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= -0.0382 K(o=-0.038,f=-2!) USER MOD Single : A 15 CYS SG : rot 151:sc= 0.096 USER MOD Single : A 18 THR OG1 : rot 15:sc= 0.032 USER MOD Single : A 24 MET CE :methyl -143:sc= 0 (180deg=-0.0263) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0243 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 -26:sc= 1.1 USER MOD Single : A 33 THR OG1 : rot 44:sc= 0.443 USER MOD Single : A 35 ASN : amide:sc= -0.0657 K(o=-0.066,f=-0.86) USER MOD Single : A 37 THR OG1 : rot 130:sc= -0.0243 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 15.867 0.165 12.976 1.00 41.67 N ATOM 51 CA GLU A 5 14.663 0.816 13.469 1.00 41.21 C ATOM 52 C GLU A 5 14.659 0.864 14.993 1.00 41.92 C ATOM 53 O GLU A 5 15.521 0.278 15.646 1.00 74.72 O ATOM 54 CB GLU A 5 13.442 0.051 12.970 1.00 49.24 C ATOM 55 CG GLU A 5 13.537 -1.396 13.435 1.00 55.48 C ATOM 56 CD GLU A 5 12.461 -2.238 12.758 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.419 -3.430 13.018 1.00206.49 O ATOM 58 OE2 GLU A 5 11.695 -1.679 11.991 1.00197.24 O1- ATOM 0 HA GLU A 5 14.636 1.840 13.097 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.529 0.509 13.351 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.390 0.094 11.882 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.523 -1.797 13.201 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.421 -1.446 14.518 1.00 55.48 H new ATOM 65 N ASN A 6 13.681 1.570 15.550 1.00 50.73 N ATOM 66 CA ASN A 6 13.569 1.693 16.998 1.00 71.04 C ATOM 67 C ASN A 6 13.259 0.337 17.625 1.00 65.17 C ATOM 68 O ASN A 6 13.388 0.156 18.835 1.00 94.86 O ATOM 69 CB ASN A 6 12.457 2.685 17.346 1.00 94.83 C ATOM 70 CG ASN A 6 12.900 4.105 17.005 1.00160.94 C ATOM 71 OD1 ASN A 6 14.097 4.370 16.883 1.00219.73 O ATOM 72 ND2 ASN A 6 12.003 5.038 16.841 1.00244.88 N ATOM 0 H ASN A 6 12.959 2.063 15.024 1.00 50.73 H new ATOM 0 HA ASN A 6 14.518 2.055 17.393 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.550 2.436 16.795 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.215 2.615 18.406 1.00 94.83 H new ATOM 0 HD21 ASN A 6 12.292 5.989 16.611 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.012 4.817 16.942 1.00244.88 H new ATOM 79 N GLY A 7 12.848 -0.609 16.790 1.00 51.80 N ATOM 80 CA GLY A 7 12.518 -1.948 17.262 1.00 71.47 C ATOM 81 C GLY A 7 13.761 -2.694 17.738 1.00 41.04 C ATOM 82 O GLY A 7 13.661 -3.771 18.325 1.00 44.54 O ATOM 0 H GLY A 7 12.735 -0.475 15.785 1.00 51.80 H new ATOM 0 HA2 GLY A 7 11.798 -1.880 18.078 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.039 -2.510 16.460 1.00 71.47 H new ATOM 86 N ASP A 8 14.936 -2.121 17.480 1.00 27.00 N ATOM 87 CA ASP A 8 16.183 -2.756 17.891 1.00 14.15 C ATOM 88 C ASP A 8 16.103 -3.197 19.348 1.00 9.37 C ATOM 89 O ASP A 8 15.917 -4.379 19.636 1.00 14.61 O ATOM 90 CB ASP A 8 17.351 -1.786 17.706 1.00 15.06 C ATOM 91 CG ASP A 8 18.639 -2.416 18.224 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.104 -3.358 17.603 1.00119.56 O ATOM 93 OD2 ASP A 8 19.141 -1.947 19.231 1.00133.27 O1- ATOM 0 H ASP A 8 15.049 -1.231 16.995 1.00 27.00 H new ATOM 0 HA ASP A 8 16.345 -3.635 17.268 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.459 -1.531 16.652 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.151 -0.857 18.239 1.00 15.06 H new ATOM 98 N CYS A 9 16.227 -2.244 20.262 1.00 5.93 N ATOM 99 CA CYS A 9 16.148 -2.562 21.684 1.00 7.54 C ATOM 100 C CYS A 9 14.770 -3.122 