USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.176 (180deg=-0.176) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 159:sc= 0.115 USER MOD Single : A 14 ASN : amide:sc= 0.721 K(o=0.72,f=-0.63) USER MOD Single : A 16 SER OG : rot -32:sc= 0.19 USER MOD Single : A 17 SER OG : rot 85:sc= 1.2 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.079 9.399 -0.235 1.00 0.00 N ATOM 2 CA GLY A 1 5.259 10.319 -1.005 1.00 0.00 C ATOM 3 C GLY A 1 4.878 9.771 -2.371 1.00 0.00 C ATOM 4 O GLY A 1 4.147 10.413 -3.121 1.00 0.00 O ATOM 0 H2 GLY A 1 6.308 9.825 0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.352 10.546 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.798 11.258 -1.133 1.00 0.00 H new ATOM 8 N SER A 2 5.378 8.589 -2.692 1.00 0.00 N ATOM 9 CA SER A 2 5.100 7.958 -3.969 1.00 0.00 C ATOM 10 C SER A 2 4.199 6.739 -3.792 1.00 0.00 C ATOM 11 O SER A 2 4.112 6.167 -2.699 1.00 0.00 O ATOM 12 CB SER A 2 6.414 7.555 -4.638 1.00 0.00 C ATOM 13 OG SER A 2 7.297 8.661 -4.725 1.00 0.00 O ATOM 0 H SER A 2 5.984 8.044 -2.079 1.00 0.00 H new ATOM 0 HA SER A 2 4.576 8.672 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.885 6.752 -4.070 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.214 7.165 -5.636 1.00 0.00 H new ATOM 0 HG SER A 2 8.132 8.380 -5.155 1.00 0.00 H new ATOM 19 N LEU A 3 3.533 6.341 -4.865 1.00 0.00 N ATOM 20 CA LEU A 3 2.652 5.186 -4.826 1.00 0.00 C ATOM 21 C LEU A 3 3.473 3.909 -4.693 1.00 0.00 C ATOM 22 O LEU A 3 4.384 3.658 -5.481 1.00 0.00 O ATOM 23 CB LEU A 3 1.784 5.125 -6.086 1.00 0.00 C ATOM 24 CG LEU A 3 0.819 6.299 -6.269 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.062 6.166 -7.581 1.00 0.00 C ATOM 26 CD2 LEU A 3 -0.153 6.378 -5.100 1.00 0.00 C ATOM 0 H LEU A 3 3.586 6.802 -5.774 1.00 0.00 H new ATOM 0 HA LEU A 3 1.996 5.280 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.438 5.074 -6.956 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.207 4.201 -6.066 1.00 0.00 H new ATOM 0 HG LEU A 3 1.400 7.221 -6.297 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.620 7.009 -7.695 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.770 6.157 -8.410 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.507 5.237 -7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.831 7.218 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.728 5.454 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.403 6.519 -4.173 1.00 0.00 H new ATOM 38 N CYS A 4 3.143 3.109 -3.698 1.00 0.00 N ATOM 39 CA CYS A 4 3.838 1.857 -3.458 1.00 0.00 C ATOM 40 C CYS A 4 3.261 0.773 -4.358 1.00 0.00 C ATOM 41 O CYS A 4 2.050 0.729 -4.583 1.00 0.00 O ATOM 42 CB CYS A 4 3.714 1.467 -1.983 1.00 0.00 C ATOM 43 SG CYS A 4 4.666 -0.007 -1.493 1.00 0.00 S ATOM 0 H CYS A 4 2.391 3.305 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 4 4.896 1.975 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.037 2.309 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.662 1.294 -1.756 1.00 0.00 H new ATOM 48 N GLY A 5 4.128 -0.086 -4.886 1.00 0.00 N ATOM 49 CA GLY A 5 3.691 -1.151 -5.775 1.00 0.00 C ATOM 50 C GLY A 5 3.005 -2.300 -5.054 1.00 0.00 C ATOM 51 O GLY A 5 3.307 -3.463 -5.311 1.00 0.00 O ATOM 0 H GLY A 5 5.133 -0.064 -4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.007 -0.737 -6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.554 -1.537 -6.318 1.00 0.00 H new ATOM 55 N ASP A 6 2.073 -1.973 -4.170 1.00 0.00 N ATOM 56 CA ASP A 6 1.323 -2.974 -3.424 1.00 0.00 C ATOM 57 C ASP A 6 -0.052 -2.416 -3.072 1.00 0.00 C ATOM 58 O ASP A 6 -0.286 -1.202 -3.182 1.00 0.00 O ATOM 59 CB ASP A 6 2.071 -3.402 -2.155 1.00 0.00 C ATOM 60 CG ASP A 6 1.532 -4.700 -1.568 1.00 0.00 C ATOM 61 OD1 ASP A 6 0.637 -5.315 -2.186 1.00 0.00 O ATOM 62 OD2 ASP A 6 2.018 -5.113 -0.494 1.00 0.00 O ATOM 0 H ASP A 6 1.816 -1.011 -3.950 1.00 0.00 H new ATOM 0 HA ASP A 6 1.207 -3.860 -4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.130 -3.523 -2.385 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.996 -2.611 -1.409 1.00 0.00 H new ATOM 67 N THR A 7 -0.957 -3.293 -2.666 1.00 0.00 N ATOM 68 CA THR A 7 -2.308 -2.893 -2.317 1.00 0.00 C ATOM 69 C THR A 7 -2.728 -3.432 -0.952 1.00 0.00 C ATOM 70 O THR A 7 -2.454 -4.580 -0.607 1.00 0.00 O ATOM 71 CB THR A 7 -3.314 -3.376 -3.374 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.182 -4.790 -3.570 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.109 -2.658 -4.699 1.00 0.00 C ATOM 0 H THR A 7 -0.777 -4.292 -2.570 1.00 0.00 H new ATOM 0 HA THR A 7 -2.309 -1.804 -2.278 1.00 0.00 H new ATOM 0 HB THR A 7 -4.316 -3.149 -3.010 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.005 -5.143 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.835 -3.021 -5.426 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.244 -1.586 -4.556 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.101 -2.852 -5.066 1.00 0.00 H new ATOM 81 N CYS A 8 -3.417 -2.598 -0.189 1.00 0.00 N ATOM 82 CA CYS A 8 -3.896 -2.984 1.134 1.00 0.00 C ATOM 83 C CYS A 8 -5.356 -3.417 1.091 1.00 0.00 C ATOM 84 O CYS A 8 -5.915 -3.808 2.112 1.00 0.00 O ATOM 85 CB CYS A 8 -3.747 -1.830 2.127 1.00 0.00 C ATOM 86 SG CYS A 8 -2.031 -1.455 2.603 1.00 0.00 S ATOM 0 H CYS A 8 -3.659 -1.646 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.286 -3.826 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.193 -0.935 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.316 -2.066 3.026 1.00 0.00 H new ATOM 91 N PHE A 9 -5.981 -3.328 -0.082 1.00 0.00 N ATOM 92 CA PHE A 9 -7.384 -3.699 -0.215 1.00 0.00 C ATOM 93 C PHE A 9 -7.580 -5.197 0.005 1.00 0.00 C ATOM 94 O PHE A 9 -8.655 -5.633 0.407 1.00 0.00 O ATOM 95 CB PHE A 9 -7.951 -3.241 -1.573 1.00 0.00 C ATOM 96 CG PHE A 9 -7.587 -4.091 -2.767 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.209 -5.311 -2.996 1.00 0.00 C ATOM 98 CD2 PHE A 9 -6.647 -3.647 -3.679 1.00 0.00 C ATOM 99 CE1 PHE A 9 -7.891 -6.073 -4.103 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.327 -4.403 -4.792 1.00 0.00 C ATOM 101 CZ PHE A 9 -6.949 -5.617 -5.003 1.00 0.00 C ATOM 0 H PHE A 9 -5.542 -3.005 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.946 -3.182 0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.038 -3.205 -1.496 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.611 -2.223 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.952 -5.669 -2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.157 -2.698 -3.520 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.378 -7.023 -4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.591 -4.044 -5.496 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.699 -6.209 -5.871 1.00 0.00 H new ATOM 111 N VAL A 10 -6.535 -5.978 -0.262 1.00 0.00 N ATOM 112 CA VAL A 10 -6.602 -7.423 -0.084 1.00 0.00 C ATOM 113 C VAL A 10 -6.663 -7.776 1.398 1.00 0.00 C ATOM 114 O VAL A 10 -7.630 -8.368 1.870 1.00 0.00 O ATOM 115 CB VAL A 10 -5.385 -8.129 -0.724 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.529 -9.643 -0.634 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.204 -7.692 -2.169 1.00 0.00 C ATOM 0 H VAL A 10 -5.636 -5.634 -0.601 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.508 -7.769 -0.582 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.495 -7.838 -0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.661 -10.119 -1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.597 -9.940 0.412 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.432 -9.954 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.342 -8.202 -2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.097 -7.946 -2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.044 -6.615 -2.206 1.00 0.00 H new ATOM 127 N LEU A 11 -5.622 -7.394 2.123 1.00 0.00 N ATOM 128 CA LEU A 11 -5.547 -7.649 3.556 1.00 0.00 C ATOM 129 C LEU A 11 -4.662 -6.599 4.213 1.00 0.00 C ATOM 130 O LEU A 11 -5.062 -5.928 5.163 1.00 0.00 O ATOM 131 CB LEU A 11 -4.999 -9.065 3.812 1.00 0.00 C ATOM 132 CG LEU A 11 -5.309 -9.675 5.190 1.00 0.00 C ATOM 133 CD1 LEU A 11 -4.482 -9.023 6.289 1.00 0.00 C ATOM 134 CD2 LEU A 11 -6.795 -9.558 5.503 1.00 0.00 C ATOM 0 H LEU A 11 -4.813 -6.904 1.741 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.545 -7.587 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.397 -9.730 3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.917 -9.042 3.683 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.039 -10.730 5.153 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.727 -9.479 7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.422 -9.166 6.080 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.704 -7.956 6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.996 -9.994 6.481 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.084 -8.507 5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.370 -10.089 4.744 1.00 0.00 H new ATOM 146 N GLY A 12 -3.455 -6.470 3.690 1.00 0.00 N ATOM 147 CA GLY A 12 -2.502 -5.517 4.212 1.00 0.00 C ATOM 148 C GLY A 12 -1.262 -5.471 3.352 1.00 0.00 C ATOM 149 O GLY A 12 -0.947 -6.452 2.678 1.00 0.00 O ATOM 0 H GLY A 12 -3.114 -7.018 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.957 -4.527 4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.232 -5.788 5.233 1.00 0.00 H new ATOM 153 N CYS A 13 -0.577 -4.338 3.356 1.00 0.00 N ATOM 154 CA CYS A 13 0.629 -4.168 2.554 1.00 0.00 C ATOM 155 C CYS A 13 1.733 -5.104 3.033 1.00 0.00 C ATOM 156 O CYS A 13 1.933 -5.275 4.239 1.00 0.00 O ATOM 157 CB CYS A 13 1.107 -2.719 2.620 1.00 0.00 C ATOM 158 SG CYS A 13 1.823 -2.113 1.062 1.00 0.00 S ATOM 0 H CYS A 13 -0.835 -3.519 3.907 1.00 0.00 H new ATOM 0 HA CYS A 13 0.390 -4.417 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.267 -2.081 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.851 -2.627 3.411 1.00 0.00 H new ATOM 163 N ASN A 14 2.437 -5.718 2.088 1.00 0.00 N ATOM 164 CA ASN A 14 3.508 -6.646 2.412 1.00 0.00 C ATOM 165 C ASN A 14 4.707 -5.901 2.997 1.00 0.00 C ATOM 166 O ASN A 14 5.316 -6.352 3.968 1.00 0.00 O ATOM 167 CB ASN A 14 3.908 -7.464 1.169 1.00 0.00 C ATOM 168 CG ASN A 14 4.960 -6.796 0.296 1.00 0.00 C ATOM 169 OD1 ASN A 14 6.162 -6.977 0.499 1.00 0.00 O ATOM 170 ND2 ASN A 14 4.519 -5.999 -0.664 1.00 0.00 N ATOM 0 H ASN A 14 2.282 -5.587 1.088 1.00 0.00 H new ATOM 0 HA ASN A 14 3.148 -7.343 3.169 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.283 -8.435 1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.018 -7.650 0.568 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.182 -5.510 -1.266 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.516 -5.874 -0.802 1.00 0.00 H new ATOM 177 N ASP A 15 5.033 -4.751 2.413 1.00 0.00 N ATOM 178 CA ASP A 15 6.148 -3.946 2.896 1.00 0.00 C ATOM 179 C ASP A 15 5.715 -3.125 4.100 1.00 0.00 C ATOM 180 O ASP A 15 4.770 -2.341 4.023 1.00 0.00 O ATOM 181 CB ASP A 15 6.693 -3.039 1.784 1.00 0.00 C ATOM 182 CG ASP A 15 7.734 -2.049 2.285 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.553 -2.415 