USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=1 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.03 K(o=-1,f=-0.37) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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=-0.09) 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 19 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 24 ASN : amide:sc= -2.14 K(o=-2.1,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.668 -0.938 -0.890 1.00 25.11 N ATOM 2 CA LYS A 1 1.504 -1.031 -2.081 1.00 24.21 C ATOM 3 C LYS A 1 2.298 0.254 -2.290 1.00 43.33 C ATOM 4 O LYS A 1 1.896 1.126 -3.061 1.00 71.44 O ATOM 5 CB LYS A 1 0.643 -1.318 -3.313 1.00 12.52 C ATOM 6 CG LYS A 1 0.890 -2.686 -3.924 1.00 5.13 C ATOM 7 CD LYS A 1 -0.143 -3.699 -3.461 1.00 13.33 C ATOM 8 CE LYS A 1 -1.446 -3.558 -4.233 1.00 60.43 C ATOM 9 NZ LYS A 1 -1.496 -4.474 -5.407 1.00 13.04 N ATOM 0 H1 LYS A 1 0.137 -1.824 -0.768 1.00 25.11 H new ATOM 0 H2 LYS A 1 1.268 -0.777 -0.056 1.00 25.11 H new ATOM 0 H3 LYS A 1 0.001 -0.147 -0.995 1.00 25.11 H new ATOM 0 HA LYS A 1 2.207 -1.852 -1.938 1.00 24.21 H new ATOM 0 HB2 LYS A 1 -0.409 -1.237 -3.037 1.00 12.52 H new ATOM 0 HB3 LYS A 1 0.835 -0.553 -4.066 1.00 12.52 H new ATOM 0 HG2 LYS A 1 0.864 -2.610 -5.011 1.00 5.13 H new ATOM 0 HG3 LYS A 1 1.887 -3.032 -3.652 1.00 5.13 H new ATOM 0 HD2 LYS A 1 0.251 -4.707 -3.591 1.00 13.33 H new ATOM 0 HD3 LYS A 1 -0.333 -3.566 -2.396 1.00 13.33 H new ATOM 0 HE2 LYS A 1 -2.285 -3.770 -3.571 1.00 60.43 H new ATOM 0 HE3 LYS A 1 -1.559 -2.528 -4.571 1.00 60.43 H new ATOM 0 HZ1 LYS A 1 -2.399 -4.348 -5.907 1.00 13.04 H new ATOM 0 HZ2 LYS A 1 -0.710 -4.255 -6.052 1.00 13.04 H new ATOM 0 HZ3 LYS A 1 -1.414 -5.459 -5.083 1.00 13.04 H new ATOM 23 N VAL A 2 3.429 0.366 -1.600 1.00 32.40 N ATOM 24 CA VAL A 2 4.280 1.544 -1.712 1.00 65.45 C ATOM 25 C VAL A 2 5.725 1.213 -1.355 1.00 43.25 C ATOM 26 O VAL A 2 6.660 1.697 -1.993 1.00 74.34 O ATOM 27 CB VAL A 2 3.786 2.683 -0.802 1.00 32.13 C ATOM 28 CG1 VAL A 2 4.807 3.810 -0.753 1.00 75.44 C ATOM 29 CG2 VAL A 2 2.435 3.196 -1.277 1.00 40.32 C ATOM 0 H VAL A 2 3.777 -0.346 -0.957 1.00 32.40 H new ATOM 0 HA VAL A 2 4.231 1.872 -2.750 1.00 65.45 H new ATOM 0 HB VAL A 2 3.666 2.291 0.208 1.00 32.13 H new ATOM 0 HG11 VAL A 2 4.440 4.606 -0.105 1.00 75.44 H new ATOM 0 HG12 VAL A 2 5.750 3.429 -0.362 1.00 75.44 H new ATOM 0 HG13 VAL A 2 4.963 4.203 -1.757 1.00 75.44 H new ATOM 0 HG21 VAL A 2 2.101 4.001 -0.622 1.00 40.32 H new ATOM 0 HG22 VAL A 2 2.526 3.572 -2.296 1.00 40.32 H new ATOM 0 HG23 VAL A 2 1.709 2.384 -1.253 1.00 40.32 H new ATOM 39 N GLY A 3 5.901 0.385 -0.330 1.00 65.24 N ATOM 40 CA GLY A 3 7.236 0.003 0.094 1.00 13.11 C ATOM 41 C GLY A 3 7.884 -0.988 -0.852 1.00 72.10 C ATOM 42 O GLY A 3 9.083 -1.250 -0.762 1.00 64.20 O ATOM 0 H GLY A 3 5.144 -0.028 0.214 1.00 65.24 H new ATOM 0 HA2 GLY A 3 7.860 0.894 0.165 1.00 13.11 H new ATOM 0 HA3 GLY A 3 7.186 -0.432 1.092 1.00 13.11 H new ATOM 46 N PHE A 4 7.089 -1.542 -1.761 1.00 72.52 N ATOM 47 CA PHE A 4 7.592 -2.513 -2.727 1.00 14.05 C ATOM 48 C PHE A 4 8.184 -1.811 -3.945 1.00 75.34 C ATOM 49 O PHE A 4 9.252 -2.182 -4.431 1.00 64.11 O ATOM 50 CB PHE A 4 6.470 -3.458 -3.163 1.00 22.12 C ATOM 51 CG PHE A 4 5.533 -3.830 -2.050 1.00 14.13 C ATOM 52 CD1 PHE A 4 4.515 -2.971 -1.667 1.00 42.31 C ATOM 53 CD2 PHE A 4 5.669 -5.038 -1.386 1.00 21.32 C ATOM 54 CE1 PHE A 4 3.650 -3.310 -0.643 1.00 45.25 C ATOM 55 CE2 PHE A 4 4.807 -5.383 -0.362 1.00 22.01 C ATOM 56 CZ PHE A 4 3.797 -4.517 0.011 1.00 65.34 C ATOM 0 H PHE A 4 6.094 -1.336 -1.849 1.00 72.52 H new ATOM 0 HA PHE A 4 8.379 -3.093 -2.246 1.00 14.05 H new ATOM 0 HB2 PHE A 4 5.901 -2.987 -3.965 1.00 22.12 H new ATOM 0 HB3 PHE A 4 6.910 -4.366 -3.575 1.00 22.12 H new ATOM 0 HD1 PHE A 4 4.396 -2.025 -2.175 1.00 42.31 H new ATOM 0 HD2 PHE A 4 6.458 -5.718 -1.672 1.00 21.32 H new ATOM 0 HE1 PHE A 4 2.860 -2.632 -0.355 1.00 45.25 H new ATOM 0 HE2 PHE A 4 4.923 -6.329 0.146 1.00 22.01 H new ATOM 0 HZ PHE A 4 3.124 -4.784 0.812 1.00 65.34 H new ATOM 66 N PHE A 5 7.481 -0.795 -4.435 1.00 75.52 N ATOM 67 CA PHE A 5 7.934 -0.042 -5.598 1.00 45.02 C ATOM 68 C PHE A 5 9.200 0.747 -5.275 1.00 60.11 C ATOM 69 O PHE A 5 10.049 0.963 -6.140 1.00 61.22 O ATOM 70 CB PHE A 5 6.836 0.909 -6.077 1.00 75.11 C ATOM 71 CG PHE A 5 5.490 0.254 -6.204 1.00 13.32 C ATOM 72 CD1 PHE A 5 4.674 0.096 -5.095 1.00 4.24 C ATOM 73 CD2 PHE A 5 5.040 -0.202 -7.432 1.00 34.51 C ATOM 74 CE1 PHE A 5 3.436 -0.507 -5.208 1.00 51.44 C ATOM 75 CE2 PHE A 5 3.802 -0.806 -7.552 1.00 13.30 C ATOM 76 CZ PHE A 5 2.998 -0.957 -6.439 1.00 5.12 C ATOM 0 H PHE A 5 6.595 -0.474 -4.044 1.00 75.52 H new ATOM 0 HA PHE A 5 8.161 -0.752 -6.393 1.00 45.02 H new ATOM 0 HB2 PHE A 5 6.761 1.744 -5.381 1.00 75.11 H new ATOM 0 HB3 PHE A 5 7.122 1.324 -7.043 1.00 75.11 H new ATOM 0 HD1 PHE A 5 5.010 0.448 -4.131 1.00 4.24 H new ATOM 0 HD2 PHE A 5 5.663 -0.084 -8.306 1.00 34.51 H new ATOM 0 HE1 PHE A 5 2.811 -0.627 -4.335 1.00 51.44 H new ATOM 0 HE2 PHE A 5 3.464 -1.159 -8.515 1.00 13.30 H new ATOM 0 HZ PHE A 5 2.029 -1.426 -6.531 1.00 5.12 H new ATOM 86 N LYS A 6 9.319 1.176 -4.023 1.00 62.41 N ATOM 87 CA LYS A 6 10.480 1.940 -3.583 1.00 0.21 C ATOM 88 C LYS A 6 11.773 1.194 -3.895 1.00 22.22 C ATOM 89 O LYS A 6 12.794 1.806 -4.208 1.00 41.25 O ATOM 90 CB LYS A 6 10.391 2.222 -2.081 1.00 40.54 C ATOM 91 CG LYS A 6 10.100 3.676 -1.752 1.00 43.41 C ATOM 92 CD LYS A 6 9.149 3.802 -0.574 1.00 24.25 C ATOM 93 CE LYS A 6 9.904 3.953 0.738 1.00 5.51 C ATOM 94 NZ LYS A 6 9.083 3.525 1.904 1.00 