USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 1 LYS N :NH3+ -175:sc= -0.823 (180deg=-1.15) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -126:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.112) USER MOD Single : A 8 ASN : amide:sc= -5.33! K(o=-5.3!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.010 15.209 -1.534 1.00 0.67 N ATOM 2 CA LYS A 1 -0.943 15.537 -0.418 1.00 0.47 C ATOM 3 C LYS A 1 -2.255 14.775 -0.611 1.00 0.39 C ATOM 4 O LYS A 1 -3.224 15.004 0.085 1.00 0.49 O ATOM 5 CB LYS A 1 -1.225 17.043 -0.411 1.00 0.51 C ATOM 6 CG LYS A 1 0.091 17.817 -0.551 1.00 0.67 C ATOM 7 CD LYS A 1 1.020 17.478 0.620 1.00 1.46 C ATOM 8 CE LYS A 1 2.123 18.533 0.724 1.00 1.94 C ATOM 9 NZ LYS A 1 2.966 18.492 -0.504 1.00 2.80 N ATOM 0 H1 LYS A 1 0.911 15.659 -1.360 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.114 14.178 -1.591 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.403 15.561 -2.430 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.489 15.248 0.530 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -1.898 17.300 -1.229 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -1.727 17.324 0.515 1.00 0.51 H new ATOM 0 HG2 LYS A 1 0.574 17.564 -1.495 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -0.107 18.889 -0.571 1.00 0.67 H new ATOM 0 HD2 LYS A 1 0.451 17.440 1.549 1.00 1.46 H new ATOM 0 HD3 LYS A 1 1.460 16.491 0.474 1.00 1.46 H new ATOM 0 HE2 LYS A 1 1.684 19.523 0.844 1.00 1.94 H new ATOM 0 HE3 LYS A 1 2.736 18.348 1.606 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 3.834 19.042 -0.347 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 3.215 17.506 -0.721 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 2.437 18.899 -1.302 1.00 2.80 H new ATOM 25 N VAL A 2 -2.296 13.870 -1.550 1.00 0.27 N ATOM 26 CA VAL A 2 -3.548 13.095 -1.782 1.00 0.27 C ATOM 27 C VAL A 2 -3.668 12.006 -0.717 1.00 0.25 C ATOM 28 O VAL A 2 -3.994 10.872 -1.001 1.00 0.33 O ATOM 29 CB VAL A 2 -3.503 12.461 -3.177 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.910 12.024 -3.597 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.970 13.486 -4.180 1.00 1.44 C ATOM 0 H VAL A 2 -1.518 13.634 -2.166 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.412 13.757 -1.719 1.00 0.27 H new ATOM 0 HB VAL A 2 -2.849 11.590 -3.155 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.870 11.574 -4.589 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.293 11.295 -2.883 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -5.569 12.892 -3.618 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -2.936 13.039 -5.174 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -3.627 14.356 -4.195 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -1.967 13.794 -3.887 1.00 1.44 H new ATOM 41 N GLY A 3 -3.407 12.358 0.510 1.00 0.21 N ATOM 42 CA GLY A 3 -3.493 11.369 1.627 1.00 0.27 C ATOM 43 C GLY A 3 -4.748 10.531 1.489 1.00 0.28 C ATOM 44 O GLY A 3 -4.765 9.358 1.775 1.00 0.37 O ATOM 0 H GLY A 3 -3.134 13.299 0.793 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.614 10.724 1.620 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.499 11.890 2.584 1.00 0.27 H new ATOM 48 N PHE A 4 -5.775 11.159 1.039 1.00 0.22 N ATOM 49 CA PHE A 4 -7.093 10.529 0.823 1.00 0.30 C ATOM 50 C PHE A 4 -7.020 9.045 