USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 HIS :FLIP no HD1:sc= -2.19 F(o=-3.6,f=-2.2) USER MOD Single : A 1 ASP N :NH3+ -119:sc= 0.00597 (180deg=-0.0259) USER MOD Single : A 4 TYR OH : rot -39:sc= -4! USER MOD Single : A 9 GLN : amide:sc= -0.0816 X(o=-0.082,f=0.3) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.65 F(o=-2.3,f=-1.7) USER MOD Single : A 13 ASN : amide:sc=-0.000438 K(o=-0.00044,f=-1.7) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= -0.0468 (180deg=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.461 -3.577 -5.384 1.00 1.00 N ATOM 2 CA ASP A 1 -7.213 -4.360 -4.144 1.00 1.00 C ATOM 3 C ASP A 1 -7.666 -3.592 -2.905 1.00 1.00 C ATOM 4 O ASP A 1 -7.597 -2.363 -2.867 1.00 1.00 O ATOM 5 CB ASP A 1 -5.717 -4.668 -4.054 1.00 1.00 C ATOM 6 CG ASP A 1 -5.257 -5.621 -5.142 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.670 -6.799 -5.112 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.487 -5.187 -6.023 1.00 1.00 O ATOM 0 H1 ASP A 1 -8.116 -4.100 -6.000 1.00 1.00 H new ATOM 0 H2 ASP A 1 -7.879 -2.657 -5.136 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.562 -3.425 -5.884 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.788 -5.285 -4.185 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.152 -3.738 -4.126 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.496 -5.101 -3.078 1.00 1.00 H new ATOM 15 N PRO A 2 -8.138 -4.308 -1.869 1.00 1.00 N ATOM 16 CA PRO A 2 -8.600 -3.683 -0.627 1.00 1.00 C ATOM 17 C PRO A 2 -7.453 -3.099 0.187 1.00 1.00 C ATOM 18 O PRO A 2 -7.586 -2.035 0.784 1.00 1.00 O ATOM 19 CB PRO A 2 -9.264 -4.835 0.127 1.00 1.00 C ATOM 20 CG PRO A 2 -8.589 -6.060 -0.385 1.00 1.00 C ATOM 21 CD PRO A 2 -8.255 -5.778 -1.826 1.00 1.00 C ATOM 0 HA PRO A 2 -9.268 -2.843 -0.817 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.133 -4.731 1.204 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.337 -4.866 -0.062 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.688 -6.278 0.189 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.240 -6.930 -0.298 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.326 -6.264 -2.126 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.034 -6.139 -2.497 1.00 1.00 H new ATOM 29 N CYS A 3 -6.322 -3.799 0.198 1.00 1.00 N ATOM 30 CA CYS A 3 -5.141 -3.347 0.929 1.00 1.00 C ATOM 31 C CYS A 3 -4.866 -1.876 0.645 1.00 1.00 C ATOM 32 O CYS A 3 -5.006 -1.009 1.521 1.00 1.00 O ATOM 33 CB CYS A 3 -3.929 -4.187 0.520 1.00 1.00 C ATOM 34 SG CYS A 3 -2.368 -3.716 1.334 1.00 1.00 S ATOM 0 H CYS A 3 -6.198 -4.685 -0.293 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.324 -3.467 1.997 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.138 -5.234 0.742 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.798 -4.110 -0.559 1.00 1.00 H new ATOM 39 N TYR A 4 -4.492 -1.594 -0.596 1.00 1.00 N ATOM 40 CA TYR A 4 -4.220 -0.233 -1.002 1.00 1.00 C ATOM 41 C TYR A 4 -5.389 0.656 -0.636 1.00 1.00 C ATOM 42 O TYR A 4 -5.232 1.627 0.089 1.00 1.00 O ATOM 43 CB TYR A 4 -3.972 -0.154 -2.500 1.00 1.00 C ATOM 44 CG TYR A 4 -3.329 1.149 -2.912 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.290 1.692 -2.168 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.768 1.843 -4.030 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.705 2.890 -2.524 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.189 3.045 -4.394 