22.013 1.00 14.60 C ATOM 101 O CYS A 9 14.639 -4.111 22.736 1.00 25.78 O ATOM 102 CB CYS A 9 16.407 -1.318 22.523 1.00 6.63 C ATOM 103 SG CYS A 9 18.160 -0.910 22.419 1.00 10.91 S ATOM 0 H CYS A 9 16.380 -1.258 20.051 1.00 5.93 H new ATOM 0 HA CYS A 9 16.908 -3.308 21.916 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.803 -0.486 22.162 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.120 -1.494 23.560 1.00 6.63 H new ATOM 108 N ALA A 10 13.750 -2.478 21.460 1.00 16.26 N ATOM 109 CA ALA A 10 12.369 -2.897 21.669 1.00 32.04 C ATOM 110 C ALA A 10 11.434 -2.055 20.801 1.00 45.47 C ATOM 111 O ALA A 10 11.835 -1.019 20.272 1.00119.04 O ATOM 112 CB ALA A 10 11.985 -2.756 23.146 1.00 30.10 C ATOM 0 H ALA A 10 13.854 -1.659 20.860 1.00 16.26 H new ATOM 0 HA ALA A 10 12.273 -3.945 21.384 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.951 -3.073 23.285 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.641 -3.380 23.754 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.090 -1.715 23.451 1.00 30.10 H new ATOM 118 N ALA A 11 10.193 -2.505 20.655 1.00 30.62 N ATOM 119 CA ALA A 11 9.223 -1.779 19.844 1.00 35.24 C ATOM 120 C ALA A 11 8.977 -0.378 20.404 1.00 22.78 C ATOM 121 O ALA A 11 8.872 0.589 19.650 1.00 53.33 O ATOM 122 CB ALA A 11 7.902 -2.549 19.802 1.00 60.49 C ATOM 0 H ALA A 11 9.837 -3.360 21.083 1.00 30.62 H new ATOM 0 HA ALA A 11 9.627 -1.683 18.836 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.181 -2.002 19.195 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.069 -3.534 19.367 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.513 -2.660 20.814 1.00 60.49 H new ATOM 128 N ASP A 12 8.877 -0.278 21.726 1.00 18.98 N ATOM 129 CA ASP A 12 8.633 1.011 22.374 1.00 31.05 C ATOM 130 C ASP A 12 9.933 1.790 22.572 1.00 22.98 C ATOM 131 O ASP A 12 9.936 3.020 22.555 1.00 37.14 O ATOM 132 CB ASP A 12 7.964 0.790 23.733 1.00 48.35 C ATOM 133 CG ASP A 12 6.546 0.264 23.535 1.00104.83 C ATOM 134 OD1 ASP A 12 5.978 -0.225 24.498 1.00258.73 O ATOM 135 OD2 ASP A 12 6.049 0.358 22.425 1.00213.46 O1- ATOM 0 H ASP A 12 8.960 -1.067 22.368 1.00 18.98 H new ATOM 0 HA ASP A 12 7.978 1.593 21.726 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.545 0.081 24.323 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.939 1.725 24.292 1.00 48.35 H new ATOM 140 N GLU A 13 11.031 1.068 22.768 1.00 17.60 N ATOM 141 CA GLU A 13 12.327 1.705 22.983 1.00 12.01 C ATOM 142 C GLU A 13 12.895 2.264 21.680 1.00 10.07 C ATOM 143 O GLU A 13 12.538 1.815 20.590 1.00 12.81 O ATOM 144 CB GLU A 13 13.306 0.699 23.586 1.00 11.74 C ATOM 145 CG GLU A 13 12.810 0.277 24.972 1.00 13.49 C ATOM 146 CD GLU A 13 12.916 1.447 25.942 1.00142.36 C ATOM 147 OE1 GLU A 13 12.296 1.380 26.992 1.00339.06 O ATOM 148 OE2 GLU A 13 13.607 2.396 25.620 1.00335.28 O1- ATOM 0 H GLU A 13 11.051 0.048 22.783 1.00 17.60 H new ATOM 0 HA GLU A 13 12.184 2.536 23.674 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.394 -0.173 22.938 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.299 1.142 23.662 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.776 -0.062 24.910 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.399 -0.564 25.338 1.00 13.49 H new ATOM 155 N CYS A 14 13.784 3.254 21.807 1.00 9.12 N ATOM 156 CA CYS A 14 14.412 3.894 20.645 1.00 10.69 C ATOM 157 C CYS A 14 15.880 3.497 20.549 1.00 9.56 C ATOM 158 O CYS A 14 16.489 3.106 21.542 1.00 13.62 O ATOM 159 CB CYS A 14 