USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc=-0.00966 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -128:sc= 0.675 (180deg=-0.0145) USER MOD Single : A 4 GLN : amide:sc= 0.462 X(o=0.46,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.97 K(o=0.97,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= 1.06 (180deg=0.199) USER MOD Single : A 20 HIS : no HD1:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 36 LYS NZ :NH3+ -177:sc= 0.774 (180deg=0.772) USER MOD ----------------------------------------------------------------- ATOM 49 N GLN A 4 20.366 20.460 34.890 1.00 0.00 N ATOM 50 CA GLN A 4 20.042 21.135 33.624 1.00 0.00 C ATOM 51 C GLN A 4 21.275 21.657 32.868 1.00 0.00 C ATOM 52 O GLN A 4 21.146 22.322 31.845 1.00 0.00 O ATOM 53 CB GLN A 4 18.972 22.195 33.852 1.00 0.00 C ATOM 54 CG GLN A 4 19.382 23.427 34.660 1.00 0.00 C ATOM 55 CD GLN A 4 18.111 24.156 35.017 1.00 0.00 C ATOM 56 OE1 GLN A 4 17.627 24.152 36.143 1.00 0.00 O ATOM 57 NE2 GLN A 4 17.450 24.682 34.025 1.00 0.00 N ATOM 0 HA GLN A 4 19.626 20.386 32.950 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.614 22.531 32.879 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.129 21.723 34.356 1.00 0.00 H new ATOM 0 HG2 GLN A 4 19.927 23.137 35.558 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.045 24.068 34.079 1.00 0.00 H new ATOM 0 HE21 GLN A 4 17.853 24.685 33.088 1.00 0.00 H new ATOM 0 HE22 GLN A 4 16.529 25.091 34.185 1.00 0.00 H new ATOM 66 N PHE A 5 22.487 21.397 33.382 1.00 0.00 N ATOM 67 CA PHE A 5 23.771 21.918 32.862 1.00 0.00 C ATOM 68 C PHE A 5 23.838 23.458 32.771 1.00 0.00 C ATOM 69 O PHE A 5 24.717 24.011 32.116 1.00 0.00 O ATOM 70 CB PHE A 5 24.115 21.231 31.528 1.00 0.00 C ATOM 71 CG PHE A 5 23.996 19.720 31.569 1.00 0.00 C ATOM 72 CD1 PHE A 5 22.789 19.107 31.183 1.00 0.00 C ATOM 73 CD2 PHE A 5 25.061 18.932 32.040 1.00 0.00 C ATOM 74 CE1 PHE A 5 22.647 17.712 31.248 1.00 0.00 C ATOM 75 CE2 PHE A 5 24.910 17.538 32.129 1.00 0.00 C ATOM 76 CZ PHE A 5 23.710 16.928 31.724 1.00 0.00 C ATOM 0 H PHE A 5 22.610 20.799 34.199 1.00 0.00 H new ATOM 0 HA PHE A 5 24.537 21.664 33.594 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.456 21.617 30.751 1.00 0.00 H new ATOM 0 HB3 PHE A 5 25.133 21.498 31.244 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.967 19.714 30.834 1.00 0.00 H new ATOM 0 HD2 PHE A 5 25.991 19.396 32.332 1.00 0.00 H new ATOM 0 HE1 PHE A 5 21.726 17.245 30.934 1.00 0.00 H new ATOM 0 HE2 PHE A 5 25.719 16.933 32.510 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.606 15.854 31.779 1.00 0.00 H new ATOM 86 N GLY A 6 22.893 24.149 33.421 1.00 0.00 N ATOM 87 CA GLY A 6 22.680 25.593 33.320 1.00 0.00 C ATOM 88 C GLY A 6 21.828 26.042 32.121 1.00 0.00 C ATOM 89 O GLY A 6 21.431 27.209 32.064 1.00 0.00 O ATOM 0 H GLY A 6 22.233 23.698 34.054 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.202 25.940 34.236 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.651 26.085 33.261 1.00 0.00 H new ATOM 93 N CYS A 7 21.491 25.126 31.210 1.00 0.00 N ATOM 94 CA CYS A 7 20.650 25.394 30.050 1.00 0.00 C ATOM 95 C CYS A 7 19.158 25.504 30.396 1.00 0.00 C ATOM 96 O CYS A 7 18.624 24.750 31.217 1.00 0.00 O ATOM 97 CB CYS A 7 20.819 24.278 29.010 1.00 0.00 C ATOM 98 SG CYS A 7 22.481 24.021 28.343 1.00 0.00 S ATOM 0 H CYS A 7 21.804 24.157 31.263 1.00 0.00 H new ATOM 0 HA CYS A 7 20.976 26.357 29.656 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.486 23.343 29.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.148 24.487 28.177 1.00 0.00 H new ATOM 103 N PHE A 8 18.472 26.407 29.698 1.00 0.00 N ATOM 104 CA PHE A 8 17.009 26.501 29.653 1.00 0.00 C ATOM 105 C PHE A 8 16.568 27.213 28.362 1.00 0.00 C ATOM 106 O PHE A 8 17.213 28.175 27.947 1.00 0.00 O ATOM 107 CB PHE A 8 16.491 27.218 30.907 1.00 0.00 C ATOM 108 CG PHE A 8 14.985 27.336 30.981 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.343 28.475 30.458 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.228 26.319 31.591 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.941 28.574 30.511 