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+ 139:sc= -0.0749 (180deg=-0.281) USER MOD Single : A 2 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.14) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -109:sc= -0.205 (180deg=-2.58!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) 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 X(o=0,f=-0.29) USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.146 (180deg=-0.573) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 0.438 (180deg=0.267) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.157 0.476 0.119 1.00 2.04 N ATOM 2 CA ILE A 1 1.867 0.573 -1.150 1.00 24.32 C ATOM 3 C ILE A 1 3.307 0.090 -1.012 1.00 63.11 C ATOM 4 O ILE A 1 3.983 0.392 -0.029 1.00 54.22 O ATOM 5 CB ILE A 1 1.871 2.017 -1.684 1.00 50.04 C ATOM 6 CG1 ILE A 1 2.316 2.988 -0.589 1.00 53.30 C ATOM 7 CG2 ILE A 1 0.492 2.393 -2.205 1.00 34.42 C ATOM 8 CD1 ILE A 1 2.994 4.231 -1.122 1.00 72.12 C ATOM 0 H1 ILE A 1 0.564 1.320 0.251 1.00 2.04 H new ATOM 0 H2 ILE A 1 0.556 -0.372 0.116 1.00 2.04 H new ATOM 0 H3 ILE A 1 1.844 0.411 0.897 1.00 2.04 H new ATOM 0 HA ILE A 1 1.338 -0.066 -1.857 1.00 24.32 H new ATOM 0 HB ILE A 1 2.580 2.081 -2.510 1.00 50.04 H new ATOM 0 HG12 ILE A 1 1.447 3.282 -0.000 1.00 53.30 H new ATOM 0 HG13 ILE A 1 2.999 2.473 0.086 1.00 53.30 H new ATOM 0 HG21 ILE A 1 0.511 3.417 -2.579 1.00 34.42 H new ATOM 0 HG22 ILE A 1 0.211 1.717 -3.012 1.00 34.42 H new ATOM 0 HG23 ILE A 1 -0.236 2.315 -1.397 1.00 34.42 H new ATOM 0 HD11 ILE A 1 3.282 4.873 -0.290 1.00 72.12 H new ATOM 0 HD12 ILE A 1 3.882 3.947 -1.686 1.00 72.12 H new ATOM 0 HD13 ILE A 1 2.306 4.769 -1.774 1.00 72.12 H new ATOM 20 N ASN A 2 3.771 -0.661 -2.006 1.00 25.03 N ATOM 21 CA ASN A 2 5.132 -1.185 -1.996 1.00 45.03 C ATOM 22 C ASN A 2 6.145 -0.074 -2.256 1.00 0.43 C ATOM 23 O ASN A 2 6.319 0.370 -3.391 1.00 14.53 O ATOM 24 CB ASN A 2 5.285 -2.285 -3.049 1.00 10.03 C ATOM 25 CG ASN A 2 4.071 -3.191 -3.118 1.00 22.43 C ATOM 26 OD1 ASN A 2 3.279 -3.116 -4.057 1.00 71.10 O ATOM 27 ND2 ASN A 2 3.920 -4.054 -2.120 1.00 20.52 N ATOM 0 H ASN A 2 3.225 -0.920 -2.828 1.00 25.03 H new ATOM 0 HA ASN A 2 5.325 -1.605 -1.009 1.00 45.03 H new ATOM 0 HB2 ASN A 2 5.451 -1.829 -4.025 1.00 10.03 H new ATOM 0 HB3 ASN A 2 6.168 -2.882 -2.821 1.00 10.03 H new ATOM 0 HD21 ASN A 2 3.122 -4.690 -2.112 1.00 20.52 H new ATOM 0 HD22 ASN A 2 4.602 -4.081 -1.362 1.00 20.52 H new ATOM 34 N VAL A 3 6.812 0.371 -1.195 1.00 51.33 N ATOM 35 CA VAL A 3 7.809 1.429 -1.308 1.00 13.43 C ATOM 36 C VAL A 3 9.121 1.021 -0.648 1.00 32.31 C ATOM 37 O VAL A 3 9.128 0.334 0.374 1.00 15.54 O ATOM 38 CB VAL A 3 7.311 2.739 -0.668 1.00 43.31 C ATOM 39 CG1 VAL A 3 8.373 3.823 -0.775 1.00 42.04 C ATOM 40 CG2 VAL A 3 6.011 3.189 -1.318 1.00 23.12 C ATOM 0 H VAL A 3 6.680 0.015 -0.248 1.00 51.33 H new ATOM 0 HA VAL A 3 7.977 1.593 -2.372 1.00 13.43 H new ATOM 0 HB VAL A 3 7.118 2.556 0.389 1.00 43.31 H new ATOM 0 HG11 VAL A 3 8.003 4.741 -0.318 1.00 42.04 H new ATOM 0 HG12 VAL A 3 9.277 3.499 -0.259 1.00 42.04 H new ATOM 0 HG13 VAL A 3 8.601 4.007 -1.825 1.00 42.04 H new ATOM 0 HG21 VAL A 3 5.674 4.116 -0.854 1.00 23.12 H new ATOM 0 HG22 VAL A 3 6.175 3.355 -2.383 1.00 23.12 H new ATOM 0 HG23 VAL A 3 5.252 2.419 -1.184 1.00 23.12 H new ATOM 50 N LYS A 4 10.232 1.447 -1.239 1.00 12.21 N ATOM 51 CA LYS A 4 11.552 1.128 -0.709 1.00 0.04 C ATOM 52 C LYS A 4 11.670 1.554 0.751 1.00 14.32 C ATOM 53 O LYS A 4 10.756 2.166 1.306 1.00 51.04 O ATOM 54 CB LYS A 4 12.638 