USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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= -0.429! C(o=-0.48!,f=-4.5!) USER MOD Set 1.2: A 86 ASN : amide:sc= -0.0533 X(o=-0.48,f=-0.43) USER MOD Set 2.1: A 73 THR OG1 : rot 101:sc= 1.45 USER MOD Set 2.2: A 90 THR OG1 : rot 111:sc= 0.0654! USER MOD Single : A 64 SER OG : rot 180:sc= 0.11 USER MOD Single : A 65 SER OG : rot 180:sc= 0.143 USER MOD Single : A 67 ASN : amide:sc= -0.0157 X(o=-0.016,f=-0.38) USER MOD Single : A 70 GLN : amide:sc= 0.902 K(o=0.9,f=-0.017) USER MOD Single : A 72 LYS NZ :NH3+ -169:sc= 0.898 (180deg=0.82) USER MOD Single : A 75 SER OG : rot 180:sc= -0.109 USER MOD Single : A 76 ASN : amide:sc= 0.782 K(o=0.78,f=-0.93) 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= -0.693 K(o=-0.69,f=-0.11) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 173:sc= -1.49 USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -14.985 -3.505 7.607 1.00 0.00 N ATOM 2 CA GLY A 63 -15.578 -3.980 6.336 1.00 0.00 C ATOM 3 C GLY A 63 -14.524 -4.482 5.378 1.00 0.00 C ATOM 4 O GLY A 63 -13.364 -4.650 5.757 1.00 0.00 O ATOM 0 HA2 GLY A 63 -16.290 -4.778 6.543 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -16.136 -3.168 5.870 1.00 0.00 H new ATOM 10 N SER A 64 -14.919 -4.726 4.139 1.00 0.00 N ATOM 11 CA SER A 64 -13.996 -5.193 3.122 1.00 0.00 C ATOM 12 C SER A 64 -13.172 -4.032 2.583 1.00 0.00 C ATOM 13 O SER A 64 -13.649 -3.245 1.763 1.00 0.00 O ATOM 14 CB SER A 64 -14.772 -5.864 1.991 1.00 0.00 C ATOM 15 OG SER A 64 -16.149 -5.961 2.315 1.00 0.00 O ATOM 0 H SER A 64 -15.878 -4.607 3.814 1.00 0.00 H new ATOM 0 HA SER A 64 -13.316 -5.920 3.566 1.00 0.00 H new ATOM 0 HB2 SER A 64 -14.649 -5.293 1.071 1.00 0.00 H new ATOM 0 HB3 SER A 64 -14.366 -6.859 1.805 1.00 0.00 H new ATOM 0 HG SER A 64 -16.629 -6.392 1.577 1.00 0.00 H new ATOM 21 N SER A 65 -11.947 -3.912 3.070 1.00 0.00 N ATOM 22 CA SER A 65 -11.046 -2.863 2.629 1.00 0.00 C ATOM 23 C SER A 65 -10.475 -3.191 1.247 1.00 0.00 C ATOM 24 O SER A 65 -9.344 -3.667 1.124 1.00 0.00 O ATOM 25 CB SER A 65 -9.921 -2.693 3.648 1.00 0.00 C ATOM 26 OG SER A 65 -10.011 -3.682 4.666 1.00 0.00 O ATOM 0 H SER A 65 -11.553 -4.534 3.776 1.00 0.00 H new ATOM 0 HA SER A 65 -11.600 -1.927 2.552 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.956 -2.766 3.147 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.974 -1.700 4.093 1.00 0.00 H new ATOM 0 HG SER A 65 -9.281 -3.558 5.308 1.00 0.00 H new ATOM 32 N ALA A 66 -11.282 -2.963 0.218 1.00 0.00 N ATOM 33 CA ALA A 66 -10.857 -3.177 -1.158 1.00 0.00 C ATOM 34 C ALA A 66 -10.478 -1.851 -1.804 1.00 0.00 C ATOM 35 O ALA A 66 -9.837 -1.812 -2.855 1.00 0.00 O ATOM 36 CB ALA A 66 -11.957 -3.863 -1.955 1.00 0.00 C ATOM 0 H ALA A 66 -12.241 -2.628 0.313 1.00 0.00 H new ATOM 0 HA ALA A 66 -9.981 -3.825 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -11.622 -4.015 -2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -12.187 -4.827 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -12.851 -3.239 -1.954 1.00 0.00 H new ATOM 42 N ASN A 67 -10.878 -0.767 -1.158 1.00 0.00 N ATOM 43 CA ASN A 67 -10.561 0.568 -1.634 1.00 0.00 C ATOM 44 C ASN A 67 -9.127 0.917 -1.266 1.00 0.00 C ATOM 45 O ASN A 67 -8.255 0.969 -2.132 1.00 0.00 O ATOM 46 CB ASN A 67 -11.534 1.591 -1.041 1.00 0.00 C ATOM 47 CG ASN A 67 -11.295 3.003 -1.546 1.00 0.00 C ATOM 48 OD1 ASN A 67 -10.933 3.212 -2.707 1.00 0.00 O ATOM 49 ND2 ASN A 67 -11.500 3.978 -0.678 1.00 0.00 N ATOM 0 H ASN A 67 -11.426 -0.788 -0.298 1.00 0.00 H new ATOM 0 HA ASN A 67 -10.662 0.593 -2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -12.555 1.294 -1.281 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -11.446 1.580 0.045 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -11.359 