USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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 Single : A 1 LYS N :NH3+ -169:sc= -4.74! (180deg=-5.02!) 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 9 TYR OH : rot 180:sc= 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.388 F(o=-1,f=-0.39) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0719 F(o=-2.1,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.757 -0.576 -0.630 1.00 70.43 N ATOM 2 CA LYS A 1 1.999 -0.375 -2.054 1.00 73.51 C ATOM 3 C LYS A 1 2.958 0.788 -2.284 1.00 63.33 C ATOM 4 O LYS A 1 2.773 1.586 -3.203 1.00 13.34 O ATOM 5 CB LYS A 1 0.679 -0.114 -2.784 1.00 65.35 C ATOM 6 CG LYS A 1 -0.518 -0.002 -1.856 1.00 44.25 C ATOM 7 CD LYS A 1 -1.007 -1.369 -1.409 1.00 62.11 C ATOM 8 CE LYS A 1 -2.163 -1.856 -2.269 1.00 62.32 C ATOM 9 NZ LYS A 1 -3.321 -2.298 -1.444 1.00 2.35 N ATOM 0 H1 LYS A 1 1.258 -1.477 -0.487 1.00 70.43 H new ATOM 0 H2 LYS A 1 2.665 -0.599 -0.123 1.00 70.43 H new ATOM 0 H3 LYS A 1 1.176 0.204 -0.263 1.00 70.43 H new ATOM 0 HA LYS A 1 2.454 -1.282 -2.452 1.00 73.51 H new ATOM 0 HB2 LYS A 1 0.768 0.807 -3.361 1.00 65.35 H new ATOM 0 HB3 LYS A 1 0.502 -0.920 -3.496 1.00 65.35 H new ATOM 0 HG2 LYS A 1 -0.248 0.592 -0.983 1.00 44.25 H new ATOM 0 HG3 LYS A 1 -1.325 0.526 -2.364 1.00 44.25 H new ATOM 0 HD2 LYS A 1 -0.187 -2.085 -1.461 1.00 62.11 H new ATOM 0 HD3 LYS A 1 -1.323 -1.321 -0.367 1.00 62.11 H new ATOM 0 HE2 LYS A 1 -2.479 -1.057 -2.939 1.00 62.32 H new ATOM 0 HE3 LYS A 1 -1.827 -2.683 -2.895 1.00 62.32 H new ATOM 0 HZ1 LYS A 1 -4.088 -2.622 -2.067 1.00 2.35 H new ATOM 0 HZ2 LYS A 1 -3.027 -3.078 -0.822 1.00 2.35 H new ATOM 0 HZ3 LYS A 1 -3.659 -1.503 -0.865 1.00 2.35 H new ATOM 23 N VAL A 2 3.986 0.876 -1.445 1.00 54.43 N ATOM 24 CA VAL A 2 4.976 1.940 -1.559 1.00 51.42 C ATOM 25 C VAL A 2 6.373 1.428 -1.228 1.00 1.55 C ATOM 26 O VAL A 2 7.358 1.840 -1.839 1.00 71.25 O ATOM 27 CB VAL A 2 4.640 3.122 -0.630 1.00 31.23 C ATOM 28 CG1 VAL A 2 5.828 4.065 -0.514 1.00 33.22 C ATOM 29 CG2 VAL A 2 3.409 3.861 -1.132 1.00 71.10 C ATOM 0 H VAL A 2 4.154 0.223 -0.679 1.00 54.43 H new ATOM 0 HA VAL A 2 4.954 2.284 -2.593 1.00 51.42 H new ATOM 0 HB VAL A 2 4.420 2.730 0.363 1.00 31.23 H new ATOM 0 HG11 VAL A 2 5.572 4.894 0.146 1.00 33.22 H new ATOM 0 HG12 VAL A 2 6.682 3.526 -0.104 1.00 33.22 H new ATOM 0 HG13 VAL A 2 6.083 4.452 -1.500 1.00 33.22 H new ATOM 0 HG21 VAL A 2 3.186 4.693 -0.464 1.00 71.10 H new ATOM 0 HG22 VAL A 2 3.598 4.242 -2.136 1.00 71.10 H new ATOM 0 HG23 VAL A 2 2.560 3.178 -1.157 1.00 71.10 H new ATOM 39 N GLY A 3 6.451 0.527 -0.253 1.00 65.34 N ATOM 40 CA GLY A 3 7.733 -0.028 0.143 1.00 53.40 C ATOM 41 C GLY A 3 8.257 -1.045 -0.851 1.00 50.32 C ATOM 42 O GLY A 3 9.419 -1.446 -0.785 1.00 71.32 