USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ -177:sc= -0.268 (180deg=-0.284) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.12 (180deg=-0.474) USER MOD Single : A 6 SER OG : rot 180:sc= -0.245 USER MOD Single : A 9 GLN : amide:sc= -0.07 X(o=-0.07,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0958 K(o=-0.096,f=-0.73) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0276 (180deg=-0.2) USER MOD Single : A 20 MET CE :methyl 154:sc= -0.494 (180deg=-2.32!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.392 X(o=-0.39,f=-0.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.188 0.428 -0.257 1.00 45.13 N ATOM 2 CA ILE A 1 1.909 0.493 -1.523 1.00 12.32 C ATOM 3 C ILE A 1 3.361 0.060 -1.352 1.00 33.21 C ATOM 4 O ILE A 1 3.973 0.303 -0.313 1.00 63.51 O ATOM 5 CB ILE A 1 1.876 1.914 -2.117 1.00 35.21 C ATOM 6 CG1 ILE A 1 2.379 2.931 -1.091 1.00 42.21 C ATOM 7 CG2 ILE A 1 0.467 2.265 -2.572 1.00 33.14 C ATOM 8 CD1 ILE A 1 2.942 4.189 -1.714 1.00 41.51 C ATOM 0 H1 ILE A 1 0.191 0.679 -0.412 1.00 45.13 H new ATOM 0 H2 ILE A 1 1.247 -0.537 0.127 1.00 45.13 H new ATOM 0 H3 ILE A 1 1.612 1.096 0.419 1.00 45.13 H new ATOM 0 HA ILE A 1 1.407 -0.191 -2.207 1.00 12.32 H new ATOM 0 HB ILE A 1 2.535 1.945 -2.984 1.00 35.21 H new ATOM 0 HG12 ILE A 1 1.559 3.200 -0.426 1.00 42.21 H new ATOM 0 HG13 ILE A 1 3.148 2.464 -0.476 1.00 42.21 H new ATOM 0 HG21 ILE A 1 0.460 3.272 -2.989 1.00 33.14 H new ATOM 0 HG22 ILE A 1 0.143 1.555 -3.332 1.00 33.14 H new ATOM 0 HG23 ILE A 1 -0.212 2.220 -1.721 1.00 33.14 H new ATOM 0 HD11 ILE A 1 3.279 4.865 -0.928 1.00 41.51 H new ATOM 0 HD12 ILE A 1 3.784 3.931 -2.357 1.00 41.51 H new ATOM 0 HD13 ILE A 1 2.169 4.679 -2.307 1.00 41.51 H new ATOM 20 N ASN A 2 3.906 -0.582 -2.380 1.00 72.12 N ATOM 21 CA ASN A 2 5.287 -1.049 -2.345 1.00 1.34 C ATOM 22 C ASN A 2 6.260 0.121 -2.460 1.00 54.14 C ATOM 23 O ASN A 2 6.463 0.669 -3.544 1.00 71.52 O ATOM 24 CB ASN A 2 5.539 -2.049 -3.474 1.00 75.44 C ATOM 25 CG ASN A 2 5.048 -3.443 -3.132 1.00 42.02 C ATOM 26 OD1 ASN A 2 3.939 -3.831 -3.501 1.00 4.13 O ATOM 27 ND2 ASN A 2 5.875 -4.203 -2.423 1.00 75.44 N ATOM 0 H ASN A 2 3.412 -0.791 -3.248 1.00 72.12 H new ATOM 0 HA ASN A 2 5.452 -1.544 -1.388 1.00 1.34 H new ATOM 0 HB2 ASN A 2 5.041 -1.703 -4.380 1.00 75.44 H new ATOM 0 HB3 ASN A 2 6.606 -2.086 -3.692 1.00 75.44 H new ATOM 0 HD21 ASN A 2 5.600 -5.150 -2.163 1.00 75.44 H new ATOM 0 HD22 ASN A 2 6.785 -3.839 -2.139 1.00 75.44 H new ATOM 34 N VAL A 3 6.859 0.499 -1.336 1.00 11.03 N ATOM 35 CA VAL A 3 7.812 1.602 -1.311 1.00 14.45 C ATOM 36 C VAL A 3 9.146 1.163 -0.719 1.00 62.32 C ATOM 37 O VAL A 3 9.191 0.348 0.203 1.00 45.12 O ATOM 38 CB VAL A 3 7.270 2.793 -0.498 1.00 11.34 C ATOM 39 CG1 VAL A 3 8.279 3.932 -0.481 1.00 75.40 C ATOM 40 CG2 VAL A 3 5.936 3.260 -1.061 1.00 62.13 C ATOM 0 H VAL A 3 6.701 0.058 -0.430 1.00 11.03 H new ATOM 0 HA VAL A 3 7.962 1.914 -2.345 1.00 14.45 H new ATOM 0 HB VAL A 3 7.110 2.466 0.529 1.00 11.34 H new ATOM 0 HG11 VAL A 3 7.879 4.764 0.098 1.00 75.40 H new ATOM 0 HG12 VAL A 3 9.208 3.588 -0.027 1.00 75.40 H new ATOM 0 HG13 VAL A 3 8.474 4.261 -1.502 1.00 75.40 H new ATOM 0 HG21 VAL A 3 5.568 4.102 -0.474 1.00 62.13 H new ATOM 0 HG22 VAL A 3 6.067 3.570 -2.098 1.00 62.13 H new ATOM 0 HG23 VAL A 3 5.216 2.443 -1.015 1.00 62.13 H new ATOM 50 N LYS A 4 10.233 1.708 -1.256 1.00 31.35 N ATOM 51 CA LYS A 4 11.571 1.374 -0.781 1.00 14.21 C ATOM 52 C LYS A 4 11.734 1.745 0.690 1.00 61.52 C ATOM 53 O LYS A 4 10.837 2.331 1.296 1.00 4.42 O