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.827 26.419 31.645 1.00 0.00 C ATOM 113 CZ PHE A 8 12.185 27.540 31.094 1.00 0.00 C ATOM 0 H PHE A 8 18.932 27.118 29.129 1.00 0.00 H new ATOM 0 HA PHE A 8 16.577 25.500 29.643 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.845 26.684 31.789 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.924 28.218 30.944 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.926 29.270 30.017 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.724 25.460 32.018 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.445 29.443 30.105 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.246 25.636 32.109 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.107 27.609 31.118 1.00 0.00 H new ATOM 123 N ALA A 9 15.490 26.755 27.710 1.00 0.00 N ATOM 124 CA ALA A 9 14.965 27.323 26.460 1.00 0.00 C ATOM 125 C ALA A 9 16.042 27.538 25.369 1.00 0.00 C ATOM 126 O ALA A 9 16.081 28.581 24.712 1.00 0.00 O ATOM 127 CB ALA A 9 14.124 28.567 26.784 1.00 0.00 C ATOM 0 H ALA A 9 14.946 25.960 28.045 1.00 0.00 H new ATOM 0 HA ALA A 9 14.306 26.590 25.995 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.732 28.992 25.860 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.295 28.287 27.434 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.747 29.306 27.288 1.00 0.00 H new ATOM 133 N ASN A 10 16.916 26.538 25.186 1.00 0.00 N ATOM 134 CA ASN A 10 18.091 26.554 24.298 1.00 0.00 C ATOM 135 C ASN A 10 19.176 27.620 24.611 1.00 0.00 C ATOM 136 O ASN A 10 20.044 27.858 23.763 1.00 0.00 O ATOM 137 CB ASN A 10 17.641 26.580 22.821 1.00 0.00 C ATOM 138 CG ASN A 10 16.699 25.506 22.392 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.344 24.565 23.083 1.00 0.00 O ATOM 140 ND2 ASN A 10 16.270 25.619 21.176 1.00 0.00 N ATOM 0 H ASN A 10 16.819 25.650 25.678 1.00 0.00 H new ATOM 0 HA ASN A 10 18.617 25.621 24.503 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.171 27.544 22.625 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.530 26.525 22.193 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.633 24.920 20.793 1.00 0.00 H new ATOM 0 HD22 ASN A 10 16.569 26.407 20.601 1.00 0.00 H new ATOM 147 N VAL A 11 19.183 28.239 25.802 1.00 0.00 N ATOM 148 CA VAL A 11 20.106 29.330 26.197 1.00 0.00 C ATOM 149 C VAL A 11 20.839 29.012 27.512 1.00 0.00 C ATOM 150 O VAL A 11 20.308 28.338 28.393 1.00 0.00 O ATOM 151 CB VAL A 11 19.341 30.674 26.289 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.241 31.853 26.688 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.713 31.061 24.943 1.00 0.00 C ATOM 0 H VAL A 11 18.529 27.991 26.544 1.00 0.00 H new ATOM 0 HA VAL A 11 20.870 29.419 25.424 1.00 0.00 H new ATOM 0 HB VAL A 11 18.583 30.502 27.053 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.646 32.765 26.735 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.684 31.658 27.664 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.032 31.974 25.948 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.185 32.009 25.047 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.496 31.162 24.192 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.011 30.287 24.633 1.00 0.00 H new ATOM 163 N ASP A 12 22.062 29.529 27.664 1.00 0.00 N ATOM 164 CA ASP A 12 22.941 29.401 28.840 1.00 0.00 C ATOM 165 C ASP A 12 22.587 30.347 30.017 1.00 0.00 C ATOM 166 O ASP A 12 23.453 30.987 30.623 1.00 0.00 O ATOM 167 CB ASP A 12 24.402 29.545 28.374 1.00 0.00 C ATOM 168 CG ASP A 12 24.810 30.971 27.972 1.00 0.00 C ATOM 169 OD1 ASP A 12 25.967 31.355 28.274 1.00 0.00 O ATOM 170 OD2 ASP A 12 24.023 31.689 27.311 1.00 0.00 O1- ATOM 0 H ASP A 12 22.496 30.083 26.926 1.00 0.00 H new ATOM 0 HA ASP A 12 22.786 28.411 29.268 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.060 29.206 29.174 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.565 28.882 27.524 1.00 0.00 H new ATOM 175 N VAL A 13 21.296 30.494 30.322 1.00 0.00 N ATOM 176 CA VAL A 13 20.786 31.490 31.287 1.00 0.00 C ATOM 177 C VAL A 13 21.270 31.256 32.723 1.00 0.00 C ATOM 178 O VAL A 13 21.671 32.209 33.394 1.00 0.00 O ATOM 179 CB VAL A 13 19.247 