USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 152 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+ -133:sc= -3.92! (180deg=-6.53!) USER MOD Single : A 1 LYS NZ :NH3+ -133:sc= -0.285 (180deg=-1.43!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.51! C(o=-5.6!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.492 -12.264 2.187 1.00 0.00 N ATOM 2 CA LYS A 1 -6.070 -12.250 1.739 1.00 0.00 C ATOM 3 C LYS A 1 -5.721 -10.861 1.200 1.00 0.00 C ATOM 4 O LYS A 1 -6.506 -9.940 1.286 1.00 0.00 O ATOM 5 CB LYS A 1 -5.874 -13.293 0.634 1.00 0.00 C ATOM 6 CG LYS A 1 -5.784 -14.690 1.255 1.00 0.00 C ATOM 7 CD LYS A 1 -7.014 -14.943 2.131 1.00 0.00 C ATOM 8 CE LYS A 1 -7.151 -16.442 2.400 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.296 -17.169 1.107 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.556 -12.705 3.127 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.850 -11.289 2.237 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.064 -12.808 1.510 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.419 -12.487 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.704 -13.250 -0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.966 -13.075 0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.722 -15.444 0.471 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.876 -14.776 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.921 -14.401 3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.910 -14.569 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.276 -16.807 2.938 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.017 -16.631 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.083 -17.846 1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.491 -16.488 0.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.416 -17.681 0.896 1.00 0.00 H new ATOM 25 N VAL A 2 -4.546 -10.711 0.644 1.00 0.00 N ATOM 26 CA VAL A 2 -4.122 -9.387 0.090 1.00 0.00 C ATOM 27 C VAL A 2 -4.702 -8.251 0.939 1.00 0.00 C ATOM 28 O VAL A 2 -5.257 -7.298 0.429 1.00 0.00 O ATOM 29 CB VAL A 2 -4.597 -9.261 -1.366 1.00 0.00 C ATOM 30 CG1 VAL A 2 -6.119 -9.430 -1.443 1.00 0.00 C ATOM 31 CG2 VAL A 2 -4.202 -7.885 -1.925 1.00 0.00 C ATOM 0 H VAL A 2 -3.855 -11.455 0.549 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.034 -9.318 0.116 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.123 -10.043 -1.959 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.443 -9.339 -2.480 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.396 -10.413 -1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.602 -8.659 -0.843 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.541 -7.801 -2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.666 -7.102 -1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.118 -7.775 -1.889 1.00 0.00 H new ATOM 41 N GLY A 3 -4.577 -8.346 2.234 1.00 0.00 N ATOM 42 CA GLY A 3 -5.118 -7.274 3.117 1.00 0.00 C ATOM 43 C GLY A 3 -4.103 -6.135 3.224 1.00 0.00 C ATOM 44 O GLY A 3 -4.457 -4.973 3.218 1.00 0.00 O ATOM 0 H GLY A 3 -4.123 -9.120 2.719 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.059 -6.899 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.332 -7.678 4.107 1.00 0.00 H new ATOM 48 N PHE A 4 -2.842 -6.459 3.324 1.00 0.00 N ATOM 49 CA PHE A 4 -1.803 -5.395 3.432 1.00 0.00 C ATOM 50 C PHE A 4 -2.070 -4.309 2.388 1.00 0.00 C ATOM 51 O PHE A 4 -2.197 -3.145 2.710 1.00 0.00 O ATOM 52 CB PHE A 4 -0.422 -6.006 3.194 1.00 0.00 C ATOM 53 CG PHE A 4 -0.308 -7.308 3.952 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.783 -8.494 3.381 1.00 0.00 C ATOM 55 CD2 PHE A 4 0.274 -7.326 5.225 1.00 0.00 C ATOM 56 CE1 PHE A 4 -0.677 -9.700 4.084 1.00 0.00 C ATOM 57 CE2 PHE A 4 0.381 -8.533 5.928 1.00 0.00 C ATOM 58 CZ PHE A 4 -0.095 -9.719 5.357 1.00 0.00 C