USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 352 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 44 SER OG : rot 180:sc= 0.34 USER MOD Set 1.2: A 47 THR OG1 : rot -89:sc= -0.777 USER MOD Set 2.1: A 35 CYS SG : rot 90:sc= 1.58 USER MOD Set 2.2: A 38 CYS SG : rot 28:sc= 0.415 USER MOD Set 2.3: A 51 HIS : no HD1:sc= -0.205 K(o=1.4,f=0.4) USER MOD Set 2.4: A 55 HIS : no HD1:sc= -0.421 K(o=1.4,f=0.4) USER MOD Set 3.1: A 6 CYS SG : rot -140:sc= 0.263 USER MOD Set 3.2: A 9 CYS SG : rot 140:sc= 0.408 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.182 X(o=2,f=1.5) USER MOD Set 3.4: A 25 THR OG1 : rot -76:sc= 1.17 USER MOD Set 3.5: A 26 HIS : no HD1:sc= -0.0167 K(o=2,f=1.3) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 10 SER OG : rot -45:sc= 1.22 USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00686 USER MOD Single : A 15 SER OG : rot 29:sc= 0.24 USER MOD Single : A 17 ASN : amide:sc= 0.795 K(o=0.8,f=-3.7!) USER MOD Single : A 24 GLN : amide:sc= -0.672 K(o=-0.67,f=-4.7!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -160:sc= -0.262 (180deg=-1.03) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -83:sc= 0.947 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.621 16.103 6.697 1.00 0.00 N ATOM 57 CA LYS A 5 -1.388 15.678 7.383 1.00 0.00 C ATOM 58 C LYS A 5 -1.093 14.193 7.132 1.00 0.00 C ATOM 59 O LYS A 5 -1.999 13.399 6.832 1.00 0.00 O ATOM 60 CB LYS A 5 -1.514 15.946 8.910 1.00 0.00 C ATOM 61 CG LYS A 5 -0.203 15.776 9.731 1.00 0.00 C ATOM 62 CD LYS A 5 -0.452 15.760 11.267 1.00 0.00 C ATOM 63 CE LYS A 5 -1.259 14.532 11.719 1.00 0.00 C ATOM 64 NZ LYS A 5 -1.578 14.559 13.171 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.558 16.258 6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.883 16.962 9.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.268 15.273 9.318 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.287 14.848 9.437 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.481 16.588 9.487 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.506 15.773 11.787 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.984 16.667 11.555 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.186 14.481 11.148 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.695 13.628 11.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.122 13.709 13.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.695 14.580 13.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.140 15.407 13.387 1.00 0.00 H new ATOM 78 N CYS A 6 0.191 13.840 7.233 1.00 0.00 N ATOM 79 CA CYS A 6 0.658 12.450 7.233 1.00 0.00 C ATOM 80 C CYS A 6 0.843 11.990 8.697 1.00 0.00 C ATOM 81 O CYS A 6 1.777 12.450 9.353 1.00 0.00 O ATOM 82 CB CYS A 6 2.007 12.346 6.480 1.00 0.00 C ATOM 83 SG CYS A 6 2.636 10.647 6.331 1.00 0.00 S ATOM 0 H CYS A 6 0.946 14.520 7.318 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.073 11.816 6.732 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.889 12.768 5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.749 12.954 6.998 1.00 0.00 H new ATOM 0 HG CYS A 6 3.925 10.645 6.500 1.00 0.00 H new ATOM 88 N ASN A 7 -0.054 11.114 9.200 1.00 0.00 N ATOM 89 CA ASN A 7 0.006 10.569 10.585 1.00 0.00 C ATOM 90 C ASN A 7 1.380 9.926 10.915 1.00 0.00 C ATOM 91 O ASN A 7 1.962 10.214 11.968 1.00 0.00 O ATOM 92 CB ASN A 7 -1.138 9.536 10.785 1.00 0.00 C ATOM 93 CG ASN A 7 -1.172 8.914 12.191 1.00 0.00 C ATOM 94 OD1 ASN A 7 -0.540 7.894 12.442 1.00 0.00 O ATOM 95 ND2 ASN A 7 -1.903 9.519 13.113 1.00 0.00 N ATOM 0 H ASN A 7 -0.844 10.761 8.660 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.121 11.404 11.274 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.093 10.023 10.590 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.030 8.740 10.048 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.950 9.138 14.058 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.420 10.367 12.879 1.00 0.00 H new ATOM 102 N VAL A 8 1.880 9.085 9.989 1.00 0.00 N ATOM 103 CA VAL A 8 3.131 8.307 10.176 1.00 0.00 C ATOM 104 C VAL A 8 4.350 9.219 10.436 1.00 0.00 C ATOM 105 O VAL A 8 5.013 9.097 11.465 1.00 0.00 O ATOM 106 CB VAL A 8 3.419 7.396 8.924 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.696 6.541 9.100 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.210 6.500 8.608 1.00 0.00 C ATOM 0 H VAL A 8 1.431 8.922 9.088 1.00 0.00 H new ATOM 0 HA VAL A 8 2.979 7.681 11.055 1.00 0.00 H new ATOM 0 HB VAL A 8 3.591 8.064 8.080 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.851 5.931 8.210 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.555 7.196 9.245 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.583 5.893 9.969 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.433 5.880 7.740 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.997 5.861 9.465 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.341 7.123 8.395 1.00 0.00 H new ATOM 118 N CYS A 9 4.620 10.126 9.484 1.00 0.00 N ATOM 119 CA CYS A 9 5.723 11.111 9.599 1.00 0.00 C ATOM 120 C CYS A 9 5.481 12.117 10.731 1.00 0.00 C ATOM 121 O CYS A 9 6.435 12.550 11.368 1.00 0.00 O ATOM 122 CB CYS A 9 5.882 11.898 8.284 1.00 0.00 C ATOM 123 SG CYS A 9 6.426 10.905 6.870 1.00 0.00 S ATOM 0 H CYS A 9 4.088 10.203 8.617 1.00 0.00 H new ATOM 0 HA CYS A 9 6.627 10.542 9.817 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.928 12.364 8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.599 12.703 8.443 1.00 0.00 H new ATOM 0 HG CYS A 9 5.780 11.276 5.805 1.00 0.00 H