70.32 N ATOM 0 H LYS A 6 8.625 1.007 -3.295 1.00 62.41 H new ATOM 0 HA LYS A 6 10.488 2.886 -4.125 1.00 0.21 H new ATOM 0 HB2 LYS A 6 9.610 1.597 -1.648 1.00 40.54 H new ATOM 0 HB3 LYS A 6 11.330 1.932 -1.609 1.00 40.54 H new ATOM 0 HG2 LYS A 6 11.033 4.192 -1.524 1.00 43.41 H new ATOM 0 HG3 LYS A 6 9.668 4.168 -2.624 1.00 43.41 H new ATOM 0 HD2 LYS A 6 8.498 4.663 -0.721 1.00 24.25 H new ATOM 0 HD3 LYS A 6 8.508 2.922 -0.527 1.00 24.25 H new ATOM 0 HE2 LYS A 6 10.818 3.361 0.701 1.00 5.51 H new ATOM 0 HE3 LYS A 6 10.203 4.993 0.867 1.00 5.51 H new ATOM 0 HZ1 LYS A 6 9.633 3.643 2.778 1.00 70.32 H new ATOM 0 HZ2 LYS A 6 8.223 4.107 1.955 1.00 70.32 H new ATOM 0 HZ3 LYS A 6 8.819 2.525 1.794 1.00 70.32 H new ATOM 108 N ARG A 7 11.722 -0.131 -3.808 1.00 20.32 N ATOM 109 CA ARG A 7 12.890 -0.961 -4.081 1.00 54.41 C ATOM 110 C ARG A 7 12.723 -1.717 -5.396 1.00 23.23 C ATOM 111 O ARG A 7 13.699 -2.187 -5.979 1.00 65.15 O ATOM 112 CB ARG A 7 13.118 -1.949 -2.937 1.00 25.54 C ATOM 113 CG ARG A 7 14.055 -1.428 -1.859 1.00 15.42 C ATOM 114 CD ARG A 7 13.283 -0.901 -0.658 1.00 65.43 C ATOM 115 NE ARG A 7 14.166 -0.573 0.458 1.00 41.22 N ATOM 116 CZ ARG A 7 14.799 -1.485 1.188 1.00 50.35 C ATOM 117 NH1 ARG A 7 14.648 -2.774 0.920 1.00 72.44 N ATOM 118 NH2 ARG A 7 15.585 -1.107 2.187 1.00 25.13 N ATOM 0 H ARG A 7 10.884 -0.653 -3.551 1.00 20.32 H new ATOM 0 HA ARG A 7 13.758 -0.308 -4.165 1.00 54.41 H new ATOM 0 HB2 ARG A 7 12.158 -2.195 -2.484 1.00 25.54 H new ATOM 0 HB3 ARG A 7 13.525 -2.875 -3.344 1.00 25.54 H new ATOM 0 HG2 ARG A 7 14.725 -2.227 -1.541 1.00 15.42 H new ATOM 0 HG3 ARG A 7 14.678 -0.634 -2.270 1.00 15.42 H new ATOM 0 HD2 ARG A 7 12.721 -0.013 -0.949 1.00 65.43 H new ATOM 0 HD3 ARG A 7 12.556 -1.648 -0.338 1.00 65.43 H new ATOM 0 HE ARG A 7 14.304 0.411 0.690 1.00 41.22 H new ATOM 0 HH11 ARG A 7 14.045 -3.068 0.152 1.00 72.44 H new ATOM 0 HH12 ARG A 7 15.135 -3.472 1.482 1.00 72.44 H new ATOM 0 HH21 ARG A 7 15.704 -0.116 2.395 1.00 25.13 H new ATOM 0 HH22 ARG A 7 16.071 -1.808 2.747 1.00 25.13 H new ATOM 132 N GLN A 8 11.481 -1.831 -5.854 1.00 51.32 N ATOM 133 CA GLN A 8 11.188 -2.531 -7.099 1.00 35.32 C ATOM 134 C GLN A 8 11.245 -1.577 -8.287 1.00 61.22 C ATOM 135 O GLN A 8 11.845 -1.887 -9.317 1.00 23.34 O ATOM 136 CB GLN A 8 9.809 -3.190 -7.025 1.00 60.20 C ATOM 137 CG GLN A 8 9.770 -4.420 -6.133 1.00 33.34 C ATOM 138 CD GLN A 8 10.054 -5.701 -6.892 1.00 22.33 C ATOM 139 OE1 GLN A 8 11.199 -5.986 -7.245 1.00 71.00 O ATOM 140 NE2 GLN A 8 9.011 -6.483 -7.147 1.00 2.33 N ATOM 0 H GLN A 8 10.662 -1.448 -5.382 1.00 51.32 H new ATOM 0 HA GLN A 8 11.945 -3.302 -7.240 1.00 35.32 H new ATOM 0 HB2 GLN A 8 9.087 -2.461 -6.657 1.00 60.20 H new ATOM 0 HB3 GLN A 8 9.495 -3.470 -8.030 1.00 60.20 H new ATOM 0 HG2 GLN