USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 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 -83:sc= 0.241 USER MOD Set 1.2: A 12 GLN : amide:sc= -2.57! K(o=-2.3!,f=0.87) USER MOD Single : A 4 GLN : amide:sc= -2.7! K(o=-2.7!,f=-0.073) USER MOD Single : A 5 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.18) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0592 (180deg=-0.301) USER MOD Single : A 10 TYR OH : rot 164:sc= 0.287 USER MOD Single : A 14 ASN : amide:sc= -0.0846 X(o=-0.085,f=-0.18) USER MOD Single : A 16 ASN : amide:sc= -0.838 X(o=-0.84,f=-0.35) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.102 (180deg=-0.477) USER MOD Single : A 22 GLN : amide:sc= -0.111 K(o=-0.11,f=-1.4) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -3.24! K(o=-3.2!,f=-0.21) USER MOD Single : A 26 MET CE :methyl 133:sc= -0.357 (180deg=-2.05) USER MOD Single : A 28 SER OG : rot 132:sc= 0.00711 USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.456 5.337 -2.051 1.00 0.00 N ATOM 36 CA GLN A 4 -9.468 6.395 -1.884 1.00 0.00 C ATOM 37 C GLN A 4 -8.438 6.020 -0.822 1.00 0.00 C ATOM 38 O GLN A 4 -7.241 6.268 -0.992 1.00 0.00 O ATOM 39 CB GLN A 4 -10.154 7.715 -1.517 1.00 0.00 C ATOM 40 CG GLN A 4 -9.203 8.908 -1.472 1.00 0.00 C ATOM 41 CD GLN A 4 -8.952 9.536 -2.839 1.00 0.00 C ATOM 42 OE1 GLN A 4 -8.662 10.729 -2.937 1.00 0.00 O ATOM 43 NE2 GLN A 4 -9.080 8.758 -3.903 1.00 0.00 N ATOM 0 HA GLN A 4 -8.947 6.522 -2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.943 7.918 -2.241 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.634 7.607 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.613 9.665 -0.803 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.251 8.589 -1.047 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.321 7.773 -3.789 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.937 9.143 -4.837 1.00 0.00 H new ATOM 52 N GLN A 5 -8.901 5.408 0.261 1.00 0.00 N ATOM 53 CA GLN A 5 -8.003 4.969 1.326 1.00 0.00 C ATOM 54 C GLN A 5 -7.076 3.878 0.821 1.00 0.00 C ATOM 55 O GLN A 5 -5.890 3.847 1.152 1.00 0.00 O ATOM 56 CB GLN A 5 -8.774 4.453 2.542 1.00 0.00 C ATOM 57 CG GLN A 5 -9.468 5.549 3.348 1.00 0.00 C ATOM 58 CD GLN A 5 -8.486 6.505 4.008 1.00 0.00 C ATOM 59 OE1 GLN A 5 -8.785 7.681 4.195 1.00 0.00 O ATOM 60 NE2 GLN A 5 -7.311 6.008 4.378 1.00 0.00 N ATOM 0 H GLN A 5 -9.887 5.205 0.426 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.419 5.837 1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.522 3.734 2.207 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.086 3.917 3.195 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.131 6.112 2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.093 5.090 4.114 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.096 5.026 4.207 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.624 6.609 4.833 1.00 0.00 H new ATOM 69 N ALA A 6 -7.626 2.986 0.012 1.00 0.00 N ATOM 70 CA ALA A 6 -6.842 1.915 -0.580 1.00 0.00 C ATOM 71 C ALA A 6 -5.761 2.482 -1.487 1.00 0.00 C ATOM 72 O ALA A 6 -4.610 2.054 -1.435 1.00 0.00 O ATOM 73 CB ALA A 6 -7.731 0.952 -1.350 1.00 0.00 C ATOM 0 H ALA A 6 -8.612 2.983 -0.249 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.362 1.362 0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.120 0.160 -1.783 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.465 0.515 -0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.246 1.490 -2.146 1.00 0.00 H new ATOM 79 N LYS A 7 -6.131 3.475 -2.288 1.00 0.00 N ATOM 80 CA LYS A 7 -5.194 4.098 -3.212 1.00 0.00 C ATOM 81 C LYS A 7 -4.085 4.805 -2.437 1.00 0.00 C ATOM 82 O LYS A 7 -2.924 4.792 -2.841 1.00 0.00 O ATOM 83 CB LYS A 7 -5.929 5.085 -4.131 1.00 0.00 C ATOM 84 CG LYS A 7 -5.085 5.572 -5.299 1.00 0.00 C ATOM 85 CD LYS A 7 -4.625 4.402 -6.174 1.00 0.00 C ATOM 86 CE LYS A 7 -3.861 4.876 -7.407 1.00 0.00 C ATOM 87 NZ LYS A 