USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 208 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 28 SER OG : rot 152:sc= 0.00178 USER MOD Single : A 4 GLN : amide:sc= -0.451 X(o=-0.45,f=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.0183 F(o=-0.93,f=-0.018) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0768 (180deg=-0.339) 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 : amide:sc= -0.172 X(o=-0.17,f=-0.03) USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00584 F(o=-2.9!,f=-0.0058) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0292) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0394 F(o=-0.96,f=-0.039) USER MOD Single : A 25 GLN : amide:sc= -0.216 K(o=-0.22,f=-0.8) USER MOD Single : A 26 MET CE :methyl 141:sc= -0.448 (180deg=-2.57) USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.412 5.721 -2.501 1.00 0.00 N ATOM 36 CA GLN A 4 -9.271 6.612 -2.301 1.00 0.00 C ATOM 37 C GLN A 4 -8.427 6.183 -1.102 1.00 0.00 C ATOM 38 O GLN A 4 -7.217 6.405 -1.080 1.00 0.00 O ATOM 39 CB GLN A 4 -9.721 8.069 -2.124 1.00 0.00 C ATOM 40 CG GLN A 4 -10.546 8.331 -0.865 1.00 0.00 C ATOM 41 CD GLN A 4 -10.502 9.783 -0.434 1.00 0.00 C ATOM 42 OE1 GLN A 4 -10.611 10.090 0.752 1.00 0.00 O ATOM 43 NE2 GLN A 4 -10.335 10.685 -1.386 1.00 0.00 N ATOM 0 HA GLN A 4 -8.657 6.543 -3.199 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.838 8.708 -2.104 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.307 8.363 -2.995 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.581 8.040 -1.046 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.175 7.703 -0.055 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.249 10.390 -2.359 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.293 11.676 -1.148 1.00 0.00 H new ATOM 52 N GLN A 5 -9.062 5.565 -0.112 1.00 0.00 N ATOM 53 CA GLN A 5 -8.351 5.129 1.089 1.00 0.00 C ATOM 54 C GLN A 5 -7.399 3.989 0.753 1.00 0.00 C ATOM 55 O GLN A 5 -6.281 3.918 1.262 1.00 0.00 O ATOM 56 CB GLN A 5 -9.328 4.706 2.201 1.00 0.00 C ATOM 57 CG GLN A 5 -10.028 3.370 1.961 1.00 0.00 C ATOM 58 CD GLN A 5 -10.981 2.984 3.078 1.00 0.00 C ATOM 59 OE1 GLN A 5 -11.566 3.970 3.739 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -11.196 1.804 3.339 1.00 0.00 N flip ATOM 0 H GLN A 5 -10.060 5.355 -0.115 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.773 5.975 1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.783 4.651 3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.085 5.482 2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.580 3.420 1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.276 2.589 1.847 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.727 1.070 2.808 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.844 1.557 4.087 1.00 0.00 H new ATOM 69 N ALA A 6 -7.851 3.107 -0.123 1.00 0.00 N ATOM 70 CA ALA A 6 -7.026 2.008 -0.594 1.00 0.00 C ATOM 71 C ALA A 6 -5.916 2.532 -1.489 1.00 0.00 C ATOM 72 O ALA A 6 -4.773 2.084 -1.406 1.00 0.00 O ATOM 73 CB ALA A 6 -7.872 0.979 -1.329 1.00 0.00 C ATOM 0 H ALA A 6 -8.789 3.131 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.573 1.518 0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.236 0.164 -1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.633 0.585 -0.655 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.355 1.450 -2.185 1.00 0.00 H new ATOM 79 N LYS A 7 -6.257 3.511 -2.319 1.00 0.00 N ATOM 80 CA LYS A 7 -5.294 4.122 -3.226 1.00 0.00 C ATOM 81 C LYS A 7 -4.198 4.835 -2.433 1.00 0.00 C ATOM 82 O LYS A 7 -3.031 4.817 -2.817 1.00 0.00 O ATOM 83 CB LYS A 7 -6.007 5.101 -4.173 1.00 0.00 C ATOM 84 CG LYS A 7 -5.084 5.807 -5.163 1.00 0.00 C ATOM 85 CD LYS A 7 -5.867 6.739 -6.096 1.00 0.00 C ATOM 86 CE LYS A 7 -4.941 7.481 -7.055 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.921 8.283 -6.329 1.00 0.00 N ATOM 0 H LYS A 7 -7.198 