31.599 31.258 1.00 0.00 C ATOM 180 CG1 VAL A 13 18.802 32.597 30.192 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.529 30.276 30.991 1.00 0.00 C ATOM 0 H VAL A 13 20.561 29.922 29.905 1.00 0.00 H new ATOM 0 HA VAL A 13 21.208 32.438 30.955 1.00 0.00 H new ATOM 0 HB VAL A 13 18.970 31.930 32.259 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.714 32.661 30.185 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.222 33.578 30.414 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.152 32.265 29.214 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.452 30.441 30.987 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.839 29.882 30.023 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.783 29.560 31.772 1.00 0.00 H new ATOM 191 N LYS A 14 21.282 30.005 33.198 1.00 0.00 N ATOM 192 CA LYS A 14 21.823 29.632 34.522 1.00 0.00 C ATOM 193 C LYS A 14 23.265 29.122 34.492 1.00 0.00 C ATOM 194 O LYS A 14 23.915 29.128 35.537 1.00 0.00 O ATOM 195 CB LYS A 14 20.884 28.622 35.209 1.00 0.00 C ATOM 196 CG LYS A 14 19.534 29.213 35.643 1.00 0.00 C ATOM 197 CD LYS A 14 19.702 30.429 36.572 1.00 0.00 C ATOM 198 CE LYS A 14 18.505 30.627 37.503 1.00 0.00 C ATOM 199 NZ LYS A 14 17.249 30.916 36.777 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.914 29.211 32.673 1.00 0.00 H new ATOM 0 HA LYS A 14 21.864 30.551 35.107 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.702 27.791 34.528 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.387 28.212 36.085 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.968 29.509 34.760 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.951 28.446 36.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 20.605 30.303 37.169 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.841 31.326 35.969 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.370 29.730 38.108 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.718 31.446 38.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.474 31.040 37.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.363 31.787 36.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.026 30.124 36.141 1.00 0.00 H new ATOM 213 N GLY A 15 23.763 28.690 33.334 1.00 0.00 N ATOM 214 CA GLY A 15 25.144 28.229 33.147 1.00 0.00 C ATOM 215 C GLY A 15 25.380 27.619 31.766 1.00 0.00 C ATOM 216 O GLY A 15 24.433 27.364 31.023 1.00 0.00 O ATOM 0 H GLY A 15 23.208 28.649 32.479 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.825 29.068 33.290 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.383 27.490 33.912 1.00 0.00 H new ATOM 220 N ASP A 16 26.645 27.390 31.416 1.00 0.00 N ATOM 221 CA ASP A 16 27.044 26.929 30.084 1.00 0.00 C ATOM 222 C ASP A 16 27.280 25.408 30.027 1.00 0.00 C ATOM 223 O ASP A 16 28.062 24.851 30.803 1.00 0.00 O ATOM 224 CB ASP A 16 28.277 27.725 29.625 1.00 0.00 C ATOM 225 CG ASP A 16 28.460 27.733 28.109 1.00 0.00 C ATOM 226 OD1 ASP A 16 28.058 26.759 27.435 1.00 0.00 O ATOM 227 OD2 ASP A 16 29.037 28.718 27.589 1.00 0.00 O1- ATOM 0 H ASP A 16 27.430 27.520 32.054 1.00 0.00 H new ATOM 0 HA ASP A 16 26.222 27.116 29.393 1.00 0.00 H new ATOM 0 HB2 ASP A 16 28.190 28.752 29.979 1.00 0.00 H new ATOM 0 HB3 ASP A 16 29.168 27.302 30.089 1.00 0.00 H new ATOM 232 N CYS A 17 26.663 24.747 29.044 1.00 0.00 N ATOM 233 CA CYS A 17 26.867 23.340 28.670 1.00 0.00 C ATOM 234 C CYS A 17 28.292 23.041 28.146 1.00 0.00 C ATOM 235 O CYS A 17 28.729 21.887 28.149 1.00 0.00 O ATOM 236 CB CYS A 17 25.735 23.005 27.685 1.00 0.00 C ATOM 237 SG CYS A 17 25.942 21.711 26.442 1.00 0.00 S ATOM 0 H CYS A 17 25.968 25.203 28.453 1.00 0.00 H new ATOM 0 HA CYS A 17 26.812 22.685 29.540 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.861 22.740 28.280 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.492 23.924 27.152 1.00 0.00 H new ATOM 242 N LYS A 18 29.062 24.081 27.785 1.00 0.00 N ATOM 243 CA LYS A 18 30.506 24.018 27.497 1.00 0.00 C ATOM 244 C LYS A 18 31.256 23.134 28.499 1.00 0.00 C ATOM 245 O LYS A 18 32.003 22.249 28.094 1.00 0.00 O ATOM 246 CB LYS A 18 31.065 25.459 27.566 1.00 0.00 C ATOM 247 CG LYS A 18 32.601 