ATOM 54 CB LYS A 4 12.627 2.097 -1.620 1.00 73.32 C ATOM 55 CG LYS A 4 13.836 1.238 -1.947 1.00 71.41 C ATOM 56 CD LYS A 4 13.681 0.545 -3.291 1.00 3.41 C ATOM 57 CE LYS A 4 14.830 -0.414 -3.559 1.00 24.40 C ATOM 58 NZ LYS A 4 14.918 -1.479 -2.521 1.00 55.13 N ATOM 0 H LYS A 4 10.213 2.383 -2.020 1.00 31.35 H new ATOM 0 HA LYS A 4 11.708 0.298 -0.884 1.00 14.21 H new ATOM 0 HB2 LYS A 4 12.170 2.436 -2.550 1.00 73.32 H new ATOM 0 HB3 LYS A 4 12.958 2.987 -1.084 1.00 73.32 H new ATOM 0 HG2 LYS A 4 14.732 1.859 -1.958 1.00 71.41 H new ATOM 0 HG3 LYS A 4 13.975 0.491 -1.165 1.00 71.41 H new ATOM 0 HD2 LYS A 4 12.738 -0.000 -3.314 1.00 3.41 H new ATOM 0 HD3 LYS A 4 13.637 1.292 -4.084 1.00 3.41 H new ATOM 0 HE2 LYS A 4 14.699 -0.872 -4.539 1.00 24.40 H new ATOM 0 HE3 LYS A 4 15.767 0.142 -3.589 1.00 24.40 H new ATOM 0 HZ1 LYS A 4 15.491 -2.268 -2.881 1.00 55.13 H new ATOM 0 HZ2 LYS A 4 15.362 -1.092 -1.664 1.00 55.13 H new ATOM 0 HZ3 LYS A 4 13.963 -1.821 -2.292 1.00 55.13 H new ATOM 72 N CYS A 5 12.885 1.399 1.258 1.00 52.43 N ATOM 73 CA CYS A 5 13.167 1.696 2.657 1.00 51.11 C ATOM 74 C CYS A 5 14.420 2.557 2.788 1.00 23.44 C ATOM 75 O CYS A 5 15.358 2.431 2.000 1.00 35.04 O ATOM 76 CB CYS A 5 13.340 0.399 3.450 1.00 14.42 C ATOM 77 SG CYS A 5 12.750 0.496 5.171 1.00 1.41 S ATOM 0 H CYS A 5 13.637 0.913 0.770 1.00 52.43 H new ATOM 0 HA CYS A 5 12.322 2.252 3.063 1.00 51.11 H new ATOM 0 HB2 CYS A 5 12.805 -0.401 2.938 1.00 14.42 H new ATOM 0 HB3 CYS A 5 14.395 0.126 3.454 1.00 14.42 H new ATOM 82 N SER A 6 14.429 3.430 3.790 1.00 50.40 N ATOM 83 CA SER A 6 15.565 4.314 4.023 1.00 10.43 C ATOM 84 C SER A 6 15.325 5.196 5.245 1.00 25.34 C ATOM 85 O SER A 6 14.191 5.353 5.700 1.00 64.42 O ATOM 86 CB SER A 6 15.820 5.187 2.793 1.00 1.30 C ATOM 87 OG SER A 6 16.749 6.218 3.083 1.00 74.14 O ATOM 0 H SER A 6 13.663 3.544 4.453 1.00 50.40 H new ATOM 0 HA SER A 6 16.443 3.695 4.209 1.00 10.43 H new ATOM 0 HB2 SER A 6 16.199 4.571 1.978 1.00 1.30 H new ATOM 0 HB3 SER A 6 14.881 5.624 2.452 1.00 1.30 H new ATOM 0 HG SER A 6 16.896 6.761 2.280 1.00 74.14 H new ATOM 93 N LEU A 7 16.401 5.769 5.773 1.00 23.14 N ATOM 94 CA LEU A 7 16.310 6.635 6.943 1.00 2.35 C ATOM 95 C LEU A 7 15.320 7.771 6.705 1.00 71.44 C ATOM 96 O LEU A 7 14.996 8.116 5.568 1.00 3.21 O ATOM 97 CB LEU A 7 17.686 7.208 7.287 1.00 25.31 C ATOM 98 CG LEU A 7 18.598 6.308 8.122 1.00 65.35 C ATOM 99 CD1 LEU A 7 19.984 6.921 8.247 1.00 43.22 C ATOM 100 CD2 LEU A 7 17.994 6.065 9.497 1.00 64.31 C ATOM 0 H LEU A 7 17.346 5.649 5.409 1.00 23.14 H new ATOM 0 HA LEU A 7 15.953 6.035 7.780 1.00 2.35 H new ATOM 0 HB2 LEU A 7 18.200 7.449 6.357 1.00 25.31 H new ATOM 0 HB3 LEU A 7 17.543 8.145 7.824 1.00 25.31 H new ATOM 0 HG LEU A 7 18.692 5.348 7.614 1.00 65.35 H new ATOM 0 HD11 LEU A 7 20.619 6.267 8.844 1.00 43.22 H new ATOM 0 HD12 LEU A 7 20.419 7.042 7.255 1.00 43.22 H new ATOM 0 HD13 LEU A 7 19.909 7.895 8.731 1.00 43.22 H new ATOM 0 HD21 LEU A 7 18.657 5.423 10.077 1.00 64.31 H new ATOM 0 HD22 LEU A 7 17.868 7.017 10.013 1.00 64.31 H new ATOM 0 HD23 LEU A 7 17.024 5.581 9.388 1.00 64.31 H new ATOM 112 N PRO A 8 14.828 8.367 7.801 1.00 53.25 N ATOM 113 CA PRO A 8 13.869 9.475 7.736 1.00 23.41 C ATOM 114 C PRO A 8 14.499 10.756 7.202 1.00 45.31 C ATOM 115 O PRO A 8 13.796 11.687 6.811 1.00 43.35 O ATOM 116 CB PRO A 8 13.440 9.657 9.194 1.00 52.21 C ATOM 117 CG PRO A 8 14.581 9.131 9.994 1.00 42.31 C ATOM 118 CD PRO A 8 15.169 8.007 9.187 1.00 43.01 C ATOM 0 HA PRO A 8 13.043 9.261 7.058 1.00 23.41 H