USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 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+ -140:sc= 0.0437 (180deg=-0.466) USER MOD Single : A 1 LYS NZ :NH3+ 161:sc= -0.0677 (180deg=-0.566) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.104 (180deg=-0.666) USER MOD Single : A 8 ASN :FLIP amide:sc= -2.76 F(o=-5.6!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.176 15.834 1.185 1.00 0.67 N ATOM 2 CA LYS A 1 -0.419 15.205 -0.144 1.00 0.47 C ATOM 3 C LYS A 1 -1.831 14.620 -0.181 1.00 0.39 C ATOM 4 O LYS A 1 -2.568 14.692 0.783 1.00 0.49 O ATOM 5 CB LYS A 1 0.600 14.088 -0.373 1.00 0.51 C ATOM 6 CG LYS A 1 2.012 14.673 -0.330 1.00 0.67 C ATOM 7 CD LYS A 1 3.026 13.588 -0.694 1.00 1.46 C ATOM 8 CE LYS A 1 4.439 14.173 -0.640 1.00 1.94 C ATOM 9 NZ LYS A 1 4.736 14.627 0.748 1.00 2.80 N ATOM 0 H1 LYS A 1 0.352 16.721 1.058 1.00 0.67 H new ATOM 0 H2 LYS A 1 -1.087 16.036 1.645 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.377 15.185 1.781 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.316 15.958 -0.926 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.490 13.318 0.391 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.422 13.610 -1.336 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.092 15.508 -1.026 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.224 15.065 0.665 1.00 0.67 H new ATOM 0 HD2 LYS A 1 2.941 12.749 -0.003 1.00 1.46 H new ATOM 0 HD3 LYS A 1 2.819 13.201 -1.692 1.00 1.46 H new ATOM 0 HE2 LYS A 1 5.166 13.424 -0.952 1.00 1.94 H new ATOM 0 HE3 LYS A 1 4.525 15.009 -1.334 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 5.765 14.720 0.870 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 4.283 15.548 0.917 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 4.368 13.931 1.427 1.00 2.80 H new ATOM 25 N VAL A 2 -2.216 14.041 -1.286 1.00 0.27 N ATOM 26 CA VAL A 2 -3.581 13.455 -1.380 1.00 0.27 C ATOM 27 C VAL A 2 -3.674 12.227 -0.470 1.00 0.25 C ATOM 28 O VAL A 2 -4.108 11.169 -0.878 1.00 0.33 O ATOM 29 CB VAL A 2 -3.865 13.049 -2.827 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.163 14.297 -3.661 1.00 1.27 C ATOM 31 CG2 VAL A 2 -2.641 12.334 -3.403 1.00 1.44 C ATOM 0 H VAL A 2 -1.644 13.949 -2.126 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.317 14.194 -1.063 1.00 0.27 H new ATOM 0 HB VAL A 2 -4.726 12.381 -2.854 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.365 14.006 -4.692 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.034 14.809 -3.251 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.303 14.966 -3.635 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -2.841 12.044 -4.434 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -1.782 13.004 -3.375 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.427 11.444 -2.811 1.00 1.44 H new ATOM 41 N GLY A 3 -3.270 12.369 0.764 1.00 0.21 N ATOM 42 CA GLY A 3 -3.324 11.225 1.724 1.00 0.27 C ATOM 43 C GLY A 3 -4.646 10.492 1.593 1.00 0.28 C ATOM 44 O GLY A 3 -4.731 9.298 1.746 1.00 0.37 O ATOM 0 H GLY A 3 -2.901 13.237 1.153 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.499 10.539 1.530 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.202 11.591 2.744 1.00 0.27 H new ATOM 48 N PHE A 4 -5.652 11.234 1.294 1.00 0.22 N ATOM 49 CA PHE A 4 -7.026 10.720 1.113 1.00 0.30 C ATOM 50 C PHE A 4 -7.072 9.274 0.715 1.00 0.28 C ATOM 51 O PHE A 4 -7.603 8.395 1.365 1.00 0.35 O ATOM 52 CB PHE A 4 -7.598 11.451 -0.106 1.00 0.34 C ATOM 53 CG PHE A 4 -8.178 12.769 0.301 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.482 12.792 0.772 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.434 13.943 0.207 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.065 14.002 1.162 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.007 15.160 0.594 