1.814 -1.540 1.00 51.24 C ATOM 55 CG LYS A 4 12.552 3.331 -1.520 1.00 64.41 C ATOM 56 CD LYS A 4 13.700 3.964 -2.288 1.00 43.11 C ATOM 57 CE LYS A 4 13.437 5.435 -2.572 1.00 14.15 C ATOM 58 NZ LYS A 4 13.699 6.286 -1.378 1.00 23.33 N ATOM 0 H LYS A 4 10.244 2.015 -2.086 1.00 12.21 H new ATOM 0 HA LYS A 4 11.687 0.048 -0.766 1.00 0.04 H new ATOM 0 HB2 LYS A 4 13.616 1.509 -1.167 1.00 51.24 H new ATOM 0 HB3 LYS A 4 12.568 1.468 -2.571 1.00 51.24 H new ATOM 0 HG2 LYS A 4 11.604 3.648 -1.954 1.00 64.41 H new ATOM 0 HG3 LYS A 4 12.565 3.684 -0.489 1.00 64.41 H new ATOM 0 HD2 LYS A 4 14.622 3.862 -1.716 1.00 43.11 H new ATOM 0 HD3 LYS A 4 13.848 3.432 -3.228 1.00 43.11 H new ATOM 0 HE2 LYS A 4 14.068 5.764 -3.398 1.00 14.15 H new ATOM 0 HE3 LYS A 4 12.402 5.564 -2.890 1.00 14.15 H new ATOM 0 HZ1 LYS A 4 13.508 7.281 -1.612 1.00 23.33 H new ATOM 0 HZ2 LYS A 4 13.079 5.989 -0.597 1.00 23.33 H new ATOM 0 HZ3 LYS A 4 14.693 6.183 -1.089 1.00 23.33 H new ATOM 72 N CYS A 5 12.800 1.229 1.369 1.00 64.24 N ATOM 73 CA CYS A 5 13.039 1.579 2.764 1.00 74.43 C ATOM 74 C CYS A 5 14.289 2.443 2.902 1.00 34.10 C ATOM 75 O CYS A 5 15.262 2.267 2.169 1.00 53.01 O ATOM 76 CB CYS A 5 13.184 0.313 3.611 1.00 51.00 C ATOM 77 SG CYS A 5 12.490 0.458 5.289 1.00 74.20 S ATOM 0 H CYS A 5 13.566 0.723 0.925 1.00 64.24 H new ATOM 0 HA CYS A 5 12.183 2.151 3.121 1.00 74.43 H new ATOM 0 HB2 CYS A 5 12.694 -0.514 3.097 1.00 51.00 H new ATOM 0 HB3 CYS A 5 14.241 0.059 3.687 1.00 51.00 H new ATOM 82 N SER A 6 14.254 3.377 3.847 1.00 22.44 N ATOM 83 CA SER A 6 15.382 4.271 4.080 1.00 23.21 C ATOM 84 C SER A 6 15.158 5.114 5.331 1.00 13.34 C ATOM 85 O SER A 6 14.032 5.240 5.816 1.00 42.53 O ATOM 86 CB SER A 6 15.597 5.181 2.869 1.00 0.04 C ATOM 87 OG SER A 6 14.404 5.866 2.528 1.00 21.31 O ATOM 0 H SER A 6 13.457 3.534 4.464 1.00 22.44 H new ATOM 0 HA SER A 6 16.273 3.661 4.230 1.00 23.21 H new ATOM 0 HB2 SER A 6 16.385 5.902 3.087 1.00 0.04 H new ATOM 0 HB3 SER A 6 15.935 4.587 2.019 1.00 0.04 H new ATOM 0 HG SER A 6 14.568 6.442 1.752 1.00 21.31 H new ATOM 93 N LEU A 7 16.237 5.690 5.850 1.00 15.13 N ATOM 94 CA LEU A 7 16.159 6.523 7.046 1.00 63.42 C ATOM 95 C LEU A 7 15.146 7.648 6.861 1.00 32.54 C ATOM 96 O LEU A 7 14.790 8.019 5.743 1.00 62.33 O ATOM 97 CB LEU A 7 17.534 7.108 7.373 1.00 21.13 C ATOM 98 CG LEU A 7 18.480 6.200 8.161 1.00 53.42 C ATOM 99 CD1 LEU A 7 19.858 6.833 8.271 1.00 1.34 C ATOM 100 CD2 LEU A 7 17.912 5.909 9.542 1.00 1.13 C ATOM 0 H LEU A 7 17.176 5.596 5.462 1.00 15.13 H new ATOM 0 HA LEU A 7 15.830 5.896 7.875 1.00 63.42 H new ATOM 0 HB2 LEU A 7 18.022 7.383 6.438 1.00 21.13 H new ATOM 0 HB3 LEU A 7 17.390 8.028 7.940 1.00 21.13 H new ATOM 0 HG LEU A 7 18.578 5.256 7.625 1.00 53.42 H new ATOM 0 HD11 LEU A 7 20.518 6.173 8.835 1.00 1.34 H new ATOM 0 HD12 LEU A 7 20.267 6.989 7.273 1.00 1.34 H new ATOM 0 HD13 LEU A 7 19.778 7.791 8.784 1.00 1.34 H new ATOM 0 HD21 LEU A 7 18.598 5.262 10.089 1.00 1.13 H new ATOM 0 HD22 LEU A 7 17.783 6.844 10.087 1.00 1.13 H new ATOM 0 HD23 LEU A 7 16.947 5.412 9.441 1.00 1.13 H new ATOM 112 N PRO A 8 14.670 8.206 7.984 1.00 22.35 N ATOM 113 CA PRO A 8 13.693 9.299 7.973 1.00 61.51 C ATOM 114 C PRO A 8 14.290 10.605 7.460 1.00 22.41 C ATOM 115 O PRO A 8 13.564 11.537 7.119 1.00 15.30 O ATOM 116 CB PRO A 8 13.295 9.434 9.445 1.00 42.12 C ATOM 117 CG PRO A 8 14.463 8.905 10.203 1.00 3.43 C ATOM 118 CD PRO A 8 15.050 7.813 9.352 1.00 11.41 C ATOM 0 HA PRO A 8 12.855 9.090 7.308 1.00 61.51 H new ATOM 0 HB2 PRO A 8 