USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 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 180:sc= 0 USER MOD Set 1.2: A 12 GLN :FLIP amide:sc= 0.674 F(o=-2.5!,f=0.67) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.159 F(o=-1.1,f=-0.16) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= -0.0334 (180deg=-0.185) USER MOD Single : A 10 TYR OH : rot 40:sc= 1.29 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.435 F(o=-5.4!,f=-0.44) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0164 F(o=-1,f=-0.016) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= -0.0255 (180deg=-0.233) USER MOD Single : A 22 GLN :FLIP amide:sc= -2.15! C(o=-3.4!,f=-2.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0452 K(o=-0.045,f=-0.59) USER MOD Single : A 26 MET CE :methyl 149:sc= -0.314 (180deg=-1.35) USER MOD Single : A 28 SER OG : rot -102:sc= -2.24! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.502 5.753 -2.022 1.00 0.00 N ATOM 36 CA GLN A 4 -9.506 6.800 -1.787 1.00 0.00 C ATOM 37 C GLN A 4 -8.483 6.343 -0.755 1.00 0.00 C ATOM 38 O GLN A 4 -7.280 6.548 -0.925 1.00 0.00 O ATOM 39 CB GLN A 4 -10.160 8.104 -1.311 1.00 0.00 C ATOM 40 CG GLN A 4 -11.058 8.794 -2.338 1.00 0.00 C ATOM 41 CD GLN A 4 -11.649 10.087 -1.793 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.043 10.752 -0.950 1.00 0.00 O ATOM 43 NE2 GLN A 4 -12.835 10.454 -2.259 1.00 0.00 N ATOM 0 HA GLN A 4 -9.006 6.990 -2.737 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.751 7.891 -0.420 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.374 8.799 -1.014 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.482 9.008 -3.238 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.864 8.120 -2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -13.309 9.880 -2.956 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -13.273 11.310 -1.920 1.00 0.00 H new ATOM 52 N GLN A 5 -8.964 5.714 0.308 1.00 0.00 N ATOM 53 CA GLN A 5 -8.080 5.219 1.358 1.00 0.00 C ATOM 54 C GLN A 5 -7.231 4.067 0.843 1.00 0.00 C ATOM 55 O GLN A 5 -6.056 3.942 1.191 1.00 0.00 O ATOM 56 CB GLN A 5 -8.868 4.775 2.590 1.00 0.00 C ATOM 57 CG GLN A 5 -9.497 5.928 3.369 1.00 0.00 C ATOM 58 CD GLN A 5 -8.468 6.866 3.975 1.00 0.00 C ATOM 59 OE1 GLN A 5 -7.313 6.339 4.351 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -8.716 8.063 4.115 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.955 5.534 0.467 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.427 6.041 1.650 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.655 4.088 2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.205 4.220 3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.150 6.494 2.705 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.124 5.523 4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.616 8.436 3.814 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.021 8.682 4.532 1.00 0.00 H new ATOM 69 N ALA A 6 -7.833 3.232 0.009 1.00 0.00 N ATOM 70 CA ALA A 6 -7.117 2.123 -0.603 1.00 0.00 C ATOM 71 C ALA A 6 -5.988 2.634 -1.480 1.00 0.00 C ATOM 72 O ALA A 6 -4.870 2.124 -1.422 1.00 0.00 O ATOM 73 CB ALA A 6 -8.058 1.248 -1.418 1.00 0.00 C ATOM 0 H ALA A 6 -8.815 3.301 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.693 1.517 0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.497 0.427 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.835 0.845 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.518 1.844 -2.207 1.00 0.00 H new ATOM 79 N LYS A 7 -6.270 3.661 -2.272 1.00 0.00 N ATOM 80 CA LYS A 7 -5.271 4.207 -3.174 1.00 0.00 C ATOM 81 C LYS A 7 -4.142 4.854 -2.380 1.00 0.00 C ATOM 82 O LYS A 7 -2.979 4.791 -2.773 1.00 0.00 O ATOM 83 CB LYS A 7 -5.896 5.217 -4.143 1.00 0.00 C ATOM 84 CG LYS A 7 -4.971 5.604 -5.289 1.00 0.00 C ATOM 85 CD LYS A 7 -4.526 4.367 -6.078 1.00 0.00 C ATOM 86 CE LYS A 7 -3.591 4.729 -7.229 