USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 TYR OH : rot 25:sc= 1.42 USER MOD Set 1.2: A 24 SER OG : rot 51:sc= 1.12 USER MOD Set 2.1: A 18 ASN : amide:sc= 1.9 K(o=3.1,f=-9!) USER MOD Set 2.2: A 21 THR OG1 : rot 94:sc= 1.2 USER MOD Set 3.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 16 TYR OH : rot 180:sc=-0.00486 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 44:sc= 1.13 USER MOD Single : A 19 HIS : no HD1:sc= -0.098 K(o=1,f=-6!) USER MOD Single : A 22 ASN : amide:sc= 1.26 K(o=1.3,f=-0.049) USER MOD Single : A 25 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.026 -2.058 3.826 1.00 0.00 N ATOM 80 CA TRP A 6 -5.762 -1.475 3.360 1.00 0.00 C ATOM 81 C TRP A 6 -4.666 -1.602 4.430 1.00 0.00 C ATOM 82 O TRP A 6 -4.947 -1.902 5.589 1.00 0.00 O ATOM 83 CB TRP A 6 -5.967 0.005 2.998 1.00 0.00 C ATOM 84 CG TRP A 6 -6.670 0.341 1.714 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.998 0.269 1.469 1.00 0.00 C ATOM 86 CD2 TRP A 6 -6.093 0.957 0.523 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.285 0.833 0.241 1.00 0.00 N ATOM 88 CE2 TRP A 6 -7.154 1.360 -0.337 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.784 1.291 0.123 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.934 2.149 -1.472 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.546 2.027 -1.055 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.620 2.483 -1.837 1.00 0.00 C ATOM 0 HA TRP A 6 -5.442 -2.024 2.475 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.523 0.471 3.811 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.985 0.478 2.971 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.728 -0.166 2.136 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.213 0.856 -0.181 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.948 0.977 0.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.768 2.498 -2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.532 2.242 -1.358 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.436 3.087 -2.713 1.00 0.00 H new ATOM 103 N GLU A 7 -3.412 -1.363 4.036 1.00 0.00 N ATOM 104 CA GLU A 7 -2.243 -1.297 4.914 1.00 0.00 C ATOM 105 C GLU A 7 -1.349 -0.113 4.523 1.00 0.00 C ATOM 106 O GLU A 7 -1.293 0.279 3.352 1.00 0.00 O ATOM 107 CB GLU A 7 -1.456 -2.603 4.783 1.00 0.00 C ATOM 108 CG GLU A 7 -0.922 -3.240 6.063 1.00 0.00 C ATOM 109 CD GLU A 7 -0.201 -4.561 5.747 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.729 -4.546 4.904 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.644 -5.607 6.274 1.00 0.00 O ATOM 0 H GLU A 7 -3.175 -1.204 3.057 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.570 -1.158 5.945 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.096 -3.332 4.287 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.610 -2.420 4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.235 -2.554 6.559 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.744 -3.424 6.755 1.00 0.00 H new ATOM 118 N LYS A 8 -0.619 0.409 5.512 1.00 0.00 N ATOM 119 CA LYS A 8 0.277 1.565 5.396 1.00 0.00 C ATOM 120 C LYS A 8 1.718 1.049 5.408 1.00 0.00 C ATOM 121 O LYS A 8 2.077 0.282 6.301 1.00 0.00 O ATOM 122 CB LYS A 8 0.009 2.573 6.532 1.00 0.00 C ATOM 123 CG LYS A 8 -1.492 2.827 6.763 1.00 0.00 C ATOM 124 CD LYS A 8 -1.754 3.962 7.760 1.00 0.00 C ATOM 125 CE LYS A 8 -3.264 4.064 8.013 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.654 5.373 8.583 1.00 0.00 N ATOM 0 H LYS A 8 -0.636 0.022 6.456 1.00 0.00 H new ATOM 0 HA LYS A 8 0.099 2.099 4.463 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.456 2.201 7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.501 3.517 6.297 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.966 3.068 5.812 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.959 1.913 7.129 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.227 3.771 8.695 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.373 4.905 7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.798 3.905 7.076 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.570 3.269 8.