new ATOM 0 HB2 PRO A 8 13.247 10.705 9.422 1.00 52.21 H new ATOM 0 HB3 PRO A 8 12.522 9.110 9.407 1.00 52.21 H new ATOM 0 HG2 PRO A 8 15.322 9.910 10.176 1.00 42.31 H new ATOM 0 HG3 PRO A 8 14.244 8.777 10.968 1.00 42.31 H new ATOM 0 HD2 PRO A 8 16.247 7.932 9.329 1.00 43.01 H new ATOM 0 HD3 PRO A 8 14.742 7.044 9.469 1.00 43.01 H new ATOM 126 N GLN A 9 15.828 10.796 7.189 1.00 51.24 N ATOM 127 CA GLN A 9 16.552 11.965 6.702 1.00 33.32 C ATOM 128 C GLN A 9 16.526 12.026 5.178 1.00 20.35 C ATOM 129 O GLN A 9 16.609 13.103 4.590 1.00 10.43 O ATOM 130 CB GLN A 9 17.998 11.938 7.199 1.00 2.20 C ATOM 131 CG GLN A 9 18.730 10.646 6.874 1.00 74.21 C ATOM 132 CD GLN A 9 20.237 10.803 6.911 1.00 31.14 C ATOM 133 OE1 GLN A 9 20.886 10.439 7.892 1.00 3.13 O ATOM 134 NE2 GLN A 9 20.803 11.347 5.840 1.00 15.03 N ATOM 0 H GLN A 9 16.425 10.033 7.510 1.00 51.24 H new ATOM 0 HA GLN A 9 16.058 12.855 7.091 1.00 33.32 H new ATOM 0 HB2 GLN A 9 18.541 12.774 6.758 1.00 2.20 H new ATOM 0 HB3 GLN A 9 18.005 12.088 8.279 1.00 2.20 H new ATOM 0 HG2 GLN A 9 18.431 9.875 7.585 1.00 74.21 H new ATOM 0 HG3 GLN A 9 18.429 10.301 5.885 1.00 74.21 H new ATOM 0 HE21 GLN A 9 20.227 11.634 5.049 1.00 15.03 H new ATOM 0 HE22 GLN A 9 21.814 11.477 5.808 1.00 15.03 H new ATOM 143 N GLN A 10 16.411 10.862 4.547 1.00 41.15 N ATOM 144 CA GLN A 10 16.376 10.784 3.091 1.00 53.21 C ATOM 145 C GLN A 10 15.058 10.185 2.610 1.00 64.13 C ATOM 146 O GLN A 10 15.001 9.548 1.557 1.00 5.50 O ATOM 147 CB GLN A 10 17.548 9.948 2.575 1.00 5.43 C ATOM 148 CG GLN A 10 18.860 10.714 2.513 1.00 63.00 C ATOM 149 CD GLN A 10 19.755 10.247 1.382 1.00 41.54 C ATOM 150 OE1 GLN A 10 19.289 9.993 0.271 1.00 41.04 O ATOM 151 NE2 GLN A 10 21.049 10.133 1.659 1.00 73.25 N ATOM 0 H GLN A 10 16.341 9.961 5.020 1.00 41.15 H new ATOM 0 HA GLN A 10 16.460 11.796 2.696 1.00 53.21 H new ATOM 0 HB2 GLN A 10 17.675 9.078 3.219 1.00 5.43 H new ATOM 0 HB3 GLN A 10 17.307 9.575 1.580 1.00 5.43 H new ATOM 0 HG2 GLN A 10 18.651 11.777 2.390 1.00 63.00 H new ATOM 0 HG3 GLN A 10 19.388 10.600 3.460 1.00 63.00 H new ATOM 0 HE21 GLN A 10 21.392 10.354 2.594 1.00 73.25 H new ATOM 0 HE22 GLN A 10 21.700 9.824 0.937 1.00 73.25 H new ATOM 160 N CYS A 11 14.001 10.392 3.387 1.00 31.12 N ATOM 161 CA CYS A 11 12.684 9.872 3.042 1.00 75.23 C ATOM 162 C CYS A 11 11.684 11.008 2.848 1.00 52.31 C ATOM 163 O CYS A 11 10.473 10.808 2.950 1.00 61.53 O ATOM 164 CB CYS A 11 12.186 8.920 4.132 1.00 51.44 C ATOM 165 SG CYS A 11 12.004 7.193 3.584 1.00 72.52 S ATOM 0 H CYS A 11 14.031 10.917 4.261 1.00 31.12 H new ATOM 0 HA CYS A 11 12.772 9.325 2.104 1.00 75.23 H new ATOM 0 HB2 CYS A 11 12.880 8.952 4.972 1.00 51.44 H new ATOM 0 HB3 CYS A 11 11.224 9.277 4.499 1.00 51.44 H new ATOM 170 N ILE A 12 12.199 12.201 2.568 1.00 31.31 N ATOM 171 CA ILE A 12 11.352 13.368 2.359 1.00 52.22 C ATOM 172 C ILE A 12 10.566 13.251 1.057 1.00 2.10 C ATOM 173 O ILE A 12 9.413 13.675 0.974 1.00 22.22 O ATOM 174 CB ILE A 12 12.180 14.667 2.331 1.00 74.44 C ATOM 175 CG1 ILE A 12 12.746 14.966 3.720 1.00 41.30 C ATOM 176 CG2 ILE A 12 11.328 15.827 1.838 1.00 0.22 C ATOM 177 CD1 ILE A 12 13.968 14.144 4.065 1.00 72.32 C ATOM 0 H ILE A 12 13.199 12.384 2.481 1.00 31.31 H new ATOM 0 HA ILE A 12 10.657 13.408 3.198 1.00 52.22 H new ATOM 0 HB ILE A 12 13.013 14.535 1.641 1.00 74.44 H new ATOM 0 HG12 ILE A 12 13.001 16.024 3.779 1.00 41.30 H new ATOM 0 HG13 ILE A 12 11.972 14.783 4.466 1.00 41.30 H new ATOM 0 HG21 ILE A 12 11.927 16.738 1.824 1.00 0.22 H new ATOM 0 HG22 ILE