USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 150 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+ -170:sc= -0.533 (180deg=-0.814) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.0111 (180deg=-0.268) USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= 0.552 (180deg=0.0281) USER MOD Single : A 8 ASN : amide:sc= -0.861 X(o=-0.86,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.073 15.453 -1.117 1.00 0.67 N ATOM 2 CA LYS A 1 0.196 14.000 -1.316 1.00 0.47 C ATOM 3 C LYS A 1 -1.130 13.252 -1.471 1.00 0.39 C ATOM 4 O LYS A 1 -1.161 12.044 -1.593 1.00 0.49 O ATOM 5 CB LYS A 1 0.955 13.452 -0.105 1.00 0.51 C ATOM 6 CG LYS A 1 2.273 14.211 0.057 1.00 0.67 C ATOM 7 CD LYS A 1 3.056 13.629 1.235 1.00 1.46 C ATOM 8 CE LYS A 1 4.371 14.394 1.402 1.00 1.94 C ATOM 9 NZ LYS A 1 4.086 15.773 1.891 1.00 2.80 N ATOM 0 H1 LYS A 1 0.819 15.983 -1.181 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.729 15.788 -1.851 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.498 15.602 -0.180 1.00 0.67 H new ATOM 0 HA LYS A 1 0.797 13.861 -2.214 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.349 13.557 0.795 1.00 0.51 H new ATOM 0 HB3 LYS A 1 1.150 12.388 -0.236 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.862 14.137 -0.857 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.077 15.270 0.225 1.00 0.67 H new ATOM 0 HD2 LYS A 1 2.465 13.698 2.148 1.00 1.46 H new ATOM 0 HD3 LYS A 1 3.257 12.571 1.065 1.00 1.46 H new ATOM 0 HE2 LYS A 1 5.020 13.874 2.107 1.00 1.94 H new ATOM 0 HE3 LYS A 1 4.902 14.437 0.451 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 4.961 16.198 2.260 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 3.724 16.352 1.106 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 3.375 15.733 2.649 1.00 2.80 H new ATOM 25 N VAL A 2 -2.225 13.961 -1.466 1.00 0.27 N ATOM 26 CA VAL A 2 -3.548 13.291 -1.614 1.00 0.27 C ATOM 27 C VAL A 2 -3.647 12.143 -0.609 1.00 0.25 C ATOM 28 O VAL A 2 -4.057 11.049 -0.938 1.00 0.33 O ATOM 29 CB VAL A 2 -3.685 12.751 -3.041 1.00 0.39 C ATOM 30 CG1 VAL A 2 -5.148 12.406 -3.338 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.206 13.813 -4.033 1.00 1.44 C ATOM 0 H VAL A 2 -2.261 14.975 -1.366 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.349 14.005 -1.423 1.00 0.27 H new ATOM 0 HB VAL A 2 -3.079 11.850 -3.139 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -5.232 12.023 -4.355 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.493 11.648 -2.635 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -5.761 13.301 -3.235 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.302 13.431 -5.049 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -3.812 14.712 -3.924 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.162 14.053 -3.833 1.00 1.44 H new ATOM 41 N GLY A 3 -3.275 12.396 0.615 1.00 0.21 N ATOM 42 CA GLY A 3 -3.336 11.338 1.671 1.00 0.27 C ATOM 43 C GLY A 3 -4.638 10.567 1.566 1.00 0.28 C ATOM 44 O GLY A 3 -4.691 9.373 1.753 1.00 0.37 O ATOM 0 H GLY A 3 -2.927 13.300 0.935 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.492 10.657 1.563 