USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 73:sc= -4.63! USER MOD Single : A 9 GLN : amide:sc= -0.0323 X(o=-0.032,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0558 K(o=-0.056,f=-1.5) USER MOD Single : A 11 HIS : no HD1:sc= -2.19 K(o=-2.2,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= -0.032 K(o=-0.032,f=-1.4) USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= 0.293 (180deg=0.0867) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.473 -4.595 -1.591 1.00 1.00 N ATOM 16 CA PRO A 2 -8.987 -3.965 -0.372 1.00 1.00 C ATOM 17 C PRO A 2 -7.873 -3.369 0.481 1.00 1.00 C ATOM 18 O PRO A 2 -7.989 -2.249 0.979 1.00 1.00 O ATOM 19 CB PRO A 2 -9.669 -5.119 0.364 1.00 1.00 C ATOM 20 CG PRO A 2 -8.957 -6.339 -0.105 1.00 1.00 C ATOM 21 CD PRO A 2 -8.565 -6.068 -1.533 1.00 1.00 C ATOM 0 HA PRO A 2 -9.654 -3.132 -0.591 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.587 -5.003 1.445 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.732 -5.166 0.128 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -8.079 -6.539 0.509 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.600 -7.216 -0.037 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.615 -6.540 -1.785 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.307 -6.452 -2.233 1.00 1.00 H new ATOM 29 N CYS A 3 -6.790 -4.124 0.642 1.00 1.00 N ATOM 30 CA CYS A 3 -5.646 -3.670 1.428 1.00 1.00 C ATOM 31 C CYS A 3 -5.245 -2.255 1.034 1.00 1.00 C ATOM 32 O CYS A 3 -5.327 -1.316 1.833 1.00 1.00 O ATOM 33 CB CYS A 3 -4.458 -4.609 1.214 1.00 1.00 C ATOM 34 SG CYS A 3 -2.969 -4.159 2.164 1.00 1.00 S ATOM 0 H CYS A 3 -6.680 -5.054 0.238 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.934 -3.675 2.479 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.756 -5.622 1.486 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.208 -4.624 0.153 1.00 1.00 H new ATOM 0 HG CYS A 3 -2.022 -5.014 1.917 1.00 1.00 H new ATOM 39 N TYR A 4 -4.811 -2.113 -0.210 1.00 1.00 N ATOM 40 CA TYR A 4 -4.393 -0.825 -0.728 1.00 1.00 C ATOM 41 C TYR A 4 -5.463 0.220 -0.487 1.00 1.00 C ATOM 42 O TYR A 4 -5.188 1.280 0.063 1.00 1.00 O ATOM 43 CB TYR A 4 -4.106 -0.932 -2.213 1.00 1.00 C ATOM 44 CG TYR A 4 -3.224 0.182 -2.730 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.167 0.670 -1.966 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.450 0.753 -3.975 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.363 1.693 -2.429 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.649 1.776 -4.444 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.608 2.241 -3.667 1.00 1.00 C ATOM 50 OH TYR A 4 -0.812 3.252 -4.140 1.00 1.00 O ATOM 0 H TYR A 4 -4.740 -2.879 -0.879 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.485 -0.522 -0.206 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.627 -1.890 -2.416 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.049 -0.924 -2.760 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.973 0.241 -0.994 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.264 0.392 -4.586 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.548 2.060 -1.823 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -2.837 2.210 -5.415 1.00 1.00 H new ATOM 0 HH TYR A 4 0.060 2.888 -4.400 1.00 1.00 H new ATOM 60 N GLU A 5 -6.687 -0.093 -0.896 1.00 1.00 N ATOM 61 CA GLU A 5 -7.813 0.823 -0.712 1.00 1.00 C ATOM 62 C GLU A 5 -7.821 1.354 0.720 1.00 1.00 C ATOM 63 O GLU A 5 -7.994 2.552 0.953 1.00 1.00 O ATOM 64 CB GLU A 5 -9.137 