new ATOM 128 N SER A 10 4.182 12.464 10.907 1.00 0.00 N ATOM 129 CA SER A 10 3.635 13.582 11.739 1.00 0.00 C ATOM 130 C SER A 10 3.695 14.920 10.964 1.00 0.00 C ATOM 131 O SER A 10 3.108 15.920 11.381 1.00 0.00 O ATOM 132 CB SER A 10 4.300 13.713 13.141 1.00 0.00 C ATOM 133 OG SER A 10 5.564 14.366 13.090 1.00 0.00 O ATOM 0 H SER A 10 3.436 11.943 10.446 1.00 0.00 H new ATOM 0 HA SER A 10 2.593 13.329 11.935 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.635 14.268 13.804 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.426 12.720 13.573 1.00 0.00 H new ATOM 0 HG SER A 10 6.089 14.004 12.346 1.00 0.00 H new ATOM 139 N ARG A 11 4.418 14.910 9.826 1.00 0.00 N ATOM 140 CA ARG A 11 4.624 16.077 8.958 1.00 0.00 C ATOM 141 C ARG A 11 3.545 16.115 7.860 1.00 0.00 C ATOM 142 O ARG A 11 2.645 15.277 7.852 1.00 0.00 O ATOM 143 CB ARG A 11 6.062 16.016 8.363 1.00 0.00 C ATOM 144 CG ARG A 11 7.183 15.882 9.427 1.00 0.00 C ATOM 145 CD ARG A 11 7.191 17.058 10.431 1.00 0.00 C ATOM 146 NE ARG A 11 8.081 16.804 11.582 1.00 0.00 N ATOM 147 CZ ARG A 11 8.038 17.474 12.752 1.00 0.00 C ATOM 148 NH1 ARG A 11 7.188 18.473 12.937 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 8.858 17.143 13.733 1.00 0.00 N ATOM 0 H ARG A 11 4.883 14.070 9.481 1.00 0.00 H new ATOM 0 HA ARG A 11 4.530 16.999 9.532 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.124 15.171 7.677 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.239 16.917 7.776 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.054 14.946 9.970 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.150 15.829 8.927 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.510 17.967 9.921 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.177 17.234 10.790 1.00 0.00 H new ATOM 0 HE ARG A 11 8.780 16.067 11.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.552 18.747 12.188 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.169 18.968 13.828 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.524 16.381 13.606 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.826 17.650 14.618 1.00 0.00 H new ATOM 163 N THR A 12 3.656 17.074 6.932 1.00 0.00 N ATOM 164 CA THR A 12 2.665 17.275 5.859 1.00 0.00 C ATOM 165 C THR A 12 3.327 17.883 4.608 1.00 0.00 C ATOM 166 O THR A 12 4.428 18.452 4.683 1.00 0.00 O ATOM 167 CB THR A 12 1.475 18.166 6.349 1.00 0.00 C ATOM 168 OG1 THR A 12 0.464 18.236 5.335 1.00 0.00 O ATOM 169 CG2 THR A 12 1.915 19.595 6.738 1.00 0.00 C ATOM 0 H THR A 12 4.433 17.734 6.901 1.00 0.00 H new ATOM 0 HA THR A 12 2.262 16.299 5.589 1.00 0.00 H new ATOM 0 HB THR A 12 1.078 17.693 7.247 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.277 18.794 5.650 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.047 20.165 7.070 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.646 19.544 7.545 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.363 20.086 5.874 1.00 0.00 H new ATOM 177 N PHE A 13 2.647 17.732 3.455 1.00 0.00 N ATOM 178 CA PHE A 13 3.116 18.252 2.158 1.00 0.00 C ATOM 179 C PHE A 13 2.494 19.648 1.928 1.00 0.00 C ATOM 180 O PHE A 13 1.392 19.920 2.411 1.00 0.00 O ATOM 181 CB PHE A 13 2.715 17.262 1.016 1.00 0.00 C ATOM 182 CG PHE A 13 3.612 17.301 -0.228 1.00 0.00 C ATOM 183 CD1 PHE A 13 3.474 18.295 -1.191 1.00 0.00 C ATOM 184 CD2 PHE A 13 4.575 16.315 -0.446 1.00 0.00 C ATOM 185 CE1 PHE A 13 4.265 18.317 -2.322 1.00 0.00 C ATOM 186 CE2 PHE A 13 5.368 16.336 -1.577 1.00 0.00 C ATOM 187 CZ PHE A 13 5.211 17.335 -2.519 1.00 0.00 C ATOM 0 H PHE A 13 1.753 17.244 3.398 1.00 0.00 H new ATOM 0 HA PHE A 13 4.202 18.344 2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.721 16.248 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.691 17.478 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.732 19.067 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.702 15.525 0.279 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.142 19.103 -3.052 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.113 15.569 -1.726 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.827 17.346 -3.406 1.00 0.00 H new ATOM 197 N PHE A 14 3.191 20.513 1.172 1.00 0.00 N ATOM 198 CA PHE A 14 2.738 21.904 0.900 1.00 0.00 C ATOM 199 C PHE A 14 1.501 21.928 -0.025 1.00 0.00 C ATOM 200 O PHE A 14 0.695 22.866 0.005 1.00 0.00 O ATOM 201 CB PHE A 14 3.899 22.718 0.285 1.00 0.00 C ATOM 202 CG PHE A 14 5.169 22.707 1.143 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.326 23.603 2.200 1.00 0.00 C ATOM 204 CD2 PHE A 14 6.204 21.807 0.884 1.00 0.00 C ATOM 205 CE1 PHE A 14 6.468 23.584 2.977 1.00 0.00 C ATOM 206 CE2 PHE A 14 7.343 21.792 1.665 1.00 0.00 C ATOM 207 CZ PHE A 14 7.479 22.689 2.702 1.00 0.00 C ATOM 0 H PHE A 14 4.080 20.278 0.731 1.00 0.00 H new ATOM 0 HA PHE A 14 2.442 22.360 1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.132 22.317 -0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.575 23.749 0.142 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.546 24.319 2.413 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.113 21.113 0.062 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.569 24.273 3.803 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.127 21.077 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 14 8.379 22.691 3.300 1.00 0.00 H new ATOM 217 N SER A 15 1.394 20.887 -0.853 1.00 0.00 N ATOM 218 CA SER A 15 0.230 20.603 -1.704 1.00 0.00 C ATOM 219 C SER A 15 -0.646 19.522 -1.038 1.00 0.00 C ATOM 220 O SER A 15 -0.141 18.648 -0.323 1.00 0.00 O ATOM 221 CB SER A 15 0.696 