USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=14 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 35 CYS SG : rot 100:sc= 1.54 USER MOD Set 1.2: A 38 CYS SG : rot 24:sc= -0.138 USER MOD Set 1.3: A 51 HIS : no HD1:sc= -0.17 K(o=0.55,f=-0.93) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.687 K(o=0.55,f=-2) USER MOD Set 2.1: A 6 CYS SG : rot -135:sc= 0.297 USER MOD Set 2.2: A 9 CYS SG : rot 140:sc= 0.454 USER MOD Set 2.3: A 22 HIS : no HE2:sc= 0.21 K(o=0.96,f=0.41) USER MOD Set 2.4: A 26 HIS : no HD1:sc= 0.00141 X(o=0.96,f=0.9) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.000868 X(o=-0.00087,f=0) USER MOD Single : A 10 SER OG : rot -33:sc= 0.516 USER MOD Single : A 12 THR OG1 : rot -78:sc= 0.0239 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.408 X(o=0.41,f=-0.077) USER MOD Single : A 25 THR OG1 : rot -72:sc= 0.522 USER MOD Single : A 33 TYR OH : rot 62:sc= 0.0128 USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -160:sc= -0.471 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 -66:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.205 15.796 6.264 1.00 0.00 N ATOM 57 CA LYS A 5 -0.848 15.734 6.806 1.00 0.00 C ATOM 58 C LYS A 5 -0.556 14.288 7.182 1.00 0.00 C ATOM 59 O LYS A 5 -1.409 13.626 7.787 1.00 0.00 O ATOM 60 CB LYS A 5 -0.730 16.664 8.045 1.00 0.00 C ATOM 61 CG LYS A 5 0.641 16.627 8.768 1.00 0.00 C ATOM 62 CD LYS A 5 0.727 17.605 9.956 1.00 0.00 C ATOM 63 CE LYS A 5 0.549 19.074 9.541 1.00 0.00 C ATOM 64 NZ LYS A 5 0.678 19.993 10.700 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.123 16.073 6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.930 17.688 7.731 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.507 16.392 8.759 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.829 15.614 9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.428 16.864 8.053 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.037 17.345 10.689 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.693 17.487 10.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.294 19.332 8.788 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.430 19.206 9.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.552 20.975 10.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.049 19.763 11.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.621 19.886 11.125 1.00 0.00 H new ATOM 78 N CYS A 6 0.634 13.790 6.807 1.00 0.00 N ATOM 79 CA CYS A 6 1.066 12.440 7.159 1.00 0.00 C ATOM 80 C CYS A 6 1.373 12.373 8.662 1.00 0.00 C ATOM 81 O CYS A 6 2.442 12.813 9.083 1.00 0.00 O ATOM 82 CB CYS A 6 2.321 12.050 6.362 1.00 0.00 C ATOM 83 SG CYS A 6 2.877 10.349 6.663 1.00 0.00 S ATOM 0 H CYS A 6 1.314 14.313 6.255 1.00 0.00 H new ATOM 0 HA CYS A 6 0.264 11.743 6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.118 12.174 5.298 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.129 12.737 6.614 1.00 0.00 H new ATOM 0 HG CYS A 6 4.165 10.338 6.836 1.00 0.00 H new ATOM 88 N ASN A 7 0.401 11.888 9.455 1.00 0.00 N ATOM 89 CA ASN A 7 0.545 11.673 10.912 1.00 0.00 C ATOM 90 C ASN A 7 1.735 10.748 11.259 1.00 0.00 C ATOM 91 O ASN A 7 2.432 10.982 12.255 1.00 0.00 O ATOM 92 CB ASN A 7 -0.789 11.110 11.481 1.00 0.00 C ATOM 93 CG ASN A 7 -0.711 10.684 12.958 1.00 0.00 C ATOM 94 OD1 ASN A 7 -0.894 11.493 13.865 1.00 0.00 O ATOM 95 ND2 ASN A 7 -0.456 9.410 13.206 1.00 0.00 N ATOM 0 H ASN A 7 -0.520 11.630 9.100 1.00 0.00 H new ATOM 0 HA ASN A 7 0.764 12.634 11.377 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.566 11.867 11.373 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.094 10.252 10.882 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.407 9.078 14.169 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.308 8.760 12.434 1.00 0.00 H new ATOM 102 N VAL A 8 1.959 9.723 10.406 1.00 0.00 N ATOM 103 CA VAL A 8 3.016 8.696 10.609 1.00 0.00 C ATOM 104 C VAL A 8 4.412 9.347 10.750 1.00 0.00 C ATOM 105 O VAL A 8 5.177 9.013 11.657 1.00 0.00 O ATOM 106 CB VAL A 8 3.043 7.638 9.435 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.001 6.459 9.738 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.624 7.126 9.110 1.00 0.00 C ATOM 0 H VAL A 8 1.414 9.581 9.556 1.00 0.00 H new ATOM 0 HA VAL A 8 2.770 8.177 11.535 1.00 0.00 H new ATOM 0 HB VAL A 8 3.428 8.151 8.554 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.988 5.756 8.905 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.013 6.839 9.877 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.677 5.951 10.646 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.676 6.400 8.299 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.197 6.652 9.994 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.995 7.964 8.808 1.00 0.00 H new ATOM 118 N CYS A 9 4.722 10.275 9.827 1.00 0.00 N ATOM 119 CA CYS A 9 5.981 11.058 9.851 1.00 0.00 C ATOM 120 C CYS A 9 5.855 12.306 10.742 1.00 0.00 C ATOM 121 O CYS A 9 6.832 12.735 11.357 1.00 0.00 O ATOM 122 CB CYS A 9 6.357 11.502 8.429 1.00 0.00 C ATOM 123 SG CYS A 9 6.661 10.139 7.262 1.00 0.00 S ATOM 0 H CYS A 9 4.112 10.507 9.043 1.00 0.00 H new ATOM 0 HA CYS A 9 6.757 10.411 10.261 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.556 12.128 8.035 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.251 12.123 8.482 1.00 0.00 H new ATOM 0 HG CYS A 9 6.144 10.434 6.106 1.00 0.00 H new ATOM 128 N SER A 10 4.627 12.861 10.748 1.00 0.00 N ATOM 129 CA SER A 10 4.227 14.132 11.417 1.00 0.00 C ATOM 130 C SER A 10 4.685 