USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 192 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 9 TYR OH : rot 29:sc= 0.0141 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -177:sc= -5.54! (180deg=-5.8!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.22 K(o=-1.2,f=-0.48) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.00021) USER MOD Single : A 24 ASN : amide:sc= -2.11 K(o=-2.1,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.587 -1.956 -0.576 1.00 3.42 N ATOM 2 CA LYS A 1 1.832 -1.509 -1.942 1.00 64.41 C ATOM 3 C LYS A 1 2.802 -0.332 -1.964 1.00 54.23 C ATOM 4 O LYS A 1 2.617 0.623 -2.719 1.00 61.13 O ATOM 5 CB LYS A 1 0.516 -1.113 -2.615 1.00 23.10 C ATOM 6 CG LYS A 1 -0.684 -1.177 -1.687 1.00 15.40 C ATOM 7 CD LYS A 1 -1.172 -2.604 -1.503 1.00 1.14 C ATOM 8 CE LYS A 1 -2.008 -2.749 -0.241 1.00 15.44 C ATOM 9 NZ LYS A 1 -1.244 -3.397 0.861 1.00 43.43 N ATOM 0 H1 LYS A 1 0.965 -2.789 -0.590 1.00 3.42 H new ATOM 0 H2 LYS A 1 2.490 -2.206 -0.125 1.00 3.42 H new ATOM 0 H3 LYS A 1 1.131 -1.192 -0.037 1.00 3.42 H new ATOM 0 HA LYS A 1 2.280 -2.336 -2.493 1.00 64.41 H new ATOM 0 HB2 LYS A 1 0.608 -0.100 -3.007 1.00 23.10 H new ATOM 0 HB3 LYS A 1 0.341 -1.770 -3.467 1.00 23.10 H new ATOM 0 HG2 LYS A 1 -0.418 -0.755 -0.718 1.00 15.40 H new ATOM 0 HG3 LYS A 1 -1.490 -0.565 -2.091 1.00 15.40 H new ATOM 0 HD2 LYS A 1 -1.764 -2.902 -2.369 1.00 1.14 H new ATOM 0 HD3 LYS A 1 -0.317 -3.278 -1.454 1.00 1.14 H new ATOM 0 HE2 LYS A 1 -2.349 -1.766 0.083 1.00 15.44 H new ATOM 0 HE3 LYS A 1 -2.898 -3.339 -0.461 1.00 15.44 H new ATOM 0 HZ1 LYS A 1 -1.849 -3.477 1.703 1.00 43.43 H new ATOM 0 HZ2 LYS A 1 -0.940 -4.345 0.562 1.00 43.43 H new ATOM 0 HZ3 LYS A 1 -0.408 -2.822 1.089 1.00 43.43 H new ATOM 23 N VAL A 2 3.836 -0.407 -1.133 1.00 11.44 N ATOM 24 CA VAL A 2 4.836 0.652 -1.059 1.00 32.01 C ATOM 25 C VAL A 2 6.228 0.077 -0.824 1.00 2.43 C ATOM 26 O VAL A 2 7.217 0.580 -1.356 1.00 73.13 O ATOM 27 CB VAL A 2 4.510 1.655 0.064 1.00 72.32 C ATOM 28 CG1 VAL A 2 5.710 2.545 0.350 1.00 34.20 C ATOM 29 CG2 VAL A 2 3.292 2.489 -0.305 1.00 4.14 C ATOM 0 H VAL A 2 4.004 -1.190 -0.501 1.00 11.44 H new ATOM 0 HA VAL A 2 4.818 1.172 -2.017 1.00 32.01 H new ATOM 0 HB VAL A 2 4.278 1.097 0.971 1.00 72.32 H new ATOM 0 HG11 VAL A 2 5.461 3.247 1.146 1.00 34.20 H new ATOM 0 HG12 VAL A 2 6.554 1.929 0.660 1.00 34.20 H new ATOM 0 HG13 VAL A 2 5.976 3.098 -0.551 1.00 34.20 H new ATOM 0 HG21 VAL A 2 3.075 3.192 0.499 1.00 4.14 H new ATOM 0 HG22 VAL A 2 3.493 3.039 -1.224 1.00 4.14 H new ATOM 0 HG23 VAL A 2 2.434 1.834 -0.455 1.00 4.14 H new ATOM 39 N GLY A 3 6.298 -0.981 -0.022 1.00 2.14 N ATOM 40 CA GLY A 3 7.574 -1.607 0.270 1.00 22.42 C ATOM 41 C GLY A 3 8.098 -2.426 -0.893 1.00 53.12 C ATOM 42 O GLY A 3 9.254 -2.849 -0.893 1.00 72.44 O ATOM 0 H GLY A 3 5.494 -1.416 0.431 1.00 2.14 H new ATOM 0 HA2 GLY A 3 8.302 -0.838 0.526 1.00 22.42 H new ATOM 0 HA3 GLY A 3 7.468 -2.249 1.144 1.00 22.42 H new ATOM 46 N PHE A 4 7.245 -2.651 -1.887 1.00 70.33 N ATOM 47 CA PHE A 4 7.627 -3.427 -3.061 1.00 62.23 C ATOM 48 C PHE A 4 8.294 -2.539 -4.107 1.00 41.41 C ATOM 49 O PHE A 4 9.281 -2.929 -4.732 1.00 13.12 O ATOM 50 CB PHE A 4 6.401 -4.114 -3.666 1.00 51.13 C ATOM 51 CG PHE A 4 5.434 -4.628 -2.639 1.00 15.44 C ATOM 52 CD1 PHE A 4 4.517 -3.776 -2.043 1.00 44.42 C ATOM 53 CD2 PHE A 4 5.441 -5.963 -2.267 1.00 53.44 C ATOM 54 CE1 PHE A 4 3.626 -4.245 -1.097 1.00 75.14 C ATOM 55 CE2 PHE A 4 4.551 -6.438 -1.323 1.00 0.24 C ATOM 56 CZ PHE A 4 3.643 -5.578 -0.736 1.00 2.11 C ATOM 0 H PHE A 4 6.285 -2.307 -1.903 1.00 70.33 H new ATOM 0 HA PHE A 4 8.342 -4.187 -2.746 1.00 62.23 H new ATOM 0 HB2 PHE A 4 5.885 -3.410 -4.319 1.00 51.13 H new ATOM 0 HB3 PHE A 4 6.731 -4.944 -4.290 1.00 51.13 H new ATOM 0 HD1 PHE A 4 4.499 -2.733 -2.322 1.00 44.42 H new ATOM 0 HD2 PHE A 4 6.150 -6.640 -2.720 1.00 53.44 H new ATOM 0 HE1 PHE A 4 2.917 -3.570 -0.640 1.00 75.14 H new ATOM 0 HE2 PHE A 4 4.565 -7.481 -1.044 1.00 0.24 H new ATOM 0 HZ PHE A 4 2.948 -5.947 0.004 1.00 2.11 H new ATOM 66 N PHE A 5 7.748 -1.341 -4.293 1.00 32.52 N ATOM 67 CA PHE A 5 8.288 -0.397 -5.264 1.00 11.13 C ATOM 68 C PHE A 5 9.628 0.160 -4.793 1.00 43.11 C ATOM 69 O PHE A 5 10.511 0.451 -5.601 1.00 10.24 O ATOM 70 CB PHE A 5 7.300 0.748 -5.497 1.00 4.45 C ATOM 71 CG PHE A 5 5.902 0.284 -5.788 1.00 40.22 C ATOM 72 CD1 PHE A 5 5.058 -0.104 -4.760 1.00 63.10 C ATOM 73 CD2 PHE A 5 5.431 0.237 -7.090 1.00 61.34 C ATOM 74 CE1 PHE A 5 3.771 -0.532 -5.026 1.00 24.41 C ATOM 75 CE2 PHE A 5 4.145 -0.190 -7.362 1.00 71.33 C ATOM 76 CZ PHE A 5 3.314 -0.574 -6.328 1.00 73.34 C ATOM 0 H PHE A 5 6.932 -1.002 -3.784 1.00 32.52 H new ATOM 0 HA PHE A 5 8.445 -0.929 -6.203 1.00 11.13 H new ATOM 0 HB2 PHE A 5 7.285 1.389 -4.616 1.00 4.45 H new ATOM 0 HB3 PHE A 5 7.652 1.358 -6.329 1.00 4.45 H new ATOM 0 HD1 PHE A 5 5.410 -0.072 -3.739 1.00 63.10 H new ATOM 0 HD2 PHE A 5 6.076 0.538 -7.902 1.00 61.34 H new ATOM 0 HE1 PHE A 5 3.123 -0.833 -4.216 1.00 24.41 H new ATOM 0 HE2 PHE A 5 3.790 -0.223 -8.382 1.00 71.33 H new ATOM 0 HZ PHE A 5 2.308 -0.907 -6.538 1.00 73.34 H new ATOM 86 N LYS A 6 9.773 0.306 -3.481 1.00 3.35 N ATOM 87 CA LYS A 6 11.005 0.827 -2.900 1.00 0.53 C ATOM 88 C LYS A 6 12.207 -0.004 -3.337 1.00 40.40 C ATOM 89 O LYS A 6 13.323 0.506 -3.436 1.00 1.42 O ATOM 90 CB LYS A 6 10.908 0.839 -1.372 1.00 60.15 C ATOM 91 CG LYS A 6 10.068 1.979 -0.825 1.00 15.41 C ATOM 92 CD LYS A 6 10.602 3.330 -1.271 1.00 0.11 C ATOM 93 CE LYS A 6 10.000 4.464 -0.456 1.00 53.51 C ATOM 94 NZ LYS A 6 10.062 