USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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 -175:sc= 2.62 USER MOD Set 1.2: A 73 THR OG1 : rot 122:sc= 0.476 USER MOD Set 1.3: A 74 CYS SG : rot -51:sc= 1.08 USER MOD Set 1.4: A 76 ASN : amide:sc= 1.02 K(o=0.34,f=-1.2) USER MOD Set 1.5: A 78 ASN : amide:sc= -1.7! C(o=0.34!,f=-7.5!) USER MOD Set 1.6: A 85 CYS SG : rot -170:sc= 2.19 USER MOD Set 1.7: A 88 CYS SG : rot 138:sc= -4.9! USER MOD Set 1.8: A 90 THR OG1 : rot 111:sc= -0.431! USER MOD Single : A 70 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.37) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.0674 USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 0.638 K(o=0.64,f=0) 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 -8.943 0.990 -0.490 1.00 0.00 N ATOM 57 CA ASP A 68 -7.749 1.214 0.325 1.00 0.00 C ATOM 58 C ASP A 68 -6.977 -0.083 0.501 1.00 0.00 C ATOM 59 O ASP A 68 -7.552 -1.122 0.839 1.00 0.00 O ATOM 60 CB ASP A 68 -8.106 1.794 1.704 1.00 0.00 C ATOM 61 CG ASP A 68 -9.599 1.871 1.957 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.276 2.718 1.329 1.00 0.00 O ATOM 63 OD2 ASP A 68 -10.112 1.080 2.772 1.00 0.00 O ATOM 0 HA ASP A 68 -7.127 1.939 -0.199 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.645 1.181 2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.678 2.793 1.792 1.00 0.00 H new ATOM 68 N TRP A 69 -5.674 -0.018 0.276 1.00 0.00 N ATOM 69 CA TRP A 69 -4.845 -1.207 0.287 1.00 0.00 C ATOM 70 C TRP A 69 -3.797 -1.151 1.396 1.00 0.00 C ATOM 71 O TRP A 69 -3.567 -0.104 2.010 1.00 0.00 O ATOM 72 CB TRP A 69 -4.176 -1.389 -1.080 1.00 0.00 C ATOM 73 CG TRP A 69 -3.231 -0.282 -1.454 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.556 0.964 -1.921 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.799 -0.329 -1.398 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.415 1.687 -2.158 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.324 0.918 -1.841 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.873 -1.304 -1.014 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.037 1.215 -1.912 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.474 -1.008 -1.085 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.920 0.243 -1.528 1.00 0.00 C ATOM 0 H TRP A 69 -5.170 0.848 0.084 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.486 -2.066 0.488 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.632 -2.333 -1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.950 -1.465 -1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.562 1.324 -2.079 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.383 2.643 -2.513 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.205 -2.272 -0.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.382 2.178 -2.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.197 -1.755 -0.793 1.00 0.00 H new ATOM 0 HH2 TRP A 69 1.980 0.444 -1.567 1.00 0.00 H new ATOM 92 N GLN A 70 -3.155 -2.283 1.628 1.00 0.00 N ATOM 93 CA GLN A 70 -2.177 -2.424 2.682 1.00 0.00 C ATOM 94 C GLN A 70 -0.898 -3.019 2.107 1.00 0.00 C ATOM 95 O GLN A 70 -0.931 -4.046 1.424 1.00 0.00 O ATOM 96 CB GLN A 70 -2.740 -3.325 3.783 1.00 0.00 C ATOM 97 CG GLN A 70 -1.894 -3.364 5.041 1.00 0.00 C ATOM 98 CD GLN A 70 -1.926 -4.718 5.712 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.861 -5.041 6.439 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.909 -5.522 5.466 1.00 0.00 N ATOM 0 H GLN A 70 -3.302 -3.133 1.084 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.950 -1.448 3.111 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.742 -2.982 4.042 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.840 -4.338 3.393 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.864 -3.109 4.792 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.250 -2.606 5.739 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.152 -5.215 4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.880 -6.451 5.886 1.00 0.00 H new ATOM 109 N CYS A 71 0.223 -2.367 2.375 1.00 0.00 N ATOM 110 CA CYS A 71 1.497 -2.788 1.831 1.00 0.00 C ATOM 111 C CYS A 71 1.984 -4.034 2.560 1.00 0.00 C ATOM 112 O CYS A 71 1.702 -4.231 3.748 1.00 0.00 O ATOM 113 CB CYS A 71 2.488 -1.624 1.916 1.00 0.00 C ATOM 114 SG CYS A 71 4.244 -2.067 2.147 1.00 0.00 S ATOM 0 H CYS A 71 0.272 -1.540 2.970 1.00 0.00 H new ATOM 0 HA CYS A 71 1.396 -3.057 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.402 -1.035 1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.187 -0.979 2.741 1.00 0.00 H new ATOM 0 HG CYS A 71 4.947 -0.985 2.308 1.00 0.00 H new ATOM 119 N LYS A 72 2.700 -4.877 1.838 1.00 0.00 N ATOM 120 CA LYS A 72 3.038 -6.203 2.321 1.00 0.00 C ATOM 121 C LYS A 72 4.286 -6.201 3.199 1.00 0.00 C ATOM 122 O LYS A 72 4.550 -7.171 3.910 1.00 0.00 O ATOM 123 CB LYS A 72 3.220 -7.155 1.136 1.00 0.00 C ATOM 124 CG LYS A 72 4.387 -6.798 0.224 1.00 0.00 C ATOM 125 CD LYS A 72 4.275 -7.492 -1.124 1.00 0.00 C ATOM 126 CE LYS A 72 5.445 -7.144 -2.028 1.00 0.00 C ATOM 127 NZ LYS A 72 5.300 -7.759 -3.371 1.00 0.00 N ATOM 0 H LYS A 72 3.061 -4.664 0.908 1.00 0.00 H new ATOM 0 HA LYS A 72 2.213 -6.547 2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.366 -8.166 1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.303 -7.165 0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.418 -5.718 0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.324 -7.081 0.703 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.236 -8.571 -0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.342 -7.202 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.518 -6.061 -2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.373 -7.485 -1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 6.116 -7.500 -3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 5.255 -8.794 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.426 -7.414 -3.818 1.00 0.00 H new ATOM 141 N THR A 73 5.043 -5.116 3.165 1.00 0.00 N ATOM 142 CA THR A 73 6.292 -5.054 3.905 1.00 0.00 C ATOM 143 C THR A 73 6.075 -4.600 5.351 1.00 0.00 C ATOM 144 O THR A 73 6.467 -5.296 6.289 1.00 0.00 O ATOM 145 CB THR A 73 7.301 -4.123 3.212 1.00 0.00 C ATOM 146 OG1 THR A 73 6.997 -4.026 1.812 1.00 0.00 O ATOM 147 CG2 THR A 73 8.720 -4.635 3.393 1.00 0.00 C ATOM 0 H THR A 73 4.817 -4.273 2.637 1.00 0.00 H new ATOM 0 HA THR A 73 6.698 -6.065 3.923 1.00 0.00 H new ATOM 0 HB THR A 73 7.226 -3.136 3.669 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.840 -3.088 1.575 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.416 -3.961 2.895 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.957 -4.681 4.456 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.806 -5.631 2.959 1.00 0.00 H new ATOM 155 N CYS A 74 5.425 -3.453 5.529 1.00 0.00 N ATOM 156 CA CYS A 74 5.217 -2.900 6.862 1.00 0.00 C ATOM 157 C CYS A 74 3.956 -3.471 7.485 1.00 0.00 C ATOM 158 O CYS A 74 3.781 -3.432 8.705 1.00 0.00 O ATOM 159 CB CYS A 74 5.102 -1.376 6.796 1.00 0.00 C ATOM 160 SG CYS A 74 3.921 -0.771 5.547 1.00 0.00 S ATOM 0 H CYS A 74 5.036 -2.892 4.771 1.00 0.00 H new ATOM 0 HA CYS A 74 6.075 -3.171 7.477 1.00 0.00 H new ATOM 0 HB2 CYS A 74 4.802 -1.003 7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.086 -0.957 6.583 1.00 0.00 H new ATOM 0 HG CYS A 74 4.178 -1.329 4.401 1.00 0.00 H new ATOM 165 N SER A 75 3.082 -3.993 6.627 1.00 0.00 N ATOM 166 CA SER A 75 1.756 -4.447 7.032 1.00 0.00 C ATOM 167 C SER A 75 0.920 -3.258 7.501 1.00 0.00 C ATOM 168 O SER A 75 -0.035 -3.405 8.264 1.00 0.00 O ATOM 169 CB SER A 75 1.847 -5.525 8.120 1.00 0.00 C ATOM 170 OG SER A 75 2.976 -6.365 7.909 1.00 0.00 O ATOM 0 H SER A 75 3.274 -4.113 5.632 1.00 0.00 H new ATOM 0 HA SER A 75 1.265 -4.899 6.170 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.918 -5.053 9.100 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.937 -6.125 8.120 1.00 0.00 H new ATOM 0 HG SER A 75 3.015 -7.044 8.615 1.00 0.00 H new ATOM 176 N ASN A 76 1.301 -2.074 7.044 1.00 0.00 N ATOM 177 CA ASN A 76 0.545 -0.868 7.323 1.00 0.00 C ATOM 178 C ASN A 76 -0.300 -0.511 6.112 1.00 0.00 C ATOM 179 O ASN A 76 0.149 -0.632 4.968 1.00 0.00 O ATOM 180 CB ASN A 76 1.494 0.279 7.715 1.00 0.00 C ATOM 181 CG ASN A 76 1.367 1.524 6.848 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.596 2.434 7.156 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.141 1.578 5.775 1.00 0.00 N ATOM 0 H ASN A 76 2.135 -1.925 6.475 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.123 -1.039 8.167 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.304 0.553 8.753 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.521 -0.082 7.663 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.113 2.396 5.167 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.765 0.801 5.557 1.00 0.00 H new ATOM 190 N VAL A 77 -1.533 -0.116 6.356 1.00 0.00 N ATOM 191 CA VAL A 77 -2.411 0.295 5.282 1.00 0.00 C ATOM 192 C VAL A 77 -2.065 1.720 4.875 1.00 0.00 C ATOM 193 O VAL A 77 -1.957 2.614 5.718 1.00 0.00 O ATOM 194 CB VAL A 77 -3.908 0.161 5.678 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.077 0.143 7.186 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.770 1.256 5.055 1.00 0.00 C ATOM 0 H VAL A 77 -1.948 -0.071 7.287 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.260 -0.367 4.429 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.254 -0.793 5.279 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.135 0.048 7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.530 -0.702 7.603 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.688 1.070 7.607 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.807 1.120 5.360 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.418 2.231 5.390 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.701 1.199 3.969 1.00 0.00 H new ATOM 206 N ASN A 78 -1.861 1.908 3.584 1.00 0.00 N ATOM 207 CA ASN A 78 -1.392 3.176 3.051 1.00 0.00 C ATOM 208 C ASN A 78 -2.557 4.134 2.834 1.00 0.00 C ATOM 209 O ASN A 78 -3.532 4.122 3.584 1.00 0.00 O ATOM 210 CB ASN A 78 -0.658 2.929 1.725 1.00 0.00 C ATOM 211 CG ASN A 78 0.838 3.135 1.833 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.326 4.256 1.714 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.575 2.056 2.049 1.00 0.00 N ATOM 0 H ASN A 78 -2.015 1.189 2.877 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.708 3.630 3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.856 1.911 1.390 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -1.058 3.599 0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.589 2.137 2.123 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.129 1.144 2.142 1.00 0.00 H new ATOM 220 N TRP A 79 -2.448 4.969 1.812 1.00 0.00 N ATOM 221 CA TRP A 79 -3.557 5.789 1.387 1.00 0.00 C ATOM 222 C TRP A 79 -4.584 4.870 0.746 1.00 0.00 C ATOM 