ATOM 0 H PHE A 4 -2.486 -7.415 3.336 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.838 -4.954 4.428 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.268 -6.179 2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.354 -5.314 3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.231 -8.479 2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.640 -6.410 5.665 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.044 -10.616 3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.830 -8.548 6.910 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.013 -10.650 5.899 1.00 0.00 H new ATOM 68 N PHE A 5 -2.153 -4.680 1.140 1.00 0.00 N ATOM 69 CA PHE A 5 -2.411 -3.669 0.078 1.00 0.00 C ATOM 70 C PHE A 5 -3.560 -2.755 0.510 1.00 0.00 C ATOM 71 O PHE A 5 -3.478 -1.547 0.411 1.00 0.00 O ATOM 72 CB PHE A 5 -2.790 -4.383 -1.223 1.00 0.00 C ATOM 73 CG PHE A 5 -1.547 -4.951 -1.867 1.00 0.00 C ATOM 74 CD1 PHE A 5 -0.953 -6.107 -1.344 1.00 0.00 C ATOM 75 CD2 PHE A 5 -0.988 -4.323 -2.986 1.00 0.00 C ATOM 76 CE1 PHE A 5 0.199 -6.634 -1.940 1.00 0.00 C ATOM 77 CE2 PHE A 5 0.164 -4.850 -3.584 1.00 0.00 C ATOM 78 CZ PHE A 5 0.757 -6.005 -3.061 1.00 0.00 C ATOM 0 H PHE A 5 -2.053 -5.640 0.810 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.513 -3.072 -0.081 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.503 -5.181 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.279 -3.686 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.384 -6.592 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.445 -3.431 -3.389 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.657 -7.525 -1.536 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.594 -4.365 -4.448 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.645 -6.412 -3.522 1.00 0.00 H new ATOM 88 N LYS A 6 -4.630 -3.326 0.987 1.00 0.00 N ATOM 89 CA LYS A 6 -5.787 -2.498 1.427 1.00 0.00 C ATOM 90 C LYS A 6 -5.386 -1.666 2.645 1.00 0.00 C ATOM 91 O LYS A 6 -5.664 -0.486 2.719 1.00 0.00 O ATOM 92 CB LYS A 6 -6.959 -3.410 1.794 1.00 0.00 C ATOM 93 CG LYS A 6 -8.227 -2.571 1.961 1.00 0.00 C ATOM 94 CD LYS A 6 -9.296 -3.395 2.685 1.00 0.00 C ATOM 95 CE LYS A 6 -9.591 -4.667 1.886 1.00 0.00 C ATOM 96 NZ LYS A 6 -10.885 -5.250 2.342 1.00 0.00 N ATOM 0 H LYS A 6 -4.754 -4.333 1.091 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.086 -1.833 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.107 -4.160 1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.741 -3.946 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.005 -1.667 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.596 -2.254 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.954 -3.654 3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.206 -2.807 2.801 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.638 -4.438 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.786 -5.390 2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.087 -6.114 1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.824 -5.482 3.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.649 -4.561 2.191 1.00 0.00 H new ATOM 110 N ARG A 7 -4.731 -2.266 3.602 1.00 0.00 N ATOM 111 CA ARG A 7 -4.315 -1.500 4.811 1.00 0.00 C ATOM 112 C ARG A 7 -3.659 -0.193 4.370 1.00 0.00 C ATOM 113 O ARG A 7 -3.781 0.828 5.016 1.00 0.00 O ATOM 114 CB ARG A 7 -3.317 -2.325 5.626 1.00 0.00 C ATOM 115 CG ARG A 7 -4.033 -3.528 6.243 1.00 0.00 C ATOM 116 CD ARG A 7 -3.106 -4.215 7.248 1.00 0.00 C ATOM 117 NE ARG A 7 -3.652 -5.557 7.592 1.00 0.00 N ATOM 118 CZ ARG A 7 -2.895 -6.436 8.189 1.00 0.00 C ATOM 119 NH1 ARG A 7 -1.659 -6.139 8.485 1.00 0.00 N ATOM 120 NH2 ARG A 7 -3.373 -7.612 8.491 1.00 0.00 N ATOM 0 H ARG A 7 -4.467 -3.251 3.599 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.188 -1.285 5.428 