -19.079 1.00 1.44 C ATOM 140 CD LYS A 9 7.208 -8.887 -20.593 1.00 4.02 C ATOM 141 CE LYS A 9 6.423 -7.665 -21.043 1.00 55.00 C ATOM 142 NZ LYS A 9 5.146 -8.042 -21.712 1.00 5.32 N ATOM 0 H LYS A 9 6.535 -7.003 -16.520 1.00 10.41 H new ATOM 0 HA LYS A 9 9.285 -7.187 -16.971 1.00 1.10 H new ATOM 0 HB2 LYS A 9 9.185 -8.191 -19.301 1.00 42.30 H new ATOM 0 HB3 LYS A 9 9.029 -9.330 -17.978 1.00 42.30 H new ATOM 0 HG2 LYS A 9 7.076 -10.056 -18.798 1.00 1.44 H new ATOM 0 HG3 LYS A 9 6.391 -8.449 -18.658 1.00 1.44 H new ATOM 0 HD2 LYS A 9 8.231 -8.820 -20.964 1.00 4.02 H new ATOM 0 HD3 LYS A 9 6.769 -9.784 -21.029 1.00 4.02 H new ATOM 0 HE2 LYS A 9 6.209 -7.033 -20.181 1.00 55.00 H new ATOM 0 HE3 LYS A 9 7.031 -7.074 -21.728 1.00 55.00 H new ATOM 0 HZ1 LYS A 9 4.640 -7.182 -22.004 1.00 5.32 H new ATOM 0 HZ2 LYS A 9 5.351 -8.624 -22.549 1.00 5.32 H new ATOM 0 HZ3 LYS A 9 4.554 -8.584 -21.050 1.00 5.32 H new ATOM 156 N LEU A 10 7.500 -5.075 -17.556 1.00 64.23 N ATOM 157 CA LEU A 10 7.133 -3.802 -18.166 1.00 42.05 C ATOM 158 C LEU A 10 7.459 -2.638 -17.236 1.00 34.12 C ATOM 159 O LEU A 10 7.967 -1.606 -17.672 1.00 53.03 O ATOM 160 CB LEU A 10 5.643 -3.791 -18.514 1.00 24.24 C ATOM 161 CG LEU A 10 4.717 -4.487 -17.516 1.00 13.42 C ATOM 162 CD1 LEU A 10 3.565 -3.572 -17.130 1.00 53.21 C ATOM 163 CD2 LEU A 10 4.192 -5.792 -18.096 1.00 23.35 C ATOM 0 H LEU A 10 7.331 -5.125 -16.551 1.00 64.23 H new ATOM 0 HA LEU A 10 7.714 -3.685 -19.081 1.00 42.05 H new ATOM 0 HB2 LEU A 10 5.322 -2.754 -18.616 1.00 24.24 H new ATOM 0 HB3 LEU A 10 5.514 -4.262 -19.489 1.00 24.24 H new ATOM 0 HG LEU A 10 5.289 -4.716 -16.617 1.00 13.42 H new ATOM 0 HD11 LEU A 10 2.916 -4.084 -16.419 1.00 53.21 H new ATOM 0 HD12 LEU A 10 3.959 -2.664 -16.673 1.00 53.21 H new ATOM 0 HD13 LEU A 10 2.993 -3.311 -18.021 1.00 53.21 H new ATOM 0 HD21 LEU A 10 3.535 -6.274 -17.372 1.00 23.35 H new ATOM 0 HD22 LEU A 10 3.636 -5.586 -19.010 1.00 23.35 H new ATOM 0 HD23 LEU A 10 5.029 -6.453 -18.322 1.00 23.35 H new ATOM 175 N GLU A 11 7.164 -2.814 -15.951 1.00 51.24 N ATOM 176 CA GLU A 11 7.427 -1.778 -14.959 1.00 51.15 C ATOM 177 C GLU A 11 6.766 -0.462 -15.359 1.00 41.30 C ATOM 178 O GLU A 11 7.356 0.350 -16.070 1.00 41.25 O ATOM 179 CB GLU A 11 8.934 -1.574 -14.790 1.00 12.12 C ATOM 180 CG GLU A 11 9.338 -1.168 -13.383 1.00 25.14 C ATOM 181 CD GLU A 11 10.805 -0.795 -13.282 1.00 32.11 C ATOM 182 OE1 GLU A 11 11.657 -1.651 -13.600 1.00 41.21 O