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.325 15.191 1.073 1.00 0.57 C ATOM 0 H PHE A 4 -5.575 12.242 1.158 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.554 10.860 2.056 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.813 11.605 -0.847 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.366 10.839 -0.578 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.048 11.875 0.838 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.420 13.914 -0.163 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -11.080 14.021 1.530 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.435 16.074 0.524 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.770 16.128 1.373 1.00 0.57 H new ATOM 68 N PHE A 5 -6.617 9.126 -0.456 1.00 0.25 N ATOM 69 CA PHE A 5 -6.653 7.917 -1.181 1.00 0.29 C ATOM 70 C PHE A 5 -5.339 7.222 -0.973 1.00 0.32 C ATOM 71 O PHE A 5 -5.227 6.012 -0.984 1.00 0.49 O ATOM 72 CB PHE A 5 -6.843 8.420 -2.605 1.00 0.30 C ATOM 73 CG PHE A 5 -6.369 7.406 -3.596 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.005 7.312 -3.814 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.262 6.585 -4.283 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.506 6.382 -4.732 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.773 5.652 -5.206 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.392 5.550 -5.431 1.00 0.60 C ATOM 0 H PHE A 5 -6.180 9.889 -0.974 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.423 7.198 -0.900 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.896 8.641 -2.780 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.295 9.352 -2.742 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.326 7.957 -3.275 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.324 6.668 -4.105 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.442 6.305 -4.902 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.458 5.012 -5.743 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.012 4.831 -6.142 1.00 0.60 H new ATOM 88 N LYS A 6 -4.346 8.009 -0.750 1.00 0.26 N ATOM 89 CA LYS A 6 -3.011 7.439 -0.495 1.00 0.28 C ATOM 90 C LYS A 6 -3.102 6.727 0.849 1.00 0.26 C ATOM 91 O LYS A 6 -2.237 5.965 1.233 1.00 0.31 O ATOM 92 CB LYS A 6 -1.961 8.576 -0.472 1.00 0.32 C ATOM 93 CG LYS A 6 -0.986 8.440 -1.653 1.00 0.41 C ATOM 94 CD LYS A 6 0.037 7.340 -1.355 1.00 0.42 C ATOM 95 CE LYS A 6 1.056 7.270 -2.493 1.00 1.18 C ATOM 96 NZ LYS A 6 0.344 7.061 -3.785 1.00 1.84 N ATOM 0 H LYS A 6 -4.398 9.028 -0.733 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.703 6.738 -1.271 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.463 9.542 -0.518 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.408 8.548 0.467 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.535 8.202 -2.564 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.475 9.387 -1.826 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.543 7.545 -0.412 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.467 6.380 -1.244 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.638 8.191 -2.531 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.759 6.456 -2.317 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 1.015 6.713 -4.499 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -0.415 6.362 -3.654 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -0.066 7.962 -4.105 1.00 1.84 H new ATOM 110 N ARG A 7 -4.175 6.969 1.559 1.00 0.23 N ATOM 111 CA ARG A 7 -4.385 6.321 2.871 1.00 0.22 C ATOM 112 C ARG A 7 -5.381 5.179 2.698 1.00 0.17 C ATOM 113 O ARG A 7 -5.483 4.289 3.520 1.00 0.15 O ATOM 114 CB ARG A 7 -4.961 7.358 3.828 1.00 0.25 C ATOM 115 CG ARG A 7 -3.841 8.251 4.367 1.00 0.75 C ATOM 116 CD ARG A 7 -4.443 9.357 5.235 1.00 0.27 C ATOM 117 NE ARG A 7 -5.331 8.750 6.267 1.00 0.84 N ATOM 