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 Set 1.1: A 22 GLN : amide:sc= -0.49 K(o=-0.49,f=-5.1!) USER MOD Set 1.2: A 25 GLN : amide:sc= 0 X(o=-0.49,f=-0.92) USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= 0.0118 F(o=-2.3!,f=0.012) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.0355 F(o=-1.4!,f=-0.035) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= 0.113 (180deg=-0.256) USER MOD Single : A 10 TYR OH : rot 50:sc= 0.8 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0259 F(o=-2.9!,f=-0.026) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.273 F(o=-1.3,f=-0.27) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.0646 (180deg=-0.397) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -159:sc= -0.238 (180deg=-1.26) USER MOD Single : A 28 SER OG : rot -88:sc= -1.62! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.507 6.390 -2.052 1.00 0.00 N ATOM 36 CA GLN A 4 -9.484 7.341 -1.651 1.00 0.00 C ATOM 37 C GLN A 4 -8.518 6.714 -0.649 1.00 0.00 C ATOM 38 O GLN A 4 -7.302 6.901 -0.745 1.00 0.00 O ATOM 39 CB GLN A 4 -10.158 8.572 -1.039 1.00 0.00 C ATOM 40 CG GLN A 4 -9.192 9.621 -0.505 1.00 0.00 C ATOM 41 CD GLN A 4 -9.905 10.747 0.220 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.031 10.436 0.844 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -9.446 11.890 0.229 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.909 7.635 -2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.796 9.034 -1.793 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.808 8.248 -0.226 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.483 9.147 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.614 10.033 -1.332 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.576 12.094 -0.263 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.936 12.632 0.728 1.00 0.00 H new ATOM 52 N GLN A 5 -9.063 5.960 0.302 1.00 0.00 N ATOM 53 CA GLN A 5 -8.244 5.300 1.317 1.00 0.00 C ATOM 54 C GLN A 5 -7.366 4.240 0.680 1.00 0.00 C ATOM 55 O GLN A 5 -6.171 4.153 0.965 1.00 0.00 O ATOM 56 CB GLN A 5 -9.103 4.654 2.412 1.00 0.00 C ATOM 57 CG GLN A 5 -9.743 5.640 3.383 1.00 0.00 C ATOM 58 CD GLN A 5 -10.553 4.934 4.463 1.00 0.00 C ATOM 59 OE1 GLN A 5 -11.111 3.860 4.230 1.00 0.00 O ATOM 60 NE2 GLN A 5 -10.633 5.520 5.652 1.00 0.00 N ATOM 0 H GLN A 5 -10.065 5.791 0.392 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.622 6.068 1.777 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.891 4.068 1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.484 3.958 2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.966 6.245 3.850 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.390 6.323 2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.160 6.409 5.815 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.167 5.081 6.402 1.00 0.00 H new ATOM 69 N ALA A 6 -7.967 3.441 -0.188 1.00 0.00 N ATOM 70 CA ALA A 6 -7.232 2.410 -0.905 1.00 0.00 C ATOM 71 C ALA A 6 -6.135 3.036 -1.753 1.00 0.00 C ATOM 72 O ALA A 6 -5.018 2.526 -1.819 1.00 0.00 O ATOM 73 CB ALA A 6 -8.167 1.578 -1.769 1.00 0.00 C ATOM 0 H ALA A 6 -8.961 3.486 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.771 1.747 -0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.594 0.814 -2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.916 1.099 -1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.663 2.223 -2.494 1.00 0.00 H new ATOM 79 N LYS A 7 -6.453 4.168 -2.369 1.00 0.00 N ATOM 80 CA LYS A 7 -5.495 4.880 -3.202 1.00 0.00 C ATOM 81 C LYS A 7 -4.315 5.377 -2.368 1.00 0.00 C ATOM 82 O LYS A 7 -3.166 5.305 -2.802 1.00 0.00 O ATOM 83 CB LYS A 7 -6.175 6.057 -3.921 1.00 0.00 C ATOM 84 CG LYS A 7 -5.217 6.896 -4.747 1.00 0.00 C ATOM 85 CD LYS A 7 -4.633 6.096 -5.912 1.00 0.00 C ATOM 86 CE LYS A 7 -3.374 6.755 -6.465 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.292 6.792 -5.447 1.00 0.00 N ATOM 