13.091 10.472 9.706 1.00 42.12 H new ATOM 0 HB3 PRO A 8 12.391 8.866 9.664 1.00 42.12 H new ATOM 0 HG2 PRO A 8 15.195 9.691 10.389 1.00 3.43 H new ATOM 0 HG3 PRO A 8 14.155 8.519 11.175 1.00 3.43 H new ATOM 0 HD2 PRO A 8 16.132 7.752 9.467 1.00 11.41 H new ATOM 0 HD3 PRO A 8 14.646 6.836 9.617 1.00 11.41 H new ATOM 126 N GLN A 9 15.617 10.663 7.408 1.00 0.21 N ATOM 127 CA GLN A 9 16.311 11.856 6.937 1.00 74.03 C ATOM 128 C GLN A 9 16.230 11.968 5.418 1.00 63.22 C ATOM 129 O GLN A 9 16.302 13.064 4.863 1.00 73.22 O ATOM 130 CB GLN A 9 17.774 11.830 7.381 1.00 30.14 C ATOM 131 CG GLN A 9 18.530 10.596 6.915 1.00 34.13 C ATOM 132 CD GLN A 9 20.034 10.773 6.981 1.00 33.04 C ATOM 133 OE1 GLN A 9 20.688 11.006 5.965 1.00 63.53 O ATOM 134 NE2 GLN A 9 20.591 10.664 8.182 1.00 73.11 N ATOM 0 H GLN A 9 16.233 9.899 7.686 1.00 0.21 H new ATOM 0 HA GLN A 9 15.822 12.727 7.374 1.00 74.03 H new ATOM 0 HB2 GLN A 9 18.276 12.719 7.000 1.00 30.14 H new ATOM 0 HB3 GLN A 9 17.816 11.882 8.469 1.00 30.14 H new ATOM 0 HG2 GLN A 9 18.241 9.744 7.530 1.00 34.13 H new ATOM 0 HG3 GLN A 9 18.240 10.362 5.891 1.00 34.13 H new ATOM 0 HE21 GLN A 9 20.010 10.470 8.998 1.00 73.11 H new ATOM 0 HE22 GLN A 9 21.599 10.774 8.288 1.00 73.11 H new ATOM 143 N GLN A 10 16.082 10.827 4.752 1.00 31.24 N ATOM 144 CA GLN A 10 15.993 10.798 3.297 1.00 21.33 C ATOM 145 C GLN A 10 14.648 10.238 2.845 1.00 3.41 C ATOM 146 O GLN A 10 14.517 9.735 1.729 1.00 52.52 O ATOM 147 CB GLN A 10 17.131 9.959 2.713 1.00 75.54 C ATOM 148 CG GLN A 10 18.443 10.716 2.587 1.00 73.33 C ATOM 149 CD GLN A 10 19.277 10.246 1.412 1.00 63.43 C ATOM 150 OE1 GLN A 10 18.916 10.459 0.254 1.00 44.50 O ATOM 151 NE2 GLN A 10 20.401 9.601 1.704 1.00 50.14 N ATOM 0 H GLN A 10 16.021 9.911 5.197 1.00 31.24 H new ATOM 0 HA GLN A 10 16.081 11.821 2.932 1.00 21.33 H new ATOM 0 HB2 GLN A 10 17.286 9.083 3.343 1.00 75.54 H new ATOM 0 HB3 GLN A 10 16.835 9.595 1.729 1.00 75.54 H new ATOM 0 HG2 GLN A 10 18.235 11.780 2.477 1.00 73.33 H new ATOM 0 HG3 GLN A 10 19.017 10.596 3.506 1.00 73.33 H new ATOM 0 HE21 GLN A 10 20.662 9.446 2.678 1.00 50.14 H new ATOM 0 HE22 GLN A 10 21.003 9.260 0.954 1.00 50.14 H new ATOM 160 N CYS A 11 13.651 10.329 3.719 1.00 24.10 N ATOM 161 CA CYS A 11 12.316 9.831 3.411 1.00 41.41 C ATOM 162 C CYS A 11 11.358 10.985 3.126 1.00 22.23 C ATOM 163 O CYS A 11 10.141 10.800 3.090 1.00 24.30 O ATOM 164 CB CYS A 11 11.784 8.986 4.570 1.00 50.22 C ATOM 165 SG CYS A 11 10.644 7.660 4.060 1.00 22.55 S ATOM 0 H CYS A 11 13.743 10.743 4.647 1.00 24.10 H new ATOM 0 HA CYS A 11 12.384 9.209 2.518 1.00 41.41 H new ATOM 0 HB2 CYS A 11 12.627 8.542 5.099 1.00 50.22 H new ATOM 0 HB3 CYS A 11 11.272 9.639 5.277 1.00 50.22 H new ATOM 170 N ILE A 12 11.916 12.174 2.925 1.00 21.20 N ATOM 171 CA ILE A 12 11.112 13.356 2.642 1.00 0.24 C ATOM 172 C ILE A 12 10.477 13.271 1.259 1.00 51.33 C ATOM 173 O ILE A 12 9.346 13.712 1.054 1.00 14.12 O ATOM 174 CB ILE A 12 11.953 14.643 2.731 1.00 42.34 C ATOM 175 CG1 ILE A 12 12.375 14.905 4.178 1.00 34.00 C ATOM 176 CG2 ILE A 12 11.171 15.826 2.179 1.00 63.02 C ATOM 177 CD1 ILE A 12 13.551 14.066 4.626 1.00 32.10 C ATOM 0 H ILE A 12 12.921 12.344 2.953 1.00 21.20 H new ATOM 0 HA ILE A 12 10.327 13.392 3.397 1.00 0.24 H new ATOM 0 HB ILE A 12 12.852 14.514 2.129 1.00 42.34 H new ATOM 0 HG12 ILE A 12 12.628 15.959 4.289 1.00 34.00 H new ATOM 0 HG13 ILE A 12 11.528 14.710 4.836 1.00 34.00 H new ATOM 0 HG21 ILE A 12 11.779 16.728 2.249 1.00 63.02 H new ATOM 0 HG22 ILE A 12 10.917 