A 12 10.969 15.613 0.831 1.00 0.22 H new ATOM 0 HG23 ILE A 12 10.477 15.963 2.505 1.00 0.22 H new ATOM 0 HD11 ILE A 12 14.315 14.409 5.064 1.00 72.32 H new ATOM 0 HD12 ILE A 12 13.713 13.085 4.039 1.00 72.32 H new ATOM 0 HD13 ILE A 12 14.758 14.345 3.341 1.00 72.32 H new ATOM 189 N LYS A 13 11.197 12.672 0.042 1.00 65.54 N ATOM 190 CA LYS A 13 10.558 12.495 -1.257 1.00 30.53 C ATOM 191 C LYS A 13 9.253 11.718 -1.119 1.00 34.41 C ATOM 192 O LYS A 13 8.175 12.202 -1.465 1.00 34.35 O ATOM 193 CB LYS A 13 11.500 11.764 -2.217 1.00 14.03 C ATOM 194 CG LYS A 13 11.974 12.624 -3.375 1.00 43.11 C ATOM 195 CD LYS A 13 13.115 11.963 -4.130 1.00 23.31 C ATOM 196 CE LYS A 13 13.868 12.964 -4.992 1.00 50.50 C ATOM 197 NZ LYS A 13 14.681 12.292 -6.043 1.00 32.42 N ATOM 0 H LYS A 13 12.152 12.317 0.094 1.00 65.54 H new ATOM 0 HA LYS A 13 10.332 13.482 -1.661 1.00 30.53 H new ATOM 0 HB2 LYS A 13 12.367 11.408 -1.661 1.00 14.03 H new ATOM 0 HB3 LYS A 13 10.992 10.885 -2.613 1.00 14.03 H new ATOM 0 HG2 LYS A 13 11.144 12.808 -4.057 1.00 43.11 H new ATOM 0 HG3 LYS A 13 12.299 13.594 -3.000 1.00 43.11 H new ATOM 0 HD2 LYS A 13 13.803 11.502 -3.421 1.00 23.31 H new ATOM 0 HD3 LYS A 13 12.722 11.164 -4.758 1.00 23.31 H new ATOM 0 HE2 LYS A 13 13.158 13.644 -5.462 1.00 50.50 H new ATOM 0 HE3 LYS A 13 14.519 13.569 -4.361 1.00 50.50 H new ATOM 0 HZ1 LYS A 13 15.178 13.009 -6.609 1.00 32.42 H new ATOM 0 HZ2 LYS A 13 15.376 11.662 -5.594 1.00 32.42 H new ATOM 0 HZ3 LYS A 13 14.057 11.735 -6.661 1.00 32.42 H new ATOM 211 N PRO A 14 9.349 10.484 -0.601 1.00 11.24 N ATOM 212 CA PRO A 14 8.185 9.615 -0.403 1.00 52.43 C ATOM 213 C PRO A 14 7.269 10.117 0.708 1.00 73.12 C ATOM 214 O PRO A 14 6.169 9.598 0.901 1.00 12.12 O ATOM 215 CB PRO A 14 8.807 8.271 -0.017 1.00 51.05 C ATOM 216 CG PRO A 14 10.130 8.621 0.571 1.00 32.15 C ATOM 217 CD PRO A 14 10.602 9.843 -0.167 1.00 15.13 C ATOM 0 HA PRO A 14 7.555 9.569 -1.291 1.00 52.43 H new ATOM 0 HB2 PRO A 14 8.183 7.738 0.701 1.00 51.05 H new ATOM 0 HB3 PRO A 14 8.919 7.622 -0.886 1.00 51.05 H new ATOM 0 HG2 PRO A 14 10.042 8.820 1.639 1.00 32.15 H new ATOM 0 HG3 PRO A 14 10.837 7.799 0.457 1.00 32.15 H new ATOM 0 HD2 PRO A 14 11.188 10.500 0.476 1.00 15.13 H new ATOM 0 HD3 PRO A 14 11.234 9.581 -1.015 1.00 15.13 H new ATOM 225 N CYS A 15 7.729 11.129 1.436 1.00 55.14 N ATOM 226 CA CYS A 15 6.951 11.701 2.528 1.00 51.41 C ATOM 227 C CYS A 15 6.733 13.197 2.315 1.00 30.32 C ATOM 228 O CYS A 15 6.631 13.963 3.273 1.00 15.32 O ATOM 229 CB CYS A 15 7.657 11.463 3.864 1.00 32.31 C ATOM 230 SG CYS A 15 7.838 9.705 4.306 1.00 73.32 S ATOM 0 H CYS A 15 8.637 11.570 1.289 1.00 55.14 H new ATOM 0 HA CYS A 15 5.979 11.208 2.545 1.00 51.41 H new ATOM 0 HB2 CYS A 15 8.645 11.921 3.827 1.00 32.31 H new ATOM 0 HB3 CYS A 15 7.100 11.969 4.652 1.00 32.31 H new ATOM 235 N LYS A 16 6.663 13.605 1.053 1.00 73.12 N ATOM 236 CA LYS A 16 6.455 15.007 0.712 1.00 5.40 C ATOM 237 C LYS A 16 4.968 15.346 0.680 1.00 24.42 C ATOM 238 O LYS A 16 4.531 16.322 1.290 1.00 31.50 O ATOM 239 CB LYS A 16 7.090 15.323 -0.644 1.00 43.32 C ATOM 240 CG LYS A 16 7.418 16.794 -0.834 1.00 44.13 C ATOM 241 CD LYS A 16 7.712 17.116 -2.290 1.00 55.30 C ATOM 242 CE LYS A 16 8.938 16.368 -2.791 1.00 15.14 C ATOM 243 NZ LYS A 16 10.167 16.755 -2.044 1.00 53.45 N ATOM 0 H LYS A 16 6.747 12.984 0.248 1.00 73.12 H new ATOM 0 HA LYS A 16 6.931 15.616 1.481 1.00 5.40 H new ATOM 0 HB2 LYS A 16 8.004 14.739 -0.753 1.00 43.32 H new ATOM 0 HB3 LYS A 16 6.412 15.005 -1.436 1.00 43.32 H