USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 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=-0.00539 K(o=-0.0054,f=-1.1) USER MOD Set 1.2: A 25 GLN :FLIP amide:sc= 0 F(o=-0.86,f=-0.0054) USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= 0.576 F(o=-2.3!,f=0.58) USER MOD Single : A 4 GLN : amide:sc= -1.8 K(o=-1.8,f=-2.4!) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.103 (180deg=-0.399) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0841 X(o=0.084,f=-0.069) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0111 F(o=-0.85,f=-0.011) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 138:sc= -0.459 (180deg=-1.94) USER MOD Single : A 28 SER OG : rot -81:sc= -2.33! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.918 5.604 -1.609 1.00 0.00 N ATOM 36 CA GLN A 4 -9.994 6.733 -1.595 1.00 0.00 C ATOM 37 C GLN A 4 -8.829 6.500 -0.636 1.00 0.00 C ATOM 38 O GLN A 4 -7.696 6.902 -0.907 1.00 0.00 O ATOM 39 CB GLN A 4 -10.736 8.027 -1.223 1.00 0.00 C ATOM 40 CG GLN A 4 -11.313 8.032 0.195 1.00 0.00 C ATOM 41 CD GLN A 4 -12.525 7.127 0.369 1.00 0.00 C ATOM 42 OE1 GLN A 4 -12.722 6.537 1.430 1.00 0.00 O ATOM 43 NE2 GLN A 4 -13.355 7.021 -0.660 1.00 0.00 N ATOM 0 HA GLN A 4 -9.582 6.832 -2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.051 8.869 -1.328 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -11.547 8.185 -1.934 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.536 7.722 0.894 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.592 9.052 0.460 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -13.161 7.524 -1.526 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -14.187 6.436 -0.586 1.00 0.00 H new ATOM 52 N GLN A 5 -9.110 5.836 0.473 1.00 0.00 N ATOM 53 CA GLN A 5 -8.087 5.569 1.478 1.00 0.00 C ATOM 54 C GLN A 5 -7.185 4.430 1.023 1.00 0.00 C ATOM 55 O GLN A 5 -5.986 4.417 1.302 1.00 0.00 O ATOM 56 CB GLN A 5 -8.711 5.216 2.829 1.00 0.00 C ATOM 57 CG GLN A 5 -9.657 6.277 3.389 1.00 0.00 C ATOM 58 CD GLN A 5 -10.296 5.858 4.702 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.571 5.094 5.507 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -11.434 6.225 4.995 1.00 0.00 N flip ATOM 0 H GLN A 5 -10.035 5.472 0.702 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.497 6.478 1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.257 4.278 2.728 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.912 5.044 3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.107 7.206 3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.439 6.483 2.658 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.962 6.813 4.350 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.849 5.941 5.883 1.00 0.00 H new ATOM 69 N ALA A 6 -7.774 3.474 0.321 1.00 0.00 N ATOM 70 CA ALA A 6 -7.026 2.347 -0.214 1.00 0.00 C ATOM 71 C ALA A 6 -6.013 2.812 -1.244 1.00 0.00 C ATOM 72 O ALA A 6 -4.895 2.303 -1.300 1.00 0.00 O ATOM 73 CB ALA A 6 -7.957 1.322 -0.827 1.00 0.00 C ATOM 0 H ALA A 6 -8.771 3.457 0.108 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.492 1.880 0.614 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.373 0.489 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.646 0.955 -0.066 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.523 1.783 -1.637 1.00 0.00 H new ATOM 79 N LYS A 7 -6.406 3.792 -2.047 1.00 0.00 N ATOM 80 CA LYS A 7 -5.511 4.348 -3.052 1.00 0.00 C ATOM 81 C LYS A 7 -4.301 4.987 -2.371 1.00 0.00 C ATOM 82 O LYS A 7 -3.184 4.935 -2.883 1.00 0.00 O ATOM 83 CB LYS A 7 -6.255 5.368 -3.919 1.00 0.00 C ATOM 84 CG LYS A 7 -5.460 5.846 -5.125 1.00 0.00 C ATOM 85 CD LYS A 7 -5.062 4.680 -6.032 1.00 0.00 C ATOM 86 CE LYS A 7 -4.357 5.167 -7.297 1.00 0.00 C ATOM 87 NZ LYS A 7 -5.207 6.103 -8.079 1.00 0.00 N ATOM 0 H LYS A 7 -7.333 4.216 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.159 3.547 -3.702 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.189 4.925 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.519 6.229 -3.305 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.053 6.563 -5.692 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.565 6.368 -4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.405 4.002 -5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.951 4.112 -6.306 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.425 5.663 -7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.093 4.311 -7.