118 CZ ARG A 7 -5.720 9.459 7.291 1.00 1.47 C ATOM 119 NH1 ARG A 7 -5.335 10.700 7.409 1.00 1.42 N ATOM 120 NH2 ARG A 7 -6.496 8.927 8.196 1.00 2.18 N ATOM 0 H ARG A 7 -4.922 7.601 1.272 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.447 5.930 3.265 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.706 7.965 3.314 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.470 6.860 4.654 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.138 7.658 4.951 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.280 8.687 3.541 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -3.650 9.931 5.714 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -5.010 10.052 4.616 1.00 0.27 H new ATOM 0 HE ARG A 7 -5.634 7.781 6.173 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -4.730 11.116 6.701 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -5.639 11.254 8.209 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -6.798 7.957 8.103 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -6.800 9.481 8.997 1.00 2.18 H new ATOM 134 N ASN A 8 -6.116 5.208 1.627 1.00 0.18 N ATOM 135 CA ASN A 8 -7.126 4.137 1.370 1.00 0.17 C ATOM 136 C ASN A 8 -6.510 3.056 0.483 1.00 0.15 C ATOM 137 O ASN A 8 -7.208 2.244 -0.090 1.00 0.15 O ATOM 138 CB ASN A 8 -8.341 4.743 0.663 1.00 0.20 C ATOM 139 CG ASN A 8 -8.818 5.975 1.434 1.00 0.21 C ATOM 140 OD1 ASN A 8 -8.332 6.217 2.621 1.00 0.48 O flip ATOM 141 ND2 ASN A 8 -9.641 6.726 0.951 1.00 0.53 N flip ATOM 0 H ASN A 8 -6.064 5.931 0.910 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.436 3.696 2.317 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.080 5.019 -0.359 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.143 4.007 0.600 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.021 6.537 0.023 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -9.952 7.545 1.473 1.00 0.53 H new ATOM 148 N ARG A 9 -5.207 3.040 0.367 1.00 0.16 N ATOM 149 CA ARG A 9 -4.532 2.013 -0.484 1.00 0.17 C ATOM 150 C ARG A 9 -5.174 0.623 -0.206 1.00 0.16 C ATOM 151 O ARG A 9 -4.946 0.072 0.853 1.00 0.20 O ATOM 152 CB ARG A 9 -3.024 1.986 -0.110 1.00 0.22 C ATOM 153 CG ARG A 9 -2.141 2.129 -1.365 1.00 0.31 C ATOM 154 CD ARG A 9 -2.540 1.096 -2.443 1.00 0.88 C ATOM 155 NE ARG A 9 -3.252 1.794 -3.551 1.00 1.07 N ATOM 156 CZ ARG A 9 -3.411 1.198 -4.701 1.00 1.73 C ATOM 157 NH1 ARG A 9 -2.947 -0.008 -4.882 1.00 2.25 N ATOM 158 NH2 ARG A 9 -4.037 1.810 -5.670 1.00 2.08 N ATOM 0 H ARG A 9 -4.578 3.698 0.828 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.646 2.252 -1.541 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.804 2.794 0.588 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.789 1.052 0.400 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.237 3.137 -1.769 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.094 1.992 -1.095 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.653 0.591 -2.826 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -3.181 0.329 -2.009 1.00 0.88 H new ATOM 0 HE ARG A 9 -3.615 2.737 -3.410 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -2.459 -0.486 -4.124 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -3.072 -0.473 -5.781 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -4.401 2.752 -5.527 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -4.162 1.346 -6.570 1.00 2.08 H new ATOM 172 N PRO A 10 -5.961 0.084 -1.129 1.00 0.16 N ATOM 173 CA PRO A 10 -6.601 -1.227 -0.899 1.00 0.17 C ATOM 174 C PRO A 10 -5.535 -2.307 -0.685 1.00 0.17 C ATOM 175 O PRO A 10 -4.381 -2.085 -0.988 1.00 0.20 O ATOM 176 CB PRO A 10 -7.439 -1.500 -2.174 1.00 0.21 C ATOM 177 CG PRO A 10 -7.279 -0.267 -3.110 1.00 0.24 C ATOM 178 CD PRO A 10 -6.277 0.700 -2.441 1.00 0.23 C ATOM 0 HA PRO A 10 -7.227 -1.234 -0.007 