0.120 -1.055 1.00 1.00 C ATOM 65 CG GLU A 5 -10.061 -0.112 0.135 1.00 1.00 C ATOM 66 CD GLU A 5 -11.285 -0.928 -0.231 1.00 1.00 C ATOM 67 OE1 GLU A 5 -12.002 -0.533 -1.175 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.529 -1.961 0.428 1.00 1.00 O ATOM 0 H GLU A 5 -6.928 -0.971 -1.356 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.702 1.669 -1.390 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.667 0.715 -1.799 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -8.913 -0.842 -1.517 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.510 -0.623 0.924 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.377 0.850 0.539 1.00 1.00 H new ATOM 75 N VAL A 6 -7.596 0.455 1.673 1.00 1.00 N ATOM 76 CA VAL A 6 -7.541 0.835 3.075 1.00 1.00 C ATOM 77 C VAL A 6 -6.395 1.814 3.281 1.00 1.00 C ATOM 78 O VAL A 6 -6.514 2.789 4.019 1.00 1.00 O ATOM 79 CB VAL A 6 -7.342 -0.387 3.993 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.394 0.028 5.456 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.385 -1.454 3.697 1.00 1.00 C ATOM 0 H VAL A 6 -7.449 -0.539 1.498 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.492 1.298 3.338 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.357 -0.809 3.794 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.252 -0.848 6.088 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.605 0.752 5.657 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.363 0.478 5.672 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.228 -2.309 4.355 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.381 -1.045 3.865 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.294 -1.774 2.659 1.00 1.00 H new ATOM 91 N CYS A 7 -5.292 1.548 2.590 1.00 1.00 N ATOM 92 CA CYS A 7 -4.116 2.409 2.653 1.00 1.00 C ATOM 93 C CYS A 7 -4.409 3.739 1.965 1.00 1.00 C ATOM 94 O CYS A 7 -3.876 4.782 2.341 1.00 1.00 O ATOM 95 CB CYS A 7 -2.931 1.724 1.964 1.00 1.00 C ATOM 96 SG CYS A 7 -1.454 1.522 3.011 1.00 1.00 S ATOM 0 H CYS A 7 -5.187 0.739 1.977 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.867 2.592 3.698 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.249 0.742 1.615 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.658 2.302 1.081 1.00 1.00 H new ATOM 101 N LEU A 8 -5.261 3.685 0.949 1.00 1.00 N ATOM 102 CA LEU A 8 -5.639 4.868 0.192 1.00 1.00 C ATOM 103 C LEU A 8 -6.424 5.837 1.065 1.00 1.00 C ATOM 104 O LEU A 8 -6.180 7.042 1.046 1.00 1.00 O ATOM 105 CB LEU A 8 -6.473 4.460 -1.026 1.00 1.00 C ATOM 106 CG LEU A 8 -5.665 4.160 -2.288 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.564 3.582 -3.371 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.968 5.417 -2.786 1.00 1.00 C ATOM 0 H LEU A 8 -5.706 2.825 0.629 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.733 5.370 -0.146 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.058 3.577 -0.768 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.181 5.258 -1.247 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.903 3.420 -2.042 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.972 3.374 -4.263 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.017 2.658 -3.013 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.348 4.299 -3.615 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.397 5.185 -3.685 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.713 6.179 -3.016 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.294 5.789 -2.015 1.00 1.00 H new ATOM 120 N GLN A 9 -7.368 