20.129 -3.103 1.00 0.00 C ATOM 222 OG SER A 15 -0.395 19.709 -3.915 1.00 0.00 O ATOM 0 H SER A 15 2.136 20.195 -0.955 1.00 0.00 H new ATOM 0 HA SER A 15 -0.357 21.513 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.228 20.939 -3.602 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.402 19.306 -2.990 1.00 0.00 H new ATOM 0 HG SER A 15 -1.202 20.204 -3.660 1.00 0.00 H new ATOM 228 N GLU A 16 -1.950 19.580 -1.321 1.00 0.00 N ATOM 229 CA GLU A 16 -2.932 18.608 -0.809 1.00 0.00 C ATOM 230 C GLU A 16 -2.814 17.296 -1.611 1.00 0.00 C ATOM 231 O GLU A 16 -2.892 16.198 -1.052 1.00 0.00 O ATOM 232 CB GLU A 16 -4.384 19.181 -0.868 1.00 0.00 C ATOM 233 CG GLU A 16 -4.986 19.438 -2.279 1.00 0.00 C ATOM 234 CD GLU A 16 -4.322 20.584 -3.080 1.00 0.00 C ATOM 235 OE1 GLU A 16 -4.738 21.749 -2.937 1.00 0.00 O ATOM 236 OE2 GLU A 16 -3.372 20.327 -3.856 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.360 20.303 -1.913 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.716 18.404 0.240 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.042 18.491 -0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.400 20.121 -0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.912 18.519 -2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.047 19.661 -2.169 1.00 0.00 H new ATOM 243 N ASN A 17 -2.559 17.442 -2.925 1.00 0.00 N ATOM 244 CA ASN A 17 -2.413 16.314 -3.860 1.00 0.00 C ATOM 245 C ASN A 17 -1.055 15.649 -3.643 1.00 0.00 C ATOM 246 O ASN A 17 -0.941 14.426 -3.668 1.00 0.00 O ATOM 247 CB ASN A 17 -2.534 16.797 -5.325 1.00 0.00 C ATOM 248 CG ASN A 17 -3.852 17.510 -5.625 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.892 17.205 -5.041 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.821 18.458 -6.545 1.00 0.00 N ATOM 0 H ASN A 17 -2.448 18.353 -3.369 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.209 15.594 -3.670 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.707 17.471 -5.546 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.434 15.940 -5.991 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.675 18.960 -6.789 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.943 18.688 -7.011 1.00 0.00 H new ATOM 257 N GLY A 18 -0.030 16.499 -3.464 1.00 0.00 N ATOM 258 CA GLY A 18 1.330 16.059 -3.151 1.00 0.00 C ATOM 259 C GLY A 18 1.419 15.076 -1.980 1.00 0.00 C ATOM 260 O GLY A 18 2.232 14.151 -2.015 1.00 0.00 O ATOM 0 H GLY A 18 -0.127 17.512 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.761 15.592 -4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.939 16.934 -2.923 1.00 0.00 H new ATOM 264 N LEU A 19 0.580 15.291 -0.945 1.00 0.00 N ATOM 265 CA LEU A 19 0.479 14.394 0.227 1.00 0.00 C ATOM 266 C LEU A 19 -0.142 13.040 -0.178 1.00 0.00 C ATOM 267 O LEU A 19 0.285 11.994 0.310 1.00 0.00 O ATOM 268 CB LEU A 19 -0.343 15.096 1.354 1.00 0.00 C ATOM 269 CG LEU A 19 -0.189 14.565 2.837 1.00 0.00 C ATOM 270 CD1 LEU A 19 -0.937 13.239 3.111 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.298 14.459 3.250 1.00 0.00 C ATOM 0 H LEU A 19 -0.048 16.093 -0.898 1.00 0.00 H new ATOM 0 HA LEU A 19 1.477 14.187 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.077 16.153 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.397 15.032 1.086 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.672 15.315 3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.782 12.942 4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.003 13.378 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.554 12.462 2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.366 14.091 4.274 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.813 13.769 2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.764 15.442 3.186 1.00 0.00 H new ATOM 283 N ARG A 20 -1.139 13.089 -1.075 1.00 0.00 N ATOM 284 CA ARG A 20 -1.806 11.873 -1.615 1.00 0.00 C ATOM 285 C ARG A 20 -0.802 10.956 -2.350 1.00 0.00 C ATOM 286 O ARG A 20 -0.845 9.728 -2.193 1.00 0.00 O ATOM 287 CB ARG A 20 -2.993 12.247 -2.537 1.00 0.00 C ATOM 288 CG ARG A 20 -4.152 12.930 -1.782 1.00 0.00 C ATOM 289 CD ARG A 20 -5.465 12.942 -2.568 1.00 0.00 C ATOM 290 NE ARG A 20 -5.454 13.879 -3.711 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.228 13.771 -4.804 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.978 12.697 -5.016 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -6.239 14.745 -5.691 1.00 0.00 N ATOM 0 H ARG A 20 -1.510 13.962 -1.450 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.203 11.316 -0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.638 12.912 -3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.365 11.346 -3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.310 12.417 -0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.868 13.956 -1.547 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.670 11.936 -2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.280 13.209 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.809 14.668 -3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.975 11.931 -4.342 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.558 12.637 -5.853 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.663 15.574 -5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.824 14.670 -6.523 1.00 0.00 H new ATOM 307 N GLU A 21 0.114 11.566 -3.132 1.00 0.00 N ATOM 308 CA GLU A 21 1.223 10.840 -3.787 1.00 0.00 C ATOM 309 C GLU A 21 2.248 10.341 -2.738 1.00 0.00 C ATOM 310 O GLU A 21 2.733 9.204 -2.805 1.00 0.00 O ATOM 311 CB GLU A 21 1.917 11.750 -4.840 