4.949 -0.959 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -11.799 3.760 0.273 1.00 0.00 H new ATOM 56 N ASP A 68 -8.885 1.128 0.021 1.00 0.00 N ATOM 57 CA ASP A 68 -7.536 1.369 0.511 1.00 0.00 C ATOM 58 C ASP A 68 -6.747 0.076 0.470 1.00 0.00 C ATOM 59 O ASP A 68 -7.326 -1.012 0.423 1.00 0.00 O ATOM 60 CB ASP A 68 -7.538 1.901 1.954 1.00 0.00 C ATOM 61 CG ASP A 68 -8.855 2.517 2.382 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.872 1.791 2.450 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.875 3.730 2.674 1.00 0.00 O ATOM 0 H ASP A 68 -9.605 1.137 0.743 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.080 2.122 -0.132 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.294 1.083 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -6.750 2.647 2.057 1.00 0.00 H new ATOM 68 N TRP A 69 -5.433 0.187 0.497 1.00 0.00 N ATOM 69 CA TRP A 69 -4.591 -0.981 0.451 1.00 0.00 C ATOM 70 C TRP A 69 -3.460 -0.879 1.465 1.00 0.00 C ATOM 71 O TRP A 69 -3.184 0.195 2.007 1.00 0.00 O ATOM 72 CB TRP A 69 -4.036 -1.171 -0.960 1.00 0.00 C ATOM 73 CG TRP A 69 -3.138 -0.062 -1.419 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.508 1.132 -1.982 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.710 -0.050 -1.360 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.393 1.874 -2.273 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.278 1.171 -1.896 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.753 -0.959 -0.902 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.069 1.511 -1.987 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.583 -0.622 -0.992 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.984 0.603 -1.529 1.00 0.00 C ATOM 0 H TRP A 69 -4.931 1.074 0.550 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.193 -1.851 0.711 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.484 -2.110 -0.998 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.869 -1.262 -1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.526 1.442 -2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.393 2.800 -2.701 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.053 -1.909 -0.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.380 2.457 -2.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.331 -1.318 -0.641 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.037 0.838 -1.584 1.00 0.00 H new ATOM 92 N GLN A 70 -2.811 -2.003 1.709 1.00 0.00 N ATOM 93 CA GLN A 70 -1.725 -2.081 2.663 1.00 0.00 C ATOM 94 C GLN A 70 -0.536 -2.764 2.002 1.00 0.00 C ATOM 95 O GLN A 70 -0.698 -3.796 1.346 1.00 0.00 O ATOM 96 CB GLN A 70 -2.189 -2.846 3.913 1.00 0.00 C ATOM 97 CG GLN A 70 -1.096 -3.639 4.613 1.00 0.00 C ATOM 98 CD GLN A 70 -1.316 -5.137 4.523 1.00 0.00 C ATOM 99 OE1 GLN A 70 -1.705 -5.780 5.495 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.064 -5.699 3.355 1.00 0.00 N ATOM 0 H GLN A 70 -3.024 -2.888 1.249 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.422 -1.082 2.977 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -2.614 -2.135 4.621 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.989 -3.529 3.628 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.131 -3.390 4.171 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -1.052 -3.344 5.661 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.742 -5.128 2.573 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -1.191 -6.704 3.235 1.00 0.00 H new ATOM 109 N CYS A 71 0.643 -2.188 2.160 1.00 0.00 N ATOM 110 CA CYS A 71 1.827 -2.698 1.508 1.00 0.00 C ATOM 111 C CYS A 71 2.245 -4.016 2.136 1.00 0.00 C ATOM 112 O CYS A 71 2.127 -4.219 3.348 1.00 0.00 O ATOM 113 CB CYS A 71 2.933 -1.646 1.570 1.00 0.00 C ATOM 114 SG CYS A 71 4.577 -2.235 2.087 1.00 0.00 S