A 8 10.501 -4.307 -5.333 1.00 33.34 H new ATOM 0 HG3 GLN A 8 8.790 -4.491 -5.662 1.00 33.34 H new ATOM 0 HE21 GLN A 8 8.079 -6.208 -6.836 1.00 2.33 H new ATOM 0 HE22 GLN A 8 9.142 -7.358 -7.654 1.00 2.33 H new ATOM 149 N TYR A 9 10.617 -0.416 -8.138 1.00 63.11 N ATOM 150 CA TYR A 9 10.595 0.582 -9.200 1.00 52.53 C ATOM 151 C TYR A 9 11.999 1.103 -9.488 1.00 45.52 C ATOM 152 O TYR A 9 12.391 1.264 -10.645 1.00 33.15 O ATOM 153 CB TYR A 9 9.676 1.744 -8.817 1.00 44.24 C ATOM 154 CG TYR A 9 9.565 2.806 -9.888 1.00 2.43 C ATOM 155 CD1 TYR A 9 10.632 3.650 -10.170 1.00 40.35 C ATOM 156 CD2 TYR A 9 8.393 2.965 -10.617 1.00 42.31 C ATOM 157 CE1 TYR A 9 10.534 4.623 -11.147 1.00 24.51 C ATOM 158 CE2 TYR A 9 8.287 3.934 -11.596 1.00 60.24 C ATOM 159 CZ TYR A 9 9.360 4.760 -11.857 1.00 41.23 C ATOM 160 OH TYR A 9 9.259 5.727 -12.832 1.00 24.42 O ATOM 0 H TYR A 9 10.117 -0.143 -7.292 1.00 63.11 H new ATOM 0 HA TYR A 9 10.212 0.106 -10.103 1.00 52.53 H new ATOM 0 HB2 TYR A 9 8.682 1.354 -8.600 1.00 44.24 H new ATOM 0 HB3 TYR A 9 10.046 2.202 -7.900 1.00 44.24 H new ATOM 0 HD1 TYR A 9 11.553 3.544 -9.617 1.00 40.35 H new ATOM 0 HD2 TYR A 9 7.551 2.320 -10.415 1.00 42.31 H new ATOM 0 HE1 TYR A 9 11.372 5.272 -11.353 1.00 24.51 H new ATOM 0 HE2 TYR A 9 7.369 4.044 -12.154 1.00 60.24 H new ATOM 0 HH TYR A 9 8.368 5.690 -13.238 1.00 24.42 H new ATOM 170 N LYS A 10 12.755 1.366 -8.427 1.00 70.22 N ATOM 171 CA LYS A 10 14.118 1.867 -8.562 1.00 74.15 C ATOM 172 C LYS A 10 15.024 0.815 -9.194 1.00 30.13 C ATOM 173 O LYS A 10 15.967 1.146 -9.911 1.00 25.02 O ATOM 174 CB LYS A 10 14.670 2.278 -7.196 1.00 30.53 C ATOM 175 CG LYS A 10 15.206 1.113 -6.382 1.00 23.15 C ATOM 176 CD LYS A 10 15.574 1.541 -4.971 1.00 2.22 C ATOM 177 CE LYS A 10 17.026 1.987 -4.884 1.00 71.23 C ATOM 178 NZ LYS A 10 17.181 3.212 -4.052 1.00 43.25 N ATOM 0 H LYS A 10 12.446 1.240 -7.463 1.00 70.22 H new ATOM 0 HA LYS A 10 14.095 2.740 -9.214 1.00 74.15 H new ATOM 0 HB2 LYS A 10 15.467 3.007 -7.340 1.00 30.53 H new ATOM 0 HB3 LYS A 10 13.882 2.775 -6.629 1.00 30.53 H new ATOM 0 HG2 LYS A 10 14.457 0.322 -6.340 1.00 23.15 H new ATOM 0 HG3 LYS A 10 16.083 0.695 -6.877 1.00 23.15 H new ATOM 0 HD2 LYS A 10 14.923 2.356 -4.655 1.00 2.22 H new ATOM 0 HD3 LYS A 10 15.405 0.713 -4.283 1.00 2.22 H new ATOM 0 HE2 LYS A 10 17.628 1.183 -4.462 1.00 71.23 H new ATOM 0 HE3 LYS A 10 17.408 2.178 -5.887 1.00 71.23 H new ATOM 0 HZ1 LYS A 10 18.184 3.484 -4.017 1.00 43.25 H new ATOM 0 HZ2 LYS A 10 16.627 3.987 -4.469 1.00 43.25 H new ATOM 0 HZ3 LYS A 10 16.840 3.022 -3.088 1.00 43.25 H new ATOM 192 N GLU A 11 14.730 -0.453 -8.923 1.00 13.12 N ATOM 193 CA GLU A 11 15.519 -1.552 -9.466 1.00 32.43 C ATOM 194 C GLU A 11 15.180 -1.792 -10.934 1.00 41.02 C ATOM 195 O GLU A 11 16.045 -2.156 -11.730 1.00 62.11 O ATOM 196 CB GLU A 11 15.276 -2.830 -8.660 1.00 21.21 C ATOM 197 CG GLU A 11 16.211 -2.988 -7.472 1.00 55.41 C ATOM 198 CD GLU A 11 17.535 -3.620 -7.852 1.00 4.21 C ATOM 199 OE1 GLU A 11 17.608 -4.866 -7.898 1.00 14.53 O ATOM 200 OE2 GLU A 11 18.500 -2.868 -8.104 1.00 3.24 O ATOM 0 H GLU A 11 13.952 -0.744 -8.331 1.00 13.12 H new ATOM 0 HA GLU A 11 16.572 -1.280 -9.394 1.00 32.43 H new ATOM 0 HB2 GLU A 11 14.246 -2.834 -8.304 1.00 21.21 H new ATOM 0 HB3 GLU A 11 15.390 -3.692 -9.318 1.00 21.21 H new ATOM 0 HG2 GLU A 11 16.394 -2.010 -7.026 1.00 55.41 H new ATOM 0 HG3 GLU A 11 15.726 -3.600 -6.711 1.00 55.41 H new ATOM 207 N MET A 12 13.915 -1.585 -11.285 1.00 20.21 N ATOM 208 CA MET A 12 13.462 -1.778 -12.657 1.00 54.05 C ATOM 209 C MET A 12 13.876 -0.603 -13.537 1.00 43.22 C ATOM 210 O MET A 12 13.990 -0.737 -14.755 1.00 71.31 O ATOM 211 CB MET A 12 11.942 -1.947 -12.696 1.00 74.50 C ATOM 212 CG MET A 12 11.458 -3.241 -12.061 1.00 21.02 C ATOM 213 SD MET A 12 11.191 -4.551 -13.270 1.00 63.43 S ATOM 214 CE MET A 12 9.408 -4.707 -13.213 1.00 52.35 C ATOM 0 H MET A 12 13.186 -1.284 -10.638 1.00 20.21 H new ATOM 0 HA MET A 12 13.932 -2.682 -13.044 1.00 54.05 H new ATOM 0 HB2 MET A 12 11.478 -1.104 -12.184 1.00 74.50 H new ATOM 0 HB3 MET A 12 11.607 -1.913 -13.733 1.00 74.50 H new ATOM 0 HG2 MET A 12 12.189 -3.575 -11.325 1.00 21.02 H new ATOM 0 HG3 MET A 12 10.528 -3.052 -11.524 1.00 21.02 H new ATOM 0 HE1 MET A 12 9.088 -5.482 -13.910 1.00 52.35 H new ATOM 0 HE2 MET A 12 9.098 -4.977 -12.203 1.00 52.35 H new ATOM 0 HE3 MET A 12 8.951 -3.758 -13.491 1.00 52.35 H new ATOM 224 N MET A 13 14.101 0.548 -12.912 1.00 53.30 N ATOM 225 CA MET A 13 14.504 1.746 -13.639 1.00 52.42 C ATOM 226 C MET A 13 16.009 1.751 -13.888 1.00 73.21 C ATOM 227 O MET A 13 16.471 2.194 -14.939 1.00 21.51 O ATOM 228 CB MET A 13 14.100 3.001 -12.862 1.00 20.32 C ATOM 229 CG MET A 13 13.143 3.905 -13.621 1.00 73.44 C ATOM 230 SD MET A 13 13.993 5.208 -14.532 1.00 61.24 S ATOM 231 CE MET A 13 12.926 5.373 -15.962 1.00 2.35 C ATOM 0 H MET A 13 14.011 0.676 -11.904 1.00 53.30 H new ATOM 0 HA MET A 13 13.994 1.744 -14.602 1.00 52.42 H new ATOM 0 HB2 MET A 13 13.636 2.702 -11.922 1.00 20.32 H new ATOM 0 HB3 MET A 13 14.997 3.566 -12.609 1.00 20.32 H new ATOM 0 HG2 MET A 13 12.556 3.304 -14.316 1.00 73.44 H new ATOM 0 HG3 MET A 13 12.442 4.356 -12.919 1.00 73.44 H new ATOM 0 HE1 MET A 13 13.320 6.145 -16.623 1.00 2.35 H new ATOM 0 HE2 MET A 13 12.884 4.424 -16.496 1.00 2.35 H new ATOM 0 HE3 MET A 13 11.923 5.651 -15.638 1.00 2.35 H new ATOM 241 N GLU A 14 16.767 1.256 -12.915 1.00 34.43 N ATOM 242 CA GLU A 14 18.219 1.204 -13.030 1.00 4.44 C ATOM 243 C GLU A 14 18.652 0.072 -13.957 1.00 42.40 C ATOM 244 O GLU A 14 19.720 