15.371 10.607 1.00 0.00 C ATOM 131 O SER A 10 4.603 16.507 11.088 1.00 0.00 O ATOM 132 CB SER A 10 4.693 14.181 12.902 1.00 0.00 C ATOM 133 OG SER A 10 4.188 15.313 13.598 1.00 0.00 O ATOM 0 H SER A 10 3.844 12.420 10.266 1.00 0.00 H new ATOM 0 HA SER A 10 3.138 14.159 11.439 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.369 13.273 13.410 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.782 14.195 12.937 1.00 0.00 H new ATOM 0 HG SER A 10 4.116 16.071 12.981 1.00 0.00 H new ATOM 139 N ARG A 11 5.132 15.139 9.355 1.00 0.00 N ATOM 140 CA ARG A 11 5.575 16.186 8.434 1.00 0.00 C ATOM 141 C ARG A 11 4.382 16.709 7.606 1.00 0.00 C ATOM 142 O ARG A 11 3.443 15.954 7.327 1.00 0.00 O ATOM 143 CB ARG A 11 6.662 15.577 7.523 1.00 0.00 C ATOM 144 CG ARG A 11 7.304 16.539 6.518 1.00 0.00 C ATOM 145 CD ARG A 11 8.155 17.627 7.192 1.00 0.00 C ATOM 146 NE ARG A 11 8.879 18.452 6.213 1.00 0.00 N ATOM 147 CZ ARG A 11 10.061 19.060 6.434 1.00 0.00 C ATOM 148 NH1 ARG A 11 10.697 18.928 7.594 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 10.604 19.808 5.490 1.00 0.00 N ATOM 0 H ARG A 11 5.193 14.202 8.957 1.00 0.00 H new ATOM 0 HA ARG A 11 5.984 17.035 8.981 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.448 15.163 8.154 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.224 14.745 6.972 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.928 15.972 5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.522 17.012 5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.512 18.265 7.798 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.869 17.159 7.870 1.00 0.00 H new ATOM 0 HE ARG A 11 8.453 18.573 5.294 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.291 18.358 8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.591 19.396 7.742 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.128 19.925 4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.499 20.269 5.656 1.00 0.00 H new ATOM 163 N THR A 12 4.442 17.995 7.213 1.00 0.00 N ATOM 164 CA THR A 12 3.354 18.660 6.473 1.00 0.00 C ATOM 165 C THR A 12 3.579 18.593 4.946 1.00 0.00 C ATOM 166 O THR A 12 4.701 18.413 4.464 1.00 0.00 O ATOM 167 CB THR A 12 3.170 20.157 6.912 1.00 0.00 C ATOM 168 OG1 THR A 12 1.964 20.699 6.335 1.00 0.00 O ATOM 169 CG2 THR A 12 4.366 21.043 6.515 1.00 0.00 C ATOM 0 H THR A 12 5.242 18.600 7.399 1.00 0.00 H new ATOM 0 HA THR A 12 2.443 18.115 6.719 1.00 0.00 H new ATOM 0 HB THR A 12 3.103 20.159 8.000 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.126 20.932 5.397 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.185 22.067 6.843 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.272 20.665 6.989 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.488 21.025 5.432 1.00 0.00 H new ATOM 177 N PHE A 13 2.466 18.690 4.226 1.00 0.00 N ATOM 178 CA PHE A 13 2.417 18.880 2.760 1.00 0.00 C ATOM 179 C PHE A 13 2.613 20.366 2.372 1.00 0.00 C ATOM 180 O PHE A 13 2.883 21.226 3.226 1.00 0.00 O ATOM 181 CB PHE A 13 1.047 18.352 2.211 1.00 0.00 C ATOM 182 CG PHE A 13 -0.231 19.102 2.673 1.00 0.00 C ATOM 183 CD1 PHE A 13 -0.357 19.668 3.949 1.00 0.00 C ATOM 184 CD2 PHE A 13 -1.327 19.203 1.822 1.00 0.00 C ATOM 185 CE1 PHE A 13 -1.516 20.301 4.342 1.00 0.00 C ATOM 186 CE2 PHE A 13 -2.485 19.840 2.214 1.00 0.00 C ATOM 187 CZ PHE A 13 -2.581 20.391 3.475 1.00 0.00 C ATOM 0 H PHE A 13 1.539 18.638 4.649 1.00 0.00 H new ATOM 0 HA PHE A 13 3.234 18.314 2.313 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.083 18.383 1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.948 17.305 2.497 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.472 19.607 4.639 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.269 18.773 0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.589 20.727 5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.320 19.908 1.532 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.488 20.891 3.781 1.00 0.00 H new ATOM 197 N PHE A 14 2.481 20.644 1.067 1.00 0.00 N ATOM 198 CA PHE A 14 2.452 22.007 0.496 1.00 0.00 C ATOM 199 C PHE A 14 1.167 22.108 -0.340 1.00 0.00 C ATOM 200 O PHE A 14 0.363 23.030 -0.181 1.00 0.00 O ATOM 201 CB PHE A 14 3.689 22.296 -0.400 1.00 0.00 C ATOM 202 CG PHE A 14 5.036 22.144 0.299 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.547 23.170 1.093 1.00 0.00 C ATOM 204 CD2 PHE A 14 5.793 20.982 0.152 1.00 0.00 C ATOM 205 CE1 PHE A 14 6.775 23.040 1.714 1.00 0.00 C ATOM 206 CE2 PHE A 14 7.018 20.851 0.771 1.00 0.00 C ATOM 207 CZ PHE A 14 7.509 21.880 1.553 1.00 0.00 C ATOM 0 H PHE A 14 2.389 19.915 0.360 1.00 0.00 H new ATOM 0 HA PHE A 14 2.475 22.742 1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.663 21.624 -1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.610 23.312 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.976 24.077 1.224 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.414 20.173 -0.455 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.160 23.844 2.324 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.593 19.946 0.645 1.00 0.00 H new ATOM 0 HZ PHE A 14 8.468 21.777 2.039 1.00 0.00 H new ATOM 217 N SER A 15 1.007 21.122 -1.241 1.00 0.00 N ATOM 218 CA SER A 15 -0.208 20.890 -2.028 1.00 0.00 C ATOM 219 C SER A 15 -0.782 19.521 -1.629 1.00 0.00 C ATOM 220 O SER A 15 -0.023 18.639 -1.187 1.00 0.00 O ATOM 221 CB SER A 15 0.129 20.934 -3.537 1.00 0.00 C ATOM 222 OG SER A 15 1.115 19.972 -3.885 1.00 0.00 O ATOM 0 H SER A 15 1.744 20.447 -1.444 1.00 0.00 H new ATOM 0 