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.253 11.794 2.658 1.00 0.27 H new ATOM 48 N PHE A 4 -5.665 11.275 1.250 1.00 0.22 N ATOM 49 CA PHE A 4 -7.026 10.725 1.086 1.00 0.30 C ATOM 50 C PHE A 4 -7.046 9.263 0.746 1.00 0.28 C ATOM 51 O PHE A 4 -7.544 8.397 1.440 1.00 0.35 O ATOM 52 CB PHE A 4 -7.604 11.401 -0.162 1.00 0.34 C ATOM 53 CG PHE A 4 -8.187 12.732 0.188 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.495 12.771 0.654 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.443 13.903 0.052 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.080 13.997 0.993 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.021 15.134 0.390 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.341 15.181 0.860 1.00 0.57 C ATOM 0 H PHE A 4 -5.614 12.281 1.088 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.561 10.887 2.022 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.822 11.525 -0.911 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.371 10.766 -0.605 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.060 11.856 0.755 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.427 13.862 -0.312 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.097 14.031 1.356 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.450 16.045 0.289 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.788 16.129 1.120 1.00 0.57 H new ATOM 68 N PHE A 5 -6.606 9.079 -0.425 1.00 0.25 N ATOM 69 CA PHE A 5 -6.624 7.843 -1.102 1.00 0.29 C ATOM 70 C PHE A 5 -5.318 7.156 -0.830 1.00 0.32 C ATOM 71 O PHE A 5 -5.212 5.947 -0.779 1.00 0.49 O ATOM 72 CB PHE A 5 -6.782 8.286 -2.550 1.00 0.30 C ATOM 73 CG PHE A 5 -6.264 7.240 -3.485 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.893 7.157 -3.659 1.00 0.86 C ATOM 75 CD2 PHE A 5 -7.124 6.376 -4.164 1.00 0.71 C ATOM 76 CE1 PHE A 5 -4.351 6.199 -4.523 1.00 0.95 C ATOM 77 CE2 PHE A 5 -6.592 5.412 -5.032 1.00 0.75 C ATOM 78 CZ PHE A 5 -5.204 5.324 -5.211 1.00 0.60 C ATOM 0 H PHE A 5 -6.196 9.831 -0.979 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.401 7.135 -0.813 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.833 8.482 -2.762 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.245 9.221 -2.710 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.240 7.833 -3.127 1.00 0.86 H new ATOM 0 HD2 PHE A 5 -8.192 6.449 -4.022 1.00 0.71 H new ATOM 0 HE1 PHE A 5 -3.282 6.134 -4.659 1.00 0.95 H new ATOM 0 HE2 PHE A 5 -7.250 4.739 -5.562 1.00 0.75 H new ATOM 0 HZ PHE A 5 -4.792 4.582 -5.879 1.00 0.60 H new ATOM 88 N LYS A 6 -4.330 7.949 -0.616 1.00 0.26 N ATOM 89 CA LYS A 6 -3.008 7.383 -0.297 1.00 0.28 C ATOM 90 C LYS A 6 -3.157 6.731 1.073 1.00 0.26 C ATOM 91 O LYS A 6 -2.306 5.995 1.530 1.00 0.31 O ATOM 92 CB LYS A 6 -1.953 8.513 -0.284 1.00 0.32 C ATOM 93 CG LYS A 6 -0.957 8.343 -1.442 1.00 0.41 C ATOM 94 CD LYS A 6 0.061 7.253 -1.094 1.00 0.42 C ATOM 95 CE LYS A 6 1.124 7.180 -2.192 1.00 1.18 C ATOM 96 NZ LYS A 6 2.279 6.369 -1.711 1.00 1.84 N ATOM 0 H LYS A 6 -4.376 8.967 -0.647 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.675 6.651 -1.032 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.449 9.480 -0.364 