USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 208 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 8 TYR OH : rot 180:sc= 0.0685 USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= 0.111 F(o=-2.6!,f=0.18) USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.32 F(o=-1.5,f=-0.32) USER MOD Single : A 7 LYS NZ :NH3+ 130:sc= -0.0546 (180deg=-0.317) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.42) USER MOD Single : A 16 ASN :FLIP amide:sc=-0.00645 F(o=-0.71,f=-0.0065) USER MOD Single : A 17 LYS NZ :NH3+ 174:sc=-0.00127 (180deg=-0.0818) USER MOD Single : A 22 GLN : amide:sc= -0.0903 X(o=-0.09,f=-0.081) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -0.238 F(o=-1.1,f=-0.24) USER MOD Single : A 26 MET CE :methyl -110:sc= -1.12 (180deg=-1.89) USER MOD Single : A 28 SER OG : rot 159:sc= 0.0565 USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.469 5.637 -2.163 1.00 0.00 N ATOM 36 CA GLN A 4 -9.370 6.582 -2.049 1.00 0.00 C ATOM 37 C GLN A 4 -8.421 6.202 -0.916 1.00 0.00 C ATOM 38 O GLN A 4 -7.203 6.283 -1.068 1.00 0.00 O ATOM 39 CB GLN A 4 -9.911 7.995 -1.825 1.00 0.00 C ATOM 40 CG GLN A 4 -8.822 9.053 -1.701 1.00 0.00 C ATOM 41 CD GLN A 4 -9.368 10.416 -1.321 1.00 0.00 C ATOM 42 OE1 GLN A 4 -10.601 10.698 -1.716 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -8.684 11.208 -0.672 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.808 6.553 -2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.569 8.258 -2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.518 8.003 -0.920 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.097 8.735 -0.952 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.288 9.131 -2.648 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.739 10.951 -0.387 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.063 12.121 -0.419 1.00 0.00 H new ATOM 52 N GLN A 5 -8.978 5.775 0.215 1.00 0.00 N ATOM 53 CA GLN A 5 -8.152 5.409 1.366 1.00 0.00 C ATOM 54 C GLN A 5 -7.278 4.209 1.033 1.00 0.00 C ATOM 55 O GLN A 5 -6.161 4.074 1.538 1.00 0.00 O ATOM 56 CB GLN A 5 -8.999 5.117 2.615 1.00 0.00 C ATOM 57 CG GLN A 5 -9.703 3.766 2.602 1.00 0.00 C ATOM 58 CD GLN A 5 -10.445 3.470 3.894 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.932 3.969 5.010 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -11.467 2.781 3.891 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.983 5.674 0.360 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.516 6.265 1.593 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.356 5.169 3.494 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.748 5.901 2.721 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.407 3.738 1.771 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.968 2.981 2.424 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.832 2.414 3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.948 2.578 4.767 1.00 0.00 H new ATOM 69 N ALA A 6 -7.794 3.343 0.175 1.00 0.00 N ATOM 70 CA ALA A 6 -7.035 2.199 -0.301 1.00 0.00 C ATOM 71 C ALA A 6 -5.947 2.651 -1.258 1.00 0.00 C ATOM 72 O ALA A 6 -4.813 2.176 -1.192 1.00 0.00 O ATOM 73 CB ALA A 6 -7.948 1.184 -0.968 1.00 0.00 C ATOM 0 H ALA A 6 -8.738 3.412 -0.206 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.565 1.717 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.357 0.337 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.692 0.837 -0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.451 1.649 -1.816 1.00 0.00 H new ATOM 79 N LYS A 7 -6.292 3.593 -2.126 1.00 0.00 N ATOM 80 CA LYS A 7 -5.340 4.139 -3.080 1.00 0.00 C ATOM 81 C LYS A 7 -4.201 4.840 -2.343 1.00 0.00 C ATOM 82 O LYS A 7 -3.048 4.780 -2.766 1.00 0.00 O ATOM 83 CB LYS A 7 -6.041 5.106 -4.043 1.00 0.00 C ATOM 84 CG LYS A 7 -5.124 5.681 -5.111 1.00 0.00 C ATOM 85 CD LYS A 7 -4.609 4.592 -6.057 1.00 0.00 C ATOM 86 CE LYS A 7 -3.583 5.144 -7.046 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.376 