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+ -150:sc= -0.256 (180deg=-1.4!) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= -0.0143 (180deg=-0.285) USER MOD Single : A 6 LYS NZ :NH3+ 139:sc= -0.249 (180deg=-1.47!) USER MOD Single : A 8 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.289 15.821 -0.322 1.00 0.67 N ATOM 2 CA LYS A 1 0.031 14.451 -0.848 1.00 0.47 C ATOM 3 C LYS A 1 -1.451 14.110 -0.669 1.00 0.39 C ATOM 4 O LYS A 1 -2.039 14.377 0.361 1.00 0.49 O ATOM 5 CB LYS A 1 0.884 13.435 -0.079 1.00 0.51 C ATOM 6 CG LYS A 1 2.373 13.806 -0.180 1.00 0.67 C ATOM 7 CD LYS A 1 2.952 13.322 -1.515 1.00 1.46 C ATOM 8 CE LYS A 1 4.464 13.553 -1.527 1.00 1.94 C ATOM 9 NZ LYS A 1 4.741 15.018 -1.495 1.00 2.80 N ATOM 0 H1 LYS A 1 1.072 16.255 -0.852 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.567 16.402 -0.431 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.543 15.764 0.685 1.00 0.67 H new ATOM 0 HA LYS A 1 0.291 14.414 -1.906 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.578 13.410 0.967 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.723 12.435 -0.482 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.492 14.886 -0.094 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.924 13.358 0.647 1.00 0.67 H new ATOM 0 HD2 LYS A 1 2.734 12.263 -1.656 1.00 1.46 H new ATOM 0 HD3 LYS A 1 2.485 13.857 -2.342 1.00 1.46 H new ATOM 0 HE2 LYS A 1 4.924 13.066 -0.668 1.00 1.94 H new ATOM 0 HE3 LYS A 1 4.904 13.108 -2.419 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 5.733 15.190 -1.756 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 4.116 15.504 -2.169 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 4.567 15.383 -0.537 1.00 2.80 H new ATOM 25 N VAL A 2 -2.057 13.521 -1.662 1.00 0.27 N ATOM 26 CA VAL A 2 -3.500 13.164 -1.548 1.00 0.27 C ATOM 27 C VAL A 2 -3.668 12.047 -0.516 1.00 0.25 C ATOM 28 O VAL A 2 -4.240 11.015 -0.800 1.00 0.33 O ATOM 29 CB VAL A 2 -4.016 12.685 -2.905 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.146 13.879 -3.853 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.033 11.671 -3.495 1.00 1.44 C ATOM 0 H VAL A 2 -1.616 13.271 -2.547 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.067 14.040 -1.233 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.991 12.215 -2.777 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.514 13.537 -4.820 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.846 14.602 -3.434 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.171 14.350 -3.981 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.400 11.329 -4.463 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -2.058 12.141 -3.622 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.940 10.820 -2.821 1.00 1.44 H new ATOM 41 N GLY A 3 -3.169 12.256 0.681 1.00 0.21 N ATOM 42 CA GLY A 3 -3.280 11.224 1.763 1.00 0.27 C ATOM 43 C GLY A 3 -4.624 10.523 1.696 1.00 0.28 C ATOM 44 O GLY A 3 -4.743 9.344 1.932 1.00 0.37 O ATOM 0 H GLY A 3 -2.683 13.109 0.957 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.477 10.494 1.660 