HA SER A 15 -0.949 21.665 -1.831 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.776 20.753 -4.117 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.484 21.930 -3.802 1.00 0.00 H new ATOM 0 HG SER A 15 1.301 20.027 -4.846 1.00 0.00 H new ATOM 228 N GLU A 16 -2.115 19.336 -1.785 1.00 0.00 N ATOM 229 CA GLU A 16 -2.811 18.116 -1.322 1.00 0.00 C ATOM 230 C GLU A 16 -2.360 16.881 -2.115 1.00 0.00 C ATOM 231 O GLU A 16 -2.252 15.786 -1.549 1.00 0.00 O ATOM 232 CB GLU A 16 -4.354 18.263 -1.402 1.00 0.00 C ATOM 233 CG GLU A 16 -5.120 17.070 -0.779 1.00 0.00 C ATOM 234 CD GLU A 16 -6.639 17.177 -0.923 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.243 18.018 -0.235 1.00 0.00 O1- ATOM 236 OE2 GLU A 16 -7.235 16.424 -1.721 1.00 0.00 O ATOM 0 H GLU A 16 -2.729 20.019 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.538 17.979 -0.276 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.651 19.181 -0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.648 18.368 -2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.783 16.147 -1.250 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.868 16.999 0.279 1.00 0.00 H new ATOM 243 N ASN A 17 -2.048 17.072 -3.417 1.00 0.00 N ATOM 244 CA ASN A 17 -1.598 15.967 -4.289 1.00 0.00 C ATOM 245 C ASN A 17 -0.159 15.565 -3.938 1.00 0.00 C ATOM 246 O ASN A 17 0.238 14.427 -4.180 1.00 0.00 O ATOM 247 CB ASN A 17 -1.692 16.336 -5.787 1.00 0.00 C ATOM 248 CG ASN A 17 -3.117 16.665 -6.220 1.00 0.00 C ATOM 249 OD1 ASN A 17 -3.908 15.775 -6.535 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.452 17.936 -6.250 1.00 0.00 N ATOM 0 H ASN A 17 -2.100 17.977 -3.884 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.265 15.123 -4.114 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.048 17.192 -5.988 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.316 15.507 -6.386 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.391 18.209 -6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.773 18.649 -5.983 1.00 0.00 H new ATOM 257 N GLY A 18 0.608 16.529 -3.378 1.00 0.00 N ATOM 258 CA GLY A 18 1.941 16.266 -2.837 1.00 0.00 C ATOM 259 C GLY A 18 1.903 15.315 -1.644 1.00 0.00 C ATOM 260 O GLY A 18 2.775 14.443 -1.506 1.00 0.00 O ATOM 0 H GLY A 18 0.313 17.502 -3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.571 15.841 -3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.400 17.207 -2.535 1.00 0.00 H new ATOM 264 N LEU A 19 0.876 15.482 -0.782 1.00 0.00 N ATOM 265 CA LEU A 19 0.582 14.535 0.308 1.00 0.00 C ATOM 266 C LEU A 19 0.241 13.159 -0.277 1.00 0.00 C ATOM 267 O LEU A 19 0.779 12.151 0.165 1.00 0.00 O ATOM 268 CB LEU A 19 -0.593 15.081 1.170 1.00 0.00 C ATOM 269 CG LEU A 19 -0.979 14.310 2.496 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.879 13.072 2.253 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.278 13.927 3.318 1.00 0.00 C ATOM 0 H LEU A 19 0.233 16.273 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 19 1.458 14.427 0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.354 16.109 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.480 15.116 0.537 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.575 15.012 3.080 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.104 12.593 3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.808 13.385 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.359 12.366 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.025 13.399 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.921 13.282 2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.823 14.830 3.591 1.00 0.00 H new ATOM 283 N ARG A 20 -0.664 13.159 -1.271 1.00 0.00 N ATOM 284 CA ARG A 20 -1.154 11.939 -1.943 1.00 0.00 C ATOM 285 C ARG A 20 -0.021 11.160 -2.641 1.00 0.00 C ATOM 286 O ARG A 20 -0.077 9.931 -2.744 1.00 0.00 O ATOM 287 CB ARG A 20 -2.244 12.318 -2.966 1.00 0.00 C ATOM 288 CG ARG A 20 -3.501 12.948 -2.347 1.00 0.00 C ATOM 289 CD ARG A 20 -4.227 11.997 -1.380 1.00 0.00 C ATOM 290 NE ARG A 20 -4.602 10.715 -2.015 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.631 9.940 -1.642 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.504 10.358 -0.719 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -5.809 8.764 -2.222 1.00 0.00 N ATOM 0 H ARG A 20 -1.082 14.015 -1.636 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.570 11.283 -1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.821 13.016 -3.689 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.534 11.424 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.222 13.857 -1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.185 13.242 -3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.585 11.799 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.124 12.486 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.033 10.395 -2.799 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.392 11.276 -0.290 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.282 9.758 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.165 8.451 -2.949 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.590 8.170 -1.942 1.00 0.00 H new ATOM 307 N GLU A 21 0.994 11.897 -3.115 1.00 0.00 N ATOM 308 CA GLU A 21 2.194 11.335 -3.739 1.00 0.00 C ATOM 309 C GLU A 21 3.009 10.570 -2.677 1.00 0.00 C ATOM 310 O GLU A 21 3.383 9.405 -2.870 1.00 0.00 O ATOM 311 CB GLU A 21 3.032 12.498 -4.361 1.00 0.00 C ATOM 312 CG GLU A 21 4.206 12.066 -5.259 1.00 0.00 C ATOM 313 CD GLU A 21 3.764 11.306 -6.520 