5.763 -1.182 1.00 43.04 N ATOM 0 H LYS A 6 9.052 0.071 -2.799 1.00 3.35 H new ATOM 0 HA LYS A 6 11.142 1.848 -3.257 1.00 0.53 H new ATOM 0 HB2 LYS A 6 10.484 -0.107 -1.036 1.00 60.15 H new ATOM 0 HB3 LYS A 6 11.912 0.905 -0.953 1.00 60.15 H new ATOM 0 HG2 LYS A 6 9.037 1.866 -1.160 1.00 15.41 H new ATOM 0 HG3 LYS A 6 10.056 1.933 0.264 1.00 15.41 H new ATOM 0 HD2 LYS A 6 11.687 3.345 -1.170 1.00 0.11 H new ATOM 0 HD3 LYS A 6 10.378 3.481 -2.327 1.00 0.11 H new ATOM 0 HE2 LYS A 6 8.962 4.230 -0.219 1.00 53.51 H new ATOM 0 HE3 LYS A 6 10.531 4.552 0.492 1.00 53.51 H new ATOM 0 HZ1 LYS A 6 9.642 6.510 -0.593 1.00 43.04 H new ATOM 0 HZ2 LYS A 6 11.054 6.000 -1.386 1.00 43.04 H new ATOM 0 HZ3 LYS A 6 9.534 5.687 -2.075 1.00 43.04 H new ATOM 108 N ARG A 7 11.971 -1.285 -3.599 1.00 51.10 N ATOM 109 CA ARG A 7 13.035 -2.186 -4.026 1.00 55.12 C ATOM 110 C ARG A 7 12.832 -2.618 -5.476 1.00 14.05 C ATOM 111 O ARG A 7 13.764 -3.084 -6.130 1.00 32.32 O ATOM 112 CB ARG A 7 13.085 -3.416 -3.118 1.00 61.24 C ATOM 113 CG ARG A 7 14.026 -3.261 -1.935 1.00 30.43 C ATOM 114 CD ARG A 7 13.302 -2.710 -0.716 1.00 44.54 C ATOM 115 NE ARG A 7 13.952 -1.512 -0.190 1.00 53.12 N ATOM 116 CZ ARG A 7 13.562 -0.891 0.917 1.00 14.15 C ATOM 117 NH1 ARG A 7 12.531 -1.352 1.612 1.00 31.31 N ATOM 118 NH2 ARG A 7 14.203 0.194 1.333 1.00 64.25 N ATOM 0 H ARG A 7 11.053 -1.723 -3.523 1.00 51.10 H new ATOM 0 HA ARG A 7 13.982 -1.651 -3.954 1.00 55.12 H new ATOM 0 HB2 ARG A 7 12.081 -3.625 -2.748 1.00 61.24 H new ATOM 0 HB3 ARG A 7 13.394 -4.280 -3.707 1.00 61.24 H new ATOM 0 HG2 ARG A 7 14.468 -4.227 -1.691 1.00 30.43 H new ATOM 0 HG3 ARG A 7 14.845 -2.595 -2.205 1.00 30.43 H new ATOM 0 HD2 ARG A 7 12.271 -2.476 -0.981 1.00 44.54 H new ATOM 0 HD3 ARG A 7 13.266 -3.474 0.061 1.00 44.54 H new ATOM 0 HE ARG A 7 14.749 -1.132 -0.701 1.00 53.12 H new ATOM 0 HH11 ARG A 7 12.035 -2.186 1.297 1.00 31.31 H new ATOM 0 HH12 ARG A 7 12.234 -0.873 2.462 1.00 31.31 H new ATOM 0 HH21 ARG A 7 14.997 0.552 0.802 1.00 64.25 H new ATOM 0 HH22 ARG A 7 13.902 0.670 2.184 1.00 64.25 H new ATOM 132 N GLN A 8 11.608 -2.460 -5.969 1.00 13.20 N ATOM 133 CA GLN A 8 11.283 -2.835 -7.340 1.00 50.21 C ATOM 134 C GLN A 8 11.461 -1.651 -8.285 1.00 10.00 C ATOM 135 O GLN A 8 12.042 -1.786 -9.362 1.00 51.42 O ATOM 136 CB GLN A 8 9.847 -3.357 -7.422 1.00 44.41 C ATOM 137 CG GLN A 8 9.489 -3.941 -8.779 1.00 0.01 C ATOM 138 CD GLN A 8 8.016 -4.280 -8.898 1.00 23.33 C ATOM 139 OE1 GLN A 8 7.306 -3.728 -9.738 1.00 51.12 O ATOM 140 NE2 GLN A 8 7.549 -5.194 -8.054 1.00 41.45 N ATOM 0 H GLN A 8 10.825 -2.075 -5.440 1.00 13.20 H new ATOM 0 HA GLN A 8 11.968 -3.626 -7.645 1.00 50.21 H new ATOM 0 HB2 GLN A 8 9.702 -4.120 -6.658 1.00 44.41 H new ATOM 0 HB3 GLN A 8 9.160 -2.543 -7.193 1.00 44.41 