15.639 1.136 1.00 63.02 H new ATOM 0 HG23 ILE A 12 10.256 15.959 2.757 1.00 63.02 H new ATOM 0 HD11 ILE A 12 13.795 14.305 5.661 1.00 32.10 H new ATOM 0 HD12 ILE A 12 13.295 13.009 4.548 1.00 32.10 H new ATOM 0 HD13 ILE A 12 14.412 14.279 3.992 1.00 32.10 H new ATOM 189 N LYS A 13 11.212 12.700 0.311 1.00 74.34 N ATOM 190 CA LYS A 13 10.721 12.553 -1.054 1.00 74.24 C ATOM 191 C LYS A 13 9.398 11.794 -1.078 1.00 33.30 C ATOM 192 O LYS A 13 8.372 12.300 -1.534 1.00 21.31 O ATOM 193 CB LYS A 13 11.755 11.823 -1.915 1.00 12.33 C ATOM 194 CG LYS A 13 12.347 12.685 -3.016 1.00 53.42 C ATOM 195 CD LYS A 13 12.899 11.839 -4.151 1.00 13.00 C ATOM 196 CE LYS A 13 14.385 11.568 -3.972 1.00 74.13 C ATOM 197 NZ LYS A 13 14.825 10.367 -4.736 1.00 1.54 N ATOM 0 H LYS A 13 12.151 12.331 0.463 1.00 74.34 H new ATOM 0 HA LYS A 13 10.556 13.550 -1.463 1.00 74.24 H new ATOM 0 HB2 LYS A 13 12.560 11.463 -1.274 1.00 12.33 H new ATOM 0 HB3 LYS A 13 11.288 10.946 -2.363 1.00 12.33 H new ATOM 0 HG2 LYS A 13 11.583 13.359 -3.402 1.00 53.42 H new ATOM 0 HG3 LYS A 13 13.142 13.307 -2.605 1.00 53.42 H new ATOM 0 HD2 LYS A 13 12.359 10.894 -4.198 1.00 13.00 H new ATOM 0 HD3 LYS A 13 12.733 12.348 -5.100 1.00 13.00 H new ATOM 0 HE2 LYS A 13 14.955 12.437 -4.301 1.00 74.13 H new ATOM 0 HE3 LYS A 13 14.603 11.426 -2.914 1.00 74.13 H new ATOM 0 HZ1 LYS A 13 15.843 10.216 -4.588 1.00 1.54 H new ATOM 0 HZ2 LYS A 13 14.299 9.533 -4.405 1.00 1.54 H new ATOM 0 HZ3 LYS A 13 14.640 10.513 -5.749 1.00 1.54 H new ATOM 211 N PRO A 14 9.419 10.551 -0.574 1.00 73.33 N ATOM 212 CA PRO A 14 8.228 9.697 -0.525 1.00 23.44 C ATOM 213 C PRO A 14 7.200 10.194 0.485 1.00 32.13 C ATOM 214 O PRO A 14 6.078 9.689 0.544 1.00 51.50 O ATOM 215 CB PRO A 14 8.785 8.337 -0.095 1.00 61.13 C ATOM 216 CG PRO A 14 10.038 8.657 0.645 1.00 72.03 C ATOM 217 CD PRO A 14 10.606 9.884 -0.014 1.00 31.31 C ATOM 0 HA PRO A 14 7.702 9.676 -1.479 1.00 23.44 H new ATOM 0 HB2 PRO A 14 8.077 7.802 0.538 1.00 61.13 H new ATOM 0 HB3 PRO A 14 8.986 7.701 -0.957 1.00 61.13 H new ATOM 0 HG2 PRO A 14 9.832 8.840 1.700 1.00 72.03 H new ATOM 0 HG3 PRO A 14 10.743 7.827 0.597 1.00 72.03 H new ATOM 0 HD2 PRO A 14 11.124 10.521 0.702 1.00 31.31 H new ATOM 0 HD3 PRO A 14 11.326 9.626 -0.791 1.00 31.31 H new ATOM 225 N CYS A 15 7.588 11.186 1.279 1.00 44.31 N ATOM 226 CA CYS A 15 6.700 11.752 2.287 1.00 5.50 C ATOM 227 C CYS A 15 6.478 13.242 2.041 1.00 2.12 C ATOM 228 O CYS A 15 6.311 14.020 2.981 1.00 64.11 O ATOM 229 CB CYS A 15 7.280 11.536 3.686 1.00 12.25 C ATOM 230 SG CYS A 15 7.420 9.786 4.171 1.00 73.42 S ATOM 0 H CYS A 15 8.513 11.615 1.244 1.00 44.31 H new ATOM 0 HA CYS A 15 5.739 11.243 2.216 1.00 5.50 H new ATOM 0 HB2 CYS A 15 8.268 11.995 3.733 1.00 12.25 H new ATOM 0 HB3 CYS A 15 6.653 12.054 4.412 1.00 12.25 H new ATOM 235 N LYS A 16 6.477 13.633 0.771 1.00 30.42 N ATOM 236 CA LYS A 16 6.274 15.028 0.400 1.00 72.25 C ATOM 237 C LYS A 16 4.791 15.386 0.421 1.00 44.31 C ATOM 238 O LYS A 16 4.398 16.409 0.983 1.00 64.14 O ATOM 239 CB LYS A 16 6.854 15.296 -0.991 1.00 4.43 C ATOM 240 CG LYS A 16 8.350 15.559 -0.985 1.00 24.02 C ATOM 241 CD LYS A 16 8.733 16.629 -1.994 1.00 32.22 C ATOM 242 CE LYS A 16 10.207 16.990 -1.891 1.00 54.34 C ATOM 243 NZ LYS A 16 11.083 15.893 -2.388 1.00 54.33 N ATOM 0 H LYS A 16 6.615 13.003 -0.019 1.00 30.42 H new ATOM 0 HA LYS A 16 6.791 15.651 1.130 1.00 72.25 H new ATOM 0 HB2 LYS A 16 6.646 14.440 -1.633 1.00 4.43 H new ATOM 0 HB3 LYS A 16 6.344 16.154 -1.429 1.00 4.43 H new ATOM 