25.605 27.642 1.00 0.00 C ATOM 248 CD LYS A 18 33.340 25.360 26.323 1.00 0.00 C ATOM 249 CE LYS A 18 33.191 26.612 25.455 1.00 0.00 C ATOM 250 NZ LYS A 18 33.946 26.510 24.193 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.683 25.022 27.682 1.00 0.00 H new ATOM 0 HA LYS A 18 30.649 23.579 26.509 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.715 26.002 26.688 1.00 0.00 H new ATOM 0 HB3 LYS A 18 30.633 25.950 28.438 1.00 0.00 H new ATOM 0 HG2 LYS A 18 32.839 26.609 27.993 1.00 0.00 H new ATOM 0 HG3 LYS A 18 32.981 24.908 28.389 1.00 0.00 H new ATOM 0 HD2 LYS A 18 34.393 25.150 26.510 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.927 24.491 25.811 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.136 26.774 25.233 1.00 0.00 H new ATOM 0 HE3 LYS A 18 33.537 27.482 26.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 34.306 27.449 23.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 34.745 25.856 24.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 33.321 26.153 23.442 1.00 0.00 H new ATOM 264 N ARG A 19 31.068 23.373 29.803 1.00 0.00 N ATOM 265 CA ARG A 19 31.892 22.785 30.879 1.00 0.00 C ATOM 266 C ARG A 19 31.706 21.273 31.053 1.00 0.00 C ATOM 267 O ARG A 19 32.645 20.589 31.462 1.00 0.00 O ATOM 268 CB ARG A 19 31.665 23.573 32.186 1.00 0.00 C ATOM 269 CG ARG A 19 32.142 25.032 32.033 1.00 0.00 C ATOM 270 CD ARG A 19 32.271 25.810 33.349 1.00 0.00 C ATOM 271 NE ARG A 19 30.965 26.110 33.953 1.00 0.00 N ATOM 272 CZ ARG A 19 30.715 26.958 34.932 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.616 27.724 35.472 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 29.506 27.025 35.389 1.00 0.00 N ATOM 0 H ARG A 19 30.331 23.987 30.150 1.00 0.00 H new ATOM 0 HA ARG A 19 32.937 22.883 30.585 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.607 23.557 32.447 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.203 23.093 33.004 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.110 25.032 31.531 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.446 25.560 31.382 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.869 25.231 34.053 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.806 26.742 33.166 1.00 0.00 H new ATOM 0 HE ARG A 19 30.163 25.607 33.573 1.00 0.00 H new ATOM 0 HH11 ARG A 19 32.580 27.689 35.141 1.00 0.00 H new ATOM 0 HH12 ARG A 19 31.359 28.360 36.227 1.00 0.00 H new ATOM 0 HH21 ARG A 19 28.777 26.432 34.992 1.00 0.00 H new ATOM 0 HH22 ARG A 19 29.282 27.671 36.146 1.00 0.00 H new ATOM 288 N HIS A 20 30.552 20.735 30.665 1.00 0.00 N ATOM 289 CA HIS A 20 30.255 19.299 30.659 1.00 0.00 C ATOM 290 C HIS A 20 30.804 18.582 29.413 1.00 0.00 C ATOM 291 O HIS A 20 31.301 17.459 29.510 1.00 0.00 O ATOM 292 CB HIS A 20 28.737 19.158 30.796 1.00 0.00 C ATOM 293 CG HIS A 20 28.229 17.753 30.668 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.328 16.754 31.636 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.523 17.280 29.608 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.634 15.709 31.155 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.144 15.999 29.939 1.00 0.00 N ATOM 0 H HIS A 20 29.771 21.302 30.335 1.00 0.00 H new ATOM 0 HA HIS A 20 30.758 18.809 31.492 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.434 19.554 31.765 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.257 19.775 30.036 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.303 17.804 28.690 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.491 14.771 31.672 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.585 15.375 29.358 1.00 0.00 H new ATOM 305 N CYS A 21 30.781 19.227 28.243 1.00 0.00 N ATOM 306 CA CYS A 21 31.378 18.672 27.021 1.00 0.00 C ATOM 307 C CYS A 21 32.914 18.841 26.966 1.00 0.00 C ATOM 308 O CYS A 21 33.608 17.931 26.503 1.00 0.00 O ATOM 309 CB CYS A 21 30.661 19.268 25.809 1.00 0.00 C ATOM 310 SG CYS A 21 28.951 18.678 25.631 1.00 0.00 S ATOM 0 H CYS A 21 30.351 20.143 28.115 1.00 0.00 H new ATOM 0 HA CYS A 21 31.233 17.592 27.016 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.657 20.355 25.895 