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= -0.0425 F(o=-1.4!,f=-0.043) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0377 (180deg=-0.239) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 143:sc= 0.00394 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.0286 F(o=-1.2,f=-0.029) USER MOD Single : A 14 ASN : amide:sc= -0.0987 K(o=-0.099,f=-0.63) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0164 F(o=-1.2!,f=-0.016) USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0497) USER MOD Single : A 22 GLN : amide:sc= -1.28 K(o=-1.3,f=-2.8) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -0.187 F(o=-1.7,f=-0.19) USER MOD Single : A 26 MET CE :methyl 153:sc= -0.332 (180deg=-1.67) USER MOD Single : A 28 SER OG : rot -89:sc= -1.92! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.605 5.322 -1.991 1.00 0.00 N ATOM 36 CA GLN A 4 -9.669 6.442 -1.948 1.00 0.00 C ATOM 37 C GLN A 4 -8.570 6.192 -0.928 1.00 0.00 C ATOM 38 O GLN A 4 -7.385 6.371 -1.223 1.00 0.00 O ATOM 39 CB GLN A 4 -10.379 7.764 -1.635 1.00 0.00 C ATOM 40 CG GLN A 4 -11.391 8.205 -2.694 1.00 0.00 C ATOM 41 CD GLN A 4 -11.932 9.600 -2.437 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.112 10.464 -1.860 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -13.079 9.901 -2.764 1.00 0.00 N flip ATOM 0 HA GLN A 4 -9.222 6.523 -2.939 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.892 7.669 -0.678 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.629 8.546 -1.519 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.919 8.177 -3.676 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -12.219 7.497 -2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -13.682 9.207 -3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -13.427 10.844 -2.592 1.00 0.00 H new ATOM 52 N GLN A 5 -8.958 5.765 0.266 1.00 0.00 N ATOM 53 CA GLN A 5 -7.984 5.460 1.309 1.00 0.00 C ATOM 54 C GLN A 5 -7.113 4.286 0.886 1.00 0.00 C ATOM 55 O GLN A 5 -5.932 4.215 1.230 1.00 0.00 O ATOM 56 CB GLN A 5 -8.657 5.144 2.648 1.00 0.00 C ATOM 57 CG GLN A 5 -9.313 6.344 3.326 1.00 0.00 C ATOM 58 CD GLN A 5 -9.853 6.010 4.706 1.00 0.00 C ATOM 59 OE1 GLN A 5 -10.266 4.765 4.901 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -9.901 6.864 5.590 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.931 5.622 0.537 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.367 6.348 1.446 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.413 4.375 2.488 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.913 4.723 3.324 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.586 7.152 3.410 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.127 6.711 2.700 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.574 7.812 5.402 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.268 6.625 6.511 1.00 0.00 H new ATOM 69 N ALA A 6 -7.704 3.371 0.130 1.00 0.00 N ATOM 70 CA ALA A 6 -6.967 2.238 -0.407 1.00 0.00 C ATOM 71 C ALA A 6 -5.865 2.710 -1.341 1.00 0.00 C ATOM 72 O ALA A 6 -4.735 2.227 -1.276 1.00 0.00 O ATOM 73 CB ALA A 6 -7.895 1.279 -1.133 1.00 0.00 C ATOM 0 H ALA A 6 -8.691 3.392 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.513 1.708 0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.318 0.441 -1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.649 0.908 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.384 1.799 -1.957 1.00 0.00 H new ATOM 79 N LYS A 7 -6.191 3.677 -2.189 1.00 0.00 N ATOM 80 CA LYS A 7 -5.219 4.209 -3.132 1.00 0.00 C ATOM 81 C LYS A 7 -4.091 4.909 -2.381 1.00 0.00 C ATOM 82 O LYS A 7 -2.934 4.863 -2.795 1.00 0.00 O ATOM 83 CB LYS A 7 -5.891 5.174 -4.115 1.00 0.00 C ATOM 84 CG LYS A 7 -4.951 5.693 -5.195 1.00 0.00 C ATOM 85 CD LYS A 7 -4.492 4.569 -6.130 1.00 0.00 C ATOM 86 CE LYS A 7 -3.444 5.055 -7.132 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.190 5.488 -6.456 1.00 0.00 N ATOM 0 H LYS