USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 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 Single : A 4 GLN :FLIP amide:sc=-0.00335 F(o=-1.1,f=-0.0034) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.669 F(o=-1.8!,f=-0.67) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0621 (180deg=-0.311) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.0379 F(o=-1.4!,f=-0.038) USER MOD Single : A 14 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.2) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= -0.0969 (180deg=-0.516) USER MOD Single : A 22 GLN : amide:sc= -0.744 K(o=-0.74,f=-2.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.559 X(o=-0.56,f=-0.22) USER MOD Single : A 26 MET CE :methyl 132:sc= -0.897 (180deg=-1.3) USER MOD Single : A 28 SER OG : rot -90:sc= -2.23! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.213 5.845 -2.853 1.00 0.00 N ATOM 36 CA GLN A 4 -9.170 6.833 -2.625 1.00 0.00 C ATOM 37 C GLN A 4 -8.286 6.442 -1.445 1.00 0.00 C ATOM 38 O GLN A 4 -7.060 6.499 -1.534 1.00 0.00 O ATOM 39 CB GLN A 4 -9.785 8.214 -2.383 1.00 0.00 C ATOM 40 CG GLN A 4 -8.756 9.296 -2.076 1.00 0.00 C ATOM 41 CD GLN A 4 -9.381 10.650 -1.795 1.00 0.00 C ATOM 42 OE1 GLN A 4 -10.584 10.660 -1.237 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -8.777 11.687 -2.075 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.548 6.872 -3.519 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.356 8.507 -3.264 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.489 8.148 -1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.163 8.991 -1.214 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.071 9.387 -2.919 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.853 11.639 -2.504 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.201 12.593 -1.878 1.00 0.00 H new ATOM 52 N GLN A 5 -8.908 6.032 -0.346 1.00 0.00 N ATOM 53 CA GLN A 5 -8.153 5.707 0.859 1.00 0.00 C ATOM 54 C GLN A 5 -7.314 4.451 0.644 1.00 0.00 C ATOM 55 O GLN A 5 -6.233 4.305 1.217 1.00 0.00 O ATOM 56 CB GLN A 5 -9.070 5.537 2.077 1.00 0.00 C ATOM 57 CG GLN A 5 -9.752 4.180 2.168 1.00 0.00 C ATOM 58 CD GLN A 5 -10.554 4.008 3.445 1.00 0.00 C ATOM 59 OE1 GLN A 5 -10.107 4.631 4.527 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -11.566 3.307 3.459 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.918 5.918 -0.263 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.487 6.545 1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.484 5.697 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.835 6.313 2.051 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.412 4.052 1.310 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.998 3.395 2.110 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.878 2.844 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.093 3.189 4.324 1.00 0.00 H new ATOM 69 N ALA A 6 -7.817 3.552 -0.190 1.00 0.00 N ATOM 70 CA ALA A 6 -7.075 2.352 -0.543 1.00 0.00 C ATOM 71 C ALA A 6 -5.864 2.715 -1.385 1.00 0.00 C ATOM 72 O ALA A 6 -4.778 2.167 -1.193 1.00 0.00 O ATOM 73 CB ALA A 6 -7.957 1.349 -1.276 1.00 0.00 C ATOM 0 H ALA A 6 -8.732 3.631 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.736 1.880 0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.372 0.464 -1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.792 1.063 -0.637 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.339 1.801 -2.191 1.00 0.00 H new ATOM 79 N LYS A 7 -6.044 3.666 -2.297 1.00 0.00 N ATOM 80 CA LYS A 7 -4.949 4.124 -3.139 1.00 0.00 C ATOM 81 C LYS A 7 -3.860 4.758 -2.280 1.00 0.00 C ATOM 82 O LYS A 7 -2.675 4.615 -2.562 1.00 0.00 O ATOM 83 CB LYS A 7 -5.445 5.125 -4.192 1.00 0.00 C ATOM 84 CG LYS A 7 -4.367 5.554 -5.176 1.00 0.00 C ATOM 85 CD LYS A 7 -3.790 4.349 -5.927 1.00 0.00 C ATOM 86 CE LYS A 7 -2.740 4.768 -6.954 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.288 5.729 -7.947 