1.00 0.00 C ATOM 312 CG GLU A 21 3.056 11.061 -5.635 1.00 0.00 C ATOM 313 CD GLU A 21 3.790 12.002 -6.605 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.626 12.804 -6.145 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 3.537 11.949 -7.828 1.00 0.00 O ATOM 0 H GLU A 21 0.106 12.567 -3.326 1.00 0.00 H new ATOM 0 HA GLU A 21 0.810 9.970 -4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.165 12.108 -5.543 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.323 12.626 -4.334 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.777 10.644 -4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.640 10.226 -6.198 1.00 0.00 H new ATOM 322 N HIS A 22 2.545 11.221 -1.763 1.00 0.00 N ATOM 323 CA HIS A 22 3.442 10.937 -0.621 1.00 0.00 C ATOM 324 C HIS A 22 2.926 9.756 0.239 1.00 0.00 C ATOM 325 O HIS A 22 3.717 9.051 0.864 1.00 0.00 O ATOM 326 CB HIS A 22 3.623 12.229 0.231 1.00 0.00 C ATOM 327 CG HIS A 22 4.346 12.047 1.543 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.710 12.065 1.689 1.00 0.00 N ATOM 329 CD2 HIS A 22 3.845 11.780 2.774 1.00 0.00 C ATOM 330 CE1 HIS A 22 5.986 11.806 2.975 1.00 0.00 C ATOM 331 NE2 HIS A 22 4.882 11.613 3.682 1.00 0.00 N ATOM 0 H HIS A 22 2.163 12.166 -1.744 1.00 0.00 H new ATOM 0 HA HIS A 22 4.413 10.632 -1.010 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.167 12.963 -0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.638 12.650 0.434 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.392 12.243 0.952 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.794 11.708 3.013 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.984 11.760 3.384 1.00 0.00 H new ATOM 339 N LEU A 23 1.600 9.532 0.239 1.00 0.00 N ATOM 340 CA LEU A 23 0.938 8.518 1.083 1.00 0.00 C ATOM 341 C LEU A 23 1.320 7.083 0.640 1.00 0.00 C ATOM 342 O LEU A 23 1.257 6.136 1.443 1.00 0.00 O ATOM 343 CB LEU A 23 -0.596 8.773 1.035 1.00 0.00 C ATOM 344 CG LEU A 23 -1.522 7.889 1.957 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.744 8.687 2.459 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.997 6.609 1.238 1.00 0.00 C ATOM 0 H LEU A 23 0.951 10.053 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 23 1.276 8.605 2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.769 9.818 1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.925 8.639 0.004 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.916 7.596 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.361 8.048 3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.405 9.548 3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.331 9.029 1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.632 6.029 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.563 6.881 0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.132 6.011 0.950 1.00 0.00 H new ATOM 358 N GLN A 24 1.784 6.942 -0.622 1.00 0.00 N ATOM 359 CA GLN A 24 2.110 5.644 -1.227 1.00 0.00 C ATOM 360 C GLN A 24 3.403 5.037 -0.638 1.00 0.00 C ATOM 361 O GLN A 24 3.613 3.825 -0.713 1.00 0.00 O ATOM 362 CB GLN A 24 2.230 5.806 -2.755 1.00 0.00 C ATOM 363 CG GLN A 24 0.925 6.238 -3.462 1.00 0.00 C ATOM 364 CD GLN A 24 -0.226 5.204 -3.416 1.00 0.00 C ATOM 365 OE1 GLN A 24 -0.407 4.471 -2.448 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.987 5.104 -4.489 1.00 0.00 N ATOM 0 H GLN A 24 1.941 7.733 -1.247 1.00 0.00 H new ATOM 0 HA GLN A 24 1.303 4.949 -0.996 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.004 6.543 -2.969 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.563 4.860 -3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.576 7.166 -3.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.152 6.458 -4.505 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.827 5.719 -5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.736 4.412 -4.521 1.00 0.00 H new ATOM 375 N THR A 25 4.247 5.892 -0.039 1.00 0.00 N ATOM 376 CA THR A 25 5.514 5.478 0.595 1.00 0.00 C ATOM 377 C THR A 25 5.277 4.718 1.927 1.00 0.00 C ATOM 378 O THR A 25 6.222 4.164 2.509 1.00 0.00 O ATOM 379 CB THR A 25 6.433 6.717 0.849 1.00 0.00 C ATOM 380 OG1 THR A 25 5.855 7.571 1.848 1.00 0.00 O ATOM 381 CG2 THR A 25 6.660 7.542 -0.428 1.00 0.00 C ATOM 0 H THR A 25 4.071 6.895 0.021 1.00 0.00 H new ATOM 0 HA THR A 25 6.009 4.796 -0.096 1.00 0.00 H new ATOM 0 HB THR A 25 7.394 6.330 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.119 8.084 1.454 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.304 8.392 -0.202 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.135 6.918 -1.185 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.702 7.902 -0.804 1.00 0.00 H new ATOM 389 N HIS A 26 4.008 4.687 2.402 1.00 0.00 N ATOM 390 CA HIS A 26 3.645 4.116 3.720 1.00 0.00 C ATOM 391 C HIS A 26 2.647 2.959 3.591 1.00 0.00 C ATOM 392 O HIS A 26 2.111 2.495 4.607 1.00 0.00 O ATOM 393 CB HIS A 26 3.045 5.216 4.628 1.00 0.00 C ATOM 394 CG HIS A 26 3.955 6.383 4.847 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.102 6.333 5.595 1.00 0.00 N ATOM 396 CD2 HIS A 26 3.849 7.656 4.416 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.638 7.548 5.598 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.916 8.398 4.898 1.00 0.00 N ATOM 0 H HIS A 26 3.211 5.056 1.884 1.00 0.00 H new ATOM 0 HA HIS A 26 4.559 3.723 4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.114 5.571 4.185 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.792 4.778 5.594 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.055 8.039 3.792 