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.114 11.919 -7.393 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 4.055 10.098 -6.647 1.00 0.00 O ATOM 0 H GLU A 21 1.001 12.916 -3.073 1.00 0.00 H new ATOM 0 HA GLU A 21 1.923 10.637 -4.531 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.364 13.130 -4.946 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.425 13.112 -3.551 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.771 12.950 -5.556 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.882 11.435 -4.682 1.00 0.00 H new ATOM 322 N HIS A 22 3.219 11.254 -1.538 1.00 0.00 N ATOM 323 CA HIS A 22 3.964 10.731 -0.376 1.00 0.00 C ATOM 324 C HIS A 22 3.206 9.581 0.332 1.00 0.00 C ATOM 325 O HIS A 22 3.819 8.710 0.948 1.00 0.00 O ATOM 326 CB HIS A 22 4.237 11.908 0.605 1.00 0.00 C ATOM 327 CG HIS A 22 4.866 11.514 1.918 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.213 11.347 2.107 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.284 11.224 3.108 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.406 10.968 3.371 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.264 10.874 4.025 1.00 0.00 N ATOM 0 H HIS A 22 2.870 12.202 -1.396 1.00 0.00 H new ATOM 0 HA HIS A 22 4.907 10.307 -0.722 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.887 12.629 0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.295 12.416 0.809 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.940 11.488 1.405 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.224 11.260 3.310 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.374 10.764 3.804 1.00 0.00 H new ATOM 339 N LEU A 23 1.872 9.616 0.232 1.00 0.00 N ATOM 340 CA LEU A 23 0.947 8.703 0.938 1.00 0.00 C ATOM 341 C LEU A 23 1.213 7.222 0.597 1.00 0.00 C ATOM 342 O LEU A 23 1.085 6.328 1.453 1.00 0.00 O ATOM 343 CB LEU A 23 -0.508 9.102 0.557 1.00 0.00 C ATOM 344 CG LEU A 23 -1.615 8.630 1.529 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.446 9.285 2.919 1.00 0.00 C ATOM 346 CD2 LEU A 23 -3.022 8.902 0.952 1.00 0.00 C ATOM 0 H LEU A 23 1.387 10.295 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 23 1.103 8.801 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.558 10.188 0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.726 8.702 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.513 7.552 1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.237 8.937 3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.476 9.012 3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.506 10.369 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.778 8.559 1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.144 9.971 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.138 8.368 0.009 1.00 0.00 H new ATOM 358 N GLN A 24 1.627 6.996 -0.655 1.00 0.00 N ATOM 359 CA GLN A 24 1.721 5.661 -1.256 1.00 0.00 C ATOM 360 C GLN A 24 2.934 4.835 -0.746 1.00 0.00 C ATOM 361 O GLN A 24 2.926 3.606 -0.844 1.00 0.00 O ATOM 362 CB GLN A 24 1.740 5.819 -2.790 1.00 0.00 C ATOM 363 CG GLN A 24 0.626 6.743 -3.334 1.00 0.00 C ATOM 364 CD GLN A 24 -0.801 6.365 -2.895 1.00 0.00 C ATOM 365 OE1 GLN A 24 -1.140 5.193 -2.715 1.00 0.00 O ATOM 366 NE2 GLN A 24 -1.650 7.362 -2.720 1.00 0.00 N ATOM 0 H GLN A 24 1.910 7.745 -1.287 1.00 0.00 H new ATOM 0 HA GLN A 24 0.848 5.085 -0.949 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.709 6.215 -3.093 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.640 4.835 -3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.831 7.764 -3.012 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.669 6.738 -4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.347 8.323 -2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.609 7.170 -2.430 1.00 0.00 H new ATOM 375 N THR A 25 3.950 5.512 -0.165 1.00 0.00 N ATOM 376 CA THR A 25 5.162 4.849 0.367 1.00 0.00 C ATOM 377 C THR A 25 4.902 4.162 1.728 1.00 0.00 C ATOM 378 O THR A 25 5.750 3.408 2.215 1.00 0.00 O ATOM 379 CB THR A 25 6.347 5.855 0.507 1.00 0.00 C ATOM 380 OG1 THR A 25 5.899 7.040 1.174 1.00 0.00 O ATOM 381 CG2 THR A 25 6.969 6.228 -0.855 1.00 0.00 C ATOM 0 H THR A 25 3.954 6.526 -0.052 1.00 0.00 H new ATOM 0 HA THR A 25 5.432 4.080 -0.357 1.00 0.00 H new ATOM 0 HB THR A 25 7.122 5.363 1.094 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.322 7.555 0.573 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.788 6.930 -0.701 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.348 5.329 -1.340 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.210 6.689 -1.487 1.00 0.00 H new ATOM 389 N HIS A 26 3.719 4.415 2.324 1.00 0.00 N ATOM 390 CA HIS A 26 3.301 3.778 3.598 1.00 0.00 C ATOM 391 C HIS A 26 2.340 2.608 3.332 1.00 0.00 C ATOM 392 O HIS A 26 1.827 1.990 4.273 1.00 0.00 O ATOM 393 CB HIS A 26 2.660 4.814 4.550 1.00 0.00 C ATOM 394 CG HIS A 26 3.621 5.862 5.027 1.00 0.00 C ATOM 395 ND1 HIS A 26 4.521 5.665 6.044 1.00 0.00 N ATOM 396 CD2 HIS A 26 3.813 7.132 4.607 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.208 6.790 6.207 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.818 7.723 5.366 1.00 0.00 N ATOM 0 H HIS A 26 3.028 5.061 1.942 1.00 0.00 H new ATOM 0 HA HIS A 26 4.191 3.381 4.086 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.829 5.300 4.039 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.244 4.294 5.413 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.271 7.613 3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.990 6.922 6.940 