USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 THR OG1 : rot 180:sc= 0.0125 USER MOD Set 1.2: A 16 CYS SG : rot -78:sc= -3.44! USER MOD Single : A 5 ASN : amide:sc= -1.61! C(o=-1.6!,f=-2.8!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 38:sc= 1.18 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 4:sc= 1.01 USER MOD Single : A 17 GLN : amide:sc=-0.00915 X(o=-0.0091,f=-0.36) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0174 X(o=-0.017,f=0.18) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -150:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0.196 USER MOD Single : A 52 GLN : amide:sc= -0.513 X(o=-0.51,f=-0.097) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 55 LYS NZ :NH3+ -164:sc=-0.00733 (180deg=-0.116) USER MOD ----------------------------------------------------------------- ATOM 41 N ASP A 4 20.624 2.780 -2.267 1.00 0.00 N ATOM 42 CA ASP A 4 21.902 2.811 -1.555 1.00 0.00 C ATOM 43 C ASP A 4 22.548 1.429 -1.505 1.00 0.00 C ATOM 44 O ASP A 4 21.940 0.431 -1.890 1.00 0.00 O ATOM 45 CB ASP A 4 21.710 3.338 -0.130 1.00 0.00 C ATOM 46 CG ASP A 4 22.698 4.434 0.219 1.00 0.00 C ATOM 47 OD1 ASP A 4 23.141 5.150 -0.703 1.00 0.00 O ATOM 48 OD2 ASP A 4 23.030 4.576 1.415 1.00 0.00 O ATOM 0 HA ASP A 4 22.564 3.481 -2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 4 20.695 3.719 -0.020 1.00 0.00 H new ATOM 0 HB3 ASP A 4 21.820 2.515 0.577 1.00 0.00 H new ATOM 53 N ASN A 5 23.788 1.393 -1.014 1.00 0.00 N ATOM 54 CA ASN A 5 24.551 0.151 -0.887 1.00 0.00 C ATOM 55 C ASN A 5 24.862 -0.469 -2.251 1.00 0.00 C ATOM 56 O ASN A 5 25.990 -0.376 -2.734 1.00 0.00 O ATOM 57 CB ASN A 5 23.809 -0.852 0.006 1.00 0.00 C ATOM 58 CG ASN A 5 24.684 -2.024 0.406 1.00 0.00 C ATOM 59 OD1 ASN A 5 24.382 -3.176 0.093 1.00 0.00 O ATOM 60 ND2 ASN A 5 25.777 -1.736 1.103 1.00 0.00 N ATOM 0 H ASN A 5 24.290 2.221 -0.694 1.00 0.00 H new ATOM 0 HA ASN A 5 25.502 0.400 -0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.454 -0.344 0.903 1.00 0.00 H new ATOM 0 HB3 ASN A 5 22.929 -1.222 -0.520 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.404 -2.484 1.400 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.990 -0.767 1.341 1.00 0.00 H new ATOM 67 N VAL A 6 23.867 -1.106 -2.865 1.00 0.00 N ATOM 68 CA VAL A 6 24.052 -1.741 -4.162 1.00 0.00 C ATOM 69 C VAL A 6 22.965 -1.291 -5.144 1.00 0.00 C ATOM 70 O VAL A 6 22.465 -0.171 -5.043 1.00 0.00 O ATOM 71 CB VAL A 6 24.051 -3.280 -4.017 1.00 0.00 C ATOM 72 CG1 VAL A 6 25.064 -3.713 -2.968 1.00 0.00 C ATOM 73 CG2 VAL A 6 22.662 -3.791 -3.660 1.00 0.00 C ATOM 0 H VAL A 6 22.925 -1.194 -2.483 1.00 0.00 H new ATOM 0 HA VAL A 6 25.019 -1.434 -4.559 1.00 0.00 H new ATOM 0 HB VAL A 6 24.335 -3.713 -4.976 1.00 0.00 H new ATOM 0 HG11 VAL A 6 25.052 -4.799 -2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 6 26.060 -3.385 -3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 6 24.807 -3.266 -2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 6 22.687 -4.876 -3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 6 22.344 -3.350 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.959 -3.513 -4.445 1.00 0.00 H new ATOM 83 N SER A 7 22.603 -2.155 -6.092 1.00 0.00 N ATOM 84 CA SER A 7 21.578 -1.821 -7.074 1.00 0.00 C ATOM 85 C SER A 7 20.755 -3.049 -7.453 1.00 0.00 C ATOM 86 O SER A 7 21.028 -3.705 -8.458 1.00 0.00 O ATOM 87 CB SER A 7 22.221 -1.216 -8.323 1.00 0.00 C ATOM 88 OG SER A 7 21.659 0.048 -8.626 1.00 0.00 O ATOM 0 H SER A 7 23.004 -3.087 -6.199 1.00 0.00 H new ATOM 0 HA SER A 7 20.908 -1.088 -6.625 1.00 0.00 H new ATOM 0 HB2 SER A 7 23.295 -1.112 -8.169 1.00 0.00 H new ATOM 0 HB3 SER A 7 22.084 -1.890 -9.169 1.00 0.00 H new ATOM 0 HG SER A 7 22.089 0.413 -9.427 1.00 0.00 H new ATOM 94 N SER A 8 19.741 -3.347 -6.645 1.00 0.00 N ATOM 95 CA SER A 8 18.868 -4.486 -6.897 1.00 0.00 C ATOM 96 C SER A 8 17.616 -4.420 -6.026 1.00 0.00 C ATOM 97 O SER A 8 17.553 -5.035 -4.961 1.00 0.00 O ATOM 98 CB SER A 8 19.615 -5.796 -6.636 1.00 0.00 C ATOM 99 OG SER A 8 20.301 -6.235 -7.797 