3.900 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.828 3.341 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.770 4.557 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.523 5.853 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.335 6.382 -4.618 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.548 5.065 -5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.593 6.159 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.430 7.459 -5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.443 6.764 -7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.531 8.137 -7.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.482 8.961 -6.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.376 8.800 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.191 7.650 -5.945 1.00 0.00 H new ATOM 101 N TYR A 8 -4.585 5.443 -1.314 1.00 0.00 N ATOM 102 CA TYR A 8 -3.629 6.094 -0.427 1.00 0.00 C ATOM 103 C TYR A 8 -2.645 5.070 0.128 1.00 0.00 C ATOM 104 O TYR A 8 -1.445 5.333 0.235 1.00 0.00 O ATOM 105 CB TYR A 8 -4.358 6.799 0.723 1.00 0.00 C ATOM 106 CG TYR A 8 -3.436 7.580 1.628 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.994 8.844 1.270 1.00 0.00 C ATOM 108 CD2 TYR A 8 -3.006 7.050 2.837 1.00 0.00 C ATOM 109 CE1 TYR A 8 -2.146 9.561 2.089 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.160 7.760 3.663 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.732 9.014 3.285 1.00 0.00 C ATOM 112 OH TYR A 8 -0.883 9.723 4.103 1.00 0.00 O ATOM 0 H TYR A 8 -5.554 5.497 -1.002 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.078 6.840 -1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.107 7.474 0.309 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.892 6.056 1.315 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.319 9.275 0.334 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.339 6.067 3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.809 10.544 1.795 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.835 7.335 4.601 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.689 9.197 4.907 1.00 0.00 H new ATOM 122 N CYS A 9 -3.167 3.900 0.472 1.00 0.00 N ATOM 123 CA CYS A 9 -2.349 2.814 0.999 1.00 0.00 C ATOM 124 C CYS A 9 -1.349 2.343 -0.054 1.00 0.00 C ATOM 125 O CYS A 9 -0.151 2.268 0.211 1.00 0.00 O ATOM 126 CB CYS A 9 -3.239 1.650 1.460 1.00 0.00 C ATOM 127 SG CYS A 9 -2.336 0.273 2.245 1.00 0.00 S ATOM 0 H CYS A 9 -4.159 3.677 0.395 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.792 3.183 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.978 2.031 2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.787 1.265 0.600 1.00 0.00 H new ATOM 132 N TYR A 10 -1.845 2.064 -1.259 1.00 0.00 N ATOM 133 CA TYR A 10 -0.994 1.611 -2.360 1.00 0.00 C ATOM 134 C TYR A 10 0.008 2.687 -2.770 1.00 0.00 C ATOM 135 O TYR A 10 1.056 2.389 -3.346 1.00 0.00 O ATOM 136 CB TYR A 10 -1.839 1.211 -3.576 1.00 0.00 C ATOM 137 CG TYR A 10 -2.507 -0.140 -3.451 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.792 -1.301 -3.698 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.849 -0.258 -3.106 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.389 -2.540 -3.604 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.452 -1.494 -3.008 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.719 -2.632 -3.259 1.00 0.00 C ATOM 143 OH TYR A 10 -4.318 -3.869 -3.163 1.00 0.00 O ATOM 0 H TYR A 10 -2.833 2.144 -1.498 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.444 0.740 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.606 1.969 -3.737 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.203 1.208 -4.461 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.749 -1.234 -3.969 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.428 0.633 -2.912 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.816 -3.434 -3.800 