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.158 11.697 2.738 1.00 0.27 H new ATOM 48 N PHE A 4 -5.610 11.271 1.353 1.00 0.22 N ATOM 49 CA PHE A 4 -6.994 10.776 1.215 1.00 0.30 C ATOM 50 C PHE A 4 -7.062 9.332 0.815 1.00 0.28 C ATOM 51 O PHE A 4 -7.560 8.446 1.485 1.00 0.35 O ATOM 52 CB PHE A 4 -7.591 11.520 0.014 1.00 0.34 C ATOM 53 CG PHE A 4 -8.146 12.843 0.439 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.442 12.880 0.937 1.00 1.38 C ATOM 55 CD2 PHE A 4 -7.386 14.007 0.343 1.00 0.97 C ATOM 56 CE1 PHE A 4 -9.999 14.097 1.347 1.00 1.50 C ATOM 57 CE2 PHE A 4 -7.934 15.229 0.750 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.244 15.274 1.254 1.00 0.57 C ATOM 0 H PHE A 4 -5.510 12.266 1.150 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.497 10.918 2.171 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.825 11.668 -0.747 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.378 10.918 -0.440 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.020 11.970 1.008 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -6.378 13.966 -0.044 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -11.007 14.129 1.734 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -7.351 16.135 0.677 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.669 16.215 1.570 1.00 0.57 H new ATOM 68 N PHE A 5 -6.659 9.189 -0.377 1.00 0.25 N ATOM 69 CA PHE A 5 -6.722 7.983 -1.104 1.00 0.29 C ATOM 70 C PHE A 5 -5.420 7.267 -0.902 1.00 0.32 C ATOM 71 O PHE A 5 -5.329 6.056 -0.917 1.00 0.49 O ATOM 72 CB PHE A 5 -6.918 8.489 -2.525 1.00 0.30 C ATOM 73 CG PHE A 5 -6.478 7.462 -3.517 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.120 7.336 -3.751 1.00 0.86 C ATOM 75 CD2 PHE A 5 -7.396 6.654 -4.188 1.00 0.71 C ATOM 76 CE1 PHE A 5 -4.650 6.392 -4.670 1.00 0.95 C ATOM 77 CE2 PHE A 5 -6.938 5.705 -5.110 1.00 0.75 C ATOM 78 CZ PHE A 5 -5.562 5.574 -5.352 1.00 0.60 C ATOM 0 H PHE A 5 -6.249 9.955 -0.911 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.502 7.276 -0.822 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.968 8.733 -2.688 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.351 9.409 -2.670 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.421 7.968 -3.223 1.00 0.86 H new ATOM 0 HD2 PHE A 5 -8.454 6.760 -3.997 1.00 0.71 H new ATOM 0 HE1 PHE A 5 -3.590 6.294 -4.853 1.00 0.95 H new ATOM 0 HE2 PHE A 5 -7.642 5.075 -5.634 1.00 0.75 H new ATOM 0 HZ PHE A 5 -5.206 4.844 -6.063 1.00 0.60 H new ATOM 88 N LYS A 6 -4.414 8.036 -0.670 1.00 0.26 N ATOM 89 CA LYS A 6 -3.095 7.439 -0.411 1.00 0.28 C ATOM 90 C LYS A 6 -3.221 6.726 0.929 1.00 0.26 C ATOM 91 O LYS A 6 -2.378 5.944 1.324 1.00 0.31 O ATOM 92 CB LYS A 6 -2.021 8.549 -0.374 1.00 0.32 C ATOM 93 CG LYS A 6 -1.068 8.410 -1.572 1.00 0.41 C ATOM 94 CD LYS A 6 -0.071 9.583 -1.598 1.00 0.42 C ATOM 95 CE LYS A 6 1.103 9.302 -0.653 1.00 1.18 C ATOM 96 NZ LYS A 6 1.766 8.026 -1.045 1.00 1.84 N ATOM 0 H LYS A 6 -4.447 9.055 -0.648 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.791 6.738 -1.188 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.500 