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.553 7.807 6.111 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.102 9.389 4.744 1.00 0.00 H new ATOM 501 N TYR A 33 11.599 -9.551 -1.938 1.00 0.00 N ATOM 502 CA TYR A 33 12.475 -9.929 -3.053 1.00 0.00 C ATOM 503 C TYR A 33 12.728 -11.440 -3.039 1.00 0.00 C ATOM 504 O TYR A 33 13.408 -11.968 -2.148 1.00 0.00 O ATOM 505 CB TYR A 33 13.796 -9.127 -2.981 1.00 0.00 C ATOM 506 CG TYR A 33 13.579 -7.601 -3.065 1.00 0.00 C ATOM 507 CD1 TYR A 33 13.129 -7.005 -4.249 1.00 0.00 C ATOM 508 CD2 TYR A 33 13.793 -6.769 -1.968 1.00 0.00 C ATOM 509 CE1 TYR A 33 12.921 -5.646 -4.328 1.00 0.00 C ATOM 510 CE2 TYR A 33 13.581 -5.409 -2.048 1.00 0.00 C ATOM 511 CZ TYR A 33 13.143 -4.857 -3.222 1.00 0.00 C ATOM 512 OH TYR A 33 12.930 -3.503 -3.295 1.00 0.00 O ATOM 0 HA TYR A 33 11.987 -9.686 -3.997 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.309 -9.365 -2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 33 14.450 -9.441 -3.794 1.00 0.00 H new ATOM 0 HD1 TYR A 33 12.942 -7.622 -5.116 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.132 -7.198 -1.037 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.585 -5.201 -5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 33 13.760 -4.781 -1.188 1.00 0.00 H new ATOM 0 HH TYR A 33 13.132 -3.093 -2.428 1.00 0.00 H new ATOM 522 N MET A 34 12.165 -12.121 -4.041 1.00 0.00 N ATOM 523 CA MET A 34 12.135 -13.582 -4.118 1.00 0.00 C ATOM 524 C MET A 34 12.861 -14.055 -5.392 1.00 0.00 C ATOM 525 O MET A 34 12.761 -13.413 -6.446 1.00 0.00 O ATOM 526 CB MET A 34 10.658 -14.048 -4.092 1.00 0.00 C ATOM 527 CG MET A 34 10.463 -15.559 -3.915 1.00 0.00 C ATOM 528 SD MET A 34 8.725 -16.036 -3.765 1.00 0.00 S ATOM 529 CE MET A 34 8.209 -15.052 -2.357 1.00 0.00 C ATOM 0 H MET A 34 11.711 -11.665 -4.832 1.00 0.00 H new ATOM 0 HA MET A 34 12.654 -14.021 -3.266 1.00 0.00 H new ATOM 0 HB2 MET A 34 10.143 -13.532 -3.281 1.00 0.00 H new ATOM 0 HB3 MET A 34 10.178 -13.740 -5.021 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.904 -16.079 -4.766 1.00 0.00 H new ATOM 0 HG3 MET A 34 11.002 -15.887 -3.026 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.304 -15.480 -1.926 1.00 0.00 H new ATOM 0 HE2 MET A 34 9.001 -15.046 -1.608 1.00 0.00 H new ATOM 0 HE3 MET A 34 8.008 -14.031 -2.681 1.00 0.00 H new ATOM 539 N CYS A 35 13.592 -15.177 -5.266 1.00 0.00 N ATOM 540 CA CYS A 35 14.426 -15.757 -6.332 1.00 0.00 C ATOM 541 C CYS A 35 13.614 -16.121 -7.593 1.00 0.00 C ATOM 542 O CYS A 35 12.571 -16.769 -7.481 1.00 0.00 O ATOM 543 CB CYS A 35 15.129 -17.016 -5.806 1.00 0.00 C ATOM 544 SG CYS A 35 15.879 -18.041 -7.105 1.00 0.00 S ATOM 0 H CYS A 35 13.619 -15.717 -4.401 1.00 0.00 H new ATOM 0 HA CYS A 35 15.154 -14.998 -6.618 1.00 0.00 H new ATOM 0 HB2 CYS A 35 15.904 -16.719 -5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 35 14.408 -17.618 -5.253 1.00 0.00 H new ATOM 0 HG CYS A 35 17.104 -17.656 -7.309 1.00 0.00 H new ATOM 549 N PRO A 36 14.086 -15.704 -8.811 1.00 0.00 N ATOM 550 CA PRO A 36 13.427 -16.049 -10.098 1.00 0.00 C ATOM 551 C PRO A 36 13.354 -17.571 -10.370 1.00 0.00 C ATOM 552 O PRO A 36 12.328 -18.063 -10.838 1.00 0.00 O ATOM 553 CB PRO A 36 14.302 -15.326 -11.164 1.00 0.00 C ATOM 554 CG PRO A 36 14.988 -14.229 -10.407 1.00 0.00 C ATOM 555 CD PRO A 36 15.267 -14.807 -9.040 1.00 0.00 C ATOM 0 HA PRO A 36 12.383 -15.736 -10.104 1.00 0.00 H new ATOM 0 HB2 PRO A 36 15.023 -16.008 -11.614 1.00 0.00 H new ATOM 0 HB3 PRO A 36 13.691 -14.927 -11.974 1.00 0.00 H new ATOM 0 HG2 PRO A 36 15.910 -13.926 -10.902 1.00 0.00 H new ATOM 0 HG3 PRO A 36 14.357 -13.343 -10.339 1.00 0.00 H new ATOM 0 HD2 PRO A 36 16.206 -15.361 -9.019 1.00 0.00 H new ATOM 0 HD3 PRO A 36 15.338 -14.030 -8.279 1.00 0.00 H new ATOM 563 N ILE A 37 14.458 -18.305 -10.101 1.00 0.00 N ATOM 564 CA ILE A 37 14.558 -19.728 -10.454 1.00 0.00 C ATOM 565 C ILE A 37 13.964 -20.664 -9.374 1.00 0.00 C ATOM 566 O ILE A 37 13.086 -21.473 -9.683 1.00 0.00 O ATOM 567 CB ILE A 37 16.065 -20.097 -10.720 1.00 0.00 C ATOM 568 CG1 ILE A 37 16.682 -19.153 -11.805 1.00 0.00 C ATOM 569 CG2 ILE A 37 16.219 -21.581 -11.133 1.00 0.00 C ATOM 570 CD1 ILE A 37 18.174 -19.326 -12.033 1.00 0.00 C ATOM 0 H ILE A 37 15.288 -17.930 -9.641 1.00 0.00 H new ATOM 0 HA ILE A 37 13.965 -19.879 -11.356 1.00 0.00 H new ATOM 0 HB ILE A 37 16.611 -19.954 -9.788 1.00 0.00 H new ATOM 0 HG12 ILE A 37 16.164 -19.321 -12.749 1.00 0.00 H new ATOM 0 HG13 ILE A 37 16.491 -18.119 -11.517 1.00 0.00 H new ATOM 0 HG21 ILE A 37 17.272 -21.802 -11.309 1.00 0.00 H new ATOM 0 HG22 ILE A 37 15.842 -22.222 -10.336 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.652 -21.765 -12.045 1.00 0.00 H new ATOM 0 HD11 ILE A 37 18.508 -18.629 -12.802 1.00 0.00 H new ATOM 0 HD12 ILE A 37 18.709 -19.126 -11.105 1.00 0.00 H new ATOM 0 HD13 ILE A 37 18.377 -20.347 -12.356 1.00 0.00 H new ATOM 582 N CYS A 38 14.407 -20.544 -8.097 1.00 0.00 N ATOM 583 CA CYS A 38 13.990 -21.486 -7.029 1.00 0.00 C ATOM 584 C CYS A 38 13.369 -20.798 -5.782 1.00 0.00 C ATOM 585 O CYS A 38 13.153 -21.449 -4.757 1.00 0.00 O ATOM 586 CB CYS A 38 15.157 -22.436 -6.673 1.00 0.00 C ATOM 587 SG CYS A 38 16.677 -21.747 -5.900 1.00 0.00 S ATOM 0 H CYS A 38 15.046 -19.813 -7.785 1.00 0.00 H new ATOM 0 HA CYS A 38 13.171 -22.082 -7.432 1.00 0.00 H new ATOM 0 HB2 CYS A 38 14.765 -23.199 -6.000 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.457 -22.943 -7.590 1.00 0.00 H new ATOM 0 HG CYS A 38 16.374 -20.678 -5.225 1.00 0.00 H new ATOM 592 N GLY A 39 13.089 -19.487 -5.891 1.00 0.00 N ATOM 593 CA GLY A 39 12.161 -18.756 -5.003 1.00 0.00 C ATOM 594 C GLY A 39 12.454 -18.708 -3.496 1.00 0.00 C ATOM 595 O GLY A 39 11.538 -18.840 -2.678 1.00 0.00 O ATOM 0 H GLY A 39 13.506 -18.895 -6.609 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.105 -17.728 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.170 -19.192 -5.132 1.00 0.00 H new ATOM 599 N GLU A 40 13.723 -18.529 -3.133 1.00 0.00 N ATOM 600 CA GLU A 40 14.132 -18.096 -1.785 1.00 0.00 C ATOM 601 C GLU A 40 13.786 -16.611 -1.592 1.00 0.00 C ATOM 602 O GLU A 40 14.116 -15.788 -2.451 1.00 0.00 O ATOM 603 CB GLU A 40 15.663 -18.290 -1.584 1.00 0.00 C ATOM 604 CG GLU A 40 16.172 -19.747 -1.615 1.00 0.00 C ATOM 605 CD GLU A 40 15.947 -20.479 -2.938 1.00 0.00 C ATOM 606 OE1 GLU A 40 16.140 -19.853 -4.003 1.00 0.00 O ATOM 607 OE2 GLU A 40 15.597 -21.679 -2.920 1.00 0.00 O1- ATOM 0 H GLU A 40 14.508 -18.680 -3.767 1.00 0.00 H new ATOM 0 HA GLU A 40 13.599 -18.703 -1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 40 16.185 -17.728 -2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 40 15.942 -17.849 -0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 40 17.239 -19.749 -1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 40 15.680 -20.306 -0.819 1.00 0.00 H new ATOM 614 N ARG A 41 13.118 -16.288 -0.478 1.00 0.00 N ATOM 615 CA ARG A 41 12.804 -14.890 -0.106 1.00 0.00 C ATOM 616 C ARG A 41 13.951 -14.323 0.754 1.00 0.00 C ATOM 617 O ARG A 41 14.404 -14.969 1.702 1.00 0.00 O ATOM 618 CB ARG A 41 11.419 -14.759 0.615 1.00 0.00 C ATOM 619 CG ARG A 41 11.302 -15.298 2.070 1.00 0.00 C ATOM 620 CD ARG A 41 11.328 -16.827 2.173 1.00 0.00 C ATOM 621 NE ARG A 41 11.123 -17.317 3.550 1.00 0.00 N ATOM 622 CZ ARG A 41 10.800 -18.583 3.879 1.00 0.00 C ATOM 623 NH1 ARG A 41 10.687 -19.517 2.941 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 10.605 -18.916 5.152 1.00 0.00 N ATOM 0 H ARG A 41 12.779 -16.979 0.192 1.00 0.00 H new ATOM 0 HA ARG A 41 12.718 -14.302 -1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 41 11.146 -13.704 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 41 10.675 -15.274 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 41 12.120 -14.890 2.664 1.00 0.00 H new ATOM 0 HG3 ARG A 41 10.375 -14.930 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.555 -17.242 1.527 1.00 0.00 H new ATOM 0 HD3 ARG A 41 12.285 -17.194 1.801 1.00 0.00 H new ATOM 0 HE ARG A 41 11.234 -16.646 4.310 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.845 -19.278 1.962 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.442 -20.473 3.200 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.700 -18.212 5.884 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.361 -19.876 5.396 1.00 0.00 H new ATOM 638 N PHE A 42 14.451 -13.143 0.368 1.00 0.00 N ATOM 639 CA PHE A 42 15.544 -12.447 1.065 1.00 0.00 C ATOM 640 C PHE A 42 15.087 -11.041 1.497 1.00 0.00 C ATOM 641 O PHE A 42 14.233 -10.443 0.831 1.00 0.00 O ATOM 642 CB PHE A 42 16.801 -12.367 0.159 1.00 0.00 C ATOM 643 CG PHE A 42 17.619 -13.661 0.103 1.00 0.00 C ATOM 644 CD1 PHE A 42 17.339 -14.655 -0.823 1.00 0.00 C ATOM 645 CD2 PHE A 42 18.676 -13.874 0.996 1.00 0.00 C ATOM 646 CE1 PHE A 42 18.083 -15.811 -0.866 1.00 0.00 C ATOM 647 CE2 PHE A 42 19.423 -15.036 0.952 1.00 0.00 C ATOM 648 CZ PHE A 42 19.124 -16.005 0.018 1.00 0.00 C ATOM 0 H PHE A 42 14.105 -12.637 -0.447 1.00 0.00 H new ATOM 0 HA PHE A 42 15.808 -13.012 1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.490 -12.103 -0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 42 17.442 -11.561 0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 42 16.525 -14.519 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 42 18.911 -13.118 1.731 1.00 0.00 H new ATOM 0 HE1 PHE A 42 17.851 -16.572 -1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 42 20.237 -15.184 1.646 1.00 0.00 H new ATOM 0 HZ PHE A 42 19.704 -16.915 -0.022 1.00 0.00 H new ATOM 658 N PRO A 43 15.672 -10.478 2.615 1.00 0.00 N ATOM 659 CA PRO A 43 15.259 -9.167 3.182 1.00 0.00 C ATOM 660 C PRO A 43 15.559 -7.970 2.262 1.00 0.00 C ATOM 661 O PRO A 43 15.033 -6.891 2.497 1.00 0.00 O ATOM 662 CB PRO A 43 16.085 -9.065 4.495 1.00 0.00 C ATOM 663 CG PRO A 43 17.294 -9.901 4.221 1.00 0.00 C ATOM 664 CD PRO A 43 16.780 -11.075 3.424 1.00 0.00 C ATOM 0 HA PRO A 43 14.179 -9.126 3.327 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.355 -8.033 4.719 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.524 -9.441 5.351 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.043 -9.341 3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.766 -10.228 5.147 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.557 -11.503 2.790 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.421 -11.875 4.071 1.00 0.00 H new ATOM 672 N SER A 44 16.399 -8.150 1.229 1.00 0.00 N ATOM 673 CA SER A 44 16.791 -7.037 0.348 1.00 0.00 C ATOM 674 C SER A 44 17.128 -7.522 -1.058 1.00 0.00 C ATOM 675 O SER A 44 17.374 -8.712 -1.290 1.00 0.00 O ATOM 676 CB SER A 44 18.002 -6.285 0.948 1.00 0.00 C ATOM 677 OG SER A 44 19.087 -7.168 1.191 1.00 0.00 O ATOM 0 H SER A 44 16.817 -9.048 0.985 1.00 0.00 H new ATOM 0 HA SER A 44 15.940 -6.360 0.274 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.318 -5.496 0.265 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.708 -5.802 1.880 1.00 0.00 H new ATOM 0 HG SER A 44 19.839 -6.666 1.569 1.00 0.00 H new ATOM 683 N LEU A 45 17.162 -6.551 -1.987 1.00 0.00 N ATOM 684 CA LEU A 