14.305 5.416 20.775 1.00 13.96 C ATOM 160 SG CYS A 14 15.334 6.209 19.515 1.00 42.96 S ATOM 0 H CYS A 14 14.086 3.631 22.705 1.00 9.12 H new ATOM 0 HA CYS A 14 13.896 3.564 19.743 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.267 5.728 20.660 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.624 5.729 21.769 1.00 13.96 H new ATOM 165 N CYS A 15 16.448 3.610 19.347 1.00 9.60 N ATOM 166 CA CYS A 15 17.851 3.269 19.130 1.00 9.28 C ATOM 167 C CYS A 15 18.447 4.185 18.076 1.00 9.92 C ATOM 168 O CYS A 15 17.844 4.404 17.025 1.00 13.31 O ATOM 169 CB CYS A 15 17.988 1.822 18.654 1.00 12.90 C ATOM 170 SG CYS A 15 19.747 1.389 18.590 1.00 39.11 S ATOM 0 H CYS A 15 15.958 3.934 18.513 1.00 9.60 H new ATOM 0 HA CYS A 15 18.379 3.390 20.076 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.459 1.151 19.331 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.535 1.704 17.670 1.00 12.90 H new ATOM 0 HG CYS A 15 19.888 0.115 18.807 1.00 39.11 H new ATOM 175 N VAL A 16 19.631 4.718 18.350 1.00 9.56 N ATOM 176 CA VAL A 16 20.283 5.602 17.398 1.00 11.99 C ATOM 177 C VAL A 16 21.791 5.563 17.605 1.00 7.73 C ATOM 178 O VAL A 16 22.293 5.911 18.673 1.00 8.83 O ATOM 179 CB VAL A 16 19.745 7.026 17.568 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.073 7.555 18.969 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.370 7.933 16.509 1.00115.21 C ATOM 0 H VAL A 16 20.152 4.556 19.212 1.00 9.56 H new ATOM 0 HA VAL A 16 20.068 5.269 16.383 1.00 11.99 H new ATOM 0 HB VAL A 16 18.662 7.016 17.446 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.685 8.568 19.076 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.614 6.910 19.718 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.154 7.564 19.111 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.989 8.947 16.628 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.454 7.937 16.627 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.114 7.563 15.516 1.00115.21 H new ATOM 191 N ASP A 17 22.510 5.114 16.579 1.00 14.34 N ATOM 192 CA ASP A 17 23.965 5.010 16.660 1.00 11.90 C ATOM 193 C ASP A 17 24.637 6.244 16.077 1.00 13.15 C ATOM 194 O ASP A 17 24.497 6.542 14.892 1.00 25.96 O ATOM 195 CB ASP A 17 24.440 3.770 15.902 1.00 20.80 C ATOM 196 CG ASP A 17 24.021 2.511 16.654 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.649 2.632 17.810 1.00135.42 O ATOM 198 OD2 ASP A 17 24.077 1.446 16.064 1.00114.17 O1- ATOM 0 H ASP A 17 22.112 4.818 15.687 1.00 14.34 H new ATOM 0 HA ASP A 17 24.239 4.930 17.712 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.016 3.762 14.898 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.524 3.794 15.791 1.00 20.80 H new ATOM 203 N THR A 18 25.387 6.946 16.921 1.00 11.55 N ATOM 204 CA THR A 18 26.115 8.140 16.497 1.00 17.10 C ATOM 205 C THR A 18 27.590 7.807 16.338 1.00 10.63 C ATOM 206 O THR A 18 28.057 6.787 16.843 1.00 6.49 O ATOM 207 CB THR A 18 25.949 9.256 17.531 1.00 28.52 C ATOM 208 OG1 THR A 18 26.177 8.733 18.830 1.00 26.49 O ATOM 209 CG2 THR A 18 24.536 9.832 17.448 1.00 45.38 C ATOM 0 H THR A 18 25.507 6.709 17.906 1.00 11.55 H new ATOM 0 HA THR A 18 25.712 8.480 15.543 1.00 17.10 H new ATOM 0 HB THR A 18 26.669 10.048 17.327 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.611 7.857 18.759 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.423 10.626 18.186 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.366 10.237 16.450 