O ATOM 0 H GLY A 3 5.650 0.172 0.269 1.00 65.34 H new ATOM 0 HA2 GLY A 3 8.458 0.779 0.248 1.00 53.40 H new ATOM 0 HA3 GLY A 3 7.635 -0.498 1.122 1.00 53.40 H new ATOM 46 N PHE A 4 7.398 -1.464 -1.775 1.00 23.24 N ATOM 47 CA PHE A 4 7.780 -2.443 -2.785 1.00 65.25 C ATOM 48 C PHE A 4 8.424 -1.760 -3.989 1.00 11.14 C ATOM 49 O PHE A 4 9.440 -2.221 -4.508 1.00 43.05 O ATOM 50 CB PHE A 4 6.559 -3.248 -3.235 1.00 12.44 C ATOM 51 CG PHE A 4 5.607 -3.566 -2.117 1.00 71.02 C ATOM 52 CD1 PHE A 4 4.687 -2.625 -1.684 1.00 21.04 C ATOM 53 CD2 PHE A 4 5.632 -4.806 -1.500 1.00 65.41 C ATOM 54 CE1 PHE A 4 3.809 -2.915 -0.656 1.00 5.12 C ATOM 55 CE2 PHE A 4 4.757 -5.102 -0.472 1.00 61.13 C ATOM 56 CZ PHE A 4 3.845 -4.155 -0.049 1.00 4.12 C ATOM 0 H PHE A 4 6.433 -1.141 -1.845 1.00 23.24 H new ATOM 0 HA PHE A 4 8.509 -3.120 -2.340 1.00 65.25 H new ATOM 0 HB2 PHE A 4 6.029 -2.689 -4.006 1.00 12.44 H new ATOM 0 HB3 PHE A 4 6.895 -4.179 -3.691 1.00 12.44 H new ATOM 0 HD1 PHE A 4 4.655 -1.654 -2.155 1.00 21.04 H new ATOM 0 HD2 PHE A 4 6.344 -5.550 -1.826 1.00 65.41 H new ATOM 0 HE1 PHE A 4 3.096 -2.173 -0.328 1.00 5.12 H new ATOM 0 HE2 PHE A 4 4.786 -6.073 0.000 1.00 61.13 H new ATOM 0 HZ PHE A 4 3.161 -4.384 0.755 1.00 4.12 H new ATOM 66 N PHE A 5 7.824 -0.658 -4.426 1.00 51.04 N ATOM 67 CA PHE A 5 8.336 0.089 -5.569 1.00 44.01 C ATOM 68 C PHE A 5 9.659 0.768 -5.226 1.00 63.22 C ATOM 69 O PHE A 5 10.505 0.980 -6.095 1.00 42.41 O ATOM 70 CB PHE A 5 7.315 1.135 -6.021 1.00 5.32 C ATOM 71 CG PHE A 5 5.926 0.588 -6.180 1.00 30.45 C ATOM 72 CD1 PHE A 5 5.098 0.434 -5.080 1.00 14.25 C ATOM 73 CD2 PHE A 5 5.448 0.226 -7.429 1.00 23.52 C ATOM 74 CE1 PHE A 5 3.818 -0.069 -5.222 1.00 62.21 C ATOM 75 CE2 PHE A 5 4.170 -0.278 -7.578 1.00 11.04 C ATOM 76 CZ PHE A 5 3.354 -0.427 -6.473 1.00 3.32 C ATOM 0 H PHE A 5 6.983 -0.262 -4.006 1.00 51.04 H new ATOM 0 HA PHE A 5 8.509 -0.615 -6.383 1.00 44.01 H new ATOM 0 HB2 PHE A 5 7.295 1.949 -5.296 1.00 5.32 H new ATOM 0 HB3 PHE A 5 7.640 1.561 -6.970 1.00 5.32 H new ATOM 0 HD1 PHE A 5 5.457 0.710 -4.100 1.00 14.25 H new ATOM 0 HD2 PHE A 5 6.082 0.339 -8.296 1.00 23.52 H new ATOM 0 HE1 PHE A 5 3.182 -0.182 -4.356 1.00 62.21 H new ATOM 0 HE2 PHE A 5 3.809 -0.555 -8.557 1.00 11.04 H new ATOM 0 HZ PHE A 5 2.356 -0.823 -6.587 1.00 3.32 H new ATOM 86 N LYS A 6 9.831 1.106 -3.953 1.00 11.41 N ATOM 87 CA LYS A 6 11.050 1.761 -3.492 1.00 71.42 C ATOM 88 C LYS A 6 12.280 0.929 -3.843 1.00 35.00 C ATOM 89 O LYS A 6 13.337 1.472 -4.164 1.00 54.14 O ATOM 90 CB LYS A 6 10.990 1.989 -1.980 1.00 42.42 C ATOM 91 CG LYS A 6 11.034 3.455 -1.585 1.00 3.33 C ATOM 92 CD LYS A 6 10.117 3.743 -0.408 1.00 54.35 C ATOM 93 CE LYS A 6 10.884 3.765 0.905 1.00 53.13 C ATOM 94 NZ LYS A 6 11.410 5.123 1.217 1.00 30.33 N ATOM 0 H