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.157 3.563 -3.636 1.00 1.00 C ATOM 50 OH TYR A 4 -1.584 4.759 -3.996 1.00 1.00 O ATOM 0 H TYR A 4 -4.372 -2.290 -1.332 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.324 0.106 -0.482 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.332 -0.983 -2.803 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.918 -0.272 -3.028 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.933 1.167 -1.294 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.574 1.439 -4.625 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.897 3.297 -1.934 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.542 3.576 -5.266 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.389 5.284 -3.192 1.00 1.00 H new ATOM 60 N GLU A 5 -6.567 0.300 -1.135 1.00 1.00 N ATOM 61 CA GLU A 5 -7.782 1.060 -0.851 1.00 1.00 C ATOM 62 C GLU A 5 -7.845 1.456 0.621 1.00 1.00 C ATOM 63 O GLU A 5 -8.196 2.588 0.959 1.00 1.00 O ATOM 64 CB GLU A 5 -9.021 0.242 -1.226 1.00 1.00 C ATOM 65 CG GLU A 5 -10.247 1.092 -1.515 1.00 1.00 C ATOM 66 CD GLU A 5 -11.503 0.261 -1.693 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.653 -0.748 -0.972 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.337 0.621 -2.552 1.00 1.00 O ATOM 0 H GLU A 5 -6.708 -0.510 -1.739 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.761 1.969 -1.452 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.794 -0.364 -2.103 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.251 -0.447 -0.413 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.396 1.798 -0.698 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.073 1.679 -2.417 1.00 1.00 H new ATOM 75 N VAL A 6 -7.479 0.522 1.492 1.00 1.00 N ATOM 76 CA VAL A 6 -7.473 0.779 2.926 1.00 1.00 C ATOM 77 C VAL A 6 -6.483 1.883 3.249 1.00 1.00 C ATOM 78 O VAL A 6 -6.789 2.809 3.997 1.00 1.00 O ATOM 79 CB VAL A 6 -7.120 -0.487 3.735 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.116 -0.186 5.227 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.092 -1.613 3.415 1.00 1.00 C ATOM 0 H VAL A 6 -7.183 -0.418 1.230 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.479 1.088 3.210 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.118 -0.809 3.450 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.865 -1.091 5.780 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.377 0.586 5.440 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.103 0.163 5.530 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.828 -2.498 3.995 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.105 -1.302 3.669 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.040 -1.847 2.352 1.00 1.00 H new ATOM 91 N CYS A 7 -5.298 1.788 2.665 1.00 1.00 N ATOM 92 CA CYS A 7 -4.270 2.805 2.880 1.00 1.00 C ATOM 93 C CYS A 7 -4.722 4.135 2.295 1.00 1.00 C ATOM 94 O CYS A 7 -4.649 5.175 2.943 1.00 1.00 O ATOM 95 CB CYS A 7 -2.955 2.385 2.230 1.00 1.00 C ATOM 96 SG CYS A 7 -1.468 2.955 3.117 1.00 1.00 S ATOM 0 H CYS A 7 -5.022 1.027 2.044 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.115 2.914 3.953 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.928 1.298 2.160 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.927 2.771 1.211 1.00 1.00 H new ATOM 101 N LEU A 8 -5.189 4.081 1.056 1.00 1.00 N ATOM 102 CA LEU A 8 -5.664 5.262 0.350 1.00 1.00 C ATOM 103 C LEU A 8 -6.686 6.027 1.185 1.00 1.00 C ATOM 104 O LEU A 8 -6.680 