USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 324 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 33 THR OG1 : rot 180:sc= 0.04 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -115:sc= 0.0417 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -176:sc= 0.736 (180deg=0.731) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0606 K(o=-0.061,f=-5.7!) USER MOD Single : A 4 GLN : amide:sc= 0.781 K(o=0.78,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.763 K(o=0.76,f=-5.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= 0.783 (180deg=0.593) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 2.22 (180deg=1.35) USER MOD Single : A 26 LYS NZ :NH3+ 135:sc= 0.0342 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 175:sc= 0.587 (180deg=0.576) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.754 23.388 35.252 1.00 0.00 N ATOM 2 CA ALA A 1 27.730 22.325 35.188 1.00 0.00 C ATOM 3 C ALA A 1 27.448 21.788 36.595 1.00 0.00 C ATOM 4 O ALA A 1 28.376 21.369 37.288 1.00 0.00 O ATOM 5 CB ALA A 1 28.137 21.229 34.196 1.00 0.00 C ATOM 0 H1 ALA A 1 28.892 23.795 34.305 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.441 24.133 35.907 1.00 0.00 H new ATOM 0 H3 ALA A 1 29.652 22.986 35.590 1.00 0.00 H new ATOM 0 HA ALA A 1 26.797 22.742 34.809 1.00 0.00 H new ATOM 0 HB1 ALA A 1 27.366 20.459 34.168 1.00 0.00 H new ATOM 0 HB2 ALA A 1 28.253 21.662 33.203 1.00 0.00 H new ATOM 0 HB3 ALA A 1 29.082 20.786 34.511 1.00 0.00 H new ATOM 13 N LYS A 2 26.184 21.832 37.044 1.00 0.00 N ATOM 14 CA LYS A 2 25.766 21.515 38.423 1.00 0.00 C ATOM 15 C LYS A 2 24.508 20.635 38.499 1.00 0.00 C ATOM 16 O LYS A 2 24.564 19.543 39.072 1.00 0.00 O ATOM 17 CB LYS A 2 25.603 22.858 39.161 1.00 0.00 C ATOM 18 CG LYS A 2 25.092 22.732 40.604 1.00 0.00 C ATOM 19 CD LYS A 2 25.228 24.053 41.376 1.00 0.00 C ATOM 20 CE LYS A 2 24.418 25.211 40.772 1.00 0.00 C ATOM 21 NZ LYS A 2 24.776 26.500 41.412 1.00 0.00 N1+ ATOM 0 H LYS A 2 25.402 22.096 36.444 1.00 0.00 H new ATOM 0 HA LYS A 2 26.528 20.904 38.906 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.565 23.371 39.173 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.913 23.487 38.598 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.047 22.423 40.594 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.650 21.951 41.120 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.907 23.896 42.406 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.280 24.337 41.410 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.604 25.269 39.700 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.353 25.020 40.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.216 27.266 40.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.576 26.449 42.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.788 26.690 41.267 1.00 0.00 H new ATOM 35 N ASN A 3 23.389 21.097 37.940 1.00 0.00 N ATOM 36 CA ASN A 3 22.044 20.513 38.113 1.00 0.00 C ATOM 37 C ASN A 3 21.219 20.402 36.813 1.00 0.00 C ATOM 38 O ASN A 3 20.448 19.451 36.641 1.00 0.00 O ATOM 39 CB ASN A 3 21.279 21.356 39.160 1.00 0.00 C ATOM 40 CG ASN A 3 21.134 22.841 38.842 1.00 0.00 C ATOM 41 OD1 ASN A 3 21.773 23.385 37.961 1.00 0.00 O ATOM 42 ND2 ASN A 3 20.296 23.558 39.542 1.00 0.00 N ATOM 0 H ASN A 3 23.386 21.916 37.332 1.00 0.00 H new ATOM 0 HA ASN A 3 22.184 19.485 38.447 1.00 0.00 H new ATOM 0 HB2 ASN A 3 20.283 20.931 39.282 1.00 0.00 H new ATOM 0 HB3 ASN A 3 21.787 21.257 40.119 1.00 0.00 H new ATOM 0 HD21 ASN A 3 20.188 24.553 39.345 1.00 0.00 H new ATOM 0 HD22 ASN A 3 19.750 23.123 40.285 1.00 0.00 H new ATOM 49 N GLN A 4 21.374 21.377 35.918 1.00 0.00 N ATOM 50 CA GLN A 4 20.687 21.489 34.619 1.00 0.00 C ATOM 51 C GLN A 4 21.640 21.847 33.464 1.00 0.00 C ATOM 52 O GLN A 4 21.211 22.307 32.405 1.00 0.00 O ATOM 53 CB GLN A 4 19.529 22.501 34.732 1.00 0.00 C ATOM 54 CG GLN A 4 20.007 23.952 34.897 1.00 0.00 C ATOM 55 CD GLN A 4 18.846 24.913 35.065 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.466 25.273 36.171 1.00 0.00 O ATOM 57 NE2 GLN A 4 18.232 25.357 33.994 1.00 0.00 N ATOM 0 H GLN A 4 22.014 22.154 36.082 1.00 0.00 H new ATOM 0 HA GLN A 4 20.283 20.507 34.372 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.905 22.430 33.841 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.902 22.233 35.583 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.664 24.022 35.764 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.595 24.242 34.026 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.543 25.062 33.069 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.444 25.998 34.087 1.00 0.00 H new ATOM 66 N PHE A 5 22.950 21.714 33.680 1.00 0.00 N ATOM 67 CA PHE A 5 24.004 22.207 32.792 1.00 0.00 C ATOM 68 C PHE A 5 23.897 23.716 32.464 1.00 0.00 C ATOM 69 O PHE A 5 24.409 24.161 31.440 1.00 0.00 O ATOM 70 CB PHE A 5 24.063 21.344 31.529 1.00 0.00 C ATOM 71 CG PHE A 5 24.015 19.840 31.735 1.00 0.00 C ATOM 72 CD1 PHE A 5 22.790 19.150 31.636 1.00 0.00 C ATOM 73 CD2 PHE A 5 25.194 