LYS A 6 9.141 0.937 -3.221 1.00 11.41 H new ATOM 0 HA LYS A 6 11.128 2.724 -3.996 1.00 71.42 H new ATOM 0 HB2 LYS A 6 10.075 1.543 -1.590 1.00 42.42 H new ATOM 0 HB3 LYS A 6 11.824 1.469 -1.509 1.00 42.42 H new ATOM 0 HG2 LYS A 6 12.056 3.733 -1.328 1.00 3.33 H new ATOM 0 HG3 LYS A 6 10.741 4.071 -2.435 1.00 3.33 H new ATOM 0 HD2 LYS A 6 9.622 4.703 -0.557 1.00 54.35 H new ATOM 0 HD3 LYS A 6 9.335 2.985 -0.361 1.00 54.35 H new ATOM 0 HE2 LYS A 6 10.231 3.434 1.713 1.00 53.13 H new ATOM 0 HE3 LYS A 6 11.712 3.058 0.854 1.00 53.13 H new ATOM 0 HZ1 LYS A 6 11.926 5.096 2.119 1.00 30.33 H new ATOM 0 HZ2 LYS A 6 12.053 5.429 0.459 1.00 30.33 H new ATOM 0 HZ3 LYS A 6 10.618 5.793 1.291 1.00 30.33 H new ATOM 108 N ARG A 7 12.133 -0.390 -3.780 1.00 65.53 N ATOM 109 CA ARG A 7 13.232 -1.296 -4.092 1.00 25.43 C ATOM 110 C ARG A 7 12.992 -2.006 -5.421 1.00 20.10 C ATOM 111 O ARG A 7 13.917 -2.557 -6.017 1.00 42.41 O ATOM 112 CB ARG A 7 13.404 -2.327 -2.975 1.00 32.44 C ATOM 113 CG ARG A 7 14.549 -2.013 -2.026 1.00 62.12 C ATOM 114 CD ARG A 7 14.052 -1.340 -0.756 1.00 62.23 C ATOM 115 NE ARG A 7 14.861 -0.177 -0.400 1.00 61.44 N ATOM 116 CZ ARG A 7 14.752 0.468 0.755 1.00 15.13 C ATOM 117 NH1 ARG A 7 13.872 0.066 1.662 1.00 11.03 N ATOM 118 NH2 ARG A 7 15.523 1.518 1.006 1.00 42.11 N ATOM 0 H ARG A 7 11.264 -0.855 -3.516 1.00 65.53 H new ATOM 0 HA ARG A 7 14.144 -0.705 -4.175 1.00 25.43 H new ATOM 0 HB2 ARG A 7 12.477 -2.390 -2.404 1.00 32.44 H new ATOM 0 HB3 ARG A 7 13.571 -3.308 -3.420 1.00 32.44 H new ATOM 0 HG2 ARG A 7 15.073 -2.934 -1.770 1.00 62.12 H new ATOM 0 HG3 ARG A 7 15.269 -1.364 -2.525 1.00 62.12 H new ATOM 0 HD2 ARG A 7 13.015 -1.033 -0.891 1.00 62.23 H new ATOM 0 HD3 ARG A 7 14.068 -2.057 0.064 1.00 62.23 H new ATOM 0 HE ARG A 7 15.547 0.158 -1.076 1.00 61.44 H new ATOM 0 HH11 ARG A 7 13.277 -0.741 1.473 1.00 11.03 H new ATOM 0 HH12 ARG A 7 13.790 0.563 2.549 1.00 11.03 H new ATOM 0 HH21 ARG A 7 16.201 1.831 0.311 1.00 42.11 H new ATOM 0 HH22 ARG A 7 15.438 2.013 1.894 1.00 42.11 H new ATOM 132 N GLN A 8 11.744 -1.989 -5.878 1.00 1.31 N ATOM 133 CA GLN A 8 11.383 -2.632 -7.136 1.00 14.33 C ATOM 134 C GLN A 8 11.520 -1.660 -8.303 1.00 62.01 C ATOM 135 O GLN A 8 12.079 -2.002 -9.346 1.00 2.44 O ATOM 136 CB GLN A 8 9.951 -3.165 -7.067 1.00 33.41 C ATOM 137 CG GLN A 8 9.566 -4.030 -8.256 1.00 60.34 C ATOM 138 CD GLN A 8 8.101 -3.899 -8.624 1.00 42.01 C ATOM 139 OE1 GLN A 8 7.750 -3.223 -9.591 1.00 42.43 O ATOM 140 NE2 GLN A 8 7.236 -4.547 -7.852 1.00 65.03 N ATOM 0 H GLN A 8 10.967 -1.537 -5.396 1.00 1.31 H new ATOM 0 HA GLN A 8 12.067 -3.465 -7.299 1.00 14.33 H new ATOM 0 HB2 GLN A 8 9.832 -3.746 -6.152 1.00 33.41 H new ATOM 0 HB3 GLN A 8 9.262 -2.323 -7.002 1.00 33.41 H new ATOM 0 HG2 GLN A 8 10.178 -3.754 -9.114 