ATOM 183 OE2 GLU A 11 11.100 0.351 -12.885 1.00 0.30 O ATOM 0 H GLU A 11 6.743 -3.663 -15.573 1.00 51.24 H new ATOM 0 HA GLU A 11 7.003 -2.104 -14.009 1.00 51.15 H new ATOM 0 HB2 GLU A 11 9.449 -2.497 -15.055 1.00 12.12 H new ATOM 0 HB3 GLU A 11 9.270 -0.809 -15.490 1.00 12.12 H new ATOM 0 HG2 GLU A 11 8.729 -0.322 -13.064 1.00 25.14 H new ATOM 0 HG3 GLU A 11 9.128 -1.989 -12.697 1.00 25.14 H new ATOM 190 N ASN A 12 5.537 -0.259 -14.896 1.00 10.12 N ATOM 191 CA ASN A 12 4.795 0.958 -15.205 1.00 74.33 C ATOM 192 C ASN A 12 4.633 1.828 -13.962 1.00 64.34 C ATOM 193 O ASN A 12 4.658 3.056 -14.044 1.00 73.42 O ATOM 194 CB ASN A 12 3.420 0.609 -15.779 1.00 52.03 C ATOM 195 CG ASN A 12 2.559 -0.156 -14.793 1.00 73.10 C ATOM 196 OD1 ASN A 12 3.026 -1.084 -14.133 1.00 63.54 O ATOM 197 ND2 ASN A 12 1.293 0.231 -14.688 1.00 52.24 N ATOM 0 H ASN A 12 5.034 -0.921 -14.306 1.00 10.12 H new ATOM 0 HA ASN A 12 5.361 1.520 -15.948 1.00 74.33 H new ATOM 0 HB2 ASN A 12 2.907 1.526 -16.070 1.00 52.03 H new ATOM 0 HB3 ASN A 12 3.547 0.014 -16.684 1.00 52.03 H new ATOM 0 HD21 ASN A 12 0.666 -0.246 -14.041 1.00 52.24 H new ATOM 0 HD22 ASN A 12 0.948 1.006 -15.255 1.00 52.24 H new ATOM 204 N SER A 13 4.469 1.182 -12.812 1.00 43.11 N ATOM 205 CA SER A 13 4.301 1.896 -11.552 1.00 50.30 C ATOM 206 C SER A 13 5.304 1.407 -10.512 1.00 31.32 C ATOM 207 O SER A 13 5.316 1.878 -9.375 1.00 74.20 O ATOM 208 CB SER A 13 2.875 1.717 -11.026 1.00 44.24 C ATOM 209 OG SER A 13 2.168 2.945 -11.043 1.00 32.23 O ATOM 0 H SER A 13 4.449 0.166 -12.727 1.00 43.11 H new ATOM 0 HA SER A 13 4.483 2.955 -11.736 1.00 50.30 H new ATOM 0 HB2 SER A 13 2.349 0.982 -11.635 1.00 44.24 H new ATOM 0 HB3 SER A 13 2.905 1.325 -10.009 1.00 44.24 H new ATOM 0 HG SER A 13 1.259 2.804 -10.704 1.00 32.23 H new ATOM 215 N ALA A 14 6.144 0.458 -10.910 1.00 65.45 N ATOM 216 CA ALA A 14 7.153 -0.095 -10.015 1.00 33.32 C ATOM 217 C ALA A 14 8.248 0.925 -9.725 1.00 24.10 C ATOM 218 O ALA A 14 8.997 0.790 -8.757 1.00 21.40 O ATOM 219 CB ALA A 14 7.751 -1.361 -10.611 1.00 4.31 C ATOM 0 H ALA A 14 6.146 0.056 -11.847 1.00 65.45 H new ATOM 0 HA ALA A 14 6.668 -0.346 -9.072 1.00 33.32 H new ATOM 0 HB1 ALA A 14 8.503 -1.763 -9.932 1.00 4.31 H new ATOM 0 HB2 ALA A 14 6.964 -2.100 -10.759 1.00 4.31 H new ATOM 0 HB3 ALA A 14 8.215 -1.128 -11.569 1.00 4.31 H new ATOM 225 N LYS A 15 8.338 1.946 -10.570 1.00 40.12 N ATOM 226 CA LYS A 15 9.342 2.991 -10.405 1.00 71.44 