USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -133:sc= 0.322 (180deg=0.00453) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.128 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 87:sc= 0.106 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.132 0.063 -2.426 1.00 0.00 N ATOM 2 CA THR A 1 -8.596 1.438 -2.645 1.00 0.00 C ATOM 3 C THR A 1 -7.432 1.736 -1.702 1.00 0.00 C ATOM 4 O THR A 1 -7.385 1.222 -0.584 1.00 0.00 O ATOM 5 CB THR A 1 -9.723 2.458 -2.426 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.658 1.987 -1.470 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.485 2.789 -3.692 1.00 0.00 C ATOM 0 H1 THR A 1 -9.250 -0.414 -3.343 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.468 -0.479 -1.837 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.052 0.122 -1.945 1.00 0.00 H new ATOM 0 HA THR A 1 -8.223 1.508 -3.667 1.00 0.00 H new ATOM 0 HB THR A 1 -9.225 3.361 -2.073 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.365 2.655 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.266 3.515 -3.467 1.00 0.00 H new ATOM 0 HG22 THR A 1 -9.801 3.209 -4.429 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.937 1.882 -4.092 1.00 0.00 H new ATOM 17 N PRO A 2 -6.472 2.578 -2.142 1.00 0.00 N ATOM 18 CA PRO A 2 -5.300 2.947 -1.336 1.00 0.00 C ATOM 19 C PRO A 2 -5.579 4.073 -0.341 1.00 0.00 C ATOM 20 O PRO A 2 -4.747 4.961 -0.142 1.00 0.00 O ATOM 21 CB PRO A 2 -4.302 3.395 -2.402 1.00 0.00 C ATOM 22 CG PRO A 2 -5.146 3.993 -3.477 1.00 0.00 C ATOM 23 CD PRO A 2 -6.452 3.238 -3.465 1.00 0.00 C ATOM 0 HA PRO A 2 -4.955 2.125 -0.708 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.594 4.122 -2.003 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.718 2.554 -2.777 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.310 5.055 -3.296 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.657 3.907 -4.447 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.302 3.909 -3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.500 2.510 -4.275 1.00 0.00 H new ATOM 31 N TYR A 3 -6.743 4.015 0.297 1.00 0.00 N ATOM 32 CA TYR A 3 -7.122 5.010 1.289 1.00 0.00 C ATOM 33 C TYR A 3 -6.735 4.525 2.684 1.00 0.00 C ATOM 34 O TYR A 3 -5.946 5.173 3.372 1.00 0.00 O ATOM 35 CB TYR A 3 -8.624 5.291 1.220 1.00 0.00 C ATOM 36 CG TYR A 3 -8.959 6.719 0.848 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.980 7.128 -0.480 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.255 7.659 1.828 1.00 0.00 C ATOM 39 CE1 TYR A 3 -9.285 8.432 -0.820 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.563 8.965 1.495 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.577 9.346 0.169 1.00 0.00 C ATOM 42 OH TYR A 3 -9.882 10.646 -0.167 1.00 0.00 O ATOM 0 H TYR A 3 -7.441 3.287 0.143 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.591 5.938 1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.077 4.619 0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.072 5.062 2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.754 6.415 -1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.244 7.364 2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.295 8.734 -1.857 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.791 9.683 2.269 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.064 11.160 0.647 1.00 0.00 H new ATOM 52 N PRO A 4 -7.278 3.366 3.119 1.00 0.00 N ATOM 53 CA PRO A 4 -6.985 2.793 4.423 1.00 0.00 C ATOM 54 C PRO A 4 -5.857 1.753 4.390 1.00 0.00 C ATOM 55 O PRO A 4 -5.655 1.030 5.367 1.00 0.00 O ATOM 56 CB PRO A 4 -8.313 2.129 4.771 1.00 0.00 C ATOM 57 CG PRO A 4 -8.858 1.655 3.459 1.00 0.00 C ATOM 58 CD PRO A 4 -8.228 2.511 2.380 1.00 0.00 C ATOM 0 HA PRO A 4 -6.636 3.538 5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.171 