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.494 -1.569 -2.736 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.258 -3.758 -2.909 1.00 0.00 H new ATOM 153 N GLU A 11 -0.321 3.937 -2.489 1.00 0.00 N ATOM 154 CA GLU A 11 0.585 5.034 -2.769 1.00 0.00 C ATOM 155 C GLU A 11 1.738 5.032 -1.771 1.00 0.00 C ATOM 156 O GLU A 11 2.893 4.840 -2.137 1.00 0.00 O ATOM 157 CB GLU A 11 -0.149 6.375 -2.702 1.00 0.00 C ATOM 158 CG GLU A 11 0.674 7.537 -3.232 1.00 0.00 C ATOM 159 CD GLU A 11 1.059 7.354 -4.686 1.00 0.00 C ATOM 160 OE1 GLU A 11 2.152 6.818 -4.959 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.269 7.744 -5.568 1.00 0.00 O ATOM 0 H GLU A 11 -1.207 4.215 -2.068 1.00 0.00 H new ATOM 0 HA GLU A 11 0.979 4.900 -3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.075 6.304 -3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.428 6.578 -1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.106 8.461 -3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.577 7.644 -2.630 1.00 0.00 H new ATOM 168 N GLN A 12 1.407 5.212 -0.499 1.00 0.00 N ATOM 169 CA GLN A 12 2.415 5.408 0.535 1.00 0.00 C ATOM 170 C GLN A 12 3.180 4.128 0.868 1.00 0.00 C ATOM 171 O GLN A 12 4.285 4.196 1.400 1.00 0.00 O ATOM 172 CB GLN A 12 1.773 5.979 1.801 1.00 0.00 C ATOM 173 CG GLN A 12 1.162 7.348 1.595 1.00 0.00 C ATOM 174 CD GLN A 12 2.200 8.428 1.361 1.00 0.00 C ATOM 175 OE1 GLN A 12 2.687 9.055 2.304 1.00 0.00 O ATOM 176 NE2 GLN A 12 2.541 8.658 0.107 1.00 0.00 N ATOM 0 H GLN A 12 0.446 5.226 -0.158 1.00 0.00 H new ATOM 0 HA GLN A 12 3.139 6.119 0.137 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.001 5.293 2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.526 6.039 2.587 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.483 7.313 0.743 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.564 7.609 2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.114 8.117 -0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.231 9.377 -0.110 1.00 0.00 H new ATOM 185 N CYS A 13 2.614 2.969 0.535 1.00 0.00 N ATOM 186 CA CYS A 13 3.219 1.694 0.918 1.00 0.00 C ATOM 187 C CYS A 13 4.633 1.553 0.349 1.00 0.00 C ATOM 188 O CYS A 13 5.602 1.442 1.101 1.00 0.00 O ATOM 189 CB CYS A 13 2.331 0.515 0.466 1.00 0.00 C ATOM 190 SG CYS A 13 2.149 0.352 -1.341 1.00 0.00 S ATOM 0 H CYS A 13 1.746 2.886 0.006 1.00 0.00 H new ATOM 0 HA CYS A 13 3.296 1.675 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.750 -0.411 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.342 0.632 0.909 1.00 0.00 H new ATOM 195 N ASN A 14 4.760 1.574 -0.972 1.00 0.00 N ATOM 196 CA ASN A 14 6.076 1.468 -1.602 1.00 0.00 C ATOM 197 C ASN A 14 6.894 2.736 -1.383 1.00 0.00 C ATOM 198 O ASN A 14 8.121 2.685 -1.364 1.00 0.00 O ATOM 199 CB ASN A 14 5.989 1.139 -3.105 1.00 0.00 C ATOM 200 CG ASN A 14 5.430 2.261 -3.974 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.414 2.970 -3.504 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 5.900 2.468 -5.092 1.00 0.00 N flip ATOM 0 H ASN A 14 3.980 1.662 -1.624 1.00 0.00 H new ATOM 0 HA ASN A 14 6.583 0.634 -1.117 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.985 0.882 -3.465 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.366 0.254 -3.233 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.682 1.907 -5.428 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.507 3.201 -5.683 1.00 0.00 H new ATOM 209 N VAL A 15 6.210 3.867 -1.223 1.00 0.00 N ATOM 210 CA VAL A 15 6.878 5.133 -0.943 1.00 0.00 C ATOM 211 C VAL A 15 7.698 5.034 0.338 1.00 0.00 C ATOM 212 O VAL A 15 8.837 5.507 0.390 1.00 0.00 O ATOM 213 CB VAL A 15 5.874 6.304 -0.824 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.540 7.534 -0.222 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.282 6.646 -2.187 1.00 0.00 C ATOM 0 H VAL A 15 5.194 3.931 -1.283 1.00 0.00 H new ATOM 0 HA VAL A 15 7.539 5.337 -1.785 1.00 0.00 