0.130 -14.566 1.00 31.21 O ATOM 245 CB GLU A 14 18.856 1.020 -11.651 1.00 1.25 C ATOM 246 CG GLU A 14 18.421 -0.253 -10.945 1.00 25.24 C ATOM 247 CD GLU A 14 19.157 -1.480 -11.449 1.00 14.21 C ATOM 248 OE1 GLU A 14 20.221 -1.315 -12.080 1.00 44.44 O ATOM 249 OE2 GLU A 14 18.668 -2.604 -11.213 1.00 34.23 O ATOM 0 H GLU A 14 16.400 0.885 -12.039 1.00 34.43 H new ATOM 0 HA GLU A 14 18.557 2.149 -13.456 1.00 4.44 H new ATOM 0 HB2 GLU A 14 19.941 1.013 -11.759 1.00 1.25 H new ATOM 0 HB3 GLU A 14 18.603 1.877 -11.026 1.00 1.25 H new ATOM 0 HG2 GLU A 14 18.591 -0.146 -9.874 1.00 25.24 H new ATOM 0 HG3 GLU A 14 17.349 -0.394 -11.085 1.00 25.24 H new ATOM 256 N GLU A 15 17.815 -0.955 -14.058 1.00 31.23 N ATOM 257 CA GLU A 15 18.112 -2.101 -14.909 1.00 52.05 C ATOM 258 C GLU A 15 17.814 -1.783 -16.372 1.00 61.30 C ATOM 259 O GLU A 15 18.462 -2.309 -17.277 1.00 34.34 O ATOM 260 CB GLU A 15 17.299 -3.319 -14.465 1.00 63.01 C ATOM 261 CG GLU A 15 15.928 -3.406 -15.115 1.00 25.24 C ATOM 262 CD GLU A 15 15.024 -4.417 -14.436 1.00 5.22 C ATOM 263 OE1 GLU A 15 15.443 -4.990 -13.408 1.00 12.31 O ATOM 264 OE2 GLU A 15 13.900 -4.635 -14.932 1.00 74.11 O ATOM 0 H GLU A 15 16.926 -1.017 -13.561 1.00 31.23 H new ATOM 0 HA GLU A 15 19.174 -2.327 -14.812 1.00 52.05 H new ATOM 0 HB2 GLU A 15 17.860 -4.224 -14.698 1.00 63.01 H new ATOM 0 HB3 GLU A 15 17.177 -3.289 -13.382 1.00 63.01 H new ATOM 0 HG2 GLU A 15 15.454 -2.425 -15.088 1.00 25.24 H new ATOM 0 HG3 GLU A 15 16.044 -3.675 -16.165 1.00 25.24 H new ATOM 271 N ALA A 16 16.829 -0.919 -16.595 1.00 60.51 N ATOM 272 CA ALA A 16 16.446 -0.530 -17.947 1.00 32.25 C ATOM 273 C ALA A 16 17.140 0.762 -18.363 1.00 63.24 C ATOM 274 O ALA A 16 17.098 1.152 -19.529 1.00 70.24 O ATOM 275 CB ALA A 16 14.935 -0.374 -18.043 1.00 23.44 C ATOM 0 H ALA A 16 16.282 -0.475 -15.857 1.00 60.51 H new ATOM 0 HA ALA A 16 16.763 -1.319 -18.629 1.00 32.25 H new ATOM 0 HB1 ALA A 16 14.663 -0.083 -19.058 1.00 23.44 H new ATOM 0 HB2 ALA A 16 14.455 -1.321 -17.796 1.00 23.44 H new ATOM 0 HB3 ALA A 16 14.603 0.394 -17.344 1.00 23.44 H new ATOM 281 N ASN A 17 17.779 1.422 -17.402 1.00 73.35 N ATOM 282 CA ASN A 17 18.482 2.671 -17.670 1.00 55.24 C ATOM 283 C ASN A 17 19.905 2.403 -18.150 1.00 32.22 C ATOM 284 O ASN A 17 20.604 3.313 -18.593 1.00 12.00 O ATOM 285 CB ASN A 17 18.511 3.544 -16.414 1.00 33.32 C ATOM 286 CG ASN A 17 17.373 4.545 -16.379 1.00 13.41 C ATOM 287 OD1 ASN A 17 17.510 5.639 -15.830 1.00 31.44 O ATOM 288 ND2 ASN A 17 16.241 4.176 -16.967 1.00 31.41 N ATOM 0 H ASN A 17 17.824 1.112 -16.431 1.00 73.35 H new ATOM 0 HA ASN A 17 17.945 3.199 -18.459 1.00 55.24 H new ATOM 0 HB2 ASN A 17 18.458 2.907 -15.531 1.00 33.32 H new ATOM 0 HB3 ASN A 17 19.461 4.076 -16.367 1.00 33.32 H new ATOM 0 HD21 ASN A 17 