0 HG2 LYS A 16 8.662 15.870 0.012 1.00 24.02 H new ATOM 0 HG3 LYS A 16 8.883 14.636 -1.212 1.00 24.02 H new ATOM 0 HD2 LYS A 16 8.513 16.276 -3.002 1.00 32.22 H new ATOM 0 HD3 LYS A 16 8.127 17.520 -1.829 1.00 32.22 H new ATOM 0 HE2 LYS A 16 10.400 17.897 -2.465 1.00 54.34 H new ATOM 0 HE3 LYS A 16 10.455 17.211 -0.853 1.00 54.34 H new ATOM 0 HZ1 LYS A 16 11.574 15.450 -1.585 1.00 54.33 H new ATOM 0 HZ2 LYS A 16 10.504 15.180 -2.875 1.00 54.33 H new ATOM 0 HZ3 LYS A 16 11.784 16.282 -3.051 1.00 54.33 H new ATOM 257 N ASP A 17 3.974 14.538 -0.193 1.00 15.13 N ATOM 258 CA ASP A 17 2.534 14.764 -0.242 1.00 13.43 C ATOM 259 C ASP A 17 1.948 14.843 1.165 1.00 52.44 C ATOM 260 O ASP A 17 0.940 15.512 1.391 1.00 75.52 O ATOM 261 CB ASP A 17 1.847 13.649 -1.032 1.00 3.13 C ATOM 262 CG ASP A 17 2.439 13.472 -2.416 1.00 73.13 C ATOM 263 OD1 ASP A 17 2.078 14.255 -3.320 1.00 5.14 O ATOM 264 OD2 ASP A 17 3.261 12.549 -2.597 1.00 2.30 O ATOM 0 H ASP A 17 4.284 13.688 -0.664 1.00 15.13 H new ATOM 0 HA ASP A 17 2.358 15.715 -0.744 1.00 13.43 H new ATOM 0 HB2 ASP A 17 1.931 12.712 -0.481 1.00 3.13 H new ATOM 0 HB3 ASP A 17 0.784 13.872 -1.120 1.00 3.13 H new ATOM 269 N ALA A 18 2.587 14.156 2.106 1.00 75.14 N ATOM 270 CA ALA A 18 2.129 14.149 3.490 1.00 44.03 C ATOM 271 C ALA A 18 2.639 15.373 4.242 1.00 1.43 C ATOM 272 O ALA A 18 2.054 15.788 5.242 1.00 60.30 O ATOM 273 CB ALA A 18 2.578 12.874 4.187 1.00 21.54 C ATOM 0 H ALA A 18 3.423 13.597 1.935 1.00 75.14 H new ATOM 0 HA ALA A 18 1.040 14.184 3.487 1.00 44.03 H new ATOM 0 HB1 ALA A 18 2.229 12.882 5.220 1.00 21.54 H new ATOM 0 HB2 ALA A 18 2.161 12.010 3.670 1.00 21.54 H new ATOM 0 HB3 ALA A 18 3.666 12.815 4.172 1.00 21.54 H new ATOM 279 N GLY A 19 3.735 15.948 3.755 1.00 13.31 N ATOM 280 CA GLY A 19 4.305 17.119 4.395 1.00 1.30 C ATOM 281 C GLY A 19 4.971 16.791 5.717 1.00 51.23 C ATOM 282 O GLY A 19 5.151 17.667 6.563 1.00 74.53 O ATOM 0 H GLY A 19 4.238 15.624 2.929 1.00 13.31 H new ATOM 0 HA2 GLY A 19 5.036 17.575 3.727 1.00 1.30 H new ATOM 0 HA3 GLY A 19 3.520 17.857 4.560 1.00 1.30 H new ATOM 286 N MET A 20 5.336 15.526 5.895 1.00 22.14 N ATOM 287 CA MET A 20 5.985 15.085 7.124 1.00 25.34 C ATOM 288 C MET A 20 7.503 15.107 6.976 1.00 64.35 C ATOM 289 O MET A 20 8.027 15.106 5.861 1.00 1.43 O ATOM 290 CB MET A 20 5.518 13.676 7.496 1.00 2.10 C ATOM 291 CG MET A 20 4.014 13.485 7.383 1.00 44.13 C ATOM 292 SD MET A 20 3.095 14.492 8.563 1.00 44.02 S ATOM 293 CE MET A 20 1.572 13.559 8.690 1.00 21.42 C ATOM 0 H MET A 20 5.194 14.789 5.205 1.00 22.14 H new ATOM 0 HA MET A 20 5.705 15.775 7.920 1.00 25.34 H new ATOM 0 HB2 MET A 20 6.017 12.954 6.850 1.00 2.10 H new ATOM 0 HB3 MET A 20 5.828 13.457 8.518 1.00 2.10 H new ATOM 0 HG2 MET A 20 3.695 13.736 6.371 1.00 44.13 H new ATOM 0 HG3 MET A 20 3.772 12.434 7.542 1.00 44.13 H new ATOM 0 HE1 MET A 20 0.897 14.057 9.387 1.00 21.42 H new ATOM 0 HE2 MET A 20 1.100 13.497 7.709 1.00 21.42 H new ATOM 0 HE3 MET A 20 1.790 12.554 9.052 1.00 21.42 H new ATOM 303 N ARG A 21 8.204 15.126 8.105 1.00 41.24 N ATOM 304 CA ARG A 21 9.662 15.150 8.099 1.00 72.01 C ATOM 305 C ARG A 21 10.229 13.833 8.621 1.00 1.32 C ATOM 306 O ARG A 21 11.014 13.171 7.943 1.00 62.35 O ATOM 307 CB ARG A 21 10.178 16.313 8.949 1.00 75.32 C ATOM 308 CG ARG A 21 10.344 17.608 8.172 1.00 51.33 C ATOM 309 CD ARG A 21 11.725 17.707 7.542 1.00 13.03 C ATOM 310 NE ARG A 21 11.740 18.610 6.395 1.00 52.13 N ATOM 311 CZ ARG A 21 12.838 18.909 5.710 1.00 52.55 C ATOM 312 NH1 ARG A 21 14.003 