C ATOM 227 C LYS A 15 8.876 4.040 -9.401 1.00 72.31 C ATOM 228 O LYS A 15 9.673 4.832 -8.900 1.00 45.51 O ATOM 229 CB LYS A 15 9.642 3.655 -11.751 1.00 10.11 C ATOM 230 CG LYS A 15 8.433 4.323 -12.383 1.00 32.24 C ATOM 231 CD LYS A 15 8.266 5.752 -11.893 1.00 72.35 C ATOM 232 CE LYS A 15 6.874 5.988 -11.328 1.00 11.23 C ATOM 233 NZ LYS A 15 6.032 6.801 -12.248 1.00 52.31 N ATOM 0 H LYS A 15 7.727 2.072 -11.377 1.00 40.12 H new ATOM 0 HA LYS A 15 10.252 2.529 -10.024 1.00 71.44 H new ATOM 0 HB2 LYS A 15 10.427 4.399 -11.613 1.00 10.11 H new ATOM 0 HB3 LYS A 15 10.032 2.904 -12.438 1.00 10.11 H new ATOM 0 HG2 LYS A 15 8.540 4.319 -13.468 1.00 32.24 H new ATOM 0 HG3 LYS A 15 7.536 3.750 -12.149 1.00 32.24 H new ATOM 0 HD2 LYS A 15 9.012 5.965 -11.127 1.00 72.35 H new ATOM 0 HD3 LYS A 15 8.448 6.444 -12.716 1.00 72.35 H new ATOM 0 HE2 LYS A 15 6.389 5.029 -11.144 1.00 11.23 H new ATOM 0 HE3 LYS A 15 6.954 6.494 -10.366 1.00 11.23 H new ATOM 0 HZ1 LYS A 15 5.028 6.649 -12.025 1.00 52.31 H new ATOM 0 HZ2 LYS A 15 6.264 7.808 -12.132 1.00 52.31 H new ATOM 0 HZ3 LYS A 15 6.215 6.514 -13.231 1.00 52.31 H new ATOM 247 N LYS A 16 7.579 4.038 -9.110 1.00 4.34 N ATOM 248 CA LYS A 16 7.006 4.988 -8.163 1.00 25.42 C ATOM 249 C LYS A 16 7.202 4.510 -6.728 1.00 32.35 C ATOM 250 O LYS A 16 7.447 5.310 -5.825 1.00 4.11 O ATOM 251 CB LYS A 16 5.516 5.186 -8.447 1.00 51.40 C ATOM 252 CG LYS A 16 5.017 6.585 -8.128 1.00 1.01 C ATOM 253 CD LYS A 16 4.542 7.306 -9.378 1.00 41.41 C ATOM 254 CE LYS A 16 5.403 8.524 -9.680 1.00 73.42 C ATOM 255 NZ LYS A 16 5.097 9.659 -8.767 1.00 5.34 N ATOM 0 H LYS A 16 6.905 3.389 -9.516 1.00 4.34 H new ATOM 0 HA LYS A 16 7.522 5.940 -8.284 1.00 25.42 H new ATOM 0 HB2 LYS A 16 5.323 4.971 -9.498 1.00 51.40 H new ATOM 0 HB3 LYS A 16 4.944 4.464 -7.864 1.00 51.40 H new ATOM 0 HG2 LYS A 16 4.200 6.526 -7.409 1.00 1.01 H new ATOM 0 HG3 LYS A 16 5.815 7.159 -7.657 1.00 1.01 H new ATOM 0 HD2 LYS A 16 4.568 6.622 -10.226 1.00 41.41 H new ATOM 0 HD3 LYS A 16 3.505 7.615 -9.249 1.00 41.41 H new ATOM 0 HE2 LYS A 16 6.456 8.257 -9.587 1.00 73.42 H new ATOM 0 HE3 LYS A 16 5.243 8.835 -10.712 1.00 73.42 H new ATOM 0 HZ1 LYS A 16 5.704 10.469 -9.005 1.00 5.34 H new ATOM 0 HZ2 LYS A 16 4.099 9.931 -8.874 1.00 5.34 H new ATOM 0 HZ3 LYS A 16 5.274 9.371 -7.784 1.00 5.34 H new ATOM 269 N ARG A 17 7.092 3.201 -6.524 1.00 65.14 N ATOM 270 CA ARG A 17 7.257 2.617 -5.199 1.00 5.13 C ATOM 271 C