0.606 1.00 0.28 C ATOM 51 O PHE A 4 -7.525 8.212 1.332 1.00 0.35 O ATOM 52 CB PHE A 4 -7.605 11.074 -0.515 1.00 0.34 C ATOM 53 CG PHE A 4 -8.280 12.395 -0.316 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.616 12.396 0.059 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.590 13.591 -0.501 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.286 13.609 0.255 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.251 14.811 -0.306 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.602 14.819 0.073 1.00 0.57 C ATOM 0 H PHE A 4 -5.755 12.149 0.795 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.705 10.737 1.701 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.774 11.184 -1.212 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.303 10.365 -0.961 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.138 11.461 0.200 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.550 13.578 -0.793 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.326 13.613 0.545 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.722 15.742 -0.447 1.00 1.50 H new ATOM 0 HZ PHE A 4 -10.115 15.757 0.224 1.00 0.57 H new ATOM 68 N PHE A 5 -6.488 8.792 -0.513 1.00 0.25 N ATOM 69 CA PHE A 5 -6.397 7.507 -1.084 1.00 0.29 C ATOM 70 C PHE A 5 -5.082 6.918 -0.667 1.00 0.32 C ATOM 71 O PHE A 5 -4.917 5.725 -0.516 1.00 0.49 O ATOM 72 CB PHE A 5 -6.469 7.824 -2.569 1.00 0.30 C ATOM 73 CG PHE A 5 -5.844 6.731 -3.376 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.461 6.703 -3.453 1.00 0.71 C ATOM 75 CD2 PHE A 5 -6.617 5.774 -4.033 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.821 5.704 -4.195 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.986 4.770 -4.779 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.585 4.735 -4.861 1.00 0.60 C ATOM 0 H PHE A 5 -6.076 9.518 -1.099 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.158 6.783 -0.792 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.509 7.954 -2.868 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.960 8.767 -2.769 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -3.877 7.453 -2.940 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -7.694 5.807 -3.967 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.743 5.679 -4.254 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.576 4.024 -5.290 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.096 3.963 -5.436 1.00 0.60 H new ATOM 88 N LYS A 6 -4.154 7.778 -0.447 1.00 0.26 N ATOM 89 CA LYS A 6 -2.833 7.311 0.007 1.00 0.28 C ATOM 90 C LYS A 6 -3.048 6.769 1.415 1.00 0.26 C ATOM 91 O LYS A 6 -2.195 6.127 1.995 1.00 0.31 O ATOM 92 CB LYS A 6 -1.833 8.490 -0.008 1.00 0.32 C ATOM 93 CG LYS A 6 -0.747 8.265 -1.070 1.00 0.41 C ATOM 94 CD LYS A 6 0.362 9.310 -0.903 1.00 0.42 C ATOM 95 CE LYS A 6 -0.196 10.713 -1.165 1.00 1.18 C ATOM 96 NZ LYS A 6 0.927 11.646 -1.462 1.00 1.84 N ATOM 0 H LYS A 6 -4.249 8.787 -0.561 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.416 6.539 -0.639 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.363 9.420 -0.213 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.372 8.596 0.974 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.332 7.262 -0.973 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.180 8.336 -2.068 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.775 