USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 237 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 78 ASN : amide:sc= -0.757 K(o=-0.76,f=-8.4!) USER MOD Set 1.2: A 86 ASN : amide:sc=-0.00701 X(o=-0.76,f=-0.72) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0299 USER MOD Single : A 65 SER OG : rot 180:sc= 0.00238 USER MOD Single : A 67 ASN : amide:sc= 0.0042 K(o=0.0042,f=-0.8) USER MOD Single : A 70 GLN : amide:sc= 0.195 X(o=0.2,f=-0.046) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 86:sc= 1.45 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 1.02 K(o=1,f=-0.69) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 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 Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -14.908 -6.761 5.433 1.00 0.00 N ATOM 2 CA GLY A 63 -14.355 -5.459 5.871 1.00 0.00 C ATOM 3 C GLY A 63 -14.684 -4.352 4.895 1.00 0.00 C ATOM 4 O GLY A 63 -14.823 -4.598 3.697 1.00 0.00 O ATOM 0 HA2 GLY A 63 -14.753 -5.207 6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -13.273 -5.541 5.977 1.00 0.00 H new ATOM 10 N SER A 64 -14.803 -3.133 5.398 1.00 0.00 N ATOM 11 CA SER A 64 -15.149 -1.992 4.561 1.00 0.00 C ATOM 12 C SER A 64 -13.913 -1.409 3.875 1.00 0.00 C ATOM 13 O SER A 64 -13.960 -0.309 3.323 1.00 0.00 O ATOM 14 CB SER A 64 -15.844 -0.921 5.402 1.00 0.00 C ATOM 15 OG SER A 64 -16.366 -1.477 6.599 1.00 0.00 O ATOM 0 H SER A 64 -14.665 -2.907 6.383 1.00 0.00 H new ATOM 0 HA SER A 64 -15.830 -2.336 3.782 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.137 -0.127 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.650 -0.466 4.826 1.00 0.00 H new ATOM 0 HG SER A 64 -16.805 -0.774 7.122 1.00 0.00 H new ATOM 21 N SER A 65 -12.814 -2.151 3.904 1.00 0.00 N ATOM 22 CA SER A 65 -11.580 -1.724 3.261 1.00 0.00 C ATOM 23 C SER A 65 -11.629 -2.008 1.763 1.00 0.00 C ATOM 24 O SER A 65 -10.901 -2.860 1.247 1.00 0.00 O ATOM 25 CB SER A 65 -10.383 -2.425 3.900 1.00 0.00 C ATOM 26 OG SER A 65 -10.623 -2.687 5.275 1.00 0.00 O ATOM 0 H SER A 65 -12.753 -3.057 4.369 1.00 0.00 H new ATOM 0 HA SER A 65 -11.470 -0.649 3.401 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.183 -3.360 3.377 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.494 -1.804 3.794 1.00 0.00 H new ATOM 0 HG SER A 65 -9.844 -3.138 5.663 1.00 0.00 H new ATOM 32 N ALA A 66 -12.509 -1.300 1.073 1.00 0.00 N ATOM 33 CA ALA A 66 -12.623 -1.420 -0.373 1.00 0.00 C ATOM 34 C ALA A 66 -11.898 -0.267 -1.047 1.00 0.00 C ATOM 35 O ALA A 66 -11.983 -0.082 -2.261 1.00 0.00 O ATOM 36 CB ALA A 66 -14.085 -1.452 -0.791 1.00 0.00 C ATOM 0 H ALA A 66 -13.157 -0.634 1.492 1.00 0.00 H new ATOM 0 HA ALA A 66 -12.160 -2.356 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -14.152 -1.542 -1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -14.578 -2.305 -0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -14.575 -0.532 -0.473 1.00 0.00 H new ATOM 42 N ASN A 67 -11.178 0.497 -0.241 1.00 0.00 N ATOM 43 CA ASN A 67 -10.479 1.673 -0.721 1.00 0.00 C ATOM 44 C ASN A 67 -8.970 1.516 -0.533 1.00 0.00 C ATOM 45 O ASN A 67 -8.278 1.054 -1.440 1.00 0.00 O ATOM 46 CB ASN A 67 -10.986 2.943 -0.013 1.00 0.00 C ATOM 47 CG ASN A 67 -11.583 2.677 1.365 1.00 0.00 C ATOM 48 OD1 ASN A 67 -12.654 2.080 1.498 1.00 0.00 O ATOM 49 ND2 ASN A 67 -10.898 3.126 2.403 1.00 0.00 N ATOM 0 H ASN A 67 -11.064 0.319 0.757 1.00 0.00 H new ATOM 0 HA ASN A 67 -10.684 1.777 -1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -10.160 3.647 0.088 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -11.738 3.422 -0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -11.252 2.982 3.349 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -10.015 3.616 2.258 1.00 0.00 H new ATOM 56 N ASP A 68 -8.467 