9.528 -0.393 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.457 8.488 0.557 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.528 7.465 -1.508 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.639 8.388 -2.500 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.298 9.734 -2.613 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.574 10.504 -1.301 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.819 10.123 -0.692 1.00 1.18 H new ATOM 0 HE3 LYS A 6 0.748 9.238 0.376 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.798 8.135 -0.975 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.454 7.264 -0.410 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.509 7.788 -2.024 1.00 1.84 H new ATOM 110 N ARG A 7 -4.304 6.986 1.618 1.00 0.23 N ATOM 111 CA ARG A 7 -4.553 6.336 2.921 1.00 0.22 C ATOM 112 C ARG A 7 -5.490 5.154 2.694 1.00 0.17 C ATOM 113 O ARG A 7 -5.597 4.255 3.505 1.00 0.15 O ATOM 114 CB ARG A 7 -5.222 7.350 3.846 1.00 0.25 C ATOM 115 CG ARG A 7 -4.164 8.260 4.481 1.00 0.75 C ATOM 116 CD ARG A 7 -4.838 9.504 5.063 1.00 0.27 C ATOM 117 NE ARG A 7 -6.104 9.111 5.743 1.00 0.84 N ATOM 118 CZ ARG A 7 -6.692 9.942 6.560 1.00 1.47 C ATOM 119 NH1 ARG A 7 -6.168 11.117 6.782 1.00 1.42 N ATOM 120 NH2 ARG A 7 -7.800 9.598 7.155 1.00 2.18 N ATOM 0 H ARG A 7 -5.033 7.634 1.319 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.622 5.989 3.369 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.939 7.949 3.284 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.781 6.831 4.624 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.631 7.722 5.265 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.425 8.550 3.735 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -4.170 9.995 5.771 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -5.046 10.222 4.270 1.00 0.27 H new ATOM 0 HE ARG A 7 -6.511 8.192 5.570 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -5.300 11.385 6.317 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -6.626 11.767 7.420 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -8.208 8.679 6.982 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -8.259 10.248 7.793 1.00 2.18 H new ATOM 134 N ASN A 8 -6.169 5.162 1.586 1.00 0.18 N ATOM 135 CA ASN A 8 -7.119 4.052 1.264 1.00 0.17 C ATOM 136 C ASN A 8 -6.426 3.026 0.364 1.00 0.15 C ATOM 137 O ASN A 8 -7.036 2.086 -0.102 1.00 0.15 O ATOM 138 CB ASN A 8 -8.336 4.624 0.534 1.00 0.20 C ATOM 139 CG ASN A 8 -8.878 5.826 1.310 1.00 0.21 C ATOM 140 OD1 ASN A 8 -8.721 5.910 2.511 1.00 0.48 O ATOM 141 ND2 ASN A 8 -9.515 6.768 0.667 1.00 0.53 N ATOM 0 H ASN A 8 -6.110 5.895 0.879 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.437 3.568 2.187 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.059 4.925 -0.476 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.108 3.861 0.439 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -9.880 7.574 1.174 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -9.647 6.697 -0.342 1.00 0.53 H new ATOM 148 N ARG A 9 -5.156 3.200 0.114 1.00 0.16 N ATOM 