1.299 5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.993 2.832 5.251 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.623 0.602 3.302 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.944 1.746 3.438 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.720 1.902 1.632 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.975 3.105 1.854 1.00 0.00 H new ATOM 66 N VAL A 5 -5.121 1.671 3.272 1.00 0.00 N ATOM 67 CA VAL A 5 -4.030 0.705 3.161 1.00 0.00 C ATOM 68 C VAL A 5 -2.692 1.363 3.479 1.00 0.00 C ATOM 69 O VAL A 5 -2.113 2.058 2.644 1.00 0.00 O ATOM 70 CB VAL A 5 -3.957 0.039 1.764 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.815 -1.470 1.901 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.175 0.386 0.916 1.00 0.00 C ATOM 0 H VAL A 5 -5.261 2.254 2.447 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.240 -0.078 3.890 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.076 0.430 1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.765 -1.922 0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.903 -1.701 2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.675 -1.869 2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.091 -0.098 -0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.078 0.038 1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.228 1.466 0.781 1.00 0.00 H new ATOM 82 N ASN A 6 -2.213 1.135 4.697 1.00 0.00 N ATOM 83 CA ASN A 6 -0.939 1.697 5.146 1.00 0.00 C ATOM 84 C ASN A 6 0.213 0.744 4.836 1.00 0.00 C ATOM 85 O ASN A 6 -0.007 -0.434 4.544 1.00 0.00 O ATOM 86 CB ASN A 6 -0.974 2.002 6.650 1.00 0.00 C ATOM 87 CG ASN A 6 -1.499 0.841 7.480 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.648 0.854 7.922 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.663 -0.169 7.698 1.00 0.00 N ATOM 0 H ASN A 6 -2.688 0.563 5.395 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.779 2.629 4.605 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.031 2.257 6.987 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.600 2.877 6.823 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.966 -0.972 8.249 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.282 -0.141 7.314 1.00 0.00 H new ATOM 96 N CYS A 7 1.443 1.256 4.913 1.00 0.00 N ATOM 97 CA CYS A 7 2.630 0.431 4.646 1.00 0.00 C ATOM 98 C CYS A 7 3.930 1.215 4.821 1.00 0.00 C ATOM 99 O CYS A 7 3.924 2.434 5.013 1.00 0.00 O ATOM 100 CB CYS A 7 2.599 -0.146 3.220 1.00 0.00 C ATOM 101 SG CYS A 7 2.276 1.087 1.916 1.00 0.00 S ATOM 0 H CYS A 7 1.646 2.226 5.155 1.00 0.00 H new ATOM 0 HA CYS A 7 2.603 -0.378 5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.554 -0.631 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.832 -0.919 3.170 1.00 0.00 H new ATOM 106 N LYS A 8 5.043 0.489 4.718 1.00 0.00 N ATOM 107 CA LYS A 8 6.377 1.069 4.820 1.00 0.00 C ATOM 108 C LYS A 8 7.137 0.813 3.516 1.00 0.00 C ATOM 109 O LYS A 8 7.707 1.733 2.930 1.00 0.00 O ATOM 110 CB LYS A 8 7.129 0.476 6.014 1.00 0.00 C ATOM 111 CG LYS A 8 6.421 0.695 7.346 1.00 0.00 C ATOM 112 CD LYS A 8 7.319 1.390 8.360 1.00 0.00 C ATOM 113 CE LYS A 8 7.556 2.851 7.994 1.00 0.00 C ATOM 114 NZ LYS A 8 7.605 3.733 9.196 1.00 0.00 N ATOM 0 H LYS A 8 5.042 -0.519 4.561 1.00 0.00 H new ATOM 0 HA LYS A 8 6.295 2.144 4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.263 -0.594 5.854 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.124 0.918 6.063 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.524 1.293 7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.097 -0.265 7.747 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.865 1.332 9.349 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.275 0.869 8.417 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.493 2.938 7.443 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.762 3.190 7.