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.175 8.675 5.287 1.00 0.00 H new ATOM 501 N TYR A 33 14.843 -8.888 0.491 1.00 0.00 N ATOM 502 CA TYR A 33 15.411 -9.792 -0.522 1.00 0.00 C ATOM 503 C TYR A 33 16.898 -9.442 -0.684 1.00 0.00 C ATOM 504 O TYR A 33 17.311 -8.665 -1.561 1.00 0.00 O ATOM 505 CB TYR A 33 14.618 -9.768 -1.876 1.00 0.00 C ATOM 506 CG TYR A 33 14.002 -8.412 -2.270 1.00 0.00 C ATOM 507 CD1 TYR A 33 14.720 -7.464 -3.001 1.00 0.00 C ATOM 508 CD2 TYR A 33 12.689 -8.088 -1.910 1.00 0.00 C ATOM 509 CE1 TYR A 33 14.155 -6.254 -3.352 1.00 0.00 C ATOM 510 CE2 TYR A 33 12.128 -6.881 -2.261 1.00 0.00 C ATOM 511 CZ TYR A 33 12.864 -5.967 -2.981 1.00 0.00 C ATOM 512 OH TYR A 33 12.305 -4.759 -3.344 1.00 0.00 O ATOM 0 HA TYR A 33 15.319 -10.824 -0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.289 -10.086 -2.674 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.818 -10.506 -1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.736 -7.681 -3.297 1.00 0.00 H new ATOM 0 HD2 TYR A 33 12.104 -8.799 -1.346 1.00 0.00 H new ATOM 0 HE1 TYR A 33 14.728 -5.534 -3.918 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.113 -6.652 -1.972 1.00 0.00 H new ATOM 0 HH TYR A 33 12.266 -4.697 -4.321 1.00 0.00 H new ATOM 522 N MET A 34 17.682 -9.994 0.240 1.00 0.00 N ATOM 523 CA MET A 34 19.140 -9.905 0.254 1.00 0.00 C ATOM 524 C MET A 34 19.681 -11.303 0.535 1.00 0.00 C ATOM 525 O MET A 34 19.169 -11.996 1.427 1.00 0.00 O ATOM 526 CB MET A 34 19.619 -8.890 1.328 1.00 0.00 C ATOM 527 CG MET A 34 21.138 -8.649 1.347 1.00 0.00 C ATOM 528 SD MET A 34 21.647 -7.458 2.608 1.00 0.00 S ATOM 529 CE MET A 34 23.411 -7.315 2.304 1.00 0.00 C ATOM 0 H MET A 34 17.309 -10.531 1.023 1.00 0.00 H new ATOM 0 HA MET A 34 19.511 -9.546 -0.706 1.00 0.00 H new ATOM 0 HB2 MET A 34 19.115 -7.938 1.160 1.00 0.00 H new ATOM 0 HB3 MET A 34 19.308 -9.246 2.310 1.00 0.00 H new ATOM 0 HG2 MET A 34 21.649 -9.596 1.522 1.00 0.00 H new ATOM 0 HG3 MET A 34 21.456 -8.292 0.368 1.00 0.00 H new ATOM 0 HE1 MET A 34 23.847 -6.611 3.013 1.00 0.00 H new ATOM 0 HE2 MET A 34 23.881 -8.291 2.426 1.00 0.00 H new ATOM 0 HE3 MET A 34 23.577 -6.956 1.288 1.00 0.00 H new ATOM 539 N CYS A 35 20.697 -11.723 -0.230 1.00 0.00 N ATOM 540 CA CYS A 35 21.283 -13.066 -0.142 1.00 0.00 C ATOM 541 C CYS A 35 21.869 -13.354 1.257 1.00 0.00 C ATOM 542 O CYS A 35 22.585 -12.522 1.797 1.00 0.00 O ATOM 543 CB CYS A 35 22.381 -13.215 -1.189 1.00 0.00 C ATOM 544 SG CYS A 35 23.432 -14.691 -0.975 1.00 0.00 S ATOM 0 H CYS A 35 21.140 -11.133 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 35 20.484 -13.785 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 35 21.922 -13.251 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 35 23.013 -12.327 -1.164 1.00 0.00 H new ATOM 0 HG CYS A 35 23.042 -15.624 -1.792 1.00 0.00 H new ATOM 549 N PRO A 36 21.564 -14.538 1.871 1.00 0.00 N ATOM 550 CA PRO A 36 22.147 -14.934 3.180 1.00 0.00 C ATOM 551 C PRO A 36 23.673 -15.178 3.112 1.00 0.00 C ATOM 552 O PRO A 36 24.409 -14.814 4.034 1.00 0.00 O ATOM 553 CB PRO A 36 21.374 -16.237 3.555 1.00 0.00 C ATOM 554 CG PRO A 36 20.162 -16.228 2.673 1.00 0.00 C ATOM 555 CD PRO A 36 20.596 -15.559 1.387 1.00 0.00 C ATOM 0 HA PRO A 36 22.039 -14.145 3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 36 21.984 -17.123 3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 36 21.097 -16.243 4.609 1.00 0.00 H new ATOM 0 HG2 PRO A 36 19.806 -17.241 2.486 1.00 0.00 H new ATOM 0 HG3 PRO A 36 19.342 -15.683 3.140 1.00 0.00 H new ATOM 0 HD2 PRO A 36 21.060 -16.265 0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 36 19.756 -15.106 0.861 1.00 0.00 H new ATOM 563 N ILE A 37 24.142 -15.808 2.003 1.00 0.00 N ATOM 564 CA ILE A 37 25.545 -16.226 1.856 1.00 0.00 C ATOM 565 C ILE A 37 26.481 -15.064 1.426 1.00 0.00 C ATOM 566 O ILE A 37 27.503 -14.818 2.089 1.00 0.00 O ATOM 567 CB ILE A 37 25.642 -17.412 0.821 1.00 0.00 C ATOM 568 CG1 ILE A 37 24.665 -18.582 1.209 1.00 0.00 C ATOM 569 CG2 ILE A 37 27.098 -17.922 0.711 1.00 0.00 C ATOM 570 CD1 ILE A 37 24.577 -19.715 0.197 1.00 0.00 C ATOM 0 H ILE A 37 23.558 -16.035 1.198 1.00 0.00 H new ATOM 0 HA ILE A 37 25.886 -16.556 2.837 1.00 0.00 H new ATOM 0 HB ILE A 37 25.338 -17.035 -0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 37 24.981 -18.995 2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 37 23.667 -18.168 1.354 1.00 0.00 H new ATOM 0 HG21 ILE A 37 27.144 -18.740 -0.008 1.00 0.00 H new ATOM 0 HG22 ILE A 37 27.744 -17.110 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 37 27.434 -18.276 1.686 1.00 0.00 H new ATOM 0 HD11 ILE A 37 23.879 -20.471 0.557 1.00 0.00 H new ATOM 0 HD12 ILE A 37 24.228 -19.323 -0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 37 25.562 -20.164 0.067 1.00 0.00 H new ATOM 582 N CYS A 38 26.144 -14.339 0.329 1.00 0.00 N ATOM 583 CA CYS A 38 26.998 -13.234 -0.175 1.00 0.00 C ATOM 584 C CYS A 38 26.265 -11.880 -0.420 1.00 0.00 C ATOM 585 O CYS A 38 26.862 -10.940 -0.954 1.00 0.00 O ATOM 586 CB CYS A 38 27.792 -13.730 -1.413 1.00 0.00 C ATOM 587 SG CYS A 38 26.872 -14.300 -2.900 1.00 0.00 S ATOM 0 H CYS A 38 25.297 -14.497 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 38 27.693 -12.980 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 38 28.451 -12.920 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 38 28.429 -14.552 -1.086 1.00 0.00 H new ATOM 0 HG CYS A 38 25.695 -13.749 -2.920 1.00 0.00 H new ATOM 592 N GLY A 39 24.984 -11.782 0.008 1.00 0.00 N ATOM 593 CA