1.876 0.648 1.00 0.00 N ATOM 57 CA ASP A 68 -7.030 1.830 0.913 1.00 0.00 C ATOM 58 C ASP A 68 -6.541 0.391 0.962 1.00 0.00 C ATOM 59 O ASP A 68 -7.251 -0.507 1.419 1.00 0.00 O ATOM 60 CB ASP A 68 -6.647 2.533 2.233 1.00 0.00 C ATOM 61 CG ASP A 68 -7.788 3.266 2.912 1.00 0.00 C ATOM 62 OD1 ASP A 68 -8.414 4.135 2.269 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.059 2.986 4.104 1.00 0.00 O ATOM 0 H ASP A 68 -9.031 2.201 1.433 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.550 2.364 0.093 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.249 1.789 2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.845 3.243 2.032 1.00 0.00 H new ATOM 68 N TRP A 69 -5.325 0.184 0.489 1.00 0.00 N ATOM 69 CA TRP A 69 -4.721 -1.137 0.469 1.00 0.00 C ATOM 70 C TRP A 69 -3.689 -1.263 1.580 1.00 0.00 C ATOM 71 O TRP A 69 -3.307 -0.268 2.198 1.00 0.00 O ATOM 72 CB TRP A 69 -4.067 -1.403 -0.890 1.00 0.00 C ATOM 73 CG TRP A 69 -3.102 -0.331 -1.307 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.404 0.841 -1.936 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.677 -0.335 -1.126 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.261 1.569 -2.152 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.185 0.867 -1.665 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.772 -1.239 -0.562 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.172 1.189 -1.653 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.572 -0.918 -0.550 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.032 0.286 -1.093 1.00 0.00 C ATOM 0 H TRP A 69 -4.731 0.922 0.110 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.504 -1.878 0.632 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.543 -2.358 -0.852 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.845 -1.496 -1.648 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.398 1.151 -2.222 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.217 2.484 -2.601 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.117 -2.172 -0.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.530 2.118 -2.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.279 -1.608 -0.114 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.089 0.507 -1.069 1.00 0.00 H new ATOM 92 N GLN A 70 -3.213 -2.475 1.801 1.00 0.00 N ATOM 93 CA GLN A 70 -2.279 -2.743 2.870 1.00 0.00 C ATOM 94 C GLN A 70 -0.982 -3.267 2.295 1.00 0.00 C ATOM 95 O GLN A 70 -0.984 -4.119 1.409 1.00 0.00 O ATOM 96 CB GLN A 70 -2.862 -3.747 3.862 1.00 0.00 C ATOM 97 CG GLN A 70 -2.272 -3.622 5.256 1.00 0.00 C ATOM 98 CD GLN A 70 -1.969 -4.966 5.881 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.625 -5.384 6.831 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.967 -5.649 5.353 1.00 0.00 N ATOM 0 H GLN A 70 -3.463 -3.294 1.246 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.085 -1.813 3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.942 -3.608 3.918 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.689 -4.757 3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.356 -3.033 5.208 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.968 -3.077 5.894 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.448 -5.265 4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.714 -6.560 5.735 1.00 0.00 H new ATOM 109 N CYS A 71 0.113 -2.737 2.799 1.00 0.00 N ATOM 110 CA CYS A 71 1.437 -3.089 2.338 1.00 0.00 C ATOM 111 C CYS A 71 1.737 -4.551 2.588 1.00 0.00 C ATOM 112 O CYS A 71 1.214 -5.164 3.521 1.00 0.00 O ATOM 113 CB CYS A 71 2.442 -2.217 3.067 1.00 0.00 C ATOM 114 SG CYS A 71 4.145 -2.256 2.425 1.00 0.00 S ATOM 0 H CYS A 71 0.107 -2.044 3.547 1.00 0.00 H new ATOM 0 HA CYS A 71 1.499 -2.924 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.087 -1.187 