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -7.096 -2.407 -2.672 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -8.487 -1.654 -1.918 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.917 -0.575 -4.091 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -8.240 0.224 -3.265 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.379 0.818 -3.047 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.710 1.692 -2.316 1.00 0.23 H new ATOM 186 N PRO A 11 -5.965 -3.448 -0.178 1.00 0.16 N ATOM 187 CA PRO A 11 -5.074 -4.601 0.063 1.00 0.21 C ATOM 188 C PRO A 11 -4.142 -4.876 -1.128 1.00 0.22 C ATOM 189 O PRO A 11 -3.861 -4.030 -1.948 1.00 0.26 O ATOM 190 CB PRO A 11 -6.057 -5.765 0.265 1.00 0.25 C ATOM 191 CG PRO A 11 -7.417 -5.158 0.666 1.00 0.20 C ATOM 192 CD PRO A 11 -7.382 -3.689 0.220 1.00 0.15 C ATOM 0 HA PRO A 11 -4.406 -4.438 0.909 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -6.153 -6.349 -0.650 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -5.696 -6.442 1.039 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -8.237 -5.691 0.185 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -7.575 -5.234 1.742 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -8.063 -3.512 -0.613 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -7.685 -3.023 1.027 1.00 0.15 H new ATOM 200 N LEU A 12 -3.623 -6.063 -1.178 1.00 0.21 N ATOM 201 CA LEU A 12 -2.654 -6.419 -2.252 1.00 0.25 C ATOM 202 C LEU A 12 -1.427 -5.567 -2.002 1.00 0.25 C ATOM 203 O LEU A 12 -0.462 -5.531 -2.740 1.00 0.35 O ATOM 204 CB LEU A 12 -3.270 -6.172 -3.652 1.00 0.27 C ATOM 205 CG LEU A 12 -3.156 -7.420 -4.555 1.00 0.36 C ATOM 206 CD1 LEU A 12 -1.720 -7.989 -4.542 1.00 0.45 C ATOM 207 CD2 LEU A 12 -4.162 -8.488 -4.090 1.00 0.55 C ATOM 0 H LEU A 12 -3.827 -6.812 -0.517 1.00 0.21 H new ATOM 0 HA LEU A 12 -2.392 -7.477 -2.233 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.319 -5.895 -3.544 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -2.766 -5.331 -4.128 1.00 0.27 H new ATOM 0 HG LEU A 12 -3.387 -7.129 -5.580 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -1.671 -8.867 -5.186 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -1.025 -7.232 -4.906 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -1.449 -8.270 -3.524 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -4.080 -9.368 -4.728 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -3.946 -8.767 -3.059 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -5.174 -8.087 -4.153 1.00 0.55 H new ATOM 219 N GLU A 13 -1.491 -4.955 -0.885 1.00 0.25 N ATOM 220 CA GLU A 13 -0.430 -4.127 -0.332 1.00 0.28 C ATOM 221 C GLU A 13 -0.111 -4.864 0.956 1.00 0.26 C ATOM 222 O GLU A 13 0.982 -4.838 1.486 1.00 0.25 O ATOM 223 CB GLU A 13 -1.009 -2.752 -0.037 1.00 0.33 C ATOM 224 CG GLU A 13 -0.994 -1.878 -1.299 1.00 0.52 C ATOM 225 CD GLU A 13 0.444 -1.629 -1.758 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.345 -1.908 -0.988 1.00 1.29 O ATOM 227 OE2 GLU A 13 0.618 -1.165 -2.872 1.00 1.33 O ATOM 0 H GLU A 13 -2.313 -5.003 -0.283 1.00 0.25 H new ATOM 0 HA GLU A 13 0.440 -3.981 -0.972 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -2.030 -2.853 0.330 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -0.432 -2.270 0.753 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -1.557 -2.367 -2.094 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -1.488 -0.928 -1.097 1.00 0.52 H new ATOM 234 N GLU A 14 -1.111 -5.598 1.392 1.00 0.31 N ATOM 235 CA GLU A 14 -1.022 -6.461 2.567 1.00 0.36 C ATOM 236 C GLU A 14 -0.080 -5.892 3.638 1.00 0.31 C ATOM 237 O GLU A 14 0.483 -6.616 4.432 1.00 0.30 O ATOM 238 CB GLU A 14 -0.609 -7.850 2.035 1.00 0.47 C ATOM 239 CG GLU A 14 0.902 -8.104 2.193 1.00 1.42 C ATOM 240 CD GLU A 14 1.356 -9.171 1.189 1.00 2.33 C ATOM 241 