GLY A 39 24.253 -10.503 0.201 1.00 0.00 C ATOM 594 C GLY A 39 23.990 -9.611 -1.027 1.00 0.00 C ATOM 595 O GLY A 39 24.077 -8.375 -0.938 1.00 0.00 O ATOM 0 H GLY A 39 24.419 -12.601 0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 39 23.289 -10.738 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 39 24.809 -9.910 0.927 1.00 0.00 H new ATOM 599 N GLU A 40 23.655 -10.240 -2.159 1.00 0.00 N ATOM 600 CA GLU A 40 23.097 -9.554 -3.335 1.00 0.00 C ATOM 601 C GLU A 40 21.655 -9.087 -3.055 1.00 0.00 C ATOM 602 O GLU A 40 20.806 -9.887 -2.643 1.00 0.00 O ATOM 603 CB GLU A 40 23.099 -10.498 -4.574 1.00 0.00 C ATOM 604 CG GLU A 40 24.484 -10.943 -5.090 1.00 0.00 C ATOM 605 CD GLU A 40 25.309 -11.752 -4.085 1.00 0.00 C ATOM 606 OE1 GLU A 40 24.729 -12.639 -3.418 1.00 0.00 O ATOM 607 OE2 GLU A 40 26.516 -11.501 -3.944 1.00 0.00 O1- ATOM 0 H GLU A 40 23.763 -11.246 -2.288 1.00 0.00 H new ATOM 0 HA GLU A 40 23.723 -8.686 -3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.523 -11.390 -4.326 1.00 0.00 H new ATOM 0 HB3 GLU A 40 22.575 -9.996 -5.388 1.00 0.00 H new ATOM 0 HG2 GLU A 40 24.347 -11.540 -5.992 1.00 0.00 H new ATOM 0 HG3 GLU A 40 25.052 -10.058 -5.377 1.00 0.00 H new ATOM 614 N ARG A 41 21.410 -7.784 -3.247 1.00 0.00 N ATOM 615 CA ARG A 41 20.051 -7.203 -3.272 1.00 0.00 C ATOM 616 C ARG A 41 19.515 -7.312 -4.712 1.00 0.00 C ATOM 617 O ARG A 41 20.276 -7.131 -5.671 1.00 0.00 O ATOM 618 CB ARG A 41 20.062 -5.712 -2.820 1.00 0.00 C ATOM 619 CG ARG A 41 20.405 -5.449 -1.328 1.00 0.00 C ATOM 620 CD ARG A 41 21.863 -5.764 -0.949 1.00 0.00 C ATOM 621 NE ARG A 41 22.837 -5.003 -1.766 1.00 0.00 N ATOM 622 CZ ARG A 41 23.999 -4.503 -1.317 1.00 0.00 C ATOM 623 NH1 ARG A 41 24.300 -4.510 -0.024 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 24.845 -3.954 -2.173 1.00 0.00 N ATOM 0 H ARG A 41 22.149 -7.096 -3.391 1.00 0.00 H new ATOM 0 HA ARG A 41 19.411 -7.748 -2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 41 20.781 -5.173 -3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 41 19.081 -5.284 -3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 41 20.200 -4.403 -1.099 1.00 0.00 H new ATOM 0 HG3 ARG A 41 19.742 -6.048 -0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 41 22.019 -5.534 0.105 1.00 0.00 H new ATOM 0 HD3 ARG A 41 22.045 -6.832 -1.073 1.00 0.00 H new ATOM 0 HE ARG A 41 22.606 -4.847 -2.747 1.00 0.00 H new ATOM 0 HH11 ARG A 41 23.642 -4.901 0.651 1.00 0.00 H new ATOM 0 HH12 ARG A 41 25.189 -4.125 0.295 1.00 0.00 H new ATOM 0 HH21 ARG A 41 24.612 -3.913 -3.165 1.00 0.00 H new ATOM 0 HH22 ARG A 41 25.730 -3.571 -1.841 1.00 0.00 H new ATOM 638 N PHE A 42 18.221 -7.633 -4.862 1.00 0.00 N ATOM 639 CA PHE A 42 17.579 -7.831 -6.183 1.00 0.00 C ATOM 640 C PHE A 42 16.433 -6.813 -6.426 1.00 0.00 C ATOM 641 O PHE A 42 16.187 -5.979 -5.556 1.00 0.00 O ATOM 642 CB PHE A 42 17.108 -9.311 -6.267 1.00 0.00 C ATOM 643 CG PHE A 42 18.263 -10.271 -6.556 1.00 0.00 C ATOM 644 CD1 PHE A 42 18.670 -10.518 -7.870 1.00 0.00 C ATOM 645 CD2 PHE A 42 18.947 -10.908 -5.531 1.00 0.00 C ATOM 646 CE1 PHE A 42 19.726 -11.360 -8.141 1.00 0.00 C ATOM 647 CE2 PHE A 42 20.008 -11.747 -5.805 1.00 0.00 C ATOM 648 CZ PHE A 42 20.393 -11.983 -7.111 1.00 0.00 C ATOM 0 H PHE A 42 17.585 -7.764 -4.075 1.00 0.00 H new ATOM 0 HA PHE A 42 18.294 -7.641 -6.983 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.631 -9.592 -5.328 1.00 0.00 H new ATOM 0 HB3 PHE A 42 16.354 -9.407 -7.049 1.00 0.00 H new ATOM 0 HD1 PHE A 42 18.148 -10.041 -8.686 1.00 0.00 H new ATOM 0 HD2 PHE A 42 18.646 -10.746 -4.507 1.00 0.00 H new ATOM 0 HE1 PHE A 42 20.031 -11.531 -9.163 1.00 0.00 H new ATOM 0 HE2 PHE A 42 20.540 -12.222 -4.994 1.00 0.00 H new ATOM 0 HZ PHE A 42 21.213 -12.653 -7.322 1.00 0.00 H new ATOM 658 N PRO A 43 15.770 -6.792 -7.650 1.00 0.00 N ATOM 659 CA PRO A 43 14.542 -5.979 -7.885 1.00 0.00 C ATOM 660 C PRO A 43 13.360 -6.397 -6.981 1.00 0.00 C ATOM 661 O PRO A 43 12.626 -5.538 -6.478 1.00 0.00 O ATOM 662 CB PRO A 43 14.216 -6.213 -9.394 1.00 0.00 C ATOM 663 CG PRO A 43 14.933 -7.484 -9.737 1.00 0.00 C ATOM 664 CD PRO A 43 16.205 -7.451 -8.918 1.00 0.00 C ATOM 0 HA PRO A 43 14.705 -4.929 -7.641 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.143 -6.305 -9.559 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.563 -5.383 -10.009 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.328 -8.357 -9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.152 -7.538 -10.803 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.596 -8.453 -8.739 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.992 -6.886 -9.417 1.00 0.00 H new ATOM 672 N SER A 44 13.190 -7.719 -6.774 1.00 0.00 N ATOM 673 CA SER A 44 12.080 -8.289 -5.975 1.00 0.00 C ATOM 674 C SER A 44 12.474 -9.668 -5.414 1.00 0.00 C ATOM 675 O SER A 44 13.574 -10.186 -5.699 1.00 0.00 O ATOM 676 CB SER A 44 10.780 -8.400 -6.821 1.00 0.00 C ATOM 677 OG SER A 44 10.313 -7.125 -7.238 1.00 0.00 O ATOM 0 H SER A 44 13.819 -8.425 -7.156 1.00 0.00 H new ATOM 0 HA SER A 44 11.884 -7.614 -5.142 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.967 -9.023 -7.696 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.006 -8.897 -6.236 1.00 0.00 H new ATOM 0 HG SER A 44 9.496 -7.233 -7.768 1.00 0.00 H new ATOM 683 N LEU A 45 11.568 -10.254 -4.607 1.00 0.00 N ATOM 684 CA LEU A 45 11.766 -11.568 -3.976 1.00 0.00 C ATOM 685 C LEU A 45 11.320 -12.693 -4.945 1.00 0.00 C ATOM 686 O LEU A 45 10.210 -13.242 -4.837 1.00 0.00 O ATOM 687 CB