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.463 -2.518 4.114 1.00 0.00 H new ATOM 119 N LYS A 72 2.604 -5.088 1.760 1.00 0.00 N ATOM 120 CA LYS A 72 2.996 -6.475 1.863 1.00 0.00 C ATOM 121 C LYS A 72 4.342 -6.578 2.562 1.00 0.00 C ATOM 122 O LYS A 72 4.901 -7.666 2.712 1.00 0.00 O ATOM 123 CB LYS A 72 3.064 -7.089 0.465 1.00 0.00 C ATOM 124 CG LYS A 72 3.941 -6.306 -0.497 1.00 0.00 C ATOM 125 CD LYS A 72 4.418 -7.170 -1.650 1.00 0.00 C ATOM 126 CE LYS A 72 5.908 -6.997 -1.888 1.00 0.00 C ATOM 127 NZ LYS A 72 6.685 -8.177 -1.426 1.00 0.00 N ATOM 0 H LYS A 72 3.055 -4.579 1.000 1.00 0.00 H new ATOM 0 HA LYS A 72 2.260 -7.023 2.451 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.442 -8.108 0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.056 -7.153 0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 72 3.384 -5.454 -0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 72 4.802 -5.906 0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.200 -8.217 -1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.870 -6.908 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 72 6.089 -6.837 -2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.258 -6.106 -1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 7.697 -8.019 -1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.533 -8.316 -0.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 6.370 -9.024 -1.941 1.00 0.00 H new ATOM 141 N THR A 73 4.853 -5.433 2.991 1.00 0.00 N ATOM 142 CA THR A 73 6.168 -5.374 3.604 1.00 0.00 C ATOM 143 C THR A 73 6.104 -4.915 5.059 1.00 0.00 C ATOM 144 O THR A 73 6.575 -5.617 5.954 1.00 0.00 O ATOM 145 CB THR A 73 7.093 -4.448 2.806 1.00 0.00 C ATOM 146 OG1 THR A 73 6.463 -4.093 1.567 1.00 0.00 O ATOM 147 CG2 THR A 73 8.414 -5.134 2.531 1.00 0.00 C ATOM 0 H THR A 73 4.376 -4.534 2.925 1.00 0.00 H new ATOM 0 HA THR A 73 6.571 -6.387 3.592 1.00 0.00 H new ATOM 0 HB THR A 73 7.282 -3.547 3.390 1.00 0.00 H new ATOM 0 HG1 THR A 73 5.878 -3.319 1.707 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.060 -4.464 1.964 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.895 -5.389 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.239 -6.043 1.956 1.00 0.00 H new ATOM 155 N CYS A 74 5.515 -3.747 5.302 1.00 0.00 N ATOM 156 CA CYS A 74 5.420 -3.228 6.661 1.00 0.00 C ATOM 157 C CYS A 74 4.077 -3.588 7.276 1.00 0.00 C ATOM 158 O CYS A 74 3.859 -3.411 8.477 1.00 0.00 O ATOM 159 CB CYS A 74 5.617 -1.710 6.680 1.00 0.00 C ATOM 160 SG CYS A 74 4.402 -0.779 5.696 1.00 0.00 S ATOM 0 H CYS A 74 5.102 -3.150 4.586 1.00 0.00 H new ATOM 0 HA CYS A 74 6.212 -3.686 7.253 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.572 -1.363 7.712 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.617 -1.481 6.311 1.00 0.00 H new ATOM 165 N SER A 75 3.184 -4.087 6.427 1.00 0.00 N ATOM 166 CA SER A 75 1.839 -4.476 6.836 1.00 0.00 C ATOM 167 C SER A 75 1.019 -3.265 7.278 1.00 0.00 C ATOM 168 O SER A 75 0.026 -3.401 7.992 1.00 0.00 O ATOM 169 CB SER A 75 1.896 -5.525 7.952 1.00 0.00 C ATOM 170 OG SER A 75 2.382 -6.762 7.458 1.00 0.00 O ATOM 0 H SER A 75 3.373 -4.233 5.435 1.00 0.00 H new ATOM 0 HA SER A 75 1.343 -4.916 5.971 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.541 -5.171 8.757 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.902 -5.664 8.378 1.00 0.00 H new ATOM 0 HG SER A 75 2.412 -7.416 8.187 1.00 0.00 H new ATOM 176 N ASN A 76 1.432 -2.083 6.851 1.00 0.00 N ATOM 177 CA ASN A 76 0.673 -0.877 7.129 1.00 0.00 C ATOM 178 C ASN A 76 -0.212 -0.547 5.935 1.00 0.00 C ATOM 179 O ASN A 76 0.203 -0.683 4.782 1.00 0.00 O ATOM 180 CB ASN A 76 1.619 0.291 7.471 1.00 0.00 C ATOM 181 CG ASN A 76 1.561 1.449 6.482 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.750 2.367 6.619 