1.00 60.34 H new ATOM 0 HG3 GLN A 8 9.788 -5.073 -8.029 1.00 60.34 H new ATOM 0 HE21 GLN A 8 7.571 -5.096 -7.060 1.00 65.03 H new ATOM 0 HE22 GLN A 8 6.237 -4.496 -8.051 1.00 65.03 H new ATOM 149 N TYR A 9 11.007 -0.448 -8.121 1.00 72.53 N ATOM 150 CA TYR A 9 11.070 0.572 -9.161 1.00 12.13 C ATOM 151 C TYR A 9 12.513 0.987 -9.430 1.00 1.23 C ATOM 152 O TYR A 9 12.917 1.165 -10.579 1.00 51.11 O ATOM 153 CB TYR A 9 10.243 1.794 -8.756 1.00 21.20 C ATOM 154 CG TYR A 9 10.231 2.889 -9.798 1.00 74.15 C ATOM 155 CD1 TYR A 9 11.365 3.652 -10.046 1.00 10.32 C ATOM 156 CD2 TYR A 9 9.085 3.161 -10.535 1.00 74.14 C ATOM 157 CE1 TYR A 9 11.358 4.654 -10.997 1.00 2.42 C ATOM 158 CE2 TYR A 9 9.069 4.160 -11.489 1.00 62.13 C ATOM 159 CZ TYR A 9 10.208 4.904 -11.716 1.00 62.12 C ATOM 160 OH TYR A 9 10.196 5.901 -12.665 1.00 24.14 O ATOM 0 H TYR A 9 10.543 -0.148 -7.263 1.00 72.53 H new ATOM 0 HA TYR A 9 10.656 0.148 -10.076 1.00 12.13 H new ATOM 0 HB2 TYR A 9 9.218 1.480 -8.560 1.00 21.20 H new ATOM 0 HB3 TYR A 9 10.637 2.196 -7.823 1.00 21.20 H new ATOM 0 HD1 TYR A 9 12.268 3.459 -9.486 1.00 10.32 H new ATOM 0 HD2 TYR A 9 8.191 2.581 -10.359 1.00 74.14 H new ATOM 0 HE1 TYR A 9 12.248 5.238 -11.176 1.00 2.42 H new ATOM 0 HE2 TYR A 9 8.170 4.357 -12.054 1.00 62.13 H new ATOM 0 HH TYR A 9 9.310 5.946 -13.081 1.00 24.14 H new ATOM 170 N LYS A 10 13.287 1.139 -8.361 1.00 0.55 N ATOM 171 CA LYS A 10 14.686 1.532 -8.478 1.00 25.51 C ATOM 172 C LYS A 10 15.494 0.456 -9.197 1.00 25.34 C ATOM 173 O LYS A 10 16.437 0.760 -9.927 1.00 72.42 O ATOM 174 CB LYS A 10 15.282 1.792 -7.093 1.00 25.13 C ATOM 175 CG LYS A 10 15.718 0.528 -6.371 1.00 13.54 C ATOM 176 CD LYS A 10 16.145 0.822 -4.942 1.00 60.32 C ATOM 177 CE LYS A 10 17.615 1.206 -4.868 1.00 13.41 C ATOM 178 NZ LYS A 10 17.877 2.189 -3.780 1.00 54.00 N ATOM 0 H LYS A 10 12.969 0.996 -7.403 1.00 0.55 H new ATOM 0 HA LYS A 10 14.732 2.450 -9.064 1.00 25.51 H new ATOM 0 HB2 LYS A 10 16.140 2.456 -7.195 1.00 25.13 H new ATOM 0 HB3 LYS A 10 14.546 2.314 -6.482 1.00 25.13 H new ATOM 0 HG2 LYS A 10 14.899 -0.191 -6.366 1.00 13.54 H new ATOM 0 HG3 LYS A 10 16.544 0.066 -6.911 1.00 13.54 H new ATOM 0 HD2 LYS A 10 15.536 1.631 -4.538 1.00 60.32 H new ATOM 0 HD3 LYS A 10 15.965 -0.054 -4.320 1.00 60.32 H new ATOM 0 HE2 LYS A 10 18.216 0.312 -4.702 1.00 13.41 H new ATOM 0 HE3 LYS A 10 17.929 1.629 -5.823 1.00 13.41 H new ATOM 0 HZ1 LYS A 10 18.890 2.425 -3.762 1.00 54.00 H new ATOM 0 HZ2 LYS A 10 17.323 3.052 -3.951 1.00 54.00 H new ATOM 0 HZ3 LYS A 10 17.602 1.777 -2.866 1.00 54.00 H new ATOM 192 N GLU A 11 15.118 -0.801 -8.985 1.00 32.52 N ATOM 193 CA GLU A 11 15.808 -1.921 -9.614 1.00 22.32 C ATOM 194 C GLU A 11 15.410 -2.051 -11.081 1.00 74.31 C ATOM 195 O GLU A 11 16.220 -2.436 -11.923 