USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 13 THR OG1 : rot -39:sc= 0.862 USER MOD Set 1.2: A 15 THR OG1 : rot -77:sc= 0.0204 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= -0.864 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -7.941 -6.508 -1.393 1.00 0.00 N ATOM 27 CA VAL A 3 -8.140 -6.287 0.034 1.00 0.00 C ATOM 28 C VAL A 3 -7.122 -7.067 0.858 1.00 0.00 C ATOM 29 O VAL A 3 -7.444 -7.597 1.922 1.00 0.00 O ATOM 30 CB VAL A 3 -9.561 -6.694 0.471 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.602 -5.822 -0.213 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.810 -8.166 0.174 1.00 0.00 C ATOM 0 HA VAL A 3 -8.005 -5.220 0.212 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.646 -6.544 1.547 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.598 -6.125 0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.436 -4.779 0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.519 -5.936 -1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.818 -8.435 0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.705 -8.344 -0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.086 -8.774 0.716 1.00 0.00 H new ATOM 42 N ARG A 4 -5.890 -7.122 0.366 1.00 0.00 N ATOM 43 CA ARG A 4 -4.824 -7.838 1.055 1.00 0.00 C ATOM 44 C ARG A 4 -3.536 -7.024 1.075 1.00 0.00 C ATOM 45 O ARG A 4 -3.165 -6.403 0.079 1.00 0.00 O ATOM 46 CB ARG A 4 -4.576 -9.193 0.392 1.00 0.00 C ATOM 47 CG ARG A 4 -5.638 -10.229 0.717 1.00 0.00 C ATOM 48 CD ARG A 4 -5.641 -10.577 2.196 1.00 0.00 C ATOM 49 NE ARG A 4 -6.646 -11.585 2.520 1.00 0.00 N ATOM 50 CZ ARG A 4 -6.760 -12.161 3.715 1.00 0.00 C ATOM 51 NH1 ARG A 4 -5.934 -11.832 4.700 1.00 0.00 N ATOM 52 NH2 ARG A 4 -7.703 -13.069 3.923 1.00 0.00 N ATOM 0 H ARG A 4 -5.605 -6.679 -0.508 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.142 -7.998 2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.531 -9.057 -0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.603 -9.570 0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.618 -9.849 0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.460 -11.130 0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.655 -10.942 2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.830 -9.676 2.780 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.299 -11.864 1.788 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.207 -11.134 4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.027 -12.277 5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.340 -13.325 3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.792 -13.511 4.838 1.00 0.00 H new ATOM 66 N GLN A 5 -2.859 -7.037 2.218 1.00 0.00 N ATOM 67 CA GLN A 5 -1.610 -6.301 2.377 1.00 0.00 C ATOM 68 C GLN A 5 -0.409 -7.230 2.234 1.00 0.00 C ATOM 69 O GLN A 5 -0.554 -8.452 2.221 1.00 0.00 O ATOM 70 CB GLN A 5 -1.574 -5.611 3.741 1.00 0.00 C ATOM 71 CG GLN A 5 -1.608 -6.580 4.912 1.00 0.00 C ATOM 72 CD GLN A 5 -1.593 -5.874 6.253 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.092 -4.757 6.385 1.00 0.00 O ATOM 74 NE2 GLN A 5 -1.017 -6.525 7.258 1.00 0.00 N ATOM 0 H GLN A 5 -3.154 -7.550 3.049 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.558 -5.547 1.592 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.671 -5.004 3.808 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.422 -4.931 3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.503 -7.199 4.841 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.751 -7.251 