19.125 32.006 1.00 0.00 C ATOM 74 CE1 PHE A 5 22.749 17.753 31.790 1.00 0.00 C ATOM 75 CE2 PHE A 5 25.149 17.731 32.181 1.00 0.00 C ATOM 76 CZ PHE A 5 23.929 17.042 32.063 1.00 0.00 C ATOM 0 H PHE A 5 23.319 21.244 34.507 1.00 0.00 H new ATOM 0 HA PHE A 5 24.946 22.114 33.332 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.232 21.627 30.883 1.00 0.00 H new ATOM 0 HB3 PHE A 5 24.980 21.586 30.993 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.879 19.697 31.441 1.00 0.00 H new ATOM 0 HD2 PHE A 5 26.136 19.647 32.080 1.00 0.00 H new ATOM 0 HE1 PHE A 5 21.810 17.227 31.698 1.00 0.00 H new ATOM 0 HE2 PHE A 5 26.054 17.187 32.407 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.899 15.969 32.182 1.00 0.00 H new ATOM 86 N GLY A 6 23.181 24.510 33.271 1.00 0.00 N ATOM 87 CA GLY A 6 22.961 25.939 33.031 1.00 0.00 C ATOM 88 C GLY A 6 22.013 26.264 31.869 1.00 0.00 C ATOM 89 O GLY A 6 21.758 27.439 31.594 1.00 0.00 O ATOM 0 H GLY A 6 22.732 24.171 34.122 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.563 26.388 33.941 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.924 26.412 32.837 1.00 0.00 H new ATOM 93 N CYS A 7 21.481 25.243 31.194 1.00 0.00 N ATOM 94 CA CYS A 7 20.650 25.396 30.010 1.00 0.00 C ATOM 95 C CYS A 7 19.162 25.561 30.344 1.00 0.00 C ATOM 96 O CYS A 7 18.610 24.828 31.168 1.00 0.00 O ATOM 97 CB CYS A 7 20.850 24.177 29.102 1.00 0.00 C ATOM 98 SG CYS A 7 22.524 23.950 28.447 1.00 0.00 S ATOM 0 H CYS A 7 21.622 24.270 31.465 1.00 0.00 H new ATOM 0 HA CYS A 7 20.959 26.310 29.503 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.574 23.282 29.660 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.159 24.255 28.263 1.00 0.00 H new ATOM 103 N PHE A 8 18.498 26.494 29.662 1.00 0.00 N ATOM 104 CA PHE A 8 17.036 26.615 29.637 1.00 0.00 C ATOM 105 C PHE A 8 16.548 27.218 28.306 1.00 0.00 C ATOM 106 O PHE A 8 17.156 28.154 27.785 1.00 0.00 O ATOM 107 CB PHE A 8 16.537 27.418 30.846 1.00 0.00 C ATOM 108 CG PHE A 8 15.027 27.485 30.929 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.338 28.541 30.305 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.308 26.471 31.589 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.933 28.578 30.339 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.904 26.506 31.619 1.00 0.00 C ATOM 113 CZ PHE A 8 12.216 27.558 30.990 1.00 0.00 C ATOM 0 H PHE A 8 18.969 27.202 29.099 1.00 0.00 H new ATOM 0 HA PHE A 8 16.610 25.614 29.708 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.926 26.968 31.760 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.938 28.430 30.793 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.888 29.322 29.801 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.837 25.664 32.074 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.403 29.391 29.865 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.354 25.726 32.125 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.136 27.583 31.007 1.00 0.00 H new ATOM 123 N ALA A 9 15.449 26.689 27.753 1.00 0.00 N ATOM 124 CA ALA A 9 14.840 27.132 26.492 1.00 0.00 C ATOM 125 C ALA A 9 15.850 27.276 25.334 1.00 0.00 C ATOM 126 O ALA A 9 15.879 28.291 24.639 1.00 0.00 O ATOM 127 CB ALA A 9 13.977 28.376 26.747 1.00 0.00 C ATOM 0 H ALA A 9 14.943 25.916 28.185 1.00 0.00 H new ATOM 0 HA ALA A 9 14.177 26.345 26.133 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.526 28.704 25.811 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.192 28.134 27.463 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.600 29.175 27.149 1.00 0.00 H new ATOM 133 N ASN A 10 16.690 26.254 25.133 1.00 0.00 N ATOM 134 CA ASN A 10 17.766 26.198 24.129 1.00 0.00 C ATOM 135 C ASN A 10 18.925 27.205 24.331 1.00 0.00 C ATOM 136 O ASN A 10 19.745 27.374 23.425 1.00 0.00 O ATOM 137 CB ASN A 10 17.164 26.240 22.703 1.00 0.00 C ATOM 138 CG ASN A 10 16.140 25.198 22.412 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.063 24.132 23.003 1.00 0.00 O ATOM 140 ND2 ASN A 10 15.353 25.468 21.418 1.00 0.00 N ATOM 0 H ASN A 10 16.638 25.402 25.691 1.00 0.00 H new ATOM 0 HA ASN A 10 18.263 25.239 24.275 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.715 27.221 22.545 1.00 0.00 H new ATOM 0 HB3 ASN A 10 17.975 26.140 21.981 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.657 24.785 21.119 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.430 26.363 20.935 1.00 0.00 H new ATOM 147 N VAL A 11 19.036 27.863 25.494 1.00 0.00 N ATOM 148 CA VAL A 11 20.036 28.916 25.771 1.00 0.00 C ATOM 149 C VAL A 11 20.781 28.669 27.091 1.00 0.00 C ATOM 150 O VAL A 11 20.212 28.191 28.070 1.00 0.00 O ATOM 151 CB VAL A 11 19.372 30.315 25.772 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.411 31.436 25.905 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.611 30.614 24.473 1.00 0.00 C ATOM 0 H VAL A 11 18.423 27.678 26.288 1.00 0.00 H new ATOM 0 HA VAL A 11 20.774 28.880 24.970 1.00 0.00 H new ATOM 0 HB VAL A 11 18.690 30.290 26.622 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.906 