223 O TRP A 79 -4.243 3.747 0.364 1.00 0.00 O ATOM 224 CB TRP A 79 -3.061 6.826 0.376 1.00 0.00 C ATOM 225 CG TRP A 79 -3.800 8.126 0.387 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.305 8.785 1.471 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.105 8.935 -0.754 1.00 0.00 C ATOM 228 NE1 TRP A 79 -4.919 9.949 1.068 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.803 10.064 -0.292 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.856 8.812 -2.122 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.256 11.062 -1.150 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.302 9.804 -2.974 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.996 10.917 -2.485 1.00 0.00 C ATOM 0 H TRP A 79 -1.597 5.092 1.264 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.003 6.319 2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.007 7.024 0.569 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.127 6.397 -0.624 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.233 8.444 2.493 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -5.385 10.617 1.682 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.323 7.955 -2.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -5.794 11.920 -0.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.112 9.719 -4.034 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.333 11.676 -3.175 1.00 0.00 H new ATOM 244 N ALA A 80 -5.814 5.331 0.598 1.00 0.00 N ATOM 245 CA ALA A 80 -6.853 4.515 -0.017 1.00 0.00 C ATOM 246 C ALA A 80 -6.519 4.219 -1.473 1.00 0.00 C ATOM 247 O ALA A 80 -7.197 3.436 -2.127 1.00 0.00 O ATOM 248 CB ALA A 80 -8.206 5.199 0.077 1.00 0.00 C ATOM 0 H ALA A 80 -6.119 6.259 0.892 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.901 3.573 0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.965 4.570 -0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.461 5.359 1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.165 6.159 -0.437 1.00 0.00 H new ATOM 254 N ARG A 81 -5.462 4.853 -1.974 1.00 0.00 N ATOM 255 CA ARG A 81 -5.091 4.724 -3.369 1.00 0.00 C ATOM 256 C ARG A 81 -3.655 5.192 -3.614 1.00 0.00 C ATOM 257 O ARG A 81 -3.370 5.818 -4.632 1.00 0.00 O ATOM 258 CB ARG A 81 -6.046 5.563 -4.211 1.00 0.00 C ATOM 259 CG ARG A 81 -6.439 6.854 -3.514 1.00 0.00 C ATOM 260 CD ARG A 81 -6.855 7.930 -4.497 1.00 0.00 C ATOM 261 NE ARG A 81 -8.205 8.406 -4.219 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.267 8.107 -4.962 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.131 7.393 -6.067 1.00 0.00 N ATOM 264 NH2 ARG A 81 -10.468 8.535 -4.607 1.00 0.00 N ATOM 0 H ARG A 81 -4.850 5.461 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.154 3.672 -3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.577 5.796 -5.167 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.942 4.982 -4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -7.260 6.657 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.600 7.213 -2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -6.155 8.764 -4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -6.807 7.537 -5.512 1.00 0.00 H new ATOM 0 HE ARG A 81 -8.343 9.005 -3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.208 7.068 -6.354 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -9.949 7.167 -6.632 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -10.581 9.095 -3.762 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -11.281 8.305 -5.178 1.00 0.00 H new ATOM 278 N ARG A 82 -2.754 4.923 -2.676 1.00 0.00 N ATOM 279 CA ARG A 82 -1.349 5.268 -2.882 1.00 0.00 C ATOM 280 C ARG A 82 -0.753 4.355 -3.950 1.00 0.00 C ATOM 281 O ARG A 82 -1.173 3.209 -4.091 1.00 0.00 O ATOM 282 CB ARG A 82 -0.550 5.149 -1.576 1.00 0.00 C ATOM 283 CG ARG A 82 -0.107 6.493 -1.010 1.00 0.00 C ATOM 284 CD ARG A 82 1.324 6.450 -0.494 1.00 0.00 C ATOM 285 NE ARG A 82 1.727 7.714 0.124 1.00 0.00 N ATOM 286 CZ ARG A 82 2.088 7.845 1.401 1.00 0.00 C ATOM 287 NH1 ARG A 82 2.085 6.796 2.216 1.00 0.00 N ATOM 288 NH2 ARG A 82 2.453 9.034 1.863 1.00 0.00 N ATOM 0 H ARG A 82 -2.963 4.477 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.291 6.305 -3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.158 4.633 -0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.330 4.530 -1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.191 7.257 -1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.776 6.784 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.422 5.644 0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.999 6.219 -1.318 1.00 0.00 H new ATOM 0 HE ARG A 82 1.732 8.550 -0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 82 1.805 5.880 1.867 1.00 0.00 H new ATOM 0 HH12 ARG A 82 2.363 6.907 3.191 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.457 9.843 1.242 1.00 0.00 H new ATOM 0 HH22 ARG A 82 2.730 9.139 2.839 1.00 0.00 H new ATOM 302 N SER A 83 0.198 4.861 -4.713 1.00 0.00 N ATOM 303 CA SER A 83 0.822 4.072 -5.764 1.00 0.00 C ATOM 304 C SER A 83 1.887 3.152 -5.178 1.00 0.00 C ATOM 305 O SER A 83 2.142 2.059 -5.688 1.00 0.00 O ATOM 306 CB SER A 83 1.432 5.001 -6.812 1.00 0.00 C ATOM 307 OG SER A 83 0.884 6.307 -6.707 1.00 0.00 O ATOM 0 H SER A 83 0.556 5.812 -4.627 1.00 0.00 H new ATOM 0 HA SER A 83 0.063 3.452 -6.241 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.513 5.044 -6.682 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.247 4.603 -7.810 1.00 0.00 H new ATOM 0 HG SER A 83 1.289 6.887 -7.385 1.00 0.00 H new ATOM 313 N GLU A 84 2.495 3.604 -4.091 1.00 0.00 N ATOM 314 CA GLU A 84 3.537 2.848 -3.415 1.00 0.00 C ATOM 315 C GLU A 84 3.585 3.240 -1.944 1.00 0.00 C ATOM 316 O GLU A 84 3.008 4.252 -1.553 1.00 0.00 O ATOM 317 CB GLU A 84 4.900 3.104 -4.072 1.00 0.00 C ATOM 318 CG GLU A 84 5.136 4.557 -4.459 1.00 0.00 C ATOM 319 CD GLU A 84 5.010 4.798 -5.951 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.403 3.915 -6.740 1.00 0.00 O ATOM 321 OE2 GLU A 84 4.524 5.882 -6.345 1.00 0.00 O ATOM 0 H GLU A 84 2.281 4.501 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 84 3.308 1.785 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.687 2.788 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.985 2.483 -4.963 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.421 5.189 -3.932 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.130 4.859 -4.130 1.00 0.00 H new ATOM 328 N CYS A 85 4.251 2.430 -1.133 1.00 0.00 N ATOM 329 CA CYS A 85 4.429 2.734 0.279 1.00 0.00 C ATOM 330 C CYS A 85 5.377 3.919 0.454 1.00 0.00 C ATOM 331 O CYS A 85 6.229 4.178 -0.398 1.00 0.00 O ATOM 332 CB CYS A 85 4.983 1.506 1.017 1.00 0.00 C ATOM 333 SG CYS A 85 4.864 1.583 2.837 1.00 0.00 S ATOM 0 H CYS A 85 4.679 1.553 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 85 3.460 2.997 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.450 0.621 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 85 6.030 1.376 0.741 1.00 0.00 H new ATOM 0 HG CYS A 85 5.549 0.609 3.358 1.00 0.00 H new ATOM 338 N ASN A 86 5.223 4.639 1.552 1.00 0.00 N ATOM 339 CA ASN A 86 6.149 5.711 1.893 1.00 0.00 C ATOM 340 C ASN A 86 7.231 5.177 2.826 1.00 0.00 C ATOM 341 O ASN A 86 8.325 5.734 2.918 1.00 0.00 O ATOM 342 CB ASN A 86 5.407 6.896 