USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=1 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 Single : A 1 LYS N :NH3+ -136:sc= -3.81! (180deg=-6.62!) 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 ASN : amide:sc= -3.45! C(o=-3.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.717 -1.261 5.220 1.00 0.67 N ATOM 2 CA LYS A 1 -12.268 -1.658 3.856 1.00 0.47 C ATOM 3 C LYS A 1 -10.844 -2.215 3.930 1.00 0.39 C ATOM 4 O LYS A 1 -10.308 -2.432 4.998 1.00 0.49 O ATOM 5 CB LYS A 1 -12.293 -0.435 2.934 1.00 0.51 C ATOM 6 CG LYS A 1 -13.732 -0.157 2.489 1.00 0.67 C ATOM 7 CD LYS A 1 -14.633 -0.023 3.718 1.00 1.46 C ATOM 8 CE LYS A 1 -15.948 0.648 3.318 1.00 1.94 C ATOM 9 NZ LYS A 1 -16.790 0.852 4.530 1.00 2.80 N ATOM 0 H1 LYS A 1 -13.692 -1.588 5.373 1.00 0.67 H new ATOM 0 H2 LYS A 1 -12.091 -1.692 5.930 1.00 0.67 H new ATOM 0 H3 LYS A 1 -12.681 -0.225 5.310 1.00 0.67 H new ATOM 0 HA LYS A 1 -12.936 -2.423 3.461 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -11.888 0.433 3.454 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -11.660 -0.610 2.064 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -13.770 0.757 1.897 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -14.088 -0.965 1.851 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -14.830 -1.006 4.146 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -14.132 0.565 4.487 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -15.748 1.605 2.835 1.00 1.94 H new ATOM 0 HE3 LYS A 1 -16.478 0.030 2.593 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -17.684 1.308 4.259 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -16.991 -0.068 4.972 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -16.284 1.458 5.207 1.00 2.80 H new ATOM 25 N VAL A 2 -10.228 -2.444 2.803 1.00 0.27 N ATOM 26 CA VAL A 2 -8.842 -2.983 2.808 1.00 0.27 C ATOM 27 C VAL A 2 -8.195 -2.721 1.451 1.00 0.25 C ATOM 28 O VAL A 2 -7.309 -3.431 1.018 1.00 0.33 O ATOM 29 CB VAL A 2 -8.877 -4.488 3.091 1.00 0.39 C ATOM 30 CG1 VAL A 2 -9.743 -5.183 2.037 1.00 1.27 C ATOM 31 CG2 VAL A 2 -7.451 -5.063 3.048 1.00 1.44 C ATOM 0 H VAL A 2 -10.627 -2.280 1.878 1.00 0.27 H new ATOM 0 HA VAL A 2 -8.259 -2.490 3.586 1.00 0.27 H new ATOM 0 HB VAL A 2 -9.299 -4.658 4.081 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -9.769 -6.254 2.236 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -10.756 -4.782 2.076 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -9.321 -5.009 1.047 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -7.484 -6.134 3.250 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -7.020 -4.893 2.061 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -6.837 -4.570 3.802 1.00 1.44 H new ATOM 41 N GLY A 3 -8.625 -1.690 0.784 1.00 0.21 N ATOM 42 CA GLY A 3 -8.041 -1.347 -0.540 1.00 0.27 C ATOM 43 C GLY A 3 -7.869 0.163 -0.597 1.00 0.28 C ATOM 44 O GLY A 3 -7.934 0.772 -1.647 1.00 0.37 O ATOM 0 H GLY A 3 -9.364 -1.063 1.103 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -7.081 -1.846 -0.675 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -8.693 -1.688 -1.344 1.00 0.27 H new ATOM 48 N PHE A 4 -7.663 0.775 0.540 1.00 0.22 N ATOM 49 CA PHE A 4 -7.500 2.254 0.574 1.00 0.30 C ATOM 50 C PHE A 4 -6.391 2.617 1.562 1.00 0.28 C ATOM 51 O PHE A 4 -6.171 3.771 1.873 1.00 0.35 O ATOM 52 CB PHE A 4 -8.818 2.887 1.025 1.00 0.34 C ATOM 53 CG PHE A 4 -9.040 2.610 2.495 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.314 1.306 2.927 1.00 1.38 C ATOM 55 CD2 PHE A 4 -8.970 3.655 3.425 1.00 0.97 C ATOM 56 CE1 PHE A 4 -9.518 1.048 4.288 1.00 1.50 C ATOM 57 CE2 PHE A 4 -9.174 3.396 4.785 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.448 2.094 5.217 1.00 0.57 C ATOM 0 H PHE A 4 -7.601 0.311 1.446 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.235 2.624 -0.417 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.796 3.962 0.847 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.645 2.484 0.440 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.368 0.500 2.210 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -8.759 4.661 3.093 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -9.729 0.043 4.621 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -9.120 4.202 5.502 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.606 1.895 6.267 1.00 0.57 H new ATOM 68 N PHE A 5 -5.693 1.635 2.054 1.00 0.25 N ATOM 69 CA PHE A 5 -4.592 1.891 3.018 1.00 0.29 C ATOM 70 C PHE A 5 -3.420 1.017 2.621 1.00 0.32 C ATOM 71 O PHE A 5 -2.276 1.416 2.647 1.00 0.49 O ATOM 72 CB PHE A 5 -5.065 1.526 4.426 1.00 0.30 C ATOM 73 CG PHE A 5 -4.571 0.154 4.813 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.295 0.001 5.361 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.394 -0.960 4.629 1.00 0.86 C ATOM 76 CE1 PHE A 5 -2.839 -1.271 5.728 1.00 0.75 C ATOM 77 CE2 PHE A 5 -4.942 -2.232 4.996 1.00 0.95 C ATOM 78 CZ PHE A 5 -3.664 -2.388 5.546 1.00 0.60 C ATOM 0 H PHE A 5 -5.841 0.652 1.825 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.298 2.941 3.008 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.701 2.264 5.141 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.154 1.552 4.468 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.661 0.864 5.502 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.379 -0.839 4.203 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -1.852 -1.391 6.151 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -5.578 -3.093 4.855 1.00 0.95 H new ATOM 0 HZ PHE A 5 -3.314 -3.370 5.830 1.00 0.60 H new ATOM 88 N LYS A 6 -3.726 -0.177 2.238 1.00 0.26 N ATOM 89 CA LYS A 6 -2.694 -1.129 1.807 1.00 0.28 C ATOM 90 C LYS A 6 -2.312 -0.772 0.369 1.00 0.26 C ATOM 91 O LYS A 6 -1.757 -1.560 -0.367 1.00 0.31 O ATOM 92 CB LYS A 6 -3.325 -2.520 1.902 1.00 0.32 C ATOM 93 CG LYS A 6 -2.624 -3.554 1.011 1.00 0.41 C ATOM 94 CD LYS A 6 -1.118 -3.598 1.284 1.00 0.42 C ATOM 95 CE LYS A 6 -0.417 -4.176 0.060 1.00 1.18 C ATOM 96 NZ LYS A 6 1.051 -4.235 0.304 1.00 1.84 N ATOM 0 H LYS A 6 -4.678 -0.541 2.206 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.791 -1.100 2.417 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.293 -2.858 2.938 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -4.376 -2.457 1.620 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -3.056 -4.539 1.186 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -2.798 -3.311 -0.037 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.743 -2.597 1.497 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.911 -4.209 2.162 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -0.800 -5.174 -0.153 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -0.626 -3.561 -0.815 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 1.526 -4.630 -0.533 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.411 -3.277 0.487 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.242 -4.840 1.128 1.00 1.84 H new ATOM 110 N ARG A 7 -2.643 0.431 -0.038 1.00 0.23 N ATOM 111 CA ARG A 7 -2.355 0.866 -1.432 1.00 0.22 C ATOM 112 C ARG A 7 -1.629 2.203 -1.449 1.00 0.17 C ATOM 113 O ARG A 7 -0.547 2.334 -1.973 1.00 0.15 O ATOM 114 CB ARG A 7 -3.680 1.054 -2.166 1.00 0.25 C ATOM 115 CG ARG A 7 -4.652 -0.065 -1.796 1.00 0.75 C ATOM 116 CD ARG A 7 -4.323 -1.279 -2.641 1.00 0.27 C ATOM 117 NE ARG A 7 -4.611 -0.938 -4.058 1.00 0.84 N ATOM 118 CZ ARG A 7 -4.205 -1.720 -5.020 1.00 1.47 C ATOM 119 NH1 ARG A 7 -3.558 -2.818 -4.739 1.00 1.42 N ATOM 120 NH2 ARG A 7 -4.445 -1.405 -6.264 1.00 2.18 N ATOM 0 H ARG A 7 -3.103 1.131 0.544 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.731 0.108 -1.906 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -4.112 2.021 -1.909 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.510 1.057 -3.243 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.568 -0.306 -0.736 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.680 0.252 -1.971 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -3.276 -1.556 -2.520 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.918 -2.136 -2.326 1.00 0.27 H new ATOM 0 HE ARG A 7 -5.129 -0.088 -4.280 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -3.370 -3.065 -3.767 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -3.241 -3.430 -5.491 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.950 -0.547 -6.484 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -4.127 -2.017 -7.016 1.00 2.18 H new ATOM 134 N ASN A 8 -2.268 3.205 -0.942 1.00 0.18 N ATOM 135 CA ASN A 8 -1.697 4.574 -0.974 1.00 0.17 C ATOM 136 C ASN A 8 -0.605 4.792 0.082 1.00 0.15 C ATOM 137 O ASN A 8 0.336 5.529 -0.137 1.00 0.15 O ATOM 138 CB ASN A 8 -2.837 5.551 -0.718 1.00 0.20 C ATOM 139 CG ASN A 8 -3.795 4.951 0.312 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.408 4.674 1.427 1.00 0.48 O ATOM 141 ND2 ASN A 8 -5.036 4.737 -0.019 1.00 0.53 N ATOM 0 H ASN A 8 -3.183 3.136 -0.496 1.00 0.18 H new ATOM 0 HA ASN A 8 -1.230 4.728 -1.947 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.443 6.500 -0.355 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.368 5.760 -1.647 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.683 4.336 0.660 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.361 4.970 -0.957 1.00 0.53 H new ATOM 148 N ARG A 9 -0.736 4.204 1.228 1.00 0.16 N ATOM 149 CA ARG A 9 0.272 4.425 2.301 1.00 0.17 C ATOM 150 C ARG A 9 1.592 3.662 2.023 1.00 0.16 C ATOM 151 O ARG A 9 2.647 4.265 2.014 1.00 0.20 O ATOM 152 CB ARG A 9 -0.337 3.970 3.634 1.00 0.22 C ATOM 153 CG ARG A 9 -1.453 4.923 4.083 1.00 0.31 C ATOM 154 CD ARG A 9 -0.950 6.366 4.154 1.00 