1.00 0.00 O ATOM 0 H SER A 8 19.505 -2.813 -5.809 1.00 0.00 H new ATOM 0 HA SER A 8 18.562 -4.451 -7.943 1.00 0.00 H new ATOM 0 HB2 SER A 8 20.326 -5.656 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.909 -6.563 -6.316 1.00 0.00 H new ATOM 0 HG SER A 8 20.674 -5.461 -8.269 1.00 0.00 H new ATOM 105 N CYS A 9 16.617 -3.672 -6.490 1.00 0.00 N ATOM 106 CA CYS A 9 15.361 -3.528 -5.761 1.00 0.00 C ATOM 107 C CYS A 9 14.208 -3.267 -6.729 1.00 0.00 C ATOM 108 O CYS A 9 13.839 -2.118 -6.974 1.00 0.00 O ATOM 109 CB CYS A 9 15.467 -2.393 -4.738 1.00 0.00 C ATOM 110 SG CYS A 9 15.886 -2.949 -3.053 1.00 0.00 S ATOM 0 H CYS A 9 16.654 -3.156 -7.369 1.00 0.00 H new ATOM 0 HA CYS A 9 15.161 -4.458 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 9 16.224 -1.684 -5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.519 -1.856 -4.707 1.00 0.00 H new ATOM 115 N PRO A 10 13.629 -4.340 -7.302 1.00 0.00 N ATOM 116 CA PRO A 10 12.526 -4.244 -8.254 1.00 0.00 C ATOM 117 C PRO A 10 11.169 -4.142 -7.565 1.00 0.00 C ATOM 118 O PRO A 10 11.091 -4.035 -6.341 1.00 0.00 O ATOM 119 CB PRO A 10 12.619 -5.554 -9.052 1.00 0.00 C ATOM 120 CG PRO A 10 13.717 -6.361 -8.421 1.00 0.00 C ATOM 121 CD PRO A 10 14.007 -5.736 -7.086 1.00 0.00 C ATOM 0 HA PRO A 10 12.604 -3.348 -8.869 1.00 0.00 H new ATOM 0 HB2 PRO A 10 11.673 -6.095 -9.021 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.838 -5.354 -10.101 1.00 0.00 H new ATOM 0 HG2 PRO A 10 13.412 -7.401 -8.302 1.00 0.00 H new ATOM 0 HG3 PRO A 10 14.607 -6.359 -9.050 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.424 -6.195 -6.288 1.00 0.00 H new ATOM 0 HD3 PRO A 10 15.057 -5.834 -6.811 1.00 0.00 H new ATOM 129 N SER A 11 10.104 -4.174 -8.365 1.00 0.00 N ATOM 130 CA SER A 11 8.742 -4.088 -7.846 1.00 0.00 C ATOM 131 C SER A 11 8.518 -5.093 -6.719 1.00 0.00 C ATOM 132 O SER A 11 9.328 -5.998 -6.511 1.00 0.00 O ATOM 133 CB SER A 11 7.731 -4.333 -8.969 1.00 0.00 C ATOM 134 OG SER A 11 7.810 -5.666 -9.445 1.00 0.00 O ATOM 0 H SER A 11 10.160 -4.259 -9.380 1.00 0.00 H new ATOM 0 HA SER A 11 8.598 -3.085 -7.445 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.723 -4.133 -8.605 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.918 -3.639 -9.789 1.00 0.00 H new ATOM 0 HG SER A 11 7.153 -5.797 -10.160 1.00 0.00 H new ATOM 140 N SER A 12 7.417 -4.923 -5.990 1.00 0.00 N ATOM 141 CA SER A 12 7.087 -5.809 -4.877 1.00 0.00 C ATOM 142 C SER A 12 8.168 -5.743 -3.803 1.00 0.00 C ATOM 143 O SER A 12 8.236 -6.598 -2.919 1.00 0.00 O ATOM 144 CB SER A 12 6.916 -7.248 -5.367 1.00 0.00 C ATOM 145 OG SER A 12 5.676 -7.787 -4.941 1.00 0.00 O ATOM 0 H SER A 12 6.738 -4.179 -6.151 1.00 0.00 H new ATOM 0 HA SER A 12 6.144 -5.476 -4.443 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.973 -7.274 -6.455 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.733 -7.864 -4.990 1.00 0.00 H new ATOM 0 HG SER A 12 5.589 -8.707 -5.268 1.00 0.00 H new ATOM 151 N ASP A 13 9.009 -4.719 -3.889 1.00 0.00 N ATOM 152 CA ASP A 13 10.092 -4.524 -2.933 1.00 0.00 C ATOM 153 C ASP A 13 10.588 -3.083 -2.977 1.00 0.00 C ATOM 154 O ASP A 13 11.102 -2.623 -3.997 1.00 0.00 O ATOM 155 CB ASP A 13 11.245 -5.485 -3.233 1.00 0.00 C ATOM 156 CG ASP A 13 11.313 -6.632 -2.244 1.00 0.00 C ATOM 157 OD1 ASP A 13 11.933 -6.455 -1.174 1.00 0.00 O ATOM 158 OD2 ASP A 13 10.747 -7.705 -2.539 1.00 0.00 O ATOM 0 H ASP A 13 8.960 -4.006 -4.617 1.00 0.00 H new ATOM 0 HA ASP A 13 9.711 -4.732 -1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 13 11.129 -5.884 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 13 12.186 -4.936 -3.214 1.00 0.00 H new ATOM 163 N THR A 14 10.422 -2.371 -1.868 1.00 0.00 N ATOM 164 CA THR A 14 10.845 -0.978 -1.785 1.00 0.00 C ATOM 165 C THR A 14 12.114 -0.832 -0.954 1.00 0.00 C ATOM 166 O THR A 14 12.401 -1.659 -0.088 1.00 0.00 O ATOM 167 CB THR A 14 9.744 -0.090 -1.177 1.00 0.00 C ATOM 168 OG1 THR A 14 9.975 0.089 0.225 1.00 0.00 O ATOM 169 CG2 THR A 14 8.369 -0.705 -1.394 1.00 0.00 C ATOM 0 H THR A 14 9.998 -2.735 -1.015 1.00 0.00 H