LEU A 45 10.993 -11.637 -2.625 1.00 0.00 C ATOM 688 CG LEU A 45 11.218 -12.923 -1.763 1.00 0.00 C ATOM 689 CD1 LEU A 45 12.696 -13.055 -1.335 1.00 0.00 C ATOM 690 CD2 LEU A 45 10.273 -12.947 -0.539 1.00 0.00 C ATOM 0 H LEU A 45 10.673 -9.824 -4.375 1.00 0.00 H new ATOM 0 HA LEU A 45 12.825 -11.710 -3.761 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.273 -10.770 -2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.927 -11.548 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 45 10.976 -13.786 -2.383 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.822 -13.958 -0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.327 -13.115 -2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 45 12.983 -12.185 -0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 45 10.452 -13.852 0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 45 10.463 -12.073 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 45 9.237 -12.933 -0.879 1.00 0.00 H new ATOM 702 N LEU A 46 12.170 -12.959 -5.944 1.00 0.00 N ATOM 703 CA LEU A 46 11.955 -14.026 -6.940 1.00 0.00 C ATOM 704 C LEU A 46 13.314 -14.415 -7.519 1.00 0.00 C ATOM 705 O LEU A 46 13.716 -15.581 -7.490 1.00 0.00 O ATOM 706 CB LEU A 46 11.010 -13.512 -8.062 1.00 0.00 C ATOM 707 CG LEU A 46 10.657 -14.523 -9.201 1.00 0.00 C ATOM 708 CD1 LEU A 46 9.901 -15.755 -8.656 1.00 0.00 C ATOM 709 CD2 LEU A 46 9.855 -13.835 -10.332 1.00 0.00 C ATOM 0 H LEU A 46 13.035 -12.438 -6.089 1.00 0.00 H new ATOM 0 HA LEU A 46 11.490 -14.896 -6.477 1.00 0.00 H new ATOM 0 HB2 LEU A 46 10.080 -13.183 -7.599 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.468 -12.634 -8.517 1.00 0.00 H new ATOM 0 HG LEU A 46 11.598 -14.876 -9.623 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.673 -16.435 -9.477 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.523 -16.268 -7.922 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.973 -15.433 -8.183 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.624 -14.563 -11.109 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.927 -13.431 -9.926 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.448 -13.025 -10.758 1.00 0.00 H new ATOM 721 N THR A 47 14.023 -13.395 -8.001 1.00 0.00 N ATOM 722 CA THR A 47 15.404 -13.515 -8.501 1.00 0.00 C ATOM 723 C THR A 47 16.398 -13.840 -7.360 1.00 0.00 C ATOM 724 O THR A 47 17.461 -14.418 -7.612 1.00 0.00 O ATOM 725 CB THR A 47 15.819 -12.218 -9.259 1.00 0.00 C ATOM 726 OG1 THR A 47 15.501 -11.076 -8.451 1.00 0.00 O ATOM 727 CG2 THR A 47 15.105 -12.085 -10.620 1.00 0.00 C ATOM 0 H THR A 47 13.654 -12.446 -8.059 1.00 0.00 H new ATOM 0 HA THR A 47 15.438 -14.350 -9.201 1.00 0.00 H new ATOM 0 HB THR A 47 16.891 -12.274 -9.448 1.00 0.00 H new ATOM 0 HG1 THR A 47 15.456 -10.277 -9.017 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.426 -11.166 -11.111 1.00 0.00 H new ATOM 0 HG22 THR A 47 15.357 -12.939 -11.248 1.00 0.00 H new ATOM 0 HG23 THR A 47 14.027 -12.055 -10.464 1.00 0.00 H new ATOM 735 N LEU A 48 16.030 -13.450 -6.118 1.00 0.00 N ATOM 736 CA LEU A 48 16.781 -13.815 -4.897 1.00 0.00 C ATOM 737 C LEU A 48 16.686 -15.339 -4.645 1.00 0.00 C ATOM 738 O LEU A 48 17.677 -15.988 -4.279 1.00 0.00 O ATOM 739 CB LEU A 48 16.240 -12.968 -3.693 1.00 0.00 C ATOM 740 CG LEU A 48 17.065 -12.977 -2.339 1.00 0.00 C ATOM 741 CD1 LEU A 48 16.777 -14.214 -1.460 1.00 0.00 C ATOM 742 CD2 LEU A 48 18.582 -12.831 -2.603 1.00 0.00 C ATOM 0 H LEU A 48 15.207 -12.876 -5.935 1.00 0.00 H new ATOM 0 HA LEU A 48 17.840 -13.586 -5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 48 16.157 -11.933 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 48 15.231 -13.314 -3.470 1.00 0.00 H new ATOM 0 HG LEU A 48 16.725 -12.109 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.373 -14.160 -0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.719 -14.238 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 48 17.036 -15.119 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 48 19.119 -12.841 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 48 18.925 -13.660 -3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 48 18.773 -11.890 -3.118 1.00 0.00 H new ATOM 754 N THR A 49 15.480 -15.887 -4.863 1.00 0.00 N ATOM 755 CA THR A 49 15.184 -17.323 -4.708 1.00 0.00 C ATOM 756 C THR A 49 15.965 -18.154 -5.753 1.00 0.00 C ATOM 757 O THR A 49 16.522 -19.219 -5.440 1.00 0.00 O ATOM 758 CB THR A 49 13.642 -17.557 -4.861 1.00 0.00 C ATOM 759 OG1 THR A 49 12.938 -16.667 -3.983 1.00 0.00 O ATOM 760 CG2 THR A 49 13.219 -19.006 -4.548 1.00 0.00 C ATOM 0 H THR A 49 14.671 -15.339 -5.156 1.00 0.00 H new ATOM 0 HA THR A 49 15.498 -17.648 -3.716 1.00 0.00 H new ATOM 0 HB THR A 49 13.392 -17.362 -5.904 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.973 -16.810 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 49 12.141 -19.105 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 49 13.727 -19.689 -5.230 1.00 0.00 H new ATOM 0 HG23 THR A 49 13.490 -19.251 -3.521 1.00 0.00 H new ATOM 768 N GLU A 50 15.982 -17.633 -6.989 1.00 0.00 N ATOM 769 CA GLU A 50 16.735 -18.215 -8.113 1.00 0.00 C ATOM 770 C GLU A 50 18.248 -18.206 -7.834 1.00 0.00 C ATOM 771 O GLU A 50 18.936 -19.183 -8.108 1.00 0.00 O ATOM 772 CB GLU A 50 16.421 -17.456 -9.422 1.00 0.00 C ATOM 773 CG GLU A 50 14.935 -17.523 -9.850 1.00 0.00 C ATOM 774 CD GLU A 50 14.649 -16.791 -11.168 1.00 0.00 C ATOM 775 OE1 GLU A 50 14.703 -15.549 -11.182 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 14.384 -17.453 -12.200 1.00 0.00 O ATOM 0 H GLU A 50 15.469 -16.788 -7.240 1.00 0.00 H new ATOM 0 HA GLU A 50 16.422 -19.253 -8.226 1.00 0.00 H new ATOM 0 HB2 GLU A 50 16.706 -16.411 -9.301 1.00 0.00 H new ATOM 0 HB3 GLU A 50 17.038 -17.864 -10.223 1.00 0.00 H new ATOM 0 HG2 GLU A 50 14.640 -18.567 -9.951 1.00 0.00 H new ATOM 0 HG3 GLU A 50 14.317 -17.092 -9.062 1.00 0.00 H new ATOM 783 N HIS A 51 18.740 -17.088 -7.271 1.00 0.00 N ATOM 784 CA HIS A 51 20.163 -16.928 -6.903 1.00 0.00 C ATOM 785 C HIS A 51 20.588 -17.945 -5.836 1.00 0.00 C ATOM 786 O HIS A 51 21.734 -18.409 -5.833 1.00 0.00 O ATOM 787 CB HIS A 51 20.429 -15.481 -6.405 1.00 0.00 C ATOM 788 CG HIS A 51 21.814 -15.246 -5.837 1.00 0.00 C ATOM 789 ND1 HIS A 51 22.965 -15.279 -6.582 1.00 0.00 N ATOM 790 CD2 HIS A 51 22.210 -15.013 -4.558 1.00 0.00 C ATOM 791 CE1 HIS A 51 24.001 -15.083 -5.754 1.00 0.00 C ATOM 792 NE2 HIS A 51 23.599 -14.921 -4.505 1.00 0.00 N ATOM 0 H HIS A 51 18.167 -16.271 -7.058 1.00 0.00 H new ATOM 0 HA HIS A 51 20.761 -17.115 -7.795 1.00 0.00 H new ATOM 0 HB2 HIS A 51 20.271 -14.792 -7.235 1.00 0.00 H new ATOM 0 HB3 HIS A 51 19.692 -15.234 -5.641 1.00 0.00 H new ATOM 0 HD2 HIS A 51 21.548 -14.914 -3.711 1.00 0.00 H new ATOM 0 HE1 HIS A 51 25.034 -15.060 -6.068 1.00 0.00 H new ATOM 0 HE2 HIS A 51 24.180 -14.763 -3.681 1.00 0.00 H new ATOM 800 N LYS A 52 19.651 -18.261 -4.929 1.00 0.00 N ATOM 801 CA LYS A 52 19.892 -19.172 -3.805 1.00 0.00 C ATOM 802 C LYS A 52 20.134 -20.622 -4.288 1.00 0.00 C ATOM 803 O LYS A 52 21.025 -21.308 -3.770 1.00 0.00 O ATOM 804 CB LYS A 52 18.696 -19.101 -2.824 1.00 0.00 C ATOM 805 CG LYS A 52 18.879 -19.904 -1.513 1.00 0.00 C ATOM 806 CD LYS A 52 17.673 -19.777 -0.552 1.00 0.00 C ATOM 807 CE LYS A 52 17.409 -18.325 -0.114 1.00 0.00 C ATOM 808 NZ LYS A 52 16.239 -18.230 0.795 1.00 0.00 N1+ ATOM 0 H LYS A 52 18.702 -17.889 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 52 20.799 -18.858 -3.288 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.514 -18.057 -2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.804 -19.465 -3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 52 19.033 -20.955 -1.756 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.779 -19.559 -1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 52 16.782 -20.172 -1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 52 17.851 -20.391 0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 52 18.292 -17.930 0.387 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.238 -17.705 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.092 -17.238 1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.391 -18.584 0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.413 -18.802 1.646 1.00 0.00 H new ATOM 822 N VAL A 53 19.336 -21.085 -5.273 1.00 0.00 N ATOM 823 CA VAL A 53 19.386 -22.477 -5.761 1.00 0.00 C ATOM 824 C VAL A 53 20.556 -22.703 -6.755 1.00 0.00 C ATOM 825 O VAL A 53 21.171 -23.772 -6.770 1.00 0.00 O ATOM 826 CB VAL A 53 17.997 -22.905 -6.384 1.00 0.00 C ATOM 827 CG1 VAL A 53 16.867 -22.800 -5.330 1.00 0.00 C ATOM 828 CG2 VAL A 53 17.635 -22.092 -7.650 1.00 0.00 C ATOM 0 H VAL A 53 18.643 -20.507 -5.749 1.00 0.00 H new ATOM 0 HA VAL A 53 19.579 -23.120 -4.902 1.00 0.00 H new ATOM 0 HB VAL A 53 18.100 -23.945 -6.693 1.00 0.00 H new ATOM 0 HG11 VAL A 53 15.920 -23.099 -5.780 1.00 0.00 H new ATOM 0 HG12 VAL A 53 17.092 -23.456 -4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 53 16.792 -21.771 -4.978 1.00 0.00 H new ATOM 0 HG21 VAL A 53 16.672 -22.428 -8.035 1.00 0.00 H new ATOM 0 HG22 VAL A 53 17.576 -21.033 -7.398 1.00 0.00 H new ATOM 0 HG23 VAL A 53 18.402 -22.241 -8.410 1.00 0.00 H new ATOM 838 N THR A 54 20.844 -21.688 -7.585 1.00 0.00 N ATOM 839 CA THR A 54 21.958 -21.710 -8.566 1.00 0.00 C ATOM 840 C THR A 54 23.199 -20.979 -8.007 1.00 0.00 C ATOM 841 O THR A 54 23.897 -20.280 -8.749 1.00 0.00 O ATOM 842 CB THR A 54 21.514 -21.092 -9.944 1.00 0.00 C ATOM 843 OG1 THR A 54 21.039 -19.750 -9.753 1.00 0.00 O ATOM 844 CG2 THR A 54 20.421 -21.939 -10.626 1.00 0.00 C ATOM 0 H THR A 54 20.310 -20.819 -7.600 1.00 0.00 H new ATOM 0 HA THR A 54 22.229 -22.751 -8.740 1.00 0.00 H new ATOM 0 HB THR A 54 22.387 -21.083 -10.596 1.00 0.00 H new ATOM 0 HG1 THR A 54 20.216 -19.767 -9.222 1.00 0.00 H new ATOM 0 HG21 THR A 54 20.142 -21.479 -11.574 1.00 0.00 H new ATOM 0 HG22 THR A 54 20.801 -22.944 -10.809 1.00 0.00 H new ATOM 0 HG23 THR A 54 19.546 -21.994 -9.978 1.00 0.00 H new ATOM 852 N HIS A 55 23.466 -21.150 -6.694 1.00 0.00 N ATOM 853 CA HIS A 55 24.404 -20.286 -5.952 1.00 0.00 C ATOM 854 C HIS A 55 25.883 -20.577 -6.349 1.00 0.00 C ATOM 855 O HIS A 55 26.499 -21.506 -5.787 1.00 0.00 O ATOM 856 CB HIS A 55 24.196 -20.468 -4.419 1.00 0.00 C ATOM 857 CG HIS A 55 24.746 -19.321 -3.641 1.00 0.00 C ATOM 858 ND1 HIS A 55 26.075 -19.129 -3.382 1.00 0.00 N ATOM 859 CD2 HIS A 55 24.112 -18.238 -3.165 1.00 0.00 C ATOM 860 CE1 HIS A 55 26.204 -17.947 -2.788 1.00 0.00 C ATOM 861 NE2 HIS A 55 25.026 -17.354 -2.636 1.00 0.00 N ATOM 862 OXT HIS A 55 26.409 -19.889 -7.244 1.00 0.00 O ATOM 0 H HIS A 55 23.042 -21.883 -6.126 1.00 0.00 H new ATOM 0 HA HIS A 55 24.195 -19.249 -6.216 1.00 0.00 H new ATOM 0 HB2 HIS A 55 23.132 -20.573 -4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 55 24.678 -21.390 -4.095 1.00 0.00 H new ATOM 0 HD2 HIS A 55 23.044 -18.083 -3.193 1.00 0.00 H new ATOM 0 HE1 HIS A 55 27.145 -17.524 -2.470 1.00 0.00 H new ATOM 0 HE2 HIS A 55 24.839 -16.442 -2.218 1.00 0.00 H new