H new ATOM 0 HG2 GLN A 8 9.758 -3.229 -9.559 1.00 0.01 H new ATOM 0 HG3 GLN A 8 10.080 -4.841 -8.951 1.00 0.01 H new ATOM 0 HE21 GLN A 8 8.174 -5.626 -7.373 1.00 41.45 H new ATOM 0 HE22 GLN A 8 6.566 -5.463 -8.087 1.00 41.45 H new ATOM 149 N TYR A 9 10.957 -0.492 -7.875 1.00 23.32 N ATOM 150 CA TYR A 9 11.058 0.715 -8.686 1.00 62.12 C ATOM 151 C TYR A 9 12.514 1.140 -8.851 1.00 40.15 C ATOM 152 O TYR A 9 12.925 1.590 -9.921 1.00 54.33 O ATOM 153 CB TYR A 9 10.253 1.850 -8.052 1.00 33.14 C ATOM 154 CG TYR A 9 10.312 3.144 -8.832 1.00 33.15 C ATOM 155 CD1 TYR A 9 11.473 3.906 -8.864 1.00 52.14 C ATOM 156 CD2 TYR A 9 9.206 3.604 -9.537 1.00 21.24 C ATOM 157 CE1 TYR A 9 11.531 5.089 -9.575 1.00 13.20 C ATOM 158 CE2 TYR A 9 9.255 4.785 -10.251 1.00 44.12 C ATOM 159 CZ TYR A 9 10.420 5.524 -10.267 1.00 13.41 C ATOM 160 OH TYR A 9 10.474 6.702 -10.977 1.00 72.21 O ATOM 0 H TYR A 9 10.474 -0.363 -6.986 1.00 23.32 H new ATOM 0 HA TYR A 9 10.648 0.495 -9.672 1.00 62.12 H new ATOM 0 HB2 TYR A 9 9.213 1.539 -7.960 1.00 33.14 H new ATOM 0 HB3 TYR A 9 10.624 2.027 -7.042 1.00 33.14 H new ATOM 0 HD1 TYR A 9 12.345 3.568 -8.324 1.00 52.14 H new ATOM 0 HD2 TYR A 9 8.293 3.028 -9.526 1.00 21.24 H new ATOM 0 HE1 TYR A 9 12.441 5.670 -9.589 1.00 13.20 H new ATOM 0 HE2 TYR A 9 8.387 5.128 -10.794 1.00 44.12 H new ATOM 0 HH TYR A 9 11.393 6.860 -11.279 1.00 72.21 H new ATOM 170 N LYS A 10 13.291 0.993 -7.784 1.00 1.42 N ATOM 171 CA LYS A 10 14.702 1.359 -7.808 1.00 3.42 C ATOM 172 C LYS A 10 15.503 0.383 -8.664 1.00 1.14 C ATOM 173 O LYS A 10 16.431 0.779 -9.368 1.00 72.04 O ATOM 174 CB LYS A 10 15.267 1.389 -6.386 1.00 10.23 C ATOM 175 CG LYS A 10 14.402 2.160 -5.404 1.00 11.41 C ATOM 176 CD LYS A 10 14.416 3.651 -5.700 1.00 31.24 C ATOM 177 CE LYS A 10 13.215 4.352 -5.084 1.00 53.35 C ATOM 178 NZ LYS A 10 13.624 5.407 -4.116 1.00 22.31 N ATOM 0 H LYS A 10 12.967 0.622 -6.891 1.00 1.42 H new ATOM 0 HA LYS A 10 14.786 2.353 -8.247 1.00 3.42 H new ATOM 0 HB2 LYS A 10 15.384 0.366 -6.029 1.00 10.23 H new ATOM 0 HB3 LYS A 10 16.262 1.834 -6.409 1.00 10.23 H new ATOM 0 HG2 LYS A 10 13.378 1.789 -5.450 1.00 11.41 H new ATOM 0 HG3 LYS A 10 14.759 1.986 -4.389 1.00 11.41 H new ATOM 0 HD2 LYS A 10 15.334 4.092 -5.312 1.00 31.24 H new ATOM 0 HD3 LYS A 10 14.417 3.809 -6.778 1.00 31.24 H new ATOM 0 HE2 LYS A 10 12.611 4.798 -5.874 1.00 53.35 H new ATOM 0 HE3 LYS A 10 12.587 3.619 -4.578 1.00 53.35 H new ATOM 0 HZ1 LYS A 10 12.777 5.861 -3.719 1.00 22.31 H new ATOM 0 HZ2 LYS A 10 14.179 4.978 -3.348 1.00 22.31 H new ATOM 0 HZ3 LYS A 10 14.202 6.121 -4.604 1.00 22.31 H new ATOM 192 N GLU A 11 15.137 -0.893 -8.598 1.00 32.15 N ATOM 193 CA GLU A 11 15.822 -1.925 -9.368 1.00 13.44 C ATOM 194 C GLU A 11 15.387 -1.891 -10.830 1.00 13.11 C ATOM 195 