new ATOM 0 HA THR A 14 11.044 -0.651 -2.806 1.00 0.00 H new ATOM 0 HB THR A 14 9.775 0.878 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.271 0.656 0.603 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.608 -0.059 -0.956 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.183 -0.812 -2.463 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.330 -1.685 -0.919 1.00 0.00 H new ATOM 177 N CYS A 15 12.869 0.228 -1.224 1.00 0.00 N ATOM 178 CA CYS A 15 14.106 0.489 -0.501 1.00 0.00 C ATOM 179 C CYS A 15 13.825 1.247 0.795 1.00 0.00 C ATOM 180 O CYS A 15 13.170 2.291 0.788 1.00 0.00 O ATOM 181 CB CYS A 15 15.081 1.274 -1.388 1.00 0.00 C ATOM 182 SG CYS A 15 14.940 3.088 -1.250 1.00 0.00 S ATOM 0 H CYS A 15 12.645 0.920 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 15 14.564 -0.465 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.100 0.981 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.917 0.988 -2.427 1.00 0.00 H new ATOM 0 HG CYS A 15 14.073 3.387 -0.329 1.00 0.00 H new ATOM 187 N CYS A 16 14.313 0.711 1.910 1.00 0.00 N ATOM 188 CA CYS A 16 14.106 1.335 3.212 1.00 0.00 C ATOM 189 C CYS A 16 15.359 1.227 4.076 1.00 0.00 C ATOM 190 O CYS A 16 16.284 0.482 3.753 1.00 0.00 O ATOM 191 CB CYS A 16 12.918 0.688 3.929 1.00 0.00 C ATOM 192 SG CYS A 16 12.152 -0.667 3.010 1.00 0.00 S ATOM 0 H CYS A 16 14.854 -0.153 1.938 1.00 0.00 H new ATOM 0 HA CYS A 16 13.891 2.391 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.251 0.314 4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.165 1.452 4.124 1.00 0.00 H new ATOM 0 HG CYS A 16 11.395 -0.181 2.071 1.00 0.00 H new ATOM 198 N GLN A 17 15.382 1.976 5.176 1.00 0.00 N ATOM 199 CA GLN A 17 16.522 1.962 6.086 1.00 0.00 C ATOM 200 C GLN A 17 16.427 0.787 7.054 1.00 0.00 C ATOM 201 O GLN A 17 15.342 0.258 7.298 1.00 0.00 O ATOM 202 CB GLN A 17 16.600 3.278 6.867 1.00 0.00 C ATOM 203 CG GLN A 17 17.960 3.954 6.783 1.00 0.00 C ATOM 204 CD GLN A 17 18.353 4.640 8.077 1.00 0.00 C ATOM 205 OE1 GLN A 17 17.498 5.080 8.845 1.00 0.00 O ATOM 206 NE2 GLN A 17 19.655 4.736 8.323 1.00 0.00 N ATOM 0 H GLN A 17 14.625 2.599 5.457 1.00 0.00 H new ATOM 0 HA GLN A 17 17.428 1.850 5.491 1.00 0.00 H new ATOM 0 HB2 GLN A 17 15.840 3.961 6.489 1.00 0.00 H new ATOM 0 HB3 GLN A 17 16.363 3.085 7.913 1.00 0.00 H new ATOM 0 HG2 GLN A 17 18.715 3.211 6.526 1.00 0.00 H new ATOM 0 HG3 GLN A 17 17.947 4.688 5.977 1.00 0.00 H new ATOM 0 HE21 GLN A 17 20.329 4.357 7.658 1.00 0.00 H new ATOM 0 HE22 GLN A 17 19.981 5.189 9.177 1.00 0.00 H new ATOM 215 N LEU A 18 17.568 0.385 7.603 1.00 0.00 N ATOM 216 CA LEU A 18 17.614 -0.729 8.543 1.00 0.00 C ATOM 217 C LEU A 18 17.750 -0.226 9.977 1.00 0.00 C ATOM 218 O LEU A 18 17.571 0.961 10.248 1.00 0.00 O ATOM 219 CB LEU A 18 18.779 -1.663 8.205 1.00 0.00 C ATOM 220 CG LEU A 18 18.391 -2.939 7.456 1.00 0.00 C ATOM 221 CD1 LEU A 18 19.366 -3.207 6.321 1.00 0.00 C ATOM 222 CD2 LEU A 18 18.342 -4.123 8.412 1.00 0.00 C ATOM 0 H LEU A 18 18.474 0.814 7.413 1.00 0.00 H new ATOM 0 HA LEU A 18 16.678 -1.282 8.458 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.503 -1.113 7.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.281 -1.942 9.131 1.00 0.00 H new ATOM 0 HG LEU A 18 17.398 -2.801 7.029 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.075 -4.118 5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.352 -2.369 5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.371 -3.326 6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 18 18.064 -5.023 7.863 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.322 -4.264 8.867 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.604 -3.931 9.191 1.00 0.00 H new ATOM 234 N THR A 19 18.067 -1.138 10.892 1.00 0.00 N ATOM 235 CA THR A 19 18.228 -0.787 12.297 1.00 0.00 C ATOM 236 C THR A 19 19.658 -1.029 12.763 1.00 0.00 C ATOM 237 O THR A 19 19.937 -1.049 13.962 1.00 0.00 O ATOM 238 CB THR A 19 17.267 -1.592 13.191 1.00 0.00 C ATOM 239 OG1 THR A 19 17.160 -2.937 12.712 1.00 0.00 O ATOM 240 CG2 THR A 19 15.889 -0.949 13.221 1.00 0.00 C ATOM 0 H THR A 19 18.217 -2.125 10.684 1.00 0.00 H new ATOM 0 HA THR A 19 17.993 0.274 12.386 1.00 0.00 H new ATOM 0 HB THR A 19 17.670 -1.599 14.204 1.00 0.00 H new ATOM 0 HG1 THR A 19 16.548 -3.442 13.288 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.228 -1.535 13.859 1.00 0.00 H new ATOM 0 HG22 THR A 19 15.969 0.064 13.615 1.00 0.00 H new ATOM 0 HG23 THR A 19 15.482 -0.914 12.211 1.00 0.00 H new ATOM 248 N SER A 20 20.563 -1.215 11.806 1.00 0.00 N ATOM 249 CA SER A 20 21.966 -1.456 12.119 1.00 0.00 C ATOM 250 C SER A 20 22.854 -0.380 11.503 1.00 0.00 C ATOM 251 O SER A 20 23.980 -0.161 11.949 1.00 0.00 O ATOM 252 CB SER A 20 22.392 -2.838 11.618 1.00 0.00 C ATOM 253 OG SER A 20 22.021 -3.850 12.538 1.00 0.00 O ATOM 0 H SER A 20 20.349 -1.203 10.809 1.00 0.00 H new ATOM 0 HA SER A 20 22.083 -1.419 13.202 1.00 0.00 H new ATOM 0 HB2 SER A 20 21.931 -3.035 10.650 1.00 0.00 H new ATOM 0 HB3 SER A 20 23.471 -2.857 11.467 1.00 0.00 H new ATOM 0 HG SER A 20 22.303 -4.724 12.194 1.00 0.00 H new ATOM 259 N GLY A 21 22.338 0.292 10.478 1.00 0.00 N ATOM 260 CA GLY A 21 23.096 1.340 9.820 1.00 0.00 C ATOM 261 C GLY A 21 23.287 1.079 8.339 1.00 0.00 C ATOM 262 O GLY A 21 24.220 1.601 7.727 1.00 0.00 O ATOM 0 H GLY A 21 21.408 0.129 10.092 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.584 2.293 9.954 1.00 0.00 H new ATOM 0 HA3 GLY A 21 24.071 1.432 10.298 1.00 0.00 H new ATOM 266 N GLU A 22 22.404 0.270 7.761 1.00 0.00 N ATOM 267 CA GLU A 22 22.481 -0.057 6.341 1.00 0.00 C ATOM 268 C GLU A 22 21.117 0.093 5.675 1.00 0.00 C ATOM 269 O GLU A 22 20.152 0.527 6.305 1.00 0.00 O ATOM 270 CB GLU A 22 22.999 -1.485 6.150 1.00 0.00 C ATOM 271 CG GLU A 22 24.107 -1.868 7.120 1.00 0.00 C ATOM 272 CD GLU A 22 23.853 -3.198 7.800 1.00 0.00 C ATOM 273 OE1 GLU A 22 22.671 -3.571 7.956 1.00 0.00 O ATOM 274 OE2 GLU A 22 24.837 -3.869 8.179 1.00 0.00 O ATOM 0 H GLU A 22 21.627 -0.171 8.254 1.00 0.00 H new ATOM 0 HA GLU A 22 23.176 0.639 5.871 1.00 0.00 H new ATOM 0 HB2 GLU A 22 22.169 -2.182 6.267 1.00 0.00 H new ATOM 0 HB3 GLU A 22 23.367 -1.595 5.130 1.00 0.00 H new ATOM 0 HG2 GLU A 22 25.055 -1.914 6.583 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.207 -1.090 7.877 1.00 0.00 H new ATOM 281 N TRP A 23 21.042 -0.269 4.398 1.00 0.00 N ATOM 282 CA TRP A 23 19.794 -0.176 3.647 1.00 0.00 C ATOM 283 C TRP A 23 19.392 -1.541 3.095 1.00 0.00 C ATOM 284 O TRP A 23 20.247 -2.367 2.776 1.00 0.00 O ATOM 285 CB TRP A 23 19.932 0.832 2.504 1.00 0.00 C ATOM 286 CG TRP A 23 19.897 2.259 2.964 1.00 0.00 C ATOM 287 CD1 TRP A 23 20.912 2.955 3.554 1.00 0.00 C ATOM 288 CD2 TRP A 23 18.790 3.164 2.871 1.00 0.00 C ATOM 289 NE1 TRP A 23 20.504 4.237 3.835 1.00 0.00 N ATOM 290 CE2 TRP A 23 19.206 4.389 3.424 1.00 0.00 C ATOM 291 CE3 TRP A 23 17.490 3.057 2.372 1.00 0.00 C ATOM 292 CZ2 TRP A 23 18.365 5.498 3.493 1.00 0.00 C ATOM 293 CZ3 TRP A 23 16.656 4.157 2.441 1.00 0.00 C ATOM 294 CH2 TRP A 23 17.097 5.364 2.997 1.00 0.00 C ATOM 0 H TRP A 23 21.831 -0.630 3.861 1.00 0.00 H new ATOM 0 HA TRP A 23 19.014 0.166 4.327 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.870 0.650 1.979 1.00 0.00 H new ATOM 0 HB3 TRP A 23 19.128 0.669 1.786 1.00 0.00 H new ATOM 0 HD1 TRP A 23 21.893 2.557 3.769 1.00 0.00 H new ATOM 0 HE1 TRP A 23 21.074 4.958 4.277 1.00 0.00 H new ATOM 0 HE3 TRP A 23 17.142 2.130 1.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 18.702 6.430 3.