ATOM 0 H CYS A 71 0.802 -1.363 2.738 1.00 0.00 H new ATOM 0 HA CYS A 71 1.619 -2.900 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 71 3.027 -1.190 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.619 -0.860 2.257 1.00 0.00 H new ATOM 119 N LYS A 72 2.735 -4.907 1.299 1.00 0.00 N ATOM 120 CA LYS A 72 3.005 -6.275 1.702 1.00 0.00 C ATOM 121 C LYS A 72 4.409 -6.416 2.274 1.00 0.00 C ATOM 122 O LYS A 72 5.102 -7.406 2.022 1.00 0.00 O ATOM 123 CB LYS A 72 2.806 -7.204 0.505 1.00 0.00 C ATOM 124 CG LYS A 72 3.429 -6.686 -0.781 1.00 0.00 C ATOM 125 CD LYS A 72 3.845 -7.822 -1.699 1.00 0.00 C ATOM 126 CE LYS A 72 5.359 -7.952 -1.769 1.00 0.00 C ATOM 127 NZ LYS A 72 5.926 -8.524 -0.517 1.00 0.00 N ATOM 0 H LYS A 72 2.957 -4.706 0.324 1.00 0.00 H new ATOM 0 HA LYS A 72 2.307 -6.554 2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.233 -8.179 0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 72 1.738 -7.354 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.717 -6.043 -1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 72 4.298 -6.073 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.414 -8.757 -1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.446 -7.649 -2.699 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.630 -8.586 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.799 -6.972 -1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 6.961 -8.425 -0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 5.538 -8.016 0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 5.675 -9.531 -0.451 1.00 0.00 H new ATOM 141 N THR A 73 4.822 -5.415 3.030 1.00 0.00 N ATOM 142 CA THR A 73 6.100 -5.451 3.714 1.00 0.00 C ATOM 143 C THR A 73 5.946 -5.024 5.173 1.00 0.00 C ATOM 144 O THR A 73 6.279 -5.780 6.087 1.00 0.00 O ATOM 145 CB THR A 73 7.129 -4.546 3.015 1.00 0.00 C ATOM 146 OG1 THR A 73 6.740 -4.334 1.651 1.00 0.00 O ATOM 147 CG2 THR A 73 8.517 -5.168 3.068 1.00 0.00 C ATOM 0 H THR A 73 4.286 -4.561 3.186 1.00 0.00 H new ATOM 0 HA THR A 73 6.461 -6.479 3.681 1.00 0.00 H new ATOM 0 HB THR A 73 7.161 -3.589 3.536 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.322 -3.452 1.563 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.229 -4.512 2.568 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.816 -5.303 4.108 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.501 -6.136 2.566 1.00 0.00 H new ATOM 155 N CYS A 74 5.414 -3.825 5.387 1.00 0.00 N ATOM 156 CA CYS A 74 5.254 -3.288 6.731 1.00 0.00 C ATOM 157 C CYS A 74 3.924 -3.720 7.325 1.00 0.00 C ATOM 158 O CYS A 74 3.735 -3.698 8.544 1.00 0.00 O ATOM 159 CB CYS A 74 5.307 -1.766 6.689 1.00 0.00 C ATOM 160 SG CYS A 74 4.141 -1.036 5.499 1.00 0.00 S ATOM 0 H CYS A 74 5.086 -3.207 4.645 1.00 0.00 H new ATOM 0 HA CYS A 74 6.064 -3.671 7.351 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.093 -1.375 7.683 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.319 -1.452 6.434 1.00 0.00 H new ATOM 165 N SER A 75 3.008 -4.108 6.442 1.00 0.00 N ATOM 166 CA SER A 75 1.636 -4.440 6.813 1.00 0.00 C ATOM 167 C SER A 75 0.912 -3.205 7.359 1.00 0.00 C ATOM 168 O SER A 75 -0.022 -3.316 8.155 1.00 0.00 O ATOM 169 CB SER A 75 1.597 -5.584 7.833 1.00 0.00 C ATOM 170 OG SER A 75 2.760 -6.398 7.741 1.00 0.00 O ATOM 0 H SER A 75 3.198 -4.201 5.444 1.00 0.00 H new ATOM 0 HA SER A 75 1.119 -4.776 5.915 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.516 -5.174 8.840 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.709 -6.194 7.665 1.00 0.00 H new ATOM 0 HG SER A 75 2.709 -7.118 8.404 1.00 0.00 H new ATOM 176 N ASN A 76 1.356 -2.029 6.925 1.00 0.00 N ATOM 177 CA ASN A 76 0.706 -0.781 7.299 1.00 0.00 C ATOM 178 C ASN A 76 -0.214 -0.320 6.175 1.00 0.00 C ATOM 179 O ASN A 76 0.071 -0.535 