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.220 19.022 24.906 1.00 0.00 H new ATOM 315 N LYS A 22 33.481 19.927 27.520 1.00 0.00 N ATOM 316 CA LYS A 22 34.935 20.175 27.584 1.00 0.00 C ATOM 317 C LYS A 22 35.669 19.131 28.431 1.00 0.00 C ATOM 318 O LYS A 22 36.805 18.786 28.106 1.00 0.00 O ATOM 319 CB LYS A 22 35.173 21.611 28.097 1.00 0.00 C ATOM 320 CG LYS A 22 36.615 22.142 27.978 1.00 0.00 C ATOM 321 CD LYS A 22 37.137 22.146 26.531 1.00 0.00 C ATOM 322 CE LYS A 22 38.109 23.300 26.241 1.00 0.00 C ATOM 323 NZ LYS A 22 39.425 23.168 26.916 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.931 20.673 27.945 1.00 0.00 H new ATOM 0 HA LYS A 22 35.353 20.079 26.582 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.513 22.285 27.550 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.876 21.655 29.145 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.657 23.156 28.376 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.274 21.530 28.594 1.00 0.00 H new ATOM 0 HD2 LYS A 22 37.637 21.199 26.330 1.00 0.00 H new ATOM 0 HD3 LYS A 22 36.291 22.211 25.847 1.00 0.00 H new ATOM 0 HE2 LYS A 22 38.269 23.364 25.165 1.00 0.00 H new ATOM 0 HE3 LYS A 22 37.646 24.237 26.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 40.024 23.983 26.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 39.285 23.137 27.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.889 22.291 26.603 1.00 0.00 H new ATOM 337 N ALA A 23 34.996 18.543 29.425 1.00 0.00 N ATOM 338 CA ALA A 23 35.482 17.402 30.206 1.00 0.00 C ATOM 339 C ALA A 23 35.753 16.141 29.348 1.00 0.00 C ATOM 340 O ALA A 23 36.596 15.309 29.689 1.00 0.00 O ATOM 341 CB ALA A 23 34.433 17.121 31.292 1.00 0.00 C ATOM 0 H ALA A 23 34.071 18.857 29.717 1.00 0.00 H new ATOM 0 HA ALA A 23 36.448 17.653 30.643 1.00 0.00 H new ATOM 0 HB1 ALA A 23 34.756 16.275 31.899 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.320 18.001 31.925 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.477 16.887 30.823 1.00 0.00 H new ATOM 347 N GLU A 24 35.069 16.013 28.210 1.00 0.00 N ATOM 348 CA GLU A 24 35.263 14.960 27.203 1.00 0.00 C ATOM 349 C GLU A 24 36.029 15.477 25.961 1.00 0.00 C ATOM 350 O GLU A 24 36.166 14.774 24.957 1.00 0.00 O ATOM 351 CB GLU A 24 33.886 14.362 26.871 1.00 0.00 C ATOM 352 CG GLU A 24 33.204 13.710 28.092 1.00 0.00 C ATOM 353 CD GLU A 24 33.920 12.439 28.585 1.00 0.00 C ATOM 354 OE1 GLU A 24 34.069 12.215 29.812 1.00 0.00 O ATOM 355 OE2 GLU A 24 34.349 11.611 27.745 1.00 0.00 O1- ATOM 0 H GLU A 24 34.331 16.668 27.950 1.00 0.00 H new ATOM 0 HA GLU A 24 35.900 14.170 27.601 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.240 15.147 26.477 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.999 13.617 26.084 1.00 0.00 H new ATOM 0 HG2 GLU A 24 33.163 14.434 28.906 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.174 13.462 27.834 1.00 0.00 H new ATOM 362 N ASP A 25 36.579 16.692 26.054 1.00 0.00 N ATOM 363 CA ASP A 25 37.315 17.440 25.024 1.00 0.00 C ATOM 364 C ASP A 25 36.487 17.846 23.784 1.00 0.00 C ATOM 365 O ASP A 25 37.026 17.979 22.683 1.00 0.00 O ATOM 366 CB ASP A 25 38.663 16.757 24.720 1.00 0.00 C ATOM 367 CG ASP A 25 39.797 17.766 24.548 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.460 17.766 23.485 1.00 0.00 O ATOM 369 OD2 ASP A 25 40.066 18.509 25.521 1.00 0.00 O1- ATOM 0 H ASP A 25 36.517 17.223 26.923 1.00 0.00 H new ATOM 0 HA ASP A 25 37.545 18.417 25.448 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.910 16.070 25.529 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.569 16.160 23.813 1.00 0.00 H new ATOM 374 N LYS A 26 35.178 18.072 23.972 1.00 0.00 N ATOM 375 CA LYS A 26 34.207 18.523 22.956 1.00 0.00 C ATOM 376 C LYS A 26 33.617 19.905 23.267 1.00 0.00 C ATOM 377 O LYS A 26 33.675 20.378 24.399 1.00 0.00 O ATOM 378 CB LYS A 26 33.065 17.498 22.845 1.00 0.00 C ATOM 379 CG LYS A 26 33.514 16.112 22.345 1.00 0.00 C ATOM 380 CD LYS A 26 32.630 15.661 21.176 1.00 0.00 C ATOM 381 CE LYS A 26 33.071 14.321 20.575 1.00 0.00 C ATOM 382 NZ LYS A 26 32.679 13.165 21.415 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.742 