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.442 1.424 5.496 1.00 0.00 N ATOM 0 H ASN A 76 2.285 -1.934 6.313 1.00 0.00 H new ATOM 0 HA ASN A 76 0.034 -1.042 7.997 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.374 0.664 8.465 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.641 -0.084 7.515 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.467 2.183 4.815 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.097 0.646 5.417 1.00 0.00 H new ATOM 190 N VAL A 77 -1.444 -0.167 6.203 1.00 0.00 N ATOM 191 CA VAL A 77 -2.356 0.206 5.139 1.00 0.00 C ATOM 192 C VAL A 77 -2.098 1.651 4.735 1.00 0.00 C ATOM 193 O VAL A 77 -2.070 2.548 5.579 1.00 0.00 O ATOM 194 CB VAL A 77 -3.831 -0.026 5.546 1.00 0.00 C ATOM 195 CG1 VAL A 77 -3.999 0.022 7.053 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.774 0.959 4.869 1.00 0.00 C ATOM 0 H VAL A 77 -1.836 -0.108 7.143 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.173 -0.434 4.276 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.100 -1.025 5.202 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.046 -0.144 7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.386 -0.753 7.512 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.686 0.998 7.423 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.798 0.758 5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.501 1.976 5.150 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.700 0.849 3.787 1.00 0.00 H new ATOM 206 N ASN A 78 -1.894 1.858 3.442 1.00 0.00 N ATOM 207 CA ASN A 78 -1.441 3.146 2.932 1.00 0.00 C ATOM 208 C ASN A 78 -2.624 4.074 2.638 1.00 0.00 C ATOM 209 O ASN A 78 -3.480 4.277 3.495 1.00 0.00 O ATOM 210 CB ASN A 78 -0.584 2.934 1.681 1.00 0.00 C ATOM 211 CG ASN A 78 0.902 2.899 1.993 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.538 3.936 2.159 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.463 1.700 2.078 1.00 0.00 N ATOM 0 H ASN A 78 -2.035 1.148 2.724 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.834 3.629 3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.873 1.999 1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.784 3.734 0.968 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.458 1.616 2.288 1.00 0.00 H new ATOM 0 HD22 ASN A 78 0.900 0.862 1.933 1.00 0.00 H new ATOM 220 N TRP A 79 -2.681 4.631 1.431 1.00 0.00 N ATOM 221 CA TRP A 79 -3.751 5.532 1.065 1.00 0.00 C ATOM 222 C TRP A 79 -4.781 4.761 0.267 1.00 0.00 C ATOM 223 O TRP A 79 -4.529 3.619 -0.122 1.00 0.00 O ATOM 224 CB TRP A 79 -3.189 6.698 0.241 1.00 0.00 C ATOM 225 CG TRP A 79 -4.140 7.837 0.059 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.897 8.435 1.021 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.435 8.513 -1.167 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.647 9.444 0.470 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.382 9.512 -0.875 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.989 8.370 -2.484 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.894 10.362 -1.852 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.496 9.214 -3.454 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.439 10.200 -3.133 1.00 0.00 C ATOM 0 H TRP A 79 -1.994 4.469 0.695 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.221 5.943 1.959 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.286 7.068 0.726 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.894 6.326 -0.740 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.906 8.156 2.064 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.296 10.045 0.978 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.261 7.614 -2.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.623 11.121 -1.