ARG A 17 8.709 2.714 -4.739 1.00 1.44 C ATOM 272 O ARG A 17 8.986 2.817 -3.543 1.00 71.11 O ATOM 273 CB ARG A 17 6.810 1.154 -5.203 1.00 13.30 C ATOM 274 CG ARG A 17 7.834 0.205 -5.803 1.00 5.45 C ATOM 275 CD ARG A 17 7.168 -1.006 -6.435 1.00 64.35 C ATOM 276 NE ARG A 17 6.547 -1.873 -5.438 1.00 23.14 N ATOM 277 CZ ARG A 17 6.059 -3.077 -5.712 1.00 74.33 C ATOM 278 NH1 ARG A 17 6.119 -3.555 -6.948 1.00 11.03 N ATOM 279 NH2 ARG A 17 5.508 -3.807 -4.750 1.00 4.30 N ATOM 0 H ARG A 17 6.889 2.525 -7.260 1.00 65.14 H new ATOM 0 HA ARG A 17 6.634 3.178 -4.503 1.00 5.13 H new ATOM 0 HB2 ARG A 17 6.597 0.845 -4.179 1.00 13.30 H new ATOM 0 HB3 ARG A 17 5.878 1.069 -5.762 1.00 13.30 H new ATOM 0 HG2 ARG A 17 8.423 0.731 -6.554 1.00 5.45 H new ATOM 0 HG3 ARG A 17 8.526 -0.123 -5.027 1.00 5.45 H new ATOM 0 HD2 ARG A 17 6.412 -0.674 -7.147 1.00 64.35 H new ATOM 0 HD3 ARG A 17 7.909 -1.574 -6.998 1.00 64.35 H new ATOM 0 HE ARG A 17 6.485 -1.535 -4.478 1.00 23.14 H new ATOM 0 HH11 ARG A 17 6.541 -2.997 -7.691 1.00 11.03 H new ATOM 0 HH12 ARG A 17 5.743 -4.480 -7.156 1.00 11.03 H new ATOM 0 HH21 ARG A 17 5.459 -3.443 -3.798 1.00 4.30 H new ATOM 0 HH22 ARG A 17 5.134 -4.732 -4.962 1.00 4.30 H new ATOM 293 N ILE A 18 9.631 2.681 -5.695 1.00 11.11 N ATOM 294 CA ILE A 18 11.053 2.766 -5.388 1.00 2.24 C ATOM 295 C ILE A 18 11.496 4.217 -5.231 1.00 61.13 C ATOM 296 O ILE A 18 12.465 4.509 -4.531 1.00 20.15 O ATOM 297 CB ILE A 18 11.906 2.096 -6.481 1.00 24.35 C ATOM 298 CG1 ILE A 18 11.896 2.940 -7.756 1.00 52.33 C ATOM 299 CG2 ILE A 18 11.395 0.691 -6.764 1.00 41.23 C ATOM 300 CD1 ILE A 18 12.689 2.331 -8.891 1.00 20.10 C ATOM 0 H ILE A 18 9.418 2.596 -6.689 1.00 11.11 H new ATOM 0 HA ILE A 18 11.204 2.239 -4.446 1.00 2.24 H new ATOM 0 HB ILE A 18 12.934 2.023 -6.125 1.00 24.35 H new ATOM 0 HG12 ILE A 18 10.865 3.082 -8.080 1.00 52.33 H new ATOM 0 HG13 ILE A 18 12.299 3.928 -7.531 1.00 52.33 H new ATOM 0 HG21 ILE A 18 12.008 0.230 -7.539 1.00 41.23 H new ATOM 0 HG22 ILE A 18 11.450 0.094 -5.854 1.00 41.23 H new ATOM 0 HG23 ILE A 18 10.360 0.742 -7.102 1.00 41.23 H new ATOM 0 HD11 ILE A 18 12.637 2.984 -9.762 1.00 20.10 H new ATOM 0 HD12 ILE A 18 13.729 2.214 -8.586 1.00 20.10 H new ATOM 0 HD13 ILE A 18 12.273 1.356 -9.143 1.00 20.10 H new ATOM 312 N SER A 19 10.778 5.123 -5.888 1.00 25.03 N ATOM 313 CA SER A 19 11.098 6.544 -5.824 1.00 3.25 C ATOM 314 C SER A 19 10.919 7.078 -4.406 1.00 31.14 C ATOM 315 O