H new ATOM 0 HB VAL A 15 5.069 5.987 -0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.813 8.343 -0.149 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.916 7.294 0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.368 7.847 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.579 7.472 -2.081 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.082 6.936 -2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.762 5.775 -2.587 1.00 0.00 H new ATOM 225 N ASN A 16 7.130 4.414 1.368 1.00 0.00 N ATOM 226 CA ASN A 16 7.860 4.227 2.612 1.00 0.00 C ATOM 227 C ASN A 16 8.967 3.205 2.400 1.00 0.00 C ATOM 228 O ASN A 16 10.137 3.574 2.286 1.00 0.00 O ATOM 229 CB ASN A 16 6.926 3.767 3.740 1.00 0.00 C ATOM 230 CG ASN A 16 5.839 4.774 4.057 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.119 6.046 3.838 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.751 4.408 4.499 1.00 0.00 N flip ATOM 0 H ASN A 16 6.182 4.039 1.365 1.00 0.00 H new ATOM 0 HA ASN A 16 8.294 5.183 2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.465 2.820 3.459 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.515 3.581 4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.572 3.416 4.655 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.028 5.096 4.709 1.00 0.00 H new ATOM 239 N LYS A 17 8.582 1.931 2.312 1.00 0.00 N ATOM 240 CA LYS A 17 9.484 0.862 1.894 1.00 0.00 C ATOM 241 C LYS A 17 8.784 -0.501 1.968 1.00 0.00 C ATOM 242 O LYS A 17 8.924 -1.228 2.952 1.00 0.00 O ATOM 243 CB LYS A 17 10.765 0.842 2.746 1.00 0.00 C ATOM 244 CG LYS A 17 10.528 0.745 4.246 1.00 0.00 C ATOM 245 CD LYS A 17 11.857 0.705 4.990 1.00 0.00 C ATOM 246 CE LYS A 17 11.662 0.649 6.500 1.00 0.00 C ATOM 247 NZ LYS A 17 11.046 -0.631 6.937 1.00 0.00 N ATOM 0 H LYS A 17 7.637 1.614 2.529 1.00 0.00 H new ATOM 0 HA LYS A 17 9.765 1.059 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.380 -0.002 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.337 1.747 2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.940 1.598 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.950 -0.151 4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.429 -0.164 4.665 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.444 1.587 4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.625 0.775 6.994 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.031 1.480 6.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.025 -0.669 7.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.076 -0.693 6.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.606 -1.428 6.573 1.00 0.00 H new ATOM 261 N VAL A 18 8.044 -0.873 0.927 1.00 0.00 N ATOM 262 CA VAL A 18 7.458 -2.209 0.873 1.00 0.00 C ATOM 263 C VAL A 18 7.420 -2.692 -0.577 1.00 0.00 C ATOM 264 O VAL A 18 7.205 -1.902 -1.501 1.00 0.00 O ATOM 265 CB VAL A 18 6.015 -2.292 1.478 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.846 -1.393 2.699 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.964 -1.990 0.425 1.00 0.00 C ATOM 0 H VAL A 18 7.838 -0.280 0.123 1.00 0.00 H new ATOM 0 HA VAL A 18 8.094 -2.847 1.487 1.00 0.00 H new ATOM 0 HB VAL A 18 5.871 -3.317 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.830 -1.486 3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.553 -1.693 3.472 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.034 -0.357 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.972 -2.055 0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.120 -0.985 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.044 -2.713 -0.387 1.00 0.00 H new ATOM 277 N PRO A 19 7.697 -3.981 -0.795 1.00 0.00 N ATOM 278 CA PRO A 19 7.491 -4.632 -2.091 1.00 0.00 C ATOM 279 C PRO A 19 6.007 -4.693 -2.454 1.00 0.00 C ATOM 280 O PRO A 19 5.159 -4.655 -1.558 1.00 0.00 O ATOM 281 CB PRO A 19 8.043 -6.049 -1.890 1.00 0.00 C ATOM 282 CG PRO A 19 8.886 -5.973 -0.661 1.00 