0.88 C ATOM 155 NE ARG A 9 0.488 6.378 4.537 1.00 1.07 N ATOM 156 CZ ARG A 9 1.186 7.470 4.397 1.00 1.73 C ATOM 157 NH1 ARG A 9 0.626 8.546 3.916 1.00 2.25 N ATOM 158 NH2 ARG A 9 2.444 7.487 4.735 1.00 2.08 N ATOM 0 H ARG A 9 -1.500 3.575 1.475 1.00 0.16 H new ATOM 0 HA ARG A 9 0.523 5.485 2.337 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -0.736 2.961 3.530 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.440 3.929 4.397 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.290 4.860 3.388 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.826 4.616 5.060 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.083 6.856 3.189 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.535 6.930 4.881 1.00 0.88 H new ATOM 0 HE ARG A 9 0.926 5.535 4.908 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -0.358 8.533 3.649 1.00 2.25 H new ATOM 0 HH12 ARG A 9 1.173 9.400 3.807 1.00 2.25 H new ATOM 0 HH21 ARG A 9 2.883 6.646 5.109 1.00 2.08 H new ATOM 0 HH22 ARG A 9 2.990 8.342 4.625 1.00 2.08 H new ATOM 172 N PRO A 10 1.505 2.373 1.801 1.00 0.16 N ATOM 173 CA PRO A 10 2.680 1.524 1.519 1.00 0.17 C ATOM 174 C PRO A 10 3.669 2.211 0.557 1.00 0.17 C ATOM 175 O PRO A 10 4.823 2.368 0.903 1.00 0.20 O ATOM 176 CB PRO A 10 2.086 0.229 0.932 1.00 0.21 C ATOM 177 CG PRO A 10 0.540 0.356 1.027 1.00 0.24 C ATOM 178 CD PRO A 10 0.241 1.649 1.806 1.00 0.23 C ATOM 0 HA PRO A 10 3.272 1.326 2.413 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.399 0.096 -0.103 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.436 -0.642 1.486 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.094 0.393 0.033 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.113 -0.508 1.536 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.550 2.227 1.329 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.090 1.434 2.822 1.00 0.23 H new ATOM 186 N PRO A 11 3.217 2.623 -0.610 1.00 0.16 N ATOM 187 CA PRO A 11 4.104 3.304 -1.565 1.00 0.21 C ATOM 188 C PRO A 11 4.757 4.481 -0.866 1.00 0.22 C ATOM 189 O PRO A 11 5.931 4.482 -0.556 1.00 0.26 O ATOM 190 CB PRO A 11 3.177 3.798 -2.683 1.00 0.25 C ATOM 191 CG PRO A 11 1.743 3.328 -2.344 1.00 0.20 C ATOM 192 CD PRO A 11 1.824 2.467 -1.072 1.00 0.15 C ATOM 0 HA PRO A 11 4.893 2.659 -1.952 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.216 4.885 -2.760 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.493 3.399 -3.647 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.087 4.184 -2.186 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.323 2.753 -3.169 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.115 2.806 -0.317 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.590 1.424 -1.283 1.00 0.15 H new ATOM 200 N LEU A 12 3.969 5.473 -0.608 1.00 0.21 N ATOM 201 CA LEU A 12 4.458 6.682 0.090 1.00 0.25 C ATOM 202 C LEU A 12 5.401 6.258 1.226 1.00 0.25 C ATOM 203 O LEU A 12 6.587 6.087 1.020 1.00 0.35 O ATOM 204 CB LEU A 12 3.229 7.415 0.632 1.00 0.27 C ATOM 205 CG LEU A 12 3.552 8.896 0.885 1.00 0.36 C ATOM 206 CD1 LEU A 12 2.253 9.704 0.900 1.00 0.45 C ATOM 207 CD2 LEU A 12 4.257 9.054 2.235 1.00 0.55 C ATOM 0 H LEU A 12 2.980 5.498 -0.858 1.00 0.21 H new ATOM 0 HA LEU A 12 5.015 