O GLU A 11 16.143 -2.274 -11.722 1.00 51.42 O ATOM 196 CB GLU A 11 15.542 -3.306 -8.773 1.00 25.43 C ATOM 197 CG GLU A 11 14.373 -4.025 -9.425 1.00 1.22 C ATOM 198 CD GLU A 11 14.782 -4.801 -10.662 1.00 14.12 C ATOM 199 OE1 GLU A 11 15.998 -4.908 -10.921 1.00 24.02 O ATOM 200 OE2 GLU A 11 13.884 -5.301 -11.371 1.00 35.42 O ATOM 0 H GLU A 11 14.370 -1.237 -8.020 1.00 32.15 H new ATOM 0 HA GLU A 11 16.893 -1.727 -9.321 1.00 13.44 H new ATOM 0 HB2 GLU A 11 16.436 -3.922 -8.870 1.00 25.43 H new ATOM 0 HB3 GLU A 11 15.343 -3.199 -7.707 1.00 25.43 H new ATOM 0 HG2 GLU A 11 13.924 -4.708 -8.704 1.00 1.22 H new ATOM 0 HG3 GLU A 11 13.608 -3.297 -9.694 1.00 1.22 H new ATOM 207 N MET A 12 14.163 -1.431 -11.066 1.00 54.24 N ATOM 208 CA MET A 12 13.627 -1.346 -12.420 1.00 74.41 C ATOM 209 C MET A 12 14.092 -0.068 -13.110 1.00 70.24 C ATOM 210 O MET A 12 14.068 0.030 -14.337 1.00 35.22 O ATOM 211 CB MET A 12 12.098 -1.396 -12.390 1.00 72.33 C ATOM 212 CG MET A 12 11.449 -0.034 -12.209 1.00 12.31 C ATOM 213 SD MET A 12 10.886 0.680 -13.766 1.00 52.20 S ATOM 214 CE MET A 12 9.399 1.525 -13.233 1.00 71.32 C ATOM 0 H MET A 12 13.524 -1.112 -10.338 1.00 54.24 H new ATOM 0 HA MET A 12 14.000 -2.199 -12.986 1.00 74.41 H new ATOM 0 HB2 MET A 12 11.739 -1.840 -13.318 1.00 72.33 H new ATOM 0 HB3 MET A 12 11.780 -2.052 -11.579 1.00 72.33 H new ATOM 0 HG2 MET A 12 10.602 -0.127 -11.529 1.00 12.31 H new ATOM 0 HG3 MET A 12 12.162 0.644 -11.740 1.00 12.31 H new ATOM 0 HE1 MET A 12 8.934 2.018 -14.087 1.00 71.32 H new ATOM 0 HE2 MET A 12 8.702 0.802 -12.808 1.00 71.32 H new ATOM 0 HE3 MET A 12 9.654 2.270 -12.479 1.00 71.32 H new ATOM 224 N MET A 13 14.515 0.908 -12.314 1.00 50.55 N ATOM 225 CA MET A 13 14.987 2.180 -12.850 1.00 54.13 C ATOM 226 C MET A 13 16.471 2.109 -13.192 1.00 65.21 C ATOM 227 O MET A 13 16.920 2.701 -14.173 1.00 4.33 O ATOM 228 CB MET A 13 14.736 3.306 -11.845 1.00 62.10 C ATOM 229 CG MET A 13 13.538 4.175 -12.192 1.00 23.12 C ATOM 230 SD MET A 13 13.871 5.934 -11.978 1.00 43.11 S ATOM 231 CE MET A 13 13.024 6.614 -13.402 1.00 14.52 C ATOM 0 H MET A 13 14.541 0.843 -11.296 1.00 50.55 H new ATOM 0 HA MET A 13 14.432 2.389 -13.764 1.00 54.13 H new ATOM 0 HB2 MET A 13 14.586 2.872 -10.856 1.00 62.10 H new ATOM 0 HB3 MET A 13 15.625 3.934 -11.786 1.00 62.10 H new ATOM 0 HG2 MET A 13 13.245 3.988 -13.225 1.00 23.12 H new ATOM 0 HG3 MET A 13 12.693 3.890 -11.565 1.00 23.12 H new ATOM 0 HE1 MET A 13 13.139 7.698 -13.410 1.00 14.52 H new ATOM 0 HE2 MET A 13 13.452 6.197 -14.313 1.00 14.52 H new ATOM 0 HE3 MET A 13 11.965 6.361 -13.350 1.00 14.52 H new ATOM 241 N GLU A 14 17.228 1.380 -12.377 1.00 13.43 N ATOM 242 CA GLU A 14 18.662 1.234 -12.594 1.00 22.13 C ATOM 243 C GLU A 14 18.944 0.249 -13.725 1.00 55.43 C ATOM 244 O