32.402 25.902 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.958 31.316 26.840 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.107 31.388 25.068 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.167 31.608 24.532 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.301 30.574 23.630 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.824 29.873 24.333 1.00 0.00 H new ATOM 163 N ASP A 12 22.056 29.049 27.142 1.00 0.00 N ATOM 164 CA ASP A 12 22.941 29.057 28.319 1.00 0.00 C ATOM 165 C ASP A 12 22.641 30.198 29.324 1.00 0.00 C ATOM 166 O ASP A 12 23.543 30.889 29.807 1.00 0.00 O ATOM 167 CB ASP A 12 24.403 29.052 27.829 1.00 0.00 C ATOM 168 CG ASP A 12 24.886 30.390 27.248 1.00 0.00 C ATOM 169 OD1 ASP A 12 24.125 31.086 26.526 1.00 0.00 O ATOM 170 OD2 ASP A 12 26.060 30.750 27.499 1.00 0.00 O1- ATOM 0 H ASP A 12 22.537 29.384 26.307 1.00 0.00 H new ATOM 0 HA ASP A 12 22.750 28.155 28.900 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.051 28.777 28.661 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.515 28.279 27.069 1.00 0.00 H new ATOM 175 N VAL A 13 21.358 30.445 29.611 1.00 0.00 N ATOM 176 CA VAL A 13 20.893 31.569 30.451 1.00 0.00 C ATOM 177 C VAL A 13 21.255 31.422 31.929 1.00 0.00 C ATOM 178 O VAL A 13 21.607 32.406 32.580 1.00 0.00 O ATOM 179 CB VAL A 13 19.368 31.794 30.345 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.041 32.725 29.184 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.550 30.509 30.182 1.00 0.00 C ATOM 0 H VAL A 13 20.596 29.863 29.263 1.00 0.00 H new ATOM 0 HA VAL A 13 21.423 32.433 30.050 1.00 0.00 H new ATOM 0 HB VAL A 13 19.084 32.239 31.298 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.962 32.870 29.127 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.529 33.687 29.341 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.398 32.285 28.253 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.491 30.758 30.115 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.860 29.994 29.273 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.717 29.860 31.042 1.00 0.00 H new ATOM 191 N LYS A 14 21.169 30.206 32.478 1.00 0.00 N ATOM 192 CA LYS A 14 21.381 29.950 33.916 1.00 0.00 C ATOM 193 C LYS A 14 22.827 29.575 34.270 1.00 0.00 C ATOM 194 O LYS A 14 23.198 29.720 35.433 1.00 0.00 O ATOM 195 CB LYS A 14 20.371 28.916 34.454 1.00 0.00 C ATOM 196 CG LYS A 14 18.890 29.298 34.264 1.00 0.00 C ATOM 197 CD LYS A 14 18.486 30.648 34.886 1.00 0.00 C ATOM 198 CE LYS A 14 17.010 30.916 34.577 1.00 0.00 C ATOM 199 NZ LYS A 14 16.550 32.231 35.080 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.950 29.367 31.941 1.00 0.00 H new ATOM 0 HA LYS A 14 21.198 30.898 34.421 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.552 27.962 33.959 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.559 28.765 35.517 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.671 29.326 33.197 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.269 28.514 34.697 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.648 30.630 35.964 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.107 31.449 34.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.854 30.869 33.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.401 30.129 35.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.545 32.361 34.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.671 32.270 36.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.110 32.987 34.637 1.00 0.00 H new ATOM 213 N GLY A 15 23.643 29.135 33.304 1.00 0.00 N ATOM 214 CA GLY A 15 25.051 28.794 33.566 1.00 0.00 C ATOM 215 C GLY A 15 25.835 28.225 32.376 1.00 0.00 C ATOM 216 O GLY A 15 25.565 28.562 31.225 1.00 0.00 O ATOM 0 H GLY A 15 23.355 29.006 32.334 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.562 29.690 33.918 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.084 28.068 34.378 1.00 0.00 H new ATOM 220 N ASP A 16 26.823 27.370 32.663 1.00 0.00 N ATOM 221 CA ASP A 16 27.694 26.703 31.677 1.00 0.00 C ATOM 222 C ASP A 16 27.374 25.210 31.468 1.00 0.00 C ATOM 223 O ASP A 16 27.239 24.432 32.420 1.00 0.00 O ATOM 224 CB ASP A 16 29.187 26.901 32.007 1.00 0.00 C ATOM 225 CG ASP A 16 29.586 26.313 33.366 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.973 25.122 33.429 1.00 0.00 O ATOM 227 OD2 ASP A 16 29.525 27.022 34.397 1.00 0.00 O1- ATOM 0 H ASP A 16 27.050 27.111 33.623 1.00 0.00 H new ATOM 0 HA ASP A 16 27.478 27.196 30.729 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.790 26.438 31.226 1.00 0.00 H new ATOM 0 HB3 ASP A 16 29.417 27.966 31.997 1.00 0.00 H new ATOM 232 N CYS A 17 27.349 24.834 30.189 1.00 0.00 N ATOM 233 CA CYS A 17 27.274 23.481 29.624 1.00 0.00 C ATOM 234 C CYS A 17 28.613 23.092 28.966 1.00 0.00 C ATOM 235 O CYS A 17 28.973 21.912 28.963 1.00 0.00 O ATOM 236 CB CYS A 17 26.048 23.462 28.683 1.00 0.00 C ATOM 237 SG CYS A 17 26.050 22.504 27.139 1.00 0.00 S ATOM 0 H CYS A 17 27.384 25.535 29.449 1.00 0.00 H new ATOM 0 HA CYS A 17 