18.380 6.054 1.00 23.22 N ATOM 313 NH2 ARG A 21 12.771 19.740 4.677 1.00 70.13 N ATOM 0 H ARG A 21 7.786 15.125 9.035 1.00 41.24 H new ATOM 0 HA ARG A 21 9.994 15.286 7.070 1.00 72.01 H new ATOM 0 HB2 ARG A 21 9.488 16.481 9.776 1.00 75.32 H new ATOM 0 HB3 ARG A 21 11.138 16.035 9.385 1.00 75.32 H new ATOM 0 HG2 ARG A 21 9.583 17.667 7.394 1.00 51.33 H new ATOM 0 HG3 ARG A 21 10.185 18.456 8.838 1.00 51.33 H new ATOM 0 HD2 ARG A 21 12.439 18.056 8.288 1.00 13.03 H new ATOM 0 HD3 ARG A 21 12.052 16.716 7.227 1.00 13.03 H new ATOM 0 HE ARG A 21 10.859 19.034 6.104 1.00 52.13 H new ATOM 0 HH11 ARG A 21 14.059 17.741 6.847 1.00 23.22 H new ATOM 0 HH12 ARG A 21 14.844 18.612 5.526 1.00 23.22 H new ATOM 0 HH21 ARG A 21 11.876 20.149 4.409 1.00 70.13 H new ATOM 0 HH22 ARG A 21 13.615 19.969 4.151 1.00 70.13 H new ATOM 327 N PHE A 22 9.827 13.460 9.832 1.00 52.34 N ATOM 328 CA PHE A 22 10.296 12.224 10.446 1.00 71.21 C ATOM 329 C PHE A 22 9.827 11.009 9.650 1.00 11.23 C ATOM 330 O PHE A 22 9.138 11.143 8.640 1.00 41.41 O ATOM 331 CB PHE A 22 9.798 12.126 11.889 1.00 33.43 C ATOM 332 CG PHE A 22 10.693 12.812 12.881 1.00 41.34 C ATOM 333 CD1 PHE A 22 10.956 14.168 12.773 1.00 1.43 C ATOM 334 CD2 PHE A 22 11.272 12.101 13.919 1.00 4.54 C ATOM 335 CE1 PHE A 22 11.779 14.804 13.684 1.00 23.41 C ATOM 336 CE2 PHE A 22 12.096 12.731 14.833 1.00 0.22 C ATOM 337 CZ PHE A 22 12.351 14.084 14.715 1.00 72.42 C ATOM 0 H PHE A 22 9.177 13.996 10.407 1.00 52.34 H new ATOM 0 HA PHE A 22 11.386 12.238 10.445 1.00 71.21 H new ATOM 0 HB2 PHE A 22 8.800 12.561 11.951 1.00 33.43 H new ATOM 0 HB3 PHE A 22 9.705 11.075 12.162 1.00 33.43 H new ATOM 0 HD1 PHE A 22 10.513 14.735 11.968 1.00 1.43 H new ATOM 0 HD2 PHE A 22 11.078 11.043 14.015 1.00 4.54 H new ATOM 0 HE1 PHE A 22 11.974 15.862 13.590 1.00 23.41 H new ATOM 0 HE2 PHE A 22 12.540 12.166 15.639 1.00 0.22 H new ATOM 0 HZ PHE A 22 12.996 14.577 15.427 1.00 72.42 H new ATOM 347 N GLY A 23 10.207 9.822 10.114 1.00 14.45 N ATOM 348 CA GLY A 23 9.817 8.601 9.435 1.00 61.23 C ATOM 349 C GLY A 23 10.327 7.358 10.137 1.00 3.43 C ATOM 350 O GLY A 23 11.098 7.448 11.093 1.00 45.41 O ATOM 0 H GLY A 23 10.778 9.685 10.948 1.00 14.45 H new ATOM 0 HA2 GLY A 23 8.730 8.557 9.369 1.00 61.23 H new ATOM 0 HA3 GLY A 23 10.198 8.620 8.414 1.00 61.23 H new ATOM 354 N LYS A 24 9.895 6.194 9.665 1.00 64.01 N ATOM 355 CA LYS A 24 10.312 4.927 10.254 1.00 63.14 C ATOM 356 C LYS A 24 10.471 3.854 9.181 1.00 52.44 C ATOM 357 O LYS A 24 9.536 3.567 8.432 1.00 11.34 O ATOM 358 CB LYS A 24 9.295 4.469 11.301 1.00 24.44 C ATOM 359 CG LYS A 24 9.799 3.340 12.185 1.00 51.41 C ATOM 360 CD LYS A 24 10.687 3.861 13.302 1.00 2.13 C ATOM 361 CE LYS A 24 11.502 2.743 13.934 1.00 71.43 C ATOM 362 NZ LYS A 24 10.638 1.761 14.645 1.00 32.44 N ATOM 0 H LYS A 24 9.256 6.102 8.876 1.00 64.01 H new ATOM 0 HA LYS A 24 11.278 5.080 10.736 1.00 63.14 H new ATOM 0 HB2 LYS A 24 9.025 5.318 11.929 1.00 24.44 H new ATOM 0 HB3 LYS A 24 8.386 4.145 10.795 1.00 24.44 H new ATOM 0 HG2 LYS A 24 8.951 2.805 12.613 1.00 51.41 H new ATOM 0 HG3 LYS A 24 10.356 2.624 11.580 1.00 51.41 H new ATOM 0 HD2 LYS A 24 11.358 4.624 12.908 1.00 2.13 H new ATOM 0 HD3 LYS A 24 10.072 4.340 14.064 1.00 2.13 H new ATOM 0 HE2 LYS A 24 12.075 2.230 13.162 1.00 71.43 H new ATOM 0 HE3 LYS A 24 12.221 3.169 14.634 1.00 71.43 H new ATOM 0 HZ1 LYS A 24 11.231 1.015 15.062 1.00 32.44 H new ATOM 0 HZ2 LYS A 24 10.110 2.245 15.399 1.00 32.44 H new ATOM 0 HZ3 LYS A 24 9.969 1.336 13.972 1.00 