5.667 -6.353 1.00 0.00 N ATOM 0 H LYS A 7 -7.227 3.995 -2.188 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.921 3.321 -3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.867 4.586 -4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.474 5.926 -3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.661 6.437 -5.684 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.280 6.181 -4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.158 3.788 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.446 4.159 -6.604 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.291 4.359 -7.743 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.038 5.940 -7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.523 5.268 -6.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.353 6.704 -6.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.407 5.395 -5.350 1.00 0.00 H new ATOM 101 N TYR A 8 -4.535 5.485 -1.227 1.00 0.00 N ATOM 102 CA TYR A 8 -3.540 6.136 -0.382 1.00 0.00 C ATOM 103 C TYR A 8 -2.608 5.100 0.240 1.00 0.00 C ATOM 104 O TYR A 8 -1.399 5.313 0.344 1.00 0.00 O ATOM 105 CB TYR A 8 -4.225 6.955 0.720 1.00 0.00 C ATOM 106 CG TYR A 8 -3.261 7.733 1.587 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.820 7.219 2.799 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.792 8.976 1.191 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.935 7.923 3.592 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.909 9.688 1.978 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.482 9.157 3.177 1.00 0.00 C ATOM 112 OH TYR A 8 -0.595 9.859 3.962 1.00 0.00 O ATOM 0 H TYR A 8 -5.493 5.570 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.950 6.809 -1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.928 7.649 0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.807 6.283 1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.175 6.253 3.127 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.123 9.394 0.252 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.600 7.509 4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.554 10.656 1.656 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.374 10.709 3.526 1.00 0.00 H new ATOM 122 N CYS A 9 -3.173 3.976 0.654 1.00 0.00 N ATOM 123 CA CYS A 9 -2.378 2.893 1.220 1.00 0.00 C ATOM 124 C CYS A 9 -1.403 2.367 0.169 1.00 0.00 C ATOM 125 O CYS A 9 -0.213 2.210 0.433 1.00 0.00 O ATOM 126 CB CYS A 9 -3.285 1.761 1.728 1.00 0.00 C ATOM 127 SG CYS A 9 -2.410 0.437 2.629 1.00 0.00 S ATOM 0 H CYS A 9 -4.175 3.789 0.610 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.813 3.278 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.045 2.188 2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.807 1.321 0.878 1.00 0.00 H new ATOM 132 N TYR A 10 -1.915 2.140 -1.036 1.00 0.00 N ATOM 133 CA TYR A 10 -1.099 1.642 -2.138 1.00 0.00 C ATOM 134 C TYR A 10 -0.098 2.684 -2.625 1.00 0.00 C ATOM 135 O TYR A 10 0.946 2.334 -3.168 1.00 0.00 O ATOM 136 CB TYR A 10 -1.977 1.198 -3.314 1.00 0.00 C ATOM 137 CG TYR A 10 -2.598 -0.165 -3.138 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.853 -1.309 -3.379 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.923 -0.314 -2.749 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.403 -2.562 -3.234 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.482 -1.566 -2.600 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.717 -2.689 -2.845 1.00 0.00 C ATOM 143 OH TYR A 10 -4.268 -3.942 -2.697 1.00 0.00 O ATOM 0 H TYR A 10 -2.895 2.294 -1.275 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.545 0.786 -1.753 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.771 1.931 -3.458 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.375 1.197 -4.223 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.822 -1.215 -3.686 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.524 0.563 -2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.806 -3.442 -3.425 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.513 -1.667 -2.293 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.203 -3.857 -2.417 1.00 0.00 H new ATOM 153 N GLU A 11 -0.414 3.959 -2.459 1.00 0.00 N ATOM 154 CA GLU A 11 0.482 5.005 -2.918 1.00 0.00 C ATOM 155 C GLU A 11 1.655 5.173 -1.948 1.00 0.00 C ATOM 156 O GLU A 11 2.802 5.286 -2.374 1.00 0.00 O ATOM 157 CB GLU A 11 -0.273 6.333 -3.122 1.00 0.00 C ATOM 158 CG GLU A 11 -0.538 7.116 -1.853 1.00 0.00 C ATOM 159 CD GLU A 11 -1.344 8.371 -2.103 1.00 0.00 C ATOM 160 OE1 GLU A 11 -2.570 8.265 -2.301 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.755 9.470 -2.105 1.00 0.00 O ATOM 0 H GLU A 11 -1.271 4.290 -2.016 1.00 0.00 H new ATOM 0 HA GLU A 11 0.886 4.708 -3.886 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.301 6.959 -3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.226 6.122 -3.607 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.070 6.482 -1.143 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.412 7.384 -1.391 1.00 0.00 H new ATOM 168 N GLN A 12 1.373 5.168 -0.650 1.00 0.00 N ATOM 169 CA GLN A 12 2.406 5.393 0.349 1.00 0.00 C ATOM 170 C GLN A 12 3.219 4.140 0.648 1.00 0.00 C ATOM 171 O GLN A 12 4.375 4.245 1.046 1.00 0.00 O ATOM 172 CB GLN A 12 1.792 5.936 1.642 1.00 0.00 C ATOM 173 CG GLN A 12 1.161 7.302 1.477 1.00 0.00 C ATOM 174 CD GLN A 12 2.157 8.444 1.583 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.408 8.190 1.240 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.801 9.549 1.987 1.00 0.00 N flip ATOM 0 H GLN A 12 0.440 5.011 -0.268 1.00 0.00 H new ATOM 0 HA GLN A 12 3.090 6.131 -0.070 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.037 5.236 2.000 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.565 5.991 2.408 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.666 7.350 0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.389 7.431 2.236 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.827 9.709 2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.480 10.306 2.066 1.00 0.00 H new ATOM 185 N CYS A 13 2.631 2.966 0.448 1.00 0.00 N ATOM 186 CA CYS A 13 3.281 1.713 0.835 1.00 0.00 C ATOM 187 C CYS A 13 4.657 1.572 0.180 1.00 0.00 C ATOM 188 O CYS A 13 5.659 1.359 0.867 1.00 0.00 O ATOM 189 CB CYS A 13 2.388 0.510 0.483 1.00 0.00 C ATOM 190 SG CYS A 13 2.102 0.278 -1.300 1.00 0.00 S ATOM 0 H CYS A 13 1.711 2.852 0.023 1.00 0.00 H new ATOM 0 HA CYS A 13 3.428 1.734 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.844 -0.395 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.425 0.631 0.980 1.00 0.00 H new ATOM 195 N ASN A 14 4.715 1.710 -1.139 1.00 0.00 N ATOM 196 CA ASN A 14 5.986 1.619 -1.854 1.00 0.00 C ATOM 197 C ASN A 14 6.859 2.841 -1.594 1.00 0.00 C ATOM 198 O ASN A 14 8.085 2.749 -1.626 1.00 0.00 O ATOM 199 CB ASN A 14 5.764 1.431 -3.363 1.00 0.00 C ATOM 200 CG ASN A 14 4.817 2.460 -3.975 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.618 2.211 -4.080 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.327 3.623 -4.373 1.00 0.00 N ATOM 0 H ASN A 14 3.904 1.884 -1.733 1.00 0.00 H new ATOM 0 HA ASN A 14 6.508 0.741 -1.473 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.726 1.487 -3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.366 0.432 -3.541 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.719 4.335 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.326 3.802 -4.274 1.00 0.00 H new ATOM 209 N VAL A 15 6.228 3.980 -1.333 1.00 0.00 N ATOM 210 CA VAL A 15 6.960 5.206 -1.044 1.00 0.00 C ATOM 211 C VAL A 15 7.709 5.080 0.279 1.00 0.00 C ATOM 212 O VAL A 15 8.848 5.536 0.400 1.00 0.00 O ATOM 213 CB VAL A 15 6.033 6.445 -1.000 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.786 7.674 -0.505 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.437 6.719 -2.375 1.00 0.00 