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.810 9.044 17.648 1.00 45.38 H new ATOM 217 N VAL A 19 28.318 8.673 15.646 1.00 16.32 N ATOM 218 CA VAL A 19 29.731 8.473 15.433 1.00 13.34 C ATOM 219 C VAL A 19 30.288 9.631 14.634 1.00 25.88 C ATOM 220 O VAL A 19 29.903 9.877 13.490 1.00 42.11 O ATOM 221 CB VAL A 19 30.012 7.157 14.708 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.152 7.053 13.443 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.498 7.109 14.327 1.00 20.67 C ATOM 0 H VAL A 19 27.944 9.523 15.224 1.00 16.32 H new ATOM 0 HA VAL A 19 30.218 8.424 16.407 1.00 13.34 H new ATOM 0 HB VAL A 19 29.767 6.322 15.364 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.362 6.111 12.937 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.097 7.091 13.716 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.384 7.883 12.776 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.711 6.174 13.809 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.733 7.948 13.672 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.107 7.171 15.229 1.00 20.67 H new ATOM 233 N PHE A 20 31.188 10.338 15.268 1.00 24.58 N ATOM 234 CA PHE A 20 31.831 11.499 14.677 1.00 40.34 C ATOM 235 C PHE A 20 33.222 11.153 14.164 1.00 40.37 C ATOM 236 O PHE A 20 33.494 11.259 12.968 1.00 66.02 O ATOM 237 CB PHE A 20 31.924 12.615 15.730 1.00 48.79 C ATOM 238 CG PHE A 20 32.137 12.031 17.118 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.117 11.294 17.749 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.350 12.245 17.784 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.321 10.773 19.031 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.549 11.722 19.067 1.00 45.84 C ATOM 243 CZ PHE A 20 32.536 10.988 19.690 1.00 40.81 C ATOM 0 H PHE A 20 31.502 10.128 16.216 1.00 24.58 H new ATOM 0 HA PHE A 20 31.234 11.836 13.830 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.746 13.287 15.483 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.011 13.210 15.717 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.177 11.131 17.243 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.134 12.815 17.307 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.539 10.204 19.513 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.487 11.886 19.576 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.691 10.587 20.681 1.00 40.81 H new ATOM 253 N GLU A 21 34.109 10.779 15.078 1.00 41.31 N ATOM 254 CA GLU A 21 35.476 10.465 14.726 1.00 56.16 C ATOM 255 C GLU A 21 35.751 8.970 14.801 1.00 58.61 C ATOM 256 O GLU A 21 34.858 8.168 15.072 1.00201.19 O ATOM 257 CB GLU A 21 36.369 11.212 15.692 1.00 57.37 C ATOM 258 CG GLU A 21 36.236 10.620 17.097 1.00193.56 C ATOM 259 CD GLU A 21 36.899 11.544 18.113 1.00304.62 C ATOM 260 OE1 GLU A 21 36.744 11.300 19.297 1.00451.81 O ATOM 261 OE2 GLU A 21 37.555 12.482 17.691 1.00442.88 O1- ATOM 0 H GLU A 21 33.898 10.687 16.072 1.00 41.31 H new ATOM 0 HA GLU A 21 35.669 10.765 13.696 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.406 11.153 15.361 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.099 12.268 15.707 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.183 10.486 17.347 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.700 9.634 17.131 1.00193.56 H new ATOM 268 N GLY A 22 37.003 8.617 14.546 1.00 86.70 N ATOM 269 CA GLY A 22 37.429 7.214 14.569 1.00104.66 C ATOM 270 C GLY A 22 37.995 6.828 15.931 1.00 71.50 C ATOM 271 O GLY A 