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.616 -7.450 7.103 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.976 -6.100 8.184 1.00 0.00 H new ATOM 83 N TRP A 6 0.777 -6.640 2.126 1.00 0.00 N ATOM 84 CA TRP A 6 2.006 -7.415 1.988 1.00 0.00 C ATOM 85 C TRP A 6 3.230 -6.512 2.130 1.00 0.00 C ATOM 86 O TRP A 6 3.120 -5.369 2.570 1.00 0.00 O ATOM 87 CB TRP A 6 2.026 -8.137 0.636 1.00 0.00 C ATOM 88 CG TRP A 6 2.220 -7.220 -0.533 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.602 -6.022 -0.746 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.088 -7.428 -1.651 1.00 0.00 C ATOM 91 NE1 TRP A 6 2.034 -5.471 -1.928 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.946 -6.316 -2.503 1.00 0.00 C ATOM 93 CE3 TRP A 6 3.973 -8.448 -2.017 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.658 -6.196 -3.695 1.00 0.00 C ATOM 95 CZ3 TRP A 6 4.678 -8.327 -3.201 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.517 -7.207 -4.026 1.00 0.00 C ATOM 0 H TRP A 6 0.914 -5.629 2.131 1.00 0.00 H new ATOM 0 HA TRP A 6 2.038 -8.160 2.783 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.825 -8.878 0.642 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.089 -8.679 0.510 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.879 -5.572 -0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.726 -4.579 -2.314 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.103 -9.315 -1.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.536 -5.335 -4.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.363 -9.109 -3.494 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.083 -7.140 -4.943 1.00 0.00 H new ATOM 107 N SER A 7 4.394 -7.033 1.755 1.00 0.00 N ATOM 108 CA SER A 7 5.636 -6.274 1.845 1.00 0.00 C ATOM 109 C SER A 7 5.909 -5.512 0.550 1.00 0.00 C ATOM 110 O SER A 7 7.015 -5.558 0.011 1.00 0.00 O ATOM 111 CB SER A 7 6.806 -7.210 2.157 1.00 0.00 C ATOM 112 OG SER A 7 6.609 -7.877 3.391 1.00 0.00 O ATOM 0 H SER A 7 4.503 -7.978 1.386 1.00 0.00 H new ATOM 0 HA SER A 7 5.531 -5.550 2.653 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.913 -7.943 1.357 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.734 -6.639 2.193 1.00 0.00 H new ATOM 0 HG SER A 7 7.369 -8.470 3.567 1.00 0.00 H new ATOM 118 N GLY A 8 4.896 -4.806 0.057 1.00 0.00 N ATOM 119 CA GLY A 8 5.048 -4.044 -1.168 1.00 0.00 C ATOM 120 C GLY A 8 5.032 -2.548 -0.930 1.00 0.00 C ATOM 121 O GLY A 8 5.636 -1.784 -1.685 1.00 0.00 O ATOM 0 H GLY A 8 3.972 -4.748 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.986 -4.321 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.245 -4.307 -1.857 1.00 0.00 H new ATOM 125 N TYR A 9 4.339 -2.128 0.124 1.00 0.00 N ATOM 126 CA TYR A 9 4.244 -0.711 0.464 1.00 0.00 C ATOM 127 C TYR A 9 5.627 -0.104 0.673 1.00 0.00 C ATOM 128 O TYR A 9 6.493 -0.704 1.311 1.00 0.00 O ATOM 129 CB TYR A 9 3.394 -0.524 1.723 1.00 0.00 C ATOM 130 CG TYR A 9 3.339 0.906 2.217 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.514 1.841 1.605 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.112 1.319 3.295 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.461 3.148 2.052 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.066 2.624 3.747 1.00 0.00 C ATOM 135 CZ TYR A 9 3.239 3.534 3.124 1.00 0.00 C ATOM 136 OH TYR A 9 3.189 4.834 3.573 1.00 0.00 O ATOM 0 H TYR A 9 3.835 -2.748 0.758 1.00 0.00 H new ATOM 0 HA TYR A 9 3.766 -0.195 -0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.380 -0.867 