45 17.629 -6.745 -3.372 1.00 0.00 C ATOM 685 C LEU A 45 19.149 -6.474 -3.377 1.00 0.00 C ATOM 686 O LEU A 45 19.664 -5.583 -4.061 1.00 0.00 O ATOM 687 CB LEU A 45 16.825 -5.819 -4.343 1.00 0.00 C ATOM 688 CG LEU A 45 16.715 -6.257 -5.852 1.00 0.00 C ATOM 689 CD1 LEU A 45 18.001 -5.967 -6.663 1.00 0.00 C ATOM 690 CD2 LEU A 45 16.297 -7.744 -5.978 1.00 0.00 C ATOM 0 H LEU A 45 16.862 -5.595 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 45 17.455 -7.760 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 45 15.814 -5.718 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 45 17.279 -4.828 -4.314 1.00 0.00 H new ATOM 0 HG LEU A 45 15.930 -5.642 -6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 45 17.862 -6.291 -7.694 1.00 0.00 H new ATOM 0 HD12 LEU A 45 18.210 -4.897 -6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 45 18.839 -6.508 -6.223 1.00 0.00 H new ATOM 0 HD21 LEU A 45 16.230 -8.015 -7.032 1.00 0.00 H new ATOM 0 HD22 LEU A 45 17.040 -8.374 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 45 15.327 -7.891 -5.503 1.00 0.00 H new ATOM 702 N LEU A 46 19.827 -7.252 -2.533 1.00 0.00 N ATOM 703 CA LEU A 46 21.272 -7.214 -2.301 1.00 0.00 C ATOM 704 C LEU A 46 21.665 -8.659 -2.007 1.00 0.00 C ATOM 705 O LEU A 46 22.456 -9.258 -2.718 1.00 0.00 O ATOM 706 CB LEU A 46 21.639 -6.317 -1.067 1.00 0.00 C ATOM 707 CG LEU A 46 21.250 -4.806 -1.128 1.00 0.00 C ATOM 708 CD1 LEU A 46 21.502 -4.105 0.225 1.00 0.00 C ATOM 709 CD2 LEU A 46 22.000 -4.084 -2.260 1.00 0.00 C ATOM 0 H LEU A 46 19.362 -7.960 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 46 21.792 -6.793 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 46 21.167 -6.750 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 46 22.716 -6.380 -0.915 1.00 0.00 H new ATOM 0 HG LEU A 46 20.182 -4.753 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 46 21.221 -3.055 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 46 20.905 -4.585 1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 46 22.559 -4.180 0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 46 21.709 -3.034 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 46 23.074 -4.160 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 46 21.750 -4.546 -3.215 1.00 0.00 H new ATOM 721 N THR A 47 20.984 -9.210 -0.985 1.00 0.00 N ATOM 722 CA THR A 47 21.123 -10.599 -0.534 1.00 0.00 C ATOM 723 C THR A 47 20.509 -11.587 -1.546 1.00 0.00 C ATOM 724 O THR A 47 21.048 -12.677 -1.767 1.00 0.00 O ATOM 725 CB THR A 47 20.452 -10.741 0.871 1.00 0.00 C ATOM 726 OG1 THR A 47 19.126 -10.173 0.829 1.00 0.00 O ATOM 727 CG2 THR A 47 21.257 -10.030 1.973 1.00 0.00 C ATOM 0 H THR A 47 20.304 -8.683 -0.438 1.00 0.00 H new ATOM 0 HA THR A 47 22.182 -10.846 -0.459 1.00 0.00 H new ATOM 0 HB THR A 47 20.414 -11.804 1.109 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.172 -9.219 1.048 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.752 -10.156 2.931 1.00 0.00 H new ATOM 0 HG22 THR A 47 22.256 -10.462 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.333 -8.968 1.740 1.00 0.00 H new ATOM 735 N LEU A 48 19.370 -11.185 -2.147 1.00 0.00 N ATOM 736 CA LEU A 48 18.713 -11.935 -3.229 1.00 0.00 C ATOM 737 C LEU A 48 19.650 -12.034 -4.446 1.00 0.00 C ATOM 738 O LEU A 48 19.782 -13.103 -5.054 1.00 0.00 O ATOM 739 CB LEU A 48 17.348 -11.247 -3.573 1.00 0.00 C ATOM 740 CG LEU A 48 16.327 -12.043 -4.474 1.00 0.00 C ATOM 741 CD1 LEU A 48 16.667 -11.986 -5.981 1.00 0.00 C ATOM 742 CD2 LEU A 48 16.193 -13.504 -3.992 1.00 0.00 C ATOM 0 H LEU A 48 18.881 -10.327 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 48 18.500 -12.956 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 48 16.849 -11.006 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 48 17.566 -10.301 -4.070 1.00 0.00 H new ATOM 0 HG LEU A 48 15.364 -11.544 -4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 48 15.925 -12.554 -6.543 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.661 -10.949 -6.316 1.00 0.00 H new ATOM 0 HD13 LEU A 48 17.655 -12.415 -6.148 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.484 -14.033 -4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 48 17.165 -13.995 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.836 -13.516 -2.962 1.00 0.00 H new ATOM 754 N THR A 49 20.291 -10.901 -4.769 1.00 0.00 N ATOM 755 CA THR A 49 21.246 -10.804 -5.878 1.00 0.00 C ATOM 756 C THR A 49 22.479 -11.709 -5.643 1.00 0.00 C ATOM 757 O THR A 49 22.937 -12.389 -6.562 1.00 0.00 O ATOM 758 CB THR A 49 21.694 -9.326 -6.090 1.00 0.00 C ATOM 759 OG1 THR A 49 20.541 -8.468 -6.122 1.00 0.00 O ATOM 760 CG2 THR A 49 22.485 -9.162 -7.397 1.00 0.00 C ATOM 0 H THR A 49 20.160 -10.024 -4.265 1.00 0.00 H new ATOM 0 HA THR A 49 20.740 -11.151 -6.779 1.00 0.00 H new ATOM 0 HB THR A 49 22.342 -9.050 -5.258 1.00 0.00 H new ATOM 0 HG1 THR A 49 20.827 -7.540 -6.254 1.00 0.00 H new ATOM 0 HG21 THR A 49 22.782 -8.120 -7.514 1.00 0.00 H new ATOM 0 HG22 THR A 49 23.374 -9.792 -7.366 1.00 0.00 H new ATOM 0 HG23 THR A 49 21.860 -9.458 -8.240 1.00 0.00 H new ATOM 768 N GLU A 50 22.969 -11.716 -4.391 1.00 0.00 N ATOM 769 CA GLU A 50 24.092 -12.576 -3.957 1.00 0.00 C ATOM 770 C GLU A 50 23.776 -14.061 -4.188 1.00 0.00 C ATOM 771 O GLU A 50 24.637 -14.809 -4.650 1.00 0.00 O ATOM 772 CB GLU A 50 24.436 -12.334 -2.463 1.00 0.00 C ATOM 773 CG GLU A 50 25.033 -10.949 -2.157 1.00 0.00 C ATOM 774 CD GLU A 50 25.340 -10.742 -0.669 1.00 0.00 C ATOM 775 OE1 GLU A 50 26.458 -11.084 -0.223 1.00 0.00 O ATOM 776 OE2 