USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot -141:sc= 0.766 USER MOD Set 1.2: A 25 CYS SG : rot -118:sc= -0.337 USER MOD Set 1.3: A 44 CYS SG : rot -72:sc= -0.0348 USER MOD Set 1.4: A 47 CYS SG : rot 73:sc= 0.762 USER MOD Set 2.1: A 5 CYS SG : rot 180:sc= -0.275 USER MOD Set 2.2: A 8 CYS SG : rot 52:sc= -0.316 USER MOD Set 2.3: A 30 CYS SG : rot -49:sc= 1.01 USER MOD Set 2.4: A 33 CYS SG : rot 81:sc= -0.324 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 18:sc= 1.02 USER MOD Single : A 20 ASN :FLIP amide:sc= -6.59! C(o=-7.3!,f=-6.6!) USER MOD Single : A 21 THR OG1 : rot 92:sc= -0.0503 USER MOD Single : A 26 ASN :FLIP amide:sc= -1.89! C(o=-3.3!,f=-1.9!) USER MOD Single : A 27 HIS : no HD1:sc= -0.21 X(o=-0.21,f=-0.052) USER MOD Single : A 36 GLN : amide:sc= -2.47! C(o=-2.5!,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.339 K(o=-0.34,f=-2.7!) USER MOD Single : A 41 THR OG1 : rot -131:sc= 0.432 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 9.977 9.398 9.798 1.00 0.00 N ATOM 13 CA ASP A 2 11.318 8.986 9.399 1.00 0.00 C ATOM 14 C ASP A 2 11.283 8.225 8.078 1.00 0.00 C ATOM 15 O ASP A 2 12.325 7.896 7.512 1.00 0.00 O ATOM 16 CB ASP A 2 11.952 8.118 10.487 1.00 0.00 C ATOM 17 CG ASP A 2 12.077 8.847 11.811 1.00 0.00 C ATOM 18 OD1 ASP A 2 11.216 9.705 12.098 1.00 0.00 O ATOM 19 OD2 ASP A 2 13.033 8.558 12.559 1.00 0.00 O ATOM 0 HA ASP A 2 11.922 9.883 9.263 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.352 7.219 10.626 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.940 7.794 10.159 1.00 0.00 H new ATOM 24 N ARG A 3 10.077 7.945 7.594 1.00 0.00 N ATOM 25 CA ARG A 3 9.907 7.220 6.340 1.00 0.00 C ATOM 26 C ARG A 3 10.021 5.715 6.564 1.00 0.00 C ATOM 27 O ARG A 3 10.942 5.069 6.064 1.00 0.00 O ATOM 28 CB ARG A 3 10.949 7.674 5.318 1.00 0.00 C ATOM 29 CG ARG A 3 11.274 9.157 5.397 1.00 0.00 C ATOM 30 CD ARG A 3 10.941 9.871 4.096 1.00 0.00 C ATOM 31 NE ARG A 3 10.600 11.274 4.314 1.00 0.00 N ATOM 32 CZ ARG A 3 9.387 11.691 4.656 1.00 0.00 C ATOM 33 NH1 ARG A 3 8.403 10.818 4.820 1.00 0.00 N ATOM 34 NH2 ARG A 3 9.156 12.986 4.835 1.00 0.00 N ATOM 0 H ARG A 3 9.204 8.209 8.051 1.00 0.00 H new ATOM 0 HA ARG A 3 8.911 7.439 5.954 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.865 7.102 5.467 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.588 7.443 4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.714 9.610 6.215 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.332 9.287 5.624 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.792 9.806 3.418 1.00 0.00 H new ATOM 0 HD3 ARG A 3 10.107 9.367 3.609 1.00 0.00 H new ATOM 0 HE ARG A 3 11.334 11.972 4.197 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.577 9.822 4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.472 11.142 5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.911 13.661 4.710 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.224 13.306 5.098 1.00 0.00 H new ATOM 48 N THR A 4 9.078 5.161 7.321 1.00 0.00 N ATOM 49 CA THR A 4 9.072 3.732 7.613 1.00 0.00 C ATOM 50 C THR A 4 7.867 3.047 6.982 1.00 0.00 C ATOM 51 O THR A 4 6.790 3.634 6.877 1.00 0.00 O ATOM 52 CB THR A 4 9.062 3.470 9.131 1.00 0.00 C ATOM 53 OG1 THR A 4 9.211 4.703 9.843 1.00 0.00 O ATOM 54 CG2 THR A 4 10.178 2.514 9.522 1.00 0.00 C ATOM 0 H THR A 4 8.308 5.681 7.743 1.00 0.00 H new ATOM 0 HA THR A 4 9.985 3.318 7.186 1.00 0.00 H new ATOM 0 HB THR A 4 8.107 3.015 9.392 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.202 4.527 10.807 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.151 2.344 10.598 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.044 1.566 9.001 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.140 2.946 9.247 1.00 0.00 H new ATOM 62 N CYS A 5 8.055 1.800 6.560 1.00 0.00 N ATOM 63 CA CYS A 5 6.982 1.034 5.938 1.00 0.00 C ATOM 64 C CYS A 5 5.780 0.922 6.872 1.00 0.00 C ATOM 65 O CYS A 5 5.931 0.892 8.093 1.00 0.00 O ATOM 66 CB CYS A 5 7.479 -0.364 5.561 1.00 0.00 C ATOM 67 SG CYS A 5 6.308 -1.320 4.544 1.00 0.00 S ATOM 0 H CYS A 5 8.940 1.299 6.638 1.00 0.00 H new ATOM 0 HA CYS A 5 6.671 1.559 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.421 -0.270 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.690 -0.921 6.474 1.00 0.00 H new ATOM 0 HG CYS A 5 6.818 -2.485 4.275 1.00 0.00 H new ATOM 72 N ALA A 6 4.588 0.861 6.288 1.00 0.00 N ATOM 73 CA ALA A 6 3.360 0.751 7.068 1.00 0.00 C ATOM 74 C ALA A 6 3.007 -0.708 7.330 1.00 0.00 C ATOM 75 O ALA A 6 1.944 -1.011 7.874 1.00 0.00 O ATOM 76 CB ALA A 6 2.216 1.453 6.351 1.00 0.00 C ATOM 0 H ALA A 6 4.446 0.886 5.278 1.00 0.00 H new ATOM 0 HA ALA A 6 3.524 1.236 8.030 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.306 1.363 6.944 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.461 2.507 6.220 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.061 0.992 5.375 1.00 0.00 H new ATOM 82 N ARG A 7 3.903 -1.609 6.940 1.00 0.00 N ATOM 83 CA ARG A 7 3.683 -3.038 7.132 1.00 0.00 C ATOM 84 C ARG A 7 4.877 -3.682 7.830 1.00 0.00 C ATOM 85 O ARG A 7 4.714 -4.546 8.693 1.00 0.00 O ATOM 86 CB ARG A 7 3.434 -3.723 5.787 1.00 0.00 C ATOM 87 CG ARG A 7 2.544 -2.922 4.851 1.00 0.00 C ATOM 88 CD ARG A 7 1.161 -2.706 5.445 1.00 0.00 C ATOM 89 NE ARG A 7 0.845 -3.698 6.470 1.00 0.00 N ATOM 90 CZ ARG A 7 0.589 -4.974 6.202 1.00 0.00 C ATOM 91 NH1 ARG A 7 0.612 -5.411 4.950 1.00 0.00 N ATOM 92 NH2 ARG A 7 0.310 -5.816 7.189 1.00 0.00 N ATOM 0 H ARG A 7 4.788 -1.375 6.489 1.00 0.00 H new ATOM 0 HA ARG A 7 2.803 -3.163 7.763 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.391 -3.904 5.298 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.978 -4.697 5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.007 -1.957 4.644 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.454 -3.443 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.104 -1.707 5.877 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.414 -2.753 4.652 1.00 0.00 H new ATOM 0 HE ARG A 7 0.820 -3.395 7.444 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.827 -4.767 4.189 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.415 -6.391 4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.292 -5.484 8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.113 -6.796 6.983 1.00 0.00 H new ATOM 106 N CYS A 8 6.078 -3.257 7.450 1.00 0.00 N ATOM 107 CA CYS A 8 7.300 -3.793 8.038 1.00 0.00 C ATOM 108 C CYS A 8 7.875 -2.828 9.071 1.00 0.00 C ATOM 109 O CYS A 8 8.651 -3.224 9.940 1.00 0.00 O ATOM 110 CB CYS A 8 8.337 -4.067 6.947 1.00 0.00 C ATOM 111 SG CYS A 8 7.676 -4.954 5.499 1.00 0.00 S ATOM 0 H CYS A 8 6.231 -2.543 6.738 1.00 0.00 H new ATOM 0 HA CYS A 8 7.053 -4.729 8.539 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.760 -3.118 6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.154 -4.649 7.375 1.00 0.00 H new ATOM 0 HG CYS A 8 6.617 -4.340 5.060 1.00 0.00 H new ATOM 116 N GLN A 9 7.488 -1.560 8.969 1.00 0.00 N ATOM 117 CA GLN A 9 7.966 -0.539 9.893 1.00 0.00 C ATOM 118 C GLN A 9 9.485 -0.421 9.836 1.00 0.00 C ATOM 119 O GLN A 9 10.132 -0.139 10.844 1.00 0.00 O ATOM 120 CB GLN A 9 7.520 -0.865 11.321 1.00 0.00 C ATOM 121 CG GLN A 9 6.263 -0.127 11.749 1.00 0.00 C ATOM 122 CD GLN A 9 5.374 -0.962 12.649 1.00 0.00 C ATOM 123 OE1 GLN A 9 5.490 -0.913 13.874 1.00 0.00 O ATOM 124 NE2 GLN A 9 4.479 -1.736 12.045 1.00 0.00 N ATOM 0 H GLN A 9 6.845 -1.216 8.256 1.00 0.00 H new ATOM 0 HA GLN A 9 7.535 0.417 9.594 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.347 -1.938 11.403 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.328 -0.619 12.010 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.543 0.789 12.270 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.701 0.169 10.863 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.417 -1.746 11.027 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.853 -2.321 12.599 1.00 0.00 H new ATOM 133 N GLU A 10 10.046 -0.638 8.651 1.00 0.00 N ATOM 134 CA GLU A 10 11.489 -0.556 8.464 1.00 0.00 C ATOM 135 C GLU A 10 11.860 0.656 7.615 1.00 0.00 C ATOM 136 O GLU A 10 11.135 1.025 6.691 1.00 0.00 O ATOM 137 CB GLU A 10 12.014 -1.833 7.806 1.00 0.00 C ATOM 138 CG GLU A 10 12.626 -2.818 8.789 1.00 0.00 C ATOM 139 CD GLU A 10 13.536 -3.826 8.115 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.735 -3.523 7.946 1.00 0.00 O ATOM 141 OE2 GLU A 10 13.049 -4.918 7.755 1.00 0.00 O ATOM 0 H GLU A 10 9.523 -0.872 7.807 1.00 0.00 H new ATOM 0 HA GLU A 10 11.950 -0.445 9.445 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.196 -2.322 7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.762 -1.566 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.192 -2.270 9.542 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.829 -3.346 9.312 1.00 0.00 H new ATOM 148 N SER A 11 12.995 1.271 7.934 1.00 0.00 N ATOM 149 CA SER A 11 13.461 2.444 7.203 1.00 0.00 C ATOM 150 C SER A 11 13.233 2.276 5.705 1.00 0.00 C ATOM 151 O SER A 11 13.366 1.178 5.163 1.00 0.00 O ATOM 152 CB SER A 11 14.946 2.688 7.482 1.00 0.00 C ATOM 153 OG SER A 11 15.361 3.941 6.968 1.00 0.00 O ATOM 0 H SER A 11 13.609 0.976 8.694 1.00 0.00 H new ATOM 0 HA SER A 11 12.889 3.306 7.545 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.128 2.653 8.556 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.540 1.892 7.032 1.00 0.00 H new ATOM 0 HG SER A 11 16.313 4.074 7.160 1.00 0.00 H new ATOM 159 N LEU A 12 12.888 3.373 5.039 1.00 0.00 N ATOM 160 CA LEU A 12 12.641 3.349 3.601 1.00 0.00 C ATOM 161 C LEU A 12 13.887 3.769 2.828 1.00 0.00 C ATOM 162 O LEU A 12 14.121 3.309 1.711 1.00 0.00 O ATOM 163 CB LEU A 12 11.474 4.274 3.250 1.00 0.00 C ATOM 164 CG LEU A 12 10.078 3.654 3.330 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.659 3.108 1.973 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.043 2.556 4.383 1.00 0.00 C ATOM 0 H LEU A 12 12.773 4.290 5.471 1.00 0.00 H new ATOM 0 HA LEU A 12 12.387 2.328 3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.506 5.135 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.626 4.649 2.238 1.00 0.00 H new ATOM 0 HG LEU A 12 9.371 4.431 3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.663 2.671 2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.645 3.918 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.368 2.344 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.043 2.126 4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.761 1.779 4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.300 2.976 5.355 1.00 0.00 H new ATOM 178 N GLY A 13 14.686 4.643 3.432 1.00 0.00 N ATOM 179 CA GLY A 13 15.901 5.107 2.786 1.00 0.00 C ATOM 180 C GLY A 13 15.744 5.240 1.283 1.00 0.00 C ATOM 181 O GLY A 13 14.906 6.004 0.806 1.00 0.00 O ATOM 0 H GLY A 13 14.514 5.038 4.357 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.186 6.072 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.713 4.413 3.003 1.00 0.00 H new ATOM 185 N ARG A 14 16.553 4.495 0.538 1.00 0.00 N ATOM 186 CA ARG A 14 16.503 4.536 -0.919 1.00 0.00 C ATOM 187 C ARG A 14 15.257 3.823 -1.439 1.00 0.00 C ATOM 188 O ARG A 14 15.351 2.776 -2.080 1.00 0.00 O ATOM 189 CB ARG A 14 17.757 3.891 -1.512 1.00 0.00 C ATOM 190 CG ARG A 14 18.862 4.887 -1.826 1.00 0.00 C ATOM 191 CD ARG A 14 18.874 6.038 -0.831 1.00 0.00 C ATOM 192 NE ARG A 14 18.099 7.180 -1.308 