9.256 0.104 1.00 0.42 H new ATOM 0 HD3 LYS A 6 1.178 9.100 -1.594 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -0.894 10.688 -2.002 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -0.753 11.063 -0.296 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 0.876 12.465 -0.823 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.833 11.154 -1.323 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 0.857 11.971 -2.447 1.00 1.84 H new ATOM 110 N ARG A 7 -4.215 7.023 1.959 1.00 0.23 N ATOM 111 CA ARG A 7 -4.550 6.535 3.315 1.00 0.22 C ATOM 112 C ARG A 7 -5.461 5.316 3.186 1.00 0.17 C ATOM 113 O ARG A 7 -5.681 4.587 4.134 1.00 0.15 O ATOM 114 CB ARG A 7 -5.285 7.651 4.060 1.00 0.25 C ATOM 115 CG ARG A 7 -4.277 8.607 4.718 1.00 0.75 C ATOM 116 CD ARG A 7 -3.527 7.899 5.873 1.00 0.27 C ATOM 117 NE ARG A 7 -3.549 8.760 7.097 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.229 10.028 7.043 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.814 10.553 5.923 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.309 10.764 8.117 1.00 2.18 N ATOM 0 H ARG A 7 -4.955 7.558 1.505 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.648 6.258 3.860 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.921 8.202 3.367 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.938 7.222 4.819 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.562 8.958 3.974 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.797 9.486 5.100 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -3.994 6.937 6.086 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -2.497 7.696 5.579 1.00 0.27 H new ATOM 0 HE ARG A 7 -3.819 8.350 7.991 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.738 9.975 5.086 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.565 11.541 5.884 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -3.620 10.351 8.996 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.060 11.752 8.078 1.00 2.18 H new ATOM 134 N ASN A 8 -5.999 5.101 2.017 1.00 0.18 N ATOM 135 CA ASN A 8 -6.916 3.934 1.799 1.00 0.17 C ATOM 136 C ASN A 8 -6.555 3.222 0.493 1.00 0.15 C ATOM 137 O ASN A 8 -7.357 2.502 -0.066 1.00 0.15 O ATOM 138 CB ASN A 8 -8.359 4.436 1.718 1.00 0.20 C ATOM 139 CG ASN A 8 -8.682 5.266 2.962 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.580 4.935 3.711 1.00 0.48 O ATOM 141 ND2 ASN A 8 -7.984 6.340 3.215 1.00 0.53 N ATOM 0 H ASN A 8 -5.845 5.685 1.195 1.00 0.18 H new ATOM 0 HA ASN A 8 -6.811 3.235 2.629 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.496 5.039 0.820 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.045 3.592 1.643 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -8.192 6.901 4.041 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -7.230 6.618 2.587 1.00 0.53 H new ATOM 148 N ARG A 9 -5.356 3.414 0.006 1.00 0.16 N ATOM 149 CA ARG A 9 -4.934 2.747 -1.265 1.00 0.17 C ATOM 150 C ARG A 9 -5.395 1.271 -1.260 1.00 0.16 C ATOM 151 O ARG A 9 -4.814 0.482 -0.546 1.00 0.20 O ATOM 152 CB ARG A 9 -3.403 2.779 -1.352 1.00 0.22 C ATOM 153 CG ARG A 9 -2.942 2.334 -2.755 1.00 0.31 C ATOM 154 CD ARG A 9 -1.513 1.777 -2.692 1.00 0.88 C ATOM 155 NE ARG A 9 -0.690 2.575 -1.725 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.569 3.871 -1.838 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.029 