USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 193 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 71 CYS SG : rot -179:sc= 3.02 USER MOD Set 1.2: A 73 THR OG1 : rot 132:sc= 0.967 USER MOD Set 1.3: A 74 CYS SG : rot -54:sc= 1.92 USER MOD Set 1.4: A 76 ASN : amide:sc= 0.954 K(o=9.2,f=7.8) USER MOD Set 1.5: A 78 ASN : amide:sc= -0.0619! C(o=9.2!,f=-5.1!) USER MOD Set 1.6: A 85 CYS SG : rot -168:sc= 3.58 USER MOD Set 1.7: A 86 ASN :FLIP amide:sc= 0.944 F(o=6.8,f=9.2) USER MOD Set 1.8: A 87 MET CE :methyl -117:sc= 0 (180deg=-0.492) USER MOD Set 1.9: A 88 CYS SG : rot 130:sc= -3.1! USER MOD Set 1.10: A 90 THR OG1 : rot 136:sc= 0.952 USER MOD Single : A 70 GLN : amide:sc= 0.295 X(o=0.29,f=0) USER MOD Single : A 72 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0585) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 65:sc= 1.35 USER MOD Single : A 89 ASN : amide:sc= 0.403 K(o=0.4,f=-0.26) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -9.057 0.544 -0.498 1.00 0.00 N ATOM 57 CA ASP A 68 -7.893 0.814 0.337 1.00 0.00 C ATOM 58 C ASP A 68 -6.974 -0.397 0.353 1.00 0.00 C ATOM 59 O ASP A 68 -7.438 -1.536 0.457 1.00 0.00 O ATOM 60 CB ASP A 68 -8.319 1.135 1.777 1.00 0.00 C ATOM 61 CG ASP A 68 -9.206 2.363 1.899 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.919 2.705 0.930 1.00 0.00 O ATOM 63 OD2 ASP A 68 -9.211 2.986 2.984 1.00 0.00 O ATOM 0 HA ASP A 68 -7.369 1.674 -0.081 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.847 0.275 2.189 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.426 1.282 2.385 1.00 0.00 H new ATOM 68 N TRP A 69 -5.677 -0.158 0.262 1.00 0.00 N ATOM 69 CA TRP A 69 -4.713 -1.236 0.271 1.00 0.00 C ATOM 70 C TRP A 69 -3.655 -1.014 1.347 1.00 0.00 C ATOM 71 O TRP A 69 -3.499 0.094 1.869 1.00 0.00 O ATOM 72 CB TRP A 69 -4.060 -1.368 -1.108 1.00 0.00 C ATOM 73 CG TRP A 69 -3.056 -0.298 -1.414 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.316 0.995 -1.760 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.630 -0.439 -1.422 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.138 1.669 -1.977 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.089 0.809 -1.771 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.759 -1.498 -1.159 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.283 1.026 -1.870 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.602 -1.283 -1.258 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.112 -0.028 -1.609 1.00 0.00 C ATOM 0 H TRP A 69 -5.271 0.774 0.181 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.236 -2.164 0.503 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.571 -2.340 -1.175 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.839 -1.349 -1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.302 1.426 -1.850 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.057 2.649 -2.247 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.143 -2.469 -0.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.678 1.993 -2.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.284 -2.097 -1.061 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.181 0.110 -1.675 1.00 0.00 H new ATOM 92 N GLN A 70 -2.934 -2.074 1.669 1.00 0.00 N ATOM 93 CA GLN A 70 -1.874 -2.022 2.658 1.00 0.00 C ATOM 94 C GLN A 70 -0.663 -2.761 2.105 1.00 0.00 C ATOM 95 O GLN A 70 -0.802 -3.840 1.518 1.00 0.00 O ATOM 96 CB GLN A 70 -2.359 -2.629 3.988 1.00 0.00 C ATOM 97 CG GLN A 70 -1.393 -3.613 4.630 1.00 0.00 C ATOM 98 CD GLN A 70 -1.936 -5.028 4.652 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.643 -5.423 5.580 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.618 -5.793 3.624 1.00 0.00 N ATOM 0 H GLN A 70 -3.068 -2.995 1.251 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.592 -0.989 2.863 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -2.552 -1.819 4.692 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.309 -3.134 3.815 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.449 -3.598 4.086 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -1.178 -3.294 5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -1.029 -5.425 2.877 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -1.961 -6.752 3.577 1.00 0.00 H new ATOM 109 N CYS A 71 0.512 -2.172 2.265 1.00 0.00 N ATOM 110 CA CYS A 71 1.721 -2.719 1.689 1.00 0.00 C ATOM 111 C CYS A 71 2.127 -3.991 2.419 1.00 0.00 C ATOM 112 O CYS A 71 1.917 -4.131 3.627 1.00 0.00 O ATOM 113 CB CYS A 71 2.818 -1.653 1.712 1.00 0.00 C ATOM 114 SG CYS A 71 4.470 -2.210 2.241 1.00 0.00 S ATOM 0 H CYS A 71 0.650 -1.310 2.793 1.00 0.00 H new ATOM 0 HA CYS A 71 1.549 -2.997 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.904 -1.228 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.500 -0.848 2.374 1.00 0.00 H new ATOM 0 HG CYS A 71 5.291 -1.202 2.232 1.00 0.00 H new ATOM 119 N LYS A 72 2.701 -4.914 1.670 1.00 0.00 N ATOM 120 CA LYS A 72 2.980 -6.249 2.168 1.00 0.00 C ATOM 121 C LYS A 72 4.277 -6.294 2.967 1.00 0.00 C ATOM 122 O LYS A 72 4.637 -7.338 3.521 1.00 0.00 O ATOM 123 CB LYS A 72 3.054 -7.222 0.991 1.00 0.00 C ATOM 124 CG LYS A 72 4.241 -6.974 0.075 1.00 0.00 C ATOM 125 CD LYS A 72 3.984 -7.485 -1.335 1.00 0.00 C ATOM 126 CE LYS A 72 5.118 -7.113 -2.277 1.00 0.00 C ATOM 127 NZ LYS A 72 6.397 -7.761 -1.886 1.00 0.00 N ATOM 0 H LYS A 72 2.986 -4.761 0.703 1.00 0.00 H new ATOM 0 HA LYS A 72 2.172 -6.539 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.108 -8.241 1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.135 -7.148 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.457 -5.906 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.124 -7.465 0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.867 -8.568 -1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.048 -7.070 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.857 -7.408 -3.293 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.246 -6.031 -2.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 7.115 -7.580 -2.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.720 -7.371 -0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 6.252 -8.786 -1.791 1.00 0.00 H new ATOM 141 N THR A 73 4.976 -5.171 3.025 1.00 0.00 N ATOM 142 CA THR A 73 6.255 -5.114 3.712 1.00 0.00 C ATOM 143 C THR A 73 6.092 -4.708 5.175 1.00 0.00 C ATOM 144 O THR A 73 6.660 -5.341 6.065 1.00 0.00 O ATOM 145 CB THR A 73 7.222 -4.144 3.013 1.00 0.00 C ATOM 146 OG1 THR A 73 7.021 -4.189 1.593 1.00 0.00 O ATOM 147 CG2 THR A 73 8.663 -4.498 3.343 1.00 0.00 C ATOM 0 H THR A 73 4.680 -4.290 2.606 1.00 0.00 H new ATOM 0 HA THR A 73 6.675 -6.119 3.676 1.00 0.00 H new ATOM 0 HB THR A 73 7.020 -3.135 3.372 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.950 -3.276 1.244 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.333 -3.801 2.840 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.816 -4.434 4.420 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.875 -5.513 3.006 1.00 0.00 H new ATOM 155 N CYS A 74 5.310 -3.668 5.432 1.00 0.00 N ATOM 156 CA CYS A 74 5.137 -3.179 6.792 1.00 0.00 C ATOM 157 C CYS A 74 3.814 -3.662 7.369 1.00 0.00 C ATOM 158 O CYS A 74 3.639 -3.703 8.589 1.00 0.00 O ATOM 159 CB CYS A 74 5.186 -1.653 6.815 1.00 0.00 C ATOM 160 SG CYS A 74 4.063 -0.867 5.617 1.00 0.00 S ATOM 0 H