1.00 0.00 N ATOM 193 CZ ARG A 14 17.671 8.159 -0.517 1.00 0.00 C ATOM 194 NH1 ARG A 14 17.942 8.134 0.780 1.00 0.00 N ATOM 195 NH2 ARG A 14 16.971 9.165 -1.025 1.00 0.00 N ATOM 0 H ARG A 14 17.251 3.856 0.919 1.00 0.00 H new ATOM 0 HA ARG A 14 16.460 5.581 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.138 3.147 -0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.486 3.361 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.826 4.380 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.725 5.278 -2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.469 5.698 0.122 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.903 6.349 -0.648 1.00 0.00 H new ATOM 0 HE ARG A 14 17.874 7.229 -2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.480 7.362 1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.612 8.887 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.761 9.188 -2.023 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.643 9.916 -0.418 1.00 0.00 H new ATOM 209 N LEU A 15 14.093 4.399 -1.159 1.00 0.00 N ATOM 210 CA LEU A 15 12.829 3.819 -1.599 1.00 0.00 C ATOM 211 C LEU A 15 12.069 4.789 -2.498 1.00 0.00 C ATOM 212 O LEU A 15 11.414 4.379 -3.457 1.00 0.00 O ATOM 213 CB LEU A 15 11.968 3.447 -0.390 1.00 0.00 C ATOM 214 CG LEU A 15 11.994 1.974 0.023 1.00 0.00 C ATOM 215 CD1 LEU A 15 10.817 1.229 -0.586 1.00 0.00 C ATOM 216 CD2 LEU A 15 13.309 1.327 -0.389 1.00 0.00 C ATOM 0 H LEU A 15 13.998 5.266 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 15 13.051 2.918 -2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.291 4.048 0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.936 3.726 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 15 11.910 1.919 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.852 0.183 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.885 1.677 -0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.869 1.292 -1.673 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.309 0.280 -0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.424 1.393 -1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.137 1.845 0.096 1.00 0.00 H new ATOM 228 N SER A 16 12.162 6.077 -2.183 1.00 0.00 N ATOM 229 CA SER A 16 11.482 7.106 -2.962 1.00 0.00 C ATOM 230 C SER A 16 10.024 7.240 -2.529 1.00 0.00 C ATOM 231 O SER A 16 9.111 6.708 -3.160 1.00 0.00 O ATOM 232 CB SER A 16 11.554 6.777 -4.454 1.00 0.00 C ATOM 233 OG SER A 16 11.442 7.950 -5.241 1.00 0.00 O ATOM 0 H SER A 16 12.701 6.433 -1.394 1.00 0.00 H new ATOM 0 HA SER A 16 11.986 8.056 -2.782 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.497 6.276 -4.674 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.756 6.082 -4.715 1.00 0.00 H new ATOM 0 HG SER A 16 11.492 7.713 -6.191 1.00 0.00 H new ATOM 239 N PRO A 17 9.801 7.970 -1.426 1.00 0.00 N ATOM 240 CA PRO A 17 8.458 8.193 -0.884 1.00 0.00 C ATOM 241 C PRO A 17 7.616 9.101 -1.773 1.00 0.00 C ATOM 242 O PRO A 17 6.454 9.378 -1.475 1.00 0.00 O ATOM 243 CB PRO A 17 8.727 8.866 0.465 1.00 0.00 C ATOM 244 CG PRO A 17 10.057 9.518 0.304 1.00 0.00 C ATOM 245 CD PRO A 17 10.843 8.634 -0.624 1.00 0.00 C ATOM 0 HA PRO A 17 7.891 7.265 -0.808 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.954 9.597 0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.739 8.137 1.276 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.952 10.521 -0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.560 9.620 1.265 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.524 9.212 -1.249 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.449 7.913 -0.075 1.00 0.00 H new ATOM 253 N LYS A 18 8.210 9.562 -2.869 1.00 0.00 N ATOM 254 CA LYS A 18 7.515 10.438 -3.805 1.00 0.00 C ATOM 255 C LYS A 18 6.270 9.758 -4.367 1.00 0.00 C ATOM 256 O LYS A 18 5.242 10.400 -4.582 1.00 0.00 O ATOM 257 CB LYS A 18 8.449 10.840 -4.949 1.00 0.00 C ATOM 258 CG LYS A 18 7.736 11.513 -6.109 1.00 0.00 C ATOM 259 CD LYS A 18 6.931 12.717 -5.647 1.00 0.00 C ATOM 260 CE LYS A 18 6.535 13.605 -6.816 1.00 0.00 C ATOM 261 NZ LYS A 18 7.280 14.895 -6.810 1.00 0.00 N ATOM 0 H LYS A 18 9.171 9.343 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 18 7.206 11.332 -3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.213 11.514 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.964 9.952 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.467 11.827 -6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.074 10.796 -6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.035 12.379 -5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.517 13.295 -4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.726 13.080 -7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.464 13.804 -6.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.982 15.472 -7.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.078 15.408 -5.