1.00 60.44 O ATOM 196 CB GLU A 11 15.497 -3.223 -8.872 1.00 53.12 C ATOM 197 CG GLU A 11 14.536 -4.133 -9.618 1.00 35.32 C ATOM 198 CD GLU A 11 14.136 -5.350 -8.806 1.00 14.22 C ATOM 199 OE1 GLU A 11 14.231 -5.290 -7.562 1.00 4.31 O ATOM 200 OE2 GLU A 11 13.728 -6.361 -9.413 1.00 75.53 O ATOM 0 H GLU A 11 14.340 -1.069 -8.383 1.00 32.52 H new ATOM 0 HA GLU A 11 16.880 -1.729 -9.562 1.00 22.32 H new ATOM 0 HB2 GLU A 11 16.428 -3.761 -8.693 1.00 53.12 H new ATOM 0 HB3 GLU A 11 15.074 -2.983 -7.896 1.00 53.12 H new ATOM 0 HG2 GLU A 11 13.642 -3.570 -9.886 1.00 35.32 H new ATOM 0 HG3 GLU A 11 14.999 -4.458 -10.550 1.00 35.32 H new ATOM 207 N MET A 12 14.155 -1.728 -11.378 1.00 44.44 N ATOM 208 CA MET A 12 13.649 -1.807 -12.744 1.00 20.54 C ATOM 209 C MET A 12 14.119 -0.613 -13.568 1.00 71.45 C ATOM 210 O MET A 12 14.148 -0.669 -14.797 1.00 73.35 O ATOM 211 CB MET A 12 12.120 -1.870 -12.741 1.00 24.25 C ATOM 212 CG MET A 12 11.457 -0.528 -13.002 1.00 74.14 C ATOM 213 SD MET A 12 9.699 -0.533 -12.601 1.00 12.51 S ATOM 214 CE MET A 12 9.079 0.662 -13.783 1.00 14.04 C ATOM 0 H MET A 12 13.471 -1.409 -10.692 1.00 44.44 H new ATOM 0 HA MET A 12 14.042 -2.716 -13.199 1.00 20.54 H new ATOM 0 HB2 MET A 12 11.792 -2.582 -13.499 1.00 24.25 H new ATOM 0 HB3 MET A 12 11.782 -2.252 -11.778 1.00 24.25 H new ATOM 0 HG2 MET A 12 11.958 0.241 -12.414 1.00 74.14 H new ATOM 0 HG3 MET A 12 11.586 -0.261 -14.051 1.00 74.14 H new ATOM 0 HE1 MET A 12 8.001 0.770 -13.660 1.00 14.04 H new ATOM 0 HE2 MET A 12 9.562 1.625 -13.614 1.00 14.04 H new ATOM 0 HE3 MET A 12 9.296 0.319 -14.795 1.00 14.04 H new ATOM 224 N MET A 13 14.486 0.465 -12.884 1.00 54.22 N ATOM 225 CA MET A 13 14.955 1.672 -13.555 1.00 11.21 C ATOM 226 C MET A 13 16.444 1.574 -13.872 1.00 33.10 C ATOM 227 O MET A 13 16.897 2.043 -14.915 1.00 71.04 O ATOM 228 CB MET A 13 14.687 2.902 -12.685 1.00 31.21 C ATOM 229 CG MET A 13 15.206 4.197 -13.287 1.00 45.20 C ATOM 230 SD MET A 13 13.886 5.363 -13.672 1.00 11.14 S ATOM 231 CE MET A 13 13.093 4.535 -15.047 1.00 71.34 C ATOM 0 H MET A 13 14.468 0.528 -11.866 1.00 54.22 H new ATOM 0 HA MET A 13 14.408 1.773 -14.492 1.00 11.21 H new ATOM 0 HB2 MET A 13 13.613 2.993 -12.519 1.00 31.21 H new ATOM 0 HB3 MET A 13 15.149 2.754 -11.709 1.00 31.21 H new ATOM 0 HG2 MET A 13 15.905 4.662 -12.591 1.00 45.20 H new ATOM 0 HG3 MET A 13 15.764 3.972 -14.196 1.00 45.20 H new ATOM 0 HE1 MET A 13 12.253 5.135 -15.398 1.00 71.34 H new ATOM 0 HE2 MET A 13 13.811 4.406 -15.857 1.00 71.34 H new ATOM 0 HE3 MET A 13 12.731 3.559 -14.724 1.00 71.34 H new ATOM 241 N GLU A 14 17.198 0.962 -12.965 1.00 25.22 N ATOM 242 CA GLU A 14 18.636 0.804 -13.149 1.00 43.11 C ATOM 243 C GLU A 14 18.937 -0.274 -14.187 1.00 11.15 C ATOM 244 O GLU A 14 19.958 -0.223 -14.871 1.00 