CYS A 74 4.790 -3.151 4.723 1.00 0.00 H new ATOM 0 HA CYS A 74 5.950 -3.571 7.403 1.00 0.00 H new ATOM 0 HB2 CYS A 74 4.935 -1.305 7.817 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.206 -1.328 6.611 1.00 0.00 H new ATOM 0 HG CYS A 74 4.299 -1.337 4.428 1.00 0.00 H new ATOM 165 N SER A 75 2.898 -4.026 6.473 1.00 0.00 N ATOM 166 CA SER A 75 1.538 -4.407 6.847 1.00 0.00 C ATOM 167 C SER A 75 0.780 -3.198 7.393 1.00 0.00 C ATOM 168 O SER A 75 -0.196 -3.339 8.134 1.00 0.00 O ATOM 169 CB SER A 75 1.543 -5.549 7.873 1.00 0.00 C ATOM 170 OG SER A 75 1.859 -6.789 7.263 1.00 0.00 O ATOM 0 H SER A 75 3.078 -4.065 5.470 1.00 0.00 H new ATOM 0 HA SER A 75 1.029 -4.765 5.952 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.268 -5.332 8.658 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.566 -5.615 8.351 1.00 0.00 H new ATOM 0 HG SER A 75 1.856 -7.497 7.941 1.00 0.00 H new ATOM 176 N ASN A 76 1.231 -2.007 7.023 1.00 0.00 N ATOM 177 CA ASN A 76 0.567 -0.779 7.436 1.00 0.00 C ATOM 178 C ASN A 76 -0.305 -0.247 6.300 1.00 0.00 C ATOM 179 O ASN A 76 0.044 -0.375 5.122 1.00 0.00 O ATOM 180 CB ASN A 76 1.603 0.264 7.897 1.00 0.00 C ATOM 181 CG ASN A 76 1.611 1.541 7.071 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.880 2.489 7.360 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.455 1.579 6.056 1.00 0.00 N ATOM 0 H ASN A 76 2.054 -1.866 6.437 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.083 -0.991 8.285 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.407 0.519 8.938 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.595 -0.185 7.861 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.519 2.416 5.477 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.043 0.771 5.851 1.00 0.00 H new ATOM 190 N VAL A 77 -1.454 0.316 6.649 1.00 0.00 N ATOM 191 CA VAL A 77 -2.358 0.870 5.655 1.00 0.00 C ATOM 192 C VAL A 77 -1.877 2.241 5.211 1.00 0.00 C ATOM 193 O VAL A 77 -1.792 3.171 6.012 1.00 0.00 O ATOM 194 CB VAL A 77 -3.801 0.977 6.191 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.757 1.395 5.086 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.245 -0.339 6.806 1.00 0.00 C ATOM 0 H VAL A 77 -1.780 0.400 7.612 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.362 0.190 4.803 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.817 1.743 6.967 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.768 1.464 5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.456 2.366 4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.734 0.655 4.286 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.265 -0.241 7.178 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.207 -1.124 6.051 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.581 -0.597 7.631 1.00 0.00 H new ATOM 206 N ASN A 78 -1.565 2.352 3.928 1.00 0.00 N ATOM 207 CA ASN A 78 -1.049 3.590 3.366 1.00 0.00 C ATOM 208 C ASN A 78 -2.192 4.579 3.119 1.00 0.00 C ATOM 209 O ASN A 78 -2.828 5.050 4.062 1.00 0.00 O ATOM 210 CB ASN A 78 -0.297 3.293 2.064 1.00 0.00 C ATOM 211 CG ASN A 78 1.209 3.282 2.246 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.870 4.295 2.041 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.756 2.137 2.626 1.00 0.00 N ATOM 0 H ASN A 78 -1.661 1.593 3.253 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.356 4.043 4.075 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.619 2.327 1.676 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.563 4.041 1.317 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.765 2.073 2.759 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.168 1.319 2.785 1.00 0.00 H new ATOM 220 N TRP A 79 -2.466 4.885 1.857 1.00 0.00 N ATOM 221 CA TRP A 79 -3.575 5.748 1.512 1.00 0.00 C ATOM 222 C TRP A 79 -4.725 4.879 1.052 1.00 0.00 C ATOM 223 O TRP A 79 -4.646 3.654 1.132 1.00 0.00 O ATOM 224 CB TRP A 79 -3.165 6.702 0.391 1.00 0.00 C ATOM 225 CG TRP A 79 -3.570 8.124 0.613 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.339 8.612 1.629 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.227 9.247 -0.207 1.00 0.00 C ATOM 228 NE1 TRP A 79 -4.497 9.968 1.490 1.00 0.00 N ATOM 229 CE2 TRP A 79 -3.823 10.382 0.373 1.00 0.00 C ATOM 230 CE3 TRP A 79 -2.473 9.402 -1.372 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -3.691 11.654 -0.176 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -2.342 10.666 -1.916 1.00 0.00 C ATOM 233 CH2 TRP A 79 -2.947 11.777 -1.318 1.00 0.00 C ATOM 0 H TRP A 79 -1.931 4.545 1.058 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.873 6.340 2.378 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.082 6.659 0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.603 6.354 -0.545 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.761 8.018 2.426 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -5.030 10.570 2.117 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.001 8.550 -1.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -4.159 12.513 0.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -1.763 10.798 -2.818 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -2.824 12.752 -1.767 1.00 0.00 H new ATOM 244 N ALA A 80 -5.773 5.499 0.549 1.00 0.00 N ATOM 245 CA ALA A 80 -6.838 4.752 -0.084 1.00 0.00 C ATOM 246 C ALA A 80 -6.314 4.110 -1.361 1.00 0.00 C ATOM 247 O ALA A 80 -6.844 3.108 -1.828 1.00 0.00 O ATOM 248 CB ALA A 80 -8.015 5.661 -0.389 1.00 0.00 C ATOM 0 H ALA A 80 -5.909 6.510 0.566 1.00 0.00 H new ATOM 0 HA ALA A 80 -7.182 3.971 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.807 5.083 -0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.389 6.095 0.538 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.695 6.458 -1.060 1.00 0.00 H new ATOM 254 N ARG A 81 -5.259 4.707 -1.918 1.00 0.00 N ATOM 255 CA ARG A 81 -4.682 4.231 -3.165 1.00 0.00 C ATOM 256 C ARG A 81 -3.324 4.877 -3.438 1.00 0.00 C ATOM 257 O ARG A 81 -3.132 5.526 -4.467 1.00 0.00 O ATOM 258 CB ARG A 81 -5.621 4.551 -4.315 1.00 0.00 C ATOM 259 CG ARG A 81 -6.236 5.929 -4.187 1.00 0.00 C ATOM 260 CD ARG A 81 -7.677 5.940 -4.670 1.00 0.00 C ATOM 261 NE ARG A 81 -7.759 5.785 -6.123 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.119 4.658 -6.735 1.00 0.00 C ATOM 263 NH1 ARG A 81 -8.512 3.607 -6.028 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.095 4.587 -8.059 1.00 0.00 N ATOM 0 H ARG A 81 -4.790 5.521 -1.521 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.540 3.154 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.075 4.485 -5.256 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.414 3.804 -4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -6.197 6.251 -3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.652 6.645 -4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.230 5.135 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -8.153 6.875 -4.376 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.526 6.591 -6.704 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.540 3.659 -5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -8.786 2.747 -6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -7.801 5.395 -8.608 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -8.370 3.724 -8.529 1.00 0.00 H new ATOM 278 N ARG A 82 -2.389 4.723 -2.512 1.00 0.00 N ATOM 279 CA ARG A 82 -1.028 