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.301 14.707 -6.875 1.00 0.00 H new ATOM 275 N THR A 19 6.369 8.453 -4.599 1.00 0.00 N ATOM 276 CA THR A 19 5.252 7.685 -5.134 1.00 0.00 C ATOM 277 C THR A 19 5.082 6.367 -4.387 1.00 0.00 C ATOM 278 O THR A 19 4.198 5.572 -4.704 1.00 0.00 O ATOM 279 CB THR A 19 5.439 7.392 -6.635 1.00 0.00 C ATOM 280 OG1 THR A 19 4.621 6.283 -7.022 1.00 0.00 O ATOM 281 CG2 THR A 19 6.896 7.088 -6.948 1.00 0.00 C ATOM 0 H THR A 19 7.212 7.906 -4.425 1.00 0.00 H new ATOM 0 HA THR A 19 4.357 8.293 -4.999 1.00 0.00 H new ATOM 0 HB THR A 19 5.140 8.277 -7.197 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.924 6.140 -6.348 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.004 6.884 -8.013 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.513 7.945 -6.678 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.217 6.216 -6.377 1.00 0.00 H new ATOM 289 N ASN A 20 5.934 6.142 -3.393 1.00 0.00 N ATOM 290 CA ASN A 20 5.879 4.919 -2.601 1.00 0.00 C ATOM 291 C ASN A 20 4.902 5.068 -1.438 1.00 0.00 C ATOM 292 O ASN A 20 5.080 4.462 -0.380 1.00 0.00 O ATOM 293 CB ASN A 20 7.270 4.565 -2.069 1.00 0.00 C ATOM 294 CG ASN A 20 8.219 4.142 -3.174 1.00 0.00 C ATOM 295 OD1 ASN A 20 9.257 3.399 -2.810 1.00 0.00 O flip ATOM 296 ND2 ASN A 20 8.021 4.480 -4.341 1.00 0.00 N flip ATOM 0 H ASN A 20 6.671 6.791 -3.117 1.00 0.00 H new ATOM 0 HA ASN A 20 5.529 4.114 -3.248 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.686 5.426 -1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.183 3.760 -1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.210 5.052 -4.576 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.668 4.188 -5.073 1.00 0.00 H new ATOM 303 N THR A 21 3.869 5.880 -1.641 1.00 0.00 N ATOM 304 CA THR A 21 2.864 6.110 -0.610 1.00 0.00 C ATOM 305 C THR A 21 1.493 5.614 -1.058 1.00 0.00 C ATOM 306 O THR A 21 0.812 6.269 -1.847 1.00 0.00 O ATOM 307 CB THR A 21 2.762 7.603 -0.248 1.00 0.00 C ATOM 308 OG1 THR A 21 4.020 8.072 0.251 1.00 0.00 O ATOM 309 CG2 THR A 21 1.680 7.835 0.795 1.00 0.00 C ATOM 0 H THR A 21 3.706 6.389 -2.510 1.00 0.00 H new ATOM 0 HA THR A 21 3.181 5.551 0.270 1.00 0.00 H new ATOM 0 HB THR A 21 2.499 8.156 -1.150 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.554 8.428 -0.490 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.627 8.897 1.034 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.719 7.503 0.402 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.917 7.271 1.697 1.00 0.00 H new ATOM 317 N CYS A 22 1.094 4.453 -0.549 1.00 0.00 N ATOM 318 CA CYS A 22 -0.195 3.868 -0.897 1.00 0.00 C ATOM 319 C CYS A 22 -1.262 4.949 -1.036 1.00 0.00 C ATOM 320 O CYS A 22 -1.455 5.765 -0.134 1.00 0.00 O ATOM 321 CB CYS A 22 -0.619 2.850 0.164 1.00 0.00 C ATOM 322 SG CYS A 22 -2.152 1.952 -0.238 1.00 0.00 S ATOM 0 H CYS A 22 1.645 3.899 0.106 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.090 3.361 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.186 2.129 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.752 3.366 1.115 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.859 1.796 0.841 1.00 0.00 H new ATOM 327 N ARG A 23 -1.954 4.948 -2.171 1.00 0.00 N ATOM 328 CA ARG A 23 -3.001 5.929 -2.429 1.00 0.00 C ATOM 329 C ARG A 23 -4.300 5.535 -1.729 1.00 0.00 C ATOM 330 O ARG A 23 -5.353 6.118 -1.978 1.00 0.00 O ATOM 331 CB ARG A 23 -3.242 6.066 -3.933 1.00 0.00 C ATOM 332 CG ARG A 23 -2.129 5.479 -4.784 1.00 0.00 C ATOM 333 CD ARG A 23 -2.151 6.041 -6.196 1.00 0.00 C ATOM 334 NE ARG A 23 -0.805 6.250 -6.723 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.089 7.345 -6.494 1.00 0.00 C ATOM 336 NH1 ARG A 23 -0.585 8.324 -5.750 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.129 7.462 -7.008 1.00 0.00 N ATOM 0 H ARG A 23 -1.808 4.278 -2.927 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.670 6.889 -2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.181 5.574 -4.188 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.358 7.122 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.165 5.692 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.232 4.394 -4.821 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.694 5.358 -6.849 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.693 6.987 -6.201 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.393 5.515 -7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.520 8.238 -5.351 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.032 9.163 -5.577 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.516 6.711 -7.579 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.678 8.303 -6.832 1.00 0.00 H new ATOM 351 N GLY A 24 -4.215 4.539 -0.852 1.00 0.00 N ATOM 352 CA GLY A 24 -5.388 4.084 -0.131 1.00 0.00 C ATOM 353 C GLY A 24 -5.386 4.528 1.320 1.00 0.00 C ATOM 354 O GLY A 24 -6.383 5.052 1.817 1.00 0.00 O ATOM 0 H GLY A 24 -3.354 4.040 -0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.283 4.464 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.438 2.996 -0.175 1.00 0.00 H new ATOM 358 N CYS A 25 -4.265 4.316 1.999 1.00 0.00 N ATOM 359 CA CYS A 25 -4.137 4.695 3.401 1.00 0.00 C ATOM 360 C CYS A 25 -3.263 5.938 3.551 1.00 0.00 C ATOM 361 O CYS A 25 -3.328 6.636 4.562 1.00 0.00 O ATOM 362 CB CYS A 25 -3.545 3.541 4.212 1.00 0.00 C ATOM 363 SG CYS A 25 -2.140 2.710 3.405 1.00 0.00 S ATOM 0 H CYS A 25 -3.431 3.884 1.601 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.132 4.924 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.221 3.921 5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.327 2.806 4.403 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.442 1.466 3.181 1.00 0.00 H new ATOM 368 N ASN A 26 -2.448 6.206 2.537 1.00 0.00 N ATOM 369 CA ASN A 26 -1.561 7.363 2.555 1.00 0.00 C ATOM 370 C ASN A 26 -0.315 7.081 3.390 1.00 0.00 C ATOM 371 O ASN A 26 0.241 7.981 4.020 1.00 0.00 O ATOM 372 CB ASN A 26 -2.294 8.586 3.112 1.00 0.00 C ATOM 373 CG ASN A 26 -3.737 8.654 2.651 1.00 0.00 C ATOM 374 OD1 ASN A 26 -4.013 8.077 1.487 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 -4.593 9.217 3.332 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.383 5.638 1.692 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.252 7.568 1.530 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.264 8.559 4.201 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.773 9.491 2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.336 9.647 4.220 