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.768 4.716 8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.702 3.671 9.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.379 3.427 9.820 1.00 0.00 H new ATOM 128 N THR A 9 7.107 -0.444 3.057 1.00 0.00 N ATOM 129 CA THR A 9 7.754 -0.840 1.807 1.00 0.00 C ATOM 130 C THR A 9 6.689 -1.235 0.768 1.00 0.00 C ATOM 131 O THR A 9 5.491 -1.141 1.041 1.00 0.00 O ATOM 132 CB THR A 9 8.738 -1.998 2.046 1.00 0.00 C ATOM 133 OG1 THR A 9 9.288 -1.939 3.352 1.00 0.00 O ATOM 134 CG2 THR A 9 9.898 -2.006 1.076 1.00 0.00 C ATOM 0 H THR A 9 6.636 -1.209 3.540 1.00 0.00 H new ATOM 0 HA THR A 9 8.322 0.007 1.422 1.00 0.00 H new ATOM 0 HB THR A 9 8.147 -2.903 1.904 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.692 -2.400 3.979 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.554 -2.848 1.300 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.520 -2.101 0.058 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.457 -1.075 1.170 1.00 0.00 H new ATOM 142 N ASP A 10 7.126 -1.656 -0.424 1.00 0.00 N ATOM 143 CA ASP A 10 6.201 -2.039 -1.500 1.00 0.00 C ATOM 144 C ASP A 10 5.268 -3.184 -1.085 1.00 0.00 C ATOM 145 O ASP A 10 4.045 -3.028 -1.081 1.00 0.00 O ATOM 146 CB ASP A 10 6.978 -2.440 -2.762 1.00 0.00 C ATOM 147 CG ASP A 10 7.636 -1.257 -3.451 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.909 -0.332 -3.871 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.879 -1.260 -3.575 1.00 0.00 O ATOM 0 H ASP A 10 8.112 -1.741 -0.669 1.00 0.00 H new ATOM 0 HA ASP A 10 5.584 -1.165 -1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.742 -3.170 -2.496 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.299 -2.929 -3.460 1.00 0.00 H new ATOM 154 N ARG A 11 5.852 -4.338 -0.750 1.00 0.00 N ATOM 155 CA ARG A 11 5.076 -5.523 -0.350 1.00 0.00 C ATOM 156 C ARG A 11 4.384 -5.364 1.012 1.00 0.00 C ATOM 157 O ARG A 11 3.687 -6.275 1.463 1.00 0.00 O ATOM 158 CB ARG A 11 5.972 -6.766 -0.322 1.00 0.00 C ATOM 159 CG ARG A 11 7.309 -6.561 0.377 1.00 0.00 C ATOM 160 CD ARG A 11 7.607 -7.683 1.362 1.00 0.00 C ATOM 161 NE ARG A 11 8.366 -8.772 0.743 1.00 0.00 N ATOM 162 CZ ARG A 11 7.820 -9.890 0.250 1.00 0.00 C ATOM 163 NH1 ARG A 11 6.503 -10.087 0.302 1.00 0.00 N ATOM 164 NH2 ARG A 11 8.598 -10.820 -0.295 1.00 0.00 N ATOM 0 H ARG A 11 6.862 -4.480 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 11 4.293 -5.638 -1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.436 -7.574 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.157 -7.089 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.104 -6.509 -0.367 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.302 -5.607 0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.169 -7.284 2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.670 -8.074 1.759 1.00 0.00 H new ATOM 0 HE ARG A 11 9.379 -8.672 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.898 -9.381 0.721 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.100 -10.944 -0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.608 -10.680 -0.336 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.185 -11.673 -0.672 1.00 0.00 H new ATOM 178 N ASP A 12 4.547 -4.207 1.653 1.00 0.00 N ATOM 179 CA ASP A 12 3.910 -3.957 2.945 1.00 0.00 C ATOM 180 C ASP A 12 2.432 -3.685 2.737 1.00 0.00 C ATOM 181 O ASP A 12 1.600 -4.009 3.585 1.00 0.00 O ATOM 182 CB ASP A 12 4.565 -2.778 3.664 1.00 0.00 C ATOM 183 CG ASP A 12 5.671 -3.214 4.605 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.777 -3.524 4.117 1.00 0.00 O ATOM 185 OD2 ASP A 12 5.429 -3.238 5.831 1.00 0.00 O ATOM 0 H ASP A 12 5.111 -3.433 1.302 1.00 0.00 H new ATOM 0 HA ASP A 12 4.035 -4.842 3.569 