17.939 24.885 1.00 0.00 H new ATOM 0 HA LYS A 26 34.747 18.605 22.013 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.595 17.386 23.822 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.305 17.888 22.168 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.556 16.151 22.029 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.454 15.387 23.157 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.599 15.578 21.518 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.647 16.425 20.399 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.633 14.210 19.583 1.00 0.00 H new ATOM 0 HE3 LYS A 26 34.154 14.323 20.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 33.000 12.284 20.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 33.117 13.254 22.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.644 13.145 21.516 1.00 0.00 H new ATOM 396 N GLU A 27 33.007 20.537 22.265 1.00 0.00 N ATOM 397 CA GLU A 27 32.161 21.715 22.461 1.00 0.00 C ATOM 398 C GLU A 27 30.785 21.233 22.968 1.00 0.00 C ATOM 399 O GLU A 27 30.369 20.112 22.673 1.00 0.00 O ATOM 400 CB GLU A 27 32.016 22.503 21.146 1.00 0.00 C ATOM 401 CG GLU A 27 33.276 23.283 20.713 1.00 0.00 C ATOM 402 CD GLU A 27 33.576 24.550 21.538 1.00 0.00 C ATOM 403 OE1 GLU A 27 32.641 25.214 22.050 1.00 0.00 O ATOM 404 OE2 GLU A 27 34.768 24.920 21.691 1.00 0.00 O1- ATOM 0 H GLU A 27 33.086 20.246 21.291 1.00 0.00 H new ATOM 0 HA GLU A 27 32.613 22.386 23.192 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.746 21.808 20.351 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.189 23.206 21.250 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.136 22.616 20.774 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.167 23.567 19.666 1.00 0.00 H new ATOM 411 N GLY A 28 30.073 22.062 23.724 1.00 0.00 N ATOM 412 CA GLY A 28 28.685 21.849 24.165 1.00 0.00 C ATOM 413 C GLY A 28 27.677 22.760 23.452 1.00 0.00 C ATOM 414 O GLY A 28 28.058 23.792 22.896 1.00 0.00 O ATOM 0 H GLY A 28 30.458 22.943 24.065 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.411 20.809 23.991 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.622 22.019 25.240 1.00 0.00 H new ATOM 418 N ILE A 29 26.390 22.396 23.455 1.00 0.00 N ATOM 419 CA ILE A 29 25.283 23.227 22.977 1.00 0.00 C ATOM 420 C ILE A 29 23.986 22.909 23.739 1.00 0.00 C ATOM 421 O ILE A 29 23.658 21.742 23.972 1.00 0.00 O ATOM 422 CB ILE A 29 25.167 23.142 21.436 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.135 24.143 20.878 1.00 0.00 C ATOM 424 CG2 ILE A 29 24.981 21.726 20.866 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.714 23.603 20.689 1.00 0.00 C ATOM 0 H ILE A 29 26.082 21.487 23.801 1.00 0.00 H new ATOM 0 HA ILE A 29 25.488 24.275 23.196 1.00 0.00 H new ATOM 0 HB ILE A 29 26.151 23.440 21.074 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.091 25.001 21.549 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.495 24.508 19.916 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.911 21.777 19.779 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.833 21.106 21.146 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.067 21.289 21.268 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.075 24.392 20.292 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.733 22.766 19.991 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.322 23.267 21.649 1.00 0.00 H new ATOM 437 N CYS A 30 23.243 23.943 24.145 1.00 0.00 N ATOM 438 CA CYS A 30 21.994 23.788 24.896 1.00 0.00 C ATOM 439 C CYS A 30 20.819 23.362 23.994 1.00 0.00 C ATOM 440 O CYS A 30 20.386 24.103 23.109 1.00 0.00 O ATOM 441 CB CYS A 30 21.654 25.085 25.644 1.00 0.00 C ATOM 442 SG CYS A 30 22.745 25.544 27.017 1.00 0.00 S ATOM 0 H CYS A 30 23.492 24.915 23.961 1.00 0.00 H new ATOM 0 HA CYS A 30 22.150 22.988 25.620 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.652 25.903 24.923 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.639 24.998 26.031 1.00 0.00 H new ATOM 447 N HIS A 31 20.240 22.194 24.270 1.00 0.00 N ATOM 448 CA HIS A 31 18.987 21.702 23.686 1.00 0.00 C ATOM 449 C HIS A 31 17.940 21.557 24.794 