7.340 -0.576 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.407 7.333 -0.079 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.898 6.946 1.558 1.00 0.27 H new ATOM 0 HG LEU A 12 4.206 9.259 0.092 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.480 10.755 1.079 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.749 9.601 -0.061 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.603 9.333 1.692 1.00 0.45 H new ATOM 0 HD21 LEU A 12 4.482 10.107 2.407 1.00 0.55 H new ATOM 0 HD22 LEU A 12 3.607 8.688 3.030 1.00 0.55 H new ATOM 0 HD23 LEU A 12 5.184 8.480 2.231 1.00 0.55 H new ATOM 219 N GLU A 13 4.892 6.073 2.414 1.00 0.25 N ATOM 220 CA GLU A 13 5.759 5.645 3.541 1.00 0.28 C ATOM 221 C GLU A 13 5.588 4.144 3.758 1.00 0.26 C ATOM 222 O GLU A 13 4.625 3.550 3.316 1.00 0.25 O ATOM 223 CB GLU A 13 5.355 6.407 4.807 1.00 0.33 C ATOM 224 CG GLU A 13 4.466 5.540 5.705 1.00 0.52 C ATOM 225 CD GLU A 13 3.886 6.400 6.830 1.00 0.68 C ATOM 226 OE1 GLU A 13 4.666 6.993 7.557 1.00 1.29 O ATOM 227 OE2 GLU A 13 2.672 6.450 6.945 1.00 1.33 O ATOM 0 H GLU A 13 3.908 6.201 2.650 1.00 0.25 H new ATOM 0 HA GLU A 13 6.803 5.860 3.313 1.00 0.28 H new ATOM 0 HB2 GLU A 13 6.247 6.710 5.355 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.824 7.319 4.534 1.00 0.33 H new ATOM 0 HG2 GLU A 13 3.661 5.097 5.119 1.00 0.52 H new ATOM 0 HG3 GLU A 13 5.046 4.717 6.123 1.00 0.52 H new ATOM 234 N GLU A 14 6.501 3.526 4.448 1.00 0.31 N ATOM 235 CA GLU A 14 6.362 2.070 4.699 1.00 0.36 C ATOM 236 C GLU A 14 5.351 1.874 5.830 1.00 0.31 C ATOM 237 O GLU A 14 5.709 1.598 6.958 1.00 0.30 O ATOM 238 CB GLU A 14 7.725 1.489 5.105 1.00 0.47 C ATOM 239 CG GLU A 14 8.618 2.602 5.662 1.00 1.42 C ATOM 240 CD GLU A 14 9.207 3.415 4.508 1.00 2.33 C ATOM 241 OE1 GLU A 14 8.787 3.200 3.383 1.00 2.94 O ATOM 242 OE2 GLU A 14 10.069 4.238 4.768 1.00 2.99 O ATOM 0 H GLU A 14 7.332 3.963 4.846 1.00 0.31 H new ATOM 0 HA GLU A 14 6.017 1.559 3.800 1.00 0.36 H new ATOM 0 HB2 GLU A 14 7.590 0.709 5.855 1.00 0.47 H new ATOM 0 HB3 GLU A 14 8.203 1.023 4.243 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.039 3.251 6.319 1.00 1.42 H new ATOM 0 HG3 GLU A 14 9.419 2.172 6.263 1.00 1.42 H new ATOM 249 N ASP A 15 4.086 2.028 5.537 1.00 0.36 N ATOM 250 CA ASP A 15 3.049 1.866 6.589 1.00 0.46 C ATOM 251 C ASP A 15 2.528 0.427 6.588 1.00 0.57 C ATOM 252 O ASP A 15 2.892 -0.380 7.421 1.00 0.88 O ATOM 253 CB ASP A 15 1.893 2.832 6.293 1.00 0.54 C ATOM 254 CG ASP A 15 1.423 3.501 7.588 1.00 0.81 C ATOM 255 OD1 ASP A 15 2.270 3.979 8.325 1.00 1.16 O ATOM 256 OD2 ASP A 15 0.226 3.521 7.819 1.00 1.65 O ATOM 0 H ASP A 15 3.729 2.260 4.610 1.00 0.36 H new ATOM 0 HA ASP A 15 3.478 2.085 7.567 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.216 3.590 5.579 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.066 2.292 5.832 1.00 0.54 H new ATOM 261 N ASP A 16 1.670 0.110 5.662 1.00 0.46 N ATOM 262 CA ASP A 16 1.104 -1.260 5.593 1.00 0.60 C ATOM 263 C ASP A 16 2.223 -2.295 5.592 1.00 0.77 C ATOM 264 O ASP A 16 3.376 -1.992 5.355 1.00 0.82 O ATOM 265 CB ASP A 16 0.281 -1.406 4.320 1.00 0.62 C ATOM 266 CG ASP A 16 -0.058 -2.879 4.090 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.808 -3.601 3.624 1.00 1.29 O ATOM 268 OD2 ASP A 16 -1.179 -3.261 4.385 1.00 1.51 O ATOM 0 H ASP A 16 1.334 0.750 4.943 1.00 0.46 H new ATOM 0 HA ASP A 16 0.470 -1.424 6.464 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.635 -0.820 4.399 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.838 -1.014 3.469 1.00 0.62 H new ATOM 273 N GLU A 17 1.878 -3.521 5.851 1.00 0.96 N ATOM 274 CA GLU A 17 2.894 -4.603 5.867 1.00 1.28 C ATOM 275 C GLU A 17 3.555 -4.699 4.489 1.00 1.40 C ATOM 276 O GLU A 17 3.040 -5.326 3.585 1.00 1.56 O ATOM 277 CB GLU A 17 2.200 -5.926 6.199 1.00 1.58 C ATOM 278 CG GLU A 17 2.060 -6.068 7.717 1.00 2.01 C ATOM 279 CD GLU A 17 1.321 -7.368 8.042 1.00 2.65 C ATOM 280 OE1 GLU A 17 1.833 -8.419 7.696 1.00 3.00 O ATOM 281 OE2 GLU A 17 0.258 -7.289 8.634 1.00 3.37 O ATOM 0 H GLU A 17 0.925 -3.823 6.054 1.00 0.96 H new ATOM 0 HA GLU A 17 3.657 -4.389 6.616 1.00 1.28 H new ATOM 0 HB2 GLU A 17 1.217 -5.960 5.729 1.00 1.58 H new ATOM 0 HB3 GLU A 17 2.775 -6.760 5.797 1.00 1.58 H new ATOM 0 HG2 GLU A 17 3.044 -6.070 8.185 1.00 2.01 H new ATOM 0 HG3 GLU A 17 1.515 -5.216 8.124 1.00 2.01 H new ATOM 288 N GLU A 18 4.693 -4.082 4.321 1.00 1.72 N ATOM 289 CA GLU A 18 5.385 -4.136 3.011 1.00 2.04 C ATOM 290 C GLU A 18 5.492 -5.589 2.547 1.00 2.18 C ATOM 291 O GLU A 18 4.870 -5.995 1.584 1.00 2.34 O ATOM 292 CB GLU A 18 6.786 -3.549 3.164 1.00 2.61 C ATOM 293 CG GLU A 18 6.692 -2.029 3.315 1.00 3.01 C ATOM 294 CD GLU A 18 8.096 -1.442 3.467 1.00 3.74 C ATOM 295 OE1 GLU A 18 8.764 -1.796 4.424 1.00 4.16 O ATOM 296 OE2 GLU A 18 8.479 -0.648 2.623 1.00 4.30 O ATOM 0 H GLU A 18 5.172 -3.541 5.041 1.00 1.72 H new ATOM 0 HA GLU A 18 4.821 -3.563 2.275 1.00 2.04 H new ATOM 0 HB2 GLU A 18 7.279 -3.981 4.035 1.00 2.61 H new ATOM 0 HB3 GLU A 18 7.394 -3.801 2.295 1.00 2.61 H new ATOM 0 HG2 GLU A 18 6.198 -1.597 2.445 1.00 3.01 H new ATOM 0 HG3 GLU A 18 6.085 -1.776 4.184 1.00 3.01 H new ATOM 303 N GLY A 19 6.285 -6.373 3.222 1.00 2.51 N ATOM 304 CA GLY A 19 6.450 -7.798 2.828 1.00 3.05 C ATOM 305 C GLY A 19 7.817 -8.267 3.311 1.00 3.68 C ATOM 306 O GLY A 19 7.937 -9.261 3.999 1.00 4.25 O ATOM 0 H GLY A 19 6.829 -6.085 4.035 1.00 2.51 H new ATOM 0 HA2 GLY A 19 5.661 -8.408 3.267 1.00 3.05 H new ATOM 0 HA3 GLY A 19 6.371 -7.905 1.746 1.00 3.05 H new ATOM 310 N GLU A 20 8.845 -7.541 2.970 1.00 3.78 N ATOM 311 CA GLU A 20 10.212 -7.917 3.420 1.00 4.49 C ATOM 312 C GLU A 20 10.491 -9.379 3.053 1.00 5.04 C ATOM 313 O GLU A 20 11.250 -9.599 2.122 1.00 5.21 O ATOM 314 CB GLU A 20 10.299 -7.715 4.939 1.00 4.64 C ATOM 315 CG GLU A 20 11.420 -8.578 5.535 1.00 5.45 C ATOM 316 CD GLU A 20 12.679 -8.459 4.673 1.00 5.91 C ATOM 317 OE1 GLU A 20 13.020 -7.345 4.309 1.00 6.11 O ATOM 318 OE2 GLU A 20 13.279 -9.482 4.392 1.00 6.35 O ATOM 319 OXT GLU A 20 9.946 -10.253 3.706 1.00 5.55 O ATOM 0 H GLU A 20 8.796 -6.699 2.396 1.00 3.78 H new ATOM 0 HA GLU A 20 10.958 -7.293 2.929 1.00 4.49 H new ATOM 0 HB2 GLU A 20 10.484 -6.664 5.162 1.00 4.64 H new ATOM 0 HB3 GLU A 20 9.347 -7.976 5.401 1.00 4.64 H new ATOM 0 HG2 GLU A 20 11.635 -8.258 6.555 1.00 5.45 H new ATOM 0 HG3 GLU A 20 11.101 -9.619 5.588 1.00 5.45 H new TER 326 GLU A 20