GLU A 14 19.982 0.323 -14.381 1.00 51.03 O ATOM 245 CB GLU A 14 19.349 0.762 -11.310 1.00 41.53 C ATOM 246 CG GLU A 14 19.519 1.859 -10.273 1.00 0.33 C ATOM 247 CD GLU A 14 20.270 1.388 -9.043 1.00 32.44 C ATOM 248 OE1 GLU A 14 19.934 0.304 -8.522 1.00 24.54 O ATOM 249 OE2 GLU A 14 21.193 2.103 -8.601 1.00 44.23 O ATOM 0 H GLU A 14 16.872 0.882 -11.561 1.00 13.43 H new ATOM 0 HA GLU A 14 19.062 2.208 -12.875 1.00 22.13 H new ATOM 0 HB2 GLU A 14 18.768 -0.051 -10.875 1.00 41.53 H new ATOM 0 HB3 GLU A 14 20.329 0.355 -11.560 1.00 41.53 H new ATOM 0 HG2 GLU A 14 20.052 2.697 -10.721 1.00 0.33 H new ATOM 0 HG3 GLU A 14 18.537 2.228 -9.976 1.00 0.33 H new ATOM 256 N GLU A 15 18.010 -0.671 -13.946 1.00 64.35 N ATOM 257 CA GLU A 15 18.159 -1.671 -14.997 1.00 71.24 C ATOM 258 C GLU A 15 17.827 -1.078 -16.364 1.00 30.04 C ATOM 259 O GLU A 15 18.396 -1.476 -17.380 1.00 34.23 O ATOM 260 CB GLU A 15 17.256 -2.874 -14.719 1.00 34.45 C ATOM 261 CG GLU A 15 15.786 -2.611 -15.001 1.00 1.42 C ATOM 262 CD GLU A 15 15.364 -3.076 -16.381 1.00 45.01 C ATOM 263 OE1 GLU A 15 16.254 -3.353 -17.212 1.00 24.21 O ATOM 264 OE2 GLU A 15 14.144 -3.163 -16.630 1.00 34.01 O ATOM 0 H GLU A 15 17.144 -0.745 -13.412 1.00 64.35 H new ATOM 0 HA GLU A 15 19.198 -2.000 -15.005 1.00 71.24 H new ATOM 0 HB2 GLU A 15 17.589 -3.715 -15.327 1.00 34.45 H new ATOM 0 HB3 GLU A 15 17.370 -3.170 -13.676 1.00 34.45 H new ATOM 0 HG2 GLU A 15 15.180 -3.117 -14.250 1.00 1.42 H new ATOM 0 HG3 GLU A 15 15.587 -1.544 -14.905 1.00 1.42 H new ATOM 271 N ALA A 16 16.902 -0.124 -16.379 1.00 11.11 N ATOM 272 CA ALA A 16 16.495 0.526 -17.619 1.00 32.53 C ATOM 273 C ALA A 16 17.287 1.808 -17.853 1.00 35.35 C ATOM 274 O ALA A 16 17.227 2.397 -18.931 1.00 14.24 O ATOM 275 CB ALA A 16 15.003 0.821 -17.594 1.00 55.42 C ATOM 0 H ALA A 16 16.420 0.216 -15.547 1.00 11.11 H new ATOM 0 HA ALA A 16 16.706 -0.155 -18.444 1.00 32.53 H new ATOM 0 HB1 ALA A 16 14.712 1.306 -18.526 1.00 55.42 H new ATOM 0 HB2 ALA A 16 14.450 -0.111 -17.483 1.00 55.42 H new ATOM 0 HB3 ALA A 16 14.776 1.480 -16.756 1.00 55.42 H new ATOM 281 N ASN A 17 18.027 2.234 -16.835 1.00 4.12 N ATOM 282 CA ASN A 17 18.830 3.448 -16.930 1.00 23.13 C ATOM 283 C ASN A 17 20.193 3.151 -17.547 1.00 45.54 C ATOM 284 O ASN A 17 20.944 4.065 -17.888 1.00 22.30 O ATOM 285 CB ASN A 17 19.010 4.075 -15.546 1.00 24.33 C ATOM 286 CG ASN A 17 17.982 5.152 -15.261 1.00 3.52 C ATOM 287 OD1 ASN A 17 18.252 6.105 -14.529 1.00 34.02 O ATOM 288 ND2 ASN A 17 16.796 5.006 -15.840 1.00 1.14 N ATOM 0 H ASN A 17 18.088 1.757 -15.935 1.00 4.12 H new ATOM 0 HA ASN A 17 18.304 4.152 -17.575 1.00 23.13 H new ATOM 0 HB2 ASN A 17 18.938 3.297 -14.786 1.00 24.33 H new ATOM 0 HB3 ASN A 17 20.010 4.502 -15.471 1.00 24.33 H new ATOM 0 HD21 ASN A 17 