3.153 1.00 0.00 O ATOM 184 OD2 ASP A 15 7.750 -0.900 1.796 1.00 0.00 O ATOM 0 H ASP A 15 4.543 -4.358 1.609 1.00 0.00 H new ATOM 0 HA ASP A 15 6.952 -4.616 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.133 -3.657 1.001 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.867 -2.491 1.331 1.00 0.00 H new ATOM 189 N SER A 16 6.414 -3.316 5.211 1.00 0.00 N ATOM 190 CA SER A 16 6.114 -2.608 6.449 1.00 0.00 C ATOM 191 C SER A 16 6.463 -1.126 6.336 1.00 0.00 C ATOM 192 O SER A 16 6.101 -0.326 7.200 1.00 0.00 O ATOM 193 CB SER A 16 6.878 -3.247 7.614 1.00 0.00 C ATOM 194 OG SER A 16 6.549 -2.631 8.849 1.00 0.00 O ATOM 0 H SER A 16 7.200 -3.962 5.280 1.00 0.00 H new ATOM 0 HA SER A 16 5.043 -2.686 6.637 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.646 -4.311 7.663 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.950 -3.162 7.438 1.00 0.00 H new ATOM 0 HG SER A 16 6.351 -1.683 8.699 1.00 0.00 H new ATOM 200 N SER A 17 7.169 -0.770 5.276 1.00 0.00 N ATOM 201 CA SER A 17 7.571 0.607 5.060 1.00 0.00 C ATOM 202 C SER A 17 6.486 1.369 4.296 1.00 0.00 C ATOM 203 O SER A 17 6.382 2.592 4.394 1.00 0.00 O ATOM 204 CB SER A 17 8.888 0.644 4.287 1.00 0.00 C ATOM 205 OG SER A 17 9.723 -0.444 4.650 1.00 0.00 O ATOM 0 H SER A 17 7.476 -1.418 4.551 1.00 0.00 H new ATOM 0 HA SER A 17 7.711 1.089 6.027 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.686 0.610 3.216 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.403 1.584 4.485 1.00 0.00 H new ATOM 0 HG SER A 17 9.477 -1.234 4.125 1.00 0.00 H new ATOM 211 N CYS A 18 5.670 0.641 3.541 1.00 0.00 N ATOM 212 CA CYS A 18 4.596 1.254 2.773 1.00 0.00 C ATOM 213 C CYS A 18 3.339 1.373 3.625 1.00 0.00 C ATOM 214 O CYS A 18 2.892 0.405 4.236 1.00 0.00 O ATOM 215 CB CYS A 18 4.303 0.442 1.505 1.00 0.00 C ATOM 216 SG CYS A 18 5.594 0.569 0.219 1.00 0.00 S ATOM 0 H CYS A 18 5.733 -0.373 3.446 1.00 0.00 H new ATOM 0 HA CYS A 18 4.915 2.253 2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.180 -0.606 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.354 0.775 1.085 1.00 0.00 H new ATOM 221 N SER A 19 2.774 2.571 3.667 1.00 0.00 N ATOM 222 CA SER A 19 1.576 2.817 4.444 1.00 0.00 C ATOM 223 C SER A 19 0.342 2.456 3.635 1.00 0.00 C ATOM 224 O SER A 19 0.336 2.570 2.409 1.00 0.00 O ATOM 225 CB SER A 19 1.518 4.279 4.870 1.00 0.00 C ATOM 226 OG SER A 19 2.789 4.726 5.312 1.00 0.00 O ATOM 0 H SER A 19 3.130 3.387 3.170 1.00 0.00 H new ATOM 0 HA SER A 19 1.603 2.193 5.337 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.182 4.893 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.787 4.401 5.669 1.00 0.00 H new ATOM 0 HG SER A 19 2.730 5.667 5.579 1.00 0.00 H new ATOM 232 N CYS A 20 -0.693 2.018 4.321 1.00 0.00 N ATOM 233 CA CYS A 20 -1.929 1.639 3.663 1.00 0.00 C ATOM 234 C CYS A 20 -2.742 2.859 3.252 1.00 0.00 C ATOM 235 O CYS A 20 -3.034 3.733 4.066 1.00 0.00 O ATOM 236 CB CYS A 20 -2.757 0.723 4.562 1.00 0.00 C ATOM 237 SG CYS A 20 -2.169 -0.999 4.577 1.00 0.00 S ATOM 0 H CYS A 20 -0.704 1.915 5.336 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.666 1.095 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.741 1.114 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.795 0.742 4.230 1.00 0.00 H new ATOM 242 N ASN A 21 -3.108 2.887 1.985 1.00 0.00 N ATOM 243 CA ASN A 21 -3.903 3.961 1.414 1.00 0.00 C ATOM 244 C ASN A 21 -4.793 3.341 0.356 1.00 0.00 C ATOM 245 O ASN A 21 -4.525 3.451 -0.840 1.00 0.00 O ATOM 246 CB ASN A 21 -3.008 5.046 0.807 1.00 0.00 C ATOM 247 CG ASN A 21 -3.750 6.346 0.542 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.716 6.389 -0.214 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.296 