1.00 0.00 N ATOM 0 H LYS A 7 -6.935 4.132 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.535 3.261 -3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.273 4.680 -4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.837 6.008 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.784 6.265 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.568 6.070 -4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.344 3.656 -5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.596 3.814 -6.429 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.891 5.220 -6.441 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.366 3.885 -7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.643 5.794 -8.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.220 5.400 -8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.385 6.666 -7.506 1.00 0.00 H new ATOM 101 N TYR A 8 -4.278 5.441 -1.220 1.00 0.00 N ATOM 102 CA TYR A 8 -3.347 6.050 -0.279 1.00 0.00 C ATOM 103 C TYR A 8 -2.482 4.982 0.385 1.00 0.00 C ATOM 104 O TYR A 8 -1.269 5.143 0.507 1.00 0.00 O ATOM 105 CB TYR A 8 -4.114 6.851 0.781 1.00 0.00 C ATOM 106 CG TYR A 8 -3.230 7.535 1.798 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.546 8.697 1.476 1.00 0.00 C ATOM 108 CD2 TYR A 8 -3.086 7.023 3.083 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.745 9.333 2.403 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.284 7.650 4.015 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.617 8.805 3.670 1.00 0.00 C ATOM 112 OH TYR A 8 -0.820 9.438 4.597 1.00 0.00 O ATOM 0 H TYR A 8 -5.261 5.587 -0.991 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.694 6.729 -0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.724 7.604 0.281 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.798 6.181 1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.641 9.112 0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.611 6.119 3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.221 10.239 2.137 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.180 7.238 5.008 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.839 8.938 5.440 1.00 0.00 H new ATOM 122 N CYS A 9 -3.113 3.886 0.793 1.00 0.00 N ATOM 123 CA CYS A 9 -2.400 2.787 1.445 1.00 0.00 C ATOM 124 C CYS A 9 -1.362 2.197 0.491 1.00 0.00 C ATOM 125 O CYS A 9 -0.204 2.001 0.860 1.00 0.00 O ATOM 126 CB CYS A 9 -3.389 1.703 1.910 1.00 0.00 C ATOM 127 SG CYS A 9 -2.665 0.418 2.992 1.00 0.00 S ATOM 0 H CYS A 9 -4.116 3.733 0.685 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.884 3.175 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.211 2.184 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.816 1.220 1.031 1.00 0.00 H new ATOM 132 N TYR A 10 -1.779 1.959 -0.749 1.00 0.00 N ATOM 133 CA TYR A 10 -0.897 1.393 -1.768 1.00 0.00 C ATOM 134 C TYR A 10 0.194 2.374 -2.182 1.00 0.00 C ATOM 135 O TYR A 10 1.327 1.974 -2.454 1.00 0.00 O ATOM 136 CB TYR A 10 -1.697 0.964 -3.003 1.00 0.00 C ATOM 137 CG TYR A 10 -2.406 -0.353 -2.832 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.727 -1.541 -3.042 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.744 -0.415 -2.468 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.356 -2.755 -2.895 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.382 -1.628 -2.318 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.683 -2.797 -2.534 1.00 0.00 C ATOM 143 OH TYR A 10 -4.313 -4.013 -2.386 1.00 0.00 O ATOM 0 H TYR A 10 -2.727 2.150 -1.075 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.420 0.519 -1.325 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.431 1.735 -3.236 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.023 0.897 -3.857 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.685 -1.514 -3.326 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.293 0.500 -2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.810 -3.672 -3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.423 -1.662 -2.033 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.247 -3.868 -2.127 1.00 0.00 H new ATOM 153 N GLU A 11 -0.144 3.653 -2.240 1.00 0.00 N ATOM 154 CA GLU A 11 0.811 4.663 -2.663 1.00 0.00 C ATOM 155 C GLU A 11 1.863 4.899 -1.579 1.00 0.00 C ATOM 156 O GLU A 11 3.047 5.035 -1.883 1.00 0.00 O ATOM 157 CB GLU A 11 0.089 5.965 -3.040 1.00 0.00 C ATOM 158 CG GLU A 11 0.988 7.009 -3.683 1.00 0.00 C ATOM 159 CD GLU A 11 0.191 8.093 -4.372 1.00 0.00 C ATOM 160 OE1 GLU A 11 0.072 8.050 -5.616 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.340 8.982 -3.678 1.00 0.00 O ATOM 0 H GLU A 11 -1.068 4.014 -2.001 1.00 0.00 H new ATOM 0 HA GLU A 11 1.328 4.301 -3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.726 5.731 -3.725 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.361 6.391 -2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.627 7.457 -2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.645 6.526 -4.406 1.00 0.00 H new ATOM 168 N GLN A 12 1.447 4.912 -0.311 1.00 0.00 N ATOM 169 CA GLN A 12 2.391 5.073 0.790 1.00 0.00 C ATOM 170 C GLN A 12 3.347 3.891 0.851 1.00 0.00 C ATOM 171 O GLN A 12 4.455 4.010 1.371 1.00 0.00 O ATOM 172 CB GLN A 12 1.669 5.240 2.131 1.00 0.00 C ATOM 173 CG GLN A 12 0.961 6.569 2.265 1.00 0.00 C ATOM 174 CD GLN A 12 1.919 7.743 2.360 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.100 7.507 2.911 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.597 8.853 1.945 1.00 0.00 N flip ATOM 0 H GLN A 12 0.473 4.814 -0.026 1.00 0.00 H new ATOM 0 HA GLN A 12 2.963 5.982 0.602 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.943 4.435 2.248 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.392 5.137 2.941 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.303 6.712 1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.329 6.550 3.153 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.677 8.994 1.527 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.249 9.634 2.019 1.00 0.00 H new ATOM 185 N CYS A 13 2.923 2.761 0.298 1.00 0.00 N ATOM 186 CA CYS A 13 3.762 1.574 0.263 1.00 0.00 C ATOM 187 C CYS A 13 5.065 1.839 -0.490 1.00 0.00 C ATOM 188 O CYS A 13 6.148 1.547 0.014 1.00 0.00 O ATOM 189 CB CYS A 13 3.015 0.397 -0.373 1.00 0.00 C ATOM 190 SG CYS A 13 1.772 -0.378 0.711 1.00 0.00 S ATOM 0 H CYS A 13 2.005 2.644 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 13 4.009 1.316 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.522 0.743 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.741 -0.359 -0.672 1.00 0.00 H new ATOM 195 N ASN A 14 4.970 2.406 -1.687 1.00 0.00 N ATOM 196 CA ASN A 14 6.161 2.692 -2.473 1.00 0.00 C ATOM 197 C ASN A 14 6.832 3.973 -1.999 1.00 0.00 C ATOM 198 O ASN A 14 8.049 4.128 -2.128 1.00 0.00 O ATOM 199 CB ASN A 14 5.831 2.773 -3.968 1.00 0.00 C ATOM 200 CG ASN A 14 4.718 3.766 -4.287 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.552 3.386 -4.368 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.054 5.040 -4.469 1.00 0.00 N ATOM 0 H ASN A 14 4.091 2.674 -2.129 1.00 0.00 H new ATOM 0 HA ASN A 14 6.860 1.869 -2.327 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.729 3.056 -4.516 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.539 1.784 -4.323 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.335 5.732 -4.682 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.030 5.325 -4.395 1.00 0.00 H new ATOM 209 N VAL A 15 6.041 4.892 -1.452 1.00 0.00 N ATOM 210 CA VAL A 15 6.584 6.122 -0.899 1.00 0.00 C ATOM 211 C VAL A 15 7.522 5.808 0.259 1.00 0.00 C ATOM 212 O VAL A 15 8.666 6.267 0.273 1.00 0.00 O ATOM 213 CB VAL A 15 5.481 7.095 -0.414 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.098 8.293 0.300 1.00 0.00 C ATOM 215 CG2 VAL A 15 4.622 7.576 -1.578 1.00 0.00 C ATOM 0 H VAL A 15 5.027 4.806 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 