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.972 -2.087 2.926 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.807 -2.233 4.227 1.00 0.00 H new ATOM 190 N CYS A 13 2.113 -3.109 1.582 1.00 0.00 N ATOM 191 CA CYS A 13 0.739 -2.816 1.229 1.00 0.00 C ATOM 192 C CYS A 13 0.121 -3.986 0.461 1.00 0.00 C ATOM 193 O CYS A 13 -0.848 -3.806 -0.278 1.00 0.00 O ATOM 194 CB CYS A 13 0.675 -1.538 0.391 1.00 0.00 C ATOM 195 SG CYS A 13 -0.616 -0.371 0.918 1.00 0.00 S ATOM 0 H CYS A 13 2.796 -2.837 0.875 1.00 0.00 H new ATOM 0 HA CYS A 13 0.168 -2.667 2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.642 -1.038 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.503 -1.807 -0.651 1.00 0.00 H new ATOM 200 N VAL A 14 0.682 -5.194 0.647 1.00 0.00 N ATOM 201 CA VAL A 14 0.180 -6.393 -0.022 1.00 0.00 C ATOM 202 C VAL A 14 -1.331 -6.552 0.176 1.00 0.00 C ATOM 203 O VAL A 14 -2.016 -7.125 -0.673 1.00 0.00 O ATOM 204 CB VAL A 14 0.915 -7.661 0.472 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.371 -8.124 1.816 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.827 -8.767 -0.570 1.00 0.00 C ATOM 0 H VAL A 14 1.483 -5.359 1.256 1.00 0.00 H new ATOM 0 HA VAL A 14 0.377 -6.271 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 14 1.966 -7.412 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.907 -9.017 2.137 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.506 -7.334 2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.690 -8.353 1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.349 -9.652 -0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.219 -9.013 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.288 -8.430 -1.498 1.00 0.00 H new ATOM 216 N MET A 15 -1.847 -6.018 1.290 1.00 0.00 N ATOM 217 CA MET A 15 -3.281 -6.073 1.582 1.00 0.00 C ATOM 218 C MET A 15 -4.084 -5.453 0.434 1.00 0.00 C ATOM 219 O MET A 15 -5.247 -5.800 0.219 1.00 0.00 O ATOM 220 CB MET A 15 -3.594 -5.341 2.894 1.00 0.00 C ATOM 221 CG MET A 15 -2.814 -5.863 4.091 1.00 0.00 C ATOM 222 SD MET A 15 -3.583 -7.308 4.847 1.00 0.00 S ATOM 223 CE MET A 15 -2.213 -7.964 5.796 1.00 0.00 C ATOM 0 H MET A 15 -1.292 -5.544 2.002 1.00 0.00 H new ATOM 0 HA MET A 15 -3.567 -7.119 1.689 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.379 -4.280 2.767 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.661 -5.428 3.102 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.802 -6.118 3.777 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.727 -5.072 4.836 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.533 -8.863 6.322 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.390 -8.210 5.125 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.881 -7.219 6.519 1.00 0.00 H new ATOM 233 N CYS A 16 -3.446 -4.541 -0.310 1.00 0.00 N ATOM 234 CA CYS A 16 -4.080 -3.878 -1.444 1.00 0.00 C ATOM 235 C CYS A 16 -3.971 -4.742 -2.704 1.00 0.00 C ATOM 236 O CYS A 16 -4.949 -4.903 -3.436 1.00 0.00 O ATOM 237 CB CYS A 16 -3.429 -2.511 -1.687 1.00 0.00 C ATOM 238 SG CYS A 16 -4.496 -1.317 -2.562 1.00 0.00 S ATOM 0 H CYS A 16 -2.484 -4.247 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.135 -3.734 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.137 -2.085 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.515 -2.654 -2.263 1.00 0.00 H new ATOM 243 N GLY A 17 -2.781 -5.301 -2.952 1.00 0.00 N ATOM 244 CA GLY A 17 -2.591 -6.142 -4.128 1.00 0.00 C ATOM 245 C GLY A 17 -1.235 -6.836 -4.164 1.00 0.00 C ATOM 246 O GLY A 17 -0.493 -6.826 -3.179 1.00 0.00 O ATOM 0 H GLY A 17 -1.954 -5.187 -2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.377 -6.896 -4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.702 -5.531 -5.024 1.00 0.00 H new ATOM 250 N LEU A 18 -0.917 -7.433 -5.314 1.00 0.00 N