7 -4.684 5.771 -8.260 1.00 0.00 N ATOM 0 H LYS A 7 -7.073 3.865 -2.315 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.742 3.324 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.829 4.607 -4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.252 5.944 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.662 6.275 -5.900 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.216 6.112 -4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.990 3.738 -5.587 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.492 3.820 -6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.959 5.401 -7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.541 4.012 -7.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.229 5.880 -9.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.631 5.359 -8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.769 6.702 -7.805 1.00 0.00 H new ATOM 101 N TYR A 8 -4.455 5.400 -1.308 1.00 0.00 N ATOM 102 CA TYR A 8 -3.500 6.063 -0.426 1.00 0.00 C ATOM 103 C TYR A 8 -2.539 5.041 0.179 1.00 0.00 C ATOM 104 O TYR A 8 -1.335 5.279 0.266 1.00 0.00 O ATOM 105 CB TYR A 8 -4.255 6.808 0.683 1.00 0.00 C ATOM 106 CG TYR A 8 -3.378 7.632 1.597 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.960 8.901 1.228 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.991 7.148 2.841 1.00 0.00 C ATOM 109 CE1 TYR A 8 -2.178 9.667 2.070 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.206 7.906 3.688 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.803 9.166 3.298 1.00 0.00 C ATOM 112 OH TYR A 8 -1.030 9.931 4.144 1.00 0.00 O ATOM 0 H TYR A 8 -5.420 5.437 -0.979 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.918 6.780 -1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.995 7.463 0.224 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.802 6.081 1.284 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.251 9.297 0.266 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.309 6.163 3.150 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.862 10.654 1.768 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.910 7.514 4.650 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.086 9.838 3.898 1.00 0.00 H new ATOM 122 N CYS A 9 -3.089 3.898 0.582 1.00 0.00 N ATOM 123 CA CYS A 9 -2.298 2.816 1.165 1.00 0.00 C ATOM 124 C CYS A 9 -1.244 2.335 0.169 1.00 0.00 C ATOM 125 O CYS A 9 -0.059 2.257 0.497 1.00 0.00 O ATOM 126 CB CYS A 9 -3.216 1.652 1.582 1.00 0.00 C ATOM 127 SG CYS A 9 -2.387 0.312 2.503 1.00 0.00 S ATOM 0 H CYS A 9 -4.087 3.696 0.515 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.789 3.192 2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.025 2.048 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.672 1.230 0.687 1.00 0.00 H new ATOM 132 N TYR A 10 -1.679 2.054 -1.057 1.00 0.00 N ATOM 133 CA TYR A 10 -0.778 1.569 -2.100 1.00 0.00 C ATOM 134 C TYR A 10 0.257 2.624 -2.482 1.00 0.00 C ATOM 135 O TYR A 10 1.422 2.301 -2.714 1.00 0.00 O ATOM 136 CB TYR A 10 -1.562 1.140 -3.346 1.00 0.00 C ATOM 137 CG TYR A 10 -2.232 -0.206 -3.210 1.00 0.00 C ATOM 138 CD1 TYR A 10 -3.585 -0.316 -2.917 1.00 0.00 C ATOM 139 CD2 TYR A 10 -1.504 -1.370 -3.391 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.189 -1.550 -2.805 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.099 -2.606 -3.278 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.444 -2.693 -2.987 1.00 0.00 C ATOM 143 OH TYR A 10 -4.045 -3.927 -2.878 1.00 0.00 O ATOM 0 H TYR A 10 -2.650 2.154 -1.353 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.254 0.704 -1.694 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.320 1.892 -3.564 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.884 1.114 -4.199 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.173 0.579 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.451 -1.307 -3.625 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.242 -1.620 -2.575 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.515 -3.504 -3.417 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.466 -4.609 -3.278 1.00 0.00 H new ATOM 153 N GLU A 11 -0.168 3.882 -2.543 1.00 0.00 N ATOM 154 CA GLU A 11 0.727 4.961 -2.932 1.00 0.00 C ATOM 155 C GLU A 11 1.859 5.119 -1.918 1.00 0.00 C ATOM 156 O GLU A 11 3.025 5.239 -2.292 1.00 0.00 O ATOM 157 CB GLU A 11 -0.035 6.286 -3.077 1.00 0.00 C ATOM 158 CG GLU A 11 0.830 7.422 -3.596 1.00 0.00 C ATOM 159 CD GLU A 11 0.135 8.760 -3.514 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.768 9.018 -4.338 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.494 9.568 -2.637 1.00 0.00 O ATOM 0 H GLU A 11 -1.121 4.176 -2.329 1.00 0.00 H new ATOM 0 HA GLU A 11 1.156 4.701 -3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.877 6.141 -3.754 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.449 6.567 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.756 7.461 -3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.105 7.222 -4.632 1.00 0.00 H new ATOM 168 N GLN A 12 1.520 5.084 -0.632 1.00 0.00 N ATOM 169 CA GLN A 12 2.504 5.296 0.414 1.00 0.00 C ATOM 170 C GLN A 12 3.435 4.102 0.548 1.00 0.00 C ATOM 171 O GLN A 12 4.526 4.226 1.095 1.00 0.00 O ATOM 172 CB GLN A 12 1.809 5.580 1.748 1.00 0.00 C ATOM 173 CG GLN A 12 1.069 6.902 1.771 1.00 0.00 C ATOM 174 CD GLN A 12 1.959 8.077 2.132 1.00 0.00 C ATOM 175 OE1 GLN A 12 1.498 9.060 2.709 1.00 0.00 O ATOM 176 NE2 GLN A 12 3.237 7.989 1.805 1.00 0.00 N ATOM 0 H GLN A 12 0.573 4.911 -0.295 1.00 0.00 H new ATOM 0 HA GLN A 12 3.106 6.161 0.137 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.106 4.775 1.962 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.552 5.574 2.545 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.623 7.079 0.792 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.250 6.841 2.488 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.585 7.158 1.327 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.875 8.752 2.031 1.00 0.00 H new ATOM 185 N CYS A 13 3.014 2.957 0.031 1.00 0.00 N ATOM 186 CA CYS A 13 3.808 1.740 0.135 1.00 0.00 C ATOM 187 C CYS A 13 5.217 1.923 -0.434 1.00 0.00 C ATOM 188 O CYS A 13 6.203 1.737 0.281 1.00 0.00 O ATOM 189 CB CYS A 13 3.100 0.554 -0.533 1.00 0.00 C ATOM 190 SG CYS A 13 1.820 -0.216 0.510 1.00 0.00 S ATOM 0 H CYS A 13 2.129 2.844 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 13 3.912 1.520 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.643 0.892 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.842 -0.199 -0.797 1.00 0.00 H new ATOM 195 N ASN A 14 5.327 2.317 -1.695 1.00 0.00 N ATOM 196 CA ASN A 14 6.641 2.489 -2.306 1.00 0.00 C ATOM 197 C ASN A 14 7.312 3.754 -1.786 1.00 0.00 C ATOM 198 O ASN A 14 8.539 3.847 -1.744 1.00 0.00 O ATOM 199 CB ASN A 14 6.536 2.515 -3.837 1.00 0.00 C ATOM 200 CG ASN A 14 5.637 3.631 -4.356 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.439 3.427 -4.547 1.00 0.00 O ATOM 202 ND2 ASN A 14 6.190 4.821 -4.581 1.00 0.00 N ATOM 0 H ASN A 14 4.538 2.521 -2.308 1.00 0.00 H new ATOM 0 HA ASN A 14 7.259 1.635 -2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.533 2.633 -4.262 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.152 1.556 -4.185 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.617 5.593 -4.921 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.186 4.960 -4.413 1.00 0.00 H new ATOM 209 N VAL A 15 6.500 4.725 -1.389 1.00 0.00 N ATOM 210 CA VAL A 15 7.009 5.972 -0.843 1.00 0.00 C ATOM 211 C VAL A 15 7.714 5.726 0.491 1.00 0.00 C ATOM 212 O VAL A 15 8.738 6.351 0.785 1.00 0.00 O ATOM 213 CB VAL A 15 5.883 7.017 -0.654 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.415 8.269 0.030 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.253 7.383 -1.996 1.00 0.00 C ATOM 0 H VAL A 15 5.483 4.671 -1.436 