7.423 1.165 1.00 0.00 N ATOM 0 H ASN A 21 -2.860 2.159 1.315 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.501 4.445 2.186 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.174 5.241 1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.584 4.679 -0.127 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.752 8.324 1.023 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.491 7.351 1.787 1.00 0.00 H new ATOM 256 N TYR A 22 -5.811 2.624 0.838 1.00 0.00 N ATOM 257 CA TYR A 22 -6.754 1.891 -0.005 1.00 0.00 C ATOM 258 C TYR A 22 -7.070 2.618 -1.305 1.00 0.00 C ATOM 259 O TYR A 22 -7.305 3.824 -1.320 1.00 0.00 O ATOM 260 CB TYR A 22 -8.047 1.599 0.765 1.00 0.00 C ATOM 261 CG TYR A 22 -7.896 0.530 1.829 1.00 0.00 C ATOM 262 CD1 TYR A 22 -6.948 0.649 2.839 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.697 -0.605 1.815 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.805 -0.329 3.803 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.560 -1.587 2.777 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.612 -1.444 3.769 1.00 0.00 C ATOM 267 OH TYR A 22 -7.469 -2.418 4.726 1.00 0.00 O ATOM 0 H TYR A 22 -6.004 2.536 1.836 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.270 0.952 -0.273 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.395 2.519 1.234 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.818 1.290 0.059 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.312 1.522 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.439 -0.722 1.039 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.063 -0.220 4.580 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.192 -2.462 2.753 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.114 -3.137 4.560 1.00 0.00 H new ATOM 277 N PRO A 23 -7.056 1.878 -2.421 1.00 0.00 N ATOM 278 CA PRO A 23 -6.782 0.435 -2.425 1.00 0.00 C ATOM 279 C PRO A 23 -5.294 0.050 -2.349 1.00 0.00 C ATOM 280 O PRO A 23 -4.963 -1.040 -1.881 1.00 0.00 O ATOM 281 CB PRO A 23 -7.374 -0.011 -3.760 1.00 0.00 C ATOM 282 CG PRO A 23 -7.231 1.173 -4.656 1.00 0.00 C ATOM 283 CD PRO A 23 -7.337 2.392 -3.775 1.00 0.00 C ATOM 0 HA PRO A 23 -7.205 -0.039 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.843 -0.875 -4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.419 -0.301 -3.652 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.273 1.152 -5.176 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.009 1.178 -5.420 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.620 3.160 -4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.328 2.842 -3.834 1.00 0.00 H new ATOM 291 N ILE A 24 -4.413 0.911 -2.843 1.00 0.00 N ATOM 292 CA ILE A 24 -2.972 0.620 -2.867 1.00 0.00 C ATOM 293 C ILE A 24 -2.235 1.068 -1.599 1.00 0.00 C ATOM 294 O ILE A 24 -2.840 1.349 -0.566 1.00 0.00 O ATOM 295 CB ILE A 24 -2.289 1.276 -4.101 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.252 2.815 -3.991 1.00 0.00 C ATOM 297 CG2 ILE A 24 -2.992 0.852 -5.384 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.590 3.503 -4.189 1.00 0.00 C ATOM 0 H ILE A 24 -4.664 1.819 -3.234 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.900 -0.466 -2.926 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.257 0.926 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.863 3.085 -3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.549 3.201 -4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.503 1.319 -6.239 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.942 -0.232 -5.485 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.035 1.165 -5.348 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.462 4.581 -4.093 