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.814 6.212 -9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.173 5.724 -8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.229 7.029 -7.607 1.00 0.00 H new ATOM 101 N TYR A 8 -4.536 5.563 -1.195 1.00 0.00 N ATOM 102 CA TYR A 8 -3.465 6.129 -0.383 1.00 0.00 C ATOM 103 C TYR A 8 -2.541 5.021 0.126 1.00 0.00 C ATOM 104 O TYR A 8 -1.319 5.175 0.137 1.00 0.00 O ATOM 105 CB TYR A 8 -4.057 6.914 0.796 1.00 0.00 C ATOM 106 CG TYR A 8 -3.021 7.554 1.691 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.632 6.943 2.876 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.434 8.764 1.352 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.686 7.520 3.698 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.486 9.349 2.170 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.117 8.723 3.342 1.00 0.00 C ATOM 112 OH TYR A 8 -0.171 9.299 4.158 1.00 0.00 O ATOM 0 H TYR A 8 -5.465 5.650 -0.782 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.880 6.811 -1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.716 7.690 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.673 6.242 1.394 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.077 6.001 3.159 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.722 9.256 0.435 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.393 7.031 4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.037 10.291 1.893 1.00 0.00 H new ATOM 0 HH TYR A 8 0.131 10.144 3.763 1.00 0.00 H new ATOM 122 N CYS A 9 -3.139 3.904 0.536 1.00 0.00 N ATOM 123 CA CYS A 9 -2.382 2.750 1.027 1.00 0.00 C ATOM 124 C CYS A 9 -1.429 2.248 -0.054 1.00 0.00 C ATOM 125 O CYS A 9 -0.244 2.034 0.198 1.00 0.00 O ATOM 126 CB CYS A 9 -3.339 1.622 1.457 1.00 0.00 C ATOM 127 SG CYS A 9 -2.539 0.233 2.332 1.00 0.00 S ATOM 0 H CYS A 9 -4.150 3.772 0.538 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.799 3.060 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.109 2.044 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.842 1.234 0.571 1.00 0.00 H new ATOM 132 N TYR A 10 -1.951 2.096 -1.267 1.00 0.00 N ATOM 133 CA TYR A 10 -1.160 1.596 -2.386 1.00 0.00 C ATOM 134 C TYR A 10 -0.136 2.625 -2.863 1.00 0.00 C ATOM 135 O TYR A 10 0.920 2.260 -3.376 1.00 0.00 O ATOM 136 CB TYR A 10 -2.065 1.183 -3.554 1.00 0.00 C ATOM 137 CG TYR A 10 -2.788 -0.126 -3.335 1.00 0.00 C ATOM 138 CD1 TYR A 10 -4.121 -0.163 -2.939 1.00 0.00 C ATOM 139 CD2 TYR A 10 -2.133 -1.330 -3.535 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.773 -1.364 -2.749 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.777 -2.534 -3.348 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.099 -2.548 -2.955 1.00 0.00 C ATOM 143 OH TYR A 10 -4.746 -3.748 -2.762 1.00 0.00 O ATOM 0 H TYR A 10 -2.920 2.312 -1.500 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.619 0.721 -2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.801 1.969 -3.726 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.462 1.107 -4.459 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.654 0.763 -2.778 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.098 -1.325 -3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.808 -1.376 -2.440 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.249 -3.462 -3.508 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.130 -4.486 -2.951 1.00 0.00 H new ATOM 153 N GLU A 11 -0.442 3.906 -2.708 1.00 0.00 N ATOM 154 CA GLU A 11 0.496 4.947 -3.101 1.00 0.00 C ATOM 155 C GLU A 11 1.694 4.979 -2.152 1.00 0.00 C ATOM 156 O GLU A 11 2.843 4.873 -2.586 1.00 0.00 O ATOM 157 CB GLU A 11 -0.185 6.327 -3.143 1.00 0.00 C ATOM 158 CG GLU A 11 0.740 7.444 -3.609 1.00 0.00 C ATOM 159 CD GLU A 11 0.098 8.814 -3.523 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.801 9.106 -4.339 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.499 9.617 -2.654 1.00 0.00 O ATOM 0 H GLU A 11 -1.321 4.246 -2.318 1.00 0.00 H new ATOM 0 HA GLU A 11 0.849 4.712 -4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.047 6.278 -3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.562 6.568 -2.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.647 7.434 -3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.042 7.253 -4.639 1.00 0.00 H new ATOM 168 N GLN A 12 1.422 5.074 -0.854 1.00 0.00 N ATOM 169 CA GLN A 12 2.467 5.332 0.127 1.00 0.00 C ATOM 170 C GLN A 12 3.252 4.082 0.493 1.00 0.00 C ATOM 171 O GLN A 12 4.369 4.186 0.984 1.00 0.00 O ATOM 172 CB GLN A 12 1.865 5.961 1.385 1.00 0.00 C ATOM 173 CG GLN A 12 1.204 7.298 1.122 1.00 0.00 C ATOM 174 CD GLN A 12 2.167 8.471 1.183 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.432 8.229 0.892 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.776 9.590 1.508 1.00 0.00 N flip ATOM 0 H GLN A 12 0.487 4.976 -0.459 1.00 0.00 H new ATOM 0 HA GLN A 12 3.170 6.027 -0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.131 5.277 1.811 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.650 6.091 2.130 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.733 7.275 0.139 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.409 7.452 1.852 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.791 9.743 1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.436 10.366 1.559 1.00 0.00 H new ATOM 185 N CYS A 13 2.689 2.909 0.231 1.00 0.00 N ATOM 186 CA CYS A 13 3.320 1.658 0.641 1.00 0.00 C ATOM 187 C CYS A 13 4.733 1.536 0.056 1.00 0.00 C ATOM 188 O CYS A 13 5.705 1.373 0.794 1.00 0.00 O ATOM 189 CB CYS A 13 2.446 0.462 0.225 1.00 0.00 C ATOM 190 SG CYS A 13 2.238 0.275 -1.576 1.00 0.00 S ATOM 0 H CYS A 13 1.802 2.796 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 13 3.412 1.658 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.887 -0.451 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.463 0.569 0.683 1.00 0.00 H new ATOM 195 N ASN A 14 4.847 1.642 -1.262 1.00 0.00 N ATOM 196 CA ASN A 14 6.155 1.583 -1.925 1.00 0.00 C ATOM 197 C ASN A 14 6.981 2.827 -1.612 1.00 0.00 C ATOM 198 O ASN A 14 8.212 2.774 -1.587 1.00 0.00 O ATOM 199 CB ASN A 14 6.005 1.443 -3.447 1.00 0.00 C ATOM 200 CG ASN A 14 5.349 0.141 -3.881 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.629 0.107 -4.880 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.602 -0.946 -3.166 1.00 0.00 N ATOM 0 H ASN A 14 4.057 1.769 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 14 6.670 0.703 -1.540 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.416 2.279 -3.823 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.990 1.514 -3.908 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.197 -1.841 -3.438 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.202 -0.887 -2.343 1.00 0.00 H new ATOM 209 N VAL A 15 6.305 3.943 -1.367 1.00 0.00 N ATOM 210 CA VAL A 15 6.986 5.198 -1.079 1.00 0.00 C ATOM 211 C VAL A 15 7.680 5.127 0.276 1.00 0.00 C ATOM 212 O VAL A 15 8.793 5.627 0.434 1.00 0.00 O ATOM 213 CB VAL A 15 6.020 6.407 -1.109 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.732 7.684 -0.678 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.422 6.588 -2.500 1.00 0.00 C ATOM 0 H VAL A 15 5.287 4.004 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 15 7.728 5.346 