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 Single : A 4 GLN :FLIP amide:sc= -0.0506 F(o=-2.9!,f=-0.051) USER MOD Single : A 5 GLN : amide:sc= -1.28 K(o=-1.3,f=-3.6!) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0414 (180deg=-0.246) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN :FLIP amide:sc= 0.303 F(o=-2.7!,f=0.3) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.348 F(o=-5!,f=-0.35) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= -0.0443 (180deg=-0.291) USER MOD Single : A 22 GLN :FLIP amide:sc= -1.5 F(o=-2.3,f=-1.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.64) USER MOD Single : A 26 MET CE :methyl 145:sc= -0.305 (180deg=-1.01) USER MOD Single : A 28 SER OG : rot -84:sc= -2.3! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.464 5.844 -2.476 1.00 0.00 N ATOM 36 CA GLN A 4 -9.385 6.797 -2.274 1.00 0.00 C ATOM 37 C GLN A 4 -8.455 6.355 -1.148 1.00 0.00 C ATOM 38 O GLN A 4 -7.233 6.410 -1.290 1.00 0.00 O ATOM 39 CB GLN A 4 -9.954 8.188 -1.968 1.00 0.00 C ATOM 40 CG GLN A 4 -8.887 9.227 -1.621 1.00 0.00 C ATOM 41 CD GLN A 4 -8.210 9.851 -2.835 1.00 0.00 C ATOM 42 OE1 GLN A 4 -8.161 9.134 -3.950 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -7.741 10.988 -2.771 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.804 6.841 -3.195 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.521 8.537 -2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.655 8.109 -1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.345 10.018 -1.027 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.127 8.758 -0.996 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.795 11.513 -1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.299 11.404 -3.591 1.00 0.00 H new ATOM 52 N GLN A 5 -9.030 5.908 -0.037 1.00 0.00 N ATOM 53 CA GLN A 5 -8.222 5.517 1.116 1.00 0.00 C ATOM 54 C GLN A 5 -7.395 4.273 0.797 1.00 0.00 C ATOM 55 O GLN A 5 -6.277 4.113 1.288 1.00 0.00 O ATOM 56 CB GLN A 5 -9.084 5.290 2.365 1.00 0.00 C ATOM 57 CG GLN A 5 -9.812 3.957 2.399 1.00 0.00 C ATOM 58 CD GLN A 5 -10.659 3.779 3.645 1.00 0.00 C ATOM 59 OE1 GLN A 5 -10.859 2.661 4.116 1.00 0.00 O ATOM 60 NE2 GLN A 5 -11.176 4.873 4.189 1.00 0.00 N ATOM 0 H GLN A 5 -10.037 5.808 0.091 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.542 6.341 1.334 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.448 5.364 3.247 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.819 6.092 2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.449 3.874 1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.083 3.149 2.343 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.991 5.786 3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.759 4.801 5.023 1.00 0.00 H new ATOM 69 N ALA A 6 -7.944 3.404 -0.041 1.00 0.00 N ATOM 70 CA ALA A 6 -7.204 2.240 -0.517 1.00 0.00 C ATOM 71 C ALA A 6 -6.026 2.685 -1.366 1.00 0.00 C ATOM 72 O ALA A 6 -4.930 2.139 -1.260 1.00 0.00 O ATOM 73 CB ALA A 6 -8.102 1.296 -1.309 1.00 0.00 C ATOM 0 H ALA A 6 -8.894 3.481 -0.404 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.834 1.695 0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.520 0.440 -1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.918 0.951 -0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.512 1.822 -2.172 1.00 0.00 H new ATOM 79 N LYS A 7 -6.254 3.704 -2.182 1.00 0.00 N ATOM 80 CA LYS A 7 -5.205 4.256 -3.022 1.00 0.00 C ATOM 81 C LYS A 7 -4.107 4.873 -2.159 1.00 0.00 C ATOM 82 O LYS A 7 -2.934 4.804 -2.502 1.00 0.00 O ATOM 83 CB LYS A 7 -5.779 5.299 -3.986 1.00 0.00 C ATOM 84 CG LYS A 7 -4.736 5.939 -4.885 1.00 0.00 C ATOM 85 CD LYS A 7 -4.039 4.905 -5.770 1.00 0.00 C ATOM 86 CE LYS A 7 -3.007 5.556 -6.691 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.623 6.574 -7.585 1.00 0.00 N ATOM 0 H LYS A 7 -7.159 4.165 -2.279 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.772 