5.191 -2.748 1.00 0.00 C ATOM 280 C ARG A 82 -0.387 4.351 -3.852 1.00 0.00 C ATOM 281 O ARG A 82 -0.661 3.156 -3.955 1.00 0.00 O ATOM 282 CB ARG A 82 -0.187 5.111 -1.469 1.00 0.00 C ATOM 283 CG ARG A 82 -0.060 6.439 -0.736 1.00 0.00 C ATOM 284 CD ARG A 82 1.274 6.567 -0.013 1.00 0.00 C ATOM 285 NE ARG A 82 2.399 6.677 -0.939 1.00 0.00 N ATOM 286 CZ ARG A 82 3.083 7.802 -1.149 1.00 0.00 C ATOM 287 NH1 ARG A 82 2.765 8.910 -0.485 1.00 0.00 N ATOM 288 NH2 ARG A 82 4.084 7.818 -2.019 1.00 0.00 N ATOM 0 H ARG A 82 -2.542 4.285 -1.604 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.068 6.235 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.632 4.377 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.810 4.749 -1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.166 7.258 -1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.873 6.535 -0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.251 7.444 0.633 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.420 5.700 0.631 1.00 0.00 H new ATOM 0 HE ARG A 82 2.678 5.843 -1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 82 1.997 8.900 0.186 1.00 0.00 H new ATOM 0 HH12 ARG A 82 3.289 9.770 -0.647 1.00 0.00 H new ATOM 0 HH21 ARG A 82 4.331 6.969 -2.528 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.607 8.679 -2.179 1.00 0.00 H new ATOM 302 N SER A 83 0.435 4.973 -4.683 1.00 0.00 N ATOM 303 CA SER A 83 1.116 4.259 -5.758 1.00 0.00 C ATOM 304 C SER A 83 2.107 3.254 -5.178 1.00 0.00 C ATOM 305 O SER A 83 2.228 2.120 -5.648 1.00 0.00 O ATOM 306 CB SER A 83 1.836 5.264 -6.651 1.00 0.00 C ATOM 307 OG SER A 83 2.076 6.478 -5.947 1.00 0.00 O ATOM 0 H SER A 83 0.648 5.969 -4.636 1.00 0.00 H new ATOM 0 HA SER A 83 0.384 3.712 -6.352 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.781 4.843 -6.993 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.236 5.465 -7.539 1.00 0.00 H new ATOM 0 HG SER A 83 2.692 6.309 -5.204 1.00 0.00 H new ATOM 313 N GLU A 84 2.804 3.695 -4.148 1.00 0.00 N ATOM 314 CA GLU A 84 3.767 2.874 -3.445 1.00 0.00 C ATOM 315 C GLU A 84 3.657 3.156 -1.953 1.00 0.00 C ATOM 316 O GLU A 84 3.005 4.125 -1.559 1.00 0.00 O ATOM 317 CB GLU A 84 5.182 3.182 -3.949 1.00 0.00 C ATOM 318 CG GLU A 84 5.688 4.569 -3.560 1.00 0.00 C ATOM 319 CD GLU A 84 5.212 5.666 -4.496 1.00 0.00 C ATOM 320 OE1 GLU A 84 4.106 6.209 -4.271 1.00 0.00 O ATOM 321 OE2 GLU A 84 5.941 5.998 -5.455 1.00 0.00 O ATOM 0 H GLU A 84 2.716 4.640 -3.774 1.00 0.00 H new ATOM 0 HA GLU A 84 3.562 1.819 -3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.868 2.432 -3.556 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.198 3.091 -5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.358 4.797 -2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.778 4.560 -3.546 1.00 0.00 H new ATOM 328 N CYS A 85 4.263 2.309 -1.133 1.00 0.00 N ATOM 329 CA CYS A 85 4.293 2.539 0.301 1.00 0.00 C ATOM 330 C CYS A 85 5.104 3.791 0.616 1.00 0.00 C ATOM 331 O CYS A 85 6.108 4.070 -0.035 1.00 0.00 O ATOM 332 CB CYS A 85 4.895 1.332 1.029 1.00 0.00 C ATOM 333 SG CYS A 85 4.866 1.459 2.849 1.00 0.00 S ATOM 0 H CYS A 85 4.739 1.459 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 85 3.269 2.680 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.352 0.435 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.927 1.203 0.702 1.00 0.00 H new ATOM 0 HG CYS A 85 5.607 0.522 3.361 1.00 0.00 H new ATOM 338 N ASN A 86 4.662 4.542 1.610 1.00 0.00 N ATOM 339 CA ASN A 86 5.387 5.727 2.051 1.00 0.00 C ATOM 340 C ASN A 86 6.503 5.335 3.012 1.00 0.00 C ATOM 341 O ASN A 86 7.368 6.145 3.344 1.00 0.00 O ATOM 342 CB ASN A 86 4.439 