0.00 C ATOM 283 CD PRO A 19 8.275 -4.897 0.192 1.00 0.00 C ATOM 0 HA PRO A 19 7.980 -4.091 -2.901 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.236 -6.772 -1.769 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.631 -6.368 -2.751 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.898 -6.928 -0.136 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.920 -5.734 -0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.516 -5.297 0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.022 -4.402 0.813 1.00 0.00 H new ATOM 291 N PHE A 20 5.683 -4.773 -3.741 1.00 0.00 N ATOM 292 CA PHE A 20 4.283 -4.757 -4.175 1.00 0.00 C ATOM 293 C PHE A 20 3.451 -5.808 -3.436 1.00 0.00 C ATOM 294 O PHE A 20 2.342 -5.516 -2.977 1.00 0.00 O ATOM 295 CB PHE A 20 4.164 -4.972 -5.689 1.00 0.00 C ATOM 296 CG PHE A 20 2.769 -4.755 -6.205 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.875 -5.810 -6.310 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.351 -3.489 -6.579 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.593 -5.605 -6.779 1.00 0.00 C ATOM 300 CE2 PHE A 20 1.070 -3.278 -7.050 1.00 0.00 C ATOM 301 CZ PHE A 20 0.189 -4.337 -7.150 1.00 0.00 C ATOM 0 H PHE A 20 6.362 -4.849 -4.499 1.00 0.00 H new ATOM 0 HA PHE A 20 3.890 -3.770 -3.930 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.845 -4.292 -6.202 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.482 -5.986 -5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.185 -6.803 -6.022 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.035 -2.657 -6.501 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.094 -6.435 -6.856 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.757 -2.286 -7.340 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.813 -4.174 -7.517 1.00 0.00 H new ATOM 311 N ASP A 21 3.997 -7.016 -3.300 1.00 0.00 N ATOM 312 CA ASP A 21 3.290 -8.104 -2.625 1.00 0.00 C ATOM 313 C ASP A 21 2.961 -7.722 -1.184 1.00 0.00 C ATOM 314 O ASP A 21 1.871 -8.005 -0.693 1.00 0.00 O ATOM 315 CB ASP A 21 4.100 -9.413 -2.658 1.00 0.00 C ATOM 316 CG ASP A 21 5.375 -9.365 -1.834 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.321 -9.660 -0.624 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.443 -9.045 -2.398 1.00 0.00 O ATOM 0 H ASP A 21 4.923 -7.265 -3.647 1.00 0.00 H new ATOM 0 HA ASP A 21 2.359 -8.273 -3.166 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.473 -10.227 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.355 -9.646 -3.692 1.00 0.00 H new ATOM 323 N GLN A 22 3.898 -7.051 -0.519 1.00 0.00 N ATOM 324 CA GLN A 22 3.670 -6.573 0.835 1.00 0.00 C ATOM 325 C GLN A 22 2.589 -5.498 0.839 1.00 0.00 C ATOM 326 O GLN A 22 1.745 -5.454 1.737 1.00 0.00 O ATOM 327 CB GLN A 22 4.953 -6.016 1.440 1.00 0.00 C ATOM 328 CG GLN A 22 4.769 -5.548 2.870 1.00 0.00 C ATOM 329 CD GLN A 22 4.455 -6.683 3.831 1.00 0.00 C ATOM 330 OE1 GLN A 22 5.004 -7.861 3.576 1.00 0.00 O flip ATOM 331 NE2 GLN A 22 3.732 -6.496 4.808 1.00 0.00 N flip ATOM 0 H GLN A 22 4.819 -6.828 -0.897 1.00 0.00 H new ATOM 0 HA GLN A 22 3.340 -7.417 1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.727 -6.783 1.410 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.305 -5.183 0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.676 -5.040 3.200 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.963 -4.815 2.906 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.326 -5.575 4.973 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.538 -7.262 5.453 1.00 0.00 H new ATOM 340 N CYS A 23 2.615 -4.638 -0.174 1.00 0.00 N ATOM 341 CA CYS A 23 1.614 -3.582 -0.297 1.00 0.00 C ATOM 342 C CYS A 23 0.231 -4.203 -0.421 1.00 0.00 C ATOM 343 O CYS A 23 -0.713 -3.782 0.247 1.00 0.00 O ATOM 344 CB CYS A 23 1.896 -2.665 -1.501 1.00 0.00 C ATOM 345 SG CYS A 23 0.841 -1.183 -1.562 1.00 0.00 S ATOM 0 H CYS A 23 3.313 -4.650 