4.993 1.00 0.00 O ATOM 180 CB ASN A 76 1.755 0.295 7.643 1.00 0.00 C ATOM 181 CG ASN A 76 1.758 1.485 6.693 1.00 0.00 C ATOM 182 OD1 ASN A 76 1.024 2.455 6.887 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.595 1.427 5.672 1.00 0.00 N ATOM 0 H ASN A 76 2.164 -1.916 6.313 1.00 0.00 H new ATOM 0 HA ASN A 76 0.101 -0.947 8.191 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.574 0.653 8.656 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.744 -0.163 7.639 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.649 2.203 5.012 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.187 0.607 5.544 1.00 0.00 H new ATOM 190 N VAL A 77 -1.329 0.287 6.545 1.00 0.00 N ATOM 191 CA VAL A 77 -2.292 0.763 5.569 1.00 0.00 C ATOM 192 C VAL A 77 -1.923 2.164 5.099 1.00 0.00 C ATOM 193 O VAL A 77 -1.876 3.107 5.891 1.00 0.00 O ATOM 194 CB VAL A 77 -3.724 0.764 6.138 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.730 1.198 5.081 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.076 -0.612 6.684 1.00 0.00 C ATOM 0 H VAL A 77 -1.589 0.462 7.516 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.265 0.078 4.722 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.767 1.483 6.956 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.733 1.190 5.508 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.488 2.205 4.741 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.690 0.510 4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.090 -0.597 7.083 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.012 -1.349 5.883 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.378 -0.878 7.478 1.00 0.00 H new ATOM 206 N ASN A 78 -1.662 2.287 3.806 1.00 0.00 N ATOM 207 CA ASN A 78 -1.245 3.555 3.221 1.00 0.00 C ATOM 208 C ASN A 78 -2.466 4.369 2.802 1.00 0.00 C ATOM 209 O ASN A 78 -3.493 4.348 3.481 1.00 0.00 O ATOM 210 CB ASN A 78 -0.326 3.306 2.019 1.00 0.00 C ATOM 211 CG ASN A 78 1.141 3.251 2.407 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.731 4.263 2.788 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.741 2.071 2.313 1.00 0.00 N ATOM 0 H ASN A 78 -1.732 1.520 3.138 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.691 4.123 3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.607 2.368 1.540 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.474 4.096 1.283 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.726 1.979 2.561 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.217 1.256 1.993 1.00 0.00 H new ATOM 220 N TRP A 79 -2.362 5.085 1.685 1.00 0.00 N ATOM 221 CA TRP A 79 -3.494 5.829 1.163 1.00 0.00 C ATOM 222 C TRP A 79 -4.553 4.870 0.652 1.00 0.00 C ATOM 223 O TRP A 79 -4.296 3.679 0.476 1.00 0.00 O ATOM 224 CB TRP A 79 -3.059 6.744 0.017 1.00 0.00 C ATOM 225 CG TRP A 79 -2.812 8.161 0.425 1.00 0.00 C ATOM 226 CD1 TRP A 79 -2.920 8.680 1.678 1.00 0.00 C ATOM 227 CD2 TRP A 79 -2.420 9.243 -0.426 1.00 0.00 C ATOM 228 NE1 TRP A 79 -2.610 10.016 1.663 1.00 0.00 N ATOM 229 CE2 TRP A 79 -2.302 10.387 0.383 1.00 0.00 C ATOM 230 CE3 TRP A 79 -2.155 9.356 -1.795 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -1.932 11.626 -0.130 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -1.787 10.587 -2.301 1.00 0.00 C ATOM 233 CH2 TRP A 79 -1.679 11.707 -1.471 1.00 0.00 C ATOM 0 H TRP A 79 -1.509 5.163 1.131 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.901 6.437 1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.149 6.342 -0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.827 6.729 -0.757 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -3.208 8.121 2.556 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -2.609 10.633 2.475 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.237 8.497 -2.