15.441 4.809 -16.976 1.00 31.41 H new ATOM 0 HD22 ASN A 17 16.171 3.260 -17.410 1.00 31.41 H new ATOM 295 N GLY A 18 20.327 1.145 -18.058 1.00 43.31 N ATOM 296 CA GLY A 18 21.665 0.779 -18.487 1.00 14.05 C ATOM 297 C GLY A 18 22.496 0.198 -17.360 1.00 14.23 C ATOM 298 O GLY A 18 23.673 0.526 -17.217 1.00 1.15 O ATOM 0 H GLY A 18 19.767 0.374 -17.695 1.00 43.31 H new ATOM 0 HA2 GLY A 18 21.598 0.052 -19.297 1.00 14.05 H new ATOM 0 HA3 GLY A 18 22.168 1.659 -18.889 1.00 14.05 H new ATOM 302 N GLN A 19 21.881 -0.665 -16.557 1.00 61.04 N ATOM 303 CA GLN A 19 22.572 -1.290 -15.436 1.00 62.31 C ATOM 304 C GLN A 19 23.928 -1.838 -15.869 1.00 42.42 C ATOM 305 O GLN A 19 24.843 -1.970 -15.056 1.00 4.10 O ATOM 306 CB GLN A 19 21.719 -2.415 -14.847 1.00 63.43 C ATOM 307 CG GLN A 19 22.521 -3.437 -14.057 1.00 1.55 C ATOM 308 CD GLN A 19 21.676 -4.186 -13.045 1.00 41.41 C ATOM 309 OE1 GLN A 19 20.502 -4.468 -13.287 1.00 1.50 O ATOM 310 NE2 GLN A 19 22.270 -4.513 -11.903 1.00 42.24 N ATOM 0 H GLN A 19 20.906 -0.947 -16.662 1.00 61.04 H new ATOM 0 HA GLN A 19 22.735 -0.529 -14.673 1.00 62.31 H new ATOM 0 HB2 GLN A 19 20.959 -1.981 -14.197 1.00 63.43 H new ATOM 0 HB3 GLN A 19 21.195 -2.924 -15.656 1.00 63.43 H new ATOM 0 HG2 GLN A 19 22.973 -4.150 -14.746 1.00 1.55 H new ATOM 0 HG3 GLN A 19 23.337 -2.932 -13.540 1.00 1.55 H new ATOM 0 HE21 GLN A 19 23.245 -4.259 -11.744 1.00 42.24 H new ATOM 0 HE22 GLN A 19 21.751 -5.018 -11.185 1.00 42.24 H new ATOM 319 N ILE A 20 24.050 -2.154 -17.154 1.00 31.41 N ATOM 320 CA ILE A 20 25.295 -2.687 -17.694 1.00 55.44 C ATOM 321 C ILE A 20 25.835 -1.796 -18.808 1.00 63.41 C ATOM 322 O ILE A 20 26.971 -1.962 -19.253 1.00 74.20 O ATOM 323 CB ILE A 20 25.106 -4.115 -18.240 1.00 3.43 C ATOM 324 CG1 ILE A 20 23.949 -4.810 -17.520 1.00 61.41 C ATOM 325 CG2 ILE A 20 26.391 -4.914 -18.084 1.00 61.55 C ATOM 326 CD1 ILE A 20 22.598 -4.536 -18.143 1.00 61.41 C ATOM 0 H ILE A 20 23.302 -2.050 -17.840 1.00 31.41 H new ATOM 0 HA ILE A 20 26.011 -2.713 -16.872 1.00 55.44 H new ATOM 0 HB ILE A 20 24.865 -4.055 -19.301 1.00 3.43 H new ATOM 0 HG12 ILE A 20 24.127 -5.885 -17.517 1.00 61.41 H new ATOM 0 HG13 ILE A 20 23.933 -4.486 -16.479 1.00 61.41 H new ATOM 0 HG21 ILE A 20 26.243 -5.921 -18.474 1.00 61.55 H new ATOM 0 HG22 ILE A 20 27.193 -4.425 -18.637 1.00 61.55 H new ATOM 0 HG23 ILE A 20 26.659 -4.969 -17.029 1.00 61.55 H new ATOM 0 HD11 ILE A 20 21.825 -5.060 -17.581 1.00 61.41 H new ATOM 0 HD12 ILE A 20 22.398 -3.465 -18.122 1.00 61.41 H new ATOM 0 HD13 ILE A 20 22.596 -4.885 -19.176 1.00 61.41 H new ATOM 338 N ALA A 21 25.015 -0.850 -19.253 1.00 31.21 N ATOM 339 CA ALA A 21 25.412 0.069 -20.312 1.00 1.31 C ATOM 340 C ALA A 21 25.700 1.459 -19.753 1.00 63.41 C ATOM 341 O ALA A 21 25.345 1.784 -18.620 1.00 