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.160 9.112 -4.475 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.815 10.846 -3.913 1.00 0.00 H new ATOM 244 N ALA A 80 -5.924 5.386 0.017 1.00 0.00 N ATOM 245 CA ALA A 80 -6.995 4.778 -0.759 1.00 0.00 C ATOM 246 C ALA A 80 -6.496 4.253 -2.102 1.00 0.00 C ATOM 247 O ALA A 80 -7.128 3.398 -2.712 1.00 0.00 O ATOM 248 CB ALA A 80 -8.107 5.789 -0.975 1.00 0.00 C ATOM 0 H ALA A 80 -6.134 6.328 0.347 1.00 0.00 H new ATOM 0 HA ALA A 80 -7.376 3.926 -0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.907 5.331 -1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.498 6.111 -0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.715 6.651 -1.514 1.00 0.00 H new ATOM 254 N ARG A 81 -5.361 4.774 -2.562 1.00 0.00 N ATOM 255 CA ARG A 81 -4.802 4.354 -3.834 1.00 0.00 C ATOM 256 C ARG A 81 -3.355 4.814 -3.983 1.00 0.00 C ATOM 257 O ARG A 81 -2.976 5.361 -5.020 1.00 0.00 O ATOM 258 CB ARG A 81 -5.632 4.933 -4.972 1.00 0.00 C ATOM 259 CG ARG A 81 -6.049 6.364 -4.703 1.00 0.00 C ATOM 260 CD ARG A 81 -7.432 6.662 -5.267 1.00 0.00 C ATOM 261 NE ARG A 81 -8.492 5.897 -4.604 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.156 4.882 -5.171 1.00 0.00 C ATOM 263 NH1 ARG A 81 -8.837 4.460 -6.391 1.00 0.00 N ATOM 264 NH2 ARG A 81 -10.141 4.291 -4.510 1.00 0.00 N ATOM 0 H ARG A 81 -4.816 5.484 -2.072 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.823 3.265 -3.869 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.057 4.891 -5.897 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.520 4.319 -5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -6.046 6.548 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.321 7.045 -5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.640 7.727 -5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.441 6.437 -6.334 1.00 0.00 H new ATOM 0 HE ARG A 81 -8.740 6.155 -3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.080 4.910 -6.905 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -9.350 3.686 -6.813 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -10.390 4.610 -3.574 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -10.650 3.517 -4.938 1.00 0.00 H new ATOM 278 N ARG A 82 -2.553 4.621 -2.946 1.00 0.00 N ATOM 279 CA ARG A 82 -1.133 4.951 -3.034 1.00 0.00 C ATOM 280 C ARG A 82 -0.478 4.070 -4.094 1.00 0.00 C ATOM 281 O ARG A 82 -0.743 2.872 -4.149 1.00 0.00 O ATOM 282 CB ARG A 82 -0.439 4.754 -1.685 1.00 0.00 C ATOM 283 CG ARG A 82 -0.180 6.052 -0.938 1.00 0.00 C ATOM 284 CD ARG A 82 1.207 6.078 -0.313 1.00 0.00 C ATOM 285 NE ARG A 82 1.811 7.406 -0.371 1.00 0.00 N ATOM 286 CZ ARG A 82 3.031 7.655 -0.847 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.794 6.663 -1.289 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.488 8.899 -0.879 1.00 0.00 N ATOM 0 H ARG A 82 -2.852 4.244 -2.047 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.032 6.000 -3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.052 4.102 -1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.510 4.241 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.285 6.893 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.932 6.179 -0.159 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.142 5.755 0.726 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.850 5.365 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 82 1.264 8.194 -0.025 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.448 5.704 -1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 82 4.727 6.860 -1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.906 9.665 -0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.421 9.090 -1.243 1.00 0.00 H new ATOM 302 N SER A 83 0.343 4.662 -4.948 1.00 0.00 N ATOM 303 CA SER A 83 1.014 3.910 -6.001 1.00 0.00 C ATOM 304 C SER A 83 