149 CA ARG A 9 -4.427 2.250 -0.748 1.00 0.17 C ATOM 150 C ARG A 9 -4.719 0.806 -0.283 1.00 0.16 C ATOM 151 O ARG A 9 -4.940 0.592 0.891 1.00 0.20 O ATOM 152 CB ARG A 9 -2.933 2.583 -0.621 1.00 0.22 C ATOM 153 CG ARG A 9 -2.326 1.956 0.656 1.00 0.31 C ATOM 154 CD ARG A 9 -1.112 2.773 1.121 1.00 0.88 C ATOM 155 NE ARG A 9 -0.672 2.292 2.460 1.00 1.07 N ATOM 156 CZ ARG A 9 0.498 2.634 2.923 1.00 1.73 C ATOM 157 NH1 ARG A 9 1.291 3.381 2.204 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.877 2.228 4.102 1.00 2.08 N ATOM 0 H ARG A 9 -4.595 3.970 0.478 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.739 2.330 -1.789 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.400 2.216 -1.498 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.800 3.665 -0.597 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -3.076 1.924 1.446 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.027 0.927 0.458 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.298 2.676 0.403 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.369 3.831 1.170 1.00 0.88 H new ATOM 0 HE ARG A 9 -1.286 1.695 3.015 1.00 1.07 H new ATOM 0 HH11 ARG A 9 0.995 3.697 1.280 1.00 2.25 H new ATOM 0 HH12 ARG A 9 2.206 3.649 2.566 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.258 1.642 4.663 1.00 2.08 H new ATOM 0 HH22 ARG A 9 1.792 2.496 4.464 1.00 2.08 H new ATOM 172 N PRO A 10 -4.704 -0.151 -1.195 1.00 0.16 N ATOM 173 CA PRO A 10 -4.962 -1.556 -0.827 1.00 0.17 C ATOM 174 C PRO A 10 -4.051 -1.951 0.351 1.00 0.17 C ATOM 175 O PRO A 10 -2.854 -2.014 0.165 1.00 0.20 O ATOM 176 CB PRO A 10 -4.611 -2.365 -2.103 1.00 0.21 C ATOM 177 CG PRO A 10 -4.288 -1.343 -3.233 1.00 0.24 C ATOM 178 CD PRO A 10 -4.426 0.072 -2.631 1.00 0.23 C ATOM 0 HA PRO A 10 -5.989 -1.737 -0.509 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -3.757 -3.017 -1.920 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -5.444 -3.005 -2.392 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -3.280 -1.500 -3.616 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -4.971 -1.471 -4.073 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -3.514 0.652 -2.771 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -5.233 0.627 -3.108 1.00 0.23 H new ATOM 186 N PRO A 11 -4.619 -2.200 1.526 1.00 0.16 N ATOM 187 CA PRO A 11 -3.818 -2.600 2.707 1.00 0.21 C ATOM 188 C PRO A 11 -2.978 -3.852 2.432 1.00 0.22 C ATOM 189 O PRO A 11 -2.809 -4.696 3.289 1.00 0.26 O ATOM 190 CB PRO A 11 -4.863 -2.867 3.808 1.00 0.25 C ATOM 191 CG PRO A 11 -6.210 -2.290 3.317 1.00 0.20 C ATOM 192 CD PRO A 11 -6.077 -2.083 1.800 1.00 0.15 C ATOM 0 HA PRO A 11 -3.100 -1.829 2.987 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -4.951 -3.936 4.002 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -4.563 -2.397 4.744 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -7.029 -2.973 3.544 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -6.433 -1.348 3.818 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.645 -2.832 1.247 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -6.459 -1.107 1.499 1.00 0.15 H new ATOM 200 N LEU A 12 -2.409 -3.952 1.271 1.00 0.21 N ATOM 201 CA LEU A 12 -1.535 -5.107 0.970 1.00 0.25 C ATOM 202 C LEU A 12 -0.222 -4.806 1.645 1.00 0.25 C ATOM 203 O LEU A 12 0.713 -5.578 1.688 1.00 0.35 O ATOM 204 CB LEU A 12 -1.395 -5.283 -0.558 1.00 0.27 C ATOM 205 CG LEU A 12 -0.471 -6.470 -0.940 1.00 0.36 C ATOM 206 CD1 LEU A 12 1.030 -6.078 -0.860 1.00 0.45 C ATOM 207 CD2 LEU A 12 -0.760 -7.685 -0.040 1.00 0.55 C ATOM 0 H LEU A 12 -2.513 -3.278 0.513 1.00 0.21 H new ATOM 0 HA LEU A 12 -1.939 -6.050 1.338 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -2.382 -5.441 -0.994 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -0.998 -4.365 -0.991 1.00 0.27 H new ATOM 0 HG LEU A 12 -0.686 -6.737 -1.975 1.00 0.36 H new ATOM 0 HD11 LEU A 12 1.645 -6.935 -1.134 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.228 -5.255 -1.546 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.272 -5.769 0.157 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -0.104 -8.509 -0.320 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -0.582 -7.417 1.001 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -1.799 -7.990 -0.163 1.00 0.55 H new ATOM 219 N GLU A 13 -0.234 -3.683 2.250 1.00 0.25 N ATOM 220 CA GLU A 13 0.885 -3.197 3.052 1.00 0.28 C ATOM 221 C GLU A 13 0.522 -3.620 4.468 1.00 0.26 C ATOM 222 O GLU A 13 1.353 -3.814 5.330 1.00 0.25 O ATOM 223 CB GLU A 13 0.931 -1.676 2.926 1.00 0.33 C ATOM 224 CG GLU A 13 1.791 -1.281 1.719 1.00 0.52 C ATOM 225 CD GLU A 13 1.530 0.182 1.357 1.00 0.68 C ATOM 226 OE1 GLU A 13 0.376 0.528 1.171 1.00 1.29 O ATOM 227 OE2 GLU A 13 2.490 0.931 1.271 1.00 1.33 O ATOM 0 H GLU A 13 -1.026 -3.041 2.219 1.00 0.25 H new ATOM 0 HA GLU A 13 1.860 -3.582 2.753 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.078 -1.281 2.810 1.00 0.33 H new ATOM 0 HB3 GLU A 13 1.342 -1.239 3.836 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.846 -1.426 1.949 1.00 0.52 H new ATOM 0 HG3 GLU A 13 1.559 -1.923 0.869 1.00 0.52 H new ATOM 234 N GLU A 14 -0.760 -3.824 4.650 1.00 0.31 N ATOM 235 CA GLU A 14 -1.323 -4.300 5.918 1.00 0.36 C ATOM 236 C GLU A 14 -0.541 -3.784 7.138 1.00 0.31 C ATOM 237 O GLU A 14 -0.573 -4.374 8.197 1.00 0.30 O ATOM 238 CB GLU A 14 -1.373 -5.839 5.815 1.00 0.47 C ATOM 239 CG GLU A 14 -0.195 -6.511 6.548 1.00 1.42 C ATOM 240 CD GLU A 14 0.034 -7.916 5.978 1.00 2.33 C ATOM 241 OE1 GLU A 14 0.401 -8.012 4.820 1.00 2.94 O ATOM 242 OE2 GLU A 14 -0.163 -8.870 6.713 1.00 2.99 O ATOM 0 H GLU A 14 -1.459 -3.667 3.924 1.00 0.31 H new ATOM 0 HA GLU A 14 -2.327 -3.906 6.079 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -2.312 -6.199 6.234 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -1.360 -6.132 4.765 1.00 0.47 H new ATOM 0 HG2 GLU A 14 0.707 -5.910 6.434 1.00 1.42 H new ATOM 0 HG3 GLU A 14 -0.405 -6.571 7.616 1.00 1.42 H new ATOM 249 N ASP A 15 0.116 -2.662 7.021 1.00 0.36 N ATOM 250 CA ASP A 15 0.835 -2.117 8.208 1.00 0.46 C ATOM 251 C ASP A 15 1.231 -0.688 7.980 1.00 0.57 C ATOM 252 O ASP A 15 2.298 -0.252 8.369 1.00 0.88 O ATOM 