4.490 -2.890 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.063 4.544 -0.916 1.00 2.08 N ATOM 0 H ARG A 9 -4.646 4.007 0.436 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.379 3.267 -2.113 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -3.040 3.786 -1.144 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.974 2.123 -0.595 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -3.619 1.574 -3.144 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.981 3.178 -3.443 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.535 0.731 -2.386 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.058 1.809 -3.682 1.00 0.88 H new ATOM 0 HE ARG A 9 -0.214 2.095 -0.961 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.487 3.962 -3.633 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -0.930 5.502 -2.970 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.460 4.058 -0.112 1.00 2.08 H new ATOM 0 HH22 ARG A 9 0.160 5.556 -1.000 1.00 2.08 H new ATOM 172 N PRO A 10 -6.411 0.913 -2.038 1.00 0.16 N ATOM 173 CA PRO A 10 -6.885 -0.488 -2.064 1.00 0.17 C ATOM 174 C PRO A 10 -5.768 -1.390 -2.627 1.00 0.17 C ATOM 175 O PRO A 10 -5.415 -1.235 -3.773 1.00 0.20 O ATOM 176 CB PRO A 10 -8.116 -0.476 -3.008 1.00 0.21 C ATOM 177 CG PRO A 10 -8.293 0.979 -3.532 1.00 0.24 C ATOM 178 CD PRO A 10 -7.153 1.833 -2.936 1.00 0.23 C ATOM 0 HA PRO A 10 -7.144 -0.870 -1.077 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -7.969 -1.167 -3.838 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -9.010 -0.803 -2.476 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -8.258 1.000 -4.621 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -9.264 1.377 -3.236 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -6.505 2.228 -3.719 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -7.547 2.688 -2.387 1.00 0.23 H new ATOM 186 N PRO A 11 -5.233 -2.304 -1.832 1.00 0.16 N ATOM 187 CA PRO A 11 -4.165 -3.202 -2.316 1.00 0.21 C ATOM 188 C PRO A 11 -4.581 -3.917 -3.612 1.00 0.22 C ATOM 189 O PRO A 11 -5.475 -3.501 -4.321 1.00 0.26 O ATOM 190 CB PRO A 11 -3.958 -4.204 -1.165 1.00 0.25 C ATOM 191 CG PRO A 11 -4.648 -3.616 0.088 1.00 0.20 C ATOM 192 CD PRO A 11 -5.615 -2.528 -0.410 1.00 0.15 C ATOM 0 HA PRO A 11 -3.251 -2.662 -2.563 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -4.385 -5.174 -1.419 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -2.896 -4.362 -0.980 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -5.186 -4.391 0.634 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -3.912 -3.196 0.774 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.652 -2.851 -0.325 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -5.517 -1.613 0.175 1.00 0.15 H new ATOM 200 N LEU A 12 -3.869 -4.962 -3.945 1.00 0.21 N ATOM 201 CA LEU A 12 -4.116 -5.702 -5.225 1.00 0.25 C ATOM 202 C LEU A 12 -3.768 -4.749 -6.357 1.00 0.25 C ATOM 203 O LEU A 12 -3.867 -5.014 -7.538 1.00 0.35 O ATOM 204 CB LEU A 12 -5.569 -6.186 -5.321 1.00 0.27 C ATOM 205 CG LEU A 12 -5.683 -7.324 -6.355 1.00 0.36 C ATOM 206 CD1 LEU A 12 -5.307 -8.666 -5.714 1.00 0.45 C ATOM 207 CD2 LEU A 12 -7.124 -7.408 -6.871 1.00 0.55 C ATOM 0 H LEU A 12 -3.113 -5.343 -3.376 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.499 -6.599 -5.277 