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 23 1.661 -2.965 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.940 -2.355 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.758 -3.235 -2.420 1.00 0.00 H new ATOM 350 N TYR A 24 0.124 -5.230 -1.254 1.00 0.00 N ATOM 351 CA TYR A 24 -1.124 -5.956 -1.400 1.00 0.00 C ATOM 352 C TYR A 24 -1.549 -6.562 -0.064 1.00 0.00 C ATOM 353 O TYR A 24 -2.716 -6.502 0.302 1.00 0.00 O ATOM 354 CB TYR A 24 -0.998 -7.062 -2.457 1.00 0.00 C ATOM 355 CG TYR A 24 -2.281 -7.828 -2.661 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.270 -7.348 -3.506 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.505 -9.025 -2.000 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.449 -8.041 -3.686 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.677 -9.726 -2.174 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.649 -9.231 -3.017 1.00 0.00 C ATOM 361 OH TYR A 24 -5.823 -9.929 -3.189 1.00 0.00 O ATOM 0 H TYR A 24 0.887 -5.576 -1.836 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.885 -5.249 -1.729 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.691 -6.619 -3.404 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.211 -7.754 -2.159 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.115 -6.417 -4.031 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.747 -9.415 -1.337 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.211 -7.654 -4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.834 -10.659 -1.653 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.801 -10.745 -2.647 1.00 0.00 H new ATOM 371 N GLN A 25 -0.589 -7.096 0.681 1.00 0.00 N ATOM 372 CA GLN A 25 -0.897 -7.822 1.912 1.00 0.00 C ATOM 373 C GLN A 25 -1.417 -6.888 2.996 1.00 0.00 C ATOM 374 O GLN A 25 -2.164 -7.308 3.875 1.00 0.00 O ATOM 375 CB GLN A 25 0.327 -8.589 2.429 1.00 0.00 C ATOM 376 CG GLN A 25 0.628 -9.874 1.653 1.00 0.00 C ATOM 377 CD GLN A 25 -0.496 -10.887 1.758 1.00 0.00 C ATOM 378 OE1 GLN A 25 -1.205 -10.948 2.762 1.00 0.00 O ATOM 379 NE2 GLN A 25 -0.660 -11.691 0.724 1.00 0.00 N ATOM 0 H GLN A 25 0.405 -7.042 0.458 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.681 -8.539 1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.199 -7.936 2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.170 -8.838 3.478 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.798 -9.631 0.604 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.549 -10.317 2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.050 -11.607 -0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.397 -12.396 0.738 1.00 0.00 H new ATOM 388 N MET A 26 -1.017 -5.628 2.945 1.00 0.00 N ATOM 389 CA MET A 26 -1.501 -4.650 3.905 1.00 0.00 C ATOM 390 C MET A 26 -2.773 -3.957 3.404 1.00 0.00 C ATOM 391 O MET A 26 -3.758 -3.847 4.134 1.00 0.00 O ATOM 392 CB MET A 26 -0.412 -3.611 4.199 1.00 0.00 C ATOM 393 CG MET A 26 -0.905 -2.402 4.992 1.00 0.00 C ATOM 394 SD MET A 26 0.369 -1.140 5.218 1.00 0.00 S ATOM 395 CE MET A 26 0.884 -0.838 3.527 1.00 0.00 C ATOM 0 H MET A 26 -0.363 -5.260 2.254 1.00 0.00 H new ATOM 0 HA MET A 26 -1.748 -5.179 4.826 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.394 -4.092 4.753 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.011 -3.266 3.255 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.759 -1.961 4.478 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.257 -2.734 5.969 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.067 0.227 3.387 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.799 -1.394 3.320 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.099 -1.164 2.844 1.00 0.00 H new ATOM 405 N CYS A 27 -2.754 -3.507 2.157 1.00 0.00 N ATOM 406 CA CYS A 27 -3.852 -2.707 1.622 1.00 0.00 C ATOM 407 C CYS A 27 -5.075 -3.555 1.259 1.00 0.00 C ATOM 408 O CYS A 27 -6.199 -3.054 1.278 1.00 0.00 O ATOM 409 CB CYS A 27 -3.386 -1.909 0.401 1.00 