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.418 8.506 0.666 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.489 8.078 -2.356 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.444 9.285 -1.634 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.529 7.470 -0.134 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.441 6.290 -0.994 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.702 6.734 -3.093 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.456 8.183 -2.459 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 3.162 6.759 -2.098 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.314 6.397 -0.672 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 2.167 5.384 -2.027 1.00 1.84 H new ATOM 110 N ARG A 7 -4.269 6.993 1.718 1.00 0.23 N ATOM 111 CA ARG A 7 -4.538 6.395 3.047 1.00 0.22 C ATOM 112 C ARG A 7 -5.488 5.212 2.857 1.00 0.17 C ATOM 113 O ARG A 7 -5.636 4.370 3.719 1.00 0.15 O ATOM 114 CB ARG A 7 -5.202 7.460 3.935 1.00 0.25 C ATOM 115 CG ARG A 7 -4.137 8.264 4.711 1.00 0.75 C ATOM 116 CD ARG A 7 -3.801 7.558 6.035 1.00 0.27 C ATOM 117 NE ARG A 7 -3.955 6.085 5.869 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.442 5.273 6.752 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.795 5.749 7.780 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.578 3.983 6.608 1.00 2.18 N ATOM 0 H ARG A 7 -5.006 7.605 1.368 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.615 6.054 3.516 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.797 8.135 3.319 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.886 6.981 4.636 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.236 8.367 4.106 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.504 9.271 4.910 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.781 7.795 6.337 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.459 7.916 6.827 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.461 5.712 5.066 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.690 6.757 7.894 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.394 5.113 8.470 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.085 3.610 5.805 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.177 3.348 7.298 1.00 2.18 H new ATOM 134 N ASN A 8 -6.131 5.159 1.726 1.00 0.18 N ATOM 135 CA ASN A 8 -7.091 4.046 1.437 1.00 0.17 C ATOM 136 C ASN A 8 -6.462 3.068 0.442 1.00 0.15 C ATOM 137 O ASN A 8 -7.154 2.305 -0.200 1.00 0.15 O ATOM 138 CB ASN A 8 -8.369 4.628 0.830 1.00 0.20 C ATOM 139 CG ASN A 8 -8.981 5.640 1.802 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.523 6.645 1.388 1.00 0.48 O ATOM 141 ND2 ASN A 8 -8.916 5.415 3.085 1.00 0.53 N ATOM 0 H ASN A 8 -6.035 5.845 0.977 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.326 3.521 2.363 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.145 5.111 -0.121 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.082 3.830 0.623 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -9.320 6.083 3.741 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -8.461 4.571 3.432 1.00 0.53 H new ATOM 148 N ARG A 9 -5.156 3.091 0.315 1.00 0.16 N