3.448 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.540 4.827 -4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.277 6.079 -3.409 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.210 6.694 -5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.995 6.453 -4.273 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.549 4.160 -5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.782 4.379 -6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.229 6.025 -6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.524 4.788 -7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.956 6.818 -8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.495 6.189 -8.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.850 7.427 -7.035 1.00 0.00 H new ATOM 101 N TYR A 8 -4.498 5.458 -1.032 1.00 0.00 N ATOM 102 CA TYR A 8 -3.540 6.038 -0.096 1.00 0.00 C ATOM 103 C TYR A 8 -2.623 4.953 0.459 1.00 0.00 C ATOM 104 O TYR A 8 -1.407 5.137 0.547 1.00 0.00 O ATOM 105 CB TYR A 8 -4.272 6.747 1.048 1.00 0.00 C ATOM 106 CG TYR A 8 -3.359 7.500 1.990 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.930 6.932 3.183 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.934 8.784 1.686 1.00 0.00 C ATOM 109 CE1 TYR A 8 -2.103 7.625 4.045 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.106 9.483 2.541 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.693 8.900 3.720 1.00 0.00 C ATOM 112 OH TYR A 8 -0.870 9.598 4.576 1.00 0.00 O ATOM 0 H TYR A 8 -5.473 5.543 -0.744 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.935 6.772 -0.629 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.996 7.444 0.626 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.836 6.008 1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.248 5.933 3.440 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.256 9.245 0.764 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.779 7.170 4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.783 10.482 2.288 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.675 10.480 4.196 1.00 0.00 H new ATOM 122 N CYS A 9 -3.216 3.817 0.812 1.00 0.00 N ATOM 123 CA CYS A 9 -2.459 2.682 1.336 1.00 0.00 C ATOM 124 C CYS A 9 -1.442 2.207 0.299 1.00 0.00 C ATOM 125 O CYS A 9 -0.266 2.011 0.606 1.00 0.00 O ATOM 126 CB CYS A 9 -3.413 1.537 1.727 1.00 0.00 C ATOM 127 SG CYS A 9 -2.611 0.144 2.592 1.00 0.00 S ATOM 0 H CYS A 9 -4.221 3.656 0.745 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.921 2.998 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.200 1.939 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.895 1.159 0.825 1.00 0.00 H new ATOM 132 N TYR A 10 -1.900 2.068 -0.941 1.00 0.00 N ATOM 133 CA TYR A 10 -1.051 1.599 -2.031 1.00 0.00 C ATOM 134 C TYR A 10 -0.048 2.659 -2.481 1.00 0.00 C ATOM 135 O TYR A 10 1.020 2.328 -2.995 1.00 0.00 O ATOM 136 CB TYR A 10 -1.902 1.167 -3.228 1.00 0.00 C ATOM 137 CG TYR A 10 -2.541 -0.189 -3.065 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.793 -1.337 -3.260 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.884 -0.328 -2.737 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.354 -2.584 -3.131 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.456 -1.577 -2.604 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.685 -2.704 -2.804 1.00 0.00 C ATOM 143 OH TYR A 10 -4.244 -3.955 -2.672 1.00 0.00 O ATOM 0 H TYR A 10 -2.860 2.275 -1.217 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.491 0.746 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.684 1.909 -3.392 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.277 1.159 -4.121 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.748 -1.251 -3.519 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.489 0.554 -2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.752 -3.467 -3.286 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.500 -1.672 -2.345 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.191 -3.867 -2.437 1.00 0.00 H new ATOM 153 N GLU A 11 -0.389 3.927 -2.324 1.00 0.00 N ATOM 154 CA GLU A 11 0.520 4.990 -2.718 1.00 0.00 C ATOM 155 C GLU A 11 1.686 5.087 -1.737 1.00 0.00 C ATOM 156 O GLU A 11 2.842 5.072 -2.143 1.00 0.00 O ATOM 157 CB GLU A 11 -0.207 6.343 -2.821 1.00 0.00 C ATOM 158 CG GLU A 11 0.652 7.445 -3.425 1.00 0.00 C ATOM 159 CD GLU A 11 0.000 8.810 -3.340 1.00 0.00 C ATOM 160 OE1 GLU A 11 0.420 9.622 -2.492 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.932 9.083 -4.127 1.00 0.00 O ATOM 0 H GLU A 11 -1.276 4.243 -1.932 1.00 0.00 H new ATOM 0 HA GLU A 11 0.910 4.744 -3.706 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.105 6.220 -3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.532 6.649 -1.827 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.613 7.474 -2.911 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.856 7.209 -4.469 1.00 0.00 H new ATOM 168 N GLN A 12 1.388 5.132 -0.445 1.00 0.00 N ATOM 169 CA GLN A 12 2.412 5.410 0.553 1.00 0.00 C ATOM 170 C GLN A 12 3.249 4.176 0.875 1.00 0.00 C ATOM 171 O GLN A 12 4.363 4.303 1.378 1.00 0.00 O ATOM 172 CB GLN A 12 1.774 5.975 1.827 1.00 0.00 C ATOM 173 CG GLN A 12 0.960 7.231 1.577 1.00 0.00 C ATOM 174 CD GLN A 12 1.789 8.506 1.556 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.065 8.395 1.227 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.284 9.588 1.860 1.00 0.00 N flip ATOM 0 H GLN A 12 0.453 4.981 -0.066 1.00 0.00 H new ATOM 0 HA GLN A 12 3.086 6.156 0.131 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.132 5.215 2.272 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.558 6.195 2.552 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.439 7.132 0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.197 7.318 2.350 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.296 9.638 2.109 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.854 10.434 1.863 1.00 0.00 H new ATOM 185 N CYS A 13 2.735 2.992 0.557 1.00 0.00 N ATOM 186 CA CYS A 13 3.436 1.753 0.885 1.00 0.00 C ATOM 187 C CYS A 13 4.782 1.685 0.155 1.00 0.00 C ATOM 188 O CYS A 13 5.834 1.556 0.782 1.00 0.00 O ATOM 189 CB CYS A 13 2.560 0.528 0.543 1.00 0.00 C ATOM 190 SG CYS A 13 2.270 0.279 -1.240 1.00 0.00 S ATOM 0 H CYS A 13 1.844 2.863 0.077 1.00 0.00 H new ATOM 0 HA CYS A 13 3.632 1.741 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.033 -0.366 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.597 0.635 1.043 1.00 0.00 H new ATOM 195 N ASN A 14 4.749 1.802 -1.166 1.00 0.00 N ATOM 196 CA ASN A 14 5.970 1.763 -1.966 1.00 0.00 C ATOM 197 C ASN A 14 6.784 3.046 -1.814 1.00 0.00 C ATOM 198 O ASN A 14 7.997 3.039 -2.015 1.00 0.00 O ATOM 199 CB ASN A 14 5.669 1.450 -3.444 1.00 0.00 C ATOM 200 CG ASN A 14 4.603 2.335 -4.089 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.614 3.631 -3.817 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 3.792 1.850 -4.877 1.00 0.00 N flip ATOM 0 H ASN A 14 3.893 1.924 -1.707 1.00 0.00 H new ATOM 0 HA ASN A 14 6.583 0.947 -1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.593 1.545 -4.015 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.352 0.410 -3.522 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.804 0.848 -5.070 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.107 2.450 -5.338 1.00 0.00 H new ATOM 209 N VAL A 15 6.112 4.148 -1.485 1.00 0.00 N ATOM 210 CA VAL A 15 6.802 5.412 -1.245 1.00 0.00 C ATOM 211 C VAL A 15 7.758 5.278 -0.067 1.00 0.00 C ATOM 212 O VAL A 15 8.904 5.727 -0.142 1.00 0.00 O ATOM 213 CB VAL A 15 5.823 6.583 -0.984 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.561 7.801 -0.438 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.080 6.961 -2.257 1.00 0.00 C ATOM 0 H VAL A 15 5.098 4.191 -1.379 1.00 0.00 H new ATOM 0 HA VAL A 15 7.359 5.643 -2.153 1.00 0.00 H new ATOM 0 HB VAL A 15 5.101 6.248 -0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.850 8.609 -0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.051 7.539 0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.310 8.126 -1.160 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.398 7.786 -2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.797 7.266 -3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.512 6.102 -2.616 1.00 0.00 H new ATOM 225 N ASN A 16 7.298 4.653 1.016 1.00 0.00 N ATOM 226 CA ASN A 16 8.159 4.460 2.172 1.00 0.00 C ATOM 227 C ASN A 16 9.238 3.441 1.833 1.00 0.00 C ATOM 228 O ASN A 16 10.376 3.813 1.541 1.00 0.00 O ATOM 229 CB ASN A 16 7.352 3.973 3.386 1.00 0.00 C ATOM 230 CG ASN A 16 6.263 4.936 3.816 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.494 6.225 3.639 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 5.217 4.520 4.313 1.00 0.00 N flip ATOM 0 H ASN A 16 6.354 4.280 1.113 1.00 0.00 H new ATOM 0 HA ASN A 16 8.616 5.416 2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.901 3.009 3.149 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.032 3.810 4.222 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.073 3.517 4.434 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.494 5.178 4.604 1.00 0.00 H new ATOM 239 N LYS A 17 8.855 2.163 1.827 1.00 0.00 N ATOM 240 CA LYS A 17 9.683 1.082 1.301 1.00 0.00 C ATOM 241 C LYS A 17 9.020 -0.275 1.559 1.00 0.00 C ATOM 242 O LYS A 17 9.294 -0.923 2.571 1.00 0.00 O ATOM 243 CB LYS A 17 11.105 1.099 1.894 1.00 0.00 C ATOM 244 CG LYS A 17 11.170 1.108 3.413 1.00 0.00 C ATOM 245 CD LYS A 17 12.623 1.077 3.876 1.00 0.00 C ATOM 246 CE LYS A 17 12.742 1.205 5.387 1.00 0.00 C ATOM 247 NZ LYS A 17 12.166 2.480 5.888 1.00 0.00 N ATOM 0 H LYS A 17 7.955 1.849 2.190 1.00 0.00 H new ATOM 0 HA LYS A 17 9.774 1.240 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.645 0.226 1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.628 1.978 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.676 1.999 3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.634 0.247 3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.087 0.145 3.553 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.173 1.888 3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.233 0.366 5.862 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.792 1.145 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.500 2.655 6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.466 3.262 5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.128 2.417 5.886 1.00 0.00 H new ATOM 261 N VAL A 18 8.143 -0.719 0.667 1.00 0.00 N ATOM 262 CA VAL A 18 7.589 -2.061 0.794 1.00 0.00 C ATOM 263 C VAL A 18 7.469 -2.694 -0.588 1.00 0.00 C ATOM 264 O VAL A 18 7.208 -2.001 -1.576 1.00 0.00 O ATOM 265 CB VAL A 18 6.197 -2.097 1.506 1.00 0.00 C ATOM 266 CG1 VAL A 18 6.084 -1.040 2.600 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.060 -1.982 0.505 1.00 0.00 C ATOM 0 H VAL A 18 7.806 -0.185 -0.134 1.00 0.00 H new ATOM 0 HA VAL A 18 8.277 -2.625 1.423 1.00 0.00 H new ATOM 0 HB VAL A 18 6.114 -3.069 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.101 -1.103 3.066 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.854 -1.211 3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.216 -0.050 2.164 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.107 -2.010 1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.147 -1.041 -0.038 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.110 -2.812 -0.199 1.00 0.00 H new ATOM 277 N PRO A 19 7.716 -4.006 -0.685 1.00 0.00 N ATOM 278 CA PRO A 19 7.472 -4.763 -1.911 1.00 0.00 C ATOM 279 C PRO A 19 5.981 -4.818 -2.245 1.00 0.00 C ATOM 280 O PRO A 19 5.145 -4.709 -1.342 1.00 0.00 O ATOM 281 CB PRO A 19 7.995 -6.170 -1.591 1.00 0.00 C ATOM 282 CG PRO A 19 8.846 -6.012 -0.378 