A 7 -7.115 4.106 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.799 3.381 -3.703 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.733 4.669 -4.589 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.297 6.020 -3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.454 6.467 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.082 6.158 -4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.078 3.751 -5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.352 4.170 -6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.219 4.256 -7.838 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.851 5.885 -7.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.431 5.583 -7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.346 6.404 -5.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.916 4.779 -5.746 1.00 0.00 H new ATOM 101 N TYR A 8 -4.437 5.540 -1.262 1.00 0.00 N ATOM 102 CA TYR A 8 -3.448 6.193 -0.413 1.00 0.00 C ATOM 103 C TYR A 8 -2.503 5.156 0.182 1.00 0.00 C ATOM 104 O TYR A 8 -1.285 5.344 0.180 1.00 0.00 O ATOM 105 CB TYR A 8 -4.137 6.990 0.700 1.00 0.00 C ATOM 106 CG TYR A 8 -3.184 7.768 1.579 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.842 7.309 2.846 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.632 8.962 1.142 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.979 8.024 3.653 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.767 9.682 1.943 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.444 9.209 3.197 1.00 0.00 C ATOM 112 OH TYR A 8 -0.588 9.929 4.001 1.00 0.00 O ATOM 0 H TYR A 8 -5.396 5.612 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.869 6.887 -1.022 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.848 7.683 0.250 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.711 6.304 1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.258 6.379 3.205 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.882 9.335 0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.725 7.656 4.636 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.346 10.611 1.589 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.300 10.738 3.530 1.00 0.00 H new ATOM 122 N CYS A 9 -3.071 4.056 0.676 1.00 0.00 N ATOM 123 CA CYS A 9 -2.272 2.966 1.230 1.00 0.00 C ATOM 124 C CYS A 9 -1.276 2.456 0.198 1.00 0.00 C ATOM 125 O CYS A 9 -0.074 2.387 0.459 1.00 0.00 O ATOM 126 CB CYS A 9 -3.160 1.799 1.694 1.00 0.00 C ATOM 127 SG CYS A 9 -2.215 0.299 2.118 1.00 0.00 S ATOM 0 H CYS A 9 -4.078 3.897 0.703 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.736 3.363 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.737 2.114 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.874 1.560 0.906 1.00 0.00 H new ATOM 132 N TYR A 10 -1.786 2.129 -0.977 1.00 0.00 N ATOM 133 CA TYR A 10 -0.971 1.552 -2.037 1.00 0.00 C ATOM 134 C TYR A 10 -0.008 2.570 -2.635 1.00 0.00 C ATOM 135 O TYR A 10 0.964 2.202 -3.286 1.00 0.00 O ATOM 136 CB TYR A 10 -1.864 0.967 -3.129 1.00 0.00 C ATOM 137 CG TYR A 10 -2.462 -0.363 -2.756 1.00 0.00 C ATOM 138 CD1 TYR A 10 -3.757 -0.467 -2.267 1.00 0.00 C ATOM 139 CD2 TYR A 10 -1.719 -1.520 -2.890 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.289 -1.690 -1.925 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.240 -2.744 -2.551 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.528 -2.830 -2.069 1.00 0.00 C ATOM 143 OH TYR A 10 -4.052 -4.055 -1.725 1.00 0.00 O ATOM 0 H TYR A 10 -2.768 2.254 -1.224 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.373 0.756 -1.594 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.667 1.671 -3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.282 0.853 -4.043 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.356 0.424 -2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.709 -1.460 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.298 -1.756 -1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.642 -3.637 -2.662 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.733 -4.736 -2.354 1.00 0.00 H new ATOM 153 N GLU A 11 -0.287 3.845 -2.435 1.00 0.00 N ATOM 154 CA GLU A 11 0.620 4.884 -2.882 1.00 0.00 C ATOM 155 C GLU A 11 1.784 5.042 -1.902 1.00 0.00 C ATOM 156 O GLU A 11 2.945 5.005 -2.299 1.00 0.00 O ATOM 157 CB GLU A 11 -0.125 6.218 -3.055 1.00 0.00 C ATOM 158 CG GLU A 11 0.751 7.349 -3.565 1.00 0.00 C ATOM 159 CD GLU A 11 -0.001 8.659 -3.655 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.035 9.404 -2.653 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.563 8.950 -4.729 1.00 0.00 O ATOM 0 H GLU A 11 -1.129 4.184 -1.969 1.00 0.00 H new ATOM 0 HA GLU A 11 1.024 4.590 -3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.954 6.073 -3.747 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.557 6.509 -2.097 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.608 7.469 -2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.142 7.088 -4.548 1.00 0.00 H new ATOM 168 N GLN A 12 1.474 5.178 -0.614 1.00 0.00 N ATOM 169 CA GLN A 12 2.484 5.522 0.378 1.00 0.00 C ATOM 170 C GLN A 12 3.306 4.313 0.812 1.00 0.00 C ATOM 171 O GLN A 12 4.427 4.472 1.289 1.00 0.00 O ATOM 172 CB GLN A 12 1.834 6.181 1.598 1.00 0.00 C ATOM 173 CG GLN A 12 1.032 7.414 1.252 1.00 0.00 C ATOM 174 CD GLN A 12 1.890 8.551 0.745 1.00 0.00 C ATOM 175 OE1 GLN A 12 2.109 8.583 -0.553 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 2.353 9.392 1.515 1.00 0.00 N flip ATOM 0 H GLN A 12 0.534 5.055 -0.236 1.00 0.00 H new ATOM 0 HA GLN A 12 3.167 6.228 -0.094 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.183 5.458 2.090 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.610 6.450 2.314 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.291 7.159 0.494 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.484 7.744 2.135 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.159 9.330 2.514 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.931 10.151 1.154 1.00 0.00 H new ATOM 185 N CYS A 13 2.767 3.111 0.633 1.00 0.00 N ATOM 186 CA CYS A 13 3.440 1.902 1.103 1.00 0.00 C ATOM 187 C CYS A 13 4.809 1.740 0.440 1.00 0.00 C ATOM 188 O CYS A 13 5.825 1.626 1.127 1.00 0.00 O ATOM 189 CB CYS A 13 2.559 0.663 0.860 1.00 0.00 C ATOM 190 SG CYS A 13 2.123 0.364 -0.882 1.00 0.00 S ATOM 0 H CYS A 13 1.873 2.947 0.170 1.00 0.00 H new ATOM 0 HA CYS A 13 3.602 2.000 2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.077 -0.215 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.640 0.770 1.436 1.00 0.00 H new ATOM 195 N ASN A 14 4.840 1.757 -0.886 1.00 0.00 N ATOM 196 CA ASN A 14 6.102 1.643 -1.619 1.00 0.00 C ATOM 197 C ASN A 14 6.936 2.915 -1.491 1.00 0.00 C ATOM 198 O ASN A 14 8.164 2.868 -1.560 1.00 0.00 O ATOM 199 CB ASN A 14 5.852 1.314 -3.096 1.00 0.00 C ATOM 200 CG ASN A 14 4.904 2.294 -3.772 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.698 2.070 -3.795 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.423 3.389 -4.321 1.00 0.00 N ATOM 0 H ASN A 14 4.013 1.848 -1.477 1.00 0.00 H new ATOM 0 HA ASN A 14 6.665 0.823 -1.174 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.803 1.312 -3.628 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.441 0.307 -3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.814 4.069 -4.776 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.430 3.549 -4.286 1.00 0.00 H new ATOM 209 N VAL A 15 6.269 4.051 -1.310 1.00 0.00 N ATOM 210 CA VAL A 15 6.962 5.317 -1.096 1.00 0.00 C ATOM 211 C VAL A 15 7.755 5.272 0.209 1.00 0.00 C ATOM 212 O VAL A 15 8.848 5.835 0.302 1.00 0.00 O ATOM 213 CB VAL A 15 5.982 6.519 -1.083 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.673 7.791 -0.605 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.390 6.741 -2.471 1.00 0.00 C ATOM 0 H VAL A 15 5.251 4.121 -1.307 1.00 0.00 H new ATOM 0 HA