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.683 5.393 8.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.166 5.516 9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.387 6.132 7.924 1.00 0.00 H new ATOM 140 N ARG A 9 2.531 1.434 4.418 1.00 0.00 N ATOM 141 CA ARG A 9 3.859 0.851 4.170 1.00 0.00 C ATOM 142 C ARG A 9 4.883 1.903 3.736 1.00 0.00 C ATOM 143 O ARG A 9 4.530 3.032 3.415 1.00 0.00 O ATOM 144 CB ARG A 9 3.702 -0.217 3.076 1.00 0.00 C ATOM 145 CG ARG A 9 2.838 -1.417 3.499 1.00 0.00 C ATOM 146 CD ARG A 9 2.789 -2.413 2.348 1.00 0.00 C ATOM 147 NE ARG A 9 2.114 -3.645 2.754 1.00 0.00 N ATOM 148 CZ ARG A 9 2.013 -4.759 2.057 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.441 -4.866 0.817 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.462 -5.777 2.659 1.00 0.00 N ATOM 0 H ARG A 9 2.284 2.169 3.756 1.00 0.00 H new ATOM 0 HA ARG A 9 4.235 0.416 5.096 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.260 0.244 2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.690 -0.576 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.255 -1.888 4.389 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.832 -1.086 3.756 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.267 -1.970 1.500 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.802 -2.641 2.015 1.00 0.00 H new ATOM 0 HE ARG A 9 1.675 -3.642 3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.873 -4.065 0.356 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.341 -5.750 0.317 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.135 -5.685 3.621 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.358 -6.665 2.168 1.00 0.00 H new ATOM 164 N MET A 10 6.160 1.516 3.680 1.00 0.00 N ATOM 165 CA MET A 10 7.239 2.344 3.139 1.00 0.00 C ATOM 166 C MET A 10 7.713 1.825 1.775 1.00 0.00 C ATOM 167 O MET A 10 7.563 0.648 1.449 1.00 0.00 O ATOM 168 CB MET A 10 8.394 2.418 4.149 1.00 0.00 C ATOM 169 CG MET A 10 9.108 3.774 4.149 1.00 0.00 C ATOM 170 SD MET A 10 8.097 5.168 4.722 1.00 0.00 S ATOM 171 CE MET A 10 9.282 6.516 4.475 1.00 0.00 C ATOM 0 H MET A 10 6.477 0.606 4.014 1.00 0.00 H new ATOM 0 HA MET A 10 6.858 3.352 2.976 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.008 2.218 5.148 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.117 1.634 3.923 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.994 3.702 4.780 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.454 3.986 3.137 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.828 7.460 4.778 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.172 6.332 5.076 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.560 6.568 3.422 1.00 0.00 H new ATOM 181 N SER A 11 8.311 2.720 0.993 1.00 0.00 N ATOM 182 CA SER A 11 8.875 2.471 -0.333 1.00 0.00 C ATOM 183 C SER A 11 10.089 3.389 -0.545 1.00 0.00 C ATOM 184 O SER A 11 9.960 4.488 -1.099 1.00 0.00 O ATOM 185 CB SER A 11 7.802 2.683 -1.417 1.00 0.00 C ATOM 186 OG SER A 11 7.401 4.035 -1.449 1.00 0.00 O ATOM 0 H SER A 11 8.422 3.692 1.282 1.00 0.00 H new ATOM 0 HA SER A 11 9.209 1.436 -0.407 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.195 2.390 -2.390 