1.00 0.00 C ATOM 450 O HIS A 31 18.068 20.716 25.688 1.00 0.00 O ATOM 451 CB HIS A 31 19.222 20.378 22.947 1.00 0.00 C ATOM 452 CG HIS A 31 19.651 20.558 21.517 1.00 0.00 C ATOM 453 ND1 HIS A 31 18.781 20.599 20.428 1.00 0.00 N ATOM 454 CD2 HIS A 31 20.930 20.652 21.060 1.00 0.00 C ATOM 455 CE1 HIS A 31 19.553 20.705 19.334 1.00 0.00 C ATOM 456 NE2 HIS A 31 20.847 20.737 19.687 1.00 0.00 N ATOM 0 H HIS A 31 20.646 21.535 24.934 1.00 0.00 H new ATOM 0 HA HIS A 31 18.616 22.416 22.951 1.00 0.00 H new ATOM 0 HB2 HIS A 31 19.983 19.805 23.477 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.305 19.789 22.972 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.831 20.659 21.655 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.186 20.757 18.320 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.637 20.812 19.046 1.00 0.00 H new ATOM 464 N GLY A 32 16.922 22.407 24.743 1.00 0.00 N ATOM 465 CA GLY A 32 15.873 22.551 25.750 1.00 0.00 C ATOM 466 C GLY A 32 16.448 23.024 27.084 1.00 0.00 C ATOM 467 O GLY A 32 17.054 24.097 27.164 1.00 0.00 O ATOM 0 H GLY A 32 16.798 23.048 23.959 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.125 23.263 25.401 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.365 21.597 25.888 1.00 0.00 H new ATOM 471 N THR A 33 16.314 22.184 28.108 1.00 0.00 N ATOM 472 CA THR A 33 16.908 22.359 29.446 1.00 0.00 C ATOM 473 C THR A 33 18.059 21.376 29.708 1.00 0.00 C ATOM 474 O THR A 33 18.345 21.028 30.854 1.00 0.00 O ATOM 475 CB THR A 33 15.854 22.332 30.571 1.00 0.00 C ATOM 476 OG1 THR A 33 15.403 21.027 30.852 1.00 0.00 O ATOM 477 CG2 THR A 33 14.604 23.150 30.249 1.00 0.00 C ATOM 0 H THR A 33 15.768 21.326 28.033 1.00 0.00 H new ATOM 0 HA THR A 33 17.342 23.359 29.455 1.00 0.00 H new ATOM 0 HB THR A 33 16.378 22.762 31.425 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.738 21.058 31.571 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.904 23.088 31.082 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.883 24.191 30.086 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.133 22.755 29.349 1.00 0.00 H new ATOM 485 N LYS A 34 18.707 20.865 28.650 1.00 0.00 N ATOM 486 CA LYS A 34 19.811 19.887 28.726 1.00 0.00 C ATOM 487 C LYS A 34 20.951 20.191 27.735 1.00 0.00 C ATOM 488 O LYS A 34 20.833 21.040 26.853 1.00 0.00 O ATOM 489 CB LYS A 34 19.257 18.454 28.543 1.00 0.00 C ATOM 490 CG LYS A 34 18.193 18.018 29.571 1.00 0.00 C ATOM 491 CD LYS A 34 18.729 17.865 31.005 1.00 0.00 C ATOM 492 CE LYS A 34 17.594 17.665 32.016 1.00 0.00 C ATOM 493 NZ LYS A 34 16.819 18.903 32.273 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.474 21.125 27.692 1.00 0.00 H new ATOM 0 HA LYS A 34 20.257 19.968 29.717 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.827 18.374 27.545 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.090 17.752 28.588 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.385 18.749 29.573 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.763 17.068 29.252 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.410 17.015 31.050 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.305 18.750 31.275 1.00 0.00 H new ATOM 0 HE2 LYS A 34 16.920 16.891 31.648 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.012 17.303 32.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.768 19.074 33.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.288 19.708 31.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.857 18.796 31.891 1.00 0.00 H new ATOM 507 N CYS A 35 22.075 19.492 27.892 1.00 0.00 N ATOM 508 CA CYS A 35 23.290 19.647 27.087 1.00 0.00 C ATOM 509 C CYS A 35 23.397 18.568 25.993 1.00 0.00 C ATOM 510 O CYS A 35 22.958 17.427 26.187 1.00 0.00 O ATOM 511 CB CYS A 35 24.480 19.605 28.056 1.00 0.00 C ATOM 512 SG CYS A 35 26.133 19.965 27.430 1.00 0.00 S ATOM 0 H CYS A 35 22.169 18.774 28.611 1.00 0.00 H new ATOM 0 HA CYS A 35 23.272 20.596 26.552 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.273 20.309 28.862 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.506 18.610 28.501 1.00 0.00 H new ATOM 517 N LYS A 36 24.002 18.914 