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.366 5.420 -6.754 1.00 0.00 N ATOM 0 H LYS A 7 -7.176 4.128 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.860 3.388 -3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.814 4.797 -4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.175 6.115 -3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.482 6.300 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.097 6.123 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.023 3.671 -5.407 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.403 3.853 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.311 3.823 -7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.118 5.370 -7.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.665 5.452 -7.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.605 6.389 -6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.968 4.904 -5.944 1.00 0.00 H new ATOM 101 N TYR A 8 -4.495 5.457 -1.249 1.00 0.00 N ATOM 102 CA TYR A 8 -3.513 6.059 -0.357 1.00 0.00 C ATOM 103 C TYR A 8 -2.592 4.982 0.214 1.00 0.00 C ATOM 104 O TYR A 8 -1.380 5.176 0.312 1.00 0.00 O ATOM 105 CB TYR A 8 -4.215 6.808 0.779 1.00 0.00 C ATOM 106 CG TYR A 8 -3.293 7.662 1.618 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.804 7.209 2.838 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.919 8.926 1.190 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.968 7.996 3.608 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.084 9.719 1.951 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.611 9.251 3.158 1.00 0.00 C ATOM 112 OH TYR A 8 -0.782 10.043 3.921 1.00 0.00 O ATOM 0 H TYR A 8 -5.460 5.541 -0.928 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.914 6.770 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.994 7.442 0.355 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.710 6.084 1.426 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.082 6.226 3.190 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.287 9.297 0.245 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.597 7.632 4.555 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.803 10.702 1.602 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.628 10.894 3.461 1.00 0.00 H new ATOM 122 N CYS A 9 -3.179 3.845 0.571 1.00 0.00 N ATOM 123 CA CYS A 9 -2.424 2.728 1.129 1.00 0.00 C ATOM 124 C CYS A 9 -1.395 2.220 0.119 1.00 0.00 C ATOM 125 O CYS A 9 -0.218 2.064 0.448 1.00 0.00 O ATOM 126 CB CYS A 9 -3.375 1.592 1.551 1.00 0.00 C ATOM 127 SG CYS A 9 -2.576 0.243 2.486 1.00 0.00 S ATOM 0 H CYS A 9 -4.180 3.672 0.483 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.893 3.078 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.176 2.013 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.839 1.173 0.658 1.00 0.00 H new ATOM 132 N TYR A 10 -1.841 2.007 -1.117 1.00 0.00 N ATOM 133 CA TYR A 10 -0.973 1.501 -2.182 1.00 0.00 C ATOM 134 C TYR A 10 0.040 2.552 -2.635 1.00 0.00 C ATOM 135 O TYR A 10 1.116 2.215 -3.126 1.00 0.00 O ATOM 136 CB TYR A 10 -1.802 1.044 -3.390 1.00 0.00 C ATOM 137 CG TYR A 10 -2.526 -0.262 -3.180 1.00 0.00 C ATOM 138 CD1 TYR A 10 -3.865 -0.297 -2.810 1.00 0.00 C ATOM 139 CD2 TYR A 10 -1.868 -1.467 -3.365 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.523 -1.494 -2.632 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.518 -2.668 -3.187 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.848 -2.678 -2.822 1.00 0.00 C ATOM 143 OH TYR A 10 -4.506 -3.876 -2.648 1.00 0.00 O ATOM 0 H TYR A 10 -2.804 2.178 -1.408 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.429 0.651 -1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.532 1.817 -3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.144 0.948 -4.254 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.399 0.630 -2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.827 -1.465 -3.654 