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -5.909 -6.535 -4.346 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -6.218 -5.358 -5.607 1.00 0.27 H new ATOM 0 HG LEU A 12 -5.002 -7.114 -7.180 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -5.392 -9.460 -6.456 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -4.281 -8.620 -5.348 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -5.980 -8.873 -4.882 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -7.202 -8.213 -7.602 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -7.798 -7.607 -6.038 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -7.398 -6.463 -7.341 1.00 0.55 H new ATOM 219 N GLU A 13 -3.304 -3.666 -5.900 1.00 0.25 N ATOM 220 CA GLU A 13 -2.804 -2.538 -6.655 1.00 0.28 C ATOM 221 C GLU A 13 -1.536 -2.204 -5.860 1.00 0.26 C ATOM 222 O GLU A 13 -0.783 -1.309 -6.158 1.00 0.25 O ATOM 223 CB GLU A 13 -3.883 -1.444 -6.582 1.00 0.33 C ATOM 224 CG GLU A 13 -3.314 -0.082 -6.166 1.00 0.52 C ATOM 225 CD GLU A 13 -4.423 0.970 -6.229 1.00 0.68 C ATOM 226 OE1 GLU A 13 -4.957 1.176 -7.307 1.00 1.29 O ATOM 227 OE2 GLU A 13 -4.720 1.552 -5.199 1.00 1.33 O ATOM 0 H GLU A 13 -3.246 -3.502 -4.895 1.00 0.25 H new ATOM 0 HA GLU A 13 -2.590 -2.683 -7.714 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -4.366 -1.350 -7.554 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -4.653 -1.745 -5.871 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -2.907 -0.138 -5.156 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -2.493 0.199 -6.825 1.00 0.52 H new ATOM 234 N GLU A 14 -1.361 -3.011 -4.825 1.00 0.31 N ATOM 235 CA GLU A 14 -0.236 -2.963 -3.872 1.00 0.36 C ATOM 236 C GLU A 14 0.824 -1.921 -4.245 1.00 0.31 C ATOM 237 O GLU A 14 1.118 -1.044 -3.457 1.00 0.30 O ATOM 238 CB GLU A 14 0.320 -4.404 -3.792 1.00 0.47 C ATOM 239 CG GLU A 14 1.492 -4.623 -4.761 1.00 1.42 C ATOM 240 CD GLU A 14 1.921 -6.090 -4.709 1.00 2.33 C ATOM 241 OE1 GLU A 14 1.253 -6.904 -5.326 1.00 2.99 O ATOM 242 OE2 GLU A 14 2.911 -6.375 -4.055 1.00 2.94 O ATOM 0 H GLU A 14 -2.023 -3.755 -4.607 1.00 0.31 H new ATOM 0 HA GLU A 14 -0.574 -2.630 -2.891 1.00 0.36 H new ATOM 0 HB2 GLU A 14 0.649 -4.610 -2.773 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.476 -5.113 -4.020 1.00 0.47 H new ATOM 0 HG2 GLU A 14 1.196 -4.354 -5.775 1.00 1.42 H new ATOM 0 HG3 GLU A 14 2.328 -3.978 -4.491 1.00 1.42 H new ATOM 249 N ASP A 15 1.403 -1.983 -5.417 1.00 0.36 N ATOM 250 CA ASP A 15 2.432 -0.959 -5.770 1.00 0.46 C ATOM 251 C ASP A 15 1.778 0.194 -6.460 1.00 0.57 C ATOM 252 O ASP A 15 2.285 0.720 -7.432 1.00 0.88 O ATOM 253 CB ASP A 15 3.470 -1.528 -6.711 1.00 0.54 C ATOM 254 CG ASP A 15 4.772 -0.723 -6.618 1.00 0.81 C ATOM 255 OD1 ASP A 15 4.695 0.460 -6.329 1.00 1.65 O ATOM 256 OD2 ASP A 15 5.822 -1.304 -6.836 1.00 1.16 O ATOM 0 H ASP A 15 1.213 -2.684 -6.133 1.00 0.36 H new ATOM 0 HA ASP A 15 2.912 -0.642 -4.844 1.00 0.46 H new ATOM 0 HB2 ASP A 15 3.662 -2.572 -6.463 1.00 0.54 H new ATOM 0 HB3 ASP A 15 3.094 -1.507 -7.734 1.00 0.54 H new ATOM 261 N ASP A 16 0.653 0.570 -6.015 1.00 0.46 N ATOM 262 CA ASP A 16 -0.029 1.661 -6.705 1.00 0.60 C ATOM 263 C ASP A 16 -0.311 1.205 -8.117 1.00 0.77 C ATOM 264 O ASP A 16 -0.209 1.957 -9.060 1.00 0.82 O ATOM 265 CB ASP A 16 0.815 2.946 -6.690 1.00 0.62 C ATOM 266 CG ASP A 