5.301 1.829 1.00 1.00 N ATOM 121 CA GLN A 9 -8.187 6.119 2.708 1.00 1.00 C ATOM 122 C GLN A 9 -7.473 6.393 4.028 1.00 1.00 C ATOM 123 O GLN A 9 -7.375 7.538 4.467 1.00 1.00 O ATOM 124 CB GLN A 9 -9.537 5.443 2.968 1.00 1.00 C ATOM 125 CG GLN A 9 -9.425 4.090 3.653 1.00 1.00 C ATOM 126 CD GLN A 9 -10.756 3.370 3.740 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.546 3.607 4.654 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.013 2.482 2.786 1.00 1.00 N ATOM 0 H GLN A 9 -7.583 4.304 1.856 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.361 7.073 2.210 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.150 6.102 3.583 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.058 5.317 2.019 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.715 3.468 3.108 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.024 4.227 4.657 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.330 2.316 2.046 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.893 1.966 2.793 1.00 1.00 H new ATOM 137 N GLN A 10 -6.978 5.332 4.657 1.00 1.00 N ATOM 138 CA GLN A 10 -6.271 5.452 5.932 1.00 1.00 C ATOM 139 C GLN A 10 -4.893 6.090 5.783 1.00 1.00 C ATOM 140 O GLN A 10 -4.099 6.091 6.723 1.00 1.00 O ATOM 141 CB GLN A 10 -6.144 4.083 6.601 1.00 1.00 C ATOM 142 CG GLN A 10 -7.479 3.428 6.909 1.00 1.00 C ATOM 143 CD GLN A 10 -7.383 2.396 8.015 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.296 2.115 8.523 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.520 1.827 8.396 1.00 1.00 N ATOM 0 H GLN A 10 -7.052 4.377 4.306 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.866 6.114 6.561 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.567 3.424 5.953 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.580 4.192 7.528 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.198 4.195 7.195 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.863 2.953 6.006 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.397 2.090 7.947 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.516 1.126 9.137 1.00 1.00 H new ATOM 154 N HIS A 11 -4.606 6.618 4.606 1.00 1.00 N ATOM 155 CA HIS A 11 -3.320 7.242 4.348 1.00 1.00 C ATOM 156 C HIS A 11 -3.327 7.985 3.015 1.00 1.00 C ATOM 157 O HIS A 11 -4.362 8.097 2.359 1.00 1.00 O ATOM 158 CB HIS A 11 -2.231 6.175 4.338 1.00 1.00 C ATOM 159 CG HIS A 11 -1.557 5.988 5.660 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.721 6.928 6.221 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.607 4.957 6.533 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.281 6.482 7.385 1.00 1.00 C ATOM 163 NE2 HIS A 11 -0.804 5.288 7.598 1.00 1.00 N ATOM 0 H HIS A 11 -5.247 6.627 3.813 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.122 7.966 5.139 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.668 5.226 4.026 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.481 6.441 3.593 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.172 4.044 6.415 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.392 7.005 8.049 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.639 4.706 8.419 1.00 1.00 H new ATOM 172 N GLY A 12 -2.159 8.480 2.620 1.00 1.00 N ATOM 173 CA GLY A 12 -2.033 9.194 1.365 1.00 1.00 C ATOM 174 C GLY A 12 -0.794 8.775 0.602 1.00 1.00 C ATOM 175 O GLY A 12 -0.062 9.615 0.076 1.00 1.00 O ATOM 0 H GLY A 12 -1.292 8.398 3.152 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.916 9.011 0.753 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.995 