USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 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 Single : A 6 ASN : amide:sc= -0.0456 K(o=-0.046,f=-1.9!) USER MOD Single : A 15 CYS SG : rot 131:sc= -3.65! USER MOD Single : A 18 THR OG1 : rot 30:sc= -1.16! USER MOD Single : A 24 MET CE :methyl -117:sc= -0.0696 (180deg=-0.499) USER MOD Single : A 26 THR OG1 : rot -6:sc= -0.0144 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -25:sc= 1.11 USER MOD Single : A 33 THR OG1 : rot 55:sc= 0.44 USER MOD Single : A 35 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.12) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.519 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 15.537 -1.148 13.469 1.00 41.67 N ATOM 51 CA GLU A 5 14.279 -0.465 13.203 1.00 41.21 C ATOM 52 C GLU A 5 14.120 0.746 14.107 1.00 41.92 C ATOM 53 O GLU A 5 13.072 0.947 14.721 1.00 74.72 O ATOM 54 CB GLU A 5 13.130 -1.434 13.424 1.00 49.24 C ATOM 55 CG GLU A 5 13.228 -2.026 14.824 1.00 55.48 C ATOM 56 CD GLU A 5 12.202 -3.141 14.994 1.00 92.06 C ATOM 57 OE1 GLU A 5 11.472 -3.397 14.051 1.00206.49 O ATOM 58 OE2 GLU A 5 12.161 -3.722 16.067 1.00197.24 O1- ATOM 0 HA GLU A 5 14.276 -0.118 12.170 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.177 -0.919 13.301 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.162 -2.229 12.678 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.232 -2.416 14.993 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.058 -1.248 15.569 1.00 55.48 H new ATOM 65 N ASN A 6 15.179 1.538 14.180 1.00 50.73 N ATOM 66 CA ASN A 6 15.197 2.747 15.007 1.00 71.04 C ATOM 67 C ASN A 6 14.967 2.422 16.482 1.00 65.17 C ATOM 68 O ASN A 6 15.056 3.296 17.343 1.00 94.86 O ATOM 69 CB ASN A 6 14.128 3.732 14.529 1.00 94.83 C ATOM 70 CG ASN A 6 14.551 4.369 13.210 1.00160.94 C ATOM 71 OD1 ASN A 6 15.735 4.366 12.870 1.00219.73 O ATOM 72 ND2 ASN A 6 13.650 4.914 12.442 1.00244.88 N ATOM 0 H ASN A 6 16.048 1.367 13.673 1.00 50.73 H new ATOM 0 HA ASN A 6 16.184 3.199 14.906 1.00 71.04 H new ATOM 0 HB2 ASN A 6 13.177 3.215 14.403 1.00 94.83 H new ATOM 0 HB3 ASN A 6 13.973 4.505 15.281 1.00 94.83 H new ATOM 0 HD21 ASN A 6 13.924 5.340 11.557 1.00244.88 H new ATOM 0 HD22 ASN A 6 12.670 4.915 12.726 1.00244.88 H new ATOM 79 N GLY A 7 14.672 1.163 16.759 1.00 51.80 N ATOM 80 CA GLY A 7 14.430 0.717 18.128 1.00 71.47 C ATOM 81 C GLY A 7 14.700 -0.774 18.257 1.00 41.04 C ATOM 82 O GLY A 7 13.808 -1.553 18.593 1.00 44.54 O ATOM 0 H GLY A 7 14.593 0.428 16.056 1.00 51.80 H new ATOM 0 HA2 GLY A 7 15.070 1.270 18.815 1.00 71.47 H new ATOM 0 HA3 GLY A 7 13.399 0.932 18.410 1.00 71.47 H new ATOM 86 N ASP A 8 15.936 -1.161 17.981 1.00 27.00 N ATOM 87 CA ASP A 8 16.327 -2.557 18.059 1.00 14.15 C ATOM 88 C ASP A 8 16.150 -3.090 19.477 1.00 9.37 C ATOM 89 O ASP A 8 15.893 -4.277 19.675 1.00 14.61 O ATOM 90 CB ASP A 8 17.785 -2.703 17.622 1.00 15.06 C ATOM 91 CG ASP A 8 18.692 -1.859 18.510 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.894 -1.906 18.307 1.00119.56 O ATOM 93 OD2 ASP A 8 18.173 -1.179 19.378 1.00133.27 O1- ATOM 0 H ASP A 8 16.684 -0.527 17.701 1.00 27.00 H new ATOM 0 HA ASP A 8 15.688 -3.138 17.395 1.00 14.15 H new ATOM 0 HB2 ASP A 8 18.084 -3.750 17.676 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.893 -2.393 16.582 1.00 15.06 H new ATOM 98 N CYS A 9 16.281 -2.206 20.461 1.00 5.93 N ATOM 99 CA CYS A 9 16.121 -2.607 21.853 1.00 7.54 C ATOM 100 C CYS A 9 14.707 -3.120 22.086 1.00 14.60 C ATOM 101 O CYS A 9 14.496 -4.140 22.744 1.00 25.78 O ATOM 102 CB CYS A 9 16.390 -1.416 22.764 1.00 6.63 C ATOM 103 SG CYS A 9 18.145 -1.032 22.693 1.00 10.91 S ATOM 0 H CYS A 9 16.495 -1.218 20.323 1.00 5.93 H new ATOM 0 HA CYS A 9 16.831 -3.403 22.078 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.800 -0.556 22.447 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.093 -1.647 23.787 1.00 6.63 H new ATOM 108 N ALA A 10 13.746 -2.399 21.522 1.00 16.26 N ATOM 109 CA ALA A 10 12.338 -2.756 21.637 1.00 32.04 C ATOM 110 C ALA A 10 11.503 -1.811 20.778 1.00 45.47 C ATOM 111 O ALA A 10 11.973 -0.739 20.392 1.00119.04 O ATOM 112 CB ALA A 10 11.883 -2.677 23.098 1.00 30.10 C ATOM 0 H ALA A 10 13.919 -1.555 20.975 1.00 16.26 H new ATOM 0 HA ALA A 10 12.202 -3.780 21.289 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.829 -2.947 23.166 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.474 -3.367 23.701 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.022 -1.661 23.468 1.00 30.10 H new ATOM 118 N ALA A 11 10.270 -2.201 20.478 1.00 30.62 N ATOM 119 CA ALA A 11 9.405 -1.358 19.661 1.00 35.24 C ATOM 120 C ALA A 11 9.173 -0.011 20.340 1.00 22.78 C ATOM 121 O ALA A 11 9.260 1.040 19.704 1.00 53.33 O ATOM 122 CB ALA A 11 8.061 -2.053 19.431 1.00 60.49 C ATOM 0 H ALA A 11 9.852 -3.080 20.782 1.00 30.62 H new ATOM 0 HA ALA A 11 9.895 -1.190 18.702 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.422 -1.416 18.820 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.225 -3.001 18.919 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.578 -2.238 20.391 1.00 60.49 H new ATOM 128 N ASP A 12 8.883 -0.050 21.637 1.00 18.98 N ATOM 129 CA ASP A 12 8.645 1.173 22.397 1.00 31.05 C ATOM 130 C ASP A 12 9.948 1.940 22.621 1.00 22.98 C ATOM 131 O ASP A 12 9.970 3.170 22.580 1.00 37.14 O ATOM 132 CB ASP A 12 8.015 0.832 23.748 1.00 48.35 C ATOM 133 CG ASP A 12 6.581 0.355 23.548 1.00104.83 C ATOM 134 OD1 ASP A 12 6.059 0.546 22.461 1.00258.73 O ATOM 135 OD2 ASP A 12 6.023 -0.194 24.484 1.00213.46 O1- ATOM 0 H ASP A 12 8.807 -0.909 22.181 1.00 18.98 H new ATOM 0 HA ASP A 12 7.965 1.803 21.823 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.599 0.058 24.246 1.00 48.35 H new ATOM 0 HB3 ASP A 12 8.029 1.708 24.397 1.00 48.35 H new ATOM 140 N GLU A 13 11.026 1.203 22.869 1.00 17.60 N ATOM 141 CA GLU A 13 12.329 1.816 23.114 1.00 12.01 C ATOM 142 C GLU A 13 12.924 2.393 21.832 1.00 10.07 C ATOM 143 O GLU A 13 12.561 1.988 20.727 1.00 12.81 O ATOM 144 CB GLU A 13 13.287 0.780 23.700 1.00 11.74 C ATOM 145 CG GLU A 13 12.762 0.311 25.059 1.00 13.49 C ATOM 146 CD GLU A 13 12.891 1.433 26.082 1.00142.36 C ATOM 147 OE1 GLU A 13 12.267 1.331 27.125 1.00339.06 O ATOM 148 OE2 GLU A 13 13.611 2.378 25.808 1.00335.28 O1- ATOM 0 H GLU A 13 11.025 0.184 22.906 1.00 17.60 H new ATOM 0 HA GLU A 13 12.187 2.633 23.822 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.381 -0.068 23.022 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.282 1.211 23.812 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.719 0.007 24.970 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.322 -0.563 25.393 1.00 13.49 H new ATOM 155 N CYS A 14 13.847 3.345 21.992 1.00 9.12 N ATOM 156 CA CYS A 14 14.507 3.988 20.852 1.00 10.69 C ATOM 157 C CYS A 14 15.927 3.452 20.690 1.00 9.56 C ATOM 158 O CYS A 14 16.525 2.958 21.644 1.00 13.62 O ATOM 159 CB CYS A 14 14.560 5.501 21.065 1.00 13.96 C ATOM 160 SG CYS A 14 15.483 6.267 19.707 1.00 42.96 S ATOM 0 H CYS A 14 14.155 3.688 22.902 1.00 9.12 H new ATOM 0 HA CYS A 14 13.935 3.766 19.951 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.550 5.909 21.109 1.00 13.96 H new ATOM 0 HB3 CYS A 14 15.037 5.729 22.018 1.00 13.96 H new ATOM 165 N CYS A 15 16.460 3.556 19.474 1.00 9.60 N ATOM 166 CA CYS A 15 17.813 3.081 19.189 1.00 9.28 C ATOM 167 C CYS A 15 18.455 3.951 18.118 1.00 9.92 C ATOM 168 O CYS A 15 17.870 4.176 17.059 1.00 13.31 O ATOM 169 CB CYS A 15 17.765 1.631 18.706 1.00 12.90 C ATOM 170 SG CYS A 15 19.446 1.048 18.370 1.00 39.11 S ATOM 0 H CYS A 15 15.978 3.963 18.673 1.00 9.60 H new ATOM 0 HA CYS A 15 18.405 3.138 20.102 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.295 1.001 19.461 