SER A 19 11.387 8.168 -4.078 1.00 31.31 O ATOM 316 CB SER A 19 10.215 7.332 -6.793 1.00 34.23 C ATOM 317 OG SER A 19 9.194 8.029 -6.100 1.00 53.11 O ATOM 0 H SER A 19 9.971 4.898 -6.470 1.00 25.03 H new ATOM 0 HA SER A 19 12.142 6.669 -6.112 1.00 3.25 H new ATOM 0 HB2 SER A 19 10.826 8.039 -7.354 1.00 34.23 H new ATOM 0 HB3 SER A 19 9.768 6.652 -7.518 1.00 34.23 H new ATOM 0 HG SER A 19 8.464 7.411 -5.885 1.00 53.11 H new ATOM 323 N GLU A 20 10.237 6.301 -3.569 1.00 64.03 N ATOM 324 CA GLU A 20 9.995 6.696 -2.187 1.00 21.23 C ATOM 325 C GLU A 20 11.173 6.311 -1.297 1.00 23.15 C ATOM 326 O GLU A 20 11.640 7.110 -0.485 1.00 74.25 O ATOM 327 CB GLU A 20 8.713 6.044 -1.664 1.00 51.42 C ATOM 328 CG GLU A 20 7.821 6.996 -0.885 1.00 31.13 C ATOM 329 CD GLU A 20 7.396 6.430 0.457 1.00 41.34 C ATOM 330 OE1 GLU A 20 6.695 5.397 0.470 1.00 13.44 O ATOM 331 OE2 GLU A 20 7.766 7.021 1.493 1.00 51.41 O ATOM 0 H GLU A 20 9.843 5.395 -3.824 1.00 64.03 H new ATOM 0 HA GLU A 20 9.880 7.780 -2.161 1.00 21.23 H new ATOM 0 HB2 GLU A 20 8.151 5.640 -2.506 1.00 51.42 H new ATOM 0 HB3 GLU A 20 8.978 5.202 -1.024 1.00 51.42 H new ATOM 0 HG2 GLU A 20 8.349 7.936 -0.728 1.00 31.13 H new ATOM 0 HG3 GLU A 20 6.934 7.223 -1.477 1.00 31.13 H new ATOM 338 N GLY A 21 11.650 5.080 -1.455 1.00 34.55 N ATOM 339 CA GLY A 21 12.768 4.609 -0.659 1.00 3.12 C ATOM 340 C GLY A 21 14.104 5.080 -1.200 1.00 15.31 C ATOM 341 O GLY A 21 15.031 5.347 -0.435 1.00 63.24 O ATOM 0 H GLY A 21 11.282 4.400 -2.120 1.00 34.55 H new ATOM 0 HA2 GLY A 21 12.652 4.958 0.367 1.00 3.12 H new ATOM 0 HA3 GLY A 21 12.755 3.519 -0.629 1.00 3.12 H new ATOM 345 N ILE A 22 14.202 5.182 -2.521 1.00 61.31 N ATOM 346 CA ILE A 22 15.434 5.623 -3.163 1.00 40.20 C ATOM 347 C ILE A 22 15.631 7.127 -3.000 1.00 32.53 C ATOM 348 O ILE A 22 16.751 7.629 -3.084 1.00 30.13 O ATOM 349 CB ILE A 22 15.443 5.276 -4.663 1.00 71.34 C ATOM 350 CG1 ILE A 22 16.880 5.211 -5.186 1.00 34.34 C ATOM 351 CG2 ILE A 22 14.634 6.297 -5.448 1.00 52.35 C ATOM 352 CD1 ILE A 22 16.973 4.872 -6.657 1.00 51.30 C ATOM 0 H ILE A 22 13.443 4.965 -3.167 1.00 61.31 H new ATOM 0 HA ILE A 22 16.252 5.096 -2.671 1.00 40.20 H new ATOM 0 HB ILE A 22 14.983 4.297 -4.796 1.00 71.34 H new ATOM 0 HG12 ILE A 22 17.365 6.171 -5.011 1.00 34.34 H new ATOM 0 HG13 ILE A 22 17.433 4.466 -4.614 1.00 34.34 H new ATOM 0 HG21 ILE A 22 14.650 6.038 -6.507 1.00 52.35 H new ATOM 0 HG22 ILE A 22 13.604 6.298 -5.090 1.00 