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.564 -1.503 -2.345 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.989 -3.598 -3.333 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.414 -3.806 -3.010 1.00 0.00 H new ATOM 153 N GLU A 11 -0.312 3.819 -2.495 1.00 0.00 N ATOM 154 CA GLU A 11 0.596 4.897 -2.858 1.00 0.00 C ATOM 155 C GLU A 11 1.743 4.960 -1.855 1.00 0.00 C ATOM 156 O GLU A 11 2.908 4.820 -2.214 1.00 0.00 O ATOM 157 CB GLU A 11 -0.150 6.242 -2.884 1.00 0.00 C ATOM 158 CG GLU A 11 0.355 7.244 -3.927 1.00 0.00 C ATOM 159 CD GLU A 11 1.791 7.678 -3.706 1.00 0.00 C ATOM 160 OE1 GLU A 11 2.681 7.191 -4.434 1.00 0.00 O ATOM 161 OE2 GLU A 11 2.035 8.532 -2.826 1.00 0.00 O ATOM 0 H GLU A 11 -1.215 4.127 -2.135 1.00 0.00 H new ATOM 0 HA GLU A 11 0.995 4.701 -3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.207 6.050 -3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.077 6.700 -1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.267 6.799 -4.918 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.288 8.124 -3.914 1.00 0.00 H new ATOM 168 N GLN A 12 1.395 5.119 -0.587 1.00 0.00 N ATOM 169 CA GLN A 12 2.380 5.412 0.444 1.00 0.00 C ATOM 170 C GLN A 12 3.169 4.179 0.870 1.00 0.00 C ATOM 171 O GLN A 12 4.257 4.312 1.425 1.00 0.00 O ATOM 172 CB GLN A 12 1.693 6.051 1.654 1.00 0.00 C ATOM 173 CG GLN A 12 0.924 7.307 1.296 1.00 0.00 C ATOM 174 CD GLN A 12 1.777 8.561 1.275 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.066 8.412 1.033 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.277 9.662 1.488 1.00 0.00 N flip ATOM 0 H GLN A 12 0.436 5.050 -0.246 1.00 0.00 H new ATOM 0 HA GLN A 12 3.098 6.112 0.017 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.011 5.328 2.103 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.443 6.292 2.407 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.465 7.174 0.316 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.113 7.442 2.012 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.277 9.741 1.672 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.862 10.498 1.481 1.00 0.00 H new ATOM 185 N CYS A 13 2.646 2.989 0.593 1.00 0.00 N ATOM 186 CA CYS A 13 3.302 1.757 1.024 1.00 0.00 C ATOM 187 C CYS A 13 4.697 1.645 0.409 1.00 0.00 C ATOM 188 O CYS A 13 5.694 1.582 1.127 1.00 0.00 O ATOM 189 CB CYS A 13 2.443 0.528 0.670 1.00 0.00 C ATOM 190 SG CYS A 13 2.163 0.291 -1.112 1.00 0.00 S ATOM 0 H CYS A 13 1.777 2.850 0.077 1.00 0.00 H new ATOM 0 HA CYS A 13 3.412 1.789 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.925 -0.364 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.478 0.620 1.168 1.00 0.00 H new ATOM 195 N ASN A 14 4.770 1.656 -0.916 1.00 0.00 N ATOM 196 CA ASN A 14 6.056 1.571 -1.604 1.00 0.00 C ATOM 197 C ASN A 14 6.873 2.846 -1.411 1.00 0.00 C ATOM 198 O ASN A 14 8.100 2.813 -1.464 1.00 0.00 O ATOM 199 CB ASN A 14 5.876 1.224 -3.097 1.00 0.00 C ATOM 200 CG ASN A 14 4.925 2.136 -3.870 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.984 3.440 -3.648 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 4.166 1.660 -4.712 1.00 0.00 N flip ATOM 0 H ASN A 14 3.961 1.722 -1.534 1.00 0.00 H new ATOM 0 HA ASN A 14 6.620 0.755 -1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.853 1.253 -3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.512 0.199 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.140 0.652 -4.863 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.562 2.273 -5.259 1.00 0.00 H new ATOM 209 N VAL A 15 6.190 3.967 -1.189 1.00 0.00 N ATOM 210 CA VAL A 15 6.865 5.236 -0.938 1.00 0.00 C ATOM 211 C VAL A 15 7.677 5.160 0.349 1.00 0.00 C ATOM 212 O VAL A 15 8.795 5.673 0.414 1.00 0.00 O ATOM 213 CB VAL A 15 5.871 6.419 -0.859 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.568 7.686 -0.375 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.227 6.669 -2.215 1.00 0.00 C ATOM 0 H VAL A 15 5.172 