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.501 -2.662 4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.875 -1.710 6.410 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.948 -3.205 6.739 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.325 -4.231 5.462 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.106 -4.315 6.827 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.013 -3.607 8.148 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.618 -5.789 7.361 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.285 -5.220 8.250 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.067 -6.826 8.952 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.339 -7.844 8.260 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.781 -8.299 8.958 1.00 0.00 H new ATOM 134 N ASN A 8 -2.972 -0.223 3.266 1.00 0.00 N ATOM 135 CA ASN A 8 -2.309 1.001 2.760 1.00 0.00 C ATOM 136 C ASN A 8 -3.366 1.969 2.237 1.00 0.00 C ATOM 137 O ASN A 8 -3.540 3.058 2.744 1.00 0.00 O ATOM 138 CB ASN A 8 -1.361 0.617 1.628 1.00 0.00 C ATOM 139 CG ASN A 8 -0.530 -0.598 2.045 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.638 -1.060 3.260 1.00 0.00 O flip ATOM 141 ND2 ASN A 8 0.227 -1.131 1.257 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.842 -1.053 2.688 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.748 1.480 3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.929 0.390 0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.705 1.454 1.389 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.311 -0.770 0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.778 -1.939 1.546 1.00 0.00 H new ATOM 148 N ARG A 9 -4.077 1.571 1.223 1.00 0.00 N ATOM 149 CA ARG A 9 -5.131 2.450 0.651 1.00 0.00 C ATOM 150 C ARG A 9 -6.077 2.896 1.766 1.00 0.00 C ATOM 151 O ARG A 9 -6.936 3.733 1.572 1.00 0.00 O ATOM 152 CB ARG A 9 -5.910 1.671 -0.406 1.00 0.00 C ATOM 153 CG ARG A 9 -6.710 2.636 -1.291 1.00 0.00 C ATOM 154 CD ARG A 9 -5.845 3.101 -2.465 1.00 0.00 C ATOM 155 NE ARG A 9 -5.426 1.922 -3.271 1.00 0.00 N ATOM 156 CZ ARG A 9 -4.940 2.090 -4.472 1.00 0.00 C ATOM 157 NH1 ARG A 9 -4.824 3.292 -4.964 1.00 0.00 N ATOM 158 NH2 ARG A 9 -4.572 1.056 -5.178 1.00 0.00 N ATOM 0 H ARG A 9 -3.973 0.667 0.762 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.675 3.328 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.223 1.088 -1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.585 0.964 0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.609 2.143 -1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.037 3.495 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.403 3.800 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.968 3.633 -2.096 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.518 0.982 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.112 4.099 -4.411 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.445 3.425 -5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.664 0.116 -4.792 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.193 1.188 -6.116 1.00 0.00 H new ATOM 172 N ALA A 10 -5.931 2.334 2.932 1.00 0.00 N ATOM 173 CA ALA A 10 -6.825 2.711 4.060 1.00 0.00 C ATOM 174 C ALA A 10 -6.615 4.180 4.431 1.00 0.00 C ATOM 175 O ALA A 10 -7.546 4.877 4.786 1.00 0.00 O ATOM 176 CB ALA A 10 -6.516 1.829 5.272 1.00 0.00 C ATOM 0 H ALA A 10 -5.229 1.628 3.153 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.862 2.567 3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.171 2.105 6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.680 0.783 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.477 1.970 5.569 1.00 0.00 H new ATOM 182 N ALA A 11 -5.402 4.660 4.353 1.00 0.00 N ATOM 183 CA ALA A 11 -5.135 6.087 4.703 1.00 0.00 C ATOM 184 C ALA A 11 -4.922 6.882 3.418 1.00 0.00 