25.15 O ATOM 245 CB GLU A 14 19.307 0.450 -11.820 1.00 64.14 C ATOM 246 CG GLU A 14 18.997 -0.957 -11.338 1.00 24.11 C ATOM 247 CD GLU A 14 19.742 -1.315 -10.066 1.00 70.24 C ATOM 248 OE1 GLU A 14 20.933 -1.680 -10.158 1.00 54.01 O ATOM 249 OE2 GLU A 14 19.133 -1.230 -8.979 1.00 61.22 O ATOM 0 H GLU A 14 16.838 0.568 -12.096 1.00 25.22 H new ATOM 0 HA GLU A 14 19.037 1.752 -13.509 1.00 43.11 H new ATOM 0 HB2 GLU A 14 20.386 0.559 -11.927 1.00 64.14 H new ATOM 0 HB3 GLU A 14 18.989 1.164 -11.060 1.00 64.14 H new ATOM 0 HG2 GLU A 14 17.925 -1.050 -11.165 1.00 24.11 H new ATOM 0 HG3 GLU A 14 19.257 -1.671 -12.120 1.00 24.11 H new ATOM 256 N GLU A 15 18.039 -1.248 -14.296 1.00 22.30 N ATOM 257 CA GLU A 15 18.209 -2.339 -15.249 1.00 23.14 C ATOM 258 C GLU A 15 17.889 -1.877 -16.667 1.00 62.34 C ATOM 259 O GLU A 15 18.485 -2.351 -17.635 1.00 14.33 O ATOM 260 CB GLU A 15 17.313 -3.520 -14.871 1.00 20.34 C ATOM 261 CG GLU A 15 15.837 -3.274 -15.137 1.00 24.32 C ATOM 262 CD GLU A 15 14.983 -4.496 -14.860 1.00 61.12 C ATOM 263 OE1 GLU A 15 15.491 -5.442 -14.221 1.00 55.40 O ATOM 264 OE2 GLU A 15 13.808 -4.507 -15.283 1.00 21.34 O ATOM 0 H GLU A 15 17.188 -1.304 -13.737 1.00 22.30 H new ATOM 0 HA GLU A 15 19.251 -2.658 -15.216 1.00 23.14 H new ATOM 0 HB2 GLU A 15 17.632 -4.400 -15.429 1.00 20.34 H new ATOM 0 HB3 GLU A 15 17.450 -3.745 -13.813 1.00 20.34 H new ATOM 0 HG2 GLU A 15 15.493 -2.447 -14.517 1.00 24.32 H new ATOM 0 HG3 GLU A 15 15.704 -2.970 -16.175 1.00 24.32 H new ATOM 271 N ALA A 16 16.944 -0.950 -16.782 1.00 60.14 N ATOM 272 CA ALA A 16 16.545 -0.423 -18.081 1.00 42.25 C ATOM 273 C ALA A 16 17.330 0.838 -18.427 1.00 3.03 C ATOM 274 O ALA A 16 17.275 1.325 -19.555 1.00 10.41 O ATOM 275 CB ALA A 16 15.051 -0.138 -18.099 1.00 52.22 C ATOM 0 H ALA A 16 16.440 -0.548 -15.991 1.00 60.14 H new ATOM 0 HA ALA A 16 16.769 -1.177 -18.835 1.00 42.25 H new ATOM 0 HB1 ALA A 16 14.767 0.255 -19.075 1.00 52.22 H new ATOM 0 HB2 ALA A 16 14.502 -1.060 -17.906 1.00 52.22 H new ATOM 0 HB3 ALA A 16 14.811 0.595 -17.329 1.00 52.22 H new ATOM 281 N ASN A 17 18.060 1.362 -17.447 1.00 65.33 N ATOM 282 CA ASN A 17 18.856 2.567 -17.648 1.00 2.31 C ATOM 283 C ASN A 17 20.225 2.225 -18.228 1.00 40.44 C ATOM 284 O ASN A 17 20.971 3.109 -18.650 1.00 34.34 O ATOM 285 CB ASN A 17 19.024 3.319 -16.326 1.00 33.33 C ATOM 286 CG ASN A 17 18.008 4.433 -16.161 1.00 61.12 C ATOM 287 OD1 ASN A 17 16.825 4.244 -16.733 1.00 53.31 O flip ATOM 288 ND2 ASN A 17 18.285 5.451 -15.527 1.00 73.31 N flip ATOM 0 H ASN A 17 18.116 0.971 -16.507 1.00 65.33 H new ATOM 0 HA ASN A 17 18.330 3.205 -18.358 1.00 2.31 H new ATOM 0 HB2 ASN A 17 18.928 2.617 -15.497 1.00 33.33 H new ATOM 0 HB3 ASN A 17 20.029 3.737 -16.274 1.00 33.33 H new ATOM 0 HD21 ASN A 17 19.208 5.553 -15.104 1.00 73.31 H new ATOM 0 HD22 ASN A 17 17.592 6.192 -15.424 1.00 73.31 H new ATOM 295 N GLY A 18 20.548 0.936 -18.248 1.00 25.24 N ATOM 296 CA GLY A 18 21.827 0.499 -18.779 1.00 14.42 C ATOM 297 C GLY A 18 22.662 -0.235 -17.749 1.00 2.31 C ATOM 298 O GLY A 18 23.870 -0.017 -17.652 1.00 35.14 O ATOM 0 H GLY A 18 19.947 0.186 -17.906 1.00 25.24 H new ATOM 0 HA2 GLY A 18 21.657 -0.153 -19.636 1.00 14.42 H new ATOM 0 HA3 GLY A 18 22.381 1.365 -19.142 1.00 14.42 H new ATOM 302 N GLN A 19 22.018 -1.105 -16.978 1.00 2.10 N ATOM 303 CA GLN A 19 22.710 -1.871 -15.949 1.00 25.33 C ATOM 304 C GLN A 19 23.988 -2.495 -16.501 1.00 73.32 C ATOM 305 O GLN A 19 24.929 -2.768 -15.756 1.00 45.41 O ATOM 306 CB GLN A 19 21.794 -2.963 -15.393 1.00 64.11 C ATOM 307 CG GLN A 19 22.542 -4.090 -14.699 1.00 3.21 C ATOM 308 CD GLN A 19 21.682 -4.829 -13.693 1.00 53.13 C ATOM 309 OE1 GLN A 19 20.496 -5.064 -13.928 1.00 30.31 O ATOM 310 NE2 GLN A 19 22.275 -5.200 -12.565 1.00 4.10 N ATOM 0 H GLN A 19 21.019 -1.297 -17.047 1.00 2.10 H new ATOM 0 HA GLN A 19 22.980 -1.188 -15.143 1.00 25.33 H new ATOM 0 HB2 GLN A 19 21.094 -2.514 -14.688 1.00 64.11 H new ATOM 0 HB3 GLN A 19 21.202 -3.379 -16.208 1.00 64.11 H new ATOM 0 HG2 GLN A 19 22.906 -4.794 -15.447 1.00 3.21 H new ATOM 0 HG3 GLN A 19 23.417 -3.682 -14.193 1.00 3.21 H new ATOM 0 HE21 GLN A 19 23.260 -4.984 -12.412 1.00 4.10 H new ATOM 0 HE22 GLN A 19 21.746 -5.701 -11.851 1.00 4.10 H new ATOM 319 N ILE A 20 24.012 -2.719 -17.811 1.00 24.33 N ATOM 320 CA ILE A 20 25.174 -3.310 -18.462 1.00 65.53 C ATOM 321 C ILE A 20 25.729 -2.387 -19.542 1.00 15.12 C ATOM 322 O ILE A 20 26.821 -2.610 -20.063 1.00 12.20 O ATOM 323 CB ILE A 20 24.833 -4.673 -19.094 1.00 22.01 C ATOM 324 CG1 ILE A 20 23.664 -5.324 -18.353 1.00 74.52 C ATOM 325 CG2 ILE A 20 26.051 -5.584 -19.077 1.00 63.43 C ATOM 326 CD1 ILE A 20 22.308 -4.896 -18.869 1.00 72.34 C ATOM 0 H ILE A 20 23.241 -2.500 -18.441 1.00 24.33 H new ATOM 0 HA ILE A 20 25.928 -3.455 -17.689 1.00 65.53 H new ATOM 0 HB ILE A 20 24.538 -4.513 -20.131 1.00 22.01 H new ATOM 0 HG12 ILE A 20 23.750 -6.407 -18.436 1.00 74.52 H new ATOM 0 HG13 ILE A 20 23.734 -5.079 -17.293 1.00 74.52 H new ATOM 0 HG21 ILE A 20 25.794 -6.543 -19.527 1.00 63.43 H new ATOM 0 HG22 ILE A 20 26.859 -5.122 -19.644 1.00 63.43 H new ATOM 0 HG23 ILE A 20 26.374 -5.741 -18.048 1.00 63.43 H new ATOM 0 HD11 ILE A 20 21.527 -5.397 -18.297 1.00 72.34 H new ATOM 0 HD12 ILE A 20 22.202 -3.817 -18.761 1.00 72.34 H new ATOM 0 HD13 ILE A 20 22.217 -5.166 -19.921 1.00 72.34 H new ATOM 338 N ALA A 21 24.968 -1.348 -19.871 1.00 41.04 N ATOM 339 CA ALA A 21 25.384 -0.388 -20.886 1.00 5.21 C ATOM 340 C ALA A 21 25.803 0.934 -20.252 1.00 4.24 C ATOM 341 O ALA A 21 25.518 1.209 -19.086 1.00 13.20 O