1.00 0.00 C ATOM 283 CD PRO A 19 8.276 -4.846 0.378 1.00 0.00 C ATOM 0 HA PRO A 19 7.959 -4.310 -2.775 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.173 -6.862 -1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.570 -6.574 -2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.831 -6.917 0.230 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.885 -5.829 -0.651 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.512 -5.160 1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.043 -4.320 0.947 1.00 0.00 H new ATOM 291 N PHE A 20 5.644 -4.985 -3.523 1.00 0.00 N ATOM 292 CA PHE A 20 4.240 -5.021 -3.943 1.00 0.00 C ATOM 293 C PHE A 20 3.448 -6.052 -3.140 1.00 0.00 C ATOM 294 O PHE A 20 2.318 -5.789 -2.727 1.00 0.00 O ATOM 295 CB PHE A 20 4.121 -5.322 -5.442 1.00 0.00 C ATOM 296 CG PHE A 20 2.708 -5.265 -5.952 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.150 -4.059 -6.339 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.938 -6.415 -6.039 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.850 -3.998 -6.805 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.638 -6.360 -6.504 1.00 0.00 C ATOM 301 CZ PHE A 20 0.093 -5.152 -6.888 1.00 0.00 C ATOM 0 H PHE A 20 6.316 -5.097 -4.282 1.00 0.00 H new ATOM 0 HA PHE A 20 3.818 -4.035 -3.750 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.729 -4.608 -5.998 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.531 -6.312 -5.640 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.737 -3.155 -6.276 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.359 -7.364 -5.740 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.426 -3.051 -7.104 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.048 -7.263 -6.567 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.923 -5.108 -7.253 1.00 0.00 H new ATOM 311 N ASP A 21 4.054 -7.213 -2.903 1.00 0.00 N ATOM 312 CA ASP A 21 3.407 -8.278 -2.143 1.00 0.00 C ATOM 313 C ASP A 21 2.991 -7.793 -0.758 1.00 0.00 C ATOM 314 O ASP A 21 1.849 -7.989 -0.351 1.00 0.00 O ATOM 315 CB ASP A 21 4.323 -9.501 -2.026 1.00 0.00 C ATOM 316 CG ASP A 21 5.729 -9.154 -1.579 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.976 -9.092 -0.356 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.594 -8.946 -2.454 1.00 0.00 O ATOM 0 H ASP A 21 4.994 -7.440 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 21 2.508 -8.570 -2.686 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.888 -10.206 -1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.370 -10.005 -2.991 1.00 0.00 H new ATOM 323 N GLN A 22 3.906 -7.144 -0.042 1.00 0.00 N ATOM 324 CA GLN A 22 3.586 -6.600 1.270 1.00 0.00 C ATOM 325 C GLN A 22 2.487 -5.548 1.157 1.00 0.00 C ATOM 326 O GLN A 22 1.569 -5.505 1.979 1.00 0.00 O ATOM 327 CB GLN A 22 4.820 -5.985 1.938 1.00 0.00 C ATOM 328 CG GLN A 22 4.511 -5.373 3.296 1.00 0.00 C ATOM 329 CD GLN A 22 5.675 -4.596 3.882 1.00 0.00 C ATOM 330 OE1 GLN A 22 6.891 -5.027 3.589 1.00 0.00 O flip ATOM 331 NE2 GLN A 22 5.479 -3.620 4.605 1.00 0.00 N flip ATOM 0 H GLN A 22 4.866 -6.984 -0.347 1.00 0.00 H new ATOM 0 HA GLN A 22 3.235 -7.425 1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.584 -6.753 2.056 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.237 -5.218 1.285 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.651 -4.710 3.201 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.227 -6.166 3.988 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.526 -3.319 4.808 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.270 -3.112 5.002 1.00 0.00 H new ATOM 340 N CYS A 23 2.575 -4.708 0.130 1.00 0.00 N ATOM 341 CA CYS A 23 1.567 -3.669 -0.078 1.00 0.00 C ATOM 342 C CYS A 23 0.209 -4.308 -0.320 1.00 0.00 C ATOM 343 O CYS A 23 -0.804 -3.882 0.237 1.00 0.00 O ATOM 344 CB CYS A 23 1.924 -2.740 -1.252 1.00 0.00 C ATOM 345 SG CYS A 23 0.913 -1.226 -1.316 1.00 0.00 S ATOM 0 H