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.156 1.557 17.805 1.00 12.90 H new ATOM 0 HG CYS A 15 19.628 -0.105 18.942 1.00 39.11 H new ATOM 175 N VAL A 16 19.663 4.440 18.391 1.00 9.56 N ATOM 176 CA VAL A 16 20.364 5.283 17.432 1.00 11.99 C ATOM 177 C VAL A 16 21.868 5.171 17.633 1.00 7.73 C ATOM 178 O VAL A 16 22.358 5.214 18.761 1.00 8.83 O ATOM 179 CB VAL A 16 19.913 6.736 17.597 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.302 7.244 18.986 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.580 7.599 16.528 1.00115.21 C ATOM 0 H VAL A 16 20.170 4.268 19.259 1.00 9.56 H new ATOM 0 HA VAL A 16 20.125 4.949 16.422 1.00 11.99 H new ATOM 0 HB VAL A 16 18.830 6.793 17.487 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.979 8.279 19.099 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.821 6.629 19.746 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.384 7.187 19.104 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.260 8.634 16.644 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.663 7.540 16.636 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.294 7.240 15.540 1.00115.21 H new ATOM 191 N ASP A 17 22.598 5.012 16.531 1.00 14.34 N ATOM 192 CA ASP A 17 24.053 4.879 16.593 1.00 11.90 C ATOM 193 C ASP A 17 24.737 6.192 16.233 1.00 13.15 C ATOM 194 O ASP A 17 24.582 6.703 15.123 1.00 25.96 O ATOM 195 CB ASP A 17 24.513 3.786 15.625 1.00 20.80 C ATOM 196 CG ASP A 17 24.098 2.416 16.150 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.725 2.334 17.309 1.00135.42 O ATOM 198 OD2 ASP A 17 24.159 1.468 15.385 1.00114.17 O1- ATOM 0 H ASP A 17 22.209 4.972 15.589 1.00 14.34 H new ATOM 0 HA ASP A 17 24.328 4.612 17.613 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.078 3.954 14.640 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.596 3.826 15.506 1.00 20.80 H new ATOM 203 N THR A 18 25.508 6.725 17.179 1.00 11.55 N ATOM 204 CA THR A 18 26.238 7.974 16.965 1.00 17.10 C ATOM 205 C THR A 18 27.694 7.677 16.640 1.00 10.63 C ATOM 206 O THR A 18 28.175 6.569 16.872 1.00 6.49 O ATOM 207 CB THR A 18 26.165 8.848 18.220 1.00 28.52 C ATOM 208 OG1 THR A 18 26.426 8.050 19.362 1.00 26.49 O ATOM 209 CG2 THR A 18 24.777 9.475 18.339 1.00 45.38 C ATOM 0 H THR A 18 25.644 6.312 18.102 1.00 11.55 H new ATOM 0 HA THR A 18 25.782 8.505 16.129 1.00 17.10 H new ATOM 0 HB THR A 18 26.908 9.642 18.150 1.00 28.52 H new ATOM 0 HG1 THR A 18 27.023 7.312 19.116 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.733 10.095 19.234 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.579 10.090 17.461 1.00 45.38 H new ATOM 0 HG23 THR A 18 24.027 8.687 18.406 1.00 45.38 H new ATOM 217 N VAL A 19 28.388 8.681 16.116 1.00 16.32 N ATOM 218 CA VAL A 19 29.783 8.555 15.766 1.00 13.34 C ATOM 219 C VAL A 19 30.248 9.848 15.132 1.00 25.88 C ATOM 220 O VAL A 19 29.731 10.299 14.111 1.00 42.11 O ATOM 221 CB VAL A 19 30.028 7.380 14.820 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.029 7.421 13.660 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.459 7.469 14.270 1.00 20.67 C ATOM 0 H VAL A 19 27.992 9.602 15.925 1.00 16.32 H new ATOM 0 HA VAL A 19 30.352 8.358 16.674 1.00 13.34 H new ATOM 0 HB VAL A 19 29.897 6.445 15.364 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.212 6.579 12.992 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.014 7.359 14.052 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.149 8.354 13.109 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.642 6.634 13.594 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.583 8.407 13.729 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.169 7.429 15.096 1.00 20.67 H new ATOM 233 N PHE A 20 31.211 10.438 15.787 1.00 24.58 N ATOM 234 CA PHE A 20 31.786 11.705 15.376 1.00 40.34 C ATOM 235 C PHE A 20 33.030 11.501 14.516 1.00 40.37 C ATOM 236 O PHE A 20 32.946 11.338 13.299 1.00 66.02 O