27.126 22.714 30.384 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.202 23.110 29.273 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.840 24.497 28.413 1.00 0.00 H new ATOM 242 N LYS A 18 29.425 24.082 28.546 1.00 0.00 N ATOM 243 CA LYS A 18 30.824 23.929 28.101 1.00 0.00 C ATOM 244 C LYS A 18 31.595 22.930 28.968 1.00 0.00 C ATOM 245 O LYS A 18 32.148 21.984 28.419 1.00 0.00 O ATOM 246 CB LYS A 18 31.509 25.318 28.105 1.00 0.00 C ATOM 247 CG LYS A 18 33.047 25.328 27.934 1.00 0.00 C ATOM 248 CD LYS A 18 33.571 25.046 26.516 1.00 0.00 C ATOM 249 CE LYS A 18 33.593 26.328 25.660 1.00 0.00 C ATOM 250 NZ LYS A 18 34.365 26.190 24.394 1.00 0.00 N1+ ATOM 0 H LYS A 18 29.110 25.051 28.506 1.00 0.00 H new ATOM 0 HA LYS A 18 30.826 23.524 27.089 1.00 0.00 H new ATOM 0 HB2 LYS A 18 31.073 25.916 27.305 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.267 25.816 29.044 1.00 0.00 H new ATOM 0 HG2 LYS A 18 33.421 26.301 28.251 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.472 24.587 28.611 1.00 0.00 H new ATOM 0 HD2 LYS A 18 34.576 24.628 26.574 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.941 24.297 26.036 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.568 26.612 25.421 1.00 0.00 H new ATOM 0 HE3 LYS A 18 34.020 27.140 26.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 34.583 27.134 24.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 35.251 25.679 24.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 33.800 25.661 23.699 1.00 0.00 H new ATOM 264 N ARG A 19 31.604 23.078 30.302 1.00 0.00 N ATOM 265 CA ARG A 19 32.413 22.224 31.201 1.00 0.00 C ATOM 266 C ARG A 19 32.051 20.734 31.160 1.00 0.00 C ATOM 267 O ARG A 19 32.947 19.905 31.310 1.00 0.00 O ATOM 268 CB ARG A 19 32.367 22.747 32.646 1.00 0.00 C ATOM 269 CG ARG A 19 33.299 23.957 32.832 1.00 0.00 C ATOM 270 CD ARG A 19 33.517 24.303 34.310 1.00 0.00 C ATOM 271 NE ARG A 19 32.357 24.990 34.895 1.00 0.00 N ATOM 272 CZ ARG A 19 32.272 25.491 36.112 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.209 25.348 37.005 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 31.218 26.167 36.450 1.00 0.00 N ATOM 0 H ARG A 19 31.056 23.787 30.790 1.00 0.00 H new ATOM 0 HA ARG A 19 33.431 22.292 30.818 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.345 23.029 32.901 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.658 21.952 33.332 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.261 23.747 32.365 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.877 24.820 32.318 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.717 23.389 34.870 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.399 24.936 34.407 1.00 0.00 H new ATOM 0 HE ARG A 19 31.535 25.089 34.300 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.057 24.829 36.776 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.095 25.755 37.933 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.464 26.307 35.777 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.143 26.559 37.389 1.00 0.00 H new ATOM 288 N HIS A 20 30.790 20.381 30.894 1.00 0.00 N ATOM 289 CA HIS A 20 30.378 18.980 30.731 1.00 0.00 C ATOM 290 C HIS A 20 30.943 18.371 29.441 1.00 0.00 C ATOM 291 O HIS A 20 31.494 17.271 29.465 1.00 0.00 O ATOM 292 CB HIS A 20 28.849 18.899 30.779 1.00 0.00 C ATOM 293 CG HIS A 20 28.295 17.545 30.409 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.466 16.365 31.137 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.527 17.288 29.315 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.764 15.426 30.476 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.195 15.951 29.381 1.00 0.00 N ATOM 0 H HIS A 20 30.029 21.052 30.786 1.00 0.00 H new ATOM 0 HA HIS A 20 30.788 18.389 31.550 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.513 19.156 31.784 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.434 19.647 30.103 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.236 17.991 28.548 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.672 14.395 30.784 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.615 15.447 28.710 1.00 0.00 H new ATOM 305 N CYS A 21 30.884 19.102 28.326 1.00 0.00 N ATOM 306 CA CYS A 21 31.405 18.635 27.039 1.00 0.00 C ATOM 307 C CYS A 21 32.938 18.747 26.933 1.00 0.00 C ATOM 308 O CYS A 21 33.587 17.888 26.337 1.00 0.00 O ATOM 309 CB CYS A 21 30.664 19.387 25.934 1.00 0.00 C ATOM 310 SG CYS A 21 28.919 18.904 25.839 1.00 0.00 S ATOM 0 H CYS A 21 30.473 20.035 28.290 1.00 0.00 H new ATOM 0 HA CYS A 21 31.218 17.566 26.934 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.734 20.460 26.115 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.147 19.193 24.976 1.00 0.00 H new ATOM 315 N LYS A 22 33.558 19.727 27.600 1.00 0.00 N ATOM 316 CA LYS A 22 35.003 19.948 27.676 1.00 0.00 C ATOM 317 C LYS A 22 35.752 18.831 28.415 1.00 0.00 C ATOM 318 O LYS A 22 36.940 18.626 28.163 1.00 0.00 O ATOM 319 CB LYS A 22 35.187 21.323 28.331 1.00 0.00 C ATOM 320 CG LYS A 22 36.624 21.816 28.448 