10.266 1.559 1.00 1.00 H new ATOM 179 N ASN A 13 -0.552 7.469 0.556 1.00 1.00 N ATOM 180 CA ASN A 13 0.612 6.921 -0.130 1.00 1.00 C ATOM 181 C ASN A 13 0.240 6.342 -1.485 1.00 1.00 C ATOM 182 O ASN A 13 -0.912 6.418 -1.915 1.00 1.00 O ATOM 183 CB ASN A 13 1.243 5.820 0.716 1.00 1.00 C ATOM 184 CG ASN A 13 2.043 6.365 1.883 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.938 7.542 2.228 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.854 5.510 2.495 1.00 1.00 N ATOM 0 H ASN A 13 -1.151 6.766 0.989 1.00 1.00 H new ATOM 0 HA ASN A 13 1.319 7.737 -0.280 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.459 5.163 1.093 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.893 5.212 0.087 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.421 5.820 3.284 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.910 4.543 2.176 1.00 1.00 H new ATOM 193 N VAL A 14 1.228 5.749 -2.146 1.00 1.00 N ATOM 194 CA VAL A 14 1.019 5.135 -3.442 1.00 1.00 C ATOM 195 C VAL A 14 1.891 3.891 -3.595 1.00 1.00 C ATOM 196 O VAL A 14 1.458 2.782 -3.288 1.00 1.00 O ATOM 197 CB VAL A 14 1.299 6.128 -4.584 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.217 5.442 -5.940 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.333 7.302 -4.515 1.00 1.00 C ATOM 0 H VAL A 14 2.185 5.683 -1.799 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.028 4.838 -3.503 1.00 1.00 H new ATOM 0 HB VAL A 14 2.314 6.506 -4.463 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.419 6.168 -6.728 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.954 4.640 -5.987 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.219 5.026 -6.077 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.544 7.995 -5.329 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.690 6.937 -4.605 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.452 7.816 -3.561 1.00 1.00 H new ATOM 209 N LYS A 15 3.121 4.078 -4.060 1.00 1.00 N ATOM 210 CA LYS A 15 4.035 2.964 -4.232 1.00 1.00 C ATOM 211 C LYS A 15 4.476 2.428 -2.875 1.00 1.00 C ATOM 212 O LYS A 15 4.773 1.242 -2.730 1.00 1.00 O ATOM 213 CB LYS A 15 5.245 3.398 -5.072 1.00 1.00 C ATOM 214 CG LYS A 15 6.505 2.580 -4.825 1.00 1.00 C ATOM 215 CD LYS A 15 7.278 3.102 -3.624 1.00 1.00 C ATOM 216 CE LYS A 15 8.757 3.278 -3.939 1.00 1.00 C ATOM 217 NZ LYS A 15 9.619 2.534 -2.982 1.00 1.00 N ATOM 0 H LYS A 15 3.503 4.987 -4.322 1.00 1.00 H new ATOM 0 HA LYS A 15 3.521 2.162 -4.762 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.983 3.330 -6.128 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.460 4.446 -4.864 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.237 1.536 -4.662 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.140 2.611 -5.710 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.857 4.056 -3.307 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.164 2.411 -2.789 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.956 2.931 -4.953 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.011 4.338 -3.909 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 10.531 2.317 -3.433 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.781 3.116 -2.