52.35 H new ATOM 0 HG23 ILE A 22 15.067 7.288 -5.310 1.00 52.35 H new ATOM 0 HD11 ILE A 22 18.020 4.843 -6.958 1.00 51.30 H new ATOM 0 HD12 ILE A 22 16.517 3.898 -6.835 1.00 51.30 H new ATOM 0 HD13 ILE A 22 16.449 5.630 -7.239 1.00 51.30 H new ATOM 364 N ALA A 23 14.534 7.839 -2.764 1.00 50.22 N ATOM 365 CA ALA A 23 14.586 9.285 -2.585 1.00 21.21 C ATOM 366 C ALA A 23 15.256 9.650 -1.265 1.00 13.45 C ATOM 367 O ALA A 23 16.005 10.624 -1.187 1.00 3.21 O ATOM 368 CB ALA A 23 13.185 9.875 -2.650 1.00 5.50 C ATOM 0 H ALA A 23 13.599 7.438 -2.692 1.00 50.22 H new ATOM 0 HA ALA A 23 15.183 9.706 -3.394 1.00 21.21 H new ATOM 0 HB1 ALA A 23 13.239 10.955 -2.515 1.00 5.50 H new ATOM 0 HB2 ALA A 23 12.741 9.652 -3.620 1.00 5.50 H new ATOM 0 HB3 ALA A 23 12.570 9.441 -1.862 1.00 5.50 H new ATOM 374 N ILE A 24 14.980 8.865 -0.229 1.00 71.42 N ATOM 375 CA ILE A 24 15.556 9.106 1.088 1.00 44.44 C ATOM 376 C ILE A 24 16.922 8.440 1.221 1.00 54.23 C ATOM 377 O ILE A 24 17.792 8.924 1.943 1.00 0.44 O ATOM 378 CB ILE A 24 14.635 8.591 2.209 1.00 52.31 C ATOM 379 CG1 ILE A 24 14.553 7.064 2.170 1.00 33.11 C ATOM 380 CG2 ILE A 24 13.249 9.205 2.079 1.00 12.11 C ATOM 381 CD1 ILE A 24 13.670 6.479 3.250 1.00 73.32 C ATOM 0 H ILE A 24 14.361 8.056 -0.276 1.00 71.42 H new ATOM 0 HA ILE A 24 15.669 10.185 1.190 1.00 44.44 H new ATOM 0 HB ILE A 24 15.055 8.889 3.170 1.00 52.31 H new ATOM 0 HG12 ILE A 24 14.176 6.753 1.196 1.00 33.11 H new ATOM 0 HG13 ILE A 24 15.557 6.652 2.270 1.00 33.11 H new ATOM 0 HG21 ILE A 24 12.609 8.831 2.878 1.00 12.11 H new ATOM 0 HG22 ILE A 24 13.324 10.290 2.151 1.00 12.11 H new ATOM 0 HG23 ILE A 24 12.820 8.934 1.114 1.00 12.11 H new ATOM 0 HD11 ILE A 24 13.659 5.393 3.162 1.00 73.32 H new ATOM 0 HD12 ILE A 24 14.058 6.760 4.229 1.00 73.32 H new ATOM 0 HD13 ILE A 24 12.656 6.863 3.138 1.00 73.32 H new ATOM 393 N ALA A 25 17.102 7.327 0.517 1.00 10.30 N ATOM 394 CA ALA A 25 18.363 6.596 0.553 1.00 14.43 C ATOM 395 C ALA A 25 19.493 7.422 -0.051 1.00 5.13 C ATOM 396 O ALA A 25 20.632 7.366 0.414 1.00 22.15 O ATOM 397 CB ALA A 25 18.225 5.270 -0.180 1.00 0.33 C ATOM 0 H ALA A 25 16.391 6.912 -0.085 1.00 10.30 H new ATOM 0 HA ALA A 25 18.611 6.398 1.596 1.00 14.43 H new ATOM 0 HB1 ALA A 25 19.174 4.735 -0.145 1.00 0.33 H new ATOM 0 HB2 ALA A 25 17.451 4.669 0.298 1.00 0.33 H new ATOM 0 HB3 ALA A 25 17.951 5.455 -1.219 1.00 0.33 H new ATOM 403 N ILE A 26 19.172 8.187 -1.089 1.00 23.23 