ATOM 251 CA LEU A 18 0.348 -8.133 -5.512 1.00 0.00 C ATOM 252 C LEU A 18 1.407 -7.191 -6.077 1.00 0.00 C ATOM 253 O LEU A 18 1.633 -7.137 -7.288 1.00 0.00 O ATOM 254 CB LEU A 18 0.159 -9.337 -6.436 1.00 0.00 C ATOM 255 CG LEU A 18 -0.593 -10.520 -5.817 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.733 -10.965 -6.722 1.00 0.00 C ATOM 257 CD2 LEU A 18 0.363 -11.676 -5.547 1.00 0.00 C ATOM 0 H LEU A 18 -1.529 -7.444 -6.130 1.00 0.00 H new ATOM 0 HA LEU A 18 0.691 -8.492 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.378 -9.011 -7.327 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.140 -9.681 -6.764 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.020 -10.198 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.254 -11.806 -6.264 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.430 -10.139 -6.862 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.332 -11.269 -7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.187 -12.508 -5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.819 -11.997 -6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.141 -11.351 -4.857 1.00 0.00 H new ATOM 269 N GLY A 19 2.037 -6.442 -5.184 1.00 0.00 N ATOM 270 CA GLY A 19 3.063 -5.488 -5.582 1.00 0.00 C ATOM 271 C GLY A 19 2.522 -4.074 -5.610 1.00 0.00 C ATOM 272 O GLY A 19 2.111 -3.582 -6.662 1.00 0.00 O ATOM 0 H GLY A 19 1.857 -6.476 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.903 -5.544 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.445 -5.753 -6.568 1.00 0.00 H new ATOM 276 N ILE A 20 2.485 -3.436 -4.442 1.00 0.00 N ATOM 277 CA ILE A 20 1.948 -2.087 -4.317 1.00 0.00 C ATOM 278 C ILE A 20 3.029 -1.062 -4.002 1.00 0.00 C ATOM 279 O ILE A 20 3.996 -1.359 -3.303 1.00 0.00 O ATOM 280 CB ILE A 20 0.884 -2.029 -3.199 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.218 -3.392 -3.012 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.152 -0.953 -3.494 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.296 -3.997 -4.302 1.00 0.00 C ATOM 0 H ILE A 20 2.823 -3.836 -3.566 1.00 0.00 H new ATOM 0 HA ILE A 20 1.503 -1.842 -5.281 1.00 0.00 H new ATOM 0 HB ILE A 20 1.385 -1.768 -2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.934 -4.078 -2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.612 -3.289 -2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.891 -0.930 -2.693 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.340 0.017 -3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.648 -1.175 -4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.756 -4.963 -4.093 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.036 -3.331 -4.747 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.533 -4.133 -4.996 1.00 0.00 H new ATOM 295 N SER A 21 2.832 0.158 -4.495 1.00 0.00 N ATOM 296 CA SER A 21 3.765 1.244 -4.234 1.00 0.00 C ATOM 297 C SER A 21 3.342 1.964 -2.959 1.00 0.00 C ATOM 298 O SER A 21 2.170 2.311 -2.798 1.00 0.00 O ATOM 299 CB SER A 21 3.807 2.223 -5.412 1.00 0.00 C ATOM 300 OG SER A 21 4.065 1.547 -6.631 1.00 0.00 O ATOM 0 H SER A 21 2.035 0.416 -5.076 1.00 0.00 H new ATOM 0 HA SER A 21 4.767 0.834 -4.109 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.857 2.754 -5.481 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.579 2.972 -5.238 1.00 0.00 H new ATOM 0 HG SER A 21 4.085 2.195 -7.366 1.00 0.00 H new ATOM 306 N CYS A 22 4.281 2.161 -2.042 1.00 0.00 N ATOM 307 CA CYS A 22 3.969 2.813 -0.774 1.00 0.00 C ATOM 308 C CYS A 22 4.314 4.302 -0.796 1.00 0.00 C ATOM 309 O CYS A 22 5.430 4.691 -1.143 1.00 0.00 O ATOM 310 CB CYS A 22 4.699 2.119 0.380 1.00 0.00 C ATOM 311 SG CYS A 22 3.888 2.322 2.001 1.00 0.00 S ATOM 0 H CYS A 22 5.256 1.882 -2.149 1.00 0.00 H new ATOM 0 HA CYS A 22 2.893 2.726 