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 15 5.213 6.205 -0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.032 8.519 -0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.111 7.564 0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.563 7.883 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.746 7.443 -2.497 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.222 6.760 -3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.870 5.690 -2.778 1.00 0.00 H new ATOM 225 N ASN A 16 7.029 4.499 1.252 1.00 0.00 N ATOM 226 CA ASN A 16 7.643 4.325 2.561 1.00 0.00 C ATOM 227 C ASN A 16 8.816 3.366 2.438 1.00 0.00 C ATOM 228 O ASN A 16 9.964 3.802 2.396 1.00 0.00 O ATOM 229 CB ASN A 16 6.633 3.779 3.583 1.00 0.00 C ATOM 230 CG ASN A 16 5.446 4.694 3.815 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.662 5.994 3.732 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.337 4.230 4.079 1.00 0.00 N flip ATOM 0 H ASN A 16 6.091 4.108 1.162 1.00 0.00 H new ATOM 0 HA ASN A 16 7.987 5.297 2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.272 2.809 3.241 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.143 3.613 4.532 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.207 3.220 4.135 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.548 4.856 4.242 1.00 0.00 H new ATOM 239 N LYS A 17 8.502 2.072 2.320 1.00 0.00 N ATOM 240 CA LYS A 17 9.474 1.022 2.002 1.00 0.00 C ATOM 241 C LYS A 17 8.803 -0.349 2.070 1.00 0.00 C ATOM 242 O LYS A 17 8.883 -1.015 3.102 1.00 0.00 O ATOM 243 CB LYS A 17 10.674 1.035 2.962 1.00 0.00 C ATOM 244 CG LYS A 17 11.913 1.713 2.392 1.00 0.00 C ATOM 245 CD LYS A 17 13.046 1.748 3.409 1.00 0.00 C ATOM 246 CE LYS A 17 14.193 2.614 2.914 1.00 0.00 C ATOM 247 NZ LYS A 17 15.295 2.707 3.904 1.00 0.00 N ATOM 0 H LYS A 17 7.553 1.720 2.444 1.00 0.00 H new ATOM 0 HA LYS A 17 9.840 1.218 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.385 1.543 3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.924 0.008 3.229 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.241 1.182 1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.665 2.729 2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.676 2.135 4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.404 0.735 3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.579 2.204 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.821 3.614 2.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.054 3.307 3.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.935 3.123 4.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.669 1.756 4.097 1.00 0.00 H new ATOM 261 N VAL A 18 8.155 -0.794 0.995 1.00 0.00 N ATOM 262 CA VAL A 18 7.563 -2.132 0.987 1.00 0.00 C ATOM 263 C VAL A 18 7.577 -2.704 -0.433 1.00 0.00 C ATOM 264 O VAL A 18 7.412 -1.966 -1.408 1.00 0.00 O ATOM 265 CB VAL A 18 6.091 -2.175 1.521 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.860 -1.214 2.683 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.092 -1.934 0.402 1.00 0.00 C ATOM 0 H VAL A 18 8.027 -0.261 0.135 1.00 0.00 H new ATOM 0 HA VAL A 18 8.175 -2.729 1.663 1.00 0.00 H new ATOM 0 HB VAL A 18 5.930 -3.180 1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.824 -1.285 3.013 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.523 -1.475 3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.068 -0.194 2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.080 -1.970 0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.272 -0.955 -0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.207 -2.704 -0.361 1.00 0.00 H new ATOM 277 N PRO A 19 7.821 -4.013 -0.561 1.00 0.00 N ATOM 278 CA PRO A 19 7.628 -4.745 -1.819 1.00 0.00 C ATOM 279 C PRO A 19 6.152 -4.785 -2.223 1.00 0.00 C ATOM 280 O PRO A 19 5.281 -4.649 -1.360 1.00 0.00 O ATOM 281 CB PRO A 19 8.129 -6.160 -1.503 1.00 0.00 C ATOM 282 CG PRO A 19 8.953 -6.021 -0.268 1.00 0.00 