7.257 1.210 1.00 1.00 O ATOM 105 CB LEU A 8 -6.280 4.856 -0.991 1.00 1.00 C ATOM 106 CG LEU A 8 -5.328 4.920 -2.186 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.054 4.546 -3.469 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.713 6.306 -2.301 1.00 1.00 C ATOM 0 H LEU A 8 -5.249 3.220 0.513 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.812 5.918 0.172 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.663 3.839 -0.905 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.135 5.502 -1.192 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.525 4.200 -2.027 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.360 4.597 -4.308 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.445 3.532 -3.383 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.878 5.240 -3.636 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.038 6.335 -3.156 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.503 7.044 -2.437 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.156 6.534 -1.392 1.00 1.00 H new ATOM 120 N GLN A 9 -7.567 5.297 1.864 1.00 1.00 N ATOM 121 CA GLN A 9 -8.583 5.931 2.688 1.00 1.00 C ATOM 122 C GLN A 9 -8.042 6.266 4.076 1.00 1.00 C ATOM 123 O GLN A 9 -8.053 7.425 4.490 1.00 1.00 O ATOM 124 CB GLN A 9 -9.835 5.048 2.793 1.00 1.00 C ATOM 125 CG GLN A 9 -9.590 3.688 3.425 1.00 1.00 C ATOM 126 CD GLN A 9 -10.731 2.719 3.185 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.838 2.119 2.115 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.592 2.559 4.184 1.00 1.00 N ATOM 0 H GLN A 9 -7.596 4.277 1.859 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.864 6.866 2.203 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.590 5.576 3.376 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.248 4.903 1.795 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.669 3.266 3.023 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.443 3.811 4.498 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.466 3.076 5.054 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.379 1.919 4.081 1.00 1.00 H new ATOM 137 N GLN A 10 -7.567 5.250 4.787 1.00 1.00 N ATOM 138 CA GLN A 10 -7.017 5.441 6.129 1.00 1.00 C ATOM 139 C GLN A 10 -5.662 6.138 6.108 1.00 1.00 C ATOM 140 O GLN A 10 -5.034 6.323 7.149 1.00 1.00 O ATOM 141 CB GLN A 10 -6.911 4.103 6.860 1.00 1.00 C ATOM 142 CG GLN A 10 -8.224 3.634 7.465 1.00 1.00 C ATOM 143 CD GLN A 10 -8.075 3.177 8.903 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.771 3.973 9.791 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.289 1.888 9.139 1.00 1.00 N ATOM 0 H GLN A 10 -7.550 4.284 4.459 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.708 6.091 6.666 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.551 3.346 6.164 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.166 4.189 7.651 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.951 4.445 7.419 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.623 2.815 6.867 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.539 1.264 8.372 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.203 1.522 10.087 1.00 1.00 H new ATOM 154 N HIS A 11 -5.210 6.500 4.924 1.00 1.00 N ATOM 155 CA HIS A 11 -3.921 7.149 4.760 1.00 1.00 C ATOM 156 C HIS A 11 -3.779 7.741 3.359 1.00 1.00 C ATOM 157 O HIS A 11 -4.740 7.797 2.596 1.00 1.00 O ATOM 158 CB HIS A 11 -2.815 6.124 4.994 1.00 1.00 C ATOM 159 CG HIS A 