22 38.206 5.650 16.215 1.00 89.87 O ATOM 0 H GLY A 22 37.746 9.279 14.320 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.582 6.571 14.329 1.00104.66 H new ATOM 0 HA3 GLY A 22 38.183 7.048 13.799 1.00104.66 H new ATOM 275 N ASP A 23 38.244 7.830 16.765 1.00 44.68 N ATOM 276 CA ASP A 23 38.791 7.590 18.095 1.00 43.33 C ATOM 277 C ASP A 23 37.856 6.712 18.917 1.00 37.55 C ATOM 278 O ASP A 23 38.295 5.800 19.615 1.00 61.37 O ATOM 279 CB ASP A 23 39.002 8.921 18.816 1.00 40.74 C ATOM 280 CG ASP A 23 39.727 8.690 20.137 1.00141.86 C ATOM 281 OD1 ASP A 23 40.139 9.666 20.743 1.00328.18 O ATOM 282 OD2 ASP A 23 39.860 7.540 20.525 1.00304.58 O1- ATOM 0 H ASP A 23 38.077 8.812 16.546 1.00 44.68 H new ATOM 0 HA ASP A 23 39.745 7.075 17.984 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.582 9.597 18.187 1.00 40.74 H new ATOM 0 HB3 ASP A 23 38.041 9.401 18.999 1.00 40.74 H new ATOM 287 N MET A 24 36.563 7.001 18.832 1.00 23.24 N ATOM 288 CA MET A 24 35.565 6.238 19.576 1.00 32.50 C ATOM 289 C MET A 24 34.197 6.343 18.910 1.00 25.13 C ATOM 290 O MET A 24 33.982 7.186 18.039 1.00 54.40 O ATOM 291 CB MET A 24 35.476 6.760 21.013 1.00 47.36 C ATOM 292 CG MET A 24 34.978 8.208 21.006 1.00151.73 C ATOM 293 SD MET A 24 35.116 8.908 22.670 1.00209.23 S ATOM 294 CE MET A 24 36.855 9.411 22.584 1.00243.29 C ATOM 0 H MET A 24 36.181 7.754 18.259 1.00 23.24 H new ATOM 0 HA MET A 24 35.870 5.192 19.585 1.00 32.50 H new ATOM 0 HB2 MET A 24 34.799 6.135 21.596 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.454 6.704 21.492 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.562 8.800 20.302 1.00151.73 H new ATOM 0 HG3 MET A 24 33.942 8.245 20.670 1.00151.73 H new ATOM 0 HE1 MET A 24 37.329 9.248 23.552 1.00243.29 H new ATOM 0 HE2 MET A 24 37.367 8.820 21.825 1.00243.29 H new ATOM 0 HE3 MET A 24 36.916 10.468 22.324 1.00243.29 H new ATOM 304 N VAL A 25 33.272 5.477 19.329 1.00 22.44 N ATOM 305 CA VAL A 25 31.915 5.464 18.775 1.00 15.37 C ATOM 306 C VAL A 25 30.879 5.620 19.883 1.00 17.47 C ATOM 307 O VAL A 25 31.025 5.064 20.973 1.00 29.52 O ATOM 308 CB VAL A 25 31.664 4.154 18.021 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.193 4.083 17.579 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.576 4.100 16.790 1.00 55.25 C ATOM 0 H VAL A 25 33.437 4.775 20.050 1.00 22.44 H new ATOM 0 HA VAL A 25 31.822 6.302 18.085 1.00 15.37 H new ATOM 0 HB VAL A 25 31.880 3.309 18.675 1.00 23.36 H new ATOM 0 HG11 VAL A 25 30.019 3.150 17.043 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.547 4.124 18.456 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.969 4.925 16.924 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.402 3.170 16.249 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.357 4.946 16.138 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.618 4.146 17.107 1.00 55.25 H new ATOM 320 N THR A 26 29.838 6.396 19.593 1.00 13.60 N ATOM 321 CA THR A 26 28.766 6.655 20.554 1.00 21.19 C ATOM 322 C THR A 26 27.464 5.985 20.120 1.00 16.55 C ATOM 323 O THR A 26 27.040 6.111 18.971 1.00 11.43 O ATOM 324 CB THR A 26 28.553 8.163 20.658 1.00 27.07 C ATOM 325 OG1 THR A 26 29.730 8.768 21.176 1.00 34.75 O ATOM 326 CG2 THR A 26 27.372 8.460 21.584 1.00 44.39 C ATOM 0 H THR A 26 29.713 6.860 18.693 1.00 13.60 H new ATOM 0 HA THR A 26 29.053 6.243 21.521 1.00 21.19 H new ATOM 0 HB THR A 26 28.338 8.567 19.669 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.598 