1.00 0.00 C ATOM 321 CD LYS A 22 37.358 21.865 27.105 1.00 0.00 C ATOM 322 CE LYS A 22 38.753 22.362 27.436 1.00 0.00 C ATOM 323 NZ LYS A 22 39.686 22.198 26.303 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.035 20.424 28.130 1.00 0.00 H new ATOM 0 HA LYS A 22 35.444 19.928 26.679 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.617 22.056 27.760 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.752 21.290 29.330 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.624 22.812 28.891 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.170 21.164 29.129 1.00 0.00 H new ATOM 0 HD2 LYS A 22 37.391 20.881 26.637 1.00 0.00 H new ATOM 0 HD3 LYS A 22 36.857 22.534 26.406 1.00 0.00 H new ATOM 0 HE2 LYS A 22 38.705 23.414 27.716 1.00 0.00 H new ATOM 0 HE3 LYS A 22 39.135 21.819 28.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 40.659 22.373 26.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 39.614 21.229 25.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.443 22.876 25.553 1.00 0.00 H new ATOM 337 N ALA A 23 35.052 18.054 29.243 1.00 0.00 N ATOM 338 CA ALA A 23 35.568 16.816 29.835 1.00 0.00 C ATOM 339 C ALA A 23 35.807 15.721 28.768 1.00 0.00 C ATOM 340 O ALA A 23 36.745 14.932 28.877 1.00 0.00 O ATOM 341 CB ALA A 23 34.566 16.366 30.897 1.00 0.00 C ATOM 0 H ALA A 23 34.096 18.269 29.526 1.00 0.00 H new ATOM 0 HA ALA A 23 36.542 16.996 30.290 1.00 0.00 H new ATOM 0 HB1 ALA A 23 34.917 15.444 31.361 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.469 17.141 31.657 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.596 16.191 30.431 1.00 0.00 H new ATOM 347 N GLU A 24 35.020 15.733 27.685 1.00 0.00 N ATOM 348 CA GLU A 24 35.218 14.941 26.456 1.00 0.00 C ATOM 349 C GLU A 24 36.056 15.712 25.408 1.00 0.00 C ATOM 350 O GLU A 24 36.224 15.262 24.272 1.00 0.00 O ATOM 351 CB GLU A 24 33.853 14.540 25.869 1.00 0.00 C ATOM 352 CG GLU A 24 32.986 13.682 26.799 1.00 0.00 C ATOM 353 CD GLU A 24 33.562 12.277 27.009 1.00 0.00 C ATOM 354 OE1 GLU A 24 33.466 11.440 26.074 1.00 0.00 O ATOM 355 OE2 GLU A 24 34.048 11.982 28.128 1.00 0.00 O1- ATOM 0 H GLU A 24 34.188 16.321 27.635 1.00 0.00 H new ATOM 0 HA GLU A 24 35.775 14.042 26.718 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.302 15.445 25.613 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.018 13.993 24.940 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.891 14.180 27.764 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.982 13.601 26.382 1.00 0.00 H new ATOM 362 N ASP A 25 36.580 16.882 25.788 1.00 0.00 N ATOM 363 CA ASP A 25 37.235 17.890 24.947 1.00 0.00 C ATOM 364 C ASP A 25 36.396 18.332 23.727 1.00 0.00 C ATOM 365 O ASP A 25 36.922 18.570 22.639 1.00 0.00 O ATOM 366 CB ASP A 25 38.692 17.485 24.656 1.00 0.00 C ATOM 367 CG ASP A 25 39.601 18.699 24.455 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.368 18.721 23.459 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.582 19.596 25.331 1.00 0.00 O1- ATOM 0 H ASP A 25 36.555 17.171 26.766 1.00 0.00 H new ATOM 0 HA ASP A 25 37.296 18.819 25.514 1.00 0.00 H new ATOM 0 HB2 ASP A 25 39.071 16.882 25.481 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.722 16.859 23.764 1.00 0.00 H new ATOM 374 N LYS A 26 35.072 18.423 23.912 1.00 0.00 N ATOM 375 CA LYS A 26 34.072 18.850 22.922 1.00 0.00 C ATOM 376 C LYS A 26 33.412 20.184 23.276 1.00 0.00 C ATOM 377 O LYS A 26 33.382 20.596 24.435 1.00 0.00 O ATOM 378 CB LYS A 26 32.968 17.790 22.801 1.00 0.00 C ATOM 379 CG LYS A 26 33.439 16.492 22.132 1.00 0.00 C ATOM 380 CD LYS A 26 32.464 16.110 21.016 1.00 0.00 C ATOM 381 CE LYS A 26 32.822 14.745 20.446 1.00 0.00 C ATOM 382 NZ LYS A 26 31.884 14.363 19.368 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.645 18.187 24.808 1.00 0.00 H new ATOM 0 HA LYS A 26 34.608 18.974 21.981 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.586 17.559 23.795 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.138 18.204 22.229 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.441 16.623 21.724 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.497 15.691 22.869 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.445 16.094 21.404 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.493 16.860 20.226 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.840 14.764 20.058 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.796 13.997 21.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 32.418 13.980 18.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.225 13.641 19.