32.44 H new ATOM 376 N CYS A 25 11.659 3.264 9.111 1.00 3.15 N ATOM 377 CA CYS A 25 11.940 2.222 8.131 1.00 4.41 C ATOM 378 C CYS A 25 11.712 0.837 8.729 1.00 51.03 C ATOM 379 O CYS A 25 12.297 0.488 9.753 1.00 25.41 O ATOM 380 CB CYS A 25 13.380 2.342 7.628 1.00 64.41 C ATOM 381 SG CYS A 25 13.913 0.962 6.565 1.00 61.34 S ATOM 0 H CYS A 25 12.444 3.490 9.722 1.00 3.15 H new ATOM 0 HA CYS A 25 11.257 2.353 7.292 1.00 4.41 H new ATOM 0 HB2 CYS A 25 13.483 3.275 7.074 1.00 64.41 H new ATOM 0 HB3 CYS A 25 14.049 2.405 8.486 1.00 64.41 H new ATOM 386 N MET A 26 10.857 0.053 8.081 1.00 73.14 N ATOM 387 CA MET A 26 10.552 -1.295 8.547 1.00 11.31 C ATOM 388 C MET A 26 9.752 -2.064 7.501 1.00 63.44 C ATOM 389 O MET A 26 9.025 -1.473 6.703 1.00 25.33 O ATOM 390 CB MET A 26 9.772 -1.238 9.862 1.00 73.11 C ATOM 391 CG MET A 26 10.032 -2.425 10.775 1.00 60.54 C ATOM 392 SD MET A 26 11.656 -2.358 11.556 1.00 72.33 S ATOM 393 CE MET A 26 12.335 -3.940 11.061 1.00 21.01 C ATOM 0 H MET A 26 10.363 0.328 7.232 1.00 73.14 H new ATOM 0 HA MET A 26 11.494 -1.817 8.714 1.00 11.31 H new ATOM 0 HB2 MET A 26 10.032 -0.320 10.390 1.00 73.11 H new ATOM 0 HB3 MET A 26 8.706 -1.187 9.641 1.00 73.11 H new ATOM 0 HG2 MET A 26 9.263 -2.460 11.547 1.00 60.54 H new ATOM 0 HG3 MET A 26 9.948 -3.347 10.199 1.00 60.54 H new ATOM 0 HE1 MET A 26 13.340 -4.048 11.468 1.00 21.01 H new ATOM 0 HE2 MET A 26 11.702 -4.742 11.440 1.00 21.01 H new ATOM 0 HE3 MET A 26 12.377 -3.994 9.973 1.00 21.01 H new ATOM 403 N ASN A 27 9.892 -3.386 7.510 1.00 62.14 N ATOM 404 CA ASN A 27 9.183 -4.236 6.560 1.00 21.21 C ATOM 405 C ASN A 27 9.465 -3.802 5.125 1.00 65.00 C ATOM 406 O ASN A 27 8.583 -3.842 4.267 1.00 23.51 O ATOM 407 CB ASN A 27 7.678 -4.194 6.831 1.00 51.41 C ATOM 408 CG ASN A 27 7.324 -4.712 8.211 1.00 31.42 C ATOM 409 OD1 ASN A 27 7.875 -5.713 8.671 1.00 53.04 O ATOM 410 ND2 ASN A 27 6.400 -4.032 8.880 1.00 73.24 N ATOM 0 H ASN A 27 10.490 -3.891 8.164 1.00 62.14 H new ATOM 0 HA ASN A 27 9.540 -5.258 6.688 1.00 21.21 H new ATOM 0 HB2 ASN A 27 7.322 -3.169 6.728 1.00 51.41 H new ATOM 0 HB3 ASN A 27 7.160 -4.789 6.079 1.00 51.41 H new ATOM 0 HD21 ASN A 27 6.121 -4.334 9.814 1.00 73.24 H new ATOM 0 HD22 ASN A 27 5.969 -3.208 8.460 1.00 73.24 H new ATOM 417 N LYS A 28 10.702 -3.387 4.871 1.00 72.24 N ATOM 418 CA LYS A 28 11.103 -2.947 3.540 1.00 41.03 C ATOM 419 C LYS A 28 10.244 -1.777 3.072 1.00 51.23 C ATOM 420 O LYS A 28 10.039 -1.584 1.873 1.00 1.31 O ATOM 421 CB LYS A 28 10.995 -4.104 2.543 1.00 11.54 C ATOM 422 CG LYS A 28 11.865 -5.296 2.899 1.00 20.55 C ATOM 423 CD LYS A 28 13.341 -4.982 2.724 1.00 23.04 C ATOM 424 CE LYS A 28 14.198 -6.230 2.872 1.00 43.10 C ATOM 425 NZ LYS A 28 13.852 -7.264 1.858 1.00 50.33 N ATOM 0 H LYS A 28 11.444 -3.346 5.570 1.00 72.24 H new ATOM 0 HA LYS A 28 12.140 -2.616 3.592 1.00 41.03 H new ATOM 0 HB2 LYS A 28 9.956 -4.428 2.486 1.00 11.54 H new ATOM 0 HB3 LYS A 28 11.272 -3.746 1.552 1.00 11.54 H new ATOM 0 HG2 LYS A 28 11.675 -5.591 3.931 1.00 20.55 H new ATOM 0 HG3 LYS A 28 11.596 -6.145 2.270 1.00 20.55 H new ATOM 0 HD2 LYS A 28 13.506 -4.541 1.741 1.00 23.04 H new ATOM 0 HD3 LYS A 28 13.646 -4.240 3.462 1.00 23.04 H new ATOM 0 HE2 LYS A 28 15.250 -5.962 2.773 1.00 43.10 H new ATOM 0 HE3 LYS A 28 14.067 -6.644 3.872 1.00 43.10 H new ATOM 0 HZ1 LYS A 28 14.649 -7.922 1.747 1.00 50.33 H new ATOM 0 HZ2 LYS A 28 13.010 -7.789 2.171 1.00 50.33 H new ATOM 0 HZ3 LYS A 28 13.654 -6.804 0.947 1.00 50.33 H new ATOM 439 N LYS A 29 9.744 -0.997 