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 9.149 1.648 -2.708 1.00 1.00 H new ATOM 231 N GLU A 16 4.514 3.312 -1.883 1.00 1.00 N ATOM 232 CA GLU A 16 4.917 2.934 -0.536 1.00 1.00 C ATOM 233 C GLU A 16 3.863 2.050 0.124 1.00 1.00 C ATOM 234 O GLU A 16 4.180 0.994 0.669 1.00 1.00 O ATOM 235 CB GLU A 16 5.158 4.184 0.313 1.00 1.00 C ATOM 236 CG GLU A 16 6.282 5.065 -0.206 1.00 1.00 C ATOM 237 CD GLU A 16 7.151 5.617 0.906 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.882 4.826 1.538 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.101 6.843 1.145 1.00 1.00 O ATOM 0 H GLU A 16 4.270 4.297 -1.989 1.00 1.00 H new ATOM 0 HA GLU A 16 5.844 2.365 -0.607 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.239 4.768 0.353 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.388 3.880 1.334 1.00 1.00 H new ATOM 0 HG2 GLU A 16 6.901 4.490 -0.894 1.00 1.00 H new ATOM 0 HG3 GLU A 16 5.857 5.892 -0.775 1.00 1.00 H new ATOM 246 N CYS A 17 2.609 2.492 0.079 1.00 1.00 N ATOM 247 CA CYS A 17 1.519 1.745 0.675 1.00 1.00 C ATOM 248 C CYS A 17 1.223 0.474 -0.114 1.00 1.00 C ATOM 249 O CYS A 17 1.009 -0.587 0.471 1.00 1.00 O ATOM 250 CB CYS A 17 0.277 2.628 0.747 1.00 1.00 C ATOM 251 SG CYS A 17 -0.244 3.054 2.444 1.00 1.00 S ATOM 0 H CYS A 17 2.328 3.366 -0.366 1.00 1.00 H new ATOM 0 HA CYS A 17 1.812 1.447 1.682 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.468 3.549 0.196 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.546 2.120 0.244 1.00 1.00 H new ATOM 256 N GLU A 18 1.204 0.577 -1.446 1.00 1.00 N ATOM 257 CA GLU A 18 0.925 -0.574 -2.279 1.00 1.00 C ATOM 258 C GLU A 18 1.928 -1.701 -2.021 1.00 1.00 C ATOM 259 O GLU A 18 1.544 -2.860 -1.864 1.00 1.00 O ATOM 260 CB GLU A 18 0.931 -0.159 -3.744 1.00 1.00 C ATOM 261 CG GLU A 18 2.316 -0.050 -4.322 1.00 1.00 C ATOM 262 CD GLU A 18 2.317 0.319 -5.792 1.00 1.00 C ATOM 263 OE1 GLU A 18 1.862 1.434 -6.124 1.00 1.00 O ATOM 264 OE2 GLU A 18 2.770 -0.507 -6.611 1.00 1.00 O ATOM 0 H GLU A 18 1.378 1.442 -1.958 1.00 1.00 H new ATOM 0 HA GLU A 18 -0.063 -0.958 -2.026 1.00 1.00 H new ATOM 0 HB2 GLU A 18 0.358 -0.884 -4.323 1.00 1.00 H new ATOM 0 HB3 GLU A 18 0.425 0.801 -3.845 1.00 1.00 H new ATOM 0 HG2 GLU A 18 2.878 0.699 -3.765 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.834 -1.000 -4.191 1.00 1.00 H new ATOM 271 N GLU A 19 3.211 -1.354 -1.978 1.00 1.00 N ATOM 272 CA GLU A 19 4.262 -2.337 -1.739 1.00 1.00 C ATOM 273 C GLU A 19 4.234 -2.841 -0.297 1.00 1.00 C ATOM 274 O GLU A 19 4.375 -4.038 -0.045 1.00 1.00 O ATOM 275 CB GLU A 19 5.634 -1.739 -2.060 1.00 1.00 C ATOM 276 CG GLU A 19 6.105 -0.703 -1.052 1.00 1.00 C ATOM 277 CD GLU A 19 7.422 -0.062 -1.443 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.616 0.207 -2.647 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.260 0.168 -0.546 1.00 1.00 O ATOM 0 H GLU A 19 3.548 -0.400 -2.106 1.00 1.00 H new ATOM 0 HA GLU A 19 4.080 -3.186 -2.398 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.368 -2.544 -2.109 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.597 -1.280 -3.048 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.345 0.071 -0.951 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.211 -1.175 -0.075 1.00 1.00 H new ATOM 286 N ALA A 20 4.061 -1.918 0.646 1.00 1.00 N ATOM 287 CA ALA A 20 4.026 -2.269 2.063 1.00 1.00 C ATOM 288 C ALA A 20 2.691 -2.891 2.467 1.00 1.00 C ATOM 289 O ALA A 20 2.513 -3.295 3.617 1.00 1.00 O ATOM 290 CB ALA A 20 4.314 -1.039 2.913 1.00 1.00 C ATOM 0 H ALA A 20 3.943 -0.923 0.455 1.00 1.00 H new ATOM 0 HA ALA A 20 4.799 -3.018 2.236 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.286 -1.311 3.968 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.301 -0.649 2.665 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.562 -0.276 2.715 1.00 1.00 H new