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -1.848 12.493 0.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -1.579 10.686 -3.356 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -1.390 12.656 -1.898 1.00 0.00 H new ATOM 244 N ALA A 80 -5.727 5.403 0.373 1.00 0.00 N ATOM 245 CA ALA A 80 -6.806 4.606 -0.179 1.00 0.00 C ATOM 246 C ALA A 80 -6.538 4.305 -1.643 1.00 0.00 C ATOM 247 O ALA A 80 -7.293 3.584 -2.290 1.00 0.00 O ATOM 248 CB ALA A 80 -8.136 5.327 -0.025 1.00 0.00 C ATOM 0 H ALA A 80 -5.958 6.386 0.520 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.858 3.666 0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.933 4.714 -0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.333 5.505 1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.096 6.280 -0.552 1.00 0.00 H new ATOM 254 N ARG A 81 -5.450 4.860 -2.165 1.00 0.00 N ATOM 255 CA ARG A 81 -5.146 4.721 -3.577 1.00 0.00 C ATOM 256 C ARG A 81 -3.694 5.075 -3.898 1.00 0.00 C ATOM 257 O ARG A 81 -3.389 5.456 -5.024 1.00 0.00 O ATOM 258 CB ARG A 81 -6.066 5.640 -4.378 1.00 0.00 C ATOM 259 CG ARG A 81 -6.177 7.035 -3.773 1.00 0.00 C ATOM 260 CD ARG A 81 -6.184 8.114 -4.850 1.00 0.00 C ATOM 261 NE ARG A 81 -4.836 8.520 -5.243 1.00 0.00 N ATOM 262 CZ ARG A 81 -4.222 8.094 -6.353 1.00 0.00 C ATOM 263 NH1 ARG A 81 -4.864 7.311 -7.220 1.00 0.00 N ATOM 264 NH2 ARG A 81 -2.978 8.476 -6.611 1.00 0.00 N ATOM 0 H ARG A 81 -4.771 5.405 -1.634 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.301 3.676 -3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.693 5.720 -5.399 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -7.059 5.193 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -7.090 7.104 -3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.343 7.205 -3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -6.719 7.746 -5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -6.730 8.984 -4.485 1.00 0.00 H new ATOM 0 HE ARG A 81 -4.333 9.167 -4.635 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -5.829 7.033 -7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -4.391 6.990 -8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -2.490 9.094 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -2.510 8.151 -7.457 1.00 0.00 H new ATOM 278 N ARG A 82 -2.795 4.960 -2.922 1.00 0.00 N ATOM 279 CA ARG A 82 -1.389 5.290 -3.164 1.00 0.00 C ATOM 280 C ARG A 82 -0.791 4.322 -4.178 1.00 0.00 C ATOM 281 O ARG A 82 -1.265 3.199 -4.324 1.00 0.00 O ATOM 282 CB ARG A 82 -0.580 5.256 -1.861 1.00 0.00 C ATOM 283 CG ARG A 82 0.035 6.600 -1.496 1.00 0.00 C ATOM 284 CD ARG A 82 1.398 6.446 -0.838 1.00 0.00 C ATOM 285 NE ARG A 82 2.398 7.322 -1.444 1.00 0.00 N ATOM 286 CZ ARG A 82 3.057 8.272 -0.778 1.00 0.00 C ATOM 287 NH1 ARG A 82 2.836 8.454 0.517 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.932 9.041 -1.410 1.00 0.00 N ATOM 0 H ARG A 82 -3.007 4.648 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.343 6.303 -3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.228 4.929 -1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.214 4.515 -1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 82 0.134 7.209 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.635 7.133 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.315 6.671 0.225 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.726 5.410 -0.920 1.00 0.00 H new ATOM 0 HE ARG A 82 2.605 7.200 -2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 82 2.161 7.867 1.007 1.00 0.00 H new ATOM 0 HH12 ARG A 82 3.341 9.181 1.023 1.00 0.00 H new ATOM 0 HH21 ARG A 82 4.102 8.907 -2.407 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.435 9.767 -0.900 1.00 0.00 H new ATOM 302 N SER A 83 0.228 4.757 -4.890 1.00 0.00 N ATOM 303 CA SER A 83 0.873 