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 15.648 4.084 2.060 1.00 0.00 H new ATOM 0 HH2 TRP A 23 16.422 6.207 3.035 1.00 0.00 H new ATOM 305 N GLY A 24 18.086 -1.771 2.988 1.00 0.00 N ATOM 306 CA GLY A 24 17.596 -3.038 2.477 1.00 0.00 C ATOM 307 C GLY A 24 16.190 -2.937 1.917 1.00 0.00 C ATOM 308 O GLY A 24 15.458 -1.995 2.225 1.00 0.00 O ATOM 0 H GLY A 24 17.360 -1.103 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 24 18.269 -3.396 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.612 -3.779 3.277 1.00 0.00 H new ATOM 312 N CYS A 25 15.814 -3.912 1.096 1.00 0.00 N ATOM 313 CA CYS A 25 14.487 -3.935 0.490 1.00 0.00 C ATOM 314 C CYS A 25 13.495 -4.676 1.382 1.00 0.00 C ATOM 315 O CYS A 25 13.806 -5.738 1.921 1.00 0.00 O ATOM 316 CB CYS A 25 14.544 -4.598 -0.887 1.00 0.00 C ATOM 317 SG CYS A 25 14.096 -3.492 -2.264 1.00 0.00 S ATOM 0 H CYS A 25 16.410 -4.697 0.835 1.00 0.00 H new ATOM 0 HA CYS A 25 14.149 -2.905 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 25 15.552 -4.978 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.874 -5.458 -0.893 1.00 0.00 H new ATOM 322 N CYS A 26 12.301 -4.112 1.529 1.00 0.00 N ATOM 323 CA CYS A 26 11.262 -4.721 2.354 1.00 0.00 C ATOM 324 C CYS A 26 10.350 -5.609 1.510 1.00 0.00 C ATOM 325 O CYS A 26 9.863 -5.189 0.459 1.00 0.00 O ATOM 326 CB CYS A 26 10.435 -3.638 3.051 1.00 0.00 C ATOM 327 SG CYS A 26 9.982 -4.037 4.756 1.00 0.00 S ATOM 0 H CYS A 26 12.028 -3.234 1.088 1.00 0.00 H new ATOM 0 HA CYS A 26 11.747 -5.340 3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.999 -2.705 3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.525 -3.464 2.476 1.00 0.00 H new ATOM 0 HG CYS A 26 9.287 -3.061 5.260 1.00 0.00 H new ATOM 333 N PRO A 27 10.107 -6.857 1.956 1.00 0.00 N ATOM 334 CA PRO A 27 9.248 -7.801 1.230 1.00 0.00 C ATOM 335 C PRO A 27 7.816 -7.298 1.091 1.00 0.00 C ATOM 336 O PRO A 27 7.064 -7.765 0.235 1.00 0.00 O ATOM 337 CB PRO A 27 9.283 -9.069 2.094 1.00 0.00 C ATOM 338 CG PRO A 27 10.487 -8.920 2.959 1.00 0.00 C ATOM 339 CD PRO A 27 10.647 -7.446 3.192 1.00 0.00 C ATOM 0 HA PRO A 27 9.598 -7.956 0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.377 -9.162 2.693 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.350 -9.965 1.476 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.359 -9.453 3.901 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.370 -9.337 2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.096 -7.114 4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.691 -7.173 3.347 1.00 0.00 H new ATOM 347 N ILE A 28 7.442 -6.345 1.940 1.00 0.00 N ATOM 348 CA ILE A 28 6.098 -5.781 1.914 1.00 0.00 C ATOM 349 C ILE A 28 6.132 -4.276 1.654 1.00 0.00 C ATOM 350 O ILE A 28 6.459 -3.494 2.546 1.00 0.00 O ATOM 351 CB ILE A 28 5.354 -6.042 3.239 1.00 0.00 C ATOM 352 CG1 ILE A 28 5.402 -7.531 3.598 1.00 0.00 C ATOM 353 CG2 ILE A 28 3.915 -5.555 3.149 1.00 0.00 C ATOM 354 CD1 ILE A 28 4.772 -8.435 2.557 1.00 0.00 C ATOM 0 H ILE A 28 8.052 -5.948 2.655 1.00 0.00 H new ATOM 0 HA ILE A 28 5.567 -6.275 1.100 1.00 0.00 H new ATOM 0 HB ILE A 28 5.854 -5.484 4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.441 -7.827 3.741 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.894 -7.681 4.551 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.406 -5.748 4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.905 -4.485 2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.402 -6.083 2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.845 -9.472 2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.723 -8.168 2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.294 -8.316 1.608 1.00 0.00 H new ATOM 529 N CYS A 41 2.629 18.462 2.391 1.00 0.00 N ATOM 530 CA CYS A 41 2.027 17.470 1.508 1.00 0.00 C ATOM 531 C CYS A 41 1.443 16.310 2.314 1.00 0.00 C ATOM 532 O CYS A 41 2.096 15.783 3.215 1.00 0.00 O ATOM 533 CB CYS A 41 3.066 16.943 0.517 1.00 0.00 C ATOM 534 SG CYS A 41 3.740 18.212 -0.603 1.00 0.00 S ATOM 0 HA CYS A 41 1.219 17.951 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.888 16.493 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.614 16.151 -0.080 1.00 0.00 H new ATOM 539 N PRO A 42 0.202 15.893 1.998 1.00 0.00 N ATOM 540 CA PRO A 42 -0.461 14.788 2.701 1.00 0.00 C ATOM 541 C PRO A 42 0.335 13.489 2.615 1.00 0.00 C ATOM 542 O PRO A 42 1.339 13.413 1.906 1.00 0.00 O ATOM 543 CB PRO A 42 -1.807 14.642 1.979 1.00 0.00 C ATOM 544 CG PRO A 42 -1.640 15.359 0.682 1.00 0.00 C ATOM 545 CD PRO A 42 -0.651 16.458 0.941 1.00 0.00 C ATOM 0 HA PRO A 42 -0.563 14.993 3.767 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.055 