9.737 21.243 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.226 9.538 21.653 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.470 7.997 21.184 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.577 8.057 22.576 1.00 44.39 H new ATOM 334 N ARG A 27 26.830 5.274 21.056 1.00 22.38 N ATOM 335 CA ARG A 27 25.567 4.581 20.785 1.00 20.21 C ATOM 336 C ARG A 27 24.560 4.878 21.894 1.00 16.96 C ATOM 337 O ARG A 27 24.942 5.057 23.050 1.00 20.06 O ATOM 338 CB ARG A 27 25.808 3.071 20.715 1.00 22.14 C ATOM 339 CG ARG A 27 26.780 2.759 19.575 1.00124.30 C ATOM 340 CD ARG A 27 27.093 1.261 19.571 1.00109.38 C ATOM 341 NE ARG A 27 25.893 0.495 19.254 1.00227.73 N ATOM 342 CZ ARG A 27 25.505 0.311 17.996 1.00426.12 C ATOM 343 NH1 ARG A 27 24.423 -0.371 17.739 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 26.208 0.812 17.017 1.00581.78 N ATOM 0 H ARG A 27 27.171 5.163 22.011 1.00 22.38 H new ATOM 0 HA ARG A 27 25.171 4.932 19.832 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.214 2.713 21.661 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.865 2.549 20.555 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.345 3.054 18.620 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.698 3.333 19.697 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.873 1.047 18.840 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.478 0.960 20.545 1.00109.38 H new ATOM 0 HE ARG A 27 25.341 0.093 20.012 1.00227.73 H new ATOM 0 HH11 ARG A 27 23.874 -0.764 18.504 1.00767.09 H new ATOM 0 HH12 ARG A 27 24.126 -0.512 16.773 1.00767.09 H new ATOM 0 HH21 ARG A 27 27.055 1.344 17.217 1.00581.78 H new ATOM 0 HH22 ARG A 27 25.911 0.671 16.052 1.00581.78 H new ATOM 358 N SER A 28 23.270 4.935 21.544 1.00 14.60 N ATOM 359 CA SER A 28 22.230 5.216 22.538 1.00 14.92 C ATOM 360 C SER A 28 21.025 4.305 22.331 1.00 12.12 C ATOM 361 O SER A 28 20.691 3.943 21.204 1.00 13.41 O ATOM 362 CB SER A 28 21.796 6.678 22.435 1.00 23.26 C ATOM 363 OG SER A 28 22.896 7.519 22.751 1.00146.32 O ATOM 0 H SER A 28 22.925 4.793 20.595 1.00 14.60 H new ATOM 0 HA SER A 28 22.641 5.028 23.530 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.437 6.892 21.428 1.00 23.26 H new ATOM 0 HB3 SER A 28 20.968 6.872 23.117 1.00 23.26 H new ATOM 0 HG SER A 28 22.620 8.457 22.684 1.00146.32 H new ATOM 369 N CYS A 29 20.373 3.948 23.433 1.00 10.48 N ATOM 370 CA CYS A 29 19.197 3.089 23.380 1.00 9.97 C ATOM 371 C CYS A 29 18.597 2.956 24.777 1.00 11.60 C ATOM 372 O CYS A 29 19.248 2.456 25.695 1.00 15.64 O ATOM 373 CB CYS A 29 19.564 1.701 22.819 1.00 9.52 C ATOM 374 SG CYS A 29 18.163 1.033 21.904 1.00 10.40 S ATOM 0 H CYS A 29 20.640 4.241 24.373 1.00 10.48 H new ATOM 0 HA CYS A 29 18.460 3.539 22.715 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.434 1.779 22.167 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.835 1.028 23.633 1.00 9.52 H new ATOM 379 N GLU A 30 17.364 3.418 24.937 1.00 13.52 N ATOM 380 CA GLU A 30 16.694 3.358 26.233 1.00 17.41 C ATOM 381 C GLU A 30 16.055 1.994 26.460 1.00 10.81 C ATOM 382 O GLU A 30 15.735 1.279 25.511 1.00 23.22 O ATOM 383 CB GLU A 30 15.626 4.446 26.304 1.00 37.83 C ATOM 384 CG GLU A 30 16.296 5.817 26.202 1.00108.13 C ATOM 385 CD GLU A 30 17.091 6.105 27.471 1.00240.52 C ATOM 386 OE1 GLU A 30 16.873 5.415 28.451 1.00422.56 O ATOM 387 OE2 GLU A 30 17.906 7.012 27.442 1.00410.81 O1- ATOM 0 H GLU A 30 16.808 3.837 24.191 1.00 13.52 H new ATOM 0 HA