3.906 -5.878 1.00 0.00 C ATOM 304 C SER A 83 1.981 3.074 -5.235 1.00 0.00 C ATOM 305 O SER A 83 2.379 2.030 -5.760 1.00 0.00 O ATOM 306 CB SER A 83 1.423 4.764 -7.019 1.00 0.00 C ATOM 307 OG SER A 83 0.671 5.962 -7.164 1.00 0.00 O ATOM 0 H SER A 83 0.629 5.691 -4.806 1.00 0.00 H new ATOM 0 HA SER A 83 0.135 3.215 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.468 5.007 -6.825 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.395 4.198 -7.950 1.00 0.00 H new ATOM 0 HG SER A 83 1.042 6.495 -7.898 1.00 0.00 H new ATOM 313 N GLU A 84 2.466 3.533 -4.092 1.00 0.00 N ATOM 314 CA GLU A 84 3.541 2.856 -3.389 1.00 0.00 C ATOM 315 C GLU A 84 3.399 3.066 -1.885 1.00 0.00 C ATOM 316 O GLU A 84 2.528 3.813 -1.443 1.00 0.00 O ATOM 317 CB GLU A 84 4.899 3.373 -3.879 1.00 0.00 C ATOM 318 CG GLU A 84 5.199 4.809 -3.464 1.00 0.00 C ATOM 319 CD GLU A 84 4.524 5.833 -4.356 1.00 0.00 C ATOM 320 OE1 GLU A 84 4.960 6.001 -5.515 1.00 0.00 O ATOM 321 OE2 GLU A 84 3.555 6.483 -3.902 1.00 0.00 O ATOM 0 H GLU A 84 2.129 4.377 -3.630 1.00 0.00 H new ATOM 0 HA GLU A 84 3.482 1.787 -3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.685 2.722 -3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.932 3.305 -4.966 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.874 4.960 -2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.277 4.970 -3.485 1.00 0.00 H new ATOM 328 N CYS A 85 4.230 2.389 -1.107 1.00 0.00 N ATOM 329 CA CYS A 85 4.238 2.562 0.337 1.00 0.00 C ATOM 330 C CYS A 85 4.984 3.835 0.721 1.00 0.00 C ATOM 331 O CYS A 85 5.909 4.262 0.029 1.00 0.00 O ATOM 332 CB CYS A 85 4.894 1.353 1.014 1.00 0.00 C ATOM 333 SG CYS A 85 4.917 1.413 2.840 1.00 0.00 S ATOM 0 H CYS A 85 4.910 1.712 -1.454 1.00 0.00 H new ATOM 0 HA CYS A 85 3.205 2.644 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.369 0.451 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.919 1.266 0.655 1.00 0.00 H new ATOM 338 N ASN A 86 4.576 4.438 1.823 1.00 0.00 N ATOM 339 CA ASN A 86 5.281 5.589 2.359 1.00 0.00 C ATOM 340 C ASN A 86 6.410 5.130 3.280 1.00 0.00 C ATOM 341 O ASN A 86 7.380 5.856 3.505 1.00 0.00 O ATOM 342 CB ASN A 86 4.311 6.514 3.109 1.00 0.00 C ATOM 343 CG ASN A 86 4.373 6.354 4.619 1.00 0.00 C ATOM 344 OD1 ASN A 86 3.686 5.509 5.199 1.00 0.00 O ATOM 345 ND2 ASN A 86 5.189 7.170 5.261 1.00 0.00 N ATOM 0 H ASN A 86 3.761 4.150 2.364 1.00 0.00 H new ATOM 0 HA ASN A 86 5.714 6.151 1.532 1.00 0.00 H new ATOM 0 HB2 ASN A 86 4.534 7.549 2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.294 6.314 2.771 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.269 7.116 6.276 1.00 0.00 H new ATOM 0 HD22 ASN A 86 5.739 7.854 4.741 1.00 0.00 H new ATOM 352 N MET A 87 6.287 3.909 3.788 1.00 0.00 N ATOM 353 CA MET A 87 7.243 3.374 4.748 1.00 0.00 C ATOM 354 C MET A 87 8.342 2.593 4.042 1.00 0.00 C ATOM 355 O MET A 87 9.527 2.854 4.243 1.00 0.00 O ATOM 356 CB MET A 87 6.532 2.474 5.761 1.00 0.00 C ATOM 357 CG MET A 87 6.772 2.881 7.204 1.00 0.00 C ATOM 358 SD MET A 87 6.344 1.578 8.373 1.00 0.00 S ATOM 359 CE MET A 87 4.893 2.284 9.148 1.00 0.00 C ATOM 0 H MET A 87 5.530 3.269 3.549 1.00 0.00 H new ATOM 0 HA MET A 87 7.699 4.213 5.275 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.461 2.490 5.560 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.867 1.446 5.621 1.00 0.00 H new ATOM 0 HG2 MET A 87 7.821 3.149 7.332 1.00 0.00 H new ATOM 0 HG3 MET A 87 6.186 3.772 7.428 1.00 0.00 H new ATOM 0 HE1 MET A 87 4.509 1.593 9.899 1.00 0.00 H new ATOM 0 HE2 MET A 87 5.158 3.228 9.625 1.00 0.00 H new ATOM 0 HE3 MET A 87 4.127 2.461 8.393 1.00 0.00 H new ATOM 369 N CYS A 88 7.943 1.650 3.202 1.00 0.00 N ATOM 370 CA CYS A 88 8.895 0.795 2.506 1.00 0.00 C ATOM 371 C CYS A 88 9.068 1.220 1.053 1.00 0.00 C