15 7.130 6.614 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 15 4.845 6.552 0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.307 8.965 0.633 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.669 7.948 1.162 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.760 8.823 -0.385 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.856 8.258 -1.208 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.249 8.094 -2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.146 6.720 -2.056 1.00 0.00 H new ATOM 225 N ASN A 16 7.057 5.004 1.215 1.00 0.00 N ATOM 226 CA ASN A 16 7.878 4.700 2.379 1.00 0.00 C ATOM 227 C ASN A 16 8.963 3.696 2.006 1.00 0.00 C ATOM 228 O ASN A 16 10.105 4.092 1.764 1.00 0.00 O ATOM 229 CB ASN A 16 7.013 4.143 3.521 1.00 0.00 C ATOM 230 CG ASN A 16 5.928 5.104 3.975 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.208 6.395 3.921 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.842 4.686 4.379 1.00 0.00 N flip ATOM 0 H ASN A 16 6.138 4.562 1.206 1.00 0.00 H new ATOM 0 HA ASN A 16 8.349 5.622 2.721 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.551 3.211 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.654 3.902 4.369 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.660 3.683 4.407 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.125 5.343 4.685 1.00 0.00 H new ATOM 239 N LYS A 17 8.594 2.412 1.920 1.00 0.00 N ATOM 240 CA LYS A 17 9.442 1.378 1.327 1.00 0.00 C ATOM 241 C LYS A 17 8.842 -0.013 1.561 1.00 0.00 C ATOM 242 O LYS A 17 9.192 -0.671 2.543 1.00 0.00 O ATOM 243 CB LYS A 17 10.865 1.400 1.892 1.00 0.00 C ATOM 244 CG LYS A 17 11.826 0.515 1.110 1.00 0.00 C ATOM 245 CD LYS A 17 13.230 0.576 1.694 1.00 0.00 C ATOM 246 CE LYS A 17 14.152 -0.428 1.022 1.00 0.00 C ATOM 247 NZ LYS A 17 13.659 -1.822 1.175 1.00 0.00 N ATOM 0 H LYS A 17 7.698 2.063 2.261 1.00 0.00 H new ATOM 0 HA LYS A 17 9.490 1.592 0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.237 2.425 1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.843 1.074 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.468 -0.515 1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.849 0.831 0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.633 1.581 1.572 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.190 0.376 2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.239 -0.188 -0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.151 -0.347 1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.447 -2.486 1.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.265 -1.948 2.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.920 -2.008 0.468 1.00 0.00 H new ATOM 261 N VAL A 18 7.947 -0.479 0.695 1.00 0.00 N ATOM 262 CA VAL A 18 7.453 -1.852 0.818 1.00 0.00 C ATOM 263 C VAL A 18 7.200 -2.445 -0.570 1.00 0.00 C ATOM 264 O VAL A 18 6.749 -1.745 -1.483 1.00 0.00 O ATOM 265 CB VAL A 18 6.158 -1.969 1.700 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.892 -0.696 2.498 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.945 -2.351 0.862 1.00 0.00 C ATOM 0 H VAL A 18 7.556 0.055 -0.081 1.00 0.00 H new ATOM 0 HA VAL A 18 8.230 -2.419 1.330 1.00 0.00 H new ATOM 0 HB VAL A 18 6.337 -2.770 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.987 -0.822 3.093 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.736 -0.498 3.158 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.762 0.142 1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.067 -2.423 1.504 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.775 -1.591 0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.123 -3.313 0.382 1.00 0.00 H new ATOM 277 N PRO A 19 7.538 -3.734 -0.757 1.00 0.00 N ATOM 278 CA PRO A 19 7.226 -4.471 -1.988 1.00 0.00 C ATOM 279 C PRO A 19 5.718 -4.550 -2.212 1.00 0.00 C ATOM 280 O PRO A 19 4.947 -4.672 -1.259 1.00 0.00 O ATOM 281 CB PRO A 19 7.791 -5.874 -1.731 