new ATOM 0 HG2 LYS A 16 6.582 17.402 -0.488 1.00 44.13 H new ATOM 0 HG3 LYS A 16 8.280 17.058 -0.221 1.00 44.13 H new ATOM 0 HD2 LYS A 16 6.849 16.854 -2.903 1.00 55.30 H new ATOM 0 HD3 LYS A 16 7.868 18.189 -2.402 1.00 55.30 H new ATOM 0 HE2 LYS A 16 8.775 15.295 -2.691 1.00 15.14 H new ATOM 0 HE3 LYS A 16 9.079 16.571 -3.853 1.00 15.14 H new ATOM 0 HZ1 LYS A 16 11.004 16.386 -2.538 1.00 53.45 H new ATOM 0 HZ2 LYS A 16 10.227 17.792 -1.988 1.00 53.45 H new ATOM 0 HZ3 LYS A 16 10.129 16.358 -1.083 1.00 53.45 H new ATOM 257 N ASP A 17 4.197 14.533 -0.033 1.00 33.43 N ATOM 258 CA ASP A 17 2.758 14.744 -0.142 1.00 10.45 C ATOM 259 C ASP A 17 2.101 14.730 1.235 1.00 10.32 C ATOM 260 O ASP A 17 1.158 15.479 1.492 1.00 63.45 O ATOM 261 CB ASP A 17 2.129 13.671 -1.032 1.00 11.35 C ATOM 262 CG ASP A 17 0.727 14.038 -1.477 1.00 72.40 C ATOM 263 OD1 ASP A 17 0.102 14.896 -0.821 1.00 14.22 O ATOM 264 OD2 ASP A 17 0.254 13.465 -2.482 1.00 24.15 O ATOM 0 H ASP A 17 4.544 13.722 -0.544 1.00 33.43 H new ATOM 0 HA ASP A 17 2.592 15.722 -0.594 1.00 10.45 H new ATOM 0 HB2 ASP A 17 2.757 13.517 -1.909 1.00 11.35 H new ATOM 0 HB3 ASP A 17 2.100 12.725 -0.491 1.00 11.35 H new ATOM 269 N ALA A 18 2.605 13.873 2.117 1.00 0.30 N ATOM 270 CA ALA A 18 2.068 13.762 3.468 1.00 51.45 C ATOM 271 C ALA A 18 2.413 14.994 4.298 1.00 23.55 C ATOM 272 O ALA A 18 1.731 15.308 5.273 1.00 44.11 O ATOM 273 CB ALA A 18 2.592 12.504 4.142 1.00 24.34 C ATOM 0 H ALA A 18 3.385 13.245 1.920 1.00 0.30 H new ATOM 0 HA ALA A 18 0.982 13.697 3.397 1.00 51.45 H new ATOM 0 HB1 ALA A 18 2.183 12.434 5.150 1.00 24.34 H new ATOM 0 HB2 ALA A 18 2.289 11.630 3.566 1.00 24.34 H new ATOM 0 HB3 ALA A 18 3.680 12.545 4.194 1.00 24.34 H new ATOM 279 N GLY A 19 3.478 15.687 3.907 1.00 61.14 N ATOM 280 CA GLY A 19 3.896 16.875 4.627 1.00 13.41 C ATOM 281 C GLY A 19 4.579 16.547 5.940 1.00 13.40 C ATOM 282 O GLY A 19 4.667 17.393 6.830 1.00 52.25 O ATOM 0 H GLY A 19 4.059 15.446 3.104 1.00 61.14 H new ATOM 0 HA2 GLY A 19 4.576 17.454 4.002 1.00 13.41 H new ATOM 0 HA3 GLY A 19 3.027 17.504 4.820 1.00 13.41 H new ATOM 286 N MET A 20 5.062 15.315 6.062 1.00 11.43 N ATOM 287 CA MET A 20 5.740 14.878 7.277 1.00 70.10 C ATOM 288 C MET A 20 7.253 15.009 7.132 1.00 31.41 C ATOM 289 O MET A 20 7.786 14.955 6.024 1.00 45.40 O ATOM 290 CB MET A 20 5.370 13.429 7.600 1.00 61.15 C ATOM 291 CG MET A 20 3.874 13.163 7.573 1.00 14.52 C ATOM 292 SD MET A 20 3.004 13.952 8.942 1.00 40.44 S ATOM 293 CE MET A 20 1.559 14.593 8.100 1.00 74.10 C ATOM 0 H MET A 20 4.997 14.602 5.335 1.00 11.43 H new ATOM 0 HA MET A 20 5.414 15.519 8.096 1.00 70.10 H new ATOM 0 HB2 MET A 20 5.861 12.769 6.885 1.00 61.15 H new ATOM 0 HB3 MET A 20 5.758 13.175 8.586 1.00 61.15 H new ATOM 0 HG2 MET A 20 3.462 13.522 6.630 1.00 14.52 H new ATOM 0 HG3 MET A 20 3.699 12.088 7.608 1.00 14.52 H new ATOM 0 HE1 MET A 20 0.736 14.686 8.809 1.00 74.10 H new ATOM 0 HE2 MET A 20 1.788 15.572 7.679 1.00 74.10 H new ATOM 0 HE3 MET A 20 1.272 13.911 7.299 1.00 74.10 H new ATOM 303 N ARG A 21 7.938 15.180 8.258 1.00 60.01 N ATOM 304 CA ARG A 21 9.389 15.320 8.255 1.00 22.24 C ATOM 305 C ARG A 21 10.061 14.023 8.699 1.00 40.52 C ATOM 306 O ARG A 21 10.882 13.458 7.976 1.00 53.34 O ATOM 307 CB ARG A 21 9.814 16.467 9.174 1.00 60.01 C ATOM 308 CG ARG A 21 11.214 16.987 8.891 1.00 11.21 C ATOM 309 CD ARG A 21 11.440 18.351 9.525 1.00 21.20 C ATOM 310 NE ARG A 21 11.247 18.320 10.972 1.00 2.33 N ATOM 311 CZ ARG A 21 11.696 19.263 11.794 1.00 41.04 C ATOM 312 NH1 ARG