1.00 0.00 H new ATOM 0 HA VAL A 15 7.725 6.371 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 15 5.118 6.571 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.606 8.989 0.152 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.817 8.006 1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.204 8.710 -0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.464 8.119 -1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.015 7.802 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.830 6.490 -2.455 1.00 0.00 H new ATOM 225 N ASN A 16 7.178 4.810 1.294 1.00 0.00 N ATOM 226 CA ASN A 16 7.783 4.513 2.588 1.00 0.00 C ATOM 227 C ASN A 16 8.854 3.438 2.445 1.00 0.00 C ATOM 228 O ASN A 16 10.041 3.755 2.423 1.00 0.00 O ATOM 229 CB ASN A 16 6.724 4.041 3.594 1.00 0.00 C ATOM 230 CG ASN A 16 5.589 5.027 3.789 1.00 0.00 C ATOM 231 OD1 ASN A 16 4.456 4.635 4.068 1.00 0.00 O ATOM 232 ND2 ASN A 16 5.874 6.309 3.648 1.00 0.00 N ATOM 0 H ASN A 16 6.341 4.269 1.076 1.00 0.00 H new ATOM 0 HA ASN A 16 8.239 5.431 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.313 3.089 3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.204 3.858 4.555 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.144 7.010 3.771 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.824 6.598 3.416 1.00 0.00 H new ATOM 239 N LYS A 17 8.424 2.179 2.322 1.00 0.00 N ATOM 240 CA LYS A 17 9.316 1.066 2.006 1.00 0.00 C ATOM 241 C LYS A 17 8.559 -0.263 2.102 1.00 0.00 C ATOM 242 O LYS A 17 8.582 -0.909 3.151 1.00 0.00 O ATOM 243 CB LYS A 17 10.519 1.017 2.953 1.00 0.00 C ATOM 244 CG LYS A 17 11.573 0.010 2.526 1.00 0.00 C ATOM 245 CD LYS A 17 12.716 -0.048 3.530 1.00 0.00 C ATOM 246 CE LYS A 17 13.684 -1.174 3.198 1.00 0.00 C ATOM 247 NZ LYS A 17 13.020 -2.505 3.217 1.00 0.00 N ATOM 0 H LYS A 17 7.448 1.906 2.439 1.00 0.00 H new ATOM 0 HA LYS A 17 9.678 1.222 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.972 2.007 3.007 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.174 0.769 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.120 -0.976 2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.961 0.280 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.248 0.903 3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.315 -0.193 4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.118 -1.000 2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.505 -1.169 3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.738 -3.250 3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.353 -2.549 4.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.504 -2.648 2.325 1.00 0.00 H new ATOM 261 N VAL A 18 7.883 -0.683 1.042 1.00 0.00 N ATOM 262 CA VAL A 18 7.227 -1.989 1.047 1.00 0.00 C ATOM 263 C VAL A 18 6.894 -2.444 -0.376 1.00 0.00 C ATOM 264 O VAL A 18 6.258 -1.714 -1.137 1.00 0.00 O ATOM 265 CB VAL A 18 5.962 -2.008 1.960 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.219 -0.690 1.896 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.032 -3.154 1.587 1.00 0.00 C ATOM 0 H VAL A 18 7.773 -0.151 0.179 1.00 0.00 H new ATOM 0 HA VAL A 18 7.934 -2.702 1.471 1.00 0.00 H new ATOM 0 HB VAL A 18 6.303 -2.160 2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.343 -0.735 2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.875 0.114 2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.904 -0.500 0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.159 -3.142 2.240 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.712 -3.040 0.551 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.558 -4.102 1.702 1.00 0.00 H new ATOM 277 N PRO A 19 7.369 -3.648 -0.758 1.00 0.00 N ATOM 278 CA PRO A 19 7.114 -4.234 -2.082 1.00 0.00 C ATOM 279 C PRO A 19 5.624 -4.376 -2.392 1.00 0.00 C ATOM 280 O PRO A 19 4.826 -4.589 -1.478 1.00 0.00 O ATOM 281 CB PRO A 19 7.756 -5.624 -1.999 1.00 0.00 C ATOM 282 CG PRO A 19 