13.593 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.617 15.075 2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.279 14.684 -0.093 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.591 15.764 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.077 16.703 0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.143 17.375 1.266 1.00 0.00 H new ATOM 553 N GLN A 43 -0.116 12.473 3.343 1.00 0.00 N ATOM 554 CA GLN A 43 0.557 11.178 3.351 1.00 0.00 C ATOM 555 C GLN A 43 0.128 10.327 2.159 1.00 0.00 C ATOM 556 O GLN A 43 -0.274 9.173 2.319 1.00 0.00 O ATOM 557 CB GLN A 43 0.263 10.435 4.657 1.00 0.00 C ATOM 558 CG GLN A 43 1.509 9.911 5.351 1.00 0.00 C ATOM 559 CD GLN A 43 1.511 8.400 5.479 1.00 0.00 C ATOM 560 OE1 GLN A 43 1.189 7.685 4.531 1.00 0.00 O ATOM 561 NE2 GLN A 43 1.876 7.907 6.658 1.00 0.00 N ATOM 0 H GLN A 43 -0.945 12.521 3.935 1.00 0.00 H new ATOM 0 HA GLN A 43 1.630 11.357 3.275 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -0.266 11.104 5.335 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.405 9.600 4.448 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.391 10.226 4.794 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.583 10.356 6.343 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.135 8.538 7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 43 1.897 6.898 6.804 1.00 0.00 H new ATOM 570 N GLY A 44 0.216 10.902 0.964 1.00 0.00 N ATOM 571 CA GLY A 44 -0.166 10.181 -0.236 1.00 0.00 C ATOM 572 C GLY A 44 0.739 10.489 -1.415 1.00 0.00 C ATOM 573 O GLY A 44 0.398 10.189 -2.560 1.00 0.00 O ATOM 0 H GLY A 44 0.545 11.854 0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.143 9.110 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.194 10.434 -0.496 1.00 0.00 H new ATOM 577 N TYR A 45 1.893 11.087 -1.136 1.00 0.00 N ATOM 578 CA TYR A 45 2.849 11.435 -2.182 1.00 0.00 C ATOM 579 C TYR A 45 4.280 11.201 -1.711 1.00 0.00 C ATOM 580 O TYR A 45 4.516 10.868 -0.549 1.00 0.00 O ATOM 581 CB TYR A 45 2.673 12.896 -2.603 1.00 0.00 C ATOM 582 CG TYR A 45 1.330 13.195 -3.231 1.00 0.00 C ATOM 583 CD1 TYR A 45 0.957 12.607 -4.433 1.00 0.00 C ATOM 584 CD2 TYR A 45 0.436 14.068 -2.623 1.00 0.00 C ATOM 585 CE1 TYR A 45 -0.268 12.880 -5.012 1.00 0.00 C ATOM 586 CE2 TYR A 45 -0.791 14.346 -3.196 1.00 0.00 C ATOM 587 CZ TYR A 45 -1.138 13.749 -4.389 1.00 0.00 C ATOM 588 OH TYR A 45 -2.359 14.022 -4.961 1.00 0.00 O ATOM 0 H TYR A 45 2.189 11.341 -0.194 1.00 0.00 H new ATOM 0 HA TYR A 45 2.656 10.792 -3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.805 13.534 -1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.460 13.158 -3.310 1.00 0.00 H new ATOM 0 HD1 TYR A 45 1.636 11.925 -4.923 1.00 0.00 H new ATOM 0 HD2 TYR A 45 0.704 14.537 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -0.542 12.415 -5.947 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.474 15.028 -2.711 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.852 14.652 -4.395 1.00 0.00 H new ATOM 598 N THR A 46 5.234 11.378 -2.622 1.00 0.00 N ATOM 599 CA THR A 46 6.643 11.185 -2.301 1.00 0.00 C ATOM 600 C THR A 46 7.458 12.435 -2.609 1.00 0.00 C ATOM 601 O THR A 46 7.076 13.244 -3.454 1.00 0.00 O ATOM 602 CB THR A 46 7.241 10.006 -3.087 1.00 0.00 C ATOM 603 OG1 THR A 46 6.247 8.994 -3.288 1.00 0.00 O ATOM 604 CG2 THR A 46 8.435 9.414 -2.352 1.00 0.00 C ATOM 0 H THR A 46 5.056 11.655 -3.587 1.00 0.00 H new ATOM 0 HA THR A 46 6.692 10.972 -1.233 1.00 0.00 H new ATOM 0 HB THR A 46 7.579 10.378 -4.054 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.679 8.116 -3.333 1.00 0.00 H new ATOM 0 HG21 THR A 46 8.841 8.582 -2.928 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.202 10.178 -2.229 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.119 9.057 -1.372 1.00 0.00 H new ATOM 612 N CYS A 47 8.588 12.583 -1.926 1.00 0.00 N ATOM 613 CA CYS A 47 9.462 13.731 -2.133 1.00 0.00 C ATOM 614 C CYS A 47 10.451 13.459 -3.263 1.00 0.00 C ATOM 615 O CYS A 47 11.564 12.989 -3.028 1.00 0.00 O ATOM 616 CB CYS A 47 10.218 