0 H LYS A 7 -7.369 4.612 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.116 4.186 -3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.960 5.671 -4.571 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.658 6.694 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.738 7.773 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.409 7.259 -4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.400 5.084 -5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.377 6.008 -6.704 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.031 6.209 -7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.605 7.769 -6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.381 6.971 -5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.485 7.551 -4.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.252 5.880 -4.950 1.00 0.00 H new ATOM 101 N TYR A 8 -4.603 5.872 -1.169 1.00 0.00 N ATOM 102 CA TYR A 8 -3.561 6.367 -0.274 1.00 0.00 C ATOM 103 C TYR A 8 -2.686 5.215 0.211 1.00 0.00 C ATOM 104 O TYR A 8 -1.462 5.335 0.293 1.00 0.00 O ATOM 105 CB TYR A 8 -4.186 7.089 0.925 1.00 0.00 C ATOM 106 CG TYR A 8 -3.176 7.783 1.813 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.659 9.021 1.464 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.744 7.200 2.998 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.738 9.662 2.269 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.822 7.833 3.810 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.322 9.065 3.441 1.00 0.00 C ATOM 112 OH TYR A 8 -0.405 9.703 4.247 1.00 0.00 O ATOM 0 H TYR A 8 -5.549 5.941 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.940 7.073 -0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.903 7.825 0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.745 6.368 1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.982 9.492 0.547 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.135 6.236 3.289 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.345 10.626 1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.495 7.366 4.727 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.219 9.149 5.034 1.00 0.00 H new ATOM 122 N CYS A 9 -3.333 4.101 0.515 1.00 0.00 N ATOM 123 CA CYS A 9 -2.657 2.913 1.027 1.00 0.00 C ATOM 124 C CYS A 9 -1.595 2.408 0.052 1.00 0.00 C ATOM 125 O CYS A 9 -0.420 2.298 0.409 1.00 0.00 O ATOM 126 CB CYS A 9 -3.693 1.821 1.309 1.00 0.00 C ATOM 127 SG CYS A 9 -3.008 0.227 1.830 1.00 0.00 S ATOM 0 H CYS A 9 -4.342 3.992 0.415 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.146 3.177 1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.372 2.178 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.289 1.666 0.409 1.00 0.00 H new ATOM 132 N TYR A 10 -2.000 2.130 -1.182 1.00 0.00 N ATOM 133 CA TYR A 10 -1.082 1.594 -2.185 1.00 0.00 C ATOM 134 C TYR A 10 -0.074 2.646 -2.631 1.00 0.00 C ATOM 135 O TYR A 10 1.016 2.315 -3.103 1.00 0.00 O ATOM 136 CB TYR A 10 -1.850 1.067 -3.398 1.00 0.00 C ATOM 137 CG TYR A 10 -2.664 -0.169 -3.112 1.00 0.00 C ATOM 138 CD1 TYR A 10 -4.039 -0.102 -2.946 1.00 0.00 C ATOM 139 CD2 TYR A 10 -2.051 -1.409 -3.014 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.778 -1.237 -2.695 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.783 -2.547 -2.761 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.148 -2.457 -2.603 1.00 0.00 C ATOM 143 OH TYR A 10 -4.888 -3.592 -2.356 1.00 0.00 O ATOM 0 H TYR A 10 -2.955 2.266 -1.513 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.540 0.769 -1.723 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.513 1.850 -3.765 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.142 0.848 -4.197 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.538 0.854 -3.014 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.981 -1.483 -3.138 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.849 -1.170 -2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.290 -3.505 -2.687 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.649 -3.627 -2.973 1.00 0.00 H new ATOM 153 N GLU A 11 -0.441 3.911 -2.489 1.00 0.00 N ATOM 154 CA GLU A 11 0.461 4.999 -2.811 1.00 0.00 C ATOM 155 C GLU A 11 1.646 4.994 -1.858 1.00 0.00 C ATOM 156 O GLU A 11 2.783 4.786 -2.263 1.00 0.00 O ATOM 157 CB GLU A 11 -0.260 6.345 -2.718 1.00 0.00 C ATOM 158 CG GLU A 11 0.588 7.523 -3.162 1.00 0.00 C ATOM 159 CD GLU A 11 1.121 7.367 -4.569 1.00 0.00 C ATOM 160 OE1 GLU A 11 2.339 7.162 -4.725 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.322 7.451 -5.527 1.00 0.00 O ATOM 0 H GLU A 11 -1.358 4.206 -2.153 1.00 0.00 H new ATOM 0 HA GLU A 11 0.814 4.858 -3.833 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.162 6.307 -3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.579 6.506 -1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.006 8.435 -3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.424 7.642 -2.473 1.00 0.00 H new ATOM 168 N GLN A 12 1.363 5.183 -0.580 1.00 0.00 N ATOM 169 CA GLN A 12 2.410 5.393 0.402 1.00 0.00 C ATOM 170 C GLN A 12 3.158 4.112 0.745 1.00 0.00 C ATOM 171 O GLN A 12 4.312 4.177 1.144 1.00 0.00 O ATOM 172 CB GLN A 12 1.825 6.017 1.671 1.00 0.00 C ATOM 173 CG GLN A 12 1.228 7.391 1.441 1.00 0.00 C ATOM 174 CD GLN A 12 2.245 8.515 1.538 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.497 8.237 1.210 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.901 9.635 1.910 1.00 0.00 N flip ATOM 0 H GLN A 12 0.417 5.195 -0.200 1.00 0.00 H new ATOM 0 HA GLN A 12 3.133 6.076 -0.044 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.056 5.356 2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.608 6.090 2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.762 7.416 0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.437 7.562 2.172 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.927 9.814 2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.589 10.385 1.974 1.00 0.00 H new ATOM 185 N CYS A 13 2.525 2.955 0.569 1.00 0.00 N ATOM 186 CA CYS A 13 3.134 1.693 0.997 1.00 0.00 C ATOM 187 C CYS A 13 4.501 1.489 0.338 1.00 0.00 C ATOM 188 O CYS A 13 5.511 1.361 1.031 1.00 0.00 O ATOM 189 CB CYS A 13 2.199 0.500 0.716 1.00 0.00 C ATOM 190 SG CYS A 13 1.877 0.178 -1.047 1.00 0.00 S ATOM 0 H CYS A 13 1.604 2.862 0.140 1.00 0.00 H new ATOM 0 HA CYS A 13 3.288 1.748 2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.633 -0.396 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.248 0.676 1.218 1.00 0.00 H new ATOM 195 N ASN A 14 4.549 1.480 -0.990 1.00 0.00 N ATOM 196 CA ASN A 14 5.829 1.315 -1.686 1.00 0.00 C ATOM 197 C ASN A 14 6.697 2.568 -1.565 1.00 0.00 C ATOM 198 O ASN A 14 7.923 2.475 -1.588 1.00 0.00 O ATOM 199 CB ASN A 14 5.652 0.912 -3.166 1.00 0.00 C ATOM 200 CG ASN A 14 5.081 2.000 -4.072 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.160 2.806 -3.569 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 5.454 2.092 -5.243 1.00 0.00 N flip ATOM 0 H ASN A 14 3.737 1.582 -1.599 1.00 0.00 H new ATOM 0 HA ASN A 14 6.344 0.492 -1.190 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.620 0.604 -3.560 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.997 0.042 -3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.166 1.456 -5.603 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.051 2.804 -5.852 1.00 0.00 H new ATOM 209 N VAL A 15 6.067 3.732 -1.421 1.00 0.00 N ATOM 210 CA VAL A 15 6.804 4.981 -1.253 1.00 0.00 C ATOM 211 C VAL A 15 7.573 4.980 0.068 1.00 0.00 C ATOM 212 O VAL A 15 8.699 5.475 0.134 1.00 0.00 O ATOM 213 CB VAL A 15 5.876 6.220 -1.319 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.634 7.494 -0.960 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.262 6.361 -2.705 1.00 0.00 C ATOM 0 H VAL A 15 5.052 3.836 -1.417 1.00 0.00 H new ATOM 0 HA VAL