C ATOM 283 CD PRO A 19 8.352 -4.876 0.498 1.00 0.00 C ATOM 0 HA PRO A 19 8.155 -4.277 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.296 -6.845 -1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.720 -6.561 -2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.933 -6.938 0.320 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.996 -5.822 -0.514 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.568 -5.212 1.176 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.097 -4.360 1.103 1.00 0.00 H new ATOM 291 N PHE A 20 5.854 -4.949 -3.509 1.00 0.00 N ATOM 292 CA PHE A 20 4.463 -4.899 -3.972 1.00 0.00 C ATOM 293 C PHE A 20 3.580 -5.908 -3.230 1.00 0.00 C ATOM 294 O PHE A 20 2.475 -5.571 -2.809 1.00 0.00 O ATOM 295 CB PHE A 20 4.355 -5.132 -5.482 1.00 0.00 C ATOM 296 CG PHE A 20 2.963 -4.912 -6.005 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.542 -3.646 -6.374 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.072 -5.968 -6.116 1.00 0.00 C ATOM 299 CE1 PHE A 20 1.260 -3.435 -6.844 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.788 -5.765 -6.586 1.00 0.00 C ATOM 301 CZ PHE A 20 0.383 -4.497 -6.950 1.00 0.00 C ATOM 0 H PHE A 20 6.543 -5.116 -4.243 1.00 0.00 H new ATOM 0 HA PHE A 20 4.104 -3.894 -3.751 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.043 -4.463 -5.999 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.668 -6.150 -5.712 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.224 -2.813 -6.293 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.385 -6.962 -5.832 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.944 -2.442 -7.128 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.104 -6.596 -6.668 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.619 -4.335 -7.318 1.00 0.00 H new ATOM 311 N ASP A 21 4.075 -7.128 -3.058 1.00 0.00 N ATOM 312 CA ASP A 21 3.321 -8.174 -2.365 1.00 0.00 C ATOM 313 C ASP A 21 2.999 -7.760 -0.931 1.00 0.00 C ATOM 314 O ASP A 21 1.914 -8.037 -0.426 1.00 0.00 O ATOM 315 CB ASP A 21 4.091 -9.497 -2.372 1.00 0.00 C ATOM 316 CG ASP A 21 5.498 -9.365 -1.829 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.374 -8.862 -2.562 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.737 -9.769 -0.673 1.00 0.00 O ATOM 0 H ASP A 21 4.995 -7.420 -3.388 1.00 0.00 H new ATOM 0 HA ASP A 21 2.383 -8.315 -2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.546 -10.231 -1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.135 -9.880 -3.392 1.00 0.00 H new ATOM 323 N GLN A 22 3.945 -7.087 -0.287 1.00 0.00 N ATOM 324 CA GLN A 22 3.722 -6.520 1.036 1.00 0.00 C ATOM 325 C GLN A 22 2.651 -5.432 0.965 1.00 0.00 C ATOM 326 O GLN A 22 1.794 -5.327 1.841 1.00 0.00 O ATOM 327 CB GLN A 22 5.031 -5.947 1.583 1.00 0.00 C ATOM 328 CG GLN A 22 4.873 -5.186 2.886 1.00 0.00 C ATOM 329 CD GLN A 22 4.512 -6.070 4.057 1.00 0.00 C ATOM 330 OE1 GLN A 22 3.339 -6.289 4.340 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.517 -6.573 4.752 1.00 0.00 N ATOM 0 H GLN A 22 4.879 -6.920 -0.663 1.00 0.00 H new ATOM 0 HA GLN A 22 3.375 -7.305 1.708 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.738 -6.763 1.734 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.465 -5.282 0.836 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.803 -4.663 3.108 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.102 -4.426 2.763 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.478 -6.365 4.482 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.331 -7.169 5.559 1.00 0.00 H new ATOM 340 N CYS A 23 2.700 -4.631 -0.093 1.00 0.00 N ATOM 341 CA CYS A 23 1.692 -3.590 -0.305 1.00 0.00 C ATOM 342 C CYS A 23 0.318 -4.228 -0.450 1.00 0.00 C ATOM 343 O CYS A 23 -0.648 -3.813 0.193 1.00 0.00 O ATOM 344 CB CYS A 23 2.009 -2.742 -1.551 1.00 0.00 C ATOM 345 SG CYS A 23 0.946 -1.277 -1.748 1.00 0.00 S ATOM 0 H CYS A 23 3.420 -4.678 