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.941 2.046 -1.216 1.00 0.00 H new ATOM 0 HG SER A 11 8.191 4.612 -1.397 1.00 0.00 H new ATOM 206 N ARG A 13 9.990 7.182 0.207 1.00 0.00 N ATOM 207 CA ARG A 13 8.562 7.528 0.258 1.00 0.00 C ATOM 208 C ARG A 13 7.734 6.545 1.094 1.00 0.00 C ATOM 209 O ARG A 13 8.176 5.441 1.399 1.00 0.00 O ATOM 210 CB ARG A 13 8.031 7.630 -1.189 1.00 0.00 C ATOM 211 CG ARG A 13 7.117 8.844 -1.441 1.00 0.00 C ATOM 212 CD ARG A 13 7.875 10.138 -1.787 1.00 0.00 C ATOM 213 NE ARG A 13 8.854 10.518 -0.752 1.00 0.00 N ATOM 214 CZ ARG A 13 9.083 11.709 -0.215 1.00 0.00 C ATOM 215 NH1 ARG A 13 8.435 12.793 -0.571 1.00 0.00 N ATOM 216 NH2 ARG A 13 9.999 11.798 0.717 1.00 0.00 N ATOM 0 HA ARG A 13 8.458 8.488 0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.879 7.679 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.481 6.720 -1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.432 8.607 -2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.508 9.018 -0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.390 10.009 -2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.159 10.949 -1.920 1.00 0.00 H new ATOM 0 HE ARG A 13 9.437 9.759 -0.400 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.716 12.744 -1.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.650 13.685 -0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.512 10.966 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.200 12.699 1.150 1.00 0.00 H new ATOM 230 N VAL A 14 6.517 6.972 1.440 1.00 0.00 N ATOM 231 CA VAL A 14 5.456 6.161 2.053 1.00 0.00 C ATOM 232 C VAL A 14 4.505 5.669 0.952 1.00 0.00 C ATOM 233 O VAL A 14 4.294 6.385 -0.029 1.00 0.00 O ATOM 234 CB VAL A 14 4.742 6.982 3.156 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.969 8.194 2.614 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.791 6.133 4.007 1.00 0.00 C ATOM 0 H VAL A 14 6.228 7.939 1.294 1.00 0.00 H new ATOM 0 HA VAL A 14 5.871 5.279 2.542 1.00 0.00 H new ATOM 0 HB VAL A 14 5.557 7.345 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.494 8.722 3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.658 8.866 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.205 7.855 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.320 6.761 4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.023 5.696 3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.353 5.337 4.496 1.00 0.00 H new ATOM 246 N TYR A 15 3.918 4.476 1.104 1.00 0.00 N ATOM 247 CA TYR A 15 2.907 3.953 0.183 1.00 0.00 C ATOM 248 C TYR A 15 1.777 3.210 0.905 1.00 0.00 C ATOM 249 O TYR A 15 1.880 2.865 2.084 1.00 0.00 O ATOM 250 CB TYR A 15 3.550 3.123 -0.946 1.00 0.00 C ATOM 251 CG TYR A 15 3.465 1.606 -0.851 1.00 0.00 C ATOM 252 CD1 TYR A 15 2.345 0.974 -1.412 1.00 0.00 C ATOM 253 CD2 TYR A 15 4.478 0.816 -0.269 1.00 0.00 C ATOM 254 CE1 TYR A 15 2.209 -0.415 -1.368 1.00 0.00 C ATOM 255 CE2 TYR A 15 4.379 -0.596 -0.287 1.00 0.00 C ATOM 256 CZ TYR A 15 3.243 -1.220 -0.858 1.00 0.00 C ATOM 257 OH TYR A 15 3.118 -2.577 -0.953 1.00 0.00 O ATOM 0 H TYR A 15 4.134 3.844 1.875 1.00 0.00 H new ATOM 0 HA TYR A 15 2.430 4.811 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.090 3.426 -1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.604 3.396 -1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.578 1.570 -1.884 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.332 1.290 0.192 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.301 -0.875 -1.729 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.170 -1.198 0.135 1.00 0.00 H new ATOM 0 HH TYR A 15 