16.064 5.700 -15.686 1.00 1.14 H new ATOM 0 HD22 ASN A 17 16.617 4.200 -16.439 1.00 1.14 H new ATOM 295 N GLY A 18 20.506 1.867 -17.689 1.00 63.14 N ATOM 296 CA GLY A 18 21.778 1.473 -18.266 1.00 62.42 C ATOM 297 C GLY A 18 22.613 0.638 -17.315 1.00 13.54 C ATOM 298 O GLY A 18 23.822 0.838 -17.202 1.00 53.31 O ATOM 0 H GLY A 18 19.902 1.093 -17.415 1.00 63.14 H new ATOM 0 HA2 GLY A 18 21.599 0.907 -19.180 1.00 62.42 H new ATOM 0 HA3 GLY A 18 22.337 2.365 -18.548 1.00 62.42 H new ATOM 302 N GLN A 19 21.966 -0.297 -16.627 1.00 73.34 N ATOM 303 CA GLN A 19 22.657 -1.163 -15.679 1.00 13.42 C ATOM 304 C GLN A 19 23.929 -1.737 -16.293 1.00 2.23 C ATOM 305 O GLN A 19 24.872 -2.084 -15.580 1.00 75.21 O ATOM 306 CB GLN A 19 21.736 -2.298 -15.228 1.00 64.20 C ATOM 307 CG GLN A 19 22.481 -3.493 -14.654 1.00 74.11 C ATOM 308 CD GLN A 19 21.623 -4.320 -13.717 1.00 14.33 C ATOM 309 OE1 GLN A 19 20.488 -4.670 -14.042 1.00 31.32 O ATOM 310 NE2 GLN A 19 22.161 -4.636 -12.545 1.00 64.41 N ATOM 0 H GLN A 19 20.965 -0.474 -16.708 1.00 73.34 H new ATOM 0 HA GLN A 19 22.933 -0.563 -14.812 1.00 13.42 H new ATOM 0 HB2 GLN A 19 21.044 -1.917 -14.477 1.00 64.20 H new ATOM 0 HB3 GLN A 19 21.136 -2.627 -16.076 1.00 64.20 H new ATOM 0 HG2 GLN A 19 22.832 -4.124 -15.471 1.00 74.11 H new ATOM 0 HG3 GLN A 19 23.364 -3.143 -14.119 1.00 74.11 H new ATOM 0 HE21 GLN A 19 23.105 -4.325 -12.317 1.00 64.41 H new ATOM 0 HE22 GLN A 19 21.630 -5.190 -11.873 1.00 64.41 H new ATOM 319 N ILE A 20 23.949 -1.834 -17.618 1.00 3.13 N ATOM 320 CA ILE A 20 25.107 -2.365 -18.327 1.00 35.52 C ATOM 321 C ILE A 20 25.665 -1.344 -19.312 1.00 15.11 C ATOM 322 O ILE A 20 26.755 -1.521 -19.854 1.00 52.14 O ATOM 323 CB ILE A 20 24.756 -3.657 -19.088 1.00 72.51 C ATOM 324 CG1 ILE A 20 23.584 -4.371 -18.412 1.00 35.51 C ATOM 325 CG2 ILE A 20 25.968 -4.573 -19.164 1.00 22.30 C ATOM 326 CD1 ILE A 20 22.229 -3.887 -18.880 1.00 44.33 C ATOM 0 H ILE A 20 23.177 -1.552 -18.222 1.00 3.13 H new ATOM 0 HA ILE A 20 25.862 -2.589 -17.574 1.00 35.52 H new ATOM 0 HB ILE A 20 24.460 -3.394 -20.103 1.00 72.51 H new ATOM 0 HG12 ILE A 20 23.663 -5.441 -18.601 1.00 35.51 H new ATOM 0 HG13 ILE A 20 23.658 -4.232 -17.333 1.00 35.51 H new ATOM 0 HG21 ILE A 20 25.704 -5.482 -19.705 1.00 22.30 H new ATOM 0 HG22 ILE A 20 26.778 -4.063 -19.686 1.00 22.30 H new ATOM 0 HG23 ILE A 20 26.292 -4.832 -18.156 1.00 22.30 H new ATOM 0 HD11 ILE A 20 21.446 -4.437 -18.358 1.00 44.33 H new ATOM 0 HD12 ILE A 20 22.129 -2.823 -18.666 1.00 44.33 H new ATOM 0 HD13 ILE A 20 22.135 -4.052 -19.953 1.00 44.33 H new ATOM 338 N ALA A 21 24.910 -0.273 -19.537 1.00 33.42 N ATOM 339 CA ALA A 21 25.330 0.779 -20.453 1.00 44.04 C ATOM 340 C ALA A 21 25.758 2.030 -19.694 1.00 15.33 C ATOM 341 O ALA A 21 25.476 2.191 -18.506 