4.025 1.00 63.24 N ATOM 440 CA LYS A 29 8.909 0.156 3.711 1.00 44.33 C ATOM 441 C LYS A 29 9.207 1.316 4.655 1.00 13.34 C ATOM 442 O LYS A 29 9.513 1.111 5.830 1.00 22.32 O ATOM 443 CB LYS A 29 7.429 -0.221 3.799 1.00 12.20 C ATOM 444 CG LYS A 29 6.990 -1.214 2.737 1.00 33.11 C ATOM 445 CD LYS A 29 5.780 -2.015 3.189 1.00 41.01 C ATOM 446 CE LYS A 29 5.205 -2.846 2.052 1.00 45.11 C ATOM 447 NZ LYS A 29 4.201 -2.083 1.260 1.00 22.20 N ATOM 0 H LYS A 29 9.903 -1.143 5.022 1.00 63.24 H new ATOM 0 HA LYS A 29 9.136 0.472 2.693 1.00 44.33 H new ATOM 0 HB2 LYS A 29 7.228 -0.643 4.784 1.00 12.20 H new ATOM 0 HB3 LYS A 29 6.827 0.683 3.710 1.00 12.20 H new ATOM 0 HG2 LYS A 29 6.752 -0.682 1.816 1.00 33.11 H new ATOM 0 HG3 LYS A 29 7.812 -1.892 2.510 1.00 33.11 H new ATOM 0 HD2 LYS A 29 6.063 -2.670 4.013 1.00 41.01 H new ATOM 0 HD3 LYS A 29 5.015 -1.338 3.569 1.00 41.01 H new ATOM 0 HE2 LYS A 29 6.012 -3.173 1.397 1.00 45.11 H new ATOM 0 HE3 LYS A 29 4.741 -3.745 2.458 1.00 45.11 H new ATOM 0 HZ1 LYS A 29 3.959 -2.616 0.401 1.00 22.20 H new ATOM 0 HZ2 LYS A 29 3.344 -1.939 1.832 1.00 22.20 H new ATOM 0 HZ3 LYS A 29 4.598 -1.159 0.994 1.00 22.20 H new ATOM 461 N CYS A 30 9.113 2.536 4.136 1.00 72.43 N ATOM 462 CA CYS A 30 9.370 3.729 4.933 1.00 65.05 C ATOM 463 C CYS A 30 8.070 4.458 5.257 1.00 74.21 C ATOM 464 O CYS A 30 7.319 4.839 4.359 1.00 70.14 O ATOM 465 CB CYS A 30 10.322 4.668 4.189 1.00 4.22 C ATOM 466 SG CYS A 30 10.940 6.053 5.199 1.00 31.13 S ATOM 0 H CYS A 30 8.860 2.724 3.166 1.00 72.43 H new ATOM 0 HA CYS A 30 9.834 3.417 5.869 1.00 65.05 H new ATOM 0 HB2 CYS A 30 11.172 4.092 3.823 1.00 4.22 H new ATOM 0 HB3 CYS A 30 9.810 5.070 3.315 1.00 4.22 H new ATOM 471 N ARG A 31 7.810 4.648 6.546 1.00 21.04 N ATOM 472 CA ARG A 31 6.600 5.330 6.990 1.00 62.12 C ATOM 473 C ARG A 31 6.881 6.802 7.279 1.00 74.31 C ATOM 474 O ARG A 31 7.969 7.161 7.729 1.00 21.30 O ATOM 475 CB ARG A 31 6.036 4.652 8.240 1.00 41.02 C ATOM 476 CG ARG A 31 6.023 3.134 8.156 1.00 2.43 C ATOM 477 CD ARG A 31 5.430 2.513 9.411 1.00 72.43 C ATOM 478 NE ARG A 31 4.027 2.877 9.591 1.00 21.23 N ATOM 479 CZ ARG A 31 3.239 2.333 10.513 1.00 45.44 C ATOM 480 NH1 ARG A 31 3.715 1.407 11.333 1.00 72.41 N ATOM 481 NH2 ARG A 31 1.973 2.717 10.615 1.00 5.41 N ATOM 0 H ARG A 31 8.421 4.339 7.302 1.00 21.04 H new ATOM 0 HA ARG A 31 5.864 5.269 6.189 1.00 62.12 H new ATOM 0 HB2 ARG A 31 6.626 4.955 9.105 1.00 41.02 H new ATOM 0 HB3 ARG A 31 5.019 5.007 8.408 1.00 41.02 H new ATOM 0 HG2 ARG A 31 5.446 2.821 7.286 1.00 2.43 H new ATOM 0 HG3 ARG A 31 7.039 2.767 8.012 1.00 2.43 H new ATOM 0 HD2 ARG A 31 5.519 1.428 9.355 1.00 72.43 H new ATOM 0 HD3 ARG A 31 6.003 2.836 10.281 1.00 72.43 H new ATOM 0 HE ARG A 31 3.630 3.587 8.976 1.00 21.23 H new ATOM 0 HH11 ARG A 31 4.688 1.110 11.257 1.00 72.41 H new ATOM 0 HH12 ARG A 31 3.108 0.991 12.040 1.00 72.41 H new ATOM 0 HH21 ARG A 31 1.604 3.430 9.986 1.00 5.41 H new ATOM 0 HH22 ARG A 31 1.369 2.299 11.323 1.00 5.41 H new ATOM 495 N CYS A 32 5.892 7.650 7.017 1.00 73.42 N ATOM 496 CA CYS A 32 6.031 9.082 7.247 1.00 11.44 C ATOM 497 C CYS A 32 5.587 9.452 8.660 1.00 72.22 C ATOM 498 O CYS A 32 4.542 9.001 9.131 1.00 5.23 O ATOM 499 CB CYS A 32 5.211 9.867 6.221 1.00 10.35 C ATOM 500 SG CYS A 32 5.444 9.313 4.502 1.00 32.50 S ATOM 0 H CYS A 32 4.985 7.369 6.645 1.00 73.42 H new ATOM 0 HA CYS A 32 7.084 9.342 7.136 1.00 11.44 H new ATOM 0 HB2 CYS A 32 4.155 9.786 6.477 1.00 10.35 H new ATOM 0 HB3 CYS A 32 5.476 10.922 6.290 1.00 10.35 H new