VAL A 15 7.648 5.459 -1.931 1.00 0.00 H new ATOM 0 HB VAL A 15 5.178 6.283 -0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.960 8.615 -0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.052 7.641 0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.502 8.027 -1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.705 7.588 -2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.192 6.946 -3.180 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.850 5.847 -2.783 1.00 0.00 H new ATOM 225 N ASN A 16 7.210 4.593 1.215 1.00 0.00 N ATOM 226 CA ASN A 16 7.935 4.406 2.467 1.00 0.00 C ATOM 227 C ASN A 16 9.019 3.357 2.282 1.00 0.00 C ATOM 228 O ASN A 16 10.201 3.697 2.192 1.00 0.00 O ATOM 229 CB ASN A 16 6.990 3.996 3.606 1.00 0.00 C ATOM 230 CG ASN A 16 5.962 5.062 3.937 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.311 6.317 3.717 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.860 4.757 4.393 1.00 0.00 N flip ATOM 0 H ASN A 16 6.283 4.169 1.189 1.00 0.00 H new ATOM 0 HA ASN A 16 8.393 5.357 2.740 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.475 3.076 3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.578 3.777 4.497 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.626 3.777 4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.180 5.485 4.614 1.00 0.00 H new ATOM 239 N LYS A 17 8.609 2.090 2.198 1.00 0.00 N ATOM 240 CA LYS A 17 9.502 1.001 1.813 1.00 0.00 C ATOM 241 C LYS A 17 8.772 -0.341 1.896 1.00 0.00 C ATOM 242 O LYS A 17 8.891 -1.043 2.900 1.00 0.00 O ATOM 243 CB LYS A 17 10.734 0.954 2.726 1.00 0.00 C ATOM 244 CG LYS A 17 11.823 0.009 2.240 1.00 0.00 C ATOM 245 CD LYS A 17 13.003 0.005 3.208 1.00 0.00 C ATOM 246 CE LYS A 17 14.108 -0.936 2.746 1.00 0.00 C ATOM 247 NZ LYS A 17 14.771 -0.447 1.509 1.00 0.00 N ATOM 0 H LYS A 17 7.653 1.793 2.394 1.00 0.00 H new ATOM 0 HA LYS A 17 9.823 1.183 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.149 1.958 2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.422 0.651 3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.421 -1.000 2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.160 0.313 1.249 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.401 1.016 3.301 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.660 -0.295 4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.850 -1.042 3.538 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.690 -1.927 2.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.591 -1.049 1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.098 -0.483 0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.088 0.533 1.650 1.00 0.00 H new ATOM 261 N VAL A 18 8.029 -0.715 0.852 1.00 0.00 N ATOM 262 CA VAL A 18 7.431 -2.051 0.786 1.00 0.00 C ATOM 263 C VAL A 18 7.255 -2.453 -0.683 1.00 0.00 C ATOM 264 O VAL A 18 6.981 -1.603 -1.535 1.00 0.00 O ATOM 265 CB VAL A 18 6.043 -2.171 1.519 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.900 -1.193 2.680 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.887 -2.025 0.543 1.00 0.00 C ATOM 0 H VAL A 18 7.828 -0.119 0.049 1.00 0.00 H new ATOM 0 HA VAL A 18 8.117 -2.719 1.307 1.00 0.00 H new ATOM 0 HB VAL A 18 6.009 -3.173 1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.923 -1.322 3.146 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.682 -1.384 3.415 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.993 -0.172 2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.943 -2.113 1.081 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.940 -1.049 0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.948 -2.808 -0.213 1.00 0.00 H new ATOM 277 N PRO A 19 7.470 -3.736 -1.006 1.00 0.00 N ATOM 278 CA PRO A 19 7.151 -4.285 -2.325 1.00 0.00 C ATOM 279 C PRO A 19 5.640 -4.348 -2.564 1.00 0.00 C ATOM 280 O PRO A 19 4.872 -4.416 -1.600 1.00 0.00 O ATOM 281 CB PRO A 19 7.729 -5.708 -2.293 1.00 0.00 C ATOM 282 