A 15 7.509 5.047 -2.082 1.00 0.00 H new ATOM 0 HB VAL A 15 5.078 6.072 -0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.958 8.347 -1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.030 7.409 0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.457 7.637 -1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.614 7.237 -2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.055 6.476 -3.444 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.677 5.471 -2.936 1.00 0.00 H new ATOM 225 N ASN A 16 6.976 4.417 1.117 1.00 0.00 N ATOM 226 CA ASN A 16 7.672 4.303 2.393 1.00 0.00 C ATOM 227 C ASN A 16 8.867 3.378 2.221 1.00 0.00 C ATOM 228 O ASN A 16 10.008 3.842 2.169 1.00 0.00 O ATOM 229 CB ASN A 16 6.745 3.768 3.500 1.00 0.00 C ATOM 230 CG ASN A 16 5.543 4.656 3.772 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.683 5.948 3.537 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.487 4.176 4.190 1.00 0.00 N flip ATOM 0 H ASN A 16 6.029 4.039 1.109 1.00 0.00 H new ATOM 0 HA ASN A 16 8.004 5.295 2.698 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.395 2.774 3.220 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.319 3.657 4.420 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.415 3.173 4.360 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.685 4.782 4.365 1.00 0.00 H new ATOM 239 N LYS A 17 8.587 2.077 2.121 1.00 0.00 N ATOM 240 CA LYS A 17 9.550 1.083 1.649 1.00 0.00 C ATOM 241 C LYS A 17 8.953 -0.325 1.761 1.00 0.00 C ATOM 242 O LYS A 17 9.186 -1.027 2.749 1.00 0.00 O ATOM 243 CB LYS A 17 10.877 1.156 2.421 1.00 0.00 C ATOM 244 CG LYS A 17 10.724 1.096 3.929 1.00 0.00 C ATOM 245 CD LYS A 17 12.080 1.153 4.616 1.00 0.00 C ATOM 246 CE LYS A 17 11.957 0.885 6.107 1.00 0.00 C ATOM 247 NZ LYS A 17 11.441 -0.482 6.387 1.00 0.00 N ATOM 0 H LYS A 17 7.679 1.682 2.367 1.00 0.00 H new ATOM 0 HA LYS A 17 9.765 1.305 0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.517 0.335 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.388 2.081 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.105 1.926 4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.208 0.178 4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.749 0.419 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.530 2.133 4.457 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.932 1.008 6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.291 1.623 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.683 -0.752 7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.408 -0.493 6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.871 -1.158 5.724 1.00 0.00 H new ATOM 261 N VAL A 18 8.184 -0.753 0.762 1.00 0.00 N ATOM 262 CA VAL A 18 7.653 -2.114 0.763 1.00 0.00 C ATOM 263 C VAL A 18 7.523 -2.615 -0.674 1.00 0.00 C ATOM 264 O VAL A 18 7.261 -1.832 -1.593 1.00 0.00 O ATOM 265 CB VAL A 18 6.261 -2.242 1.474 1.00 0.00 C ATOM 266 CG1 VAL A 18 6.142 -1.316 2.683 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.118 -2.015 0.497 1.00 0.00 C ATOM 0 H VAL A 18 7.918 -0.189 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 18 8.360 -2.720 1.330 1.00 0.00 H new ATOM 0 HB VAL A 18 6.190 -3.264 1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.161 -1.441 3.142 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.916 -1.564 3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.264 -0.281 2.362 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.167 -2.111 1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.198 -1.016 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.169 -2.756 -0.301 1.00 0.00 H new ATOM 277 N PRO A 19 7.756 -3.914 -0.895 1.00 0.00 N ATOM 278 CA PRO A 19 7.436 -4.571 -2.162 1.00 0.00 C ATOM 279 C PRO A 19 5.923 -4.620 -2.386 1.00 0.00 C ATOM 280 O PRO A 19 5.160 -4.596 -1.416 1.00 0.00 O ATOM 281 CB PRO A 19 7.997 -5.992 -1.999 1.00 0.00 C ATOM 282 CG PRO A 