6.728 2.726 1.00 0.00 C ATOM 343 CG ASN A 86 4.035 6.316 4.134 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.677 6.899 5.135 1.00 0.00 O flip ATOM 345 ND2 ASN A 86 3.148 5.483 4.321 1.00 0.00 N flip ATOM 0 H ASN A 86 3.804 4.354 2.129 1.00 0.00 H new ATOM 0 HA ASN A 86 5.824 6.205 1.174 1.00 0.00 H new ATOM 0 HB2 ASN A 86 4.920 7.705 2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.543 6.838 2.115 1.00 0.00 H new ATOM 0 HD21 ASN A 86 2.675 5.054 3.525 1.00 0.00 H new ATOM 0 HD22 ASN A 86 2.886 5.221 5.271 1.00 0.00 H new ATOM 352 N MET A 87 6.480 4.085 3.453 1.00 0.00 N ATOM 353 CA MET A 87 7.469 3.594 4.401 1.00 0.00 C ATOM 354 C MET A 87 8.488 2.700 3.706 1.00 0.00 C ATOM 355 O MET A 87 9.692 2.960 3.751 1.00 0.00 O ATOM 356 CB MET A 87 6.789 2.826 5.538 1.00 0.00 C ATOM 357 CG MET A 87 7.324 3.185 6.915 1.00 0.00 C ATOM 358 SD MET A 87 8.784 2.228 7.365 1.00 0.00 S ATOM 359 CE MET A 87 8.024 0.724 7.972 1.00 0.00 C ATOM 0 H MET A 87 5.787 3.393 3.169 1.00 0.00 H new ATOM 0 HA MET A 87 7.990 4.455 4.820 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.717 3.024 5.510 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.920 1.757 5.373 1.00 0.00 H new ATOM 0 HG2 MET A 87 7.569 4.247 6.940 1.00 0.00 H new ATOM 0 HG3 MET A 87 6.543 3.020 7.658 1.00 0.00 H new ATOM 0 HE1 MET A 87 8.264 0.595 9.027 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.943 0.788 7.851 1.00 0.00 H new ATOM 0 HE3 MET A 87 8.402 -0.128 7.407 1.00 0.00 H new ATOM 369 N CYS A 88 8.004 1.658 3.048 1.00 0.00 N ATOM 370 CA CYS A 88 8.880 0.693 2.401 1.00 0.00 C ATOM 371 C CYS A 88 9.077 1.021 0.924 1.00 0.00 C ATOM 372 O CYS A 88 10.025 0.543 0.297 1.00 0.00 O ATOM 373 CB CYS A 88 8.305 -0.712 2.562 1.00 0.00 C ATOM 374 SG CYS A 88 7.410 -0.955 4.129 1.00 0.00 S ATOM 0 H CYS A 88 7.009 1.459 2.948 1.00 0.00 H new ATOM 0 HA CYS A 88 9.857 0.741 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.630 -0.917 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.116 -1.437 2.500 1.00 0.00 H new ATOM 0 HG CYS A 88 6.248 -1.485 3.887 1.00 0.00 H new ATOM 379 N ASN A 89 8.178 1.843 0.389 1.00 0.00 N ATOM 380 CA ASN A 89 8.205 2.241 -1.020 1.00 0.00 C ATOM 381 C ASN A 89 7.881 1.058 -1.930 1.00 0.00 C ATOM 382 O ASN A 89 8.273 1.027 -3.100 1.00 0.00 O ATOM 383 CB ASN A 89 9.557 2.859 -1.406 1.00 0.00 C ATOM 384 CG ASN A 89 9.429 3.948 -2.461 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.723 5.116 -2.208 1.00 0.00 O ATOM 386 ND2 ASN A 89 9.000 3.572 -3.655 1.00 0.00 N ATOM 0 H ASN A 89 7.409 2.253 0.919 1.00 0.00 H new ATOM 0 HA ASN A 89 7.437 3.002 -1.156 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.028 3.276 -0.516 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.216 2.075 -1.778 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.904 4.260 -4.402 1.00 0.00 H new ATOM 0 HD22 ASN A 89 8.766 2.595 -3.828 1.00 0.00 H new ATOM 393 N THR A 90 7.162 0.084 -1.387 1.00 0.00 N ATOM 394 CA THR A 90 6.710 -1.056 -2.163 1.00 0.00 C ATOM 395 C THR A 90 5.619 -0.635 -3.142 1.00 0.00 C ATOM 396 O THR A 90 4.605 -0.073 -2.732 1.00 0.00 O ATOM 397 CB THR A 90 6.155 -2.167 -1.250 1.00 0.00 C ATOM 398 OG1 THR A 90 6.469 -1.883 0.122 1.00 0.00 O ATOM 399 CG2 THR A 90 6.729 -3.520 -1.639 1.00 0.00 C ATOM 0 H THR A 90 6.880 0.064 -0.407 1.00 0.00 H new ATOM 0 HA THR A 90 7.571 -1.440 -2.710 1.00 0.00 H new ATOM 0 HB THR A 90 5.072 -2.199 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.680 -2.048 0.679 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.324 -4.290 -0.982 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.461 -3.746 -2.671 