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.976 3.270 -5.181 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.294 3.153 -3.435 1.00 0.00 H new ATOM 310 N CYS A 25 -0.914 1.117 -1.701 1.00 0.00 N ATOM 311 CA CYS A 25 -0.053 1.536 -0.598 1.00 0.00 C ATOM 312 C CYS A 25 0.696 2.808 -0.990 1.00 0.00 C ATOM 313 O CYS A 25 0.840 3.103 -2.177 1.00 0.00 O ATOM 314 CB CYS A 25 0.969 0.452 -0.254 1.00 0.00 C ATOM 315 SG CYS A 25 0.270 -1.172 0.155 1.00 0.00 S ATOM 0 H CYS A 25 -0.407 0.868 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.683 1.716 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.648 0.335 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.567 0.795 0.590 1.00 0.00 H new ATOM 320 N VAL A 26 1.192 3.554 -0.007 1.00 0.00 N ATOM 321 CA VAL A 26 1.937 4.777 -0.282 1.00 0.00 C ATOM 322 C VAL A 26 3.191 4.852 0.583 1.00 0.00 C ATOM 323 O VAL A 26 3.149 4.567 1.779 1.00 0.00 O ATOM 324 CB VAL A 26 1.083 6.050 -0.057 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.009 6.175 -1.128 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.456 6.049 1.330 1.00 0.00 C ATOM 0 H VAL A 26 1.092 3.333 0.984 1.00 0.00 H new ATOM 0 HA VAL A 26 2.217 4.739 -1.335 1.00 0.00 H new ATOM 0 HB VAL A 26 1.744 6.914 -0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.579 7.076 -0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.479 6.236 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.644 5.303 -1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.138 6.953 1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.186 5.175 1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.242 6.018 2.085 1.00 0.00 H new ATOM 336 N LYS A 27 4.306 5.229 -0.026 1.00 0.00 N ATOM 337 CA LYS A 27 5.568 5.345 0.690 1.00 0.00 C ATOM 338 C LYS A 27 6.461 6.378 0.020 1.00 0.00 C ATOM 339 O LYS A 27 6.495 6.464 -1.206 1.00 0.00 O ATOM 340 CB LYS A 27 6.290 3.998 0.756 1.00 0.00 C ATOM 341 CG LYS A 27 7.582 4.052 1.555 1.00 0.00 C ATOM 342 CD LYS A 27 8.235 2.688 1.671 1.00 0.00 C ATOM 343 CE LYS A 27 8.699 2.158 0.329 1.00 0.00 C ATOM 344 NZ LYS A 27 9.248 0.782 0.448 1.00 0.00 N ATOM 0 H LYS A 27 4.362 5.460 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 27 5.348 5.667 1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.625 3.258 1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.510 3.661 -0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.274 4.746 1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.376 4.441 2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.087 2.751 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.528 1.985 2.112 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.864 2.159 -0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.461 2.821 -0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.767 0.539 -0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.893 0.735 1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.468 0.108 0.585 1.00 0.00 H new ATOM 358 N ASP A 28 7.178 7.151 0.834 1.00 0.00 N ATOM 359 CA ASP A 28 8.093 8.182 0.340 1.00 0.00 C ATOM 360 C ASP A 28 7.353 9.180 -0.549 1.00 0.00 C ATOM 361 O ASP A 28 7.915 9.728 -1.497 1.00 0.00 O ATOM 362 CB ASP A 28 9.259 7.546 -0.431 1.00 0.00 C ATOM 363 CG ASP A 28 9.995 6.496 0.384 1.00 0.00 C ATOM 364 OD1 ASP A 28 10.502 6.837 1.472 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.049 5.326 -0.058 1.00 0.00 O ATOM 0 H ASP A 28 7.142 7.082 1.851 1.00 0.00 H new ATOM 0 HA ASP A 28 8.496 8.717 1.200 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.879 7.090 -1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.960 8.325 -0.730 1.00 0.00 H new