N ATOM 404 CA ILE A 26 20.162 9.024 -1.755 1.00 71.03 C ATOM 405 C ILE A 26 20.241 10.403 -1.109 1.00 30.34 C ATOM 406 O ILE A 26 21.309 11.011 -1.052 1.00 50.51 O ATOM 407 CB ILE A 26 19.842 9.189 -3.253 1.00 3.42 C ATOM 408 CG1 ILE A 26 19.797 7.824 -3.941 1.00 22.51 C ATOM 409 CG2 ILE A 26 20.873 10.090 -3.918 1.00 34.21 C ATOM 410 CD1 ILE A 26 19.269 7.878 -5.357 1.00 62.44 C ATOM 0 H ILE A 26 18.234 8.244 -1.487 1.00 23.23 H new ATOM 0 HA ILE A 26 21.123 8.521 -1.649 1.00 71.03 H new ATOM 0 HB ILE A 26 18.862 9.656 -3.351 1.00 3.42 H new ATOM 0 HG12 ILE A 26 20.800 7.399 -3.952 1.00 22.51 H new ATOM 0 HG13 ILE A 26 19.172 7.151 -3.354 1.00 22.51 H new ATOM 0 HG21 ILE A 26 20.634 10.197 -4.976 1.00 34.21 H new ATOM 0 HG22 ILE A 26 20.860 11.070 -3.442 1.00 34.21 H new ATOM 0 HG23 ILE A 26 21.864 9.648 -3.813 1.00 34.21 H new ATOM 0 HD11 ILE A 26 19.265 6.874 -5.782 1.00 62.44 H new ATOM 0 HD12 ILE A 26 18.253 8.274 -5.352 1.00 62.44 H new ATOM 0 HD13 ILE A 26 19.907 8.525 -5.959 1.00 62.44 H new ATOM 422 N GLN A 27 19.104 10.888 -0.621 1.00 33.42 N ATOM 423 CA GLN A 27 19.045 12.194 0.023 1.00 10.34 C ATOM 424 C GLN A 27 20.040 12.278 1.177 1.00 74.05 C ATOM 425 O GLN A 27 20.495 13.362 1.539 1.00 24.41 O ATOM 426 CB GLN A 27 17.630 12.472 0.534 1.00 71.33 C ATOM 427 CG GLN A 27 17.543 13.669 1.467 1.00 64.41 C ATOM 428 CD GLN A 27 18.110 14.932 0.850 1.00 52.13 C ATOM 429 OE1 GLN A 27 17.947 15.180 -0.346 1.00 24.45 O ATOM 430 NE2 GLN A 27 18.779 15.740 1.663 1.00 4.05 N ATOM 0 H GLN A 27 18.211 10.396 -0.660 1.00 33.42 H new ATOM 0 HA GLN A 27 19.311 12.948 -0.718 1.00 10.34 H new ATOM 0 HB2 GLN A 27 16.971 12.638 -0.318 1.00 71.33 H new ATOM 0 HB3 GLN A 27 17.261 11.589 1.055 1.00 71.33 H new ATOM 0 HG2 GLN A 27 16.501 13.838 1.739 1.00 64.41 H new ATOM 0 HG3 GLN A 27 18.081 13.446 2.389 1.00 64.41 H new ATOM 0 HE21 GLN A 27 18.890 15.496 2.647 1.00 4.05 H new ATOM 0 HE22 GLN A 27 19.182 16.605 1.304 1.00 4.05 H new ATOM 439 N GLY A 28 20.372 11.125 1.750 1.00 51.21 N ATOM 440 CA GLY A 28 21.310 11.090 2.857 1.00 41.54 C ATOM 441 C GLY A 28 22.387 10.040 2.671 1.00 42.21 C ATOM 442 O GLY A 28 22.916 9.504 3.644 1.00 51.31 O ATOM 0 H GLY A 28 20.008 10.215 1.467 1.00 51.21 H new ATOM 0 HA2 GLY A 28 21.776 12.069 2.965 1.00 41.54 H new ATOM 0 HA3 GLY A 28 20.769 10.891 3.782 1.00 41.54 H new ATOM 446 N GLY A 29 22.713 9.744 1.416 1.00 34.32 N ATOM 447 CA GLY A 29 23.731 8.750 1.129 