11 -2.407 5.991 6.426 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.658 5.011 7.324 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -1.652 6.934 7.090 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -2.056 5.377 8.504 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -1.455 6.539 8.335 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.720 6.355 4.053 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.844 7.961 5.483 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.150 5.153 4.630 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.943 6.403 4.402 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.280 7.852 6.660 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.072 4.806 9.421 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.928 7.047 9.045 1.00 1.00 H new ATOM 172 N GLY A 12 -2.563 8.167 3.027 1.00 1.00 N ATOM 173 CA GLY A 12 -2.298 8.734 1.719 1.00 1.00 C ATOM 174 C GLY A 12 -0.967 8.266 1.164 1.00 1.00 C ATOM 175 O GLY A 12 -0.045 9.064 0.986 1.00 1.00 O ATOM 0 H GLY A 12 -1.753 8.128 3.646 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.097 8.454 1.032 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.302 9.822 1.786 1.00 1.00 H new ATOM 179 N ASN A 13 -0.859 6.965 0.911 1.00 1.00 N ATOM 180 CA ASN A 13 0.375 6.381 0.395 1.00 1.00 C ATOM 181 C ASN A 13 0.173 5.746 -0.976 1.00 1.00 C ATOM 182 O ASN A 13 -0.954 5.601 -1.450 1.00 1.00 O ATOM 183 CB ASN A 13 0.894 5.322 1.363 1.00 1.00 C ATOM 184 CG ASN A 13 1.618 5.926 2.552 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.617 7.143 2.741 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.243 5.077 3.358 1.00 1.00 N ATOM 0 H ASN A 13 -1.613 6.294 1.055 1.00 1.00 H new ATOM 0 HA ASN A 13 1.100 7.189 0.294 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.059 4.719 1.719 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.570 4.650 0.833 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.749 5.425 4.172 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.218 4.076 3.163 1.00 1.00 H new ATOM 193 N VAL A 14 1.282 5.357 -1.595 1.00 1.00 N ATOM 194 CA VAL A 14 1.256 4.719 -2.900 1.00 1.00 C ATOM 195 C VAL A 14 2.286 3.593 -2.959 1.00 1.00 C ATOM 196 O VAL A 14 2.003 2.477 -2.533 1.00 1.00 O ATOM 197 CB VAL A 14 1.503 5.736 -4.029 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.510 5.048 -5.390 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.463 6.846 -3.985 1.00 1.00 C ATOM 0 H VAL A 14 2.218 5.475 -1.207 1.00 1.00 H new ATOM 0 HA VAL A 14 0.262 4.297 -3.047 1.00 1.00 H new ATOM 0 HB VAL A 14 2.485 6.183 -3.877 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.686 5.788 -6.171 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.301 4.299 -5.415 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.547 4.565 -5.559 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.654 7.555 -4.790 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.532 6.418 -4.107 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.521 7.361 -3.026 1.00 1.00 H new ATOM 209 N LYS A 15 3.477 3.877 -3.478 1.00 1.00 N ATOM 210 CA LYS A 15 4.518 2.877 -3.567 1.00 1.00 C ATOM 211 C LYS A 15 4.827 2.295 -2.196 1.00 1.00 C ATOM 212 O LYS A 15 4.903 1.081 -2.023 1.00 1.00 O ATOM 213 CB LYS A 15 5.786 3.491 -4.176 1.00 1.00 C ATOM 214 CG LYS A 15 6.643 2.500 -4.941 1.00 1.00 C ATOM 215 CD LYS A 15 5.835 1.281 -5.315 1.00 