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.781 1.055 0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.714 2.511 0.442 1.00 0.00 H new ATOM 316 N LYS A 23 3.344 5.118 -0.387 1.00 0.00 N ATOM 317 CA LYS A 23 3.515 6.565 -0.311 1.00 0.00 C ATOM 318 C LYS A 23 3.916 6.944 1.113 1.00 0.00 C ATOM 319 O LYS A 23 4.438 6.103 1.840 1.00 0.00 O ATOM 320 CB LYS A 23 2.217 7.278 -0.729 1.00 0.00 C ATOM 321 CG LYS A 23 1.109 7.215 0.315 1.00 0.00 C ATOM 322 CD LYS A 23 -0.264 7.374 -0.318 1.00 0.00 C ATOM 323 CE LYS A 23 -0.944 8.662 0.124 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.721 9.288 -0.981 1.00 0.00 N ATOM 0 H LYS A 23 2.420 4.794 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 23 4.301 6.881 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.442 8.323 -0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.854 6.834 -1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.159 6.263 0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.262 7.999 1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.167 7.368 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.889 6.522 -0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.609 8.452 0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.192 9.365 0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.168 10.162 -0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.083 9.512 -1.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.456 8.628 -1.306 1.00 0.00 H new ATOM 338 N ASN A 24 3.670 8.200 1.495 1.00 0.00 N ATOM 339 CA ASN A 24 3.999 8.713 2.827 1.00 0.00 C ATOM 340 C ASN A 24 3.340 7.883 3.937 1.00 0.00 C ATOM 341 O ASN A 24 2.467 8.362 4.664 1.00 0.00 O ATOM 342 CB ASN A 24 3.584 10.185 2.944 1.00 0.00 C ATOM 343 CG ASN A 24 4.571 11.006 3.755 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.708 11.220 3.335 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.143 11.472 4.924 1.00 0.00 N ATOM 0 H ASN A 24 3.235 8.893 0.886 1.00 0.00 H new ATOM 0 HA ASN A 24 5.078 8.633 2.955 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.494 10.614 1.946 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.599 10.246 3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.765 12.030 5.509 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.193 11.272 5.236 1.00 0.00 H new ATOM 352 N GLY A 25 3.768 6.632 4.040 1.00 0.00 N ATOM 353 CA GLY A 25 3.239 5.715 5.033 1.00 0.00 C ATOM 354 C GLY A 25 1.914 5.088 4.622 1.00 0.00 C ATOM 355 O GLY A 25 1.202 4.543 5.467 1.00 0.00 O ATOM 0 H GLY A 25 4.488 6.229 3.440 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.968 4.925 5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.106 6.247 5.975 1.00 0.00 H new ATOM 359 N TYR A 26 1.572 5.157 3.328 1.00 0.00 N ATOM 360 CA TYR A 26 0.306 4.584 2.858 1.00 0.00 C ATOM 361 C TYR A 26 0.418 3.984 1.456 1.00 0.00 C ATOM 362 O TYR A 26 1.504 3.898 0.891 1.00 0.00 O ATOM 363 CB TYR A 26 -0.799 5.648 2.893 1.00 0.00 C ATOM 364 CG TYR A 26 -1.191 6.054 4.295 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.810 5.149 5.148 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.939 7.336 4.765 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.165 5.510 6.430 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.292 7.704 6.048 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.904 6.787 6.878 1.00 0.00 C ATOM 370 OH TYR A 26 -2.260 7.150 8.155 1.00 0.00 O ATOM 0 H TYR A 26 2.141 5.594 2.603 1.00 0.00 H new ATOM 0 HA TYR A 26 0.051 3.768 3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.463 6.530 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.678 5.267 2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.016 4.147 4.801 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.460 8.056 4.118 