CYS A 23 3.323 -4.723 -0.564 1.00 0.00 H new ATOM 0 HA CYS A 23 1.535 -3.059 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.975 -2.462 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.804 -3.287 -2.187 1.00 0.00 H new ATOM 350 N TYR A 24 0.195 -5.357 -1.128 1.00 0.00 N ATOM 351 CA TYR A 24 -1.031 -6.074 -1.410 1.00 0.00 C ATOM 352 C TYR A 24 -1.559 -6.733 -0.145 1.00 0.00 C ATOM 353 O TYR A 24 -2.754 -6.729 0.092 1.00 0.00 O ATOM 354 CB TYR A 24 -0.816 -7.129 -2.501 1.00 0.00 C ATOM 355 CG TYR A 24 -2.106 -7.645 -3.095 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.784 -8.710 -2.518 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.644 -7.062 -4.232 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.964 -9.179 -3.060 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.824 -7.524 -4.779 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.480 -8.583 -4.191 1.00 0.00 C ATOM 361 OH TYR A 24 -5.657 -9.049 -4.735 1.00 0.00 O ATOM 0 H TYR A 24 1.021 -5.728 -1.598 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.766 -5.355 -1.771 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.204 -6.701 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.256 -7.966 -2.083 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.382 -9.179 -1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.132 -6.233 -4.697 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.480 -10.009 -2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.231 -7.057 -5.664 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.883 -8.519 -5.528 1.00 0.00 H new ATOM 371 N GLN A 25 -0.668 -7.249 0.689 1.00 0.00 N ATOM 372 CA GLN A 25 -1.087 -8.012 1.862 1.00 0.00 C ATOM 373 C GLN A 25 -1.639 -7.101 2.951 1.00 0.00 C ATOM 374 O GLN A 25 -2.529 -7.493 3.706 1.00 0.00 O ATOM 375 CB GLN A 25 0.068 -8.856 2.414 1.00 0.00 C ATOM 376 CG GLN A 25 0.387 -10.091 1.565 1.00 0.00 C ATOM 377 CD GLN A 25 -0.796 -11.032 1.462 1.00 0.00 C ATOM 378 OE1 GLN A 25 -1.617 -10.923 0.548 1.00 0.00 O ATOM 379 NE2 GLN A 25 -0.896 -11.963 2.397 1.00 0.00 N ATOM 0 H GLN A 25 0.342 -7.156 0.580 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.885 -8.683 1.542 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.960 -8.234 2.484 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.178 -9.176 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.687 -9.776 0.566 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.234 -10.621 2.000 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.196 -12.020 3.137 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.673 -12.623 2.378 1.00 0.00 H new ATOM 388 N MET A 26 -1.118 -5.887 3.028 1.00 0.00 N ATOM 389 CA MET A 26 -1.579 -4.930 4.023 1.00 0.00 C ATOM 390 C MET A 26 -2.867 -4.242 3.573 1.00 0.00 C ATOM 391 O MET A 26 -3.817 -4.125 4.348 1.00 0.00 O ATOM 392 CB MET A 26 -0.482 -3.892 4.300 1.00 0.00 C ATOM 393 CG MET A 26 -0.944 -2.687 5.117 1.00 0.00 C ATOM 394 SD MET A 26 0.378 -1.487 5.401 1.00 0.00 S ATOM 395 CE MET A 26 0.925 -1.149 3.727 1.00 0.00 C ATOM 0 H MET A 26 -0.379 -5.541 2.416 1.00 0.00 H new ATOM 0 HA MET A 26 -1.796 -5.471 4.944 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.338 -4.380 4.827 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.084 -3.539 3.348 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.769 -2.197 4.599 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.329 -3.030 6.077 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.221 -0.103 3.645 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.776 -1.787 3.486 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.111 -1.351 3.030 1.00 0.00 H new ATOM 405 N CYS A 27 -2.911 -3.805 2.322 1.00 0.00 N ATOM 406 CA CYS A 27 -4.044 -3.020 1.840 1.00 0.00 C ATOM 407 C CYS A 27 -5.200 -3.895 1.333 1.00 0.00 C ATOM 408 O CYS A 27 -6.298 -3.388 1.101 1.00 0.00 O ATOM 409 CB CYS A 27 -3.593 -2.066 0.726 1.00 0.00 C ATOM 410 SG CYS A 27 -2.072 -1.130 1.106 1.00 0.00 S ATOM 0 H CYS A 27 -2.184 -3.977 1.627 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.416 -2.450 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.433 -2.641 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.398 -1.360 0.521 1.00 0.00 H new ATOM 415 N SER A 28 -4.971 -5.199 1.159 1.00 0.00 N ATOM 416 CA SER A 28 -6.018 -6.091 0.647 1.00 0.00 C ATOM 417 C SER A 28 -7.271 -6.135 1.541 1.00 0.00 C ATOM 418 O SER A 28 -8.373 -5.958 1.025 1.00 0.00 O ATOM 419 CB SER A 28 -5.481 -7.504 0.371 1.00 0.00 C ATOM 420 OG SER A 28 -4.621 -7.956 1.405 1.00 0.00 O ATOM 0 H SER A 28 -4.083 -5.658 1.362 1.00 0.00 H new ATOM 0 HA SER A 28 -6.334 -5.660 -0.303 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.317 -8.196 0.266 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.943 -7.509 -0.577 1.00 0.00 H new ATOM 0 HG SER A 28 -3.714 -7.620 1.246 1.00 0.00 H new ATOM 426 N PRO A 29 -7.151 -6.357 2.878 1.00 0.00 N ATOM 427 CA PRO A 29 -8.322 -6.369 3.774 1.00 0.00 C ATOM 428 C PRO A 29 -9.131 -5.077 3.695 1.00 0.00 C ATOM 429 O PRO A 29 -10.334 -5.061 3.960 1.00 0.00 O ATOM 430 CB PRO A 29 -7.708 -6.525 5.168 1.00 0.00 C ATOM 431 CG PRO A 29 -6.410 -7.214 4.923 1.00 0.00 C ATOM 432 CD PRO A 29 -5.906 -6.653 3.619 1.00 0.00 C ATOM 0 HA PRO A 29 -9.022 -7.161 3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.561 -5.558 5.648 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.352 -7.111 5.823 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.705 -7.025 5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.543 -8.294 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.305 -5.757 3.771 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.281 -7.370 3.087 1.00 0.00 H new ATOM 440 N LEU A 30 -8.458 -4.002 3.318 1.00 0.00 N ATOM 441 CA LEU A 30 -9.084 -2.698 3.176 1.00 0.00 C ATOM 442 C LEU A 30 -9.857 -2.651 1.861 1.00 0.00 C ATOM 443 O LEU A 30 -11.068 -2.430 1.847 1.00 0.00 O ATOM 444 CB LEU A 30 -7.997 -1.603 3.211 1.00 0.00 C ATOM 445 CG LEU A 30 -8.469 -0.150 3.423 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.263 0.777 3.495 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.403 0.309 2.309 1.00 0.00 C ATOM 0 H LEU A 30 -7.461 -4.009 3.102 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.780 -2.524 3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.294 -1.850 4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.444 -1.645 2.273 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.023 -0.113 4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.601 1.802 3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.625 0.480 4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.699 0.713 2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.713 1.337 2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.883 0.254 1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.281 -0.336 2.282 1.00 0.00 H new ATOM 459 N GLU A 31 -9.140 -2.872 0.769 1.00 0.00 N ATOM 460 CA GLU A 31 -9.711 -2.759 -0.573 1.00 0.00 C ATOM 461 C GLU A 31 -10.807 -3.802 -0.799 1.00 0.00 C ATOM 462 O GLU A 31 -11.864 -3.497 -1.350 1.00 0.00 O ATOM 463 CB GLU A 31 -8.605 -2.898 -1.635 1.00 0.00 C ATOM 464 CG GLU A 31 -9.092 -2.687 -3.065 1.00 0.00 C ATOM 465 CD GLU A 31 -8.016 -2.962 -4.096 1.00 0.00 C ATOM 466 OE1 GLU A 31 -7.441 -1.994 -4.634 1.00 0.00 O ATOM 467 OE2 GLU A 31 -7.739 -4.148 -4.379 1.00 0.00 O ATOM 0 H GLU A 31 -8.154 -3.133 0.783 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.166 -1.773 -0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.816 -2.177 -1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.161 -3.890 -1.555 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.945 -3.339 -3.254 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.443 -1.661 -3.177 1.00 0.00 H new