1.00 C ATOM 216 CE LYS A 15 6.617 0.327 -6.204 1.00 1.00 C ATOM 217 NZ LYS A 15 7.030 0.971 -7.481 1.00 1.00 N ATOM 0 H LYS A 15 3.738 4.794 -3.841 1.00 1.00 H new ATOM 0 HA LYS A 15 4.166 2.071 -4.211 1.00 1.00 H new ATOM 0 HB2 LYS A 15 5.500 4.302 -4.846 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.383 3.933 -3.378 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.039 2.971 -5.841 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.498 2.204 -4.333 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.525 0.760 -4.409 1.00 1.00 H new ATOM 0 HD3 LYS A 15 4.926 1.593 -5.830 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.501 -0.023 -5.671 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.007 -0.550 -6.420 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.313 0.239 -8.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.233 1.516 -7.868 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.832 1.609 -7.305 1.00 1.00 H new ATOM 231 N GLU A 16 5.007 3.178 -1.232 1.00 1.00 N ATOM 232 CA GLU A 16 5.312 2.782 0.139 1.00 1.00 C ATOM 233 C GLU A 16 4.344 1.709 0.636 1.00 1.00 C ATOM 234 O GLU A 16 4.756 0.597 0.964 1.00 1.00 O ATOM 235 CB GLU A 16 5.257 4.000 1.066 1.00 1.00 C ATOM 236 CG GLU A 16 6.508 4.860 1.014 1.00 1.00 C ATOM 237 CD GLU A 16 6.762 5.438 -0.365 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.040 6.379 -0.755 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.684 4.951 -1.053 1.00 1.00 O ATOM 0 H GLU A 16 4.947 4.187 -1.371 1.00 1.00 H new ATOM 0 HA GLU A 16 6.319 2.364 0.149 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.395 4.611 0.799 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.102 3.660 2.090 1.00 1.00 H new ATOM 0 HG2 GLU A 16 6.415 5.674 1.733 1.00 1.00 H new ATOM 0 HG3 GLU A 16 7.368 4.263 1.318 1.00 1.00 H new ATOM 246 N CYS A 17 3.059 2.048 0.694 1.00 1.00 N ATOM 247 CA CYS A 17 2.044 1.105 1.157 1.00 1.00 C ATOM 248 C CYS A 17 1.901 -0.071 0.202 1.00 1.00 C ATOM 249 O CYS A 17 1.764 -1.215 0.630 1.00 1.00 O ATOM 250 CB CYS A 17 0.695 1.803 1.312 1.00 1.00 C ATOM 251 SG CYS A 17 -0.145 1.432 2.888 1.00 1.00 S ATOM 0 H CYS A 17 2.697 2.964 0.428 1.00 1.00 H new ATOM 0 HA CYS A 17 2.369 0.726 2.126 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.842 2.880 1.234 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.047 1.509 0.487 1.00 1.00 H new ATOM 256 N GLU A 18 1.928 0.215 -1.095 1.00 1.00 N ATOM 257 CA GLU A 18 1.799 -0.820 -2.104 1.00 1.00 C ATOM 258 C GLU A 18 2.821 -1.924 -1.875 1.00 1.00 C ATOM 259 O GLU A 18 2.479 -3.102 -1.785 1.00 1.00 O ATOM 260 CB GLU A 18 1.993 -0.212 -3.488 1.00 1.00 C ATOM 261 CG GLU A 18 0.724 0.376 -4.077 1.00 1.00 C ATOM 262 CD GLU A 18 0.291 -0.325 -5.351 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.023 -1.532 -5.289 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.265 0.335 -6.412 1.00 1.00 O ATOM 0 H GLU A 18 2.038 1.158 -1.469 1.00 1.00 H new ATOM 0 HA GLU A 18 0.802 -1.254 -2.034 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.752 0.568 -3.430 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.375 -0.979 -4.162 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.077 0.311 -3.341 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.881 1.434 -4.285 1.00 1.00 H new ATOM 271 N GLU A 19 4.078 -1.521 -1.778 1.00 1.00 N ATOM 272 CA GLU A 19 5.173 -2.458 -1.554 1.00 1.00 C ATOM 273 C GLU