253 CB ASP A 15 2.080 -2.925 8.515 1.00 0.54 C ATOM 254 CG ASP A 15 2.305 -3.026 10.032 1.00 0.81 C ATOM 255 OD1 ASP A 15 2.878 -2.103 10.588 1.00 1.16 O ATOM 256 OD2 ASP A 15 1.898 -4.022 10.607 1.00 1.65 O ATOM 0 H ASP A 15 0.186 -2.106 6.169 1.00 0.36 H new ATOM 0 HA ASP A 15 0.151 -2.178 9.054 1.00 0.46 H new ATOM 0 HB2 ASP A 15 1.985 -3.924 8.090 1.00 0.54 H new ATOM 0 HB3 ASP A 15 2.946 -2.460 8.045 1.00 0.54 H new ATOM 261 N ASP A 16 0.413 0.043 7.350 1.00 0.46 N ATOM 262 CA ASP A 16 0.784 1.433 7.093 1.00 0.60 C ATOM 263 C ASP A 16 2.102 1.434 6.358 1.00 0.77 C ATOM 264 O ASP A 16 3.000 2.179 6.679 1.00 0.82 O ATOM 265 CB ASP A 16 0.886 2.223 8.401 1.00 0.62 C ATOM 266 CG ASP A 16 0.837 3.722 8.099 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.245 4.217 7.829 1.00 1.29 O ATOM 268 OD2 ASP A 16 1.882 4.350 8.145 1.00 1.51 O ATOM 0 H ASP A 16 -0.498 -0.250 6.997 1.00 0.46 H new ATOM 0 HA ASP A 16 0.018 1.918 6.487 1.00 0.60 H new ATOM 0 HB2 ASP A 16 0.069 1.949 9.068 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.814 1.975 8.916 1.00 0.62 H new ATOM 273 N GLU A 17 2.167 0.567 5.379 1.00 0.96 N ATOM 274 CA GLU A 17 3.360 0.374 4.510 1.00 1.28 C ATOM 275 C GLU A 17 4.030 -0.956 4.850 1.00 1.40 C ATOM 276 O GLU A 17 5.134 -1.192 4.407 1.00 1.56 O ATOM 277 CB GLU A 17 4.392 1.526 4.622 1.00 1.58 C ATOM 278 CG GLU A 17 5.315 1.339 5.854 1.00 2.01 C ATOM 279 CD GLU A 17 5.739 2.704 6.412 1.00 2.65 C ATOM 280 OE1 GLU A 17 4.894 3.580 6.489 1.00 3.00 O ATOM 281 OE2 GLU A 17 6.901 2.846 6.754 1.00 3.37 O ATOM 0 H GLU A 17 1.391 -0.049 5.138 1.00 0.96 H new ATOM 0 HA GLU A 17 3.005 0.372 3.479 1.00 1.28 H new ATOM 0 HB2 GLU A 17 4.996 1.565 3.715 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.869 2.479 4.698 1.00 1.58 H new ATOM 0 HG2 GLU A 17 4.795 0.769 6.624 1.00 2.01 H new ATOM 0 HG3 GLU A 17 6.197 0.763 5.573 1.00 2.01 H new ATOM 288 N GLU A 18 3.418 -1.834 5.650 1.00 1.72 N ATOM 289 CA GLU A 18 4.139 -3.106 5.966 1.00 2.04 C ATOM 290 C GLU A 18 5.208 -2.750 6.995 1.00 2.18 C ATOM 291 O GLU A 18 6.119 -3.508 7.262 1.00 2.34 O ATOM 292 CB GLU A 18 4.783 -3.705 4.688 1.00 2.61 C ATOM 293 CG GLU A 18 4.722 -5.238 4.729 1.00 3.01 C ATOM 294 CD GLU A 18 5.502 -5.749 5.941 1.00 3.74 C ATOM 295 OE1 GLU A 18 6.721 -5.760 5.874 1.00 4.30 O ATOM 296 OE2 GLU A 18 4.869 -6.118 6.916 1.00 4.16 O ATOM 0 H GLU A 18 2.496 -1.720 6.071 1.00 1.72 H new ATOM 0 HA GLU A 18 3.454 -3.859 6.356 1.00 2.04 H new ATOM 0 HB2 GLU A 18 4.263 -3.337 3.804 1.00 2.61 H new ATOM 0 HB3 GLU A 18 5.820 -3.378 4.607 1.00 2.61 H new ATOM 0 HG2 GLU A 18 3.685 -5.570 4.785 1.00 3.01 H new ATOM 0 HG3 GLU A 18 5.141 -5.654 3.812 1.00 3.01 H new ATOM 303 N GLY A 19 5.086 -1.578 7.577 1.00 2.51 N ATOM 304 CA GLY A 19 6.081 -1.141 8.599 1.00 3.05 C ATOM 305 C GLY A 19 7.499 -1.385 8.078 1.00 3.68 C ATOM 306 O GLY A 19 8.031 -2.472 8.183 1.00 4.25 O ATOM 0 H GLY A 19 4.340 -0.909 7.386 1.00 2.51 H new ATOM 0 HA2 GLY A 19 5.944 -0.084 8.825 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.926 -1.689 9.529 1.00 3.05 H new