0.00 C ATOM 410 SG CYS A 27 -1.865 -0.946 0.691 1.00 0.00 S ATOM 0 H CYS A 27 -1.995 -3.680 1.498 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.157 -2.021 2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.218 -2.596 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.183 -1.230 0.096 1.00 0.00 H new ATOM 415 N SER A 28 -4.874 -4.831 0.933 1.00 0.00 N ATOM 416 CA SER A 28 -6.008 -5.688 0.573 1.00 0.00 C ATOM 417 C SER A 28 -6.962 -5.890 1.765 1.00 0.00 C ATOM 418 O SER A 28 -8.148 -5.609 1.629 1.00 0.00 O ATOM 419 CB SER A 28 -5.566 -7.031 -0.043 1.00 0.00 C ATOM 420 OG SER A 28 -6.685 -7.833 -0.383 1.00 0.00 O ATOM 0 H SER A 28 -3.962 -5.288 0.910 1.00 0.00 H new ATOM 0 HA SER A 28 -6.561 -5.164 -0.206 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.965 -6.845 -0.933 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.932 -7.567 0.664 1.00 0.00 H new ATOM 0 HG SER A 28 -6.449 -8.424 -1.128 1.00 0.00 H new ATOM 426 N PRO A 29 -6.487 -6.359 2.950 1.00 0.00 N ATOM 427 CA PRO A 29 -7.341 -6.469 4.150 1.00 0.00 C ATOM 428 C PRO A 29 -7.968 -5.135 4.561 1.00 0.00 C ATOM 429 O PRO A 29 -8.969 -5.100 5.270 1.00 0.00 O ATOM 430 CB PRO A 29 -6.381 -6.959 5.237 1.00 0.00 C ATOM 431 CG PRO A 29 -5.309 -7.668 4.486 1.00 0.00 C ATOM 432 CD PRO A 29 -5.129 -6.879 3.215 1.00 0.00 C ATOM 0 HA PRO A 29 -8.186 -7.134 3.973 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.978 -6.128 5.817 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.882 -7.625 5.940 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.384 -7.705 5.061 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.593 -8.699 4.273 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.406 -6.073 3.339 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.771 -7.506 2.398 1.00 0.00 H new ATOM 440 N LEU A 30 -7.366 -4.042 4.121 1.00 0.00 N ATOM 441 CA LEU A 30 -7.912 -2.714 4.366 1.00 0.00 C ATOM 442 C LEU A 30 -9.185 -2.555 3.542 1.00 0.00 C ATOM 443 O LEU A 30 -10.266 -2.297 4.076 1.00 0.00 O ATOM 444 CB LEU A 30 -6.875 -1.642 3.965 1.00 0.00 C ATOM 445 CG LEU A 30 -7.090 -0.216 4.512 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.022 0.712 3.956 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.468 0.330 4.165 1.00 0.00 C ATOM 0 H LEU A 30 -6.495 -4.047 3.590 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.143 -2.590 5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.892 -1.984 4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.850 -1.586 2.877 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.018 -0.267 5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.177 1.719 4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.037 0.355 4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.085 0.729 2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.573 1.336 4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.585 0.362 3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.234 -0.316 4.594 1.00 0.00 H new ATOM 459 N GLU A 31 -9.037 -2.733 2.241 1.00 0.00 N ATOM 460 CA GLU A 31 -10.139 -2.555 1.302 1.00 0.00 C ATOM 461 C GLU A 31 -11.190 -3.646 1.506 1.00 0.00 C ATOM 462 O GLU A 31 -12.378 -3.361 1.647 1.00 0.00 O ATOM 463 CB GLU A 31 -9.603 -2.571 -0.140 1.00 0.00 C ATOM 464 CG GLU A 31 -10.570 -2.029 -1.201 1.00 0.00 C ATOM 465 CD GLU A 31 -11.772 -2.919 -1.442 1.00 0.00 C ATOM 466 OE1 GLU A 31 -12.905 -2.488 -1.138 1.00 0.00 O ATOM 467 OE2 GLU A 31 -11.592 -4.048 -1.942 1.00 0.00 O ATOM 0 H GLU A 31 -8.156 -3.004 1.804 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.613 -1.591 1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.684 -1.986 -0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.339 -3.596 -0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.916 -1.042 -0.894 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.031 -1.900 -2.139 1.00 0.00 H new