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.348 15.200 19.061 1.00 0.00 H new ATOM 396 N GLU A 27 32.831 20.820 22.268 1.00 0.00 N ATOM 397 CA GLU A 27 31.930 21.957 22.415 1.00 0.00 C ATOM 398 C GLU A 27 30.627 21.507 23.083 1.00 0.00 C ATOM 399 O GLU A 27 30.134 20.412 22.812 1.00 0.00 O ATOM 400 CB GLU A 27 31.619 22.544 21.029 1.00 0.00 C ATOM 401 CG GLU A 27 32.722 23.475 20.514 1.00 0.00 C ATOM 402 CD GLU A 27 32.813 24.755 21.354 1.00 0.00 C ATOM 403 OE1 GLU A 27 31.788 25.467 21.501 1.00 0.00 O ATOM 404 OE2 GLU A 27 33.901 25.074 21.883 1.00 0.00 O1- ATOM 0 H GLU A 27 32.978 20.551 21.295 1.00 0.00 H new ATOM 0 HA GLU A 27 32.407 22.715 23.036 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.477 21.730 20.319 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.679 23.094 21.076 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.679 22.954 20.537 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.525 23.734 19.474 1.00 0.00 H new ATOM 411 N GLY A 28 30.069 22.360 23.940 1.00 0.00 N ATOM 412 CA GLY A 28 28.775 22.169 24.604 1.00 0.00 C ATOM 413 C GLY A 28 27.706 23.177 24.175 1.00 0.00 C ATOM 414 O GLY A 28 27.949 24.388 24.098 1.00 0.00 O ATOM 0 H GLY A 28 30.520 23.236 24.203 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.415 21.161 24.396 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.916 22.240 25.682 1.00 0.00 H new ATOM 418 N ILE A 29 26.494 22.685 23.913 1.00 0.00 N ATOM 419 CA ILE A 29 25.403 23.450 23.314 1.00 0.00 C ATOM 420 C ILE A 29 24.058 23.056 23.941 1.00 0.00 C ATOM 421 O ILE A 29 23.757 21.875 24.129 1.00 0.00 O ATOM 422 CB ILE A 29 25.496 23.307 21.777 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.572 24.261 21.003 1.00 0.00 C ATOM 424 CG2 ILE A 29 25.421 21.863 21.261 1.00 0.00 C ATOM 425 CD1 ILE A 29 23.138 23.784 20.766 1.00 0.00 C ATOM 0 H ILE A 29 26.239 21.719 24.117 1.00 0.00 H new ATOM 0 HA ILE A 29 25.487 24.515 23.528 1.00 0.00 H new ATOM 0 HB ILE A 29 26.513 23.633 21.556 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.531 25.208 21.542 1.00 0.00 H new ATOM 0 HG13 ILE A 29 25.028 24.465 20.034 1.00 0.00 H new ATOM 0 HG21 ILE A 29 25.494 21.861 20.173 1.00 0.00 H new ATOM 0 HG22 ILE A 29 26.243 21.283 21.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.472 21.418 21.561 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.589 24.544 20.211 1.00 0.00 H new ATOM 0 HD12 ILE A 29 23.153 22.857 20.194 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.649 23.611 21.725 1.00 0.00 H new ATOM 437 N CYS A 30 23.255 24.053 24.316 1.00 0.00 N ATOM 438 CA CYS A 30 22.012 23.831 25.054 1.00 0.00 C ATOM 439 C CYS A 30 20.862 23.348 24.155 1.00 0.00 C ATOM 440 O CYS A 30 20.341 24.095 23.322 1.00 0.00 O ATOM 441 CB CYS A 30 21.632 25.099 25.826 1.00 0.00 C ATOM 442 SG CYS A 30 22.751 25.525 27.181 1.00 0.00 S ATOM 0 H CYS A 30 23.448 25.035 24.117 1.00 0.00 H new ATOM 0 HA CYS A 30 22.189 23.024 25.765 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.595 25.935 25.128 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.627 24.975 26.229 1.00 0.00 H new ATOM 447 N HIS A 31 20.423 22.109 24.381 1.00 0.00 N ATOM 448 CA HIS A 31 19.213 21.510 23.815 1.00 0.00 C ATOM 449 C HIS A 31 18.153 21.441 24.922 1.00 0.00 C ATOM 450 O HIS A 31 18.233 20.622 25.838 1.00 0.00 O ATOM 451 CB HIS A 31 19.532 20.126 23.219 1.00 0.00 C ATOM 452 CG HIS A 31 20.154 20.167 21.841 1.00 0.00 C ATOM 453 ND1 HIS A 31 19.505 19.810 20.652 1.00 0.00 N ATOM 454 CD2 HIS A 31 21.434 20.540 21.549 1.00 0.00 C ATOM 455 CE1 HIS A 31 20.419 19.976 19.677 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.582 20.412 20.185 1.00 0.00 N ATOM 0 H HIS A 31 20.925 21.465 24.993 1.00 0.00 H new ATOM 0 HA HIS A 31 18.824 22.116 22.997 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.208 19.600 23.894 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.612 19.543 23.172 1.00 0.00 H new ATOM 0 HD2 HIS A 31 22.185 20.871 22.251 1.00 0.00 H new ATOM 0 HE1 HIS A 31 20.240 19.784 18.629 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.429 20.614 19.654 1.00 0.00 H new ATOM 464 N GLY A 32 17.168 22.335 24.857 1.00 0.00 N ATOM 465 CA GLY A 32 16.060 22.435 25.808 1.00 0.00 C ATOM 466 C GLY A 32 16.534 22.961 27.158 1.00 0.00 C ATOM 467 O GLY A 32 17.054 24.077 27.240 1.00 0.00 O ATOM 0 H GLY A 32 17.117 23.034 24.116 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.292 23.097 25.407 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.600 21.455 25.938 1.00 0.00 H new ATOM 471 N THR A 33 16.382 22.152 28.206 1.00 0.00 N ATOM 472 CA THR A 33 16.883 22.414 29.570 1.00 0.00 C ATOM 473 C THR A 33 18.137 21.594 29.904 1.00 0.00 C ATOM 474 O THR A 33 18.479 21.433 31.077 1.00 0.00 O ATOM 475 CB THR A 33 15.789 22.166 30.616 1.00 0.00 C ATOM 476 OG1 THR A 33 15.465 20.794 30.593 1.00 0.00 O ATOM 477 CG2 THR A 33 14.530 22.985 30.341 1.00 0.00 C ATOM 0 H THR A 33 15.890 21.262 28.134 1.00 0.00 H new ATOM 0 HA THR A 33 17.167 23.466 29.599 1.00 0.00 H new ATOM 0 HB THR A 33 16.168 22.471 31.591 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.767 20.611 31.256 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.785 22.775 31.108 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.776 24.047 30.355 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.129 22.719 29.363 1.00 0.00 H new ATOM 485 N LYS A 34 18.801 21.037 28.878 1.00 0.00 N ATOM 486 CA LYS A 34 19.942 20.113 28.981 1.00 0.00 C ATOM 487 C LYS A 34 