19 8.912 -5.930 -0.822 1.00 0.00 C ATOM 283 CD PRO A 19 8.385 -4.832 0.059 1.00 0.00 C ATOM 0 HA PRO A 19 7.856 -4.044 -3.019 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.196 -6.713 -1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.532 -6.307 -2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.929 -6.882 -0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.935 -5.722 -1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.668 -5.209 0.788 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.184 -4.346 0.619 1.00 0.00 H new ATOM 291 N PHE A 20 5.479 -4.686 -3.637 1.00 0.00 N ATOM 292 CA PHE A 20 4.045 -4.672 -3.932 1.00 0.00 C ATOM 293 C PHE A 20 3.322 -5.812 -3.213 1.00 0.00 C ATOM 294 O PHE A 20 2.221 -5.623 -2.691 1.00 0.00 O ATOM 295 CB PHE A 20 3.777 -4.755 -5.439 1.00 0.00 C ATOM 296 CG PHE A 20 2.334 -4.520 -5.787 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.457 -5.582 -5.946 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.855 -3.230 -5.946 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.129 -5.359 -6.258 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.530 -3.001 -6.259 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.335 -4.067 -6.416 1.00 0.00 C ATOM 0 H PHE A 20 6.082 -4.749 -4.457 1.00 0.00 H new ATOM 0 HA PHE A 20 3.655 -3.722 -3.566 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.395 -4.020 -5.954 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.079 -5.737 -5.804 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.815 -6.594 -5.825 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.526 -2.393 -5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.545 -6.194 -6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.170 -1.990 -6.381 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.372 -3.891 -6.662 1.00 0.00 H new ATOM 311 N ASP A 21 3.950 -6.986 -3.173 1.00 0.00 N ATOM 312 CA ASP A 21 3.372 -8.138 -2.481 1.00 0.00 C ATOM 313 C ASP A 21 3.104 -7.803 -1.015 1.00 0.00 C ATOM 314 O ASP A 21 2.025 -8.084 -0.497 1.00 0.00 O ATOM 315 CB ASP A 21 4.285 -9.369 -2.594 1.00 0.00 C ATOM 316 CG ASP A 21 5.708 -9.109 -2.136 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.548 -8.737 -2.979 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.995 -9.278 -0.936 1.00 0.00 O ATOM 0 H ASP A 21 4.855 -7.165 -3.609 1.00 0.00 H new ATOM 0 HA ASP A 21 2.424 -8.378 -2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.863 -10.180 -2.001 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.301 -9.706 -3.630 1.00 0.00 H new ATOM 323 N GLN A 22 4.078 -7.175 -0.364 1.00 0.00 N ATOM 324 CA GLN A 22 3.922 -6.720 1.014 1.00 0.00 C ATOM 325 C GLN A 22 2.775 -5.719 1.120 1.00 0.00 C ATOM 326 O GLN A 22 1.988 -5.754 2.068 1.00 0.00 O ATOM 327 CB GLN A 22 5.223 -6.077 1.503 1.00 0.00 C ATOM 328 CG GLN A 22 5.140 -5.516 2.913 1.00 0.00 C ATOM 329 CD GLN A 22 5.139 -6.590 3.982 1.00 0.00 C ATOM 330 OE1 GLN A 22 4.651 -7.697 3.769 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.688 -6.270 5.141 1.00 0.00 N ATOM 0 H GLN A 22 4.990 -6.968 -0.772 1.00 0.00 H new ATOM 0 HA GLN A 22 3.691 -7.582 1.640 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.021 -6.819 1.464 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.500 -5.275 0.819 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.983 -4.846 3.081 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.234 -4.918 3.007 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.083 -5.340 5.279 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.717 -6.953 5.898 1.00 0.00 H new ATOM 340 N CYS A 23 2.677 -4.835 0.131 1.00 0.00 N ATOM 341 CA CYS A 23 1.606 -3.838 0.107 1.00 0.00 C ATOM 342 C CYS A 23 0.255 -4.535 0.025 1.00 0.00 C ATOM 343 O CYS A 23 -0.663 -4.208 0.774 1.00 0.00 O ATOM 344 CB CYS A 23 1.772 -2.854 -1.067 1.00 0.00 C ATOM 345 SG CYS A 23 0.639 -1.430 -1.011 1.00 