C ATOM 0 H VAL A 15 5.213 4.079 -1.316 1.00 0.00 H new ATOM 0 HA VAL A 15 7.672 5.350 -1.857 1.00 0.00 H new ATOM 0 HB VAL A 15 5.224 6.231 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.111 8.530 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.167 7.487 0.499 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.619 7.885 -1.176 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.789 7.594 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.239 6.904 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.856 5.855 -2.698 1.00 0.00 H new ATOM 225 N ASN A 16 7.074 4.455 1.267 1.00 0.00 N ATOM 226 CA ASN A 16 7.723 4.248 2.553 1.00 0.00 C ATOM 227 C ASN A 16 8.870 3.262 2.383 1.00 0.00 C ATOM 228 O ASN A 16 10.031 3.667 2.326 1.00 0.00 O ATOM 229 CB ASN A 16 6.732 3.706 3.597 1.00 0.00 C ATOM 230 CG ASN A 16 5.557 4.629 3.862 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.788 5.927 3.815 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.447 4.170 4.129 1.00 0.00 N flip ATOM 0 H ASN A 16 6.124 4.089 1.202 1.00 0.00 H new ATOM 0 HA ASN A 16 8.100 5.208 2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.355 2.741 3.260 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.263 3.531 4.533 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.306 3.160 4.156 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.668 4.799 4.323 1.00 0.00 H new ATOM 239 N LYS A 17 8.526 1.975 2.264 1.00 0.00 N ATOM 240 CA LYS A 17 9.472 0.931 1.879 1.00 0.00 C ATOM 241 C LYS A 17 8.793 -0.451 1.931 1.00 0.00 C ATOM 242 O LYS A 17 8.906 -1.173 2.921 1.00 0.00 O ATOM 243 CB LYS A 17 10.749 0.943 2.766 1.00 0.00 C ATOM 244 CG LYS A 17 10.541 0.610 4.249 1.00 0.00 C ATOM 245 CD LYS A 17 9.779 1.705 4.998 1.00 0.00 C ATOM 246 CE LYS A 17 9.467 1.285 6.427 1.00 0.00 C ATOM 247 NZ LYS A 17 10.700 1.074 7.227 1.00 0.00 N ATOM 0 H LYS A 17 7.581 1.631 2.433 1.00 0.00 H new ATOM 0 HA LYS A 17 9.787 1.137 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.462 0.231 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.206 1.930 2.696 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.995 -0.330 4.333 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.511 0.459 4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.370 2.621 5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.851 1.930 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.852 2.049 6.903 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.881 0.366 6.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.444 0.889 8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.225 0.261 6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.296 1.925 7.177 1.00 0.00 H new ATOM 261 N VAL A 18 8.089 -0.843 0.871 1.00 0.00 N ATOM 262 CA VAL A 18 7.510 -2.185 0.828 1.00 0.00 C ATOM 263 C VAL A 18 7.456 -2.686 -0.616 1.00 0.00 C ATOM 264 O VAL A 18 7.198 -1.913 -1.544 1.00 0.00 O ATOM 265 CB VAL A 18 6.070 -2.275 1.448 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.896 -1.361 2.660 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.002 -2.004 0.404 1.00 0.00 C ATOM 0 H VAL A 18 7.908 -0.267 0.049 1.00 0.00 H new ATOM 0 HA VAL A 18 8.162 -2.810 1.438 1.00 0.00 H new ATOM 0 HB VAL A 18 5.948 -3.298 1.803 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.883 -1.462 3.050 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.612 -1.641 3.433 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.069 -0.326 2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.017 -2.074 0.865 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.140 -1.004 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.081 -2.739 -0.397 1.00 0.00 H new ATOM 277 N PRO A 19 7.748 -3.975 -0.829 1.00 0.00 N ATOM 278 CA PRO A 19 7.520 -4.639 -2.112 1.00 0.00 C ATOM 279 C PRO A 19 6.025 -4.742 -2.417 1.00 0.00 C ATOM 280 O PRO A 19 5.213 -4.725 -1.486 1.00 0.00 O ATOM 281 CB