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.815 -3.496 -1.543 1.00 0.00 H new ATOM 407 N PRO A 91 5.825 -0.867 -4.449 1.00 0.00 N ATOM 408 CA PRO A 91 4.797 -0.613 -5.459 1.00 0.00 C ATOM 409 C PRO A 91 3.540 -1.416 -5.158 1.00 0.00 C ATOM 410 O PRO A 91 3.638 -2.597 -4.810 1.00 0.00 O ATOM 411 CB PRO A 91 5.440 -1.086 -6.767 1.00 0.00 C ATOM 412 CG PRO A 91 6.907 -1.081 -6.501 1.00 0.00 C ATOM 413 CD PRO A 91 7.066 -1.393 -5.042 1.00 0.00 C ATOM 0 HA PRO A 91 4.491 0.432 -5.495 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.092 -2.082 -7.040 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.187 -0.422 -7.594 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.417 -1.822 -7.116 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.344 -0.112 -6.742 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.173 -2.464 -4.868 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.949 -0.912 -4.621 1.00 0.00 H new ATOM 421 N LYS A 92 2.382 -0.754 -5.295 1.00 0.00 N ATOM 422 CA LYS A 92 1.065 -1.305 -4.936 1.00 0.00 C ATOM 423 C LYS A 92 1.006 -2.828 -5.003 1.00 0.00 C ATOM 424 O LYS A 92 0.776 -3.496 -3.993 1.00 0.00 O ATOM 425 CB LYS A 92 -0.014 -0.716 -5.842 1.00 0.00 C ATOM 426 CG LYS A 92 -1.333 -0.493 -5.129 1.00 0.00 C ATOM 427 CD LYS A 92 -2.507 -1.003 -5.943 1.00 0.00 C ATOM 428 CE LYS A 92 -3.678 -1.354 -5.042 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.956 -1.424 -5.794 1.00 0.00 N ATOM 0 H LYS A 92 2.332 0.195 -5.665 1.00 0.00 H new ATOM 0 HA LYS A 92 0.889 -1.024 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.338 0.233 -6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.174 -1.384 -6.688 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.314 -0.998 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.463 0.571 -4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.812 -0.244 -6.664 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.205 -1.882 -6.513 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.489 -2.312 -4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.763 -0.609 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.729 -1.666 -5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -5.150 -0.502 -6.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.885 -2.153 -6.533 1.00 0.00 H new ATOM 443 N TYR A 93 1.202 -3.374 -6.192 1.00 0.00 N ATOM 444 CA TYR A 93 1.199 -4.814 -6.363 1.00 0.00 C ATOM 445 C TYR A 93 2.389 -5.259 -7.198 1.00 0.00 C ATOM 446 O TYR A 93 2.237 -5.761 -8.312 1.00 0.00 O ATOM 447 CB TYR A 93 -0.117 -5.278 -6.990 1.00 0.00 C ATOM 448 CG TYR A 93 -1.242 -5.374 -5.988 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.075 -6.065 -4.794 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.465 -4.762 -6.226 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.096 -6.143 -3.868 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.492 -4.837 -5.303 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.301 -5.528 -4.126 1.00 0.00 C ATOM 454 OH TYR A 93 -4.319 -5.606 -3.203 1.00 0.00 O ATOM 0 H TYR A 93 1.364 -2.843 -7.048 1.00 0.00 H new ATOM 0 HA TYR A 93 1.287 -5.278 -5.381 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.401 -4.585 -7.782 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.032 -6.252 -7.456 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.132 -6.549 -4.587 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.617 -4.219 -7.147 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.950 -6.684 -2.945 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.438 -4.357 -5.503 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.101 -5.119 -3.537 1.00 0.00 H new