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.560 9.254 3.008 1.00 0.00 H new ATOM 382 N HIS A 27 0.119 5.825 3.388 1.00 0.00 N ATOM 383 CA HIS A 27 1.300 5.423 4.144 1.00 0.00 C ATOM 384 C HIS A 27 2.355 4.820 3.222 1.00 0.00 C ATOM 385 O HIS A 27 2.052 4.394 2.107 1.00 0.00 O ATOM 386 CB HIS A 27 0.919 4.416 5.230 1.00 0.00 C ATOM 387 CG HIS A 27 -0.003 4.976 6.269 1.00 0.00 C ATOM 388 ND1 HIS A 27 0.180 6.212 6.850 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.122 4.460 6.830 1.00 0.00 C ATOM 390 CE1 HIS A 27 -0.784 6.433 7.725 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.588 5.385 7.731 1.00 0.00 N ATOM 0 H HIS A 27 -0.329 5.068 2.872 1.00 0.00 H new ATOM 0 HA HIS A 27 1.719 6.312 4.615 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.445 3.552 4.763 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.826 4.058 5.716 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.565 3.500 6.610 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.896 7.319 8.332 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.420 5.280 8.311 1.00 0.00 H new ATOM 399 N LEU A 28 3.597 4.788 3.694 1.00 0.00 N ATOM 400 CA LEU A 28 4.699 4.238 2.911 1.00 0.00 C ATOM 401 C LEU A 28 4.650 2.713 2.898 1.00 0.00 C ATOM 402 O LEU A 28 4.162 2.089 3.841 1.00 0.00 O ATOM 403 CB LEU A 28 6.039 4.711 3.478 1.00 0.00 C ATOM 404 CG LEU A 28 6.324 6.209 3.363 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.607 6.565 4.098 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.411 6.626 1.903 1.00 0.00 C ATOM 0 H LEU A 28 3.866 5.136 4.614 1.00 0.00 H new ATOM 0 HA LEU A 28 4.598 4.595 1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.084 4.432 4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.837 4.169 2.971 1.00 0.00 H new ATOM 0 HG LEU A 28 5.500 6.752 3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.794 7.635 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.507 6.304 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.440 6.012 3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.614 7.695 1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.215 6.075 1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.466 6.407 1.405 1.00 0.00 H new ATOM 418 N VAL A 29 5.159 2.118 1.825 1.00 0.00 N ATOM 419 CA VAL A 29 5.177 0.667 1.691 1.00 0.00 C ATOM 420 C VAL A 29 6.294 0.214 0.757 1.00 0.00 C ATOM 421 O VAL A 29 6.315 0.569 -0.422 1.00 0.00 O ATOM 422 CB VAL A 29 3.831 0.136 1.159 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.260 -0.911 2.103 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.850 1.280 0.960 1.00 0.00 C ATOM 0 H VAL A 29 5.565 2.619 1.035 1.00 0.00 H new ATOM 0 HA VAL A 29 5.353 0.260 2.687 1.00 0.00 H new ATOM 0 HB VAL A 29 4.002 -0.337 0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.310 -1.274 1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.959 -1.743 2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.101 -0.467 3.086 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.905 0.888 0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.681 1.784 1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.260 1.990 0.241 1.00 0.00 H new ATOM 434 N CYS A 30 7.222 -0.572 1.291 1.00 0.00 N ATOM 435 CA CYS A 30 8.343 -1.074 0.507 1.00 0.00 C ATOM 436 C CYS A 30 7.863 -1.648 -0.824 1.00 0.00 C ATOM 437 O CYS A 30 6.662 -1.730 -1.078 1.00 0.00 O ATOM 438 CB CYS A 30 9.103 -2.145 1.292 1.00 0.00 C ATOM 439 SG CYS A 30 8.086 -3.582 1.765 1.00 0.00 S ATOM 0 H CYS A 30 7.220 -0.875 2.265 1.00 0.00 H new ATOM 0 HA CYS A 30 9.013 -0.239 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.945 -2.491 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.517 -1.694 2.194 1.00 0.00 H new ATOM 0 HG CYS A 30 6.978 -3.170 2.306 1.00 0.00 H new ATOM 444 N ARG A 31 8.811 -2.042 -1.668 1.00 0.00 N ATOM 445 CA ARG A 31 8.485 -2.606 -2.971 1.00 0.00 C ATOM 446 C ARG A 31 8.145 -4.089 -2.853 1.00 0.00 C ATOM 447 O ARG A 31 8.133 -4.815 -3.847 1.00 0.00 O ATOM 448 CB ARG A 31 9.655 -2.417 -3.939 1.00 0.00 C ATOM 449 CG ARG A 31 10.972 -2.966 -3.417 1.00 0.00 C ATOM 450 CD ARG A 31 11.835 -3.511 -4.546 1.00 0.00 C ATOM 451 NE ARG A 31 12.314 -4.862 -4.265 1.00 0.00 N ATOM 452 CZ ARG A 31 13.182 -5.509 -5.035 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.665 -4.929 -6.126 1.00 0.00 N ATOM 454 NH2 ARG A 31 13.569 -6.736 -4.713 1.00 0.00 N ATOM 0 H ARG A 31 9.810 -1.981 -1.472 1.00 0.00 H new ATOM 0 HA ARG A 31 7.612 -2.080 -3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.416 -2.906 -4.884 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.772 -1.354 -4.151 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.513 -2.179 -2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.776 -3.757 -2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.260 -3.515 -5.472 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.687 -2.850 -4.703 1.00 0.00 H new ATOM 0 HE ARG A 31 11.963 -5.334 -3.432 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.370 -3.985 -6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.331 -5.427 -6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.200 -7.183 -3.874 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.235 -7.232 -5.305 1.00 0.00 H new ATOM 468 N ASP A 32 7.873 -4.532 -1.630 1.00 0.00 N ATOM 469 CA ASP A 32 7.532 -5.928 -1.382 1.00 0.00 C ATOM 470 C ASP A 32 6.184 -6.041 -0.675 1.00 0.00 C ATOM 471 O ASP A 32 5.619 -7.129 -0.565 1.00 0.00 O ATOM 472 CB ASP A 32 8.619 -6.598 -0.540 1.00 0.00 C ATOM 473 CG ASP A 32 8.558 -8.112 -0.613 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.645 -8.656 -1.734 