1.00 0.00 C ATOM 282 CG PRO A 19 8.761 -5.716 -0.612 1.00 0.00 C ATOM 283 CD PRO A 19 8.261 -4.564 0.215 1.00 0.00 C ATOM 0 HA PRO A 19 7.645 -3.993 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.998 -6.574 -1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.280 -6.269 -2.621 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.820 -6.627 -0.016 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.764 -5.517 -0.991 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.608 -4.901 1.020 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.082 -4.017 0.679 1.00 0.00 H new ATOM 291 N PHE A 20 5.299 -4.493 -3.474 1.00 0.00 N ATOM 292 CA PHE A 20 3.879 -4.465 -3.811 1.00 0.00 C ATOM 293 C PHE A 20 3.158 -5.719 -3.323 1.00 0.00 C ATOM 294 O PHE A 20 2.011 -5.643 -2.887 1.00 0.00 O ATOM 295 CB PHE A 20 3.665 -4.302 -5.317 1.00 0.00 C ATOM 296 CG PHE A 20 2.230 -4.044 -5.675 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.381 -5.090 -6.000 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.730 -2.755 -5.677 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.060 -4.852 -6.322 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.410 -2.510 -5.998 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.427 -3.559 -6.321 1.00 0.00 C ATOM 0 H PHE A 20 5.923 -4.465 -4.280 1.00 0.00 H new ATOM 0 HA PHE A 20 3.454 -3.601 -3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.279 -3.478 -5.680 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.006 -5.203 -5.828 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.757 -6.102 -6.001 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.380 -1.930 -5.424 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.592 -5.675 -6.574 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.032 -1.498 -5.996 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.460 -3.370 -6.572 1.00 0.00 H new ATOM 311 N ASP A 21 3.823 -6.866 -3.399 1.00 0.00 N ATOM 312 CA ASP A 21 3.230 -8.115 -2.927 1.00 0.00 C ATOM 313 C ASP A 21 2.958 -8.039 -1.425 1.00 0.00 C ATOM 314 O ASP A 21 1.950 -8.549 -0.939 1.00 0.00 O ATOM 315 CB ASP A 21 4.127 -9.319 -3.245 1.00 0.00 C ATOM 316 CG ASP A 21 5.438 -9.315 -2.481 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.504 -9.946 -1.406 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.410 -8.690 -2.960 1.00 0.00 O ATOM 0 H ASP A 21 4.765 -6.959 -3.779 1.00 0.00 H new ATOM 0 HA ASP A 21 2.286 -8.255 -3.453 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.585 -10.237 -3.016 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.339 -9.332 -4.314 1.00 0.00 H new ATOM 323 N GLN A 22 3.861 -7.387 -0.700 1.00 0.00 N ATOM 324 CA GLN A 22 3.673 -7.146 0.722 1.00 0.00 C ATOM 325 C GLN A 22 2.562 -6.119 0.941 1.00 0.00 C ATOM 326 O GLN A 22 1.765 -6.238 1.871 1.00 0.00 O ATOM 327 CB GLN A 22 4.978 -6.655 1.362 1.00 0.00 C ATOM 328 CG GLN A 22 4.850 -6.370 2.849 1.00 0.00 C ATOM 329 CD GLN A 22 6.107 -5.756 3.433 1.00 0.00 C ATOM 330 OE1 GLN A 22 7.214 -6.016 2.963 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.946 -4.939 4.460 1.00 0.00 N ATOM 0 H GLN A 22 4.733 -7.016 -1.078 1.00 0.00 H new ATOM 0 HA GLN A 22 3.385 -8.084 1.196 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.754 -7.405 1.209 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.305 -5.749 0.853 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.009 -5.696 3.015 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.624 -7.297 3.375 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.010 -4.750 4.819 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.757 -4.498 4.893 1.00 0.00 H new ATOM 340 N CYS A 23 2.503 -5.119 0.067 1.00 0.00 N ATOM 341 CA CYS A 23 1.460 -4.094 0.158 1.00 0.00 C ATOM 342 C CYS A 23 0.092 -4.724 -0.048 1.00 0.00 C ATOM 343 O CYS A 23 -0.880 -4.370 0.624 1.00 0.00 O ATOM 344 CB CYS A 23 1.673 -2.974 -0.868 1.00 0.00 C ATOM 345 SG CYS A 