2.109 3.027 -5.410 1.00 0.00 C ATOM 305 O SER A 83 2.454 1.979 -5.963 1.00 0.00 O ATOM 306 CB SER A 83 1.603 4.868 -7.037 1.00 0.00 C ATOM 307 OG SER A 83 0.711 5.941 -7.304 1.00 0.00 O ATOM 0 H SER A 83 0.561 5.658 -4.934 1.00 0.00 H new ATOM 0 HA SER A 83 0.283 3.268 -6.493 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.553 5.262 -6.675 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.813 4.327 -7.960 1.00 0.00 H new ATOM 0 HG SER A 83 1.110 6.541 -7.968 1.00 0.00 H new ATOM 313 N GLU A 84 2.649 3.464 -4.285 1.00 0.00 N ATOM 314 CA GLU A 84 3.659 2.708 -3.563 1.00 0.00 C ATOM 315 C GLU A 84 3.569 3.042 -2.081 1.00 0.00 C ATOM 316 O GLU A 84 2.967 4.054 -1.714 1.00 0.00 O ATOM 317 CB GLU A 84 5.059 3.020 -4.106 1.00 0.00 C ATOM 318 CG GLU A 84 5.304 4.498 -4.377 1.00 0.00 C ATOM 319 CD GLU A 84 5.741 4.771 -5.803 1.00 0.00 C ATOM 320 OE1 GLU A 84 4.870 4.823 -6.702 1.00 0.00 O ATOM 321 OE2 GLU A 84 6.954 4.940 -6.035 1.00 0.00 O ATOM 0 H GLU A 84 2.401 4.351 -3.847 1.00 0.00 H new ATOM 0 HA GLU A 84 3.479 1.642 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.802 2.664 -3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.212 2.462 -5.030 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.392 5.057 -4.169 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.067 4.866 -3.691 1.00 0.00 H new ATOM 328 N CYS A 85 4.148 2.197 -1.232 1.00 0.00 N ATOM 329 CA CYS A 85 4.106 2.404 0.211 1.00 0.00 C ATOM 330 C CYS A 85 4.754 3.733 0.599 1.00 0.00 C ATOM 331 O CYS A 85 5.643 4.230 -0.088 1.00 0.00 O ATOM 332 CB CYS A 85 4.803 1.247 0.936 1.00 0.00 C ATOM 333 SG CYS A 85 4.808 1.390 2.752 1.00 0.00 S ATOM 0 H CYS A 85 4.653 1.360 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 85 3.059 2.435 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.314 0.313 0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.833 1.183 0.586 1.00 0.00 H new ATOM 338 N ASN A 86 4.291 4.309 1.695 1.00 0.00 N ATOM 339 CA ASN A 86 4.878 5.534 2.218 1.00 0.00 C ATOM 340 C ASN A 86 6.016 5.208 3.182 1.00 0.00 C ATOM 341 O ASN A 86 6.860 6.057 3.471 1.00 0.00 O ATOM 342 CB ASN A 86 3.814 6.401 2.911 1.00 0.00 C ATOM 343 CG ASN A 86 3.686 6.125 4.404 1.00 0.00 C ATOM 344 OD1 ASN A 86 3.010 5.180 4.817 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.326 6.948 5.223 1.00 0.00 N ATOM 0 H ASN A 86 3.509 3.949 2.242 1.00 0.00 H new ATOM 0 HA ASN A 86 5.283 6.103 1.381 1.00 0.00 H new ATOM 0 HB2 ASN A 86 4.061 7.452 2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 86 2.849 6.230 2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 86 4.269 6.810 6.232 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.876 7.719 4.844 1.00 0.00 H new ATOM 352 N MET A 87 6.043 3.971 3.658 1.00 0.00 N ATOM 353 CA MET A 87 7.057 3.538 4.609 1.00 0.00 C ATOM 354 C MET A 87 8.170 2.788 3.890 1.00 0.00 C ATOM 355 O MET A 87 9.347 3.115 4.035 1.00 0.00 O ATOM 356 CB MET A 87 6.437 2.644 5.686 1.00 0.00 C ATOM 357 CG MET A 87 5.469 3.373 6.601 1.00 0.00 C ATOM 358 SD MET A 87 5.880 3.164 8.345 1.00 0.00 S ATOM 359 CE MET A 87 4.360 2.449 8.964 1.00 0.00 C ATOM 0 H MET A 87 5.372 3.248 3.400 1.00 0.00 H new ATOM 0 HA MET A 87 7.477 4.422 5.088 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.915 1.818 5.204 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.235 2.209 6.288 1.00 0.00 H new ATOM 0 HG2 MET A 87 5.471 4.435 6.355 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.458 3.006 6.422 1.00 0.00 H new ATOM 0 HE1 MET A 87 4.456 2.261 10.033 1.00 0.00 H new ATOM 0 HE2 MET A 87 3.535 3.140 8.790 1.00 0.00 H new ATOM 0 HE3 MET A 87 4.162 1.510 8.447 1.00 0.00 H new ATOM 369 N CYS A 88 7.789 1.793 3.105 1.00 0.00 N ATOM 370 CA CYS A 88 8.748 0.982 2.373 1.00 0.00 C ATOM 371 C CYS A 