0.00 S ATOM 0 H CYS A 23 3.320 -4.787 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 23 1.661 -3.260 1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.798 -2.487 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.616 -3.392 -2.002 1.00 0.00 H new ATOM 350 N TYR A 24 0.149 -5.522 -0.858 1.00 0.00 N ATOM 351 CA TYR A 24 -1.086 -6.276 -1.006 1.00 0.00 C ATOM 352 C TYR A 24 -1.412 -7.043 0.269 1.00 0.00 C ATOM 353 O TYR A 24 -2.572 -7.162 0.639 1.00 0.00 O ATOM 354 CB TYR A 24 -1.003 -7.248 -2.190 1.00 0.00 C ATOM 355 CG TYR A 24 -2.303 -7.974 -2.456 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.302 -7.384 -3.214 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.530 -9.244 -1.944 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.493 -8.039 -3.456 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.717 -9.907 -2.181 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.696 -9.300 -2.939 1.00 0.00 C ATOM 361 OH TYR A 24 -5.882 -9.958 -3.180 1.00 0.00 O ATOM 0 H TYR A 24 0.902 -5.816 -1.480 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.884 -5.559 -1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.712 -6.697 -3.084 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.218 -7.980 -1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.146 -6.396 -3.622 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.765 -9.721 -1.350 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.262 -7.565 -4.048 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.878 -10.895 -1.775 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.863 -10.836 -2.746 1.00 0.00 H new ATOM 371 N GLN A 25 -0.392 -7.534 0.959 1.00 0.00 N ATOM 372 CA GLN A 25 -0.614 -8.365 2.143 1.00 0.00 C ATOM 373 C GLN A 25 -1.298 -7.563 3.241 1.00 0.00 C ATOM 374 O GLN A 25 -2.195 -8.061 3.919 1.00 0.00 O ATOM 375 CB GLN A 25 0.701 -8.958 2.681 1.00 0.00 C ATOM 376 CG GLN A 25 1.316 -10.063 1.814 1.00 0.00 C ATOM 377 CD GLN A 25 2.521 -10.697 2.472 1.00 0.00 C ATOM 378 OE1 GLN A 25 3.239 -10.053 3.232 1.00 0.00 O ATOM 379 NE2 GLN A 25 2.751 -11.967 2.187 1.00 0.00 N ATOM 0 H GLN A 25 0.588 -7.376 0.726 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.260 -9.189 1.839 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.428 -8.153 2.787 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.520 -9.358 3.679 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.566 -10.829 1.617 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.607 -9.647 0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.131 -12.467 1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.549 -12.447 2.604 1.00 0.00 H new ATOM 388 N MET A 26 -0.887 -6.317 3.406 1.00 0.00 N ATOM 389 CA MET A 26 -1.469 -5.463 4.432 1.00 0.00 C ATOM 390 C MET A 26 -2.699 -4.722 3.912 1.00 0.00 C ATOM 391 O MET A 26 -3.645 -4.485 4.659 1.00 0.00 O ATOM 392 CB MET A 26 -0.440 -4.449 4.936 1.00 0.00 C ATOM 393 CG MET A 26 0.776 -5.059 5.637 1.00 0.00 C ATOM 394 SD MET A 26 1.963 -3.809 6.175 1.00 0.00 S ATOM 395 CE MET A 26 2.351 -2.985 4.630 1.00 0.00 C ATOM 0 H MET A 26 -0.157 -5.875 2.847 1.00 0.00 H new ATOM 0 HA MET A 26 -1.776 -6.109 5.255 1.00 0.00 H new ATOM 0 HB2 MET A 26 -0.093 -3.854 4.091 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.934 -3.765 5.626 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.443 -5.634 6.501 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.269 -5.757 4.960 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.306 -2.469 4.723 1.00 0.00 H new ATOM 0 HE2 MET A 26 2.414 -3.723 3.830 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.569 -2.262 4.397 1.00 0.00 H new ATOM 405 N CYS A 27 -2.694 -4.366 2.636 1.00 0.00 N ATOM 406 CA CYS A 27 -3.761 -3.524 2.090 1.00 0.00 C ATOM 407 C CYS A 27 -4.960 -4.346 1.608 1.00 0.00 C ATOM 408 O CYS A 27 -6.033 -3.790 1.357 1.00 0.00 O ATOM 409 CB CYS A 27 -3.246 -2.647 0.940 1.00 0.00 C ATOM 410 SG CYS A 27 -4.143 -1.081 0.775 1.00 0.00 S ATOM 0 H CYS A 27 -1.977 -4.639 1.964 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.094 -2.885 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.188 -2.437 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.324 -3.203 0.006 1.00 0.00 H new ATOM 415 N SER A 28 -4.797 -5.661 1.483 1.00 0.00 N ATOM 416 CA SER A 28 -5.891 -6.516 1.029 1.00 0.00 C ATOM 417 C SER A 28 -7.135 -6.418 1.937 1.00 0.00 C ATOM 418 O SER A 28 -8.232 -6.229 1.424 1.00 0.00 O ATOM 419 CB SER A 28 -5.424 -7.969 0.840 1.00 0.00 C ATOM 420 OG SER A 28 -4.561 -8.383 1.885 1.00 0.00 O ATOM 0 H SER A 28 -3.928 -6.154 1.687 1.00 0.00 H new ATOM 0 HA SER A 28 -6.201 -6.144 0.053 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.291 -8.628 0.802 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.909 -8.064 -0.116 1.00 0.00 H new ATOM 0 HG SER A 28 -3.636 -8.157 1.654 1.00 0.00 H new ATOM 426 N PRO A 29 -7.009 -6.505 3.288 1.00 0.00 N ATOM 427 CA PRO A 29 -8.164 -6.333 4.193 1.00 0.00 C ATOM 428 C PRO A 29 -8.910 -5.010 3.977 1.00 0.00 C ATOM 429 O PRO A 29 -10.060 -4.859 4.393 1.00 0.00 O ATOM 430 CB PRO A 29 -7.531 -6.359 5.586 1.00 0.00 C ATOM 431 CG PRO A 29 -6.303 -7.183 5.413 1.00 0.00 C ATOM 432 CD PRO A 29 -5.781 -6.829 4.042 1.00 0.00 C ATOM 0 HA PRO A 29 -8.915 -7.105 4.027 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.291 -5.354 5.933 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.205 -6.798 6.322 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.567 -6.960 6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.529 -8.247 5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.095 -5.982 4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.238 -7.660 3.591 1.00 0.00 H new ATOM 440 N LEU A 30 -8.251 -4.063 3.324 1.00 0.00 N ATOM 441 CA LEU A 30 -8.841 -2.764 3.038 1.00 0.00 C ATOM 442 C LEU A 30 -9.549 -2.805 1.684 1.00 0.00 C ATOM 443 O LEU A 30 -10.772 -2.679 1.603 1.00 0.00 O ATOM 444 CB LEU A 30 -7.743 -1.682 3.033 1.00 0.00 C ATOM 445 CG LEU A 30 -8.197 -0.228 3.281 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.009 0.713 3.143 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.309 0.200 2.329 1.00 0.00 C ATOM 0 H LEU A 30 -7.297 -4.173 2.979 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.571 -2.521 3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.006 -1.942 3.793 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.234 -1.719 2.070 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.597 -0.178 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.335 1.738 3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.245 0.444 3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.595 0.631 2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.594 1.230 2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.955 0.127 1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.173 -0.451 2.463 1.00 0.00 H new ATOM 459 N GLU A 31 -8.773 -2.995 0.626 1.00 0.00 N ATOM 460 CA GLU A 31 -9.296 -2.895 -0.735 1.00 0.00 C ATOM 461 C GLU A 31 -10.024 -4.172 -1.165 1.00 0.00 C ATOM 462 O GLU A 31 -11.208 -4.136 -1.505 1.00 0.00 O ATOM 463 CB GLU A 31 -8.166 -2.579 -1.723 1.00 0.00 C ATOM 464 CG GLU A 31 -8.658 -2.289 -3.136 1.00 0.00 C ATOM 465 CD GLU A 31 -7.532 -2.210 -4.140 1.00 0.00 C ATOM 466 OE1 GLU A 31 -7.297 -1.115 -4.693 1.00 0.00 O ATOM 467 OE2 GLU A 31 -6.873 -3.246 -4.381 1.00 0.00 O ATOM 0 H GLU A 31 -7.779 -3.219 0.681 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.020 -2.081 -0.742 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.605 -1.719 -1.358 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.474 -3.421 -1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.357 -3.068 -3.440 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.209 -1.348 -3.139 1.00 0.00 H new