CG PRO A 19 8.613 -5.761 -1.094 1.00 0.00 C ATOM 283 CD PRO A 19 8.078 -4.740 -0.129 1.00 0.00 C ATOM 0 HA PRO A 19 7.561 -3.667 -3.124 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.935 -6.451 -2.226 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.290 -5.922 -3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.606 -6.756 -0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.646 -5.539 -1.362 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.347 -5.175 0.553 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.871 -4.312 0.484 1.00 0.00 H new ATOM 291 N PHE A 20 5.210 -4.323 -3.826 1.00 0.00 N ATOM 292 CA PHE A 20 3.778 -4.346 -4.150 1.00 0.00 C ATOM 293 C PHE A 20 3.062 -5.491 -3.428 1.00 0.00 C ATOM 294 O PHE A 20 2.005 -5.286 -2.827 1.00 0.00 O ATOM 295 CB PHE A 20 3.553 -4.467 -5.665 1.00 0.00 C ATOM 296 CG PHE A 20 2.106 -4.362 -6.069 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.544 -3.129 -6.353 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.308 -5.494 -6.161 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.217 -3.026 -6.726 1.00 0.00 C ATOM 300 CE2 PHE A 20 -0.019 -5.396 -6.532 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.565 -4.160 -6.814 1.00 0.00 C ATOM 0 H PHE A 20 5.826 -4.287 -4.638 1.00 0.00 H new ATOM 0 HA PHE A 20 3.357 -3.401 -3.807 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.121 -3.687 -6.172 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.949 -5.423 -6.008 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.149 -2.237 -6.282 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.730 -6.463 -5.940 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.208 -2.058 -6.949 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.628 -6.285 -6.601 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.603 -4.080 -7.103 1.00 0.00 H new ATOM 311 N ASP A 21 3.657 -6.682 -3.465 1.00 0.00 N ATOM 312 CA ASP A 21 3.054 -7.861 -2.843 1.00 0.00 C ATOM 313 C ASP A 21 2.834 -7.645 -1.349 1.00 0.00 C ATOM 314 O ASP A 21 1.792 -8.020 -0.813 1.00 0.00 O ATOM 315 CB ASP A 21 3.909 -9.117 -3.079 1.00 0.00 C ATOM 316 CG ASP A 21 5.331 -8.983 -2.570 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.211 -8.589 -3.362 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.575 -9.275 -1.382 1.00 0.00 O ATOM 0 H ASP A 21 4.554 -6.857 -3.918 1.00 0.00 H new ATOM 0 HA ASP A 21 2.084 -8.015 -3.315 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.435 -9.967 -2.589 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.932 -9.336 -4.147 1.00 0.00 H new ATOM 323 N GLN A 22 3.806 -7.030 -0.686 1.00 0.00 N ATOM 324 CA GLN A 22 3.684 -6.716 0.729 1.00 0.00 C ATOM 325 C GLN A 22 2.615 -5.651 0.950 1.00 0.00 C ATOM 326 O GLN A 22 1.893 -5.678 1.947 1.00 0.00 O ATOM 327 CB GLN A 22 5.020 -6.234 1.294 1.00 0.00 C ATOM 328 CG GLN A 22 4.971 -5.947 2.785 1.00 0.00 C ATOM 329 CD GLN A 22 6.272 -5.379 3.317 1.00 0.00 C ATOM 330 OE1 GLN A 22 7.350 -5.677 2.804 1.00 0.00 O ATOM 331 NE2 GLN A 22 6.181 -4.561 4.350 1.00 0.00 N ATOM 0 H GLN A 22 4.688 -6.739 -1.108 1.00 0.00 H new ATOM 0 HA GLN A 22 3.391 -7.626 1.252 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.782 -6.989 1.101 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.325 -5.330 0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.163 -5.244 2.989 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.736 -6.867 3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.268 -4.339 4.746 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.024 -4.151 4.752 1.00 0.00 H new ATOM 340 N CYS A 23 2.512 -4.717 0.012 1.00 0.00 N ATOM 341 CA CYS A 23 1.491 -3.673 0.097 1.00 0.00 C ATOM 342 C CYS A 23 0.108 -4.311 0.033 1.00 0.00 C ATOM 343 O CYS A 23 -0.800 -3.942 0.785 1.00 0.00 O ATOM 344 CB CYS A 23 1.656 -2.630 -1.024 1.00 0.00 C ATOM 345 SG CYS A 23 0.716 -1.093 -0.760 1.00 0.00 S ATOM 0 H CYS