2.537 1.00 0.00 C ATOM 343 CG ASN A 86 5.550 6.947 4.052 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.822 6.268 4.779 1.00 0.00 O ATOM 345 ND2 ASN A 86 6.486 7.749 4.537 1.00 0.00 N ATOM 0 H ASN A 86 4.467 4.503 2.223 1.00 0.00 H new ATOM 0 HA ASN A 86 6.618 6.074 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 86 5.785 7.826 2.112 1.00 0.00 H new ATOM 0 HB3 ASN A 86 4.349 6.835 2.281 1.00 0.00 H new ATOM 0 HD21 ASN A 86 6.624 7.820 5.545 1.00 0.00 H new ATOM 0 HD22 ASN A 86 7.069 8.295 3.902 1.00 0.00 H new ATOM 352 N MET A 87 6.923 4.072 3.494 1.00 0.00 N ATOM 353 CA MET A 87 7.840 3.485 4.456 1.00 0.00 C ATOM 354 C MET A 87 8.760 2.492 3.766 1.00 0.00 C ATOM 355 O MET A 87 9.982 2.618 3.820 1.00 0.00 O ATOM 356 CB MET A 87 7.061 2.793 5.579 1.00 0.00 C ATOM 357 CG MET A 87 6.949 3.628 6.843 1.00 0.00 C ATOM 358 SD MET A 87 5.589 3.101 7.905 1.00 0.00 S ATOM 359 CE MET A 87 6.467 2.099 9.102 1.00 0.00 C ATOM 0 H MET A 87 6.044 3.566 3.385 1.00 0.00 H new ATOM 0 HA MET A 87 8.446 4.280 4.891 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.060 2.553 5.221 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.548 1.848 5.819 1.00 0.00 H new ATOM 0 HG2 MET A 87 7.884 3.566 7.399 1.00 0.00 H new ATOM 0 HG3 MET A 87 6.809 4.674 6.572 1.00 0.00 H new ATOM 0 HE1 MET A 87 5.761 1.700 9.830 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.966 1.276 8.591 1.00 0.00 H new ATOM 0 HE3 MET A 87 7.209 2.711 9.615 1.00 0.00 H new ATOM 369 N CYS A 88 8.161 1.524 3.093 1.00 0.00 N ATOM 370 CA CYS A 88 8.917 0.492 2.405 1.00 0.00 C ATOM 371 C CYS A 88 9.116 0.853 0.938 1.00 0.00 C ATOM 372 O CYS A 88 9.958 0.271 0.255 1.00 0.00 O ATOM 373 CB CYS A 88 8.182 -0.836 2.524 1.00 0.00 C ATOM 374 SG CYS A 88 7.245 -1.012 4.070 1.00 0.00 S ATOM 0 H CYS A 88 7.149 1.432 3.009 1.00 0.00 H new ATOM 0 HA CYS A 88 9.900 0.407 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.499 -0.941 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.904 -1.649 2.452 1.00 0.00 H new ATOM 0 HG CYS A 88 6.084 -1.539 3.816 1.00 0.00 H new ATOM 379 N ASN A 89 8.325 1.816 0.473 1.00 0.00 N ATOM 380 CA ASN A 89 8.358 2.269 -0.918 1.00 0.00 C ATOM 381 C ASN A 89 7.949 1.146 -1.863 1.00 0.00 C ATOM 382 O ASN A 89 8.320 1.141 -3.038 1.00 0.00 O ATOM 383 CB ASN A 89 9.740 2.810 -1.299 1.00 0.00 C ATOM 384 CG ASN A 89 9.659 3.987 -2.257 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.895 5.134 -1.873 1.00 0.00 O ATOM 386 ND2 ASN A 89 9.325 3.711 -3.508 1.00 0.00 N ATOM 0 H ASN A 89 7.641 2.306 1.050 1.00 0.00 H new ATOM 0 HA ASN A 89 7.640 3.084 -1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.269 3.116 -0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.326 2.013 -1.757 1.00 0.00 H new ATOM 0 HD21 ASN A 89 9.255 4.462 -4.195 1.00 0.00 H new ATOM 0 HD22 ASN A 89 9.138 2.747 -3.785 1.00 0.00 H new ATOM 393 N THR A 90 7.186 0.197 -1.336 1.00 0.00 N ATOM 394 CA THR A 90 6.676 -0.911 -2.124 1.00 0.00 C ATOM 395 C THR A 90 5.550 -0.449 -3.038 1.00 0.00 C ATOM 396 O THR A 90 4.509 -0.004 -2.556 1.00 0.00 O ATOM 397 CB THR A 90 6.126 -2.026 -1.214 1.00 0.00 C ATOM 398 OG1 THR A 90 6.398 -1.719 0.159 1.00 0.00 O ATOM 399 CG2 THR A 90 6.728 -3.377 -1.571 1.00 0.00 C ATOM 0 H THR A 90 6.906 0.176 -0.355 1.00 0.00 H new ATOM 0 HA THR A 90 7.507 -1.293 -2.718 1.00 0.00 H new ATOM 0 HB THR A 90 5.048 -2.083 -1.366 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.559 -1.506 0.619 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.320 -4.143 -0.911 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.485 -3.622 -2.605 