ATOM 237 CB PHE A 20 32.142 12.523 16.639 1.00 48.79 C ATOM 238 CG PHE A 20 32.447 11.602 17.813 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.429 10.824 18.398 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.747 11.542 18.333 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.719 9.994 19.485 1.00 30.41 C ATOM 242 CE2 PHE A 20 34.034 10.710 19.420 1.00 45.84 C ATOM 243 CZ PHE A 20 33.020 9.934 19.996 1.00 40.81 C ATOM 0 H PHE A 20 31.629 10.053 16.634 1.00 24.58 H new ATOM 0 HA PHE A 20 31.055 12.243 14.772 1.00 40.34 H new ATOM 0 HB2 PHE A 20 33.005 13.158 16.435 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.314 13.184 16.895 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.423 10.869 18.006 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.531 12.141 17.893 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.937 9.398 19.931 1.00 30.41 H new ATOM 0 HE2 PHE A 20 35.038 10.666 19.815 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.242 9.290 20.834 1.00 40.81 H new ATOM 253 N GLU A 21 34.174 11.541 15.170 1.00 41.31 N ATOM 254 CA GLU A 21 35.455 11.396 14.499 1.00 56.16 C ATOM 255 C GLU A 21 35.773 9.919 14.251 1.00 58.61 C ATOM 256 O GLU A 21 36.571 9.588 13.374 1.00201.19 O ATOM 257 CB GLU A 21 36.520 12.075 15.374 1.00 57.37 C ATOM 258 CG GLU A 21 37.927 11.537 15.074 1.00193.56 C ATOM 259 CD GLU A 21 38.208 11.614 13.577 1.00304.62 C ATOM 260 OE1 GLU A 21 38.703 10.639 13.035 1.00451.81 O ATOM 261 OE2 GLU A 21 37.922 12.647 12.993 1.00442.88 O1- ATOM 0 H GLU A 21 34.244 11.674 16.179 1.00 41.31 H new ATOM 0 HA GLU A 21 35.433 11.873 13.519 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.498 13.152 15.205 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.285 11.913 16.426 1.00 57.37 H new ATOM 0 HG2 GLU A 21 38.671 12.116 15.622 1.00193.56 H new ATOM 0 HG3 GLU A 21 38.011 10.505 15.415 1.00193.56 H new ATOM 268 N GLY A 22 35.143 9.036 15.019 1.00 86.70 N ATOM 269 CA GLY A 22 35.365 7.597 14.864 1.00104.66 C ATOM 270 C GLY A 22 36.418 7.089 15.846 1.00 71.50 C ATOM 271 O GLY A 22 36.686 5.889 15.907 1.00 89.87 O ATOM 0 H GLY A 22 34.478 9.286 15.751 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.428 7.063 15.024 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.683 7.384 13.844 1.00104.66 H new ATOM 275 N ASP A 23 37.002 7.997 16.621 1.00 44.68 N ATOM 276 CA ASP A 23 38.010 7.599 17.599 1.00 43.33 C ATOM 277 C ASP A 23 37.393 6.613 18.581 1.00 37.55 C ATOM 278 O ASP A 23 38.016 5.626 18.972 1.00 61.37 O ATOM 279 CB ASP A 23 38.529 8.826 18.353 1.00 40.74 C ATOM 280 CG ASP A 23 39.402 9.672 17.434 1.00141.86 C ATOM 281 OD1 ASP A 23 39.763 9.184 16.377 1.00328.18 O ATOM 282 OD2 ASP A 23 39.697 10.799 17.802 1.00304.58 O1- ATOM 0 H ASP A 23 36.800 8.996 16.594 1.00 44.68 H new ATOM 0 HA ASP A 23 38.846 7.128 17.082 1.00 43.33 H new ATOM 0 HB2 ASP A 23 37.691 9.419 18.720 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.103 8.512 19.225 1.00 40.74 H new ATOM 287 N MET A 24 36.148 6.885 18.951 1.00 23.24 N ATOM 288 CA MET A 24 35.404 6.026 19.864 1.00 32.50 C ATOM 289 C MET A 24 33.924 6.100 19.514 1.00 25.13 C ATOM 290 O MET A 24 33.263 7.102 19.784 1.00 54.40 O ATOM 291 CB MET A 24 35.620 6.475 21.313 1.00 47.36 C ATOM 292 CG MET A 24 34.875 5.534 22.268 1.00151.73 C ATOM 293 SD MET A 24 33.133 6.024 22.370 1.00209.23 S ATOM 294 CE MET A 24 33.328 7.489 23.425 1.00243.29 C ATOM 0 H MET A 24 35.628 7.702 18.629 1.00 23.24 H new ATOM 0 HA MET A 24 35.758 5.000 19.765 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.684 6.477 21.547 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.263 7.497 21.443 1.00 47.36 H new ATOM 0 HG2 MET A 24 34.954 4.505 21.916 1.00151.73 H new ATOM 0 HG3 MET A 24 35.331 5.568 23.257 1.00151.73 H new ATOM 0 HE1 MET A 24 32.803 7.331 24.367 1.00243.29 H new ATOM 0 HE2 MET A 24 