1.00 53.20 O ATOM 342 CB ALA A 21 24.210 1.108 -21.429 1.00 0.21 C ATOM 0 H ALA A 21 24.004 -0.112 -19.097 1.00 33.42 H new ATOM 0 HA ALA A 21 26.190 0.415 -21.014 1.00 44.04 H new ATOM 0 HB1 ALA A 21 24.538 1.896 -22.107 1.00 0.21 H new ATOM 0 HB2 ALA A 21 23.955 0.218 -22.003 1.00 0.21 H new ATOM 0 HB3 ALA A 21 23.334 1.447 -20.876 1.00 0.21 H new ATOM 348 N PRO A 22 26.455 2.939 -20.392 1.00 72.53 N ATOM 349 CA PRO A 22 26.936 4.192 -19.803 1.00 31.51 C ATOM 350 C PRO A 22 25.800 5.159 -19.491 1.00 54.53 C ATOM 351 O PRO A 22 26.020 6.224 -18.914 1.00 70.42 O ATOM 352 CB PRO A 22 27.847 4.768 -20.890 1.00 15.12 C ATOM 353 CG PRO A 22 27.336 4.183 -22.161 1.00 51.33 C ATOM 354 CD PRO A 22 26.827 2.812 -21.811 1.00 53.45 C ATOM 0 HA PRO A 22 27.439 4.028 -18.850 1.00 31.51 H new ATOM 0 HB2 PRO A 22 27.801 5.857 -20.909 1.00 15.12 H new ATOM 0 HB3 PRO A 22 28.888 4.495 -20.719 1.00 15.12 H new ATOM 0 HG2 PRO A 22 26.541 4.799 -22.582 1.00 51.33 H new ATOM 0 HG3 PRO A 22 28.126 4.127 -22.910 1.00 51.33 H new ATOM 0 HD2 PRO A 22 25.973 2.531 -22.427 1.00 53.45 H new ATOM 0 HD3 PRO A 22 27.592 2.049 -21.959 1.00 53.45 H new ATOM 362 N GLU A 23 24.584 4.782 -19.877 1.00 5.33 N ATOM 363 CA GLU A 23 23.414 5.619 -19.638 1.00 21.41 C ATOM 364 C GLU A 23 23.176 5.806 -18.142 1.00 54.44 C ATOM 365 O GLU A 23 22.725 6.863 -17.703 1.00 53.31 O ATOM 366 CB GLU A 23 22.176 4.999 -20.289 1.00 53.53 C ATOM 367 CG GLU A 23 22.013 5.363 -21.756 1.00 23.23 C ATOM 368 CD GLU A 23 21.906 6.859 -21.978 1.00 34.15 C ATOM 369 OE1 GLU A 23 20.805 7.411 -21.769 1.00 1.34 O ATOM 370 OE2 GLU A 23 22.921 7.477 -22.360 1.00 53.21 O ATOM 0 H GLU A 23 24.384 3.904 -20.356 1.00 5.33 H new ATOM 0 HA GLU A 23 23.600 6.596 -20.084 1.00 21.41 H new ATOM 0 HB2 GLU A 23 22.232 3.914 -20.196 1.00 53.53 H new ATOM 0 HB3 GLU A 23 21.289 5.320 -19.743 1.00 53.53 H new ATOM 0 HG2 GLU A 23 22.862 4.976 -22.319 1.00 23.23 H new ATOM 0 HG3 GLU A 23 21.121 4.876 -22.150 1.00 23.23 H new ATOM 377 N ASN A 24 23.481 4.772 -17.366 1.00 24.10 N ATOM 378 CA ASN A 24 23.299 4.822 -15.920 1.00 24.42 C ATOM 379 C ASN A 24 24.023 6.024 -15.322 1.00 14.44 C ATOM 380 O ASN A 24 25.245 6.021 -15.182 1.00 31.31 O ATOM 381 CB ASN A 24 23.812 3.532 -15.276 1.00 22.12 C ATOM 382 CG ASN A 24 22.804 2.921 -14.322 1.00 13.42 C ATOM 383 OD1 ASN A 24 22.979 2.966 -13.104 1.00 72.50 O ATOM 384 ND2 ASN A 24 21.741 2.347 -14.873 1.00 14.22 N ATOM 0 H ASN A 24 23.855 3.889 -17.714 1.00 24.10 H new ATOM 0 HA ASN A 24 22.233 4.924 -15.716 1.00 24.42 H new ATOM 0 HB2 ASN A 24 24.053 2.810 -16.057 1.00 22.12 H new ATOM 0 HB3 ASN A 24 24.737 3.741 -14.738 1.00 22.12 H new ATOM 0 HD21 ASN A 24 21.028 1.920 -14.282 1.00 14.22 H new ATOM 0 HD22 ASN A 24 21.637 2.333 -15.888 1.00 14.22 H new