ATOM 342 CB ALA A 21 24.264 -0.162 -21.890 1.00 41.13 C ATOM 0 H ALA A 21 24.061 -1.150 -19.449 1.00 41.04 H new ATOM 0 HA ALA A 21 26.247 -0.801 -21.408 1.00 5.21 H new ATOM 0 HB1 ALA A 21 24.589 0.557 -22.642 1.00 41.13 H new ATOM 0 HB2 ALA A 21 24.014 -1.106 -22.375 1.00 41.13 H new ATOM 0 HB3 ALA A 21 23.385 0.225 -21.374 1.00 41.13 H new ATOM 348 N PRO A 22 26.498 1.773 -21.034 1.00 54.35 N ATOM 349 CA PRO A 22 26.971 3.081 -20.570 1.00 32.42 C ATOM 350 C PRO A 22 25.829 4.068 -20.357 1.00 12.33 C ATOM 351 O PRO A 22 26.042 5.185 -19.886 1.00 43.01 O ATOM 352 CB PRO A 22 27.881 3.553 -21.706 1.00 61.22 C ATOM 353 CG PRO A 22 27.377 2.844 -22.915 1.00 74.42 C ATOM 354 CD PRO A 22 26.874 1.511 -22.434 1.00 33.22 C ATOM 0 HA PRO A 22 27.472 3.014 -19.604 1.00 32.42 H new ATOM 0 HB2 PRO A 22 27.829 4.635 -21.831 1.00 61.22 H new ATOM 0 HB3 PRO A 22 28.924 3.305 -21.507 1.00 61.22 H new ATOM 0 HG2 PRO A 22 26.580 3.411 -23.396 1.00 74.42 H new ATOM 0 HG3 PRO A 22 28.170 2.719 -23.653 1.00 74.42 H new ATOM 0 HD2 PRO A 22 26.022 1.167 -23.021 1.00 33.22 H new ATOM 0 HD3 PRO A 22 27.643 0.742 -22.506 1.00 33.22 H new ATOM 362 N GLU A 23 24.617 3.649 -20.706 1.00 34.33 N ATOM 363 CA GLU A 23 23.441 4.498 -20.552 1.00 43.12 C ATOM 364 C GLU A 23 23.202 4.836 -19.083 1.00 44.24 C ATOM 365 O GLU A 23 22.754 5.933 -18.753 1.00 73.12 O ATOM 366 CB GLU A 23 22.206 3.808 -21.136 1.00 4.34 C ATOM 367 CG GLU A 23 22.037 4.025 -22.630 1.00 63.30 C ATOM 368 CD GLU A 23 20.915 4.991 -22.956 1.00 60.24 C ATOM 369 OE1 GLU A 23 19.754 4.690 -22.607 1.00 41.31 O ATOM 370 OE2 GLU A 23 21.197 6.046 -23.561 1.00 0.43 O ATOM 0 H GLU A 23 24.423 2.727 -21.097 1.00 34.33 H new ATOM 0 HA GLU A 23 23.621 5.426 -21.095 1.00 43.12 H new ATOM 0 HB2 GLU A 23 22.270 2.738 -20.938 1.00 4.34 H new ATOM 0 HB3 GLU A 23 21.318 4.175 -20.621 1.00 4.34 H new ATOM 0 HG2 GLU A 23 22.970 4.404 -23.046 1.00 63.30 H new ATOM 0 HG3 GLU A 23 21.839 3.068 -23.112 1.00 63.30 H new ATOM 377 N ASN A 24 23.505 3.885 -18.206 1.00 64.55 N ATOM 378 CA ASN A 24 23.323 4.080 -16.773 1.00 11.12 C ATOM 379 C ASN A 24 24.049 5.335 -16.298 1.00 52.32 C ATOM 380 O ASN A 24 25.271 5.343 -16.158 1.00 70.31 O ATOM 381 CB ASN A 24 23.832 2.861 -16.002 1.00 20.43 C ATOM 382 CG ASN A 24 22.819 2.348 -14.996 1.00 3.52 C ATOM 383 OD1 ASN A 24 21.765 1.710 -15.490 1.00 63.24 O flip ATOM 384 ND2 ASN A 24 22.983 2.525 -13.788 1.00 41.14 N flip ATOM 0 H ASN A 24 23.878 2.971 -18.463 1.00 64.55 H new ATOM 0 HA ASN A 24 22.257 4.204 -16.582 1.00 11.12 H new ATOM 0 HB2 ASN A 24 24.076 2.065 -16.706 1.00 20.43 H new ATOM 0 HB3 ASN A 24 24.755 3.122 -15.484 1.00 20.43 H new ATOM 0 HD21 ASN A 24 23.809 3.021 -13.453 1.00 41.14 H new ATOM 0 HD22 ASN A 24 22.293 2.175 -13.123 1.00 41.14 H new