34.387 7.656 23.623 1.00243.29 H new ATOM 0 HE3 MET A 24 32.911 8.360 22.919 1.00243.29 H new ATOM 304 N VAL A 25 33.411 5.044 18.889 1.00 22.44 N ATOM 305 CA VAL A 25 32.011 5.027 18.487 1.00 15.37 C ATOM 306 C VAL A 25 31.088 5.081 19.694 1.00 17.47 C ATOM 307 O VAL A 25 31.395 4.542 20.759 1.00 29.52 O ATOM 308 CB VAL A 25 31.696 3.782 17.660 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.210 3.800 17.279 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.553 3.784 16.392 1.00 55.25 C ATOM 0 H VAL A 25 33.936 4.202 18.653 1.00 22.44 H new ATOM 0 HA VAL A 25 31.840 5.914 17.877 1.00 15.37 H new ATOM 0 HB VAL A 25 31.915 2.885 18.240 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.975 2.915 16.688 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.602 3.804 18.184 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.995 4.694 16.694 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.330 2.896 15.800 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.333 4.676 15.805 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.608 3.781 16.666 1.00 55.25 H new ATOM 320 N THR A 26 29.957 5.755 19.514 1.00 13.60 N ATOM 321 CA THR A 26 28.966 5.920 20.575 1.00 21.19 C ATOM 322 C THR A 26 27.592 5.434 20.119 1.00 16.55 C ATOM 323 O THR A 26 27.150 5.738 19.010 1.00 11.43 O ATOM 324 CB THR A 26 28.893 7.398 20.947 1.00 27.07 C ATOM 325 OG1 THR A 26 30.154 7.811 21.454 1.00 34.75 O ATOM 326 CG2 THR A 26 27.815 7.619 22.012 1.00 44.39 C ATOM 0 H THR A 26 29.701 6.201 18.633 1.00 13.60 H new ATOM 0 HA THR A 26 29.264 5.326 21.439 1.00 21.19 H new ATOM 0 HB THR A 26 28.640 7.982 20.062 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.742 7.032 21.541 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.771 8.677 22.271 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.848 7.300 21.623 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.058 7.038 22.902 1.00 44.39 H new ATOM 334 N ARG A 27 26.918 4.679 20.988 1.00 22.38 N ATOM 335 CA ARG A 27 25.584 4.146 20.684 1.00 20.21 C ATOM 336 C ARG A 27 24.618 4.485 21.817 1.00 16.96 C ATOM 337 O ARG A 27 25.024 4.576 22.976 1.00 20.06 O ATOM 338 CB ARG A 27 25.661 2.627 20.519 1.00 22.14 C ATOM 339 CG ARG A 27 26.606 2.282 19.366 1.00124.30 C ATOM 340 CD ARG A 27 26.867 0.776 19.353 1.00109.38 C ATOM 341 NE ARG A 27 27.583 0.377 20.559 1.00227.73 N ATOM 342 CZ ARG A 27 27.843 -0.901 20.812 1.00426.12 C ATOM 343 NH1 ARG A 27 28.490 -1.233 21.898 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.453 -1.825 19.978 1.00581.78 N ATOM 0 H ARG A 27 27.272 4.421 21.909 1.00 22.38 H new ATOM 0 HA ARG A 27 25.225 4.595 19.758 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.015 2.169 21.442 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.668 2.222 20.322 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.169 2.594 18.418 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.545 2.824 19.477 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.922 0.237 19.287 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.449 0.508 18.471 1.00109.38 H new ATOM 0 HE ARG A 27 27.889 1.091 21.220 1.00227.73 H new ATOM 0 HH11 ARG A 27 28.795 -0.511 22.551 1.00767.09 H new ATOM 0 HH12 ARG A 27 28.690 -2.214 22.093 1.00767.09 H new ATOM 0 HH21 ARG A 27 26.948 -1.567 19.130 1.00581.78 H new ATOM 0 HH22 ARG A 27 27.653 -2.806 20.173 1.00581.78 H new ATOM 358 N SER A 28 23.337 4.672 21.486 1.00 14.60 N ATOM 359 CA SER A 28 22.329 5.001 22.499 1.00 14.92 C ATOM 360 C SER A 28 21.089 4.132 22.327 1.00 12.12 C ATOM 361 O SER A 28 20.700 3.801 21.206 1.00 13.41 O ATOM 362 CB SER A 28 21.941 6.476 22.385 1.00 23.26 C ATOM 363 OG SER A 28 23.079 7.283 22.654 1.00146.32 O ATOM 0 H SER A 28 22.976 4.602 20.535 1.00 14.60 H new ATOM 0 HA SER A 28 22.755 4.811 23.484 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.559 6.687 