PRO A 19 8.119 -6.041 -1.922 1.00 0.00 C ATOM 282 CG PRO A 19 8.974 -5.946 -0.704 1.00 0.00 C ATOM 283 CD PRO A 19 8.356 -4.877 0.153 1.00 0.00 C ATOM 0 HA PRO A 19 7.968 -4.094 -2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.336 -6.789 -1.795 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.706 -6.339 -2.791 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.008 -6.899 -0.176 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.001 -5.691 -0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.614 -5.288 0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.102 -4.366 0.762 1.00 0.00 H new ATOM 291 N PHE A 20 5.648 -4.832 -3.689 1.00 0.00 N ATOM 292 CA PHE A 20 4.231 -4.840 -4.059 1.00 0.00 C ATOM 293 C PHE A 20 3.456 -5.913 -3.293 1.00 0.00 C ATOM 294 O PHE A 20 2.359 -5.649 -2.795 1.00 0.00 O ATOM 295 CB PHE A 20 4.039 -5.041 -5.566 1.00 0.00 C ATOM 296 CG PHE A 20 2.603 -4.903 -5.989 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.067 -3.653 -6.248 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.787 -6.018 -6.111 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.744 -3.516 -6.621 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.464 -5.886 -6.485 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.058 -4.634 -6.742 1.00 0.00 C ATOM 0 H PHE A 20 6.294 -4.900 -4.476 1.00 0.00 H new ATOM 0 HA PHE A 20 3.834 -3.862 -3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.645 -4.313 -6.106 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.403 -6.029 -5.846 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.690 -2.775 -6.157 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.190 -7.000 -5.911 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.337 -2.535 -6.818 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.162 -6.762 -6.576 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.092 -4.529 -7.037 1.00 0.00 H new ATOM 311 N ASP A 21 4.034 -7.108 -3.179 1.00 0.00 N ATOM 312 CA ASP A 21 3.374 -8.213 -2.480 1.00 0.00 C ATOM 313 C ASP A 21 3.055 -7.816 -1.041 1.00 0.00 C ATOM 314 O ASP A 21 1.982 -8.125 -0.525 1.00 0.00 O ATOM 315 CB ASP A 21 4.239 -9.483 -2.492 1.00 0.00 C ATOM 316 CG ASP A 21 5.462 -9.387 -1.600 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.450 -9.982 -0.501 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.439 -8.721 -1.989 1.00 0.00 O ATOM 0 H ASP A 21 4.953 -7.336 -3.559 1.00 0.00 H new ATOM 0 HA ASP A 21 2.446 -8.430 -3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.632 -10.330 -2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.559 -9.686 -3.514 1.00 0.00 H new ATOM 323 N GLN A 22 3.983 -7.106 -0.408 1.00 0.00 N ATOM 324 CA GLN A 22 3.779 -6.615 0.945 1.00 0.00 C ATOM 325 C GLN A 22 2.671 -5.568 0.970 1.00 0.00 C ATOM 326 O GLN A 22 1.846 -5.543 1.887 1.00 0.00 O ATOM 327 CB GLN A 22 5.073 -6.020 1.498 1.00 0.00 C ATOM 328 CG GLN A 22 4.949 -5.572 2.941 1.00 0.00 C ATOM 329 CD GLN A 22 4.697 -6.727 3.884 1.00 0.00 C ATOM 330 OE1 GLN A 22 5.632 -7.342 4.399 1.00 0.00 O ATOM 331 NE2 GLN A 22 3.432 -7.029 4.120 1.00 0.00 N ATOM 0 H GLN A 22 4.885 -6.859 -0.814 1.00 0.00 H new ATOM 0 HA GLN A 22 3.483 -7.455 1.573 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.869 -6.760 1.420 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.367 -5.169 0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.862 -5.057 3.238 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.135 -4.853 3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.688 -6.494 3.673 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.200 -7.797 4.750 1.00 0.00 H new ATOM 340 N CYS A 23 2.652 -4.710 -0.045 1.00 0.00 N ATOM 341 CA CYS A 23 1.616 -3.684 -0.157 1.00 0.00 C ATOM 342 C CYS A 23 0.255 -4.345 -0.312 1.00 0.00 C ATOM 343 O CYS A 23 -0.735 -3.917 0.286 1.00 0.00 O ATOM 344 CB CYS A 23 1.879 -2.744 -1.347 1.00 0.00 C ATOM 345 SG CYS A 23 0.803 -1.276 -1.382 1.00 0.00 S ATOM 0 H CYS A 23 3.338 -4.703 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 23 1.634 -3.085 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.919 -2.419 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.746 -3.302 -2.274 1.00 0.00 H new ATOM 350 N TYR A 24 0.222 -5.409 -1.098 1.00 0.00 N ATOM 351 CA TYR A 24 -0.998 -6.157 -1.328 1.00 0.00 C ATOM 352 C TYR A 24 -1.494 -6.797 -0.031 1.00 0.00 C ATOM 353 O TYR A 24 -2.693 -6.927 0.181 1.00 0.00 O ATOM 354 CB TYR A 24 -0.765 -7.232 -2.394 1.00 0.00 C ATOM 355 CG TYR A 24 -2.036 -7.882 -2.881 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.490 -9.067 -2.322 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.781 -7.306 -3.898 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.652 -9.661 -2.765 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.946 -7.893 -4.347 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.379 -9.071 -3.778 1.00 0.00 C ATOM 361 OH TYR A 24 -5.540 -9.663 -4.225 1.00 0.00 O ATOM 0 H TYR A 24 1.037 -5.775 -1.591 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.763 -5.467 -1.683 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.247 -6.785 -3.242 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.107 -7.999 -1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.925 -9.531 -1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.444 -6.383 -4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.992 -10.585 -2.321 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.516 -7.432 -5.140 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.930 -9.119 -4.941 1.00 0.00 H new ATOM 371 N GLN A 25 -0.577 -7.159 0.852 1.00 0.00 N ATOM 372 CA GLN A 25 -0.953 -7.865 2.072 1.00 0.00 C ATOM 373 C GLN A 25 -1.524 -6.905 3.110 1.00 0.00 C ATOM 374 O GLN A 25 -2.329 -7.294 3.956 1.00 0.00 O ATOM 375 CB GLN A 25 0.238 -8.631 2.660 1.00 0.00 C ATOM 376 CG GLN A 25 0.624 -9.879 1.856 1.00 0.00 C ATOM 377 CD GLN A 25 -0.518 -10.873 1.723 1.00 0.00 C ATOM 378 OE1 GLN A 25 -1.387 -10.935 2.721 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 -0.611 -11.592 0.728 1.00 0.00 N flip ATOM 0 H GLN A 25 0.422 -6.980 0.752 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.727 -8.585 1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.098 -7.963 2.713 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.000 -8.927 3.682 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.954 -9.577 0.862 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.471 -10.368 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.077 -11.517 -0.022 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.376 -12.263 0.653 1.00 0.00 H new ATOM 388 N MET A 26 -1.109 -5.653 3.047 1.00 0.00 N ATOM 389 CA MET A 26 -1.609 -4.649 3.971 1.00 0.00 C ATOM 390 C MET A 26 -2.849 -3.946 3.421 1.00 0.00 C ATOM 391 O MET A 26 -3.867 -3.837 4.106 1.00 0.00 O ATOM 392 CB MET A 26 -0.509 -3.625 4.275 1.00 0.00 C ATOM 393 CG MET A 26 -1.000 -2.374 4.998 1.00 0.00 C ATOM 394 SD MET A 26 0.328 -1.193 5.334 1.00 0.00 S ATOM 395 CE MET A 26 0.970 -0.885 3.687 1.00 0.00 C ATOM 0 H MET A 26 -0.430 -5.307 2.369 1.00 0.00 H new ATOM 0 HA MET A 26 -1.898 -5.154 4.893 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.259 -4.104 4.882 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.036 -3.328 3.339 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.768 -1.889 4.395 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.469 -2.664 5.938 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.960 -1.331 3.593 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.302 -1.326 2.948 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.039 0.190 3.518 1.00 0.00 H new ATOM 405 N CYS A 27 -2.769 -3.483 2.181 1.00 0.00 N ATOM 406 CA CYS A 27 -3.805 -2.618 1.625 1.00 0.00 C ATOM 407 C CYS A 27 -4.973 -3.396 1.010 1.00 0.00 C ATOM 408 O CYS A 27 -6.085 -2.874 