14.065 -0.845 1.00 0.00 C ATOM 617 SG CYS A 47 10.786 12.605 0.085 1.00 0.00 S ATOM 0 H CYS A 47 8.920 11.922 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 47 8.843 14.584 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.081 14.683 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.572 14.663 -0.202 1.00 0.00 H new ATOM 0 HG CYS A 47 11.415 12.990 1.155 1.00 0.00 H new ATOM 622 N VAL A 48 10.035 13.758 -4.491 1.00 0.00 N ATOM 623 CA VAL A 48 10.880 13.545 -5.660 1.00 0.00 C ATOM 624 C VAL A 48 11.684 14.799 -5.991 1.00 0.00 C ATOM 625 O VAL A 48 11.622 15.795 -5.270 1.00 0.00 O ATOM 626 CB VAL A 48 10.043 13.141 -6.889 1.00 0.00 C ATOM 627 CG1 VAL A 48 9.334 11.818 -6.643 1.00 0.00 C ATOM 628 CG2 VAL A 48 9.043 14.232 -7.240 1.00 0.00 C ATOM 0 H VAL A 48 9.117 14.149 -4.701 1.00 0.00 H new ATOM 0 HA VAL A 48 11.565 12.733 -5.415 1.00 0.00 H new ATOM 0 HB VAL A 48 10.717 13.014 -7.736 1.00 0.00 H new ATOM 0 HG11 VAL A 48 8.748 11.550 -7.522 1.00 0.00 H new ATOM 0 HG12 VAL A 48 10.072 11.040 -6.448 1.00 0.00 H new ATOM 0 HG13 VAL A 48 8.673 11.914 -5.782 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.462 13.927 -8.110 1.00 0.00 H new ATOM 0 HG22 VAL A 48 8.373 14.397 -6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 48 9.576 15.156 -7.465 1.00 0.00 H new ATOM 638 N ALA A 49 12.437 14.744 -7.087 1.00 0.00 N ATOM 639 CA ALA A 49 13.254 15.875 -7.516 1.00 0.00 C ATOM 640 C ALA A 49 12.401 17.120 -7.738 1.00 0.00 C ATOM 641 O ALA A 49 11.171 17.056 -7.711 1.00 0.00 O ATOM 642 CB ALA A 49 14.014 15.523 -8.786 1.00 0.00 C ATOM 0 H ALA A 49 12.498 13.927 -7.695 1.00 0.00 H new ATOM 0 HA ALA A 49 13.969 16.094 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 49 14.620 16.375 -9.096 1.00 0.00 H new ATOM 0 HB2 ALA A 49 14.662 14.667 -8.597 1.00 0.00 H new ATOM 0 HB3 ALA A 49 13.306 15.275 -9.577 1.00 0.00 H new ATOM 648 N GLU A 50 13.067 18.254 -7.954 1.00 0.00 N ATOM 649 CA GLU A 50 12.378 19.523 -8.180 1.00 0.00 C ATOM 650 C GLU A 50 11.534 19.910 -6.970 1.00 0.00 C ATOM 651 O GLU A 50 10.694 20.808 -7.049 1.00 0.00 O ATOM 652 CB GLU A 50 11.498 19.440 -9.430 1.00 0.00 C ATOM 653 CG GLU A 50 11.266 20.783 -10.103 1.00 0.00 C ATOM 654 CD GLU A 50 9.808 21.017 -10.448 1.00 0.00 C ATOM 655 OE1 GLU A 50 9.367 20.544 -11.517 1.00 0.00 O ATOM 656 OE2 GLU A 50 9.106 21.673 -9.649 1.00 0.00 O ATOM 0 H GLU A 50 14.085 18.319 -7.977 1.00 0.00 H new ATOM 0 HA GLU A 50 13.134 20.293 -8.331 1.00 0.00 H new ATOM 0 HB2 GLU A 50 11.961 18.760 -10.145 1.00 0.00 H new ATOM 0 HB3 GLU A 50 10.535 19.009 -9.158 1.00 0.00 H new ATOM 0 HG2 GLU A 50 11.612 21.580 -9.445 1.00 0.00 H new ATOM 0 HG3 GLU A 50 11.864 20.838 -11.012 1.00 0.00 H new ATOM 663 N GLY A 51 11.764 19.230 -5.850 1.00 0.00 N ATOM 664 CA GLY A 51 11.019 19.517 -4.636 1.00 0.00 C ATOM 665 C GLY A 51 9.518 19.445 -4.838 1.00 0.00 C ATOM 666 O GLY A 51 8.805 20.416 -4.588 1.00 0.00 O ATOM 0 H GLY A 51 12.454 18.484 -5.761 1.00 0.00 H new ATOM 0 HA2 GLY A 51 11.311 18.810 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 51 11.286 20.511 -4.278 1.00 0.00 H new ATOM 670 N GLN A 52 9.037 18.290 -5.289 1.00 0.00 N ATOM 671 CA GLN A 52 7.610 18.096 -5.523 1.00 0.00 C ATOM 672 C GLN A 52 7.120 16.807 -4.870 1.00 0.00 C ATOM 673 O GLN A 52 7.876 15.846 -4.726 1.00 0.00 O ATOM 674 CB GLN A 52 7.318 18.061 -7.025 1.00 0.00 C ATOM 675 CG GLN A 52 6.732 19.357 -7.561 1.00 0.00 C ATOM 676 CD GLN A 52 5.222 19.413 -7.427 1.00 0.00 C ATOM 677 OE1 GLN A 52 4.665 20.405 -6.955 1.00 0.00 O ATOM 678 NE2 GLN A 52 4.551 18.345 -7.842 1.00 0.00 N ATOM 0 H GLN A 52 9.614 17.475 -5.499 1.00 0.00 H new ATOM 0 HA GLN A 52 7.078 18.935 -5.074 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.241 17.840 -7.561 1.00 0.00 H new ATOM 0 HB3 GLN A 52 6.626 17.245 -7.233 1.00 0.00 H new ATOM 0 HG2 GLN A 52 7.172 20.199 -7.027 1.00 0.00 H new ATOM 0 HG3 GLN A 52 7.004 19.468 -8.611 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.053 17.545 -8.227 1.00 0.00 H new ATOM 0 HE22 GLN A 52 3.533 18.325 -7.776 1.00 0.00 H new ATOM 687 N CYS A 53 5.850 16.796 -4.477 1.00 0.00 N ATOM 688 CA CYS A 53 5.253 15.628 -3.840 1.00 0.00 C ATOM 689 C CYS A 53 4.369 14.866 -4.821 1.00 0.00 C ATOM 690 O CYS A 53 3.337 15.371 -5.266 1.00 0.00 O ATOM 691 CB CYS A 53 4.434 16.050 -2.618 1.00 0.00 C ATOM 692 SG CYS A 53 5.269 17.265 -1.546 1.00 0.00 S ATOM 0 H CYS A 53 5.213 17.585 -4.589 1.00 0.00 H new ATOM 0 HA CYS A 53 6.059 14.969 -3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.487 16.470 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.197 15.164 -2.029 1.00 0.00 H new ATOM 697 N GLN A 54 4.784 13.649 -5.157 1.00 0.00 N ATOM 698 CA GLN A 54 4.037 12.811 -6.087 1.00 0.00 C ATOM 699 C GLN A 54 4.368 11.337 -5.867 1.00 0.00 C ATOM 700 O GLN A 54 5.453 11.001 -5.391 1.00 0.00 O ATOM 701 CB GLN A 54 4.348 13.228 -7.533 1.00 0.00 C ATOM 702 CG GLN A 54 4.286 12.091 -8.542 1.00 0.00 C ATOM 703 CD GLN A 54 3.855 12.554 -9.919 1.00 0.00 C ATOM 704 OE1 GLN A 54 2.772 13.114 -10.089 1.00 0.00 O ATOM 705 NE2 GLN A 54 4.704 12.321 -10.913 1.00 0.00 N ATOM 0 H GLN A 54 5.637 13.220 -4.797 1.00 0.00 H new ATOM 0 HA GLN A 54 2.971 12.948 -5.905 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.644 14.004 -7.834 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.343 13.672 -7.564 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.266 11.619 -8.612 1.00 0.00 H new ATOM 0 HG3 GLN A 54 3.591 11.331 -8.185 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.591 11.854 -10.727 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.469 12.609 -11.863 1.00 0.00 H new ATOM 714 N LYS A 55 3.427 10.463 -6.214 1.00 0.00 N ATOM 715 CA LYS A 55 3.623 9.026 -6.055 1.00 0.00 C ATOM 716 C LYS A 55 4.510 8.476 -7.166 1.00 0.00 C ATOM 717 O LYS A 55 4.576 9.041 -8.258 1.00 0.00 O ATOM 718 CB LYS A 55 2.275 8.303 -6.056 1.00 0.00 C ATOM 719 CG LYS A 55 2.202 7.152 -5.064 1.00 0.00 C ATOM 720 CD LYS A 55 2.044 7.656 -3.638 1.00 0.00 C ATOM 721 CE LYS A 55 1.422 6.599 -2.739 1.00 0.00 C ATOM 722 NZ LYS A 55 -0.030 6.421 -3.015 1.00 0.00 N ATOM 0 H LYS A 55 2.523 10.725 -6.606 1.00 0.00 H new ATOM 0 HA LYS A 55 4.117 8.853 -5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.487 9.020 -5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.077 7.922 -7.058 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.363 6.504 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.106 6.547 -5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.018 7.944 -3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.421 8.551 -3.634 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.938 5.650 -2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.561 6.882 -1.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.473 5.909 -2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.480 7.353 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.152 5.877 -3.893 1.00 0.00 H new ATOM 736 N LEU A 56 5.193 7.372 -6.881 1.00 0.00 N ATOM 737 CA LEU A 56 6.078 6.748 -7.859 1.00 0.00 C ATOM 738 C LEU A 56 5.441 5.495 -8.451 1.00 0.00 C ATOM 739 O LEU A 56 4.525 4.916 -7.868 1.00 0.00 O ATOM 740 CB LEU A 56 7.424 6.394 -7.219 1.00 0.00 C ATOM 741 CG LEU A 56 7.590 6.824 -5.760 1.00 0.00 C ATOM 742 CD1 LEU A 56 7.488 5.619 -4.837 1.00 0.00 C ATOM 743 CD2 LEU A 56 8.918 7.539 -5.564 1.00 0.00 C ATOM 0 H LEU A 56 5.151 6.891 -5.982 1.00 0.00 H new ATOM 0 HA LEU A 56 6.245 7.465 -8.662 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.564 5.315 -7.280 1.00 0.00 H new ATOM 0 HB3 LEU A 56 8.219 6.852 -7.808 1.00 0.00 H new ATOM 0 HG LEU A 56 6.787 7.518 -5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.608 5.942 -3.803 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.512 5.149 -4.959 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.270 4.902 -5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 56 9.020 7.838 -4.521 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.735 6.869 -5.831 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.952 8.424 -6.200 1.00 0.00 H new