21.386 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.141 6.709 23.088 1.00 23.26 H new ATOM 0 HG SER A 28 22.834 8.229 22.580 1.00146.32 H new ATOM 369 N CYS A 29 20.472 3.769 23.445 1.00 10.48 N ATOM 370 CA CYS A 29 19.273 2.941 23.412 1.00 9.97 C ATOM 371 C CYS A 29 18.674 2.832 24.814 1.00 11.60 C ATOM 372 O CYS A 29 19.292 2.269 25.718 1.00 15.64 O ATOM 373 CB CYS A 29 19.615 1.543 22.869 1.00 9.52 C ATOM 374 SG CYS A 29 18.190 0.860 22.010 1.00 10.40 S ATOM 0 H CYS A 29 20.780 4.033 24.381 1.00 10.48 H new ATOM 0 HA CYS A 29 18.539 3.404 22.752 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.466 1.604 22.190 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.907 0.886 23.688 1.00 9.52 H new ATOM 379 N GLU A 30 17.473 3.371 24.990 1.00 13.52 N ATOM 380 CA GLU A 30 16.814 3.323 26.290 1.00 17.41 C ATOM 381 C GLU A 30 16.184 1.956 26.522 1.00 10.81 C ATOM 382 O GLU A 30 15.815 1.263 25.575 1.00 23.22 O ATOM 383 CB GLU A 30 15.740 4.409 26.376 1.00 37.83 C ATOM 384 CG GLU A 30 16.387 5.784 26.205 1.00108.13 C ATOM 385 CD GLU A 30 17.311 6.077 27.381 1.00240.52 C ATOM 386 OE1 GLU A 30 17.143 5.446 28.413 1.00422.56 O ATOM 387 OE2 GLU A 30 18.173 6.927 27.235 1.00410.81 O1- ATOM 0 H GLU A 30 16.941 3.841 24.258 1.00 13.52 H new ATOM 0 HA GLU A 30 17.564 3.498 27.061 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.987 4.252 25.604 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.228 4.353 27.337 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.951 5.816 25.273 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.616 6.552 26.138 1.00108.13 H new ATOM 394 N LYS A 31 16.064 1.568 27.792 1.00 11.96 N ATOM 395 CA LYS A 31 15.476 0.276 28.153 1.00 11.40 C ATOM 396 C LYS A 31 14.181 0.484 28.928 1.00 10.99 C ATOM 397 O LYS A 31 14.073 1.404 29.740 1.00 12.86 O ATOM 398 CB LYS A 31 16.459 -0.520 29.012 1.00 21.40 C ATOM 399 CG LYS A 31 17.738 -0.784 28.209 1.00 57.81 C ATOM 400 CD LYS A 31 18.635 -1.781 28.955 1.00115.52 C ATOM 401 CE LYS A 31 19.266 -1.110 30.180 1.00250.23 C ATOM 402 NZ LYS A 31 20.316 -2.005 30.746 1.00462.10 N1+ ATOM 0 H LYS A 31 16.366 2.129 28.588 1.00 11.96 H new ATOM 0 HA LYS A 31 15.260 -0.277 27.239 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.695 0.033 29.921 1.00 21.40 H new ATOM 0 HB3 LYS A 31 16.009 -1.463 29.320 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.484 -1.178 27.225 1.00 57.81 H new ATOM 0 HG3 LYS A 31 18.275 0.151 28.049 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.049 -2.646 29.266 1.00115.52 H new ATOM 0 HD3 LYS A 31 19.416 -2.148 28.289 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.702 -0.151 29.900 1.00250.23 H new ATOM 0 HE3 LYS A 31 18.503 -0.906 30.931 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.746 -1.553 31.578 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.886 -2.909 31.027 1.00462.10 H new ATOM 0 HZ3 LYS A 31 21.048 -2.178 30.028 1.00462.10 H new ATOM 416 N THR A 32 13.201 -0.374 28.674 1.00 15.51 N ATOM 417 CA THR A 32 11.917 -0.272 29.354 1.00 22.44 C ATOM 418 C THR A 32 12.054 -0.676 30.817 1.00 26.60 C ATOM 419 O THR A 32 12.537 -1.764 31.132 1.00 57.43 O ATOM 420 CB THR A 32 10.887 -1.171 28.662 1.00 56.28 C ATOM 421 OG1 THR A 32 10.755 -0.775 27.305 1.00111.17 O ATOM 422 CG2 THR A 32 9.536 -1.041 29.367 1.00102.70 C ATOM 0 H THR A 32 13.270 -1.143 28.007 1.00 15.51 H new ATOM 0 HA THR A 32 11.581 0.764 29.307 1.00 22.44 H new ATOM 0 HB THR A 32 11.219 -2.208 28.709 1.00 56.28 H new ATOM 0 HG1 THR A 32 11.002 0.169 27.214 1.00111.17 H new ATOM 0 HG21 THR A 32 8.805 -1.681 28.873 1.00102.70 H new ATOM 0 HG22 THR A 32 9.639 -1.344 30.409 1.00102.70 H new ATOM 0 HG23 THR A 32 9.200 -0.005 29.322 1.00102.70 H new ATOM 430 N THR A 33 11.620 0.211 31.706 1.00 22.47 N ATOM 431 CA THR A 33 11.689 -0.050 33.141 1.00 41.60 C ATOM 432 C THR A 33 