4.021 -1.178 1.00 0.00 H new ATOM 0 HA VAL A 15 7.532 5.417 -1.781 1.00 0.00 H new ATOM 0 HB VAL A 15 5.094 6.154 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.847 8.502 -0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.987 7.515 0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.369 7.948 -1.067 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.531 7.505 -2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.000 6.906 -2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.688 5.776 -2.532 1.00 0.00 H new ATOM 225 N ASN A 16 7.116 4.515 1.369 1.00 0.00 N ATOM 226 CA ASN A 16 7.848 4.311 2.610 1.00 0.00 C ATOM 227 C ASN A 16 8.973 3.317 2.367 1.00 0.00 C ATOM 228 O ASN A 16 10.140 3.704 2.286 1.00 0.00 O ATOM 229 CB ASN A 16 6.927 3.791 3.725 1.00 0.00 C ATOM 230 CG ASN A 16 5.782 4.730 4.050 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.986 6.018 3.846 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.713 4.295 4.483 1.00 0.00 N flip ATOM 0 H ASN A 16 6.171 4.131 1.360 1.00 0.00 H new ATOM 0 HA ASN A 16 8.256 5.269 2.933 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.521 2.824 3.428 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.518 3.626 4.626 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.592 3.293 4.628 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.950 4.937 4.696 1.00 0.00 H new ATOM 239 N LYS A 17 8.603 2.041 2.226 1.00 0.00 N ATOM 240 CA LYS A 17 9.516 1.000 1.765 1.00 0.00 C ATOM 241 C LYS A 17 8.828 -0.365 1.818 1.00 0.00 C ATOM 242 O LYS A 17 8.978 -1.087 2.804 1.00 0.00 O ATOM 243 CB LYS A 17 10.788 0.951 2.622 1.00 0.00 C ATOM 244 CG LYS A 17 11.865 0.034 2.059 1.00 0.00 C ATOM 245 CD LYS A 17 13.105 0.037 2.946 1.00 0.00 C ATOM 246 CE LYS A 17 14.184 -0.888 2.403 1.00 0.00 C ATOM 247 NZ LYS A 17 13.725 -2.300 2.311 1.00 0.00 N ATOM 0 H LYS A 17 7.662 1.704 2.429 1.00 0.00 H new ATOM 0 HA LYS A 17 9.794 1.238 0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.193 1.959 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.527 0.618 3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.476 -0.981 1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.133 0.357 1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.498 1.051 3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.832 -0.274 3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.491 -0.543 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.062 -0.835 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.543 -2.921 2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.254 -2.570 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.057 -2.397 1.520 1.00 0.00 H new ATOM 261 N VAL A 18 8.078 -0.740 0.780 1.00 0.00 N ATOM 262 CA VAL A 18 7.487 -2.077 0.734 1.00 0.00 C ATOM 263 C VAL A 18 7.345 -2.536 -0.721 1.00 0.00 C ATOM 264 O VAL A 18 7.030 -1.735 -1.605 1.00 0.00 O ATOM 265 CB VAL A 18 6.088 -2.179 1.442 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.931 -1.172 2.575 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.949 -2.058 0.447 1.00 0.00 C ATOM 0 H VAL A 18 7.869 -0.150 -0.025 1.00 0.00 H new ATOM 0 HA VAL A 18 8.169 -2.725 1.285 1.00 0.00 H new ATOM 0 HB VAL A 18 6.043 -3.172 1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.947 -1.286 3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.700 -1.347 3.327 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.033 -0.161 2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.997 -2.133 0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.009 -1.095 -0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.022 -2.859 -0.288 1.00 0.00 H new ATOM 277 N PRO A 19 7.626 -3.819 -0.990 1.00 0.00 N ATOM 278 CA PRO A 19 7.344 -4.443 -2.286 1.00 0.00 C ATOM 279 C PRO A 19 5.840 -4.575 -2.535 1.00 0.00 C ATOM 280 O PRO A 19 5.067 -4.634 -1.574 1.00 0.00 O ATOM 281 CB PRO A 19 7.978 -5.837 -2.174 1.00 0.00 C ATOM 282 CG PRO A 19 8.889 -5.765 -0.995 1.00 0.00 C ATOM 283 CD PRO A 19 8.284 -4.749 -0.070 1.00 0.00 C ATOM 0 HA PRO A 19 7.737 -3.851 -3.113 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.217 -6.605 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.528 -6.092 -3.080 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.974 -6.736 -0.507 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.894 -5.470 -1.295 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.574 -5.204 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.042 -4.251 0.534 1.00 0.00 H new ATOM 291 N PHE A 20 5.417 -4.624 -3.799 1.00 0.00 N ATOM 292 CA PHE A 20 3.986 -4.634 -4.123 1.00 0.00 C ATOM 293 C PHE A 20 3.244 -5.744 -3.373 1.00 0.00 C ATOM 294 O PHE A 20 2.170 -5.511 -2.816 1.00 0.00 O ATOM 295 CB PHE A 20 3.754 -4.786 -5.632 1.00 0.00 C ATOM 296 CG PHE A 20 2.315 -4.586 -6.027 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.444 -5.661 -6.110 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.837 -3.318 -6.308 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.121 -5.472 -6.467 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.517 -3.124 -6.668 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.342 -4.202 -6.747 1.00 0.00 C ATOM 0 H PHE A 20 6.036 -4.657 -4.609 1.00 0.00 H new ATOM 0 HA PHE A 20 3.586 -3.672 -3.802 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.375 -4.066 -6.164 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.077 -5.779 -5.946 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.802 -6.657 -5.894 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.503 -2.470 -6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.549 -6.317 -6.527 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.157 -2.130 -6.887 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.374 -4.052 -7.027 1.00 0.00 H new ATOM 311 N ASP A 21 3.829 -6.939 -3.338 1.00 0.00 N ATOM 312 CA ASP A 21 3.198 -8.086 -2.686 1.00 0.00 C ATOM 313 C ASP A 21 2.972 -7.832 -1.195 1.00 0.00 C ATOM 314 O ASP A 21 1.968 -8.273 -0.632 1.00 0.00 O ATOM 315 CB ASP A 21 4.027 -9.360 -2.892 1.00 0.00 C ATOM 316 CG ASP A 21 5.480 -9.197 -2.493 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.285 -8.746 -3.337 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.827 -9.529 -1.344 1.00 0.00 O ATOM 0 H ASP A 21 4.739 -7.139 -3.753 1.00 0.00 H new ATOM 0 HA ASP A 21 2.223 -8.228 -3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.586 -10.171 -2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.975 -9.654 -3.940 1.00 0.00 H new ATOM 323 N GLN A 22 3.899 -7.123 -0.555 1.00 0.00 N ATOM 324 CA GLN A 22 3.716 -6.718 0.834 1.00 0.00 C ATOM 325 C GLN A 22 2.637 -5.644 0.934 1.00 0.00 C ATOM 326 O GLN A 22 1.831 -5.642 1.867 1.00 0.00 O ATOM 327 CB GLN A 22 5.022 -6.194 1.438 1.00 0.00 C ATOM 328 CG GLN A 22 4.858 -5.716 2.872 1.00 0.00 C ATOM 329 CD GLN A 22 6.101 -5.046 3.427 1.00 0.00 C ATOM 330 OE1 GLN A 22 7.268 -5.487 2.987 1.00 0.00 O flip ATOM 331 NE2 GLN A 22 6.010 -4.145 4.261 1.00 0.00 N flip ATOM 0 H GLN A 22 4.778 -6.819 -0.974 1.00 0.00 H new ATOM 0 HA GLN A 22 3.406 -7.598 1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.774 -6.983 1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.396 -5.373 0.827 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.024 -5.016 2.921 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.599 -6.566 3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.092 -3.832 4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.853 -3.711 4.637 1.00 0.00 H new ATOM 340 N CYS A 23 2.622 -4.734 -0.035 1.00 0.00 N ATOM 341 CA CYS A 23 1.612 -3.675 -0.068 1.00 0.00 C ATOM 342 C CYS A 23 0.228 -4.296 -0.165 1.00 0.00 C ATOM 343 O CYS A 23 -0.683 -3.926 0.577 1.00 0.00 O ATOM 344 CB CYS A 23 1.839 -2.708 -1.244 1.00 0.00 C ATOM 345 SG CYS A 23 0.806 -1.214 -1.183 1.00 0.00 S ATOM 0 H CYS A 23 3.292 -4.706 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 23 1.696 -3.099 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.888 -2.412 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.643 -3.235 -2.178 1.00 0.00 H new ATOM 350 N TYR A 24 0.091 -5.268 -1.059 1.00 0.00 N ATOM 351 CA TYR A 24 -1.155 -6.001 -1.204 1.00 0.00 C ATOM 352 C TYR A 24 -1.527 -6.668 0.112 1.00 0.00 C ATOM 353 O TYR A 24 -2.689 -6.705 0.478 1.00 0.00 O ATOM 354 CB TYR A 24 -1.041 -7.059 -2.311 1.00 0.00 C ATOM 355 CG TYR A 24 -2.359 -7.714 -2.646 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.174 -7.199 -3.640 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.787 -8.843 -1.965 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.380 -7.791 -3.947 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.990 -9.442 -2.266 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.783 -8.912 -3.256 1.00 0.00 C ATOM 361 OH TYR A 24 -5.986 -9.503 -3.557 1.00 0.00 O ATOM 0 H TYR A 24 0.831 -5.565 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.936 -5.293 -1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.635 -6.593 -3.209 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.330 -7.825 -2.001 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.860 -6.320 -4.183 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.167 -9.260 -1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.005 -7.378 -4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.308 -10.323 -1.728 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.121 -10.283 -2.980 1.00 0.00 H new ATOM 371 N GLN A 25 -0.531 -7.157 0.839 1.00 0.00 N ATOM 372 CA GLN A 25 -0.780 -7.900 2.066 1.00 0.00 C ATOM 373 C GLN A 25 -1.442 -7.009 3.113 1.00 0.00 C ATOM 374 O GLN A 25 -2.371 -7.429 3.801 1.00 0.00 O ATOM 375 CB GLN A 25 0.534 -8.468 2.612 1.00 0.00 C ATOM 376 CG GLN A 25 0.351 -9.309 3.870 1.00 0.00 C ATOM 377 CD GLN A 25 -0.485 -10.550 3.625 1.00 0.00 C ATOM 378 OE1 GLN A 25 -0.455 -11.131 2.539 1.00 0.00 O ATOM 379 NE2 GLN A 25 -1.250 -10.954 4.622 1.00 0.00 N ATOM 0 H GLN A 25 0.455 -7.053 0.600 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.457 -8.723 1.839 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.006 -9.077 1.841 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.215 -7.645 2.829 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.329 -9.604 4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.123 -8.703 4.642 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.246 -10.445 5.506 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.845 -11.775 4.508 1.00 0.00 H new ATOM 388 N MET A 26 -0.972 -5.776 3.213 1.00 0.00 N ATOM 389 CA MET A 26 -1.484 -4.841 4.203 1.00 0.00 C ATOM 390 C MET A 26 -2.763 -4.154 3.722 1.00 0.00 C ATOM 391 O MET A 26 -3.720 -4.015 4.480 1.00 0.00 O ATOM 392 CB MET A 26 -0.411 -3.795 4.529 1.00 0.00 C ATOM 393 CG MET A 26 -0.920 -2.597 5.326 1.00 0.00 C ATOM 394 SD MET A 26 0.344 -1.326 5.553 1.00 0.00 S ATOM 395 CE MET A 26 0.847 -1.009 3.859 1.00 0.00 C ATOM 0 H MET A 26 -0.234 -5.398 2.619 1.00 0.00 H new ATOM 0 HA MET A 26 -1.732 -5.403 5.103 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.389 -4.276 5.091 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.025 -3.437 3.596 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.779 -2.163 4.814 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.269 -2.936 6.302 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.157 0.031 3.760 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.680 -1.662 3.599 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.010 -1.204 3.188 1.00 0.00 H new ATOM 405 N CYS A 27 -2.781 -3.735 2.464 1.00 0.00 N ATOM 406 CA CYS A 27 -3.905 -2.957 1.945 1.00 0.00 C ATOM 407 C CYS A 27 -5.097 -3.836 1.546 1.00 0.00 C ATOM 408 O CYS A 27 -6.209 -3.327 1.394 1.00 0.00 O