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 23 1.702 -2.929 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.049 -2.418 -1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.912 -3.369 -2.437 1.00 0.00 H new ATOM 350 N TYR A 24 0.252 -5.266 -1.268 1.00 0.00 N ATOM 351 CA TYR A 24 -0.990 -5.975 -1.504 1.00 0.00 C ATOM 352 C TYR A 24 -1.488 -6.620 -0.216 1.00 0.00 C ATOM 353 O TYR A 24 -2.673 -6.561 0.087 1.00 0.00 O ATOM 354 CB TYR A 24 -0.798 -7.041 -2.591 1.00 0.00 C ATOM 355 CG TYR A 24 -2.091 -7.508 -3.213 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.839 -8.526 -2.638 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.558 -6.929 -4.383 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.019 -8.950 -3.212 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.736 -7.348 -4.963 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.464 -8.360 -4.375 1.00 0.00 C ATOM 361 OH TYR A 24 -5.641 -8.779 -4.951 1.00 0.00 O ATOM 0 H TYR A 24 1.051 -5.636 -1.782 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.737 -5.258 -1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.153 -6.639 -3.372 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.281 -7.898 -2.160 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.492 -8.993 -1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.990 -6.137 -4.847 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.592 -9.741 -2.752 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.087 -6.886 -5.874 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.810 -8.259 -5.764 1.00 0.00 H new ATOM 371 N GLN A 25 -0.578 -7.191 0.564 1.00 0.00 N ATOM 372 CA GLN A 25 -0.976 -7.974 1.733 1.00 0.00 C ATOM 373 C GLN A 25 -1.478 -7.064 2.852 1.00 0.00 C ATOM 374 O GLN A 25 -2.258 -7.488 3.703 1.00 0.00 O ATOM 375 CB GLN A 25 0.181 -8.869 2.233 1.00 0.00 C ATOM 376 CG GLN A 25 1.089 -8.218 3.271 1.00 0.00 C ATOM 377 CD GLN A 25 2.134 -9.178 3.812 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.558 -10.126 2.992 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 2.558 -9.068 4.963 1.00 0.00 N flip ATOM 0 H GLN A 25 0.429 -7.130 0.413 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.794 -8.627 1.429 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.240 -9.779 2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.786 -9.168 1.377 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.587 -7.357 2.825 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.483 -7.843 4.096 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.208 -8.324 5.567 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.260 -9.721 5.313 1.00 0.00 H new ATOM 388 N MET A 26 -1.042 -5.813 2.842 1.00 0.00 N ATOM 389 CA MET A 26 -1.473 -4.859 3.850 1.00 0.00 C ATOM 390 C MET A 26 -2.765 -4.155 3.430 1.00 0.00 C ATOM 391 O MET A 26 -3.683 -3.999 4.234 1.00 0.00 O ATOM 392 CB MET A 26 -0.366 -3.828 4.104 1.00 0.00 C ATOM 393 CG MET A 26 -0.791 -2.656 4.989 1.00 0.00 C ATOM 394 SD MET A 26 0.506 -1.407 5.169 1.00 0.00 S ATOM 395 CE MET A 26 0.814 -0.953 3.462 1.00 0.00 C ATOM 0 H MET A 26 -0.393 -5.437 2.150 1.00 0.00 H new ATOM 0 HA MET A 26 -1.673 -5.405 4.772 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.483 -4.330 4.568 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.021 -3.439 3.146 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.681 -2.191 4.565 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.066 -3.032 5.974 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.929 0.128 3.388 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.726 -1.440 3.115 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.025 -1.272 2.844 1.00 0.00 H new ATOM 405 N CYS A 27 -2.839 -3.738 2.172 1.00 0.00 N ATOM 406 CA CYS A 27 -3.968 -2.934 1.714 1.00 0.00 C ATOM 407 C CYS A 27 -5.184 -3.783 1.316 1.00 0.00 C ATOM 408 O CYS A 27 -6.314 -3.291 1.357 1.00 0.00 O ATOM 409 CB