A 19 5.124 -3.031 -0.138 1.00 1.00 C ATOM 274 O GLU A 19 5.336 -4.225 0.067 1.00 1.00 O ATOM 275 CB GLU A 19 6.520 -1.772 -1.802 1.00 1.00 C ATOM 276 CG GLU A 19 6.931 -0.807 -0.700 1.00 1.00 C ATOM 277 CD GLU A 19 8.284 -0.171 -0.956 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.336 0.842 -1.685 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.292 -0.688 -0.427 1.00 1.00 O ATOM 0 H GLU A 19 4.369 -0.546 -1.851 1.00 1.00 H new ATOM 0 HA GLU A 19 5.062 -3.282 -2.258 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.291 -2.535 -1.910 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.473 -1.231 -2.747 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.178 -0.025 -0.608 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.957 -1.338 0.252 1.00 1.00 H new ATOM 286 N ALA A 20 4.854 -2.166 0.835 1.00 1.00 N ATOM 287 CA ALA A 20 4.789 -2.582 2.233 1.00 1.00 C ATOM 288 C ALA A 20 3.543 -3.410 2.522 1.00 1.00 C ATOM 289 O ALA A 20 3.428 -4.012 3.591 1.00 1.00 O ATOM 290 CB ALA A 20 4.844 -1.369 3.150 1.00 1.00 C ATOM 0 H ALA A 20 4.677 -1.173 0.682 1.00 1.00 H new ATOM 0 HA ALA A 20 5.655 -3.215 2.427 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.795 -1.696 4.189 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.776 -0.829 2.983 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.001 -0.712 2.936 1.00 1.00 H new ATOM 296 N CYS A 21 2.620 -3.452 1.572 1.00 1.00 N ATOM 297 CA CYS A 21 1.398 -4.229 1.744 1.00 1.00 C ATOM 298 C CYS A 21 1.744 -5.681 2.041 1.00 1.00 C ATOM 299 O CYS A 21 1.150 -6.313 2.914 1.00 1.00 O ATOM 300 CB CYS A 21 0.526 -4.147 0.493 1.00 1.00 C ATOM 301 SG CYS A 21 -1.038 -5.074 0.619 1.00 1.00 S ATOM 0 H CYS A 21 2.691 -2.962 0.680 1.00 1.00 H new ATOM 0 HA CYS A 21 0.839 -3.814 2.583 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.301 -3.101 0.287 1.00 1.00 H new ATOM 0 HB3 CYS A 21 1.093 -4.524 -0.358 1.00 1.00 H new ATOM 306 N LYS A 22 2.723 -6.193 1.306 1.00 1.00 N ATOM 307 CA LYS A 22 3.179 -7.555 1.473 1.00 1.00 C ATOM 308 C LYS A 22 3.886 -7.734 2.812 1.00 1.00 C ATOM 309 O LYS A 22 3.949 -8.841 3.348 1.00 1.00 O ATOM 310 CB LYS A 22 4.117 -7.916 0.327 1.00 1.00 C ATOM 311 CG LYS A 22 5.406 -7.110 0.315 1.00 1.00 C ATOM 312 CD LYS A 22 6.627 -8.009 0.193 1.00 1.00 C ATOM 313 CE LYS A 22 7.046 -8.572 1.542 1.00 1.00 C ATOM 314 NZ LYS A 22 8.318 -7.967 2.026 1.00 1.00 N ATOM 0 H LYS A 22 3.218 -5.673 0.581 1.00 1.00 H new ATOM 0 HA LYS A 22 2.315 -8.220 1.461 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.362 -8.976 0.390 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.596 -7.765 -0.618 1.00 1.00 H new ATOM 0 HG2 LYS A 22 5.388 -6.405 -0.516 1.00 1.00 H new ATOM 0 HG3 LYS A 22 5.477 -6.522 1.230 1.00 1.00 H new ATOM 0 HD2 LYS A 22 6.409 -8.828 -0.492 1.00 1.00 H new ATOM 0 HD3 LYS A 22 7.453 -7.444 -0.239 1.00 1.00 H new ATOM 0 HE2 LYS A 22 6.257 -8.391 2.272 1.00 1.00 H new ATOM 0 HE3 LYS A 22 7.165 -9.653 1.463 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 8.569 -8.377 2.948 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 9.077 -8.162 1.342 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 8.197 -6.939 2.126 1.00 1.00 H new ATOM 328 N HIS A 23 4.417 -6.639 3.346 1.00 1.00 N ATOM 329 CA HIS A 23 5.120 -6.673 4.626 1.00 1.00 C ATOM 330 C HIS A 23 4.263 -7.336 5.703 1.00 1.00 C ATOM 331 O HIS A 23 3.034 -7.248 5.671 1.00 1.00 O ATOM 