A 21 12.360 20.305 11.312 1.00 13.13 N ATOM 313 NH2 ARG A 21 11.481 19.165 13.099 1.00 32.32 N ATOM 0 H ARG A 21 7.512 15.225 9.184 1.00 60.01 H new ATOM 0 HA ARG A 21 9.705 15.543 7.236 1.00 22.24 H new ATOM 0 HB2 ARG A 21 9.103 17.287 9.070 1.00 60.01 H new ATOM 0 HB3 ARG A 21 9.763 16.130 10.209 1.00 60.01 H new ATOM 0 HG2 ARG A 21 11.950 16.280 9.274 1.00 11.21 H new ATOM 0 HG3 ARG A 21 11.367 17.055 7.814 1.00 11.21 H new ATOM 0 HD2 ARG A 21 12.451 18.692 9.301 1.00 21.20 H new ATOM 0 HD3 ARG A 21 10.755 19.074 9.083 1.00 21.20 H new ATOM 0 HE ARG A 21 10.740 17.532 11.374 1.00 2.33 H new ATOM 0 HH11 ARG A 21 12.527 20.384 10.309 1.00 13.13 H new ATOM 0 HH12 ARG A 21 12.704 21.028 11.944 1.00 13.13 H new ATOM 0 HH21 ARG A 21 10.970 18.365 13.473 1.00 32.32 H new ATOM 0 HH22 ARG A 21 11.826 19.889 13.729 1.00 32.32 H new ATOM 327 N PHE A 22 9.707 13.558 9.892 1.00 4.13 N ATOM 328 CA PHE A 22 10.277 12.329 10.433 1.00 10.42 C ATOM 329 C PHE A 22 9.841 11.120 9.611 1.00 31.03 C ATOM 330 O PHE A 22 9.092 11.250 8.644 1.00 43.32 O ATOM 331 CB PHE A 22 9.856 12.147 11.893 1.00 65.31 C ATOM 332 CG PHE A 22 10.569 13.068 12.842 1.00 70.33 C ATOM 333 CD1 PHE A 22 10.247 14.414 12.894 1.00 43.31 C ATOM 334 CD2 PHE A 22 11.561 12.587 13.681 1.00 30.31 C ATOM 335 CE1 PHE A 22 10.901 15.264 13.766 1.00 13.51 C ATOM 336 CE2 PHE A 22 12.217 13.432 14.556 1.00 65.14 C ATOM 337 CZ PHE A 22 11.888 14.773 14.597 1.00 31.43 C ATOM 0 H PHE A 22 9.028 14.013 10.503 1.00 4.13 H new ATOM 0 HA PHE A 22 11.363 12.408 10.382 1.00 10.42 H new ATOM 0 HB2 PHE A 22 8.782 12.313 11.976 1.00 65.31 H new ATOM 0 HB3 PHE A 22 10.043 11.115 12.191 1.00 65.31 H new ATOM 0 HD1 PHE A 22 9.476 14.804 12.246 1.00 43.31 H new ATOM 0 HD2 PHE A 22 11.825 11.540 13.651 1.00 30.31 H new ATOM 0 HE1 PHE A 22 10.640 16.312 13.797 1.00 13.51 H new ATOM 0 HE2 PHE A 22 12.986 13.044 15.207 1.00 65.14 H new ATOM 0 HZ PHE A 22 12.402 15.436 15.278 1.00 31.43 H new ATOM 347 N GLY A 23 10.316 9.942 10.005 1.00 42.04 N ATOM 348 CA GLY A 23 9.966 8.726 9.294 1.00 11.10 C ATOM 349 C GLY A 23 10.472 7.480 9.993 1.00 34.12 C ATOM 350 O GLY A 23 11.201 7.566 10.981 1.00 31.45 O ATOM 0 H GLY A 23 10.937 9.808 10.803 1.00 42.04 H new ATOM 0 HA2 GLY A 23 8.882 8.667 9.192 1.00 11.10 H new ATOM 0 HA3 GLY A 23 10.379 8.766 8.286 1.00 11.10 H new ATOM 354 N LYS A 24 10.083 6.317 9.481 1.00 12.11 N ATOM 355 CA LYS A 24 10.500 5.047 10.062 1.00 24.31 C ATOM 356 C LYS A 24 10.677 3.986 8.981 1.00 73.44 C ATOM 357 O LYS A 24 9.752 3.701 8.219 1.00 32.12 O ATOM 358 CB LYS A 24 9.475 4.573 11.094 1.00 33.32 C ATOM 359 CG LYS A 24 9.938 3.376 11.907 1.00 71.02 C ATOM 360 CD LYS A 24 10.765 3.804 13.108 1.00 70.34 C ATOM 361 CE LYS A 24 12.239 3.928 12.753 1.00 31.04 C ATOM 362 NZ LYS A 24 13.117 3.567 13.900 1.00 23.43 N ATOM 0 H LYS A 24 9.479 6.228 8.664 1.00 12.11 H new ATOM 0 HA LYS A 24 11.459 5.200 10.556 1.00 24.31 H new ATOM 0 HB2 LYS A 24 9.247 5.396 11.772 1.00 33.32 H new ATOM 0 HB3 LYS A 24 8.548 4.317 10.581 1.00 33.32 H new ATOM 0 HG2 LYS A 24 9.072 2.807 12.245 1.00 71.02 H new ATOM 0 HG3 LYS A 24 10.528 2.712 11.275 1.00 71.02 H new ATOM 0 HD2 LYS A 24 10.398 4.760 13.482 1.00 70.34 H new ATOM 0 HD3 LYS A 24 10.643 3.079 13.912 1.00 70.34 H new ATOM 0 HE2 LYS A 24 12.464 3.281 11.905 1.00 31.04 H new ATOM 0 HE3 LYS A 24 12.453 4.950 12.440 1.00 31.04 H new ATOM 0 HZ1 LYS A 24 14.113 3.664 13.618 1.00 23.43 H new ATOM 0 HZ2 LYS A 24 12.920 4.201 14.701 1.00 23.43 H new ATOM 0 HZ3 LYS A 24 12.932 