21.093 20.512 28.051 1.00 0.00 C ATOM 488 O LYS A 34 20.920 21.274 27.102 1.00 0.00 O ATOM 489 CB LYS A 34 19.471 18.680 28.655 1.00 0.00 C ATOM 490 CG LYS A 34 18.329 18.138 29.534 1.00 0.00 C ATOM 491 CD LYS A 34 18.735 17.965 31.004 1.00 0.00 C ATOM 492 CE LYS A 34 17.656 17.249 31.819 1.00 0.00 C ATOM 493 NZ LYS A 34 16.415 18.041 31.957 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.545 21.228 27.909 1.00 0.00 H new ATOM 0 HA LYS A 34 20.321 20.159 30.002 1.00 0.00 H new ATOM 0 HB2 LYS A 34 19.149 18.651 27.614 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.324 18.007 28.744 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.479 18.817 29.475 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.998 17.178 29.139 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.665 17.399 31.059 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.931 18.943 31.443 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.422 16.297 31.344 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.048 17.022 32.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.272 18.290 32.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.493 18.910 31.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.606 17.480 31.620 1.00 0.00 H new ATOM 507 N CYS A 35 22.273 19.954 28.306 1.00 0.00 N ATOM 508 CA CYS A 35 23.435 20.053 27.421 1.00 0.00 C ATOM 509 C CYS A 35 23.429 18.927 26.371 1.00 0.00 C ATOM 510 O CYS A 35 22.848 17.854 26.587 1.00 0.00 O ATOM 511 CB CYS A 35 24.691 20.021 28.298 1.00 0.00 C ATOM 512 SG CYS A 35 26.279 20.538 27.602 1.00 0.00 S ATOM 0 H CYS A 35 22.454 19.409 29.149 1.00 0.00 H new ATOM 0 HA CYS A 35 23.410 20.986 26.858 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.497 20.647 29.169 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.810 19.000 28.660 1.00 0.00 H new ATOM 517 N LYS A 36 24.113 19.170 25.254 1.00 0.00 N ATOM 518 CA LYS A 36 24.435 18.230 24.182 1.00 0.00 C ATOM 519 C LYS A 36 25.814 18.643 23.662 1.00 0.00 C ATOM 520 O LYS A 36 26.129 19.832 23.664 1.00 0.00 O ATOM 521 CB LYS A 36 23.337 18.321 23.100 1.00 0.00 C ATOM 522 CG LYS A 36 22.950 16.989 22.438 1.00 0.00 C ATOM 523 CD LYS A 36 23.922 16.475 21.371 1.00 0.00 C ATOM 524 CE LYS A 36 23.898 17.305 20.082 1.00 0.00 C ATOM 525 NZ LYS A 36 24.853 16.765 19.087 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.485 20.100 25.061 1.00 0.00 H new ATOM 0 HA LYS A 36 24.467 17.191 24.510 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.444 18.757 23.549 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.672 19.009 22.324 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.857 16.231 23.215 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.966 17.102 21.984 1.00 0.00 H new ATOM 0 HD2 LYS A 36 24.933 16.478 21.778 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.677 15.440 21.134 1.00 0.00 H new ATOM 0 HE2 LYS A 36 22.892 17.305 19.663 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.149 18.341 20.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 24.758 17.290 18.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 25.824 16.866 19.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.649 15.759 18.920 1.00 0.00 H new ATOM 539 N CYS A 37 26.645 17.695 23.255 1.00 0.00 N ATOM 540 CA CYS A 37 27.998 17.972 22.770 1.00 0.00 C ATOM 541 C CYS A 37 28.098 18.002 21.233 1.00 0.00 C ATOM 542 O CYS A 37 27.437 17.230 20.529 1.00 0.00 O ATOM 543 CB CYS A 37 29.008 17.020 23.420 1.00 0.00 C ATOM 544 SG CYS A 37 28.938 16.953 25.237 1.00 0.00 S ATOM 0 H CYS A 37 26.402 16.704 23.250 1.00 0.00 H new ATOM 0 HA CYS A 37 28.255 18.985 23.080 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.844 16.016 23.027 1.00 0.00 H new ATOM 0 HB3 CYS A 37 30.012 17.319 23.120 1.00 0.00 H new ATOM 549 N GLY A 38 28.940 18.905 20.726 1.00 0.00 N ATOM 550 CA GLY A 38 29.157 19.201 19.307 1.00 0.00 C ATOM 551 C GLY A 38 30.389 18.515 18.712 1.00 0.00 C ATOM 552 O GLY A 38 30.483 17.287 18.641 1.00 0.00 O ATOM 0 H GLY A 38 29.523 19.484 21.330 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.275 18.896 18.743 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.258 20.279 19.182 1.00 0.00 H new ATOM 556 N VAL A 39 31.341 19.337 18.272 1.00 0.00 N ATOM 557 CA VAL A 39 32.650 18.958 17.727 1.00 0.00 C ATOM 558 C VAL A 39 33.779 19.181 18.747 1.00 0.00 C ATOM 559 O VAL A 39 33.576 19.895 19.731 1.00 0.00 O ATOM 560 CB VAL A 39 32.931 19.726 16.413 1.00 0.00 C ATOM 561 CG1 VAL A 39 31.953 19.294 15.316 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.876 21.249 16.577 1.00 0.00 C ATOM 0 H VAL A 39 31.214 20.349 18.286 1.00 0.00 H new ATOM 0 HA VAL A 39 32.622 17.891 17.507 1.00 0.00 H new ATOM 0 HB VAL A 39 33.951 19.469 16.127 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.167 19.845 14.400 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.063 18.226 15.131 1.00 0.00 H new ATOM 0 HG13 VAL A 39 30.932 19.503 15.636 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.082 21.726 15.619 