ATOM 372 O CYS A 88 10.049 0.853 0.406 1.00 0.00 O ATOM 373 CB CYS A 88 8.427 -0.655 2.570 1.00 0.00 C ATOM 374 SG CYS A 88 7.482 -1.053 4.071 1.00 0.00 S ATOM 0 H CYS A 88 6.965 1.457 2.985 1.00 0.00 H new ATOM 0 HA CYS A 88 9.861 0.892 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.811 -0.867 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.296 -1.311 2.514 1.00 0.00 H new ATOM 379 N ASN A 89 8.099 1.988 0.558 1.00 0.00 N ATOM 380 CA ASN A 89 8.101 2.483 -0.820 1.00 0.00 C ATOM 381 C ASN A 89 7.825 1.357 -1.813 1.00 0.00 C ATOM 382 O ASN A 89 8.177 1.447 -2.988 1.00 0.00 O ATOM 383 CB ASN A 89 9.422 3.184 -1.155 1.00 0.00 C ATOM 384 CG ASN A 89 9.246 4.328 -2.136 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.980 4.436 -3.120 1.00 0.00 O ATOM 386 ND2 ASN A 89 8.276 5.191 -1.873 1.00 0.00 N ATOM 0 H ASN A 89 7.288 2.286 1.101 1.00 0.00 H new ATOM 0 HA ASN A 89 7.297 3.214 -0.905 1.00 0.00 H new ATOM 0 HB2 ASN A 89 9.870 3.564 -0.237 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.119 2.457 -1.572 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.114 5.982 -2.496 1.00 0.00 H new ATOM 0 HD22 ASN A 89 7.691 5.065 -1.047 1.00 0.00 H new ATOM 393 N THR A 90 7.200 0.293 -1.323 1.00 0.00 N ATOM 394 CA THR A 90 6.787 -0.824 -2.158 1.00 0.00 C ATOM 395 C THR A 90 5.637 -0.429 -3.079 1.00 0.00 C ATOM 396 O THR A 90 4.592 0.020 -2.612 1.00 0.00 O ATOM 397 CB THR A 90 6.324 -2.004 -1.285 1.00 0.00 C ATOM 398 OG1 THR A 90 6.780 -1.814 0.060 1.00 0.00 O ATOM 399 CG2 THR A 90 6.845 -3.328 -1.825 1.00 0.00 C ATOM 0 H THR A 90 6.966 0.182 -0.336 1.00 0.00 H new ATOM 0 HA THR A 90 7.649 -1.115 -2.759 1.00 0.00 H new ATOM 0 HB THR A 90 5.235 -2.037 -1.304 1.00 0.00 H new ATOM 0 HG1 THR A 90 6.014 -1.625 0.641 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.501 -4.142 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.473 -3.479 -2.838 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.935 -3.312 -1.837 1.00 0.00 H new ATOM 407 N PRO A 91 5.815 -0.570 -4.398 1.00 0.00 N ATOM 408 CA PRO A 91 4.721 -0.396 -5.347 1.00 0.00 C ATOM 409 C PRO A 91 3.683 -1.491 -5.149 1.00 0.00 C ATOM 410 O PRO A 91 4.052 -2.667 -5.120 1.00 0.00 O ATOM 411 CB PRO A 91 5.389 -0.526 -6.721 1.00 0.00 C ATOM 412 CG PRO A 91 6.854 -0.397 -6.462 1.00 0.00 C ATOM 413 CD PRO A 91 7.077 -0.903 -5.068 1.00 0.00 C ATOM 0 HA PRO A 91 4.202 0.555 -5.228 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.154 -1.485 -7.183 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.040 0.250 -7.403 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.430 -0.977 -7.184 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.176 0.640 -6.556 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.273 -1.975 -5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.929 -0.417 -4.592 1.00 0.00 H new ATOM 421 N LYS A 92 2.404 -1.088 -5.060 1.00 0.00 N ATOM 422 CA LYS A 92 1.276 -1.963 -4.664 1.00 0.00 C ATOM 423 C LYS A 92 1.592 -3.460 -4.769 1.00 0.00 C ATOM 424 O LYS A 92 1.864 -4.113 -3.764 1.00 0.00 O ATOM 425 CB LYS A 92 0.046 -1.633 -5.511 1.00 0.00 C ATOM 426 CG LYS A 92 -1.187 -1.312 -4.684 1.00 0.00 C ATOM 427 CD LYS A 92 -2.380 -0.968 -5.558 1.00 0.00 C ATOM 428 CE LYS A 92 -3.683 -1.036 -4.776 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.832 -0.494 -5.548 1.00 0.00 N ATOM 0 H LYS A 92 2.115 -0.131 -5.263 1.00 0.00 H new ATOM 0 HA LYS A 92 1.083 -1.762 -3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.274 -0.783 -6.154 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.173 -2.477 -6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.433 -2.166 -4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -0.971 -0.476 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.254 