43.21 O ATOM 342 CB ALA A 21 24.331 0.142 -21.381 1.00 25.25 C ATOM 0 H ALA A 21 24.071 -0.700 -18.896 1.00 31.21 H new ATOM 0 HA ALA A 21 26.329 -0.310 -20.763 1.00 1.31 H new ATOM 0 HB1 ALA A 21 24.641 0.832 -22.166 1.00 25.25 H new ATOM 0 HB2 ALA A 21 24.175 -0.848 -21.809 1.00 25.25 H new ATOM 0 HB3 ALA A 21 23.401 0.494 -20.935 1.00 25.25 H new ATOM 348 N PRO A 22 26.360 2.298 -20.565 1.00 11.54 N ATOM 349 CA PRO A 22 26.711 3.667 -20.172 1.00 35.41 C ATOM 350 C PRO A 22 25.487 4.571 -20.068 1.00 45.43 C ATOM 351 O PRO A 22 25.594 5.730 -19.669 1.00 43.41 O ATOM 352 CB PRO A 22 27.629 4.136 -21.303 1.00 53.12 C ATOM 353 CG PRO A 22 27.232 3.312 -22.479 1.00 50.45 C ATOM 354 CD PRO A 22 26.814 1.977 -21.928 1.00 52.41 C ATOM 0 HA PRO A 22 27.175 3.703 -19.186 1.00 35.41 H new ATOM 0 HB2 PRO A 22 27.499 5.200 -21.503 1.00 53.12 H new ATOM 0 HB3 PRO A 22 28.678 3.985 -21.050 1.00 53.12 H new ATOM 0 HG2 PRO A 22 26.414 3.781 -23.026 1.00 50.45 H new ATOM 0 HG3 PRO A 22 28.062 3.203 -23.177 1.00 50.45 H new ATOM 0 HD2 PRO A 22 26.017 1.529 -22.522 1.00 52.41 H new ATOM 0 HD3 PRO A 22 27.642 1.269 -21.919 1.00 52.41 H new ATOM 362 N GLU A 23 24.327 4.034 -20.430 1.00 72.31 N ATOM 363 CA GLU A 23 23.084 4.794 -20.377 1.00 52.45 C ATOM 364 C GLU A 23 22.740 5.176 -18.941 1.00 1.24 C ATOM 365 O GLU A 23 22.191 6.247 -18.686 1.00 41.44 O ATOM 366 CB GLU A 23 21.938 3.985 -20.990 1.00 5.43 C ATOM 367 CG GLU A 23 21.877 4.069 -22.506 1.00 15.24 C ATOM 368 CD GLU A 23 20.509 4.485 -23.011 1.00 50.35 C ATOM 369 OE1 GLU A 23 20.176 5.684 -22.902 1.00 44.34 O ATOM 370 OE2 GLU A 23 19.772 3.613 -23.516 1.00 15.02 O ATOM 0 H GLU A 23 24.222 3.076 -20.763 1.00 72.31 H new ATOM 0 HA GLU A 23 23.223 5.708 -20.954 1.00 52.45 H new ATOM 0 HB2 GLU A 23 22.044 2.941 -20.696 1.00 5.43 H new ATOM 0 HB3 GLU A 23 20.993 4.338 -20.577 1.00 5.43 H new ATOM 0 HG2 GLU A 23 22.623 4.782 -22.857 1.00 15.24 H new ATOM 0 HG3 GLU A 23 22.138 3.100 -22.931 1.00 15.24 H new ATOM 377 N ASN A 24 23.067 4.291 -18.005 1.00 21.22 N ATOM 378 CA ASN A 24 22.792 4.534 -16.593 1.00 62.33 C ATOM 379 C ASN A 24 23.336 5.891 -16.159 1.00 51.51 C ATOM 380 O ASN A 24 24.541 6.061 -15.980 1.00 62.03 O ATOM 381 CB ASN A 24 23.408 3.427 -15.735 1.00 12.03 C ATOM 382 CG ASN A 24 22.405 2.814 -14.776 1.00 4.12 C ATOM 383 OD1 ASN A 24 22.535 2.943 -13.558 1.00 64.14 O ATOM 384 ND2 ASN A 24 21.398 2.143 -15.322 1.00 65.42 N ATOM 0 H ASN A 24 23.523 3.399 -18.198 1.00 21.22 H new ATOM 0 HA ASN A 24 21.711 4.534 -16.453 1.00 62.33 H new ATOM 0 HB2 ASN A 24 23.809 2.648 -16.384 1.00 12.03 H new ATOM 0 HB3 ASN A 24 24.246 3.833 -15.169 1.00 12.03 H new ATOM 0 HD21 ASN A 24 20.692 1.709 -14.727 1.00 65.42 H new ATOM 0 HD22 ASN A 24 21.330 2.062 -16.336 1.00 65.42 H new