8.761 -5.525 -0.905 1.00 0.00 C ATOM 283 CD PRO A 19 8.209 -4.527 0.076 1.00 0.00 C ATOM 0 HA PRO A 19 7.517 -3.602 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.011 -6.389 -1.781 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.227 -5.897 -2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.917 -6.494 -0.430 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.727 -5.200 -1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.626 -5.014 0.858 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.004 -3.970 0.571 1.00 0.00 H new ATOM 291 N PHE A 20 5.253 -4.271 -3.665 1.00 0.00 N ATOM 292 CA PHE A 20 3.840 -4.242 -4.051 1.00 0.00 C ATOM 293 C PHE A 20 3.064 -5.439 -3.491 1.00 0.00 C ATOM 294 O PHE A 20 1.983 -5.271 -2.922 1.00 0.00 O ATOM 295 CB PHE A 20 3.687 -4.194 -5.575 1.00 0.00 C ATOM 296 CG PHE A 20 2.269 -3.951 -6.015 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.789 -2.660 -6.152 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.419 -5.012 -6.286 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.488 -2.428 -6.554 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.117 -4.785 -6.687 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.349 -3.494 -6.821 1.00 0.00 C ATOM 0 H PHE A 20 5.906 -4.205 -4.446 1.00 0.00 H new ATOM 0 HA PHE A 20 3.417 -3.334 -3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.326 -3.406 -5.974 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.038 -5.135 -6.000 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.440 -1.824 -5.942 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.778 -6.025 -6.183 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.126 -1.416 -6.659 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.537 -5.619 -6.896 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.367 -3.317 -7.134 1.00 0.00 H new ATOM 311 N ASP A 21 3.621 -6.639 -3.630 1.00 0.00 N ATOM 312 CA ASP A 21 2.926 -7.857 -3.212 1.00 0.00 C ATOM 313 C ASP A 21 2.705 -7.871 -1.703 1.00 0.00 C ATOM 314 O ASP A 21 1.635 -8.254 -1.231 1.00 0.00 O ATOM 315 CB ASP A 21 3.697 -9.109 -3.645 1.00 0.00 C ATOM 316 CG ASP A 21 5.075 -9.201 -3.025 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.976 -8.454 -3.459 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.262 -10.024 -2.103 1.00 0.00 O ATOM 0 H ASP A 21 4.547 -6.796 -4.027 1.00 0.00 H new ATOM 0 HA ASP A 21 1.953 -7.864 -3.704 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.123 -9.995 -3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.793 -9.112 -4.731 1.00 0.00 H new ATOM 323 N GLN A 22 3.708 -7.446 -0.948 1.00 0.00 N ATOM 324 CA GLN A 22 3.573 -7.339 0.496 1.00 0.00 C ATOM 325 C GLN A 22 2.614 -6.199 0.847 1.00 0.00 C ATOM 326 O GLN A 22 1.851 -6.286 1.810 1.00 0.00 O ATOM 327 CB GLN A 22 4.939 -7.121 1.143 1.00 0.00 C ATOM 328 CG GLN A 22 4.889 -7.135 2.660 1.00 0.00 C ATOM 329 CD GLN A 22 4.480 -8.483 3.216 1.00 0.00 C ATOM 330 OE1 GLN A 22 3.297 -8.752 3.424 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.456 -9.341 3.464 1.00 0.00 N ATOM 0 H GLN A 22 4.621 -7.171 -1.311 1.00 0.00 H new ATOM 0 HA GLN A 22 3.160 -8.270 0.885 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.624 -7.897 0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.345 -6.167 0.808 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.869 -6.865 3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.187 -6.376 3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.424 -9.080 3.278 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.240 -10.264 3.841 1.00 0.00 H new ATOM 340 N CYS A 23 2.649 -5.138 0.044 1.00 0.00 N ATOM 341 CA CYS A 23 1.702 -4.027 0.186 1.00 0.00 C ATOM 342 C CYS A 23 0.278 -4.536 0.024 1.00 0.00 C ATOM 343 O CYS A 23 -0.624 -4.151 0.771 1.00 0.00 O ATOM 344 CB CYS A 23 1.975 -2.929 -0.857 1.00 0.00 C ATOM 345 SG CYS A 23 0.865 -1.489 -0.746 1.00 0.00 S ATOM 