0.931 1.00 0.00 O ATOM 409 CB CYS A 27 -3.197 -1.678 0.583 1.00 0.00 C ATOM 410 SG CYS A 27 -1.715 -0.793 1.168 1.00 0.00 S ATOM 0 H CYS A 27 -2.001 -3.690 1.542 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.213 -2.043 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.938 -2.254 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.949 -0.949 0.282 1.00 0.00 H new ATOM 415 N SER A 28 -4.747 -4.633 0.571 1.00 0.00 N ATOM 416 CA SER A 28 -5.841 -5.405 -0.030 1.00 0.00 C ATOM 417 C SER A 28 -6.912 -5.769 1.011 1.00 0.00 C ATOM 418 O SER A 28 -8.086 -5.501 0.779 1.00 0.00 O ATOM 419 CB SER A 28 -5.350 -6.649 -0.792 1.00 0.00 C ATOM 420 OG SER A 28 -6.422 -7.309 -1.447 1.00 0.00 O ATOM 0 H SER A 28 -3.848 -5.113 0.615 1.00 0.00 H new ATOM 0 HA SER A 28 -6.302 -4.754 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.598 -6.356 -1.525 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.867 -7.336 -0.098 1.00 0.00 H new ATOM 0 HG SER A 28 -6.069 -7.864 -2.174 1.00 0.00 H new ATOM 426 N PRO A 29 -6.551 -6.361 2.180 1.00 0.00 N ATOM 427 CA PRO A 29 -7.530 -6.645 3.247 1.00 0.00 C ATOM 428 C PRO A 29 -8.265 -5.389 3.731 1.00 0.00 C ATOM 429 O PRO A 29 -9.307 -5.475 4.383 1.00 0.00 O ATOM 430 CB PRO A 29 -6.677 -7.228 4.375 1.00 0.00 C ATOM 431 CG PRO A 29 -5.497 -7.808 3.676 1.00 0.00 C ATOM 432 CD PRO A 29 -5.207 -6.857 2.543 1.00 0.00 C ATOM 0 HA PRO A 29 -8.317 -7.313 2.897 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.380 -6.459 5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.222 -7.988 4.935 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.643 -7.893 4.348 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.712 -8.810 3.305 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.547 -6.047 2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.722 -7.360 1.707 1.00 0.00 H new ATOM 440 N LEU A 30 -7.710 -4.228 3.411 1.00 0.00 N ATOM 441 CA LEU A 30 -8.344 -2.954 3.725 1.00 0.00 C ATOM 442 C LEU A 30 -9.572 -2.781 2.838 1.00 0.00 C ATOM 443 O LEU A 30 -10.689 -2.601 3.323 1.00 0.00 O ATOM 444 CB LEU A 30 -7.338 -1.805 3.501 1.00 0.00 C ATOM 445 CG LEU A 30 -7.688 -0.434 4.115 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.563 0.555 3.848 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.995 0.122 3.563 1.00 0.00 C ATOM 0 H LEU A 30 -6.815 -4.142 2.930 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.656 -2.936 4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.373 -2.118 3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.211 -1.672 2.427 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.813 -0.579 5.188 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.817 1.521 4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.640 0.186 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.425 0.668 2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.202 1.088 4.023 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.911 0.245 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.808 -0.569 3.788 1.00 0.00 H new ATOM 459 N GLU A 31 -9.350 -2.852 1.537 1.00 0.00 N ATOM 460 CA GLU A 31 -10.413 -2.637 0.561 1.00 0.00 C ATOM 461 C GLU A 31 -11.256 -3.898 0.392 1.00 0.00 C ATOM 462 O GLU A 31 -12.473 -3.882 0.591 1.00 0.00 O ATOM 463 CB GLU A 31 -9.814 -2.218 -0.792 1.00 0.00 C ATOM 464 CG GLU A 31 -10.788 -1.489 -1.727 1.00 0.00 C ATOM 465 CD GLU A 31 -11.922 -2.363 -2.230 1.00 0.00 C ATOM 466 OE1 GLU A 31 -11.669 -3.244 -3.073 1.00 0.00 O ATOM 467 OE2 GLU A 31 -13.077 -2.147 -1.809 1.00 0.00 O ATOM 0 H GLU A 31 -8.439 -3.058 1.127 1.00 0.00 H new ATOM 0 HA GLU A 31 -11.058 -1.838 0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.955 -1.572 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.441 -3.108 -1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.208 -0.631 -1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.235 -1.100 -2.582 1.00 0.00 H new