GLU A 30 17.438 3.517 27.013 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.906 4.319 25.495 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.072 4.368 27.239 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.956 5.845 25.335 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.542 6.589 26.053 1.00108.13 H new ATOM 394 N LYS A 31 15.866 1.643 27.732 1.00 11.96 N ATOM 395 CA LYS A 31 15.254 0.365 28.101 1.00 11.40 C ATOM 396 C LYS A 31 13.962 0.612 28.868 1.00 10.99 C ATOM 397 O LYS A 31 13.861 1.567 29.638 1.00 12.86 O ATOM 398 CB LYS A 31 16.218 -0.439 28.975 1.00 21.40 C ATOM 399 CG LYS A 31 17.479 -0.775 28.175 1.00 57.81 C ATOM 400 CD LYS A 31 18.440 -1.579 29.050 1.00115.52 C ATOM 401 CE LYS A 31 19.702 -1.911 28.253 1.00250.23 C ATOM 402 NZ LYS A 31 20.644 -2.685 29.111 1.00462.10 N1+ ATOM 0 H LYS A 31 16.128 2.227 28.526 1.00 11.96 H new ATOM 0 HA LYS A 31 15.034 -0.197 27.193 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.481 0.133 29.865 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.737 -1.356 29.316 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.216 -1.347 27.285 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.961 0.141 27.834 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.700 -1.008 29.942 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.959 -2.497 29.388 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.443 -2.489 27.366 1.00250.23 H new ATOM 0 HE3 LYS A 31 20.178 -0.994 27.908 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.502 -2.911 28.569 1.00462.10 H new ATOM 0 HZ2 LYS A 31 20.900 -2.118 29.944 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.188 -3.567 29.419 1.00462.10 H new ATOM 416 N THR A 32 12.971 -0.247 28.651 1.00 15.51 N ATOM 417 CA THR A 32 11.687 -0.099 29.326 1.00 22.44 C ATOM 418 C THR A 32 11.759 -0.646 30.748 1.00 26.60 C ATOM 419 O THR A 32 12.105 -1.807 30.964 1.00 57.43 O ATOM 420 CB THR A 32 10.597 -0.837 28.546 1.00 56.28 C ATOM 421 OG1 THR A 32 10.497 -0.288 27.240 1.00111.17 O ATOM 422 CG2 THR A 32 9.257 -0.685 29.270 1.00102.70 C ATOM 0 H THR A 32 13.031 -1.046 28.019 1.00 15.51 H new ATOM 0 HA THR A 32 11.444 0.963 29.372 1.00 22.44 H new ATOM 0 HB THR A 32 10.852 -1.894 28.477 1.00 56.28 H new ATOM 0 HG1 THR A 32 10.806 0.642 27.252 1.00111.17 H new ATOM 0 HG21 THR A 32 8.481 -1.211 28.714 1.00102.70 H new ATOM 0 HG22 THR A 32 9.335 -1.107 30.272 1.00102.70 H new ATOM 0 HG23 THR A 32 9.000 0.372 29.341 1.00102.70 H new ATOM 430 N THR A 33 11.423 0.204 31.715 1.00 22.47 N ATOM 431 CA THR A 33 11.444 -0.188 33.120 1.00 41.60 C ATOM 432 C THR A 33 10.458 0.630 33.907 1.00 38.03 C ATOM 433 O THR A 33 10.789 1.686 34.449 1.00 52.73 O ATOM 434 CB THR A 33 12.848 -0.018 33.706 1.00 63.25 C ATOM 435 OG1 THR A 33 13.322 1.290 33.424 1.00 96.20 O ATOM 436 CG2 THR A 33 13.795 -1.050 33.091 1.00121.65 C ATOM 0 H THR A 33 11.133 1.168 31.551 1.00 22.47 H new ATOM 0 HA THR A 33 11.163 -1.239 33.185 1.00 41.60 H new ATOM 0 HB THR A 33 12.809 -0.167 34.785 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.607 1.940 33.589 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.793 -0.924 33.512 1.00121.65 H new ATOM 0 HG22 THR A 33 13.432 -2.054 33.311 1.00121.65 H new ATOM 0 HG23 THR A 33 13.836 -0.908 32.011 1.00121.65 H new ATOM 444 N GLY A 34 9.242 0.121 33.979 1.00 40.93 N ATOM 445 CA GLY A 34 8.207 0.798 34.717 1.00 45.59 C ATOM 446 C GLY A 34 7.745 2.048 33.978 