2.584 14.183 1.00 23.43 H new ATOM 376 N CYS A 25 11.869 3.402 8.919 1.00 0.24 N ATOM 377 CA CYS A 25 12.167 2.372 7.932 1.00 32.52 C ATOM 378 C CYS A 25 11.963 0.979 8.521 1.00 33.35 C ATOM 379 O CYS A 25 12.621 0.601 9.490 1.00 12.35 O ATOM 380 CB CYS A 25 13.604 2.519 7.428 1.00 32.52 C ATOM 381 SG CYS A 25 14.162 1.150 6.363 1.00 53.22 S ATOM 0 H CYS A 25 12.645 3.625 9.542 1.00 0.24 H new ATOM 0 HA CYS A 25 11.481 2.497 7.094 1.00 32.52 H new ATOM 0 HB2 CYS A 25 13.690 3.454 6.874 1.00 32.52 H new ATOM 0 HB3 CYS A 25 14.273 2.594 8.286 1.00 32.52 H new ATOM 386 N MET A 26 11.047 0.220 7.929 1.00 74.01 N ATOM 387 CA MET A 26 10.757 -1.131 8.394 1.00 31.51 C ATOM 388 C MET A 26 9.891 -1.880 7.386 1.00 50.45 C ATOM 389 O MET A 26 9.195 -1.268 6.577 1.00 51.43 O ATOM 390 CB MET A 26 10.055 -1.087 9.753 1.00 51.44 C ATOM 391 CG MET A 26 10.336 -2.301 10.622 1.00 21.14 C ATOM 392 SD MET A 26 12.010 -2.303 11.293 1.00 40.24 S ATOM 393 CE MET A 26 11.674 -2.132 13.044 1.00 72.34 C ATOM 0 H MET A 26 10.493 0.518 7.126 1.00 74.01 H new ATOM 0 HA MET A 26 11.703 -1.662 8.499 1.00 31.51 H new ATOM 0 HB2 MET A 26 10.368 -0.189 10.286 1.00 51.44 H new ATOM 0 HB3 MET A 26 8.980 -1.005 9.595 1.00 51.44 H new ATOM 0 HG2 MET A 26 9.620 -2.329 11.443 1.00 21.14 H new ATOM 0 HG3 MET A 26 10.183 -3.206 10.035 1.00 21.14 H new ATOM 0 HE1 MET A 26 12.614 -2.117 13.595 1.00 72.34 H new ATOM 0 HE2 MET A 26 11.135 -1.202 13.222 1.00 72.34 H new ATOM 0 HE3 MET A 26 11.068 -2.973 13.382 1.00 72.34 H new ATOM 403 N ASN A 27 9.940 -3.207 7.440 1.00 52.32 N ATOM 404 CA ASN A 27 9.160 -4.038 6.530 1.00 60.11 C ATOM 405 C ASN A 27 9.393 -3.625 5.080 1.00 5.50 C ATOM 406 O ASN A 27 8.460 -3.572 4.279 1.00 34.14 O ATOM 407 CB ASN A 27 7.671 -3.940 6.866 1.00 33.44 C ATOM 408 CG ASN A 27 6.855 -5.034 6.204 1.00 24.43 C ATOM 409 OD1 ASN A 27 6.302 -4.842 5.122 1.00 75.32 O ATOM 410 ND2 ASN A 27 6.778 -6.190 6.854 1.00 43.00 N ATOM 0 H ASN A 27 10.511 -3.730 8.104 1.00 52.32 H new ATOM 0 HA ASN A 27 9.486 -5.071 6.652 1.00 60.11 H new ATOM 0 HB2 ASN A 27 7.541 -3.997 7.947 1.00 33.44 H new ATOM 0 HB3 ASN A 27 7.293 -2.967 6.550 1.00 33.44 H new ATOM 0 HD21 ASN A 27 6.244 -6.963 6.458 1.00 43.00 H new ATOM 0 HD22 ASN A 27 7.253 -6.304 7.749 1.00 43.00 H new ATOM 417 N LYS A 28 10.646 -3.332 4.748 1.00 4.05 N ATOM 418 CA LYS A 28 11.005 -2.925 3.395 1.00 1.21 C ATOM 419 C LYS A 28 10.121 -1.776 2.920 1.00 31.22 C ATOM 420 O LYS A 28 9.833 -1.652 1.730 1.00 50.24 O ATOM 421 CB LYS A 28 10.881 -4.109 2.434 1.00 34.32 C ATOM 422 CG LYS A 28 11.549 -5.376 2.940 1.00 44.20 C ATOM 423 CD LYS A 28 11.748 -6.386 1.823 1.00 73.15 C ATOM 424 CE LYS A 28 12.750 -7.461 2.214 1.00 32.14 C ATOM 425 NZ LYS A 28 12.114 -8.550 3.006 1.00 73.42 N ATOM 0 H LYS A 28 11.431 -3.369 5.399 1.00 4.05 H new ATOM 0 HA LYS A 28 12.040 -2.583 3.408 1.00 1.21 H new ATOM 0 HB2 LYS A 28 9.825 -4.312 2.255 1.00 34.32 H new ATOM 0 HB3 LYS A 28 11.320 -3.835 1.475 1.00 34.32 H new ATOM 0 HG2 LYS A 28 12.513 -5.128 3.383 1.00 44.20 H new ATOM 0 HG3 LYS A 28 10.941 -5.819 3.728 1.00 44.20 H new ATOM 0 HD2 LYS A 28 10.793 -6.850 1.577 1.00 73.15 H new ATOM 0 HD3 LYS A 28 12.094 -5.874 0.926 1.00 73.15 H new ATOM 0 HE2 LYS A 28 13.201 -7.881 1.315 1.00 32.14 H new ATOM 0 HE3 LYS A 28 13.556 -7.012 2.795 1.00 32.14 H new ATOM 0 HZ1 LYS A 28 12.830 -9.263 3.253 1.00 73.42 H new ATOM 0 HZ2 LYS A 28 11.706 -8.153 3.876 1.00 73.42 H new ATOM 0 HZ3 LYS A 28 11.362 -8.995 2.442 1.00 73.42 H new ATOM 439 N LYS A 29 9.694 -0.938 3.858 1.00 13.41 N ATOM 440 CA LYS A 29 8.845 0.203 3.536 1.00 54.11 C ATOM 441 C LYS A 29 9.236 1.424 4.363 1.00 63.33 C ATOM 442 O LYS A 29 9.777 1.294 5.461 1.00 4.52 O ATOM 443 CB LYS A 29 7.375 -0.143 3.783 1.00 34.23 C ATOM 444 CG LYS A 29 6.762 -1.009 2.696 1.00 42.54 C ATOM 445 CD LYS A 29 5.305 -1.323 2.988 1.00 74.12 C ATOM 446 CE LYS A 29 4.780 -2.425 2.080 1.00 35.25 C ATOM 447 NZ LYS A 29 3.657 -3.175 2.710 1.00 3.53 N ATOM 0 H LYS A 29 9.922 -1.027 4.848 1.00 13.41 H new ATOM 0 HA LYS A 29 8.984 0.441 2.481 1.00 54.11 H new ATOM 0 HB2 LYS A 29 7.288 -0.659 4.739 1.00 34.23 H new ATOM 0 HB3 LYS A 29 6.802 0.781 3.866 1.00 34.23 H new ATOM 0 HG2 LYS A 29 6.840 -0.499 1.736 1.00 42.54 H new ATOM 0 HG3 LYS A 29 7.325 -1.938 2.609 1.00 42.54 H new ATOM 0 HD2 LYS A 29 5.199 -1.627 4.029 1.00 74.12 H new ATOM 0 HD3 LYS A 29 4.704 -0.423 2.855 1.00 74.12 H new ATOM 0 HE2 LYS A 29 4.444 -1.991 1.139 1.00 35.25 H new ATOM 0 HE3 LYS A 29 5.589 -3.115 1.841 1.00 35.25 H new ATOM 0 HZ1 LYS A 29 3.327 -3.917 2.060 1.00 3.53 H new ATOM 0 HZ2 LYS A 29 3.984 -3.611 3.596 1.00 3.53 H new ATOM 0 HZ3 LYS A 29 2.875 -2.521 2.915 1.00 3.53 H new ATOM 461 N CYS A 30 8.959 2.608 3.829 1.00 55.34 N ATOM 462 CA CYS A 30 9.281 3.852 4.517 1.00 54.41 C ATOM 463 C CYS A 30 8.019 4.511 5.068 1.00 4.40 C ATOM 464 O CYS A 30 7.082 4.801 4.324 1.00 21.21 O ATOM 465 CB CYS A 30 9.998 4.814 3.568 1.00 64.15 C ATOM 466 SG CYS A 30 10.273 6.476 4.260 1.00 10.13 S ATOM 0 H CYS A 30 8.512 2.732 2.921 1.00 55.34 H new ATOM 0 HA CYS A 30 9.941 3.616 5.351 1.00 54.41 H new ATOM 0 HB2 CYS A 30 10.960 4.384 3.291 1.00 64.15 H new ATOM 0 HB3 CYS A 30 9.414 4.906 2.652 1.00 64.15 H new ATOM 471 N ARG A 31 8.004 4.746 6.376 1.00 22.31 N ATOM 472 CA ARG A 31 6.859 5.369 7.027 1.00 14.44 C ATOM 473 C ARG A 31 7.102 6.860 7.245 1.00 51.03 C ATOM 474 O ARG A 31 8.233 7.288 7.475 1.00 1.35 O ATOM 475 CB ARG A 31 6.573 4.688 8.367 1.00 71.22 C ATOM 476 CG ARG A 31 5.573 5.439 9.231 1.00 24.33 C ATOM 477 CD ARG A 31 5.004 4.549 10.325 1.00 30.12 C ATOM 478 NE ARG A 31 4.187 3.468 9.781 1.00 34.22 N ATOM 479 CZ ARG A 31 3.655 2.503 10.524 1.00 50.30 C ATOM 480 NH1 ARG A 31 3.853 2.486 11.835 1.00 63.12 N ATOM 481 NH2 ARG A 31 2.923 1.554 9.956 1.00 74.13 N ATOM 0 H ARG A 31 8.772 4.514 7.005 1.00 22.31 H new ATOM 0 HA ARG A 31 5.994 5.250 6.375 1.00 14.44 H new ATOM 0 HB2 ARG A 31 6.196 3.682 8.181 1.00 71.22 H new ATOM 0 HB3 ARG A 31 7.508 4.581 8.917 1.00 71.22 H new ATOM 0 HG2 ARG A 31 6.058 6.306 9.681 1.00 24.33 H new ATOM 0 HG3 ARG A 31 4.762 5.815 8.608 1.00 24.33 H new ATOM 0 HD2 ARG A 31 5.821 4.127 10.910 1.00 30.12 H new ATOM 0 HD3 ARG A 31 4.402 5.151 11.006 1.00 30.12 H new ATOM 0 HE ARG A 31 4.015 3.453 8.776 1.00 34.22 H new ATOM 0 HH11 ARG A 31 4.415 3.215 12.275 1.00 63.12 H new ATOM 0 HH12 ARG A 31 3.444 1.744 12.403 1.00 63.12 H new ATOM 0 HH21 ARG A 31 2.768 1.564 8.948 1.00 74.13 H new ATOM 0 HH22 ARG A 31 2.515 0.814 10.527 1.00 74.13 H new ATOM 495 N CYS A 32 6.033 7.646 7.169 1.00 60.12 N ATOM 496 CA CYS A 32 6.129 9.088 7.356 1.00 41.51 C ATOM 497 C CYS A 32 5.543 9.502 8.703 1.00 43.52 C ATOM 498 O CYS A 32 4.425 9.121 9.049 1.00 40.00 O ATOM 499 CB CYS A 32 5.403 9.820 6.225 1.00 21.12 C ATOM 500 SG CYS A 32 5.812 9.206 4.560 1.00 74.25 S ATOM 0 H CYS A 32 5.090 7.308 6.979 1.00 60.12 H new ATOM 0 HA CYS A 32 7.184 9.362 7.339 1.00 41.51 H new ATOM 0 HB2 CYS A 32 4.328 9.730 6.380 1.00 21.12 H new ATOM 0 HB3 CYS A 32 5.645 10.881 6.279 1.00 21.12 H new