10.612 0.709 33.867 1.00 38.03 C ATOM 433 O THR A 33 10.814 1.836 34.316 1.00 52.73 O ATOM 434 CB THR A 33 13.061 0.340 33.693 1.00 63.25 C ATOM 435 OG1 THR A 33 13.370 1.668 33.290 1.00 96.20 O ATOM 436 CG2 THR A 33 14.127 -0.618 33.159 1.00121.65 C ATOM 0 H THR A 33 11.217 1.115 31.460 1.00 22.47 H new ATOM 0 HA THR A 33 11.537 -1.118 33.299 1.00 41.60 H new ATOM 0 HB THR A 33 13.042 0.282 34.781 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.649 2.271 33.569 1.00 96.20 H new ATOM 0 HG21 THR A 33 15.102 -0.335 33.556 1.00121.65 H new ATOM 0 HG22 THR A 33 13.890 -1.636 33.470 1.00121.65 H new ATOM 0 HG23 THR A 33 14.150 -0.567 32.070 1.00121.65 H new ATOM 444 N GLY A 34 9.465 0.065 33.993 1.00 40.93 N ATOM 445 CA GLY A 34 8.357 0.671 34.685 1.00 45.59 C ATOM 446 C GLY A 34 7.744 1.792 33.853 1.00 40.97 C ATOM 447 O GLY A 34 6.522 1.899 33.740 1.00 82.17 O ATOM 0 H GLY A 34 9.284 -0.869 33.626 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.600 -0.084 34.900 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.694 1.066 35.643 1.00 45.59 H new ATOM 451 N ASN A 35 8.604 2.623 33.265 1.00 32.51 N ATOM 452 CA ASN A 35 8.152 3.738 32.431 1.00 33.20 C ATOM 453 C ASN A 35 8.998 3.824 31.165 1.00 23.17 C ATOM 454 O ASN A 35 10.215 3.642 31.206 1.00 27.01 O ATOM 455 CB ASN A 35 8.260 5.051 33.206 1.00 54.51 C ATOM 456 CG ASN A 35 7.480 4.957 34.504 1.00 80.73 C ATOM 457 OD1 ASN A 35 8.050 5.113 35.585 1.00117.80 O ATOM 458 ND2 ASN A 35 6.207 4.711 34.468 1.00220.46 N ATOM 0 H ASN A 35 9.618 2.546 33.350 1.00 32.51 H new ATOM 0 HA ASN A 35 7.111 3.567 32.156 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.306 5.273 33.417 1.00 54.51 H new ATOM 0 HB3 ASN A 35 7.876 5.872 32.601 1.00 54.51 H new ATOM 0 HD21 ASN A 35 5.675 4.646 35.336 1.00220.46 H new ATOM 0 HD22 ASN A 35 5.738 4.582 33.572 1.00220.46 H new ATOM 465 N PHE A 36 8.345 4.098 30.041 1.00 35.72 N ATOM 466 CA PHE A 36 9.036 4.202 28.765 1.00 33.41 C ATOM 467 C PHE A 36 9.638 5.593 28.588 1.00 28.51 C ATOM 468 O PHE A 36 9.075 6.585 29.052 1.00 45.23 O ATOM 469 CB PHE A 36 8.045 3.926 27.640 1.00 67.53 C ATOM 470 CG PHE A 36 7.588 2.489 27.718 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.468 2.155 28.489 1.00106.51 C ATOM 472 CD2 PHE A 36 8.281 1.492 27.020 1.00 99.48 C ATOM 473 CE1 PHE A 36 6.040 0.824 28.562 1.00134.48 C ATOM 474 CE2 PHE A 36 7.854 0.162 27.094 1.00134.27 C ATOM 475 CZ PHE A 36 6.733 -0.173 27.864 1.00149.48 C ATOM 0 H PHE A 36 7.338 4.252 29.990 1.00 35.72 H new ATOM 0 HA PHE A 36 9.845 3.472 28.739 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.189 4.596 27.721 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.511 4.119 26.674 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.934 2.924 29.027 1.00106.51 H new ATOM 0 HD2 PHE A 36 9.145 1.750 26.425 1.00 99.48 H new ATOM 0 HE1 PHE A 36 5.176 0.566 29.156 1.00134.48 H new ATOM 0 HE2 PHE A 36 8.389 -0.607 26.557 1.00134.27 H new ATOM 0 HZ PHE A 36 6.403 -1.200 27.919 1.00149.48 H new ATOM 485 N THR A 37 10.786 5.658 27.913 1.00 20.06 N ATOM 486 CA THR A 37 11.469 6.927 27.672 1.00 27.18 C ATOM 487 C THR A 37 11.769 7.081 26.186 1.00 41.87 C ATOM 488 O THR A 37 11.007 6.622 25.335 1.00169.86 O ATOM 489 CB THR A 37 12.774 6.974 28.467 1.00 26.52 C ATOM 490 OG1 THR A 37 13.685 6.021 27.937 1.00 81.95 O ATOM 491 CG2 THR A 37 12.492 6.653 29.935 1.00 75.69 C ATOM 0 H THR A 37 11.262 4.845 27.523 1.00 20.06 H new ATOM 0 HA THR A 37 10.823 7.744 27.994 1.00 27.18 H new ATOM 0 HB THR A 37 13.208 7.971 28.394 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.523 6.052 28.445 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.423 6.687 30.500 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.795 7.386 30.340 1.00 75.69 H new ATOM 0 HG23 THR A 37 12.057 5.657 30.012 1.00 75.69 H new ATOM 499 N GLU A 38 12.884 7.730 