1.00 53.21 C ATOM 448 C GLY A 29 24.977 9.358 0.516 1.00 72.44 C ATOM 449 O GLY A 29 25.178 10.572 0.541 1.00 64.12 O ATOM 0 H GLY A 29 22.290 10.175 0.594 1.00 34.32 H new ATOM 0 HA2 GLY A 29 23.998 8.232 2.050 1.00 53.21 H new ATOM 0 HA3 GLY A 29 23.323 8.002 0.449 1.00 53.21 H new ATOM 453 N PRO A 30 25.840 8.501 -0.050 1.00 4.21 N ATOM 454 CA PRO A 30 27.089 8.938 -0.682 1.00 31.20 C ATOM 455 C PRO A 30 26.846 9.702 -1.979 1.00 33.01 C ATOM 456 O PRO A 30 27.743 10.369 -2.495 1.00 33.11 O ATOM 457 CB PRO A 30 27.822 7.624 -0.965 1.00 13.02 C ATOM 458 CG PRO A 30 26.742 6.603 -1.069 1.00 70.14 C ATOM 459 CD PRO A 30 25.664 7.041 -0.116 1.00 63.34 C ATOM 0 HA PRO A 30 27.648 9.626 -0.047 1.00 31.20 H new ATOM 0 HB2 PRO A 30 28.400 7.684 -1.887 1.00 13.02 H new ATOM 0 HB3 PRO A 30 28.521 7.381 -0.165 1.00 13.02 H new ATOM 0 HG2 PRO A 30 26.360 6.541 -2.088 1.00 70.14 H new ATOM 0 HG3 PRO A 30 27.115 5.613 -0.808 1.00 70.14 H new ATOM 0 HD2 PRO A 30 24.672 6.772 -0.480 1.00 63.34 H new ATOM 0 HD3 PRO A 30 25.781 6.577 0.864 1.00 63.34 H new ATOM 467 N ARG A 31 25.628 9.601 -2.501 1.00 34.45 N ATOM 468 CA ARG A 31 25.267 10.282 -3.738 1.00 62.00 C ATOM 469 C ARG A 31 26.103 9.766 -4.906 1.00 11.21 C ATOM 470 O ARG A 31 25.993 8.603 -5.294 1.00 41.14 O ATOM 471 CB ARG A 31 25.459 11.792 -3.588 1.00 14.30 C ATOM 472 CG ARG A 31 24.687 12.609 -4.612 1.00 65.33 C ATOM 473 CD ARG A 31 25.624 13.327 -5.571 1.00 12.40 C ATOM 474 NE ARG A 31 25.901 12.533 -6.764 1.00 72.45 N ATOM 475 CZ ARG A 31 26.511 13.013 -7.842 1.00 3.10 C ATOM 476 NH1 ARG A 31 26.907 14.278 -7.875 1.00 52.12 N ATOM 477 NH2 ARG A 31 26.728 12.227 -8.889 1.00 52.31 N ATOM 0 H ARG A 31 24.874 9.054 -2.086 1.00 34.45 H new ATOM 0 HA ARG A 31 24.217 10.075 -3.945 1.00 62.00 H new ATOM 0 HB2 ARG A 31 25.148 12.092 -2.587 1.00 14.30 H new ATOM 0 HB3 ARG A 31 26.520 12.025 -3.675 1.00 14.30 H new ATOM 0 HG2 ARG A 31 24.021 11.955 -5.174 1.00 65.33 H new ATOM 0 HG3 ARG A 31 24.060 13.338 -4.099 1.00 65.33 H new ATOM 0 HD2 ARG A 31 25.182 14.279 -5.864 1.00 12.40 H new ATOM 0 HD3 ARG A 31 26.560 13.554 -5.061 1.00 12.40 H new ATOM 0 HE ARG A 31 25.610 11.555 -6.770 1.00 72.45 H new ATOM 0 HH11 ARG A 31 26.743 14.885 -7.072 1.00 52.12 H new ATOM 0 HH12 ARG A 31 27.375 14.644 -8.704 1.00 52.12 H new ATOM 0 HH21 ARG A 31 26.426 11.253 -8.867 1.00 52.31 H new ATOM 0 HH22 ARG A 31 27.196 12.597 -9.716 1.00 52.31 H new TER 491 ARG A 31