16 -0.095 4.165 -6.862 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.953 4.121 -7.728 1.00 1.29 O ATOM 268 OD2 ASP A 16 0.082 5.121 -6.125 1.00 1.51 O ATOM 0 H ASP A 16 0.169 0.177 -5.207 1.00 0.46 H new ATOM 0 HA ASP A 16 -0.962 1.901 -6.196 1.00 0.60 H new ATOM 0 HB2 ASP A 16 1.365 3.020 -5.752 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.554 2.916 -7.491 1.00 0.62 H new ATOM 273 N GLU A 17 -0.671 -0.051 -8.195 1.00 0.96 N ATOM 274 CA GLU A 17 -1.010 -0.762 -9.453 1.00 1.28 C ATOM 275 C GLU A 17 -0.049 -1.927 -9.593 1.00 1.40 C ATOM 276 O GLU A 17 0.001 -2.552 -10.632 1.00 1.56 O ATOM 277 CB GLU A 17 -0.906 0.118 -10.714 1.00 1.58 C ATOM 278 CG GLU A 17 -2.040 1.173 -10.734 1.00 2.01 C ATOM 279 CD GLU A 17 -3.248 0.637 -11.514 1.00 2.65 C ATOM 280 OE1 GLU A 17 -3.887 -0.279 -11.022 1.00 3.37 O ATOM 281 OE2 GLU A 17 -3.511 1.154 -12.588 1.00 3.00 O ATOM 0 H GLU A 17 -0.746 -0.647 -7.371 1.00 0.96 H new ATOM 0 HA GLU A 17 -2.051 -1.078 -9.383 1.00 1.28 H new ATOM 0 HB2 GLU A 17 0.063 0.617 -10.738 1.00 1.58 H new ATOM 0 HB3 GLU A 17 -0.966 -0.506 -11.606 1.00 1.58 H new ATOM 0 HG2 GLU A 17 -2.336 1.419 -9.714 1.00 2.01 H new ATOM 0 HG3 GLU A 17 -1.681 2.095 -11.193 1.00 2.01 H new ATOM 288 N GLU A 18 0.758 -2.228 -8.584 1.00 1.72 N ATOM 289 CA GLU A 18 1.705 -3.348 -8.786 1.00 2.04 C ATOM 290 C GLU A 18 2.707 -2.839 -9.813 1.00 2.18 C ATOM 291 O GLU A 18 3.470 -3.582 -10.398 1.00 2.34 O ATOM 292 CB GLU A 18 0.954 -4.597 -9.313 1.00 2.61 C ATOM 293 CG GLU A 18 1.590 -5.874 -8.748 1.00 3.01 C ATOM 294 CD GLU A 18 0.992 -7.096 -9.447 1.00 3.74 C ATOM 295 OE1 GLU A 18 0.656 -6.980 -10.615 1.00 4.30 O ATOM 296 OE2 GLU A 18 0.880 -8.126 -8.804 1.00 4.16 O ATOM 0 H GLU A 18 0.791 -1.761 -7.678 1.00 1.72 H new ATOM 0 HA GLU A 18 2.196 -3.648 -7.860 1.00 2.04 H new ATOM 0 HB2 GLU A 18 -0.096 -4.547 -9.026 1.00 2.61 H new ATOM 0 HB3 GLU A 18 0.986 -4.617 -10.402 1.00 2.61 H new ATOM 0 HG2 GLU A 18 2.670 -5.850 -8.895 1.00 3.01 H new ATOM 0 HG3 GLU A 18 1.416 -5.935 -7.674 1.00 3.01 H new ATOM 303 N GLY A 19 2.694 -1.541 -10.025 1.00 2.51 N ATOM 304 CA GLY A 19 3.633 -0.934 -11.010 1.00 3.05 C ATOM 305 C GLY A 19 3.240 0.521 -11.261 1.00 3.68 C ATOM 306 O GLY A 19 3.088 1.301 -10.341 1.00 4.25 O ATOM 0 H GLY A 19 2.072 -0.882 -9.556 1.00 2.51 H new ATOM 0 HA2 GLY A 19 4.655 -0.986 -10.634 1.00 3.05 H new ATOM 0 HA3 GLY A 19 3.609 -1.495 -11.944 1.00 3.05 H new ATOM 310 N GLU A 20 3.074 0.896 -12.500 1.00 3.78 N ATOM 311 CA GLU A 20 2.689 2.303 -12.808 1.00 4.49 C ATOM 312 C GLU A 20 1.187 2.483 -12.584 1.00 5.04 C ATOM 313 O GLU A 20 0.449 1.554 -12.870 1.00 5.55 O ATOM 314 CB GLU A 20 3.036 2.620 -14.268 1.00 4.64 C ATOM 315 CG GLU A 20 2.311 1.642 -15.204 1.00 5.45 C ATOM 316 CD GLU A 20 0.862 2.091 -15.406 1.00 5.91 C ATOM 317 OE1 GLU A 20 0.658 3.259 -15.697 1.00 6.11 O ATOM 318 OE2 GLU A 20 -0.021 1.260 -15.267 1.00 6.35 O ATOM 319 OXT GLU A 20 0.799 3.547 -12.130 1.00 5.21 O ATOM 0 H GLU A 20 3.188 0.289 -13.312 1.00 3.78 H new ATOM 0 HA GLU A 20 3.234 2.982 -12.152 1.00 4.49 H new ATOM 0 HB2 GLU A 20 2.748 3.644 -14.505 1.00 4.64 H new ATOM 0 HB3 GLU A 20 4.113 2.549 -14.418 1.00 4.64 H new ATOM 0 HG2 GLU A 20 2.824 1.597 -16.165 1.00 5.45 H new ATOM 0 HG3 GLU A 20 2.334 0.637 -14.783 1.00 5.45 H new TER 326 GLU A 20