25.884 1.00 26.53 N ATOM 500 CA GLU A 38 13.284 7.946 24.499 1.00 30.29 C ATOM 501 C GLU A 38 14.772 8.275 24.415 1.00 25.39 C ATOM 502 O GLU A 38 15.335 8.883 25.325 1.00 51.60 O ATOM 503 CB GLU A 38 12.471 9.093 23.894 1.00 54.82 C ATOM 504 CG GLU A 38 12.815 9.242 22.409 1.00165.84 C ATOM 505 CD GLU A 38 11.957 10.334 21.781 1.00292.92 C ATOM 506 OE1 GLU A 38 11.157 10.916 22.496 1.00414.19 O ATOM 507 OE2 GLU A 38 12.109 10.572 20.595 1.00537.65 O1- ATOM 0 H GLU A 38 13.527 8.116 26.576 1.00 26.53 H new ATOM 0 HA GLU A 38 13.094 7.030 23.939 1.00 30.29 H new ATOM 0 HB2 GLU A 38 11.405 8.898 24.013 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.686 10.022 24.422 1.00 54.82 H new ATOM 0 HG2 GLU A 38 13.871 9.487 22.295 1.00165.84 H new ATOM 0 HG3 GLU A 38 12.650 8.296 21.893 1.00165.84 H new ATOM 514 N CYS A 39 15.402 7.872 23.315 1.00 15.84 N ATOM 515 CA CYS A 39 16.823 8.134 23.122 1.00 14.30 C ATOM 516 C CYS A 39 17.075 9.646 23.090 1.00 22.31 C ATOM 517 O CYS A 39 16.202 10.408 22.674 1.00 32.92 O ATOM 518 CB CYS A 39 17.283 7.503 21.805 1.00 18.08 C ATOM 519 SG CYS A 39 16.165 8.009 20.476 1.00 17.41 S ATOM 0 H CYS A 39 14.955 7.367 22.550 1.00 15.84 H new ATOM 0 HA CYS A 39 17.386 7.699 23.948 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.302 7.814 21.576 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.293 6.417 21.893 1.00 18.08 H new ATOM 524 N PRO A 40 18.232 10.103 23.517 1.00 27.27 N ATOM 525 CA PRO A 40 18.554 11.558 23.524 1.00 47.66 C ATOM 526 C PRO A 40 18.850 12.085 22.122 1.00 71.54 C ATOM 527 O PRO A 40 19.590 11.469 21.355 1.00 87.70 O ATOM 528 CB PRO A 40 19.792 11.642 24.426 1.00 53.85 C ATOM 529 CG PRO A 40 20.475 10.326 24.244 1.00 46.04 C ATOM 530 CD PRO A 40 19.357 9.299 24.033 1.00 25.70 C ATOM 0 HA PRO A 40 17.723 12.168 23.879 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.440 12.469 24.136 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.514 11.805 25.467 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.149 10.351 23.388 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.077 10.074 25.117 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.653 8.525 23.325 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.095 8.796 24.964 1.00 25.70 H new ATOM 538 N GLY A 41 18.268 13.233 21.803 1.00105.24 N ATOM 539 CA GLY A 41 18.473 13.850 20.497 1.00147.55 C ATOM 540 C GLY A 41 19.934 14.230 20.300 1.00161.74 C ATOM 541 O GLY A 41 20.488 14.070 19.212 1.00244.37 O ATOM 0 H GLY A 41 17.652 13.755 22.427 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.163 13.160 19.712 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.847 14.738 20.407 1.00147.55 H new ATOM 545 N LEU A 42 20.550 14.736 21.363 1.00162.48 N ATOM 546 CA LEU A 42 21.952 15.148 21.316 1.00191.48 C ATOM 547 C LEU A 42 22.853 14.022 21.815 1.00166.66 C ATOM 548 O LEU A 42 22.438 13.196 22.628 1.00251.38 O ATOM 549 CB LEU A 42 22.159 16.387 22.188 1.00307.99 C ATOM 550 CG LEU A 42 21.146 17.470 21.802 1.00452.28 C ATOM 551 CD1 LEU A 42 21.373 18.707 22.677 1.00681.24 C ATOM 552 CD2 LEU A 42 21.315 17.843 20.321 1.00527.46 C ATOM 0 H LEU A 42 20.102 14.872 22.269 1.00162.48 H new ATOM 0 HA LEU A 42 22.211 15.381 20.283 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.043 16.126 23.240 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.174 16.765 22.064 1.00307.99 H new ATOM 0 HG LEU A 42 20.135 17.092 21.957 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.655 19.481 22.406 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.241 18.440 23.726 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.385 19.081 22.522 1.00681.24 H new ATOM 0 HD21 LEU A 42 20.591 18.613 20.055 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.324 18.220 20.154 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.150 16.961 19.702 1.00527.46 H new