23 0.653 -1.494 -0.564 1.00 0.00 S ATOM 0 H CYS A 23 3.156 -4.994 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 23 1.517 -3.653 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.724 -2.686 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.451 -3.359 -1.863 1.00 0.00 H new ATOM 350 N TYR A 24 0.025 -5.675 -0.972 1.00 0.00 N ATOM 351 CA TYR A 24 -1.198 -6.418 -1.215 1.00 0.00 C ATOM 352 C TYR A 24 -1.610 -7.203 0.022 1.00 0.00 C ATOM 353 O TYR A 24 -2.779 -7.502 0.208 1.00 0.00 O ATOM 354 CB TYR A 24 -1.026 -7.371 -2.405 1.00 0.00 C ATOM 355 CG TYR A 24 -2.266 -8.174 -2.713 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.317 -9.534 -2.444 1.00 0.00 C ATOM 357 CD2 TYR A 24 -3.389 -7.570 -3.261 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.450 -10.271 -2.717 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.526 -8.300 -3.537 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.553 -9.650 -3.264 1.00 0.00 C ATOM 361 OH TYR A 24 -5.686 -10.382 -3.537 1.00 0.00 O ATOM 0 H TYR A 24 0.808 -5.948 -1.566 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.984 -5.700 -1.450 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.748 -6.793 -3.286 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.202 -8.054 -2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.456 -10.023 -2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.372 -6.511 -3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.473 -11.329 -2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.391 -7.816 -3.965 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.371 -9.794 -3.918 1.00 0.00 H new ATOM 371 N GLN A 25 -0.661 -7.518 0.880 1.00 0.00 N ATOM 372 CA GLN A 25 -0.970 -8.273 2.083 1.00 0.00 C ATOM 373 C GLN A 25 -1.555 -7.362 3.157 1.00 0.00 C ATOM 374 O GLN A 25 -2.395 -7.784 3.950 1.00 0.00 O ATOM 375 CB GLN A 25 0.274 -8.994 2.613 1.00 0.00 C ATOM 376 CG GLN A 25 0.635 -10.253 1.823 1.00 0.00 C ATOM 377 CD GLN A 25 -0.424 -11.329 1.952 1.00 0.00 C ATOM 378 OE1 GLN A 25 -0.372 -12.159 2.859 1.00 0.00 O ATOM 379 NE2 GLN A 25 -1.386 -11.328 1.044 1.00 0.00 N ATOM 0 H GLN A 25 0.322 -7.267 0.771 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.715 -9.025 1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.119 -8.306 2.591 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.110 -9.264 3.656 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.764 -9.996 0.772 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.590 -10.641 2.176 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.392 -10.622 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.122 -12.034 1.080 1.00 0.00 H new ATOM 388 N MET A 26 -1.123 -6.110 3.163 1.00 0.00 N ATOM 389 CA MET A 26 -1.558 -5.160 4.178 1.00 0.00 C ATOM 390 C MET A 26 -2.817 -4.398 3.754 1.00 0.00 C ATOM 391 O MET A 26 -3.779 -4.315 4.514 1.00 0.00 O ATOM 392 CB MET A 26 -0.421 -4.177 4.487 1.00 0.00 C ATOM 393 CG MET A 26 -0.812 -3.031 5.415 1.00 0.00 C ATOM 394 SD MET A 26 0.553 -1.883 5.724 1.00 0.00 S ATOM 395 CE MET A 26 0.988 -1.376 4.057 1.00 0.00 C ATOM 0 H MET A 26 -0.472 -5.727 2.477 1.00 0.00 H new ATOM 0 HA MET A 26 -1.811 -5.725 5.075 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.406 -4.727 4.937 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.053 -3.760 3.550 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.648 -2.485 4.978 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.159 -3.440 6.364 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.074 -0.290 4.018 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.940 -1.826 3.777 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.214 -1.704 3.363 1.00 0.00 H new ATOM 405 N CYS A 27 -2.819 -3.851 2.544 1.00 0.00 N ATOM 406 CA CYS A 27 -3.889 -2.940 2.131 1.00 0.00 C ATOM 407 C CYS A 27 -5.099 -3.659 1.526 1.00 0.00 C ATOM 408 O CYS A 27 -6.144 -3.041 1.337 1.00 0.00 O ATOM 409 CB