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.792 -1.157 2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.904 1.542 0.766 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.759 0.609 3.788 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.814 3.863 1.565 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.675 2.930 4.585 1.00 0.00 H new ATOM 0 HH TYR A 9 3.796 4.941 4.335 1.00 0.00 H new ATOM 146 N ASP A 10 5.826 1.094 0.131 1.00 0.00 N ATOM 147 CA ASP A 10 7.100 1.790 0.262 1.00 0.00 C ATOM 148 C ASP A 10 6.967 2.993 1.194 1.00 0.00 C ATOM 149 O ASP A 10 6.447 4.037 0.798 1.00 0.00 O ATOM 150 CB ASP A 10 7.600 2.248 -1.111 1.00 0.00 C ATOM 151 CG ASP A 10 8.957 2.918 -1.038 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.002 4.151 -0.850 1.00 0.00 O ATOM 153 OD2 ASP A 10 9.977 2.209 -1.171 1.00 0.00 O ATOM 0 H ASP A 10 5.121 1.602 -0.403 1.00 0.00 H new ATOM 0 HA ASP A 10 7.823 1.096 0.691 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.658 1.388 -1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.879 2.941 -1.545 1.00 0.00 H new ATOM 158 N PRO A 11 7.434 2.864 2.448 1.00 0.00 N ATOM 159 CA PRO A 11 7.359 3.951 3.428 1.00 0.00 C ATOM 160 C PRO A 11 8.190 5.151 2.995 1.00 0.00 C ATOM 161 O PRO A 11 7.802 6.301 3.201 1.00 0.00 O ATOM 162 CB PRO A 11 7.939 3.342 4.711 1.00 0.00 C ATOM 163 CG PRO A 11 7.985 1.870 4.485 1.00 0.00 C ATOM 164 CD PRO A 11 8.076 1.663 3.002 1.00 0.00 C ATOM 0 HA PRO A 11 6.340 4.317 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.935 3.736 4.914 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.318 3.585 5.573 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.843 1.428 4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.094 1.389 4.889 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.111 1.573 2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.562 0.753 2.691 1.00 0.00 H new ATOM 172 N ARG A 12 9.338 4.867 2.393 1.00 0.00 N ATOM 173 CA ARG A 12 10.239 5.913 1.920 1.00 0.00 C ATOM 174 C ARG A 12 9.515 6.893 0.999 1.00 0.00 C ATOM 175 O ARG A 12 9.878 8.066 0.921 1.00 0.00 O ATOM 176 CB ARG A 12 11.428 5.290 1.185 1.00 0.00 C ATOM 177 CG ARG A 12 12.245 4.342 2.046 1.00 0.00 C ATOM 178 CD ARG A 12 13.347 3.671 1.243 1.00 0.00 C ATOM 179 NE ARG A 12 12.812 2.826 0.178 1.00 0.00 N ATOM 180 CZ ARG A 12 13.519 1.890 -0.451 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.789 1.675 -0.126 1.00 0.00 N ATOM 182 NH2 ARG A 12 12.955 1.167 -1.410 1.00 0.00 N ATOM 0 H ARG A 12 9.669 3.918 2.220 1.00 0.00 H new ATOM 0 HA ARG A 12 10.599 6.465 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.062 4.751 0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.077 6.086 0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.683 4.892 2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.591 3.582 2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.995 4.433 0.810 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.965 3.068 1.909 1.00 0.00 H new ATOM 0 HE ARG A 12 11.840 2.961 -0.100 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.228 2.229 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.325 0.956 -0.612 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.981 1.329 -1.665 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.496 0.449 -1.893 1.00 0.00 H new ATOM 196 N THR A 13 8.488 6.408 0.304 1.00 0.00 N ATOM 197 CA THR A 13 7.722 7.251 -0.608 1.00 0.00 C ATOM 198 C THR A 13 6.262 7.369 -0.180 1.00 0.00 C ATOM 199 O THR A 13 5.437 7.924 -0.906 1.00 0.00 O ATOM 200 CB THR A 13 7.783 6.722 -2.052 1.00 0.00 C ATOM 201 OG1 THR A 13 7.244 5.395 -2.111 1.00 0.00 O ATOM 202 CG2 THR A 13 9.214 6.714 -2.566 1.00 0.00 C ATOM 0 H THR A 13 8.169 5.440 0.355 1.00 0.00 H new ATOM 0 HA THR A 13 8.181 8.239 -0.570 1.00 0.00 H new ATOM 0 HB THR A 13 7.190 7.385 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.519 4.895 -1.314 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.231 6.336 -3.588 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.613 7.728 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.825 6.072 -1.932 1.00 0.00 H new ATOM 210 N GLY A 14 5.955 6.848 1.002 1.00 0.00 N ATOM 211 CA GLY A 14 4.597 6.903 1.523 1.00 0.00 C ATOM 212 C GLY A 14 3.538 6.587 0.482 1.00 0.00 C ATOM 213 O GLY A 14 2.557 7.319 0.346 1.00 0.00 O ATOM 0 H GLY A 14 6.626 6.385 1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.504 6.199 2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.412 7.898 1.929 1.00 0.00 H new ATOM 217 N THR A 15 3.732 5.497 -0.252 1.00 0.00 N ATOM 218 CA THR A 15 2.781 5.093 -1.282 1.00 0.00 C ATOM 219 C THR A 15 2.880 3.599 -1.565 1.00 0.00 C ATOM 220 O THR A 15 3.936 2.992 -1.396 1.00 0.00 O ATOM 221 CB THR A 15 3.004 5.867 -2.595 1.00 0.00 C ATOM 222 OG1 THR A 15 4.362 5.717 -3.029 1.00 0.00 O ATOM 223 CG2 THR A 15 2.683 7.342 -2.417 1.00 0.00 C ATOM 0 H THR A 15 4.537 4.878 -0.154 1.00 0.00 H new ATOM 0 HA THR A 15 1.787 5.325 -0.899 1.00 0.00 H new ATOM 0 HB THR A 15 2.334 5.456 -3.350 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.943 6.293 -2.490 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.848 7.867 -3.358 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.641 7.454 -2.117 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.329 7.765 -1.648 1.00 0.00 H new ATOM 231 N TRP A 16 1.768 3.012 -1.997 1.00 0.00 N ATOM 232 CA TRP A 16 1.726 1.588 -2.307 1.00 0.00 C ATOM 233 C TRP A 16 2.158 1.331 -3.747 1.00 0.00 C ATOM 234 O TRP A 16 2.207 2.250 -4.565 1.00 0.00 O ATOM 235 CB TRP A 16 0.320 1.036 -2.074 1.00 0.00 C ATOM 236 CG TRP A 16 0.048 0.694 -0.640 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.541 1.490 0.298 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.359 -0.541 0.017 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.616 0.828 1.501 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.070 -0.421 1.354 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.957 -1.735 -0.393 1.00 0.00 C ATOM 242 CZ2 TRP A 16 0.082 -1.450 2.279 1.00 0.00 C ATOM 243 CZ3 TRP A 16 1.107 -2.755 0.528 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.669 -2.608 1.849 1.00 0.00 C ATOM 0 H TRP A 16 0.884 3.501 -2.140 1.00 0.00 H new ATOM 0 HA TRP A 16 2.423 1.076 -1.643 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.412 1.771 -2.410 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.181 0.145 -2.686 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.897 2.494 0.122 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.013 1.205 2.362 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.296 -1.859 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.252 -1.338 3.