CYS A 27 -3.546 -2.038 0.541 1.00 0.00 C ATOM 410 SG CYS A 27 -2.030 -1.064 0.851 1.00 0.00 S ATOM 0 H CYS A 27 -2.140 -3.940 1.457 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.273 -2.315 2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.391 -2.661 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.363 -1.354 0.308 1.00 0.00 H new ATOM 415 N SER A 28 -4.979 -5.048 0.938 1.00 0.00 N ATOM 416 CA SER A 28 -6.099 -5.892 0.505 1.00 0.00 C ATOM 417 C SER A 28 -7.148 -6.124 1.615 1.00 0.00 C ATOM 418 O SER A 28 -8.339 -5.978 1.348 1.00 0.00 O ATOM 419 CB SER A 28 -5.623 -7.222 -0.110 1.00 0.00 C ATOM 420 OG SER A 28 -4.738 -7.925 0.744 1.00 0.00 O ATOM 0 H SER A 28 -4.067 -5.505 0.922 1.00 0.00 H new ATOM 0 HA SER A 28 -6.602 -5.330 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.488 -7.849 -0.328 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.126 -7.023 -1.060 1.00 0.00 H new ATOM 0 HG SER A 28 -3.835 -7.555 0.655 1.00 0.00 H new ATOM 426 N PRO A 29 -6.756 -6.474 2.873 1.00 0.00 N ATOM 427 CA PRO A 29 -7.722 -6.636 3.979 1.00 0.00 C ATOM 428 C PRO A 29 -8.499 -5.352 4.284 1.00 0.00 C ATOM 429 O PRO A 29 -9.510 -5.374 4.988 1.00 0.00 O ATOM 430 CB PRO A 29 -6.846 -7.021 5.176 1.00 0.00 C ATOM 431 CG PRO A 29 -5.623 -7.609 4.562 1.00 0.00 C ATOM 432 CD PRO A 29 -5.386 -6.804 3.313 1.00 0.00 C ATOM 0 HA PRO A 29 -8.484 -7.375 3.733 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.605 -6.152 5.789 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.350 -7.738 5.824 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.772 -7.545 5.240 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.767 -8.664 4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.799 -5.908 3.514 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.846 -7.376 2.559 1.00 0.00 H new ATOM 440 N LEU A 30 -8.016 -4.243 3.752 1.00 0.00 N ATOM 441 CA LEU A 30 -8.676 -2.955 3.903 1.00 0.00 C ATOM 442 C LEU A 30 -9.714 -2.760 2.804 1.00 0.00 C ATOM 443 O LEU A 30 -10.903 -2.572 3.073 1.00 0.00 O ATOM 444 CB LEU A 30 -7.635 -1.822 3.859 1.00 0.00 C ATOM 445 CG LEU A 30 -8.199 -0.426 3.561 1.00 0.00 C ATOM 446 CD1 LEU A 30 -9.198 0.010 4.625 1.00 0.00 C ATOM 447 CD2 LEU A 30 -7.069 0.587 3.438 1.00 0.00 C ATOM 0 H LEU A 30 -7.157 -4.208 3.204 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.183 -2.931 4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.116 -1.790 4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.890 -2.064 3.101 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.730 -0.475 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.577 1.003 4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.027 -0.697 4.658 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.706 0.037 5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.485 1.572 3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.509 0.622 4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.403 0.293 2.627 1.00 0.00 H new ATOM 459 N GLU A 31 -9.252 -2.823 1.569 1.00 0.00 N ATOM 460 CA GLU A 31 -10.096 -2.548 0.414 1.00 0.00 C ATOM 461 C GLU A 31 -11.066 -3.696 0.158 1.00 0.00 C ATOM 462 O GLU A 31 -12.273 -3.481 0.022 1.00 0.00 O ATOM 463 CB GLU A 31 -9.213 -2.298 -0.818 1.00 0.00 C ATOM 464 CG GLU A 31 -9.943 -1.711 -2.037 1.00 0.00 C ATOM 465 CD GLU A 31 -10.870 -2.697 -2.719 1.00 0.00 C ATOM 466 OE1 GLU A 31 -12.076 -2.393 -2.847 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.403 -3.781 -3.124 1.00 0.00 O ATOM 0 H GLU A 31 -8.289 -3.064 1.336 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.689 -1.656 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.407 -1.621 -0.536 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.750 -3.240 -1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.519 -0.841 -1.721 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.205 -1.360 -2.758 1.00 0.00 H new