2.523 -2.799 -1.700 1.00 0.00 H new ATOM 267 N TYR A 16 0.670 3.000 0.193 1.00 0.00 N ATOM 268 CA TYR A 16 -0.523 2.320 0.702 1.00 0.00 C ATOM 269 C TYR A 16 -0.876 1.121 -0.197 1.00 0.00 C ATOM 270 O TYR A 16 -0.909 1.231 -1.424 1.00 0.00 O ATOM 271 CB TYR A 16 -1.681 3.330 0.817 1.00 0.00 C ATOM 272 CG TYR A 16 -1.758 4.146 2.102 1.00 0.00 C ATOM 273 CD1 TYR A 16 -0.691 4.971 2.509 1.00 0.00 C ATOM 274 CD2 TYR A 16 -2.937 4.112 2.878 1.00 0.00 C ATOM 275 CE1 TYR A 16 -0.785 5.728 3.689 1.00 0.00 C ATOM 276 CE2 TYR A 16 -3.066 4.920 4.024 1.00 0.00 C ATOM 277 CZ TYR A 16 -1.980 5.720 4.438 1.00 0.00 C ATOM 278 OH TYR A 16 -2.078 6.528 5.528 1.00 0.00 O ATOM 0 H TYR A 16 0.575 3.304 -0.776 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.330 1.923 1.699 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.611 4.023 -0.021 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.619 2.786 0.704 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.206 5.022 1.910 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.748 3.460 2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.058 6.316 4.022 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.990 4.927 4.583 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.959 6.414 5.941 1.00 0.00 H new ATOM 288 N PHE A 17 -1.162 -0.041 0.398 1.00 0.00 N ATOM 289 CA PHE A 17 -1.573 -1.237 -0.344 1.00 0.00 C ATOM 290 C PHE A 17 -2.986 -1.662 0.031 1.00 0.00 C ATOM 291 O PHE A 17 -3.407 -1.515 1.181 1.00 0.00 O ATOM 292 CB PHE A 17 -0.510 -2.344 -0.211 1.00 0.00 C ATOM 293 CG PHE A 17 -0.909 -3.697 0.356 1.00 0.00 C ATOM 294 CD1 PHE A 17 -1.391 -3.781 1.667 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.711 -4.883 -0.377 1.00 0.00 C ATOM 296 CE1 PHE A 17 -1.690 -5.023 2.252 1.00 0.00 C ATOM 297 CE2 PHE A 17 -1.029 -6.130 0.193 1.00 0.00 C ATOM 298 CZ PHE A 17 -1.531 -6.201 1.503 1.00 0.00 C ATOM 0 H PHE A 17 -1.115 -0.179 1.408 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.627 -1.006 -1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.090 -2.516 -1.202 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.294 -1.952 0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.536 -2.876 2.239 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.314 -4.836 -1.380 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.040 -5.072 3.272 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.887 -7.035 -0.379 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.793 -7.157 1.932 1.00 0.00 H new ATOM 308 N ASN A 18 -3.711 -2.210 -0.946 1.00 0.00 N ATOM 309 CA ASN A 18 -5.030 -2.772 -0.690 1.00 0.00 C ATOM 310 C ASN A 18 -4.887 -4.157 -0.049 1.00 0.00 C ATOM 311 O ASN A 18 -4.302 -5.060 -0.638 1.00 0.00 O ATOM 312 CB ASN A 18 -5.836 -2.816 -1.990 1.00 0.00 C ATOM 313 CG ASN A 18 -7.318 -2.981 -1.686 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.855 -4.076 -1.794 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.977 -1.918 -1.270 1.00 0.00 N ATOM 0 H ASN A 18 -3.405 -2.275 -1.917 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.576 -2.141 0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.674 -1.900 -2.558 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.491 -3.642 -2.612 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.965 -1.993 -1.027 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.499 -1.020 -1.191 1.00 0.00 H new ATOM 322 N HIS A 19 -5.449 -4.357 1.144 1.00 0.00 N ATOM 323 CA HIS A 19 -5.229 -5.571 1.932 1.00 0.00 C ATOM 324 C HIS A 19 -6.041 -6.775 1.438 1.00 0.00 C ATOM 325 O HIS A 19 -5.762 -7.896 1.870 1.00 0.00 O ATOM 