A 23 3.115 -4.658 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 23 1.608 -3.151 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.713 -2.383 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.343 -3.076 -1.968 1.00 0.00 H new ATOM 350 N TYR A 24 -0.034 -5.298 -0.850 1.00 0.00 N ATOM 351 CA TYR A 24 -1.263 -6.072 -0.943 1.00 0.00 C ATOM 352 C TYR A 24 -1.511 -6.837 0.351 1.00 0.00 C ATOM 353 O TYR A 24 -2.645 -7.002 0.762 1.00 0.00 O ATOM 354 CB TYR A 24 -1.205 -7.055 -2.124 1.00 0.00 C ATOM 355 CG TYR A 24 -2.533 -7.717 -2.422 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.511 -7.049 -3.145 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.810 -9.003 -1.976 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.729 -7.643 -3.418 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.023 -9.604 -2.246 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.982 -8.920 -2.969 1.00 0.00 C ATOM 361 OH TYR A 24 -6.196 -9.513 -3.235 1.00 0.00 O ATOM 0 H TYR A 24 0.691 -5.578 -1.511 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.085 -5.376 -1.109 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.865 -6.524 -3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.464 -7.825 -1.910 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.317 -6.048 -3.501 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.065 -9.541 -1.409 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.479 -7.108 -3.981 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.222 -10.605 -1.893 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.212 -10.414 -2.849 1.00 0.00 H new ATOM 371 N GLN A 25 -0.449 -7.269 1.014 1.00 0.00 N ATOM 372 CA GLN A 25 -0.594 -8.097 2.213 1.00 0.00 C ATOM 373 C GLN A 25 -1.267 -7.305 3.328 1.00 0.00 C ATOM 374 O GLN A 25 -2.068 -7.841 4.093 1.00 0.00 O ATOM 375 CB GLN A 25 0.770 -8.617 2.709 1.00 0.00 C ATOM 376 CG GLN A 25 1.463 -9.623 1.780 1.00 0.00 C ATOM 377 CD GLN A 25 2.798 -10.094 2.326 1.00 0.00 C ATOM 378 OE1 GLN A 25 3.445 -9.264 3.131 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 3.240 -11.205 2.034 1.00 0.00 N flip ATOM 0 H GLN A 25 0.515 -7.066 0.750 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.214 -8.952 1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.434 -7.765 2.856 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.630 -9.084 3.684 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.811 -10.484 1.631 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.615 -9.165 0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.712 -11.816 1.411 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.134 -11.515 2.415 1.00 0.00 H new ATOM 388 N MET A 26 -0.952 -6.020 3.398 1.00 0.00 N ATOM 389 CA MET A 26 -1.467 -5.164 4.454 1.00 0.00 C ATOM 390 C MET A 26 -2.871 -4.646 4.141 1.00 0.00 C ATOM 391 O MET A 26 -3.766 -4.720 4.983 1.00 0.00 O ATOM 392 CB MET A 26 -0.494 -3.998 4.683 1.00 0.00 C ATOM 393 CG MET A 26 -1.079 -2.829 5.467 1.00 0.00 C ATOM 394 SD MET A 26 0.100 -1.476 5.687 1.00 0.00 S ATOM 395 CE MET A 26 0.677 -1.213 4.007 1.00 0.00 C ATOM 0 H MET A 26 -0.340 -5.547 2.733 1.00 0.00 H new ATOM 0 HA MET A 26 -1.548 -5.757 5.365 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.382 -4.372 5.213 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.150 -3.634 3.715 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.962 -2.455 4.949 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.408 -3.181 6.445 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.000 -0.178 3.891 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.514 -1.880 3.801 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.133 -1.421 3.307 1.00 0.00 H new ATOM 405 N CYS A 27 -3.075 -4.134 2.937 1.00 0.00 N ATOM 406 CA CYS A 27 -4.335 -3.465 2.611 1.00 0.00 C ATOM 407 C CYS A 27 -5.291 -4.321 1.781 1.00 0.00 C ATOM 408 O CYS A 27 -6.314 -3.820 1.314 1.00 