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.885 21.542 16.923 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.622 21.564 17.307 1.00 0.00 H new ATOM 572 N PRO A 40 34.962 18.571 18.556 1.00 0.00 N ATOM 573 CA PRO A 40 36.182 18.867 19.304 1.00 0.00 C ATOM 574 C PRO A 40 36.467 20.373 19.412 1.00 0.00 C ATOM 575 O PRO A 40 36.278 21.119 18.447 1.00 0.00 O ATOM 576 CB PRO A 40 37.301 18.157 18.532 1.00 0.00 C ATOM 577 CG PRO A 40 36.593 16.951 17.919 1.00 0.00 C ATOM 578 CD PRO A 40 35.192 17.484 17.625 1.00 0.00 C ATOM 0 HA PRO A 40 36.094 18.524 20.335 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.734 18.802 17.767 1.00 0.00 H new ATOM 0 HB3 PRO A 40 38.115 17.854 19.191 1.00 0.00 H new ATOM 0 HG2 PRO A 40 37.092 16.608 17.013 1.00 0.00 H new ATOM 0 HG3 PRO A 40 36.567 16.106 18.607 1.00 0.00 H new ATOM 0 HD2 PRO A 40 35.118 17.833 16.595 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.445 16.701 17.751 1.00 0.00 H new ATOM 586 N ILE A 41 36.954 20.839 20.567 1.00 0.00 N ATOM 587 CA ILE A 41 37.237 22.269 20.778 1.00 0.00 C ATOM 588 C ILE A 41 38.404 22.767 19.910 1.00 0.00 C ATOM 589 O ILE A 41 38.368 23.892 19.406 1.00 0.00 O ATOM 590 CB ILE A 41 37.390 22.603 22.277 1.00 0.00 C ATOM 591 CG1 ILE A 41 38.445 21.804 23.065 1.00 0.00 C ATOM 592 CG2 ILE A 41 36.039 22.389 22.977 1.00 0.00 C ATOM 593 CD1 ILE A 41 39.909 22.154 22.775 1.00 0.00 C ATOM 0 H ILE A 41 37.162 20.249 21.373 1.00 0.00 H new ATOM 0 HA ILE A 41 36.368 22.830 20.434 1.00 0.00 H new ATOM 0 HB ILE A 41 37.737 23.636 22.282 1.00 0.00 H new ATOM 0 HG12 ILE A 41 38.262 21.950 24.130 1.00 0.00 H new ATOM 0 HG13 ILE A 41 38.298 20.744 22.858 1.00 0.00 H new ATOM 0 HG21 ILE A 41 36.137 22.623 24.037 1.00 0.00 H new ATOM 0 HG22 ILE A 41 35.290 23.042 22.530 1.00 0.00 H new ATOM 0 HG23 ILE A 41 35.730 21.350 22.862 1.00 0.00 H new ATOM 0 HD11 ILE A 41 40.560 21.529 23.386 1.00 0.00 H new ATOM 0 HD12 ILE A 41 40.123 21.979 21.721 1.00 0.00 H new ATOM 0 HD13 ILE A 41 40.086 23.203 23.012 1.00 0.00 H new ATOM 605 N SER A 42 39.378 21.895 19.653 1.00 0.00 N ATOM 606 CA SER A 42 40.496 21.998 18.711 1.00 0.00 C ATOM 607 C SER A 42 41.436 23.213 18.822 1.00 0.00 C ATOM 608 O SER A 42 42.216 23.482 17.906 1.00 0.00 O ATOM 609 CB SER A 42 39.947 21.719 17.305 1.00 0.00 C ATOM 610 OG SER A 42 40.834 20.971 16.498 1.00 0.00 O ATOM 0 H SER A 42 39.408 21.005 20.151 1.00 0.00 H new ATOM 0 HA SER A 42 41.221 21.236 18.997 1.00 0.00 H new ATOM 0 HB2 SER A 42 39.003 21.181 17.391 1.00 0.00 H new ATOM 0 HB3 SER A 42 39.730 22.667 16.812 1.00 0.00 H new ATOM 0 HG SER A 42 40.430 20.824 15.617 1.00 0.00 H new ATOM 616 N TYR A 43 41.414 23.920 19.963 1.00 0.00 N ATOM 617 CA TYR A 43 42.373 25.005 20.278 1.00 0.00 C ATOM 618 C TYR A 43 42.523 25.436 21.763 1.00 0.00 C ATOM 619 O TYR A 43 43.619 25.853 22.164 1.00 0.00 O ATOM 620 CB TYR A 43 42.100 26.234 19.392 1.00 0.00 C ATOM 621 CG TYR A 43 41.232 27.315 19.986 1.00 0.00 C ATOM 622 CD1 TYR A 43 39.861 27.093 20.187 1.00 0.00 C ATOM 623 CD2 TYR A 43 41.809 28.543 20.353 1.00 0.00 C ATOM 624 CE1 TYR A 43 39.067 28.094 20.772 1.00 0.00 C ATOM 625 CE2 TYR A 43 41.017 29.547 20.933 1.00 0.00 C ATOM 626 CZ TYR A 43 39.639 29.331 21.143 1.00 0.00 C ATOM 627 OH TYR A 43 38.877 30.310 21.698 1.00 0.00 O ATOM 0 H TYR A 43 40.729 23.758 20.701 1.00 0.00 H new ATOM 0 HA TYR A 43 43.338 24.549 20.056 1.00 0.00 H new ATOM 0 HB2 TYR A 43 43.058 26.677 19.120 1.00 0.00 H new ATOM 0 HB3 TYR A 43 41.633 25.891 18.468 1.00 0.00 H new ATOM 0 HD1 TYR A 43 39.417 26.154 19.892 1.00 0.00 H new ATOM 0 HD2 TYR A 43 42.863 28.715 20.189 1.00 0.00 H new ATOM 0 HE1 TYR A 43 38.015 27.917 20.939 1.00 0.00 H new ATOM 0 HE2 TYR A 43 41.464 30.487 21.219 1.00 0.00 H new ATOM 0 HH TYR A 43 39.437 31.091 21.891 1.00 0.00 H new ATOM 637 N LEU A 44 41.460 25.358 22.579 1.00 0.00 N ATOM 638 CA LEU A 44 41.388 25.888 23.956 1.00 0.00 C ATOM 639 C LEU A 44 40.792 24.875 24.937 1.00 0.00 C ATOM 640 O LEU A 44 41.545 24.412 25.827 1.00 0.00 O ATOM 641 CB LEU A 44 40.629 27.240 23.898 1.00 0.00 C ATOM 642 CG LEU A 44 40.554 28.125 25.157 1.00 0.00 C ATOM 643 CD1 LEU A 44 39.557 27.626 26.200 1.00 0.00 C ATOM 644 CD2 LEU A 44 41.915 28.309 25.823 1.00 0.00 C ATOM 645 OXT LEU A 44 39.603 24.512 24.808 1.00 0.00 O1- ATOM 0 H LEU A 44 40.592 24.907 22.290 1.00 0.00 H new ATOM 0 HA LEU A 44 42.388 26.068 24.352 1.00 0.00 H new ATOM 0 HB2 LEU A 44 41.084 27.836 23.107 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.606 27.027 23.588 1.00 0.00 H new ATOM 0 HG LEU A 44 40.200 29.086 24.785 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.560 28.299 27.057 1.00 0.00 H new ATOM 0 HD12 LEU A 44 38.558 27.597 25.764 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.840 26.625 26.524 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.806 28.940 26.705 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.310 27.337 26.119 1.00 0.00 H new ATOM 0 HD23 LEU A 44 42.603 28.781 25.121 1.00 0.00 H new TER 657 LEU A 44