326 CB HIS A 19 -5.449 -5.266 3.422 1.00 0.00 C ATOM 327 CG HIS A 19 -4.601 -6.119 4.326 1.00 0.00 C ATOM 328 ND1 HIS A 19 -4.308 -7.456 4.150 1.00 0.00 N ATOM 329 CD2 HIS A 19 -3.779 -5.632 5.300 1.00 0.00 C ATOM 330 CE1 HIS A 19 -3.284 -7.768 4.972 1.00 0.00 C ATOM 331 NE2 HIS A 19 -2.948 -6.666 5.678 1.00 0.00 N ATOM 0 H HIS A 19 -6.069 -3.682 1.591 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.192 -5.877 1.794 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.227 -4.215 3.609 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -6.500 -5.419 3.668 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.779 -4.628 5.699 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.812 -8.736 5.052 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.204 -6.608 6.374 1.00 0.00 H new ATOM 340 N ILE A 20 -7.005 -6.536 0.540 1.00 0.00 N ATOM 341 CA ILE A 20 -7.799 -7.557 -0.148 1.00 0.00 C ATOM 342 C ILE A 20 -7.256 -7.802 -1.566 1.00 0.00 C ATOM 343 O ILE A 20 -7.067 -8.945 -1.967 1.00 0.00 O ATOM 344 CB ILE A 20 -9.288 -7.129 -0.179 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.843 -6.670 1.191 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.160 -8.254 -0.765 1.00 0.00 C ATOM 347 CD1 ILE A 20 -9.731 -7.696 2.330 1.00 0.00 C ATOM 0 H ILE A 20 -7.262 -5.588 0.263 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.723 -8.497 0.398 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.332 -6.253 -0.826 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.318 -5.763 1.490 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.893 -6.404 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.203 -7.936 -0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.834 -8.475 -1.781 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.062 -9.148 -0.150 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.149 -7.273 3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.282 -8.598 2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.683 -7.946 2.493 1.00 0.00 H new ATOM 359 N THR A 21 -6.976 -6.725 -2.311 1.00 0.00 N ATOM 360 CA THR A 21 -6.658 -6.770 -3.752 1.00 0.00 C ATOM 361 C THR A 21 -5.150 -6.719 -4.053 1.00 0.00 C ATOM 362 O THR A 21 -4.745 -6.861 -5.205 1.00 0.00 O ATOM 363 CB THR A 21 -7.389 -5.636 -4.507 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.626 -5.300 -3.913 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.700 -5.988 -5.964 1.00 0.00 C ATOM 0 H THR A 21 -6.963 -5.780 -1.927 1.00 0.00 H new ATOM 0 HA THR A 21 -7.012 -7.738 -4.107 1.00 0.00 H new ATOM 0 HB THR A 21 -6.691 -4.800 -4.457 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.497 -4.558 -3.286 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.213 -5.152 -6.439 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.770 -6.192 -6.495 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.338 -6.871 -5.997 1.00 0.00 H new ATOM 373 N ASN A 22 -4.303 -6.479 -3.046 1.00 0.00 N ATOM 374 CA ASN A 22 -2.839 -6.314 -3.076 1.00 0.00 C ATOM 375 C ASN A 22 -2.258 -5.157 -3.913 1.00 0.00 C ATOM 376 O ASN A 22 -1.084 -4.814 -3.742 1.00 0.00 O ATOM 377 CB ASN A 22 -2.138 -7.678 -3.281 1.00 0.00 C ATOM 378 CG ASN A 22 -1.487 -7.874 -4.645 1.00 0.00 C ATOM 379 OD1 ASN A 22 -0.288 -8.077 -4.752 1.00 0.00 O ATOM 380 ND2 ASN A 22 -2.243 -7.832 -5.722 1.00 0.00 N ATOM 0 H ASN A 22 -4.657 -6.386 -2.094 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.591 -5.945 -2.081 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.375 -7.796 -2.512 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.870 -8.471 -3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.827 -7.969 -6.643 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.245 -7.663 -5.635 1.00 0.00 H new ATOM 387 N ALA A 23 -3.076 -4.523 -4.762 1.00 0.00 N ATOM 388 CA ALA A 23 -2.690 -3.384 -5.584 1.00 0.00 C ATOM 389 C ALA A 23 -2.018 -2.292 -4.733 1.00 0.00 C ATOM 390 O ALA A 23 -2.638 -1.649 -3.877 1.00 0.00 O ATOM 391 CB ALA A 23 -3.921 -2.858 -6.321 1.00 0.00 C ATOM 0 H ALA A 23 -4.049 -4.800 -4.895 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.953 -3.700 -6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.639 -2.005 -6.938 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.330 -3.645 -6.955 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.674 -2.548 -5.596 1.00 0.00 H new ATOM 397 N SER A 24 -0.718 -2.127 -4.978 1.00 0.00 N ATOM 398 CA SER A 24 0.195 -1.294 -4.206 1.00 0.00 C ATOM 399 C SER A 24 0.320 0.066 -4.892 1.00 0.00 C ATOM 400 O SER A 24 0.671 0.118 -6.069 1.00 0.00 O ATOM 401 CB SER A 24 1.530 -2.043 -4.093 1.00 0.00 C ATOM 402 OG SER A 24 1.398 -3.103 -3.152 1.00 0.00 O ATOM 0 H SER A 24 -0.254 -2.594 -5.757 1.00 0.00 H new ATOM 0 HA SER A 24 -0.168 -1.105 -3.196 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.821 -2.439 -5.066 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.318 -1.359 -3.779 1.00 0.00 H new ATOM 0 HG SER A 24 0.608 -3.640 -3.373 1.00 0.00 H new ATOM 408 N GLN A 25 0.008 1.155 -4.177 1.00 0.00 N ATOM 409 CA GLN A 25 -0.140 2.481 -4.787 1.00 0.00 C ATOM 410 C GLN A 25 0.180 3.657 -3.842 1.00 0.00 C ATOM 411 O GLN A 25 0.317 3.503 -2.629 1.00 0.00 O ATOM 412 CB GLN A 25 -1.580 2.554 -5.350 1.00 0.00 C ATOM 413 CG GLN A 25 -2.695 2.382 -4.298 1.00 0.00 C ATOM 414 CD GLN A 25 -3.984 1.808 -4.885 1.00 0.00 C ATOM 415 OE1 GLN A 25 -4.840 2.526 -5.387 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.182 0.501 -4.844 1.00 0.00 N ATOM 0 H GLN A 25 -0.147 1.142 -3.169 1.00 0.00 H new ATOM 0 HA GLN A 25 0.601 2.593 -5.579 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.713 3.515 -5.846 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.697 1.783 -6.112 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.340 1.726 -3.504 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.909 3.348 -3.841 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.478 -0.109 -4.429 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.039 0.103 -5.228 1.00 0.00 H new ATOM 425 N PHE A 26 0.297 4.862 -4.414 1.00 0.00 N ATOM 426 CA PHE A 26 0.464 6.109 -3.655 1.00 0.00 C ATOM 427 C PHE A 26 -0.871 6.802 -3.340 1.00 0.00 C ATOM 428 O PHE A 26 -0.926 7.644 -2.446 1.00 0.00 O ATOM 429 CB PHE A 26 1.436 7.026 -4.406 1.00 0.00 C ATOM 430 CG PHE A 26 2.842 6.457 -4.481 1.00 0.00 C ATOM 431 CD1 PHE A 26 3.600 6.322 -3.302 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.380 6.021 -5.707 1.00 0.00 C ATOM 433 CE1 PHE A 26 4.881 5.743 -3.344 1.00 0.00 C ATOM 434 CE2 PHE A 26 4.665 5.447 -5.750 1.00 0.00 C ATOM 435 CZ PHE A 26 5.413 5.304 -4.567 1.00 0.00 C ATOM 0 H PHE A 26 0.278 5.001 -5.424 1.00 0.00 H new ATOM 0 HA PHE A 26 0.887 5.865 -2.681 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.063 7.194 -5.416 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.468 7.997 -3.912 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.196 6.665 -2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.806 6.127 -6.616 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.455 5.636 -2.436 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.077 5.116 -6.692 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.396 4.857 -4.600 1.00 0.00 H new