88 9.035 1.585 1.007 1.00 0.00 C ATOM 372 O CYS A 88 10.095 1.358 0.424 1.00 0.00 O ATOM 373 CB CYS A 88 8.196 -0.428 2.195 1.00 0.00 C ATOM 374 SG CYS A 88 7.434 -1.116 3.698 1.00 0.00 S ATOM 0 H CYS A 88 6.815 1.527 2.958 1.00 0.00 H new ATOM 0 HA CYS A 88 9.676 0.949 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.456 -0.420 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.004 -1.086 1.875 1.00 0.00 H new ATOM 379 N ASN A 89 8.067 2.350 0.510 1.00 0.00 N ATOM 380 CA ASN A 89 8.108 2.888 -0.848 1.00 0.00 C ATOM 381 C ASN A 89 8.110 1.743 -1.855 1.00 0.00 C ATOM 382 O ASN A 89 8.587 1.874 -2.982 1.00 0.00 O ATOM 383 CB ASN A 89 9.312 3.813 -1.054 1.00 0.00 C ATOM 384 CG ASN A 89 8.915 5.280 -1.004 1.00 0.00 C ATOM 385 OD1 ASN A 89 8.541 5.871 -2.015 1.00 0.00 O ATOM 386 ND2 ASN A 89 9.000 5.887 0.172 1.00 0.00 N ATOM 0 H ASN A 89 7.234 2.614 1.035 1.00 0.00 H new ATOM 0 HA ASN A 89 7.216 3.494 -1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.059 3.613 -0.286 1.00 0.00 H new ATOM 0 HB3 ASN A 89 9.777 3.595 -2.016 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.751 6.873 0.256 1.00 0.00 H new ATOM 0 HD22 ASN A 89 9.314 5.368 0.992 1.00 0.00 H new ATOM 393 N THR A 90 7.566 0.615 -1.420 1.00 0.00 N ATOM 394 CA THR A 90 7.417 -0.554 -2.258 1.00 0.00 C ATOM 395 C THR A 90 6.159 -0.405 -3.114 1.00 0.00 C ATOM 396 O THR A 90 5.099 -0.043 -2.600 1.00 0.00 O ATOM 397 CB THR A 90 7.345 -1.832 -1.383 1.00 0.00 C ATOM 398 OG1 THR A 90 8.673 -2.307 -1.119 1.00 0.00 O ATOM 399 CG2 THR A 90 6.530 -2.946 -2.032 1.00 0.00 C ATOM 0 H THR A 90 7.216 0.490 -0.470 1.00 0.00 H new ATOM 0 HA THR A 90 8.281 -0.646 -2.916 1.00 0.00 H new ATOM 0 HB THR A 90 6.841 -1.559 -0.456 1.00 0.00 H new ATOM 0 HG1 THR A 90 8.628 -3.114 -0.565 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.514 -3.815 -1.375 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.510 -2.600 -2.201 1.00 0.00 H new ATOM 0 HG23 THR A 90 6.982 -3.220 -2.985 1.00 0.00 H new ATOM 407 N PRO A 91 6.275 -0.637 -4.431 1.00 0.00 N ATOM 408 CA PRO A 91 5.148 -0.512 -5.362 1.00 0.00 C ATOM 409 C PRO A 91 3.931 -1.325 -4.926 1.00 0.00 C ATOM 410 O PRO A 91 4.071 -2.433 -4.398 1.00 0.00 O ATOM 411 CB PRO A 91 5.715 -1.054 -6.676 1.00 0.00 C ATOM 412 CG PRO A 91 7.185 -0.847 -6.568 1.00 0.00 C ATOM 413 CD PRO A 91 7.520 -1.032 -5.118 1.00 0.00 C ATOM 0 HA PRO A 91 4.787 0.514 -5.427 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.472 -2.109 -6.807 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.302 -0.523 -7.534 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.727 -1.561 -7.188 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.465 0.149 -6.910 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.792 -2.064 -4.896 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.362 -0.408 -4.816 1.00 0.00 H new ATOM 421 N LYS A 92 2.750 -0.750 -5.177 1.00 0.00 N ATOM 422 CA LYS A 92 1.459 -1.295 -4.740 1.00 0.00 C ATOM 423 C LYS A 92 1.393 -2.817 -4.798 1.00 0.00 C ATOM 424 O LYS A 92 1.025 -3.465 -3.820 1.00 0.00 O ATOM 425 CB LYS A 92 0.338 -0.707 -5.598 1.00 0.00 C ATOM 426 CG LYS A 92 -0.990 -0.604 -4.870 1.00 0.00 C ATOM 427 CD LYS A 92 -2.163 -0.896 -5.794 1.00 0.00 C ATOM 428 CE LYS A 92 -3.304 0.085 -5.571 1.00 0.00 C ATOM 429 NZ LYS A 92 -3.694 0.786 -6.824 1.00 0.00 N ATOM 0 H LYS A 92 2.662 0.122 -5.698 1.00 0.00 H new ATOM 0 HA LYS A 92 1.339 -1.012 -3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.634 0.285 -5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 92 0.209 -1.325 -6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.002 -1.304 -4.034 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.098 0.396 -4.450 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.833 -0.842 -6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.517 -1.913 -5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.167 -0.448 -5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.008 0.820 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.474 1.444 -6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -2.879 1.317 -7.