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.570 -3.682 0.223 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.797 -3.426 2.543 1.00 0.00 H new ATOM 255 N ARG A 17 2.470 0.075 -4.050 1.00 0.00 N ATOM 256 CA ARG A 17 2.902 -0.303 -5.390 1.00 0.00 C ATOM 257 C ARG A 17 1.804 -0.046 -6.420 1.00 0.00 C ATOM 258 O ARG A 17 1.781 1.002 -7.065 1.00 0.00 O ATOM 259 CB ARG A 17 3.331 -1.773 -5.414 1.00 0.00 C ATOM 260 CG ARG A 17 4.659 -2.036 -4.721 1.00 0.00 C ATOM 261 CD ARG A 17 5.818 -1.416 -5.482 1.00 0.00 C ATOM 262 NE ARG A 17 5.965 0.009 -5.199 1.00 0.00 N ATOM 263 CZ ARG A 17 6.836 0.801 -5.820 1.00 0.00 C ATOM 264 NH1 ARG A 17 7.637 0.313 -6.759 1.00 0.00 N ATOM 265 NH2 ARG A 17 6.906 2.087 -5.501 1.00 0.00 N ATOM 0 H ARG A 17 2.432 -0.698 -3.386 1.00 0.00 H new ATOM 0 HA ARG A 17 3.758 0.317 -5.657 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.558 -2.375 -4.938 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.400 -2.105 -6.450 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.629 -1.631 -3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.816 -3.111 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.741 -1.934 -5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.665 -1.558 -6.552 1.00 0.00 H new ATOM 0 HE ARG A 17 5.366 0.421 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.587 -0.675 -7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.302 0.926 -7.231 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.293 2.468 -4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.573 2.695 -5.976 1.00 0.00 H new ATOM 279 N SER A 18 0.894 -1.002 -6.572 1.00 0.00 N ATOM 280 CA SER A 18 -0.202 -0.870 -7.525 1.00 0.00 C ATOM 281 C SER A 18 -1.231 -1.980 -7.337 1.00 0.00 C ATOM 282 O SER A 18 -2.435 -1.730 -7.339 1.00 0.00 O ATOM 283 CB SER A 18 0.335 -0.893 -8.957 1.00 0.00 C ATOM 284 OG SER A 18 -0.715 -0.756 -9.899 1.00 0.00 O ATOM 0 H SER A 18 0.894 -1.877 -6.047 1.00 0.00 H new ATOM 0 HA SER A 18 -0.693 0.086 -7.342 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.055 -0.086 -9.091 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.867 -1.828 -9.134 1.00 0.00 H new ATOM 0 HG SER A 18 -0.345 -0.772 -10.806 1.00 0.00 H new ATOM 290 N SER A 19 -0.746 -3.208 -7.175 1.00 0.00 N ATOM 291 CA SER A 19 -1.626 -4.358 -6.989 1.00 0.00 C ATOM 292 C SER A 19 -2.562 -4.148 -5.804 1.00 0.00 C ATOM 293 O SER A 19 -3.724 -4.551 -5.840 1.00 0.00 O ATOM 294 CB SER A 19 -0.800 -5.629 -6.784 1.00 0.00 C ATOM 295 OG SER A 19 -1.637 -6.753 -6.568 1.00 0.00 O ATOM 0 H SER A 19 0.249 -3.432 -7.169 1.00 0.00 H new ATOM 0 HA SER A 19 -2.233 -4.466 -7.888 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.171 -5.802 -7.657 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.133 -5.499 -5.932 1.00 0.00 H new ATOM 0 HG SER A 19 -1.085 -7.553 -6.441 1.00 0.00 H new ATOM 301 N ILE A 20 -2.046 -3.517 -4.757 1.00 0.00 N ATOM 302 CA ILE A 20 -2.836 -3.249 -3.561 1.00 0.00 C ATOM 303 C ILE A 20 -3.260 -1.784 -3.509 1.00 0.00 C ATOM 304 O ILE A 20 -2.548 -0.906 -4.000 1.00 0.00 O ATOM 305 CB ILE A 20 -2.056 -3.602 -2.273 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.706 -5.093 -2.243 1.00 0.00 C ATOM 307 CG2 ILE A 20 -2.861 -3.224 -1.036 1.00 0.00 C ATOM 308 CD1 ILE A 20 -0.715 -5.513 -3.305 1.00 0.00 C ATOM 0 H ILE A 20 -1.084 -3.181 -4.711 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.722 -3.881 -3.615 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.129 -3.029 -2.272 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.299 -5.341 -1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.621 -5.673 -2.364 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.295 -3.481 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.060 -2.152 -1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.805 -3.768 -1.036 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.519 -6.582 -3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.126 -5.299 -4.291 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.216 -4.961 -3.173 1.00 0.00 H new ATOM 320 N ALA A 21 -4.421 -1.527 -2.916 1.00 0.00 N ATOM 321 CA ALA A 21 -4.935 -0.168 -2.802 1.00 0.00 C ATOM 322 C ALA A 21 -3.935 0.741 -2.095 1.00 0.00 C ATOM 323 O ALA A 21 -3.404 0.395 -1.041 1.00 0.00 O ATOM 324 CB ALA A 21 -6.264 -0.166 -2.065 1.00 0.00 C ATOM 0 H ALA A 21 -5.023 -2.242 -2.507 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.090 0.220 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.636 0.856 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.985 -0.774 -2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.126 -0.579 -1.066 1.00 0.00 H new ATOM 330 N TYR A 22 -3.683 1.905 -2.684 1.00 0.00 N ATOM 331 CA TYR A 22 -2.742 2.861 -2.110 1.00 0.00 C ATOM 332 C TYR A 22 -3.467 3.897 -1.257 1.00 0.00 C ATOM 333 O TYR A 22 -4.680 4.076 -1.374 1.00 0.00 O ATOM 334 CB TYR A 22 -1.954 3.561 -3.218 1.00 0.00 C ATOM 335 CG TYR A 22 -2.814 4.387 -4.147 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.465 3.802 -5.227 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.979 5.751 -3.943 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.253 4.554 -6.077 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.766 6.508 -4.788 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.401 5.905 -5.854 1.00 0.00 C ATOM 341 OH TYR A 22 -5.183 6.659 -6.699 1.00 0.00 O ATOM 0 H TYR A 22 -4.116 2.209 -3.556 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.051 2.311 -1.472 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.201 4.206 -2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.421 2.811 -3.802 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.353 2.743 -5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.484 6.227 -3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.751 4.084 -6.913 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.884 7.568 -4.615 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.182 7.592 -6.400 1.00 0.00 H new ATOM 351 N GLY A 23 -2.714 4.575 -0.399 1.00 0.00 N ATOM 352 CA GLY A 23 -3.296 5.586 0.464 1.00 0.00 C ATOM 353 C GLY A 23 -3.581 5.064 1.859 1.00 0.00 C ATOM 354 O GLY A 23 -4.676 5.254 2.389 1.00 0.00 O ATOM 0 H GLY A 23 -1.709 4.442 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.618 6.437 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.222 5.949 0.019 1.00 0.00 H new ATOM 358 N GLY A 24 -2.592 4.406 2.454 1.00 0.00 N ATOM 359 CA GLY A 24 -2.760 3.863 3.790 1.00 0.00 C ATOM 360 C GLY A 24 -3.550 2.570 3.796 1.00 0.00 C ATOM 361 O GLY A 24 -4.292 2.291 4.738 1.00 0.00 O ATOM 0 H GLY A 24 -1.677 4.239 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.780 3.688 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.267 4.597 4.416 1.00 0.00 H new ATOM 365 N GLY A 25 -3.391 1.778 2.740 1.00 0.00 N ATOM 366 CA GLY A 25 -4.102 0.516 2.647 1.00 0.00 C ATOM 367 C GLY A 25 -3.505 -0.553 3.540 1.00 0.00 C ATOM 368 O GLY A 25 -4.263 -1.433 4.002 1.00 0.00 O ATOM 369 OXT GLY A 25 -2.279 -0.514 3.777 1.00 0.00 O ATOM 0 H GLY A 25 -2.783 1.987 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.146 0.670 2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.089 0.170 1.613 1.00 0.00 H new