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.422 -8.750 0.451 1.00 0.00 O ATOM 0 H ASP A 32 7.882 -3.945 -0.796 1.00 0.00 H new ATOM 0 HA ASP A 32 7.462 -6.436 -2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.598 -6.260 -0.880 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.516 -6.283 0.498 1.00 0.00 H new ATOM 480 N CYS A 33 5.675 -4.910 -0.199 1.00 0.00 N ATOM 481 CA CYS A 33 4.395 -4.881 0.498 1.00 0.00 C ATOM 482 C CYS A 33 3.310 -4.270 -0.384 1.00 0.00 C ATOM 483 O CYS A 33 2.227 -3.929 0.092 1.00 0.00 O ATOM 484 CB CYS A 33 4.516 -4.087 1.799 1.00 0.00 C ATOM 485 SG CYS A 33 5.443 -4.948 3.111 1.00 0.00 S ATOM 0 H CYS A 33 6.130 -4.001 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 33 4.114 -5.908 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.005 -3.136 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.516 -3.857 2.166 1.00 0.00 H new ATOM 0 HG CYS A 33 6.719 -4.811 2.902 1.00 0.00 H new ATOM 490 N ARG A 34 3.608 -4.133 -1.671 1.00 0.00 N ATOM 491 CA ARG A 34 2.659 -3.562 -2.620 1.00 0.00 C ATOM 492 C ARG A 34 2.037 -4.651 -3.490 1.00 0.00 C ATOM 493 O ARG A 34 2.723 -5.571 -3.934 1.00 0.00 O ATOM 494 CB ARG A 34 3.352 -2.523 -3.504 1.00 0.00 C ATOM 495 CG ARG A 34 4.655 -2.000 -2.922 1.00 0.00 C ATOM 496 CD ARG A 34 5.387 -1.105 -3.910 1.00 0.00 C ATOM 497 NE ARG A 34 6.350 -0.229 -3.247 1.00 0.00 N ATOM 498 CZ ARG A 34 7.396 0.311 -3.861 1.00 0.00 C ATOM 499 NH1 ARG A 34 7.615 0.066 -5.145 1.00 0.00 N ATOM 500 NH2 ARG A 34 8.227 1.097 -3.189 1.00 0.00 N ATOM 0 H ARG A 34 4.500 -4.410 -2.082 1.00 0.00 H new ATOM 0 HA ARG A 34 1.865 -3.076 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.551 -2.964 -4.481 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.674 -1.685 -3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.449 -1.443 -2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.294 -2.839 -2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.905 -1.723 -4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.663 -0.500 -4.456 1.00 0.00 H new ATOM 0 HE ARG A 34 6.211 -0.021 -2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.979 -0.539 -5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.420 0.482 -5.614 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.062 1.287 -2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.031 1.512 -3.661 1.00 0.00 H new ATOM 514 N ILE A 35 0.735 -4.539 -3.726 1.00 0.00 N ATOM 515 CA ILE A 35 0.020 -5.514 -4.542 1.00 0.00 C ATOM 516 C ILE A 35 -0.351 -4.927 -5.900 1.00 0.00 C ATOM 517 O ILE A 35 -1.101 -3.955 -5.981 1.00 0.00 O ATOM 518 CB ILE A 35 -1.260 -6.005 -3.840 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.918 -7.064 -2.789 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.242 -6.561 -4.859 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.079 -6.532 -1.647 1.00 0.00 C ATOM 0 H ILE A 35 0.153 -3.783 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 35 0.693 -6.360 -4.686 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.728 -5.159 -3.337 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.843 -7.478 -2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.384 -7.883 -3.271 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.142 -6.904 -4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.506 -5.781 -5.573 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.784 -7.397 -5.387 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.125 -7.336 -0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.862 -6.144 -2.037 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.619 -5.732 -1.140 1.00 0.00 H new ATOM 533 N GLN A 36 0.178 -5.526 -6.961 1.00 0.00 N ATOM 534 CA GLN A 36 -0.099 -5.064 -8.316 1.00 0.00 C ATOM 535 C GLN A 36 -1.598 -5.074 -8.599 1.00 0.00 C ATOM 536 O GLN A 36 -2.208 -6.136 -8.716 1.00 0.00 O ATOM 537 CB GLN A 36 0.632 -5.939 -9.336 1.00 0.00 C ATOM 538 CG GLN A 36 2.145 -5.800 -9.284 1.00 0.00 C ATOM 539 CD GLN A 36 2.657 -5.521 -7.885 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.943 -6.443 -7.120 1.00 0.00 O ATOM 541 NE2 GLN A 36 2.777 -4.243 -7.542 1.00 0.00 N ATOM 0 H GLN A 36 0.801 -6.332 -6.909 1.00 0.00 H new ATOM 0 HA GLN A 36 0.261 -4.039 -8.404 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.365 -6.982 -9.165 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.286 -5.682 -10.337 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.603 -6.715 -9.659 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.455 -4.993 -9.948 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.529 -3.511 -8.207 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.118 -3.994 -6.613 1.00 0.00 H new ATOM 550 N GLU A 37 -2.184 -3.886 -8.708 1.00 0.00 N ATOM 551 CA GLU A 37 -3.611 -3.760 -8.976 1.00 0.00 C ATOM 552 C GLU A 37 -3.878 -3.688 -10.476 1.00 0.00 C ATOM 553 O GLU A 37 -3.035 -3.229 -11.246 1.00 0.00 O ATOM 554 CB GLU A 37 -4.174 -2.516 -8.286 1.00 0.00 C ATOM 555 CG GLU A 37 -3.998 -2.524 -6.776 1.00 0.00 C ATOM 556 CD GLU A 37 -4.827 -3.597 -6.098 1.00 0.00 C ATOM 557 OE1 GLU A 37 -4.603 -4.792 -6.388 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.700 -3.244 -5.278 1.00 0.00 O ATOM 0 H GLU A 37 -1.692 -2.997 -8.615 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.109 -4.644 -8.578 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.686 -1.632 -8.695 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.235 -2.431 -8.519 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.946 -2.678 -6.537 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.276 -1.549 -6.376 1.00 0.00 H new ATOM 565 N SER A 38 -5.057 -4.146 -10.885 1.00 0.00 N ATOM 566 CA SER A 38 -5.435 -4.137 -12.292 1.00 0.00 C ATOM 567 C SER A 38 -6.128 -2.830 -12.662 1.00 0.00 C ATOM 568 O SER A 38 -6.790 -2.735 -13.694 1.00 0.00 O ATOM 569 CB SER A 38 -6.355 -5.320 -12.603 1.00 0.00 C ATOM 570 OG SER A 38 -5.617 -6.425 -13.098 1.00 0.00 O ATOM 0 H SER A 38 -5.767 -4.528 -10.260 1.00 0.00 H new ATOM 0 HA SER A 38 -4.525 -4.226 -12.886 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.893 -5.613 -11.701 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.103 -5.020 -13.337 1.00 0.00 H new ATOM 0 HG SER A 38 -6.228 -7.168 -13.287 1.00 0.00 H new ATOM 576 N ASN A 39 -5.969 -1.822 -11.809 1.00 0.00 N ATOM 577 CA ASN A 39 -6.580 -0.519 -12.044 1.00 0.00 C ATOM 578 C ASN A 39 -5.556 0.470 -12.592 1.00 0.00 C ATOM 579 O ASN A 39 -5.890 1.608 -12.920 1.00 0.00 O ATOM 580 CB ASN A 39 -7.188 0.024 -10.750 1.00 0.00 C ATOM 581 CG ASN A 39 -8.651 0.393 -10.908 1.00 0.00 C ATOM 582 OD1 ASN A 39 -9.299 0.003 -11.878 1.00 0.00 O ATOM 583 ND2 ASN A 39 -9.177 1.150 -9.952 1.00 0.00 N ATOM 0 H ASN A 39 -5.423 -1.883 -10.950 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.371 -0.644 -12.784 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.088 -0.724 -9.963 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.627 0.902 -10.429 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.156 1.431 -10.005 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.602 1.451 -9.165 1.00 0.00 H new ATOM 590 N GLY A 40 -4.306 0.028 -12.688 1.00 0.00 N ATOM 591 CA GLY A 40 -3.252 0.886 -13.196 1.00 0.00 C ATOM 592 C GLY A 40 -2.384 1.455 -12.091 1.00 0.00 C ATOM 593 O GLY A 40 -1.638 2.412 -12.306 1.00 0.00 O ATOM 0 H GLY A 40 -4.004 -0.910 -12.423 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.629 0.320 -13.888 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.696 1.704 -13.763 1.00 0.00 H new ATOM 597 N THR A 41 -2.481 0.868 -10.903 1.00 0.00 N ATOM 598 CA THR A 41 -1.700 1.324 -9.759 1.00 0.00 C ATOM 599 C THR A 41 -1.378 0.169 -8.818 1.00 0.00 C ATOM 600 O THR A 41 -1.396 -0.995 -9.220 1.00 0.00 O ATOM 601 CB THR A 41 -2.445 2.418 -8.972 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.528 3.126 -8.130 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.557 1.817 -8.126 1.00 0.00 C ATOM 0 H THR A 41 -3.093 0.076 -10.707 1.00 0.00 H new ATOM 0 HA THR A 41 -0.772 1.737 -10.154 1.00 0.00 H new ATOM 0 HB THR A 41 -2.889 3.109 -9.688 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.895 3.185 -7.223 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.068 2.610 -7.580 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.269 1.304 -8.772 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.132 1.105 -7.418 1.00 0.00 H new ATOM 611 N TRP A 42 -1.081 0.497 -7.566 1.00 0.00 N ATOM 612 CA TRP A 42 -0.755 -0.515 -6.568 1.00 0.00 C ATOM 613 C TRP A 42 -1.281 -0.114 -5.194 1.00 0.00 C ATOM 614 O TRP A 42 -1.450 1.070 -4.906 1.00 0.00 O ATOM 615 CB TRP A 42 0.758 -0.729 -6.506 1.00 0.00 C ATOM 616 CG TRP A 42 1.510 0.477 -6.029 1.00 0.00 C ATOM 617 CD1 TRP A 42 2.200 1.370 -6.799 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.649 0.920 -4.676 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.759 2.342 -6.005 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.435 2.089 -4.698 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.183 0.447 -3.445 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.765 2.787 -3.539 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.513 1.139 -2.297 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.296 2.299 -2.350 1.00 0.00 C ATOM 0 H TRP A 42 -1.059 1.455 -7.218 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.236 -1.448 -6.862 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.972 -1.567 -5.843 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.119 -1.005 -7.497 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.292 1.319 -7.874 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.324 3.125 -6.335 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.575 -0.444 -3.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.369 3.681 -3.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.161 0.780 -1.341 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.534 2.819 -1.434 1.00 0.00 H new ATOM 635 N ARG A 43 -1.538 -1.109 -4.350 1.00 0.00 N ATOM 636 CA ARG A 43 -2.046 -0.858 -3.006 1.00 0.00 C ATOM 637 C ARG A 43 -1.427 -1.826 -2.002 1.00 0.00 C ATOM 638 O ARG A 43 -1.237 -3.006 -2.297 1.00 0.00 O ATOM 639 CB ARG A 43 -3.570 -0.988 -2.982 1.00 0.00 C ATOM 640 CG ARG A 43 -4.294 0.230 -3.533 1.00 0.00 C ATOM 641 CD ARG A 43 -4.807 1.126 -2.418 1.00 0.00 C ATOM 642 NE ARG A 43 -6.259 1.277 -2.461 1.00 0.00 N ATOM 643 CZ ARG A 43 -6.898 1.966 -3.400 1.00 0.00 C ATOM 644 NH1 ARG A 43 -6.216 2.563 -4.369 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.221 2.058 -3.373 1.00 0.00 N ATOM 0 H ARG A 43 -1.403 -2.095 -4.573 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.770 0.158 -2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.861 -1.865 -3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.895 -1.160 -1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.619 0.796 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.129 -0.093 -4.155 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.514 0.709 -1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.338 2.107 -2.497 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.812 0.829 -1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.199 2.493 -4.394 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.709 3.091 -5.089 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.749 1.599 -2.631 