332 CB HIS A 23 5.501 -5.255 5.059 1.00 1.00 C ATOM 333 CG HIS A 23 6.853 -5.167 5.695 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.031 -5.746 5.358 1.00 1.00 N flip ATOM 335 CD2 HIS A 23 7.109 -4.409 6.819 1.00 1.00 C flip ATOM 336 CE1 HIS A 23 8.964 -5.331 6.276 1.00 1.00 C flip ATOM 337 NE2 HIS A 23 8.384 -4.524 7.145 1.00 1.00 N flip ATOM 0 H HIS A 23 4.375 -5.716 2.913 1.00 1.00 H new ATOM 0 HA HIS A 23 6.028 -7.263 4.498 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.474 -4.599 4.189 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.754 -4.885 5.761 1.00 1.00 H new ATOM 0 HD2 HIS A 23 6.380 -3.814 7.350 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.005 -5.619 6.286 1.00 1.00 H new ATOM 0 HE2 HIS A 23 8.842 -4.067 7.934 1.00 1.00 H new ATOM 346 N PRO A 24 4.900 -8.015 6.673 1.00 1.00 N ATOM 347 CA PRO A 24 4.199 -8.694 7.753 1.00 1.00 C ATOM 348 C PRO A 24 3.934 -7.777 8.940 1.00 1.00 C ATOM 349 O PRO A 24 3.961 -6.552 8.815 1.00 1.00 O ATOM 350 CB PRO A 24 5.182 -9.798 8.132 1.00 1.00 C ATOM 351 CG PRO A 24 6.527 -9.201 7.891 1.00 1.00 C ATOM 352 CD PRO A 24 6.359 -8.177 6.792 1.00 1.00 C ATOM 0 HA PRO A 24 3.213 -9.052 7.457 1.00 1.00 H new ATOM 0 HB2 PRO A 24 5.061 -10.096 9.173 1.00 1.00 H new ATOM 0 HB3 PRO A 24 5.030 -10.690 7.525 1.00 1.00 H new ATOM 0 HG2 PRO A 24 6.911 -8.735 8.798 1.00 1.00 H new ATOM 0 HG3 PRO A 24 7.244 -9.968 7.598 1.00 1.00 H new ATOM 0 HD2 PRO A 24 6.845 -7.235 7.047 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.800 -8.520 5.856 1.00 1.00 H new ATOM 360 N VAL A 25 3.673 -8.385 10.088 1.00 1.00 N ATOM 361 CA VAL A 25 3.394 -7.644 11.310 1.00 1.00 C ATOM 362 C VAL A 25 4.478 -6.608 11.594 1.00 1.00 C ATOM 363 O VAL A 25 4.183 -5.466 11.948 1.00 1.00 O ATOM 364 CB VAL A 25 3.270 -8.591 12.521 1.00 1.00 C ATOM 365 CG1 VAL A 25 4.575 -9.335 12.759 1.00 1.00 C ATOM 366 CG2 VAL A 25 2.852 -7.820 13.765 1.00 1.00 C ATOM 0 H VAL A 25 3.649 -9.399 10.199 1.00 1.00 H new ATOM 0 HA VAL A 25 2.445 -7.131 11.157 1.00 1.00 H new ATOM 0 HB VAL A 25 2.496 -9.327 12.301 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.465 -9.997 13.618 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.824 -9.924 11.876 1.00 1.00 H new ATOM 0 HG13 VAL A 25 5.372 -8.618 12.954 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.770 -8.506 14.608 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.598 -7.058 13.989 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.888 -7.343 13.590 1.00 1.00 H new ATOM 376 N GLU A 26 5.734 -7.016 11.438 1.00 1.00 N ATOM 377 CA GLU A 26 6.862 -6.125 11.676 1.00 1.00 C ATOM 378 C GLU A 26 7.154 -5.274 10.443 1.00 1.00 C ATOM 379 O GLU A 26 7.600 -5.843 9.425 1.00 1.00 O ATOM 380 CB GLU A 26 8.103 -6.934 12.058 1.00 1.00 C ATOM 381 CG GLU A 26 8.273 -7.118 13.557 1.00 1.00 C ATOM 382 CD GLU A 26 7.632 -8.394 14.062 1.00 1.00 C ATOM 383 OE1 GLU A 26 8.022 -9.483 13.591 1.00 1.00 O ATOM 384 OE2 GLU A 26 6.740 -8.307 14.932 1.00 1.00 O ATOM 385 OXT GLU A 26 6.934 -4.046 10.507 1.00 1.00 O ATOM 0 H GLU A 26 5.995 -7.958 11.148 1.00 1.00 H new ATOM 0 HA GLU A 26 6.601 -5.460 12.499 1.00 1.00 H new ATOM 0 HB2 GLU A 26 8.047 -7.914 11.584 1.00 1.00 H new ATOM 0 HB3 GLU A 26 8.987 -6.437 11.659 1.00 1.00 H new ATOM 0 HG2 GLU A 26 9.335 -7.128 13.800 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.835 -6.265 14.076 1.00 1.00 H new TER 392 GLU A 26