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.002 0.088 -7.531 1.00 0.00 H new ATOM 443 N TYR A 93 1.742 -3.388 -5.941 1.00 0.00 N ATOM 444 CA TYR A 93 1.662 -4.825 -6.100 1.00 0.00 C ATOM 445 C TYR A 93 2.924 -5.381 -6.740 1.00 0.00 C ATOM 446 O TYR A 93 2.868 -6.121 -7.724 1.00 0.00 O ATOM 447 CB TYR A 93 0.424 -5.200 -6.912 1.00 0.00 C ATOM 448 CG TYR A 93 -0.772 -5.495 -6.037 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.688 -6.435 -5.019 1.00 0.00 C ATOM 450 CD2 TYR A 93 -1.973 -4.823 -6.215 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.769 -6.705 -4.207 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.061 -5.086 -5.405 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.953 -6.028 -4.402 1.00 0.00 C ATOM 454 OH TYR A 93 -4.033 -6.295 -3.590 1.00 0.00 O ATOM 0 H TYR A 93 2.079 -2.883 -6.760 1.00 0.00 H new ATOM 0 HA TYR A 93 1.574 -5.273 -5.110 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.180 -4.385 -7.594 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.646 -6.073 -7.525 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.240 -6.964 -4.860 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.058 -4.084 -6.998 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.688 -7.443 -3.423 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.991 -4.557 -5.556 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.790 -5.733 -3.857 1.00 0.00 H new ATOM 464 N ALA A 94 4.065 -5.018 -6.172 1.00 0.00 N ATOM 465 CA ALA A 94 5.338 -5.576 -6.595 1.00 0.00 C ATOM 466 C ALA A 94 5.513 -6.969 -6.000 1.00 0.00 C ATOM 467 O ALA A 94 6.159 -7.142 -4.968 1.00 0.00 O ATOM 468 CB ALA A 94 6.487 -4.666 -6.184 1.00 0.00 C ATOM 0 H ALA A 94 4.134 -4.338 -5.415 1.00 0.00 H new ATOM 0 HA ALA A 94 5.346 -5.654 -7.682 1.00 0.00 H new ATOM 0 HB1 ALA A 94 7.431 -5.102 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 94 6.360 -3.688 -6.647 1.00 0.00 H new ATOM 0 HB3 ALA A 94 6.494 -4.556 -5.100 1.00 0.00 H new ATOM 474 N LYS A 95 4.909 -7.955 -6.644 1.00 0.00 N ATOM 475 CA LYS A 95 4.920 -9.320 -6.137 1.00 0.00 C ATOM 476 C LYS A 95 6.241 -9.999 -6.460 1.00 0.00 C ATOM 477 O LYS A 95 6.806 -9.719 -7.540 1.00 0.00 O ATOM 478 CB LYS A 95 3.757 -10.125 -6.727 1.00 0.00 C ATOM 479 CG LYS A 95 2.433 -9.385 -6.692 1.00 0.00 C ATOM 480 CD LYS A 95 1.268 -10.296 -7.042 1.00 0.00 C ATOM 481 CE LYS A 95 -0.037 -9.783 -6.462 1.00 0.00 C ATOM 482 NZ LYS A 95 -1.140 -10.757 -6.642 1.00 0.00 N ATOM 483 OXT LYS A 95 6.707 -10.804 -5.629 1.00 0.00 O ATOM 0 H LYS A 95 4.403 -7.836 -7.522 1.00 0.00 H new ATOM 0 HA LYS A 95 4.802 -9.280 -5.054 1.00 0.00 H new ATOM 0 HB2 LYS A 95 3.992 -10.386 -7.759 1.00 0.00 H new ATOM 0 HB3 LYS A 95 3.656 -11.061 -6.177 1.00 0.00 H new ATOM 0 HG2 LYS A 95 2.279 -8.963 -5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 95 2.465 -8.550 -7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 95 1.179 -10.374 -8.126 1.00 0.00 H new ATOM 0 HD3 LYS A 95 1.464 -11.300 -6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 95 0.094 -9.575 -5.400 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -0.302 -8.841 -6.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -2.015 -10.371 -6.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -1.282 -10.937 -7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -0.898 -11.648 -6.163 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.206 -0.686 3.617 1.00 0.00 ZN