ATOM 409 CB CYS A 27 -3.464 -2.104 0.746 1.00 0.00 C ATOM 410 SG CYS A 27 -1.987 -1.078 1.059 1.00 0.00 S ATOM 0 H CYS A 27 -2.040 -3.917 1.787 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.234 -2.307 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.263 -2.762 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.289 -1.454 0.454 1.00 0.00 H new ATOM 415 N SER A 28 -4.881 -5.143 1.378 1.00 0.00 N ATOM 416 CA SER A 28 -5.967 -6.041 0.971 1.00 0.00 C ATOM 417 C SER A 28 -7.160 -6.020 1.944 1.00 0.00 C ATOM 418 O SER A 28 -8.287 -5.868 1.490 1.00 0.00 O ATOM 419 CB SER A 28 -5.466 -7.477 0.729 1.00 0.00 C ATOM 420 OG SER A 28 -4.592 -7.915 1.755 1.00 0.00 O ATOM 0 H SER A 28 -3.979 -5.599 1.515 1.00 0.00 H new ATOM 0 HA SER A 28 -6.334 -5.654 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.319 -8.153 0.667 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.951 -7.524 -0.230 1.00 0.00 H new ATOM 0 HG SER A 28 -3.665 -7.858 1.442 1.00 0.00 H new ATOM 426 N PRO A 29 -6.957 -6.153 3.283 1.00 0.00 N ATOM 427 CA PRO A 29 -8.066 -6.091 4.255 1.00 0.00 C ATOM 428 C PRO A 29 -8.913 -4.825 4.115 1.00 0.00 C ATOM 429 O PRO A 29 -10.107 -4.817 4.425 1.00 0.00 O ATOM 430 CB PRO A 29 -7.350 -6.099 5.606 1.00 0.00 C ATOM 431 CG PRO A 29 -6.084 -6.834 5.345 1.00 0.00 C ATOM 432 CD PRO A 29 -5.669 -6.418 3.957 1.00 0.00 C ATOM 0 HA PRO A 29 -8.768 -6.913 4.114 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.157 -5.086 5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.948 -6.595 6.370 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.320 -6.577 6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.234 -7.912 5.405 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.035 -5.532 3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.105 -7.203 3.453 1.00 0.00 H new ATOM 440 N LEU A 30 -8.279 -3.762 3.647 1.00 0.00 N ATOM 441 CA LEU A 30 -8.939 -2.479 3.439 1.00 0.00 C ATOM 442 C LEU A 30 -9.711 -2.510 2.120 1.00 0.00 C ATOM 443 O LEU A 30 -10.925 -2.310 2.084 1.00 0.00 O ATOM 444 CB LEU A 30 -7.873 -1.361 3.415 1.00 0.00 C ATOM 445 CG LEU A 30 -8.361 0.088 3.605 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.173 1.039 3.573 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.375 0.497 2.543 1.00 0.00 C ATOM 0 H LEU A 30 -7.290 -3.762 3.399 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.641 -2.284 4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.142 -1.575 4.195 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.347 -1.417 2.462 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.858 0.143 4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.523 2.063 3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.481 0.783 4.375 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.664 0.953 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.690 1.526 2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.919 0.420 1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.242 -0.162 2.595 1.00 0.00 H new ATOM 459 N GLU A 31 -8.986 -2.787 1.048 1.00 0.00 N ATOM 460 CA GLU A 31 -9.530 -2.714 -0.306 1.00 0.00 C ATOM 461 C GLU A 31 -10.522 -3.844 -0.586 1.00 0.00 C ATOM 462 O GLU A 31 -11.438 -3.694 -1.399 1.00 0.00 O ATOM 463 CB GLU A 31 -8.381 -2.742 -1.328 1.00 0.00 C ATOM 464 CG GLU A 31 -8.831 -2.577 -2.776 1.00 0.00 C ATOM 465 CD GLU A 31 -7.676 -2.613 -3.754 1.00 0.00 C ATOM 466 OE1 GLU A 31 -6.959 -3.634 -3.802 1.00 0.00 O ATOM 467 OE2 GLU A 31 -7.488 -1.621 -4.492 1.00 0.00 O ATOM 0 H GLU A 31 -8.006 -3.068 1.087 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.077 -1.776 -0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.674 -1.948 -1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.845 -3.686 -1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.538 -3.369 -3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.362 -1.631 -2.882 1.00 0.00 H new