0 H CYS A 23 3.322 -5.021 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 23 1.830 -3.600 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.004 -2.588 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.889 -3.362 -1.853 1.00 0.00 H new ATOM 350 N TYR A 24 0.091 -5.422 -0.949 1.00 0.00 N ATOM 351 CA TYR A 24 -1.198 -6.047 -1.184 1.00 0.00 C ATOM 352 C TYR A 24 -1.696 -6.725 0.086 1.00 0.00 C ATOM 353 O TYR A 24 -2.881 -6.694 0.387 1.00 0.00 O ATOM 354 CB TYR A 24 -1.102 -7.073 -2.323 1.00 0.00 C ATOM 355 CG TYR A 24 -2.442 -7.618 -2.753 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.992 -8.732 -2.137 1.00 0.00 C ATOM 357 CD2 TYR A 24 -3.159 -7.013 -3.774 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.217 -9.228 -2.525 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.387 -7.502 -4.170 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.912 -8.611 -3.541 1.00 0.00 C ATOM 361 OH TYR A 24 -6.137 -9.104 -3.930 1.00 0.00 O ATOM 0 H TYR A 24 0.825 -5.723 -1.590 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.907 -5.271 -1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.615 -6.609 -3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.467 -7.900 -2.005 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.451 -9.219 -1.339 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.749 -6.144 -4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.630 -10.097 -2.035 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.933 -7.019 -4.967 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.495 -8.554 -4.658 1.00 0.00 H new ATOM 371 N GLN A 25 -0.776 -7.291 0.856 1.00 0.00 N ATOM 372 CA GLN A 25 -1.148 -8.055 2.042 1.00 0.00 C ATOM 373 C GLN A 25 -1.653 -7.134 3.148 1.00 0.00 C ATOM 374 O GLN A 25 -2.438 -7.550 3.997 1.00 0.00 O ATOM 375 CB GLN A 25 0.032 -8.899 2.551 1.00 0.00 C ATOM 376 CG GLN A 25 0.328 -10.146 1.704 1.00 0.00 C ATOM 377 CD GLN A 25 -0.596 -11.317 2.007 1.00 0.00 C ATOM 378 OE1 GLN A 25 -0.211 -12.476 1.848 1.00 0.00 O ATOM 379 NE2 GLN A 25 -1.808 -11.039 2.461 1.00 0.00 N ATOM 0 H GLN A 25 0.228 -7.237 0.683 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.955 -8.730 1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.925 -8.274 2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.174 -9.210 3.575 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.241 -9.888 0.649 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.360 -10.454 1.873 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.097 -10.068 2.582 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.453 -11.795 2.690 1.00 0.00 H new ATOM 388 N MET A 26 -1.205 -5.887 3.131 1.00 0.00 N ATOM 389 CA MET A 26 -1.653 -4.912 4.113 1.00 0.00 C ATOM 390 C MET A 26 -2.887 -4.151 3.618 1.00 0.00 C ATOM 391 O MET A 26 -3.879 -4.032 4.336 1.00 0.00 O ATOM 392 CB MET A 26 -0.520 -3.932 4.440 1.00 0.00 C ATOM 393 CG MET A 26 -0.935 -2.777 5.351 1.00 0.00 C ATOM 394 SD MET A 26 0.404 -1.596 5.631 1.00 0.00 S ATOM 395 CE MET A 26 0.749 -1.036 3.961 1.00 0.00 C ATOM 0 H MET A 26 -0.535 -5.528 2.451 1.00 0.00 H new ATOM 0 HA MET A 26 -1.932 -5.450 5.019 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.294 -4.480 4.915 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.128 -3.523 3.509 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.785 -2.258 4.909 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.268 -3.176 6.309 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.818 0.052 3.949 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.693 -1.463 3.622 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.054 -1.356 3.297 1.00 0.00 H new ATOM 405 N CYS A 27 -2.832 -3.652 2.390 1.00 0.00 N ATOM 406 CA CYS A 27 -3.898 -2.796 1.871 1.00 0.00 C ATOM 407 C CYS A 27 -5.134 -3.589 1.429 1.00 0.00 C ATOM 408 O CYS A 27 -6.236 -3.046 1.423 1.00 0.00 O ATOM 409 CB CYS A 27 -3.387 -1.945 0.704 1.00 0.00 C ATOM 410 SG CYS A 27 -1.856 -1.025 1.071 1.00 0.00 S ATOM 0 H CYS A 27 -2.068 -3.822 1.736 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.202 -2.149 2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.212 -2.593 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.164 -1.237 0.417 1.00 0.00 H new ATOM 415 N SER A 28 -4.968 -4.859 1.060 1.00 0.00 N ATOM 416 CA SER A 28 -6.117 -5.661 0.617 1.00 0.00 C ATOM 417 C SER A 28 -7.174 -5.798 1.727 1.00 0.00 C ATOM 418 O SER A 28 -8.350 -5.569 1.463 1.00 0.00 O ATOM 419 CB SER A 28 -5.701 -7.038 0.076 1.00 0.00 C ATOM 420 OG SER A 28 -6.789 -7.689 -0.558 1.00 0.00 O ATOM 0 H SER A 28 -4.073 -5.349 1.057 1.00 0.00 H new ATOM 0 HA SER A 28 -6.569 -5.118 -0.213 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.881 -6.921 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.330 -7.656 0.894 1.00 0.00 H new ATOM 0 HG SER A 28 -6.501 -8.036 -1.428 1.00 0.00 H new ATOM 426 N PRO A 29 -6.796 -6.171 2.979 1.00 0.00 N ATOM 427 CA PRO A 29 -7.744 -6.206 4.112 1.00 0.00 C ATOM 428 C PRO A 29 -8.511 -4.895 4.298 1.00 0.00 C ATOM 429 O PRO A 29 -9.662 -4.894 4.734 1.00 0.00 O ATOM 430 CB PRO A 29 -6.842 -6.468 5.315 1.00 0.00 C ATOM 431 CG PRO A 29 -5.706 -7.248 4.750 1.00 0.00 C ATOM 432 CD PRO A 29 -5.460 -6.658 3.385 1.00 0.00 C ATOM 0 HA PRO A 29 -8.519 -6.957 3.960 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.501 -5.537 5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.364 -7.028 6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.820 -7.166 5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.951 -8.308 4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.731 -5.849 3.422 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.074 -7.403 2.688 1.00 0.00 H new ATOM 440 N LEU A 30 -7.857 -3.788 3.972 1.00 0.00 N ATOM 441 CA LEU A 30 -8.484 -2.469 4.019 1.00 0.00 C ATOM 442 C LEU A 30 -9.564 -2.393 2.943 1.00 0.00 C ATOM 443 O LEU A 30 -10.707 -2.005 3.203 1.00 0.00 O ATOM 444 CB LEU A 30 -7.408 -1.384 3.783 1.00 0.00 C ATOM 445 CG LEU A 30 -7.778 0.074 4.130 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.596 0.983 3.832 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.997 0.559 3.357 1.00 0.00 C ATOM 0 H LEU A 30 -6.883 -3.776 3.669 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.942 -2.303 4.994 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.525 -1.654 4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.122 -1.417 2.732 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.025 0.106 5.191 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.858 2.012 4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.739 0.674 4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.343 0.915 2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.218 1.589 3.635 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.794 0.508 2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.853 -0.072 3.594 1.00 0.00 H new ATOM 459 N GLU A 31 -9.190 -2.800 1.746 1.00 0.00 N ATOM 460 CA GLU A 31 -10.047 -2.676 0.574 1.00 0.00 C ATOM 461 C GLU A 31 -11.150 -3.739 0.606 1.00 0.00 C ATOM 462 O GLU A 31 -12.316 -3.421 0.853 1.00 0.00 O ATOM 463 CB GLU A 31 -9.180 -2.782 -0.696 1.00 0.00 C ATOM 464 CG GLU A 31 -9.843 -2.293 -1.987 1.00 0.00 C ATOM 465 CD GLU A 31 -10.860 -3.260 -2.547 1.00 0.00 C ATOM 466 OE1 GLU A 31 -12.060 -2.920 -2.554 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.462 -4.356 -2.998 1.00 0.00 O ATOM 0 H GLU A 31 -8.284 -3.227 1.554 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.541 -1.704 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.265 -2.211 -0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.887 -3.823 -0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.330 -1.337 -1.796 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.072 -2.114 -2.737 1.00 0.00 H new