C ATOM 185 O ALA A 11 -4.693 8.073 3.452 1.00 0.00 O ATOM 186 CB ALA A 11 -3.881 6.171 5.575 1.00 0.00 C ATOM 0 H ALA A 11 -4.584 4.125 4.062 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.982 6.499 5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.685 7.212 5.831 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.033 5.595 6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.030 5.766 5.028 1.00 0.00 H new ATOM 192 N LEU A 12 -4.980 6.202 2.295 1.00 0.00 N ATOM 193 CA LEU A 12 -4.774 6.830 0.943 1.00 0.00 C ATOM 194 C LEU A 12 -3.512 6.228 0.335 1.00 0.00 C ATOM 195 O LEU A 12 -2.871 6.806 -0.512 1.00 0.00 O ATOM 196 CB LEU A 12 -4.698 8.381 1.019 1.00 0.00 C ATOM 197 CG LEU A 12 -3.253 8.946 1.195 1.00 0.00 C ATOM 198 CD1 LEU A 12 -2.314 7.994 1.966 1.00 0.00 C ATOM 199 CD2 LEU A 12 -2.641 9.275 -0.184 1.00 0.00 C ATOM 0 H LEU A 12 -5.169 5.200 2.258 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.632 6.615 0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.131 8.799 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.313 8.723 1.851 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.347 9.852 1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.327 8.448 2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.718 7.812 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.233 7.049 1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.633 9.668 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.600 8.369 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.257 10.020 -0.687 1.00 0.00 H new ATOM 211 N GLU A 13 -3.160 5.052 0.786 1.00 0.00 N ATOM 212 CA GLU A 13 -1.943 4.370 0.279 1.00 0.00 C ATOM 213 C GLU A 13 -0.721 4.991 0.950 1.00 0.00 C ATOM 214 O GLU A 13 0.319 5.159 0.345 1.00 0.00 O ATOM 215 CB GLU A 13 -1.849 4.528 -1.230 1.00 0.00 C ATOM 216 CG GLU A 13 -0.907 3.467 -1.805 1.00 0.00 C ATOM 217 CD GLU A 13 -0.532 3.840 -3.239 1.00 0.00 C ATOM 218 OE1 GLU A 13 -1.197 4.696 -3.801 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.414 3.265 -3.753 1.00 0.00 O ATOM 0 H GLU A 13 -3.676 4.531 1.495 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.990 3.306 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.838 4.430 -1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.484 5.525 -1.478 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.009 3.392 -1.191 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.389 2.489 -1.787 1.00 0.00 H new ATOM 226 N GLU A 14 -0.850 5.337 2.204 1.00 0.00 N ATOM 227 CA GLU A 14 0.290 5.953 2.938 1.00 0.00 C ATOM 228 C GLU A 14 1.594 5.235 2.570 1.00 0.00 C ATOM 229 O GLU A 14 2.579 5.855 2.223 1.00 0.00 O ATOM 230 CB GLU A 14 0.041 5.835 4.446 1.00 0.00 C ATOM 231 CG GLU A 14 0.081 7.223 5.092 1.00 0.00 C ATOM 232 CD GLU A 14 1.460 7.847 4.881 1.00 0.00 C ATOM 233 OE1 GLU A 14 2.226 7.297 4.106 1.00 0.00 O ATOM 234 OE2 GLU A 14 1.730 8.865 5.498 1.00 0.00 O ATOM 0 H GLU A 14 -1.702 5.218 2.753 1.00 0.00 H new ATOM 0 HA GLU A 14 0.375 7.004 2.663 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.927 5.368 4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.796 5.192 4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.688 7.860 4.656 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.135 7.146 6.158 1.00 0.00 H new ATOM 241 N ASP A 15 1.606 3.931 2.645 1.00 0.00 N ATOM 242 CA ASP A 15 2.841 3.173 2.299 1.00 0.00 C ATOM 243 C ASP A 15 4.052 3.841 2.956 1.00 0.00 C ATOM 244 O ASP A 15 5.035 4.145 2.310 1.00 0.00 O ATOM 245 CB ASP A 15 3.017 3.163 0.781 1.00 0.00 C ATOM 246 CG ASP A 15 4.358 2.521 0.420 1.00 0.00 C ATOM 247 OD1 ASP A 15 4.580 1.392 0.829 1.00 0.00 O ATOM 248 OD2 ASP A 15 5.139 3.167 -0.257 1.00 0.00 O ATOM 0 H ASP A 15 0.812 3.358 2.931 1.00 0.00 H new ATOM 0 HA ASP A 15 2.757 2.148 2.661 