0.033 -5.970 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.425 -1.657 -6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.887 -2.071 -4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.576 -0.477 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.698 -0.561 -4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.651 0.502 -5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.952 -1.043 -6.423 1.00 0.00 H new ATOM 443 N TYR A 93 1.548 -3.997 -5.978 1.00 0.00 N ATOM 444 CA TYR A 93 1.959 -5.379 -6.216 1.00 0.00 C ATOM 445 C TYR A 93 2.943 -5.411 -7.369 1.00 0.00 C ATOM 446 O TYR A 93 2.910 -6.313 -8.209 1.00 0.00 O ATOM 447 CB TYR A 93 0.761 -6.276 -6.535 1.00 0.00 C ATOM 448 CG TYR A 93 -0.573 -5.701 -6.126 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.053 -5.869 -4.835 1.00 0.00 C ATOM 450 CD2 TYR A 93 -1.349 -4.997 -7.034 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.275 -5.350 -4.457 1.00 0.00 C ATOM 452 CE2 TYR A 93 -2.572 -4.472 -6.665 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.031 -4.653 -5.377 1.00 0.00 C ATOM 454 OH TYR A 93 -4.249 -4.132 -5.006 1.00 0.00 O ATOM 0 H TYR A 93 1.233 -3.501 -6.811 1.00 0.00 H new ATOM 0 HA TYR A 93 2.427 -5.760 -5.308 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.745 -6.473 -7.607 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.898 -7.236 -6.037 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.461 -6.414 -4.115 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.992 -4.857 -8.044 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.637 -5.488 -3.449 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.166 -3.923 -7.381 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.602 -3.576 -5.732 1.00 0.00 H new ATOM 464 N ALA A 94 3.814 -4.407 -7.390 1.00 0.00 N ATOM 465 CA ALA A 94 4.709 -4.172 -8.515 1.00 0.00 C ATOM 466 C ALA A 94 3.899 -4.008 -9.795 1.00 0.00 C ATOM 467 O ALA A 94 4.260 -4.520 -10.857 1.00 0.00 O ATOM 468 CB ALA A 94 5.739 -5.290 -8.651 1.00 0.00 C ATOM 0 H ALA A 94 3.918 -3.736 -6.629 1.00 0.00 H new ATOM 0 HA ALA A 94 5.261 -3.250 -8.331 1.00 0.00 H new ATOM 0 HB1 ALA A 94 6.391 -5.083 -9.500 1.00 0.00 H new ATOM 0 HB2 ALA A 94 6.336 -5.347 -7.741 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.227 -6.239 -8.809 1.00 0.00 H new ATOM 474 N LYS A 95 2.794 -3.287 -9.671 1.00 0.00 N ATOM 475 CA LYS A 95 1.872 -3.076 -10.773 1.00 0.00 C ATOM 476 C LYS A 95 1.481 -1.610 -10.830 1.00 0.00 C ATOM 477 O LYS A 95 1.239 -1.093 -11.940 1.00 0.00 O ATOM 478 CB LYS A 95 0.621 -3.938 -10.589 1.00 0.00 C ATOM 479 CG LYS A 95 0.796 -5.382 -11.026 1.00 0.00 C ATOM 480 CD LYS A 95 -0.389 -5.864 -11.848 1.00 0.00 C ATOM 481 CE LYS A 95 -0.060 -5.884 -13.331 1.00 0.00 C ATOM 482 NZ LYS A 95 0.597 -7.150 -13.736 1.00 0.00 N ATOM 483 OXT LYS A 95 1.421 -0.979 -9.756 1.00 0.00 O ATOM 0 H LYS A 95 2.513 -2.832 -8.802 1.00 0.00 H new ATOM 0 HA LYS A 95 2.360 -3.361 -11.705 1.00 0.00 H new ATOM 0 HB2 LYS A 95 0.331 -3.920 -9.538 1.00 0.00 H new ATOM 0 HB3 LYS A 95 -0.199 -3.495 -11.154 1.00 0.00 H new ATOM 0 HG2 LYS A 95 1.710 -5.477 -11.613 1.00 0.00 H new ATOM 0 HG3 LYS A 95 0.913 -6.017 -10.148 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -0.677 -6.864 -11.524 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -1.245 -5.213 -11.672 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -0.975 -5.750 -13.907 1.00 0.00 H new ATOM 0 HE3 LYS A 95 0.593 -5.044 -13.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 0.805 -7.123 -14.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 1.484 -7.266 -13.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -0.036 -7.950 -13.533 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.290 -0.726 3.612 1.00 0.00 ZN