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.811 -3.336 -1.453 1.00 0.00 H new ATOM 407 N PRO A 91 5.746 -0.515 -4.362 1.00 0.00 N ATOM 408 CA PRO A 91 4.677 -0.243 -5.321 1.00 0.00 C ATOM 409 C PRO A 91 3.511 -1.198 -5.099 1.00 0.00 C ATOM 410 O PRO A 91 3.736 -2.372 -4.790 1.00 0.00 O ATOM 411 CB PRO A 91 5.336 -0.484 -6.683 1.00 0.00 C ATOM 412 CG PRO A 91 6.800 -0.350 -6.428 1.00 0.00 C ATOM 413 CD PRO A 91 7.014 -0.852 -5.028 1.00 0.00 C ATOM 0 HA PRO A 91 4.266 0.763 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.091 -1.473 -7.071 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.995 0.242 -7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.378 -0.932 -7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.122 0.687 -6.526 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.208 -1.924 -5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.864 -0.365 -4.549 1.00 0.00 H new ATOM 421 N LYS A 92 2.290 -0.671 -5.261 1.00 0.00 N ATOM 422 CA LYS A 92 1.029 -1.372 -4.958 1.00 0.00 C ATOM 423 C LYS A 92 1.155 -2.893 -4.991 1.00 0.00 C ATOM 424 O LYS A 92 0.968 -3.561 -3.971 1.00 0.00 O ATOM 425 CB LYS A 92 -0.059 -0.928 -5.936 1.00 0.00 C ATOM 426 CG LYS A 92 -1.344 -0.477 -5.259 1.00 0.00 C ATOM 427 CD LYS A 92 -2.560 -0.734 -6.135 1.00 0.00 C ATOM 428 CE LYS A 92 -3.852 -0.512 -5.366 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.624 0.643 -5.896 1.00 0.00 N ATOM 0 H LYS A 92 2.145 0.275 -5.614 1.00 0.00 H new ATOM 0 HA LYS A 92 0.762 -1.100 -3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.325 -0.111 -6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.285 -1.752 -6.612 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.460 -1.003 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.280 0.586 -5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.532 -0.074 -7.002 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.530 -1.756 -6.512 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.464 -1.412 -5.418 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.623 -0.343 -4.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.497 0.760 -5.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.050 1.507 -5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.865 0.471 -6.893 1.00 0.00 H new ATOM 443 N TYR A 93 1.481 -3.436 -6.154 1.00 0.00 N ATOM 444 CA TYR A 93 1.633 -4.875 -6.293 1.00 0.00 C ATOM 445 C TYR A 93 2.891 -5.217 -7.077 1.00 0.00 C ATOM 446 O TYR A 93 2.849 -5.983 -8.041 1.00 0.00 O ATOM 447 CB TYR A 93 0.405 -5.483 -6.967 1.00 0.00 C ATOM 448 CG TYR A 93 -0.781 -5.605 -6.042 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.700 -6.349 -4.870 1.00 0.00 C ATOM 450 CD2 TYR A 93 -1.982 -4.975 -6.339 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.785 -6.462 -4.025 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.068 -5.084 -5.499 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.967 -5.828 -4.346 1.00 0.00 C ATOM 454 OH TYR A 93 -4.055 -5.943 -3.511 1.00 0.00 O ATOM 0 H TYR A 93 1.644 -2.906 -7.010 1.00 0.00 H new ATOM 0 HA TYR A 93 1.728 -5.301 -5.294 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.128 -4.869 -7.824 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.661 -6.470 -7.351 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.225 -6.845 -4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.066 -4.390 -7.243 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.709 -7.043 -3.118 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.995 -4.587 -5.744 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.807 -5.435 -3.882 1.00 0.00 H new