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.201 2.610 0.315 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.975 4.181 0.394 1.00 0.00 H new ATOM 253 N ASP A 16 3.987 4.074 4.239 1.00 0.00 N ATOM 254 CA ASP A 16 5.125 4.719 4.936 1.00 0.00 C ATOM 255 C ASP A 16 6.296 3.741 5.008 1.00 0.00 C ATOM 256 O ASP A 16 6.998 3.665 5.996 1.00 0.00 O ATOM 257 CB ASP A 16 4.685 5.112 6.349 1.00 0.00 C ATOM 258 CG ASP A 16 3.962 6.459 6.308 1.00 0.00 C ATOM 259 OD1 ASP A 16 4.493 7.376 5.702 1.00 0.00 O ATOM 260 OD2 ASP A 16 2.889 6.552 6.881 1.00 0.00 O ATOM 0 H ASP A 16 3.190 3.843 4.832 1.00 0.00 H new ATOM 0 HA ASP A 16 5.439 5.610 4.392 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.026 4.347 6.761 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.552 5.174 7.006 1.00 0.00 H new ATOM 265 N GLU A 17 6.515 2.994 3.961 1.00 0.00 N ATOM 266 CA GLU A 17 7.644 2.024 3.963 1.00 0.00 C ATOM 267 C GLU A 17 8.905 2.726 4.468 1.00 0.00 C ATOM 268 O GLU A 17 9.687 2.165 5.210 1.00 0.00 O ATOM 269 CB GLU A 17 7.879 1.511 2.541 1.00 0.00 C ATOM 270 CG GLU A 17 8.760 0.261 2.588 1.00 0.00 C ATOM 271 CD GLU A 17 9.169 -0.130 1.165 1.00 0.00 C ATOM 272 OE1 GLU A 17 9.812 0.675 0.512 1.00 0.00 O ATOM 273 OE2 GLU A 17 8.831 -1.227 0.753 1.00 0.00 O ATOM 0 H GLU A 17 5.961 3.014 3.105 1.00 0.00 H new ATOM 0 HA GLU A 17 7.406 1.183 4.614 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.926 1.280 2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.357 2.283 1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.646 0.451 3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.220 -0.559 3.061 1.00 0.00 H new ATOM 280 N GLU A 18 9.103 3.955 4.073 1.00 0.00 N ATOM 281 CA GLU A 18 10.303 4.705 4.529 1.00 0.00 C ATOM 282 C GLU A 18 9.973 5.444 5.826 1.00 0.00 C ATOM 283 O GLU A 18 10.838 5.718 6.633 1.00 0.00 O ATOM 284 CB GLU A 18 10.712 5.715 3.454 1.00 0.00 C ATOM 285 CG GLU A 18 12.041 6.366 3.846 1.00 0.00 C ATOM 286 CD GLU A 18 12.441 7.388 2.781 1.00 0.00 C ATOM 287 OE1 GLU A 18 11.647 8.276 2.513 1.00 0.00 O ATOM 288 OE2 GLU A 18 13.534 7.267 2.253 1.00 0.00 O ATOM 0 H GLU A 18 8.481 4.472 3.451 1.00 0.00 H new ATOM 0 HA GLU A 18 11.125 4.010 4.704 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.809 5.217 2.490 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.940 6.477 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.947 6.854 4.816 1.00 0.00 H new ATOM 0 HG3 GLU A 18 12.816 5.606 3.945 1.00 0.00 H new ATOM 295 N GLY A 19 8.724 5.767 6.034 1.00 0.00 N ATOM 296 CA GLY A 19 8.339 6.489 7.280 1.00 0.00 C ATOM 297 C GLY A 19 8.215 5.489 8.432 1.00 0.00 C ATOM 298 O GLY A 19 7.411 5.656 9.327 1.00 0.00 O ATOM 0 H GLY A 19 7.955 5.562 5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.086 7.246 7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.393 7.010 7.133 1.00 0.00 H new ATOM 302 N GLU A 20 9.007 4.450 8.417 1.00 0.00 N ATOM 303 CA GLU A 20 8.933 3.441 9.512 1.00 0.00 C ATOM 304 C GLU A 20 10.252 2.666 9.579 1.00 0.00 C ATOM 305 O GLU A 20 10.426 1.916 10.525 1.00 0.00 O ATOM 306 CB GLU A 20 7.783 2.469 9.234 1.00 0.00 C ATOM 307 CG GLU A 20 8.098 1.648 7.981 1.00 0.00 C ATOM 308 CD GLU A 20 6.826 0.949 7.495 1.00 0.00 C ATOM 309 OE1 GLU A 20 5.781 1.578 7.524 1.00 0.00 O ATOM 310 OE2 GLU A 20 6.921 -0.202 7.102 1.00 0.00 O ATOM 311 OXT GLU A 20 11.063 2.838 8.685 1.00 0.00 O ATOM 0 H GLU A 20 9.701 4.257 7.695 1.00 0.00 H new ATOM 0 HA GLU A 20 8.759 3.946 10.462 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.638 1.807 10.088 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.853 3.020 9.096 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.491 2.296 7.198 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.870 0.910 8.201 1.00 0.00 H new TER 318 GLU A 20