OE1 GLU A 14 0.497 -9.840 0.638 1.00 2.94 O ATOM 242 OE2 GLU A 14 2.552 -9.298 0.991 1.00 2.99 O ATOM 0 H GLU A 14 -2.025 -5.618 0.939 1.00 0.31 H new ATOM 0 HA GLU A 14 -1.975 -6.533 3.092 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -1.164 -8.622 2.568 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.882 -7.931 0.983 1.00 0.47 H new ATOM 0 HG2 GLU A 14 1.455 -7.179 2.030 1.00 1.42 H new ATOM 0 HG3 GLU A 14 1.121 -8.431 3.209 1.00 1.42 H new ATOM 249 N ASP A 15 0.052 -4.596 3.703 1.00 0.36 N ATOM 250 CA ASP A 15 0.911 -4.006 4.764 1.00 0.46 C ATOM 251 C ASP A 15 0.715 -2.522 4.836 1.00 0.57 C ATOM 252 O ASP A 15 1.640 -1.766 5.074 1.00 0.88 O ATOM 253 CB ASP A 15 2.381 -4.306 4.515 1.00 0.54 C ATOM 254 CG ASP A 15 3.077 -4.763 5.806 1.00 0.81 C ATOM 255 OD1 ASP A 15 3.026 -4.024 6.777 1.00 1.16 O ATOM 256 OD2 ASP A 15 3.647 -5.842 5.800 1.00 1.65 O ATOM 0 H ASP A 15 -0.393 -3.927 3.074 1.00 0.36 H new ATOM 0 HA ASP A 15 0.616 -4.459 5.711 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.474 -5.081 3.754 1.00 0.54 H new ATOM 0 HB3 ASP A 15 2.876 -3.416 4.126 1.00 0.54 H new ATOM 261 N ASP A 16 -0.455 -2.082 4.620 1.00 0.46 N ATOM 262 CA ASP A 16 -0.659 -0.635 4.652 1.00 0.60 C ATOM 263 C ASP A 16 0.310 -0.036 3.657 1.00 0.77 C ATOM 264 O ASP A 16 1.140 0.783 3.986 1.00 0.82 O ATOM 265 CB ASP A 16 -0.416 -0.078 6.060 1.00 0.62 C ATOM 266 CG ASP A 16 -1.067 1.301 6.186 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.872 2.109 5.292 1.00 1.51 O ATOM 268 OD2 ASP A 16 -1.748 1.526 7.171 1.00 1.29 O ATOM 0 H ASP A 16 -1.280 -2.649 4.423 1.00 0.46 H new ATOM 0 HA ASP A 16 -1.687 -0.382 4.391 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.829 -0.756 6.807 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.654 -0.005 6.253 1.00 0.62 H new ATOM 273 N GLU A 17 0.198 -0.506 2.447 1.00 0.96 N ATOM 274 CA GLU A 17 1.071 -0.076 1.331 1.00 1.28 C ATOM 275 C GLU A 17 2.337 -0.945 1.264 1.00 1.40 C ATOM 276 O GLU A 17 3.264 -0.566 0.583 1.00 1.56 O ATOM 277 CB GLU A 17 1.471 1.413 1.431 1.00 1.58 C ATOM 278 CG GLU A 17 0.227 2.292 1.683 1.00 2.01 C ATOM 279 CD GLU A 17 0.456 3.697 1.113 1.00 2.65 C ATOM 280 OE1 GLU A 17 1.337 4.379 1.610 1.00 3.37 O ATOM 281 OE2 GLU A 17 -0.253 4.064 0.190 1.00 3.00 O ATOM 0 H GLU A 17 -0.497 -1.203 2.180 1.00 0.96 H new ATOM 0 HA GLU A 17 0.490 -0.203 0.418 1.00 1.28 H new ATOM 0 HB2 GLU A 17 2.189 1.549 2.239 1.00 1.58 H new ATOM 0 HB3 GLU A 17 1.964 1.726 0.511 1.00 1.58 H new ATOM 0 HG2 GLU A 17 -0.649 1.840 1.218 1.00 2.01 H new ATOM 0 HG3 GLU A 17 0.024 2.353 2.752 1.00 2.01 H new ATOM 288 N GLU A 18 2.420 -2.100 1.948 1.00 1.72 N ATOM 289 CA GLU A 18 3.688 -2.910 1.835 1.00 2.04 C ATOM 290 C GLU A 18 4.729 -2.313 2.784 1.00 2.18 C ATOM 291 O GLU A 18 5.912 -2.567 2.670 1.00 2.34 O ATOM 292 CB GLU A 18 4.220 -2.905 0.382 1.00 2.61 C ATOM 293 CG GLU A 18 4.909 -4.239 0.062 1.00 3.01 C ATOM 294 CD GLU A 18 5.650 -4.124 -1.271 1.00 3.74 C ATOM 295 OE1 GLU A 18 6.754 -3.603 -1.270 1.00 4.30 O ATOM 296 OE2 GLU A 18 5.102 -4.559 -2.270 1.00 4.16 O ATOM 0 H GLU A 18 1.693 -2.489 2.548 1.00 1.72 H new ATOM 0 HA GLU A 18 3.483 -3.946 2.106 1.00 2.04 H new ATOM 0 HB2 GLU A 18 3.397 -2.737 -0.313 1.00 2.61 H new ATOM 0 HB3 GLU A 18 4.923 -2.083 0.248 1.00 2.61 H new ATOM 0 HG2 GLU A 18 5.608 -4.500 0.857 1.00 3.01 H new ATOM 0 HG3 GLU A 18 4.170 -5.039 0.012 1.00 3.01 H new ATOM 303 N GLY A 19 4.288 -1.518 3.724 1.00 2.51 N ATOM 304 CA GLY A 19 5.242 -0.899 4.687 1.00 3.05 C ATOM 305 C GLY A 19 6.321 -0.133 3.920 1.00 3.68 C ATOM 306 O GLY A 19 7.314 -0.693 3.500 1.00 4.25 O ATOM 0 H GLY A 19 3.308 -1.272 3.865 1.00 2.51 H new ATOM 0 HA2 GLY A 19 4.710 -0.224 5.358 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.700 -1.670 5.307 1.00 3.05 H new