GLU A 50 24.469 -10.245 0.071 1.00 0.00 O1- ATOM 0 H GLU A 50 22.599 -11.125 -3.647 1.00 0.00 H new ATOM 0 HA GLU A 50 24.958 -12.308 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 50 23.531 -12.463 -1.870 1.00 0.00 H new ATOM 0 HB3 GLU A 50 25.142 -13.099 -2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 50 25.950 -10.820 -2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 50 24.337 -10.179 -2.489 1.00 0.00 H new ATOM 783 N HIS A 51 22.537 -14.462 -3.863 1.00 0.00 N ATOM 784 CA HIS A 51 22.041 -15.828 -4.107 1.00 0.00 C ATOM 785 C HIS A 51 21.968 -16.132 -5.619 1.00 0.00 C ATOM 786 O HIS A 51 22.332 -17.228 -6.066 1.00 0.00 O ATOM 787 CB HIS A 51 20.646 -16.000 -3.448 1.00 0.00 C ATOM 788 CG HIS A 51 19.913 -17.255 -3.859 1.00 0.00 C ATOM 789 ND1 HIS A 51 20.325 -18.521 -3.535 1.00 0.00 N ATOM 790 CD2 HIS A 51 18.820 -17.411 -4.648 1.00 0.00 C ATOM 791 CE1 HIS A 51 19.502 -19.384 -4.128 1.00 0.00 C ATOM 792 NE2 HIS A 51 18.564 -18.764 -4.824 1.00 0.00 N ATOM 0 H HIS A 51 21.850 -13.849 -3.424 1.00 0.00 H new ATOM 0 HA HIS A 51 22.739 -16.537 -3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 51 20.767 -16.003 -2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 51 20.030 -15.136 -3.698 1.00 0.00 H new ATOM 0 HD2 HIS A 51 18.239 -16.606 -5.074 1.00 0.00 H new ATOM 0 HE1 HIS A 51 19.590 -20.458 -4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 51 17.815 -19.188 -5.371 1.00 0.00 H new ATOM 800 N LYS A 52 21.490 -15.142 -6.375 1.00 0.00 N ATOM 801 CA LYS A 52 21.214 -15.275 -7.808 1.00 0.00 C ATOM 802 C LYS A 52 22.500 -15.457 -8.640 1.00 0.00 C ATOM 803 O LYS A 52 22.512 -16.218 -9.607 1.00 0.00 O ATOM 804 CB LYS A 52 20.421 -14.039 -8.288 1.00 0.00 C ATOM 805 CG LYS A 52 19.960 -14.107 -9.757 1.00 0.00 C ATOM 806 CD LYS A 52 19.083 -12.906 -10.181 1.00 0.00 C ATOM 807 CE LYS A 52 19.795 -11.550 -10.042 1.00 0.00 C ATOM 808 NZ LYS A 52 18.949 -10.431 -10.543 1.00 0.00 N1+ ATOM 0 H LYS A 52 21.281 -14.214 -6.006 1.00 0.00 H new ATOM 0 HA LYS A 52 20.620 -16.177 -7.957 1.00 0.00 H new ATOM 0 HB2 LYS A 52 19.545 -13.915 -7.651 1.00 0.00 H new ATOM 0 HB3 LYS A 52 21.040 -13.152 -8.155 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.836 -14.154 -10.403 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.400 -15.029 -9.912 1.00 0.00 H new ATOM 0 HD2 LYS A 52 18.773 -13.040 -11.217 1.00 0.00 H new ATOM 0 HD3 LYS A 52 18.177 -12.896 -9.575 1.00 0.00 H new ATOM 0 HE2 LYS A 52 20.046 -11.376 -8.996 1.00 0.00 H new ATOM 0 HE3 LYS A 52 20.734 -11.573 -10.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 19.461 -9.533 -10.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 18.730 -10.584 -11.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 18.064 -10.394 -9.998 1.00 0.00 H new ATOM 822 N VAL A 53 23.578 -14.759 -8.256 1.00 0.00 N ATOM 823 CA VAL A 53 24.862 -14.834 -8.969 1.00 0.00 C ATOM 824 C VAL A 53 25.626 -16.139 -8.635 1.00 0.00 C ATOM 825 O VAL A 53 26.390 -16.646 -9.460 1.00 0.00 O ATOM 826 CB VAL A 53 25.746 -13.568 -8.677 1.00 0.00 C ATOM 827 CG1 VAL A 53 25.038 -12.267 -9.144 1.00 0.00 C ATOM 828 CG2 VAL A 53 26.148 -13.465 -7.188 1.00 0.00 C ATOM 0 H VAL A 53 23.586 -14.133 -7.451 1.00 0.00 H new ATOM 0 HA VAL A 53 24.642 -14.851 -10.036 1.00 0.00 H new ATOM 0 HB VAL A 53 26.663 -13.687 -9.254 1.00 0.00 H new ATOM 0 HG11 VAL A 53 25.675 -11.409 -8.928 1.00 0.00 H new ATOM 0 HG12 VAL A 53 24.851 -12.320 -10.217 1.00 0.00 H new ATOM 0 HG13 VAL A 53 24.091 -12.158 -8.615 1.00 0.00 H new ATOM 0 HG21 VAL A 53 26.758 -12.574 -7.037 1.00 0.00 H new ATOM 0 HG22 VAL A 53 25.251 -13.399 -6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 53 26.719 -14.349 -6.903 1.00 0.00 H new ATOM 838 N THR A 54 25.392 -16.674 -7.423 1.00 0.00 N ATOM 839 CA THR A 54 25.980 -17.954 -6.978 1.00 0.00 C ATOM 840 C THR A 54 25.108 -19.165 -7.374 1.00 0.00 C ATOM 841 O THR A 54 25.339 -20.276 -6.888 1.00 0.00 O ATOM 842 CB THR A 54 26.233 -17.943 -5.432 1.00 0.00 C ATOM 843 OG1 THR A 54 25.016 -17.627 -4.736 1.00 0.00 O ATOM 844 CG2 THR A 54 27.333 -16.940 -5.038 1.00 0.00 C ATOM 0 H THR A 54 24.792 -16.234 -6.725 1.00 0.00 H new ATOM 0 HA THR A 54 26.936 -18.060 -7.490 1.00 0.00 H new ATOM 0 HB THR A 54 26.572 -18.939 -5.148 1.00 0.00 H new ATOM 0 HG1 THR A 54 24.896 -16.655 -4.711 1.00 0.00 H new ATOM 0 HG21 THR A 54 27.477 -16.964 -3.958 1.00 0.00 H new ATOM 0 HG22 THR A 54 28.265 -17.209 -5.535 1.00 0.00 H new ATOM 0 HG23 THR A 54 27.036 -15.936 -5.342 1.00 0.00 H new ATOM 852 N HIS A 55 24.120 -18.945 -8.270 1.00 0.00 N ATOM 853 CA HIS A 55 23.246 -20.020 -8.783 1.00 0.00 C ATOM 854 C HIS A 55 24.062 -21.073 -9.594 1.00 0.00 C ATOM 855 O HIS A 55 24.644 -20.708 -10.631 1.00 0.00 O ATOM 856 CB HIS A 55 22.084 -19.414 -9.644 1.00 0.00 C ATOM 857 CG HIS A 55 20.723 -19.737 -9.124 1.00 0.00 C ATOM 858 ND1 HIS A 55 20.090 -20.915 -9.389 1.00 0.00 N ATOM 859 CD2 HIS A 55 19.898 -19.044 -8.305 1.00 0.00 C ATOM 860 CE1 HIS A 55 18.936 -20.920 -8.739 1.00 0.00 C ATOM 861 NE2 HIS A 55 18.765 -19.807 -8.063 1.00 0.00 N ATOM 862 OXT HIS A 55 24.104 -22.258 -9.191 1.00 0.00 O ATOM 0 H HIS A 55 23.908 -18.024 -8.654 1.00 0.00 H new ATOM 0 HA HIS A 55 22.805 -20.538 -7.931 1.00 0.00 H new ATOM 0 HB2 HIS A 55 22.200 -18.331 -9.685 1.00 0.00 H new ATOM 0 HB3 HIS A 55 22.170 -19.783 -10.666 1.00 0.00 H new ATOM 0 HD2 HIS A 55 20.090 -18.059 -7.906 1.00 0.00 H new ATOM 0 HE1 HIS A 55 18.227 -21.734 -8.762 1.00 0.00 H new ATOM 0 HE2 HIS A 55 17.966 -19.556 -7.481 1.00 0.00 H new