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.710 2.587 -4.095 1.00 0.00 H new ATOM 659 N CYS A 44 -1.113 -1.318 -0.815 1.00 0.00 N ATOM 660 CA CYS A 44 -0.514 -2.135 0.233 1.00 0.00 C ATOM 661 C CYS A 44 -1.292 -3.434 0.420 1.00 0.00 C ATOM 662 O CYS A 44 -2.432 -3.559 -0.026 1.00 0.00 O ATOM 663 CB CYS A 44 -0.470 -1.359 1.551 1.00 0.00 C ATOM 664 SG CYS A 44 -2.102 -1.107 2.320 1.00 0.00 S ATOM 0 H CYS A 44 -1.264 -0.343 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 44 0.504 -2.382 -0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.172 -1.892 2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.010 -0.387 1.373 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.775 -0.232 1.633 1.00 0.00 H new ATOM 669 N LYS A 45 -0.666 -4.401 1.084 1.00 0.00 N ATOM 670 CA LYS A 45 -1.298 -5.691 1.333 1.00 0.00 C ATOM 671 C LYS A 45 -2.473 -5.545 2.293 1.00 0.00 C ATOM 672 O LYS A 45 -3.235 -6.489 2.508 1.00 0.00 O ATOM 673 CB LYS A 45 -0.279 -6.679 1.904 1.00 0.00 C ATOM 674 CG LYS A 45 1.156 -6.364 1.520 1.00 0.00 C ATOM 675 CD LYS A 45 2.026 -7.610 1.543 1.00 0.00 C ATOM 676 CE LYS A 45 1.896 -8.404 0.253 1.00 0.00 C ATOM 677 NZ LYS A 45 2.732 -9.637 0.273 1.00 0.00 N ATOM 0 H LYS A 45 0.279 -4.315 1.459 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.673 -6.073 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.362 -6.686 2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.526 -7.683 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.178 -5.922 0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.563 -5.622 2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.067 -7.325 1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.742 -8.238 2.388 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.852 -8.676 0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.191 -7.779 -0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.615 -10.150 -0.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.731 -9.377 0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.434 -10.246 1.061 1.00 0.00 H new ATOM 691 N VAL A 46 -2.618 -4.355 2.868 1.00 0.00 N ATOM 692 CA VAL A 46 -3.703 -4.085 3.805 1.00 0.00 C ATOM 693 C VAL A 46 -4.884 -3.426 3.101 1.00 0.00 C ATOM 694 O VAL A 46 -6.002 -3.421 3.615 1.00 0.00 O ATOM 695 CB VAL A 46 -3.236 -3.178 4.958 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.293 -3.115 6.050 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.908 -3.667 5.517 1.00 0.00 C ATOM 0 H VAL A 46 -1.998 -3.563 2.701 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.016 -5.046 4.213 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.091 -2.171 4.568 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.945 -2.469 6.856 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.219 -2.714 5.638 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.474 -4.117 6.440 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.593 -3.014 6.331 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.023 -4.684 5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.155 -3.654 4.729 1.00 0.00 H new ATOM 707 N CYS A 47 -4.628 -2.872 1.921 1.00 0.00 N ATOM 708 CA CYS A 47 -5.670 -2.210 1.145 1.00 0.00 C ATOM 709 C CYS A 47 -6.086 -3.065 -0.049 1.00 0.00 C ATOM 710 O CYS A 47 -7.239 -3.034 -0.475 1.00 0.00 O ATOM 711 CB CYS A 47 -5.183 -0.842 0.661 1.00 0.00 C ATOM 712 SG CYS A 47 -5.088 0.420 1.972 1.00 0.00 S ATOM 0 H CYS A 47 -3.708 -2.868 1.481 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.537 -2.073 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.197 -0.958 0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.852 -0.487 -0.123 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.076 0.165 2.747 1.00 0.00 H new ATOM 717 N ALA A 48 -5.136 -3.826 -0.583 1.00 0.00 N ATOM 718 CA ALA A 48 -5.403 -4.692 -1.726 1.00 0.00 C ATOM 719 C ALA A 48 -6.039 -6.005 -1.282 1.00 0.00 C ATOM 720 O ALA A 48 -6.723 -6.670 -2.061 1.00 0.00 O ATOM 721 CB ALA A 48 -4.120 -4.959 -2.497 1.00 0.00 C ATOM 0 H ALA A 48 -4.175 -3.861 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.107 -4.180 -2.382 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.334 -5.607 -3.347 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.707 -4.016 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.397 -5.447 -1.843 1.00 0.00 H new ATOM 727 N LYS A 49 -5.811 -6.374 -0.026 1.00 0.00 N ATOM 728 CA LYS A 49 -6.362 -7.608 0.522 1.00 0.00 C ATOM 729 C LYS A 49 -7.797 -7.820 0.050 1.00 0.00 C ATOM 730 O LYS A 49 -8.043 -8.560 -0.903 1.00 0.00 O ATOM 731 CB LYS A 49 -6.318 -7.575 2.051 1.00 0.00 C ATOM 732 CG LYS A 49 -5.362 -8.591 2.653 1.00 0.00 C ATOM 733 CD LYS A 49 -5.334 -8.499 4.170 1.00 0.00 C ATOM 734 CE LYS A 49 -6.425 -9.352 4.799 1.00 0.00 C ATOM 735 NZ LYS A 49 -5.925 -10.704 5.173 1.00 0.00 N ATOM 0 H LYS A 49 -5.248 -5.835 0.632 1.00 0.00 H new ATOM 0 HA LYS A 49 -5.753 -8.438 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.026 -6.576 2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.320 -7.757 2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.661 -9.596 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.359 -8.427 2.259 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.360 -8.822 4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.461 -7.460 4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.813 -8.850 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.256 -9.452 4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.698 -11.255 5.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.578 -11.193 4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.149 -10.610 5.859 1.00 0.00 H new