ATOM 149 CA ARG A 9 -4.451 2.170 -0.636 1.00 0.17 C ATOM 150 C ARG A 9 -5.131 0.781 -0.643 1.00 0.16 C ATOM 151 O ARG A 9 -4.915 0.016 0.273 1.00 0.20 O ATOM 152 CB ARG A 9 -3.004 1.997 -0.162 1.00 0.22 C ATOM 153 CG ARG A 9 -2.185 1.285 -1.246 1.00 0.31 C ATOM 154 CD ARG A 9 -0.892 0.736 -0.635 1.00 0.88 C ATOM 155 NE ARG A 9 -1.216 -0.401 0.272 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.272 -1.210 0.668 1.00 1.73 C ATOM 157 NH1 ARG A 9 0.958 -1.022 0.274 1.00 2.25 N ATOM 158 NH2 ARG A 9 -0.559 -2.209 1.460 1.00 2.08 N ATOM 0 H ARG A 9 -4.541 3.716 0.836 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.488 2.594 -1.639 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.565 2.970 0.058 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.981 1.420 0.762 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.767 0.473 -1.681 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.952 1.978 -2.054 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.216 0.405 -1.424 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.376 1.521 -0.082 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.176 -0.547 0.583 1.00 1.07 H new ATOM 0 HH11 ARG A 9 1.182 -0.242 -0.344 1.00 2.25 H new ATOM 0 HH12 ARG A 9 1.695 -1.655 0.584 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -1.520 -2.356 1.768 1.00 2.08 H new ATOM 0 HH22 ARG A 9 0.178 -2.842 1.770 1.00 2.08 H new ATOM 172 N PRO A 10 -5.931 0.471 -1.658 1.00 0.16 N ATOM 173 CA PRO A 10 -6.608 -0.843 -1.715 1.00 0.17 C ATOM 174 C PRO A 10 -5.550 -1.956 -1.877 1.00 0.17 C ATOM 175 O PRO A 10 -4.883 -1.983 -2.888 1.00 0.20 O ATOM 176 CB PRO A 10 -7.524 -0.763 -2.966 1.00 0.21 C ATOM 177 CG PRO A 10 -7.305 0.631 -3.622 1.00 0.24 C ATOM 178 CD PRO A 10 -6.223 1.367 -2.803 1.00 0.23 C ATOM 0 HA PRO A 10 -7.179 -1.069 -0.814 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -7.282 -1.559 -3.670 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -8.569 -0.894 -2.684 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.991 0.521 -4.660 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -8.234 1.201 -3.629 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.330 1.547 -3.401 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.579 2.339 -2.462 1.00 0.23 H new ATOM 186 N PRO A 11 -5.411 -2.842 -0.898 1.00 0.16 N ATOM 187 CA PRO A 11 -4.422 -3.937 -0.989 1.00 0.21 C ATOM 188 C PRO A 11 -4.569 -4.720 -2.299 1.00 0.22 C ATOM 189 O PRO A 11 -5.091 -4.240 -3.284 1.00 0.26 O ATOM 190 CB PRO A 11 -4.722 -4.824 0.234 1.00 0.25 C ATOM 191 CG PRO A 11 -5.608 -3.998 1.194 1.00 0.20 C ATOM 192 CD PRO A 11 -6.196 -2.841 0.367 1.00 0.15 C ATOM 0 HA PRO A 11 -3.397 -3.567 -0.990 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -5.233 -5.738 -0.070 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -3.797 -5.124 0.727 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -6.402 -4.615 1.616 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -5.022 -3.617 2.030 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -7.258 -2.992 0.174 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -6.100 -1.891 0.892 1.00 0.15 H