CYS A 27 -3.361 -1.905 1.131 1.00 0.00 C ATOM 410 SG CYS A 27 -1.907 -0.972 1.716 1.00 0.00 S ATOM 0 H CYS A 27 -2.103 -4.017 1.837 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.228 -2.445 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.103 -2.413 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.160 -1.201 0.898 1.00 0.00 H new ATOM 415 N SER A 28 -4.981 -4.950 1.215 1.00 0.00 N ATOM 416 CA SER A 28 -6.105 -5.661 0.600 1.00 0.00 C ATOM 417 C SER A 28 -7.326 -5.772 1.537 1.00 0.00 C ATOM 418 O SER A 28 -8.441 -5.508 1.092 1.00 0.00 O ATOM 419 CB SER A 28 -5.697 -7.036 0.052 1.00 0.00 C ATOM 420 OG SER A 28 -5.157 -7.874 1.056 1.00 0.00 O ATOM 0 H SER A 28 -4.145 -5.513 1.372 1.00 0.00 H new ATOM 0 HA SER A 28 -6.411 -5.050 -0.249 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.566 -7.520 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.963 -6.905 -0.743 1.00 0.00 H new ATOM 0 HG SER A 28 -4.187 -7.744 1.104 1.00 0.00 H new ATOM 426 N PRO A 29 -7.165 -6.140 2.841 1.00 0.00 N ATOM 427 CA PRO A 29 -8.303 -6.205 3.779 1.00 0.00 C ATOM 428 C PRO A 29 -9.012 -4.861 3.951 1.00 0.00 C ATOM 429 O PRO A 29 -10.130 -4.793 4.466 1.00 0.00 O ATOM 430 CB PRO A 29 -7.665 -6.639 5.101 1.00 0.00 C ATOM 431 CG PRO A 29 -6.409 -7.333 4.698 1.00 0.00 C ATOM 432 CD PRO A 29 -5.912 -6.576 3.495 1.00 0.00 C ATOM 0 HA PRO A 29 -9.074 -6.885 3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.457 -5.782 5.742 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.324 -7.303 5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.675 -7.319 5.504 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.597 -8.379 4.456 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.288 -5.729 3.780 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.312 -7.207 2.839 1.00 0.00 H new ATOM 440 N LEU A 30 -8.354 -3.797 3.527 1.00 0.00 N ATOM 441 CA LEU A 30 -8.942 -2.467 3.548 1.00 0.00 C ATOM 442 C LEU A 30 -9.967 -2.364 2.422 1.00 0.00 C ATOM 443 O LEU A 30 -11.110 -1.964 2.639 1.00 0.00 O ATOM 444 CB LEU A 30 -7.836 -1.404 3.382 1.00 0.00 C ATOM 445 CG LEU A 30 -8.198 0.048 3.750 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.974 0.936 3.592 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.335 0.585 2.888 1.00 0.00 C ATOM 0 H LEU A 30 -7.403 -3.828 3.160 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.440 -2.292 4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.983 -1.705 3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.507 -1.418 2.343 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.534 0.055 4.787 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.233 1.962 3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.181 0.583 4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.630 0.900 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.559 1.611 3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.039 0.562 1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.221 -0.034 3.028 1.00 0.00 H new ATOM 459 N GLU A 31 -9.550 -2.755 1.230 1.00 0.00 N ATOM 460 CA GLU A 31 -10.383 -2.617 0.042 1.00 0.00 C ATOM 461 C GLU A 31 -11.406 -3.755 -0.013 1.00 0.00 C ATOM 462 O GLU A 31 -12.597 -3.532 0.203 1.00 0.00 O ATOM 463 CB GLU A 31 -9.493 -2.585 -1.216 1.00 0.00 C ATOM 464 CG GLU A 31 -10.141 -1.968 -2.461 1.00 0.00 C ATOM 465 CD GLU A 31 -11.228 -2.828 -3.070 1.00 0.00 C ATOM 466 OE1 GLU A 31 -12.409 -2.426 -3.014 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.906 -3.904 -3.618 1.00 0.00 O ATOM 0 H GLU A 31 -8.636 -3.173 1.056 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.935 -1.678 0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.585 -2.027 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.189 -3.605 -1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.562 -0.998 -2.198 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.370 -1.788 -3.210 1.00 0.00 H new