0.00 O ATOM 409 CB CYS A 27 -4.086 -2.105 1.949 1.00 0.00 C ATOM 410 SG CYS A 27 -3.538 -0.838 3.143 1.00 0.00 S ATOM 0 H CYS A 27 -2.397 -4.165 2.175 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.839 -3.300 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.332 -2.216 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.001 -1.769 1.461 1.00 0.00 H new ATOM 415 N SER A 28 -4.970 -5.596 1.575 1.00 0.00 N ATOM 416 CA SER A 28 -5.912 -6.512 0.928 1.00 0.00 C ATOM 417 C SER A 28 -7.280 -6.543 1.639 1.00 0.00 C ATOM 418 O SER A 28 -8.303 -6.460 0.967 1.00 0.00 O ATOM 419 CB SER A 28 -5.326 -7.925 0.790 1.00 0.00 C ATOM 420 OG SER A 28 -4.583 -8.302 1.938 1.00 0.00 O ATOM 0 H SER A 28 -4.079 -6.016 1.841 1.00 0.00 H new ATOM 0 HA SER A 28 -6.082 -6.123 -0.076 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.134 -8.639 0.629 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.683 -7.968 -0.089 1.00 0.00 H new ATOM 0 HG SER A 28 -3.650 -8.024 1.830 1.00 0.00 H new ATOM 426 N PRO A 29 -7.345 -6.645 2.992 1.00 0.00 N ATOM 427 CA PRO A 29 -8.629 -6.579 3.718 1.00 0.00 C ATOM 428 C PRO A 29 -9.361 -5.248 3.517 1.00 0.00 C ATOM 429 O PRO A 29 -10.541 -5.117 3.835 1.00 0.00 O ATOM 430 CB PRO A 29 -8.223 -6.740 5.188 1.00 0.00 C ATOM 431 CG PRO A 29 -6.911 -7.445 5.137 1.00 0.00 C ATOM 432 CD PRO A 29 -6.221 -6.903 3.915 1.00 0.00 C ATOM 0 HA PRO A 29 -9.324 -7.340 3.363 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.135 -5.773 5.684 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.962 -7.317 5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.326 -7.255 6.037 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.046 -8.524 5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.662 -5.994 4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.513 -7.619 3.499 1.00 0.00 H new ATOM 440 N LEU A 30 -8.645 -4.263 3.002 1.00 0.00 N ATOM 441 CA LEU A 30 -9.203 -2.942 2.748 1.00 0.00 C ATOM 442 C LEU A 30 -9.752 -2.885 1.320 1.00 0.00 C ATOM 443 O LEU A 30 -10.944 -2.669 1.102 1.00 0.00 O ATOM 444 CB LEU A 30 -8.104 -1.879 2.947 1.00 0.00 C ATOM 445 CG LEU A 30 -8.564 -0.436 3.237 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.353 0.484 3.322 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.533 0.076 2.177 1.00 0.00 C ATOM 0 H LEU A 30 -7.661 -4.354 2.748 1.00 0.00 H new ATOM 0 HA LEU A 30 -10.018 -2.743 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.466 -2.202 3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.484 -1.862 2.051 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.092 -0.441 4.191 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.683 1.502 3.527 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.696 0.147 4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.812 0.462 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.832 1.096 2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.046 0.063 1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.415 -0.564 2.151 1.00 0.00 H new ATOM 459 N GLU A 31 -8.862 -3.097 0.363 1.00 0.00 N ATOM 460 CA GLU A 31 -9.188 -2.963 -1.057 1.00 0.00 C ATOM 461 C GLU A 31 -9.955 -4.192 -1.548 1.00 0.00 C ATOM 462 O GLU A 31 -11.026 -4.062 -2.142 1.00 0.00 O ATOM 463 CB GLU A 31 -7.886 -2.758 -1.856 1.00 0.00 C ATOM 464 CG GLU A 31 -8.054 -2.079 -3.219 1.00 0.00 C ATOM 465 CD GLU A 31 -8.594 -2.998 -4.289 1.00 0.00 C ATOM 466 OE1 GLU A 31 -9.741 -2.795 -4.736 1.00 0.00 O ATOM 467 OE2 GLU A 31 -7.861 -3.917 -4.703 1.00 0.00 O ATOM 0 H GLU A 31 -7.895 -3.366 0.543 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.832 -2.096 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.200 -2.162 -1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.416 -3.730 -2.008 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.725 -1.227 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.090 -1.686 -3.542 1.00 0.00 H new