new ATOM 200 N LEU A 12 -4.035 -5.907 -2.319 1.00 0.21 N ATOM 201 CA LEU A 12 -4.043 -6.727 -3.569 1.00 0.25 C ATOM 202 C LEU A 12 -3.333 -5.902 -4.617 1.00 0.25 C ATOM 203 O LEU A 12 -3.317 -6.174 -5.801 1.00 0.35 O ATOM 204 CB LEU A 12 -5.472 -7.089 -4.007 1.00 0.27 C ATOM 205 CG LEU A 12 -5.948 -8.362 -3.285 1.00 0.36 C ATOM 206 CD1 LEU A 12 -5.115 -9.586 -3.722 1.00 0.45 C ATOM 207 CD2 LEU A 12 -5.830 -8.160 -1.769 1.00 0.55 C ATOM 0 H LEU A 12 -3.588 -6.352 -1.517 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.539 -7.681 -3.411 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -6.148 -6.263 -3.785 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -5.501 -7.243 -5.086 1.00 0.27 H new ATOM 0 HG LEU A 12 -6.989 -8.549 -3.550 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -5.470 -10.474 -3.198 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -5.220 -9.733 -4.797 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -4.066 -9.417 -3.480 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -6.167 -9.060 -1.255 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -4.791 -7.960 -1.508 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -6.449 -7.316 -1.465 1.00 0.55 H new ATOM 219 N GLU A 13 -2.690 -4.929 -4.100 1.00 0.25 N ATOM 220 CA GLU A 13 -1.849 -4.004 -4.838 1.00 0.28 C ATOM 221 C GLU A 13 -0.503 -4.242 -4.181 1.00 0.26 C ATOM 222 O GLU A 13 0.550 -4.159 -4.776 1.00 0.25 O ATOM 223 CB GLU A 13 -2.350 -2.592 -4.560 1.00 0.33 C ATOM 224 CG GLU A 13 -3.464 -2.212 -5.545 1.00 0.52 C ATOM 225 CD GLU A 13 -3.677 -0.696 -5.516 1.00 0.68 C ATOM 226 OE1 GLU A 13 -3.056 -0.047 -4.691 1.00 1.33 O ATOM 227 OE2 GLU A 13 -4.457 -0.211 -6.319 1.00 1.29 O ATOM 0 H GLU A 13 -2.722 -4.725 -3.101 1.00 0.25 H new ATOM 0 HA GLU A 13 -1.829 -4.132 -5.920 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -2.723 -2.527 -3.538 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -1.525 -1.884 -4.644 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -3.199 -2.533 -6.552 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -4.389 -2.725 -5.280 1.00 0.52 H new ATOM 234 N GLU A 14 -0.602 -4.644 -2.932 1.00 0.31 N ATOM 235 CA GLU A 14 0.553 -5.024 -2.122 1.00 0.36 C ATOM 236 C GLU A 14 1.741 -4.072 -2.322 1.00 0.31 C ATOM 237 O GLU A 14 2.829 -4.316 -1.844 1.00 0.30 O ATOM 238 CB GLU A 14 0.837 -6.503 -2.468 1.00 0.47 C ATOM 239 CG GLU A 14 2.032 -6.668 -3.432 1.00 1.42 C ATOM 240 CD GLU A 14 3.350 -6.716 -2.650 1.00 2.33 C ATOM 241 OE1 GLU A 14 3.307 -6.594 -1.437 1.00 2.94 O ATOM 242 OE2 GLU A 14 4.383 -6.874 -3.281 1.00 2.99 O ATOM 0 H GLU A 14 -1.492 -4.720 -2.439 1.00 0.31 H new ATOM 0 HA GLU A 14 0.357 -4.933 -1.054 1.00 0.36 H new ATOM 0 HB2 GLU A 14 1.037 -7.055 -1.550 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.052 -6.944 -2.918 1.00 0.47 H new ATOM 0 HG2 GLU A 14 1.914 -7.582 -4.014 1.00 1.42 H new ATOM 0 HG3 GLU A 14 2.053 -5.840 -4.140 1.00 1.42 H new ATOM 249 N ASP A 15 1.531 -2.958 -2.970 1.00 0.36 N ATOM 250 CA ASP A 15 2.645 -1.983 -3.128 1.00 0.46 C ATOM 251 C ASP A 15 2.157 -0.720 -3.781 1.00 0.57 C ATOM 252 O ASP A 15 2.814 -0.150 -4.631 1.00 0.88 O ATOM 253 CB ASP A 15 3.761 -2.552 -3.977 1.00 0.54 C ATOM 254 CG ASP A 15 5.117 -1.979 -3.545 1.00 0.81 C ATOM 255 OD1 ASP A 15 5.714 -2.540 -2.641 1.00 1.16 O ATOM 256 OD2 ASP A 15 5.532 -0.989 -4.125 1.00 1.65 O ATOM 0 H ASP A 15 0.644 -2.684 -3.393 1.00 0.36 H new ATOM 0 HA ASP A 15 3.022 -1.769 -2.128 1.00 0.46 H new ATOM 0 HB2 ASP A 15 3.775 -3.638 -3.888 1.00 0.54 H new ATOM 0 HB3 ASP A 15 3.580 -2.320 -5.027 1.00 0.54 H new ATOM 261 N ASP A 16 1.025 -0.286 -3.423 1.00 0.46 N ATOM 262 CA ASP A 16 0.519 0.924 -4.063 1.00 0.60 C ATOM 263 C ASP A 16 0.321 0.631 -5.531 1.00 0.77 C ATOM 264 O ASP A 16 0.374 1.513 -6.359 1.00 0.82 O ATOM 265 CB ASP A 16 1.483 2.106 -3.854 1.00 0.62 C ATOM 266 CG ASP A 16 0.710 3.427 -3.928 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.044 3.597 -4.872 1.00 1.29 O ATOM 268 OD2 ASP A 16 0.885 4.245 -3.040 1.00 1.51 O ATOM 0 H ASP A 16 0.420 -0.707 -2.718 1.00 0.46 H new ATOM 0 HA ASP A 16 -0.431 1.212 -3.614 1.00 0.60 H new ATOM 0 HB2 ASP A 16 1.977 2.017 -2.887 1.00 0.62 H new ATOM 0 HB3 ASP A 16 2.264 2.088 -4.614 1.00 0.62 H new ATOM 273 N GLU A 17 0.080 -0.628 -5.794 1.00 0.96 N ATOM 274 CA GLU A 17 -0.167 -1.177 -7.159 1.00 1.28 C ATOM 275 C GLU A 17 0.868 -2.253 -7.442 1.00 1.40 C ATOM 276 O GLU A 17 1.059 -2.613 -8.585 1.00 1.56 O ATOM 277 CB GLU A 17 -0.092 -0.120 -8.278 1.00 1.58 C ATOM 278 CG GLU A 17 -1.319 0.823 -8.210 1.00 2.01 C ATOM 279 CD GLU A 17 -2.448 0.287 -9.100 1.00 2.65 C ATOM 280 OE1 GLU A 17 -2.515 -0.919 -9.275 1.00 3.00 O ATOM 281 OE2 GLU A 17 -3.225 1.091 -9.588 1.00 3.37 O ATOM 0 H GLU A 17 0.043 -1.341 -5.066 1.00 0.96 H new ATOM 0 HA GLU A 17 -1.184 -1.570 -7.162 1.00 1.28 H new ATOM 0 HB2 GLU A 17 0.826 0.459 -8.180 1.00 1.58 H new ATOM 0 HB3 GLU A 17 -0.056 -0.612 -9.250 1.00 1.58 H new ATOM 0 HG2 GLU A 17 -1.666 0.907 -7.180 1.00 2.01 H new ATOM 0 HG3 GLU A 17 -1.036 1.825 -8.533 1.00 2.01 H new ATOM 288 N GLU A 18 1.574 -2.763 -6.443 1.00 1.72 N ATOM 289 CA GLU A 18 2.599 -3.790 -6.776 1.00 2.04 C ATOM 290 C GLU A 18 3.746 -3.033 -7.436 1.00 2.18 C ATOM 291 O GLU A 18 4.615 -3.604 -8.065 1.00 2.34 O ATOM 292 CB GLU A 18 2.010 -4.856 -7.737 1.00 2.61 C ATOM 293 CG GLU A 18 2.606 -6.235 -7.428 1.00 3.01 C ATOM 294 CD GLU A 18 1.988 -7.279 -8.361 1.00 3.74 C ATOM 295 OE1 GLU A 18 2.373 -7.314 -9.517 1.00 4.30 O ATOM 296 OE2 GLU A 18 1.139 -8.027 -7.901 1.00 4.16 O ATOM 0 H GLU A 18 1.483 -2.518 -5.457 1.00 1.72 H new ATOM 0 HA GLU A 18 2.937 -4.325 -5.888 1.00 2.04 H new ATOM 0 HB2 GLU A 18 0.925 -4.889 -7.634 1.00 2.61 H new ATOM 0 HB3 GLU A 18 2.224 -4.583 -8.770 1.00 2.61 H new ATOM 0 HG2 GLU A 18 3.688 -6.212 -7.556 1.00 3.01 H new ATOM 0 HG3 GLU A 18 2.414 -6.501 -6.389 1.00 3.01 H new ATOM 303 N GLY A 19 3.741 -1.725 -7.287 1.00 2.51 N ATOM 304 CA GLY A 19 4.821 -0.902 -7.898 1.00 3.05 C ATOM 305 C GLY A 19 4.622 -0.844 -9.413 1.00 3.68 C ATOM 306 O GLY A 19 5.539 -0.563 -10.159 1.00 4.25 O ATOM 0 H GLY A 19 3.035 -1.201 -6.770 1.00 2.51 H new ATOM 0 HA2 GLY A 19 4.807 0.104 -7.480 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.796 -1.330 -7.665 1.00 3.05 H new