24.853 1.00 0.00 N ATOM 518 CA LYS A 36 24.311 18.038 23.720 1.00 0.00 C ATOM 519 C LYS A 36 25.697 18.453 23.234 1.00 0.00 C ATOM 520 O LYS A 36 25.949 19.646 23.114 1.00 0.00 O ATOM 521 CB LYS A 36 23.216 18.257 22.656 1.00 0.00 C ATOM 522 CG LYS A 36 22.995 17.126 21.647 1.00 0.00 C ATOM 523 CD LYS A 36 24.042 16.998 20.530 1.00 0.00 C ATOM 524 CE LYS A 36 24.155 18.235 19.627 1.00 0.00 C ATOM 525 NZ LYS A 36 25.115 18.008 18.519 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.308 19.873 24.687 1.00 0.00 H new ATOM 0 HA LYS A 36 24.324 16.976 23.967 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.273 18.441 23.172 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.458 19.164 22.102 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.959 16.183 22.192 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.017 17.265 21.186 1.00 0.00 H new ATOM 0 HD2 LYS A 36 25.015 16.801 20.980 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.795 16.134 19.914 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.175 18.480 19.217 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.476 19.092 20.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.208 18.878 17.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 26.043 17.748 18.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.768 17.238 17.912 1.00 0.00 H new ATOM 539 N CYS A 37 26.607 17.522 22.976 1.00 0.00 N ATOM 540 CA CYS A 37 27.958 17.884 22.530 1.00 0.00 C ATOM 541 C CYS A 37 28.045 18.109 21.009 1.00 0.00 C ATOM 542 O CYS A 37 27.400 17.420 20.214 1.00 0.00 O ATOM 543 CB CYS A 37 29.016 16.920 23.080 1.00 0.00 C ATOM 544 SG CYS A 37 29.063 16.768 24.895 1.00 0.00 S ATOM 0 H CYS A 37 26.443 16.519 23.065 1.00 0.00 H new ATOM 0 HA CYS A 37 28.190 18.857 22.964 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.840 15.932 22.654 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.997 17.247 22.734 1.00 0.00 H new ATOM 549 N GLY A 38 28.848 19.092 20.607 1.00 0.00 N ATOM 550 CA GLY A 38 29.234 19.383 19.229 1.00 0.00 C ATOM 551 C GLY A 38 30.503 18.622 18.836 1.00 0.00 C ATOM 552 O GLY A 38 30.681 17.452 19.189 1.00 0.00 O ATOM 0 H GLY A 38 29.269 19.742 21.271 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.421 19.111 18.556 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.399 20.454 19.113 1.00 0.00 H new ATOM 556 N VAL A 39 31.407 19.295 18.121 1.00 0.00 N ATOM 557 CA VAL A 39 32.694 18.746 17.687 1.00 0.00 C ATOM 558 C VAL A 39 33.762 18.704 18.792 1.00 0.00 C ATOM 559 O VAL A 39 33.711 19.500 19.730 1.00 0.00 O ATOM 560 CB VAL A 39 33.256 19.507 16.466 1.00 0.00 C ATOM 561 CG1 VAL A 39 32.352 19.340 15.244 1.00 0.00 C ATOM 562 CG2 VAL A 39 33.459 21.003 16.740 1.00 0.00 C ATOM 0 H VAL A 39 31.262 20.259 17.821 1.00 0.00 H new ATOM 0 HA VAL A 39 32.473 17.715 17.411 1.00 0.00 H new ATOM 0 HB VAL A 39 34.232 19.065 16.264 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.775 19.887 14.401 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.276 18.283 14.989 1.00 0.00 H new ATOM 0 HG13 VAL A 39 31.360 19.731 15.469 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.856 21.486 15.847 1.00 0.00 H new ATOM 0 HG22 VAL A 39 32.504 21.457 17.005 1.00 0.00 H new ATOM 0 HG23 VAL A 39 34.162 21.130 17.563 1.00 0.00 H new ATOM 572 N PRO A 40 34.744 17.791 18.687 1.00 0.00 N ATOM 573 CA PRO A 40 35.971 17.808 19.481 1.00 0.00 C ATOM 574 C PRO A 40 36.693 19.161 19.341 1.00 0.00 C ATOM 575 O PRO A 40 36.825 19.674 18.226 1.00 0.00 O ATOM 576 CB PRO A 40 36.833 16.661 18.935 1.00 0.00 C ATOM 577 CG PRO A 40 35.852 15.736 18.218 1.00 0.00 C ATOM 578 CD PRO A 40 34.722 16.662 17.777 1.00 0.00 C ATOM 0 HA PRO A 40 35.766 17.679 20.544 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.597 17.032 18.252 1.00 0.00 H new ATOM 0 HB3 PRO A 40 37.351 16.139 19.740 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.319 15.243 17.365 1.00 0.00 H new ATOM 0 HG3 PRO A 40 35.488 14.950 18.880 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.867 16.989 16.747 1.00 0.00 H new ATOM 0 HD3 PRO A 40 33.761 16.149 17.816 1.00 0.00 H new