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.646 4.795 7.081 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.090 8.705 6.400 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.005 8.083 8.313 1.00 0.00 H new ATOM 380 N CYS A 27 -0.724 3.553 0.912 1.00 0.00 N ATOM 381 CA CYS A 27 -0.773 2.940 -0.414 1.00 0.00 C ATOM 382 C CYS A 27 -0.919 3.985 -1.516 1.00 0.00 C ATOM 383 O CYS A 27 -1.686 4.940 -1.386 1.00 0.00 O ATOM 384 CB CYS A 27 -1.943 1.955 -0.490 1.00 0.00 C ATOM 385 SG CYS A 27 -1.451 0.236 -0.827 1.00 0.00 S ATOM 0 H CYS A 27 -1.631 3.619 1.375 1.00 0.00 H new ATOM 0 HA CYS A 27 0.169 2.414 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.491 1.986 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.630 2.284 -1.270 1.00 0.00 H new ATOM 390 N GLN A 28 -0.191 3.778 -2.610 1.00 0.00 N ATOM 391 CA GLN A 28 -0.242 4.679 -3.759 1.00 0.00 C ATOM 392 C GLN A 28 -1.317 4.224 -4.749 1.00 0.00 C ATOM 393 O GLN A 28 -2.083 5.037 -5.266 1.00 0.00 O ATOM 394 CB GLN A 28 1.118 4.723 -4.459 1.00 0.00 C ATOM 395 CG GLN A 28 1.992 5.894 -4.038 1.00 0.00 C ATOM 396 CD GLN A 28 3.145 6.131 -4.996 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.018 6.883 -5.962 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.279 5.488 -4.734 1.00 0.00 N ATOM 0 H GLN A 28 0.445 2.989 -2.726 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.492 5.678 -3.400 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.650 3.794 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.959 4.770 -5.536 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.382 6.795 -3.978 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.386 5.709 -3.039 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.341 4.874 -3.922 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.087 5.609 -5.345 1.00 0.00 H new ATOM 407 N GLY A 29 -1.354 2.913 -5.006 1.00 0.00 N ATOM 408 CA GLY A 29 -2.318 2.347 -5.934 1.00 0.00 C ATOM 409 C GLY A 29 -1.940 0.933 -6.338 1.00 0.00 C ATOM 410 O GLY A 29 -0.999 0.734 -7.107 1.00 0.00 O ATOM 0 H GLY A 29 -0.726 2.231 -4.582 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.307 2.343 -5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.381 2.975 -6.822 1.00 0.00 H new ATOM 414 N CYS A 30 -2.660 -0.050 -5.799 1.00 0.00 N ATOM 415 CA CYS A 30 -2.386 -1.458 -6.088 1.00 0.00 C ATOM 416 C CYS A 30 -3.014 -1.890 -7.426 1.00 0.00 C ATOM 417 O CYS A 30 -2.788 -1.246 -8.451 1.00 0.00 O ATOM 418 CB CYS A 30 -2.876 -2.332 -4.924 1.00 0.00 C ATOM 419 SG CYS A 30 -4.615 -2.052 -4.452 1.00 0.00 S ATOM 0 H CYS A 30 -3.439 0.103 -5.159 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.309 -1.591 -6.190 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.750 -3.380 -5.195 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.243 -2.148 -4.056 1.00 0.00 H new ATOM 424 N THR A 31 -3.790 -2.982 -7.419 1.00 0.00 N ATOM 425 CA THR A 31 -4.428 -3.485 -8.637 1.00 0.00 C ATOM 426 C THR A 31 -5.883 -3.016 -8.743 1.00 0.00 C ATOM 427 O THR A 31 -6.504 -3.255 -9.800 1.00 0.00 O ATOM 428 CB THR A 31 -4.361 -5.023 -8.682 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.338 -5.609 -7.833 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.011 -5.586 -8.277 1.00 0.00 C ATOM 431 OXT THR A 31 -6.389 -2.413 -7.770 1.00 0.00 O ATOM 0 H THR A 31 -3.989 -3.532 -6.583 1.00 0.00 H new ATOM 0 HA THR A 31 -3.882 -3.080 -9.489 1.00 0.00 H new ATOM 0 HB THR A 31 -4.546 -5.275 -9.726 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.272 -6.585 -7.884 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.039 -6.674 -8.333 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.242 -5.208 -8.951 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.781 -5.281 -7.256 1.00 0.00 H new TER 439 THR A 31