1.00 40.97 C ATOM 447 O GLY A 34 6.550 2.333 33.906 1.00 82.17 O ATOM 0 H GLY A 34 8.954 -0.752 33.537 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.362 0.126 34.867 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.577 1.070 35.705 1.00 45.59 H new ATOM 451 N ASN A 35 8.704 2.785 33.421 1.00 32.51 N ATOM 452 CA ASN A 35 8.405 4.007 32.670 1.00 33.20 C ATOM 453 C ASN A 35 9.197 4.028 31.368 1.00 23.17 C ATOM 454 O ASN A 35 10.364 3.638 31.335 1.00 27.01 O ATOM 455 CB ASN A 35 8.763 5.236 33.504 1.00 54.51 C ATOM 456 CG ASN A 35 7.955 5.243 34.797 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.757 4.959 34.783 1.00117.80 O ATOM 458 ND2 ASN A 35 8.543 5.551 35.921 1.00220.46 N ATOM 0 H ASN A 35 9.697 2.558 33.475 1.00 32.51 H new ATOM 0 HA ASN A 35 7.339 4.025 32.443 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.829 5.233 33.732 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.561 6.143 32.935 1.00 54.51 H new ATOM 0 HD21 ASN A 35 8.010 5.557 36.791 1.00220.46 H new ATOM 0 HD22 ASN A 35 9.536 5.786 35.930 1.00220.46 H new ATOM 465 N PHE A 36 8.555 4.477 30.295 1.00 35.72 N ATOM 466 CA PHE A 36 9.199 4.537 28.993 1.00 33.41 C ATOM 467 C PHE A 36 10.018 5.818 28.850 1.00 28.51 C ATOM 468 O PHE A 36 9.662 6.860 29.400 1.00 45.23 O ATOM 469 CB PHE A 36 8.129 4.485 27.907 1.00 67.53 C ATOM 470 CG PHE A 36 7.459 3.132 27.935 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.344 2.925 28.757 1.00106.51 C ATOM 472 CD2 PHE A 36 7.947 2.087 27.142 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.719 1.672 28.785 1.00134.48 C ATOM 474 CE2 PHE A 36 7.322 0.835 27.171 1.00134.27 C ATOM 475 CZ PHE A 36 6.208 0.627 27.992 1.00149.48 C ATOM 0 H PHE A 36 7.589 4.804 30.304 1.00 35.72 H new ATOM 0 HA PHE A 36 9.875 3.688 28.893 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.392 5.272 28.067 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.577 4.662 26.929 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.967 3.731 29.369 1.00106.51 H new ATOM 0 HD2 PHE A 36 8.806 2.247 26.507 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.859 1.512 29.419 1.00134.48 H new ATOM 0 HE2 PHE A 36 7.700 0.029 26.559 1.00134.27 H new ATOM 0 HZ PHE A 36 5.726 -0.339 28.014 1.00149.48 H new ATOM 485 N THR A 37 11.117 5.729 28.103 1.00 20.06 N ATOM 486 CA THR A 37 11.989 6.877 27.878 1.00 27.18 C ATOM 487 C THR A 37 12.604 6.796 26.486 1.00 41.87 C ATOM 488 O THR A 37 13.304 5.841 26.161 1.00169.86 O ATOM 489 CB THR A 37 13.101 6.904 28.929 1.00 26.52 C ATOM 490 OG1 THR A 37 13.857 5.703 28.847 1.00 81.95 O ATOM 491 CG2 THR A 37 12.485 7.026 30.324 1.00 75.69 C ATOM 0 H THR A 37 11.424 4.872 27.643 1.00 20.06 H new ATOM 0 HA THR A 37 11.398 7.789 27.958 1.00 27.18 H new ATOM 0 HB THR A 37 13.753 7.758 28.746 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.811 5.920 28.796 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.278 7.045 31.072 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.905 7.947 30.386 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.832 6.173 30.509 1.00 75.69 H new ATOM 499 N GLU A 38 12.326 7.801 25.670 1.00 26.53 N ATOM 500 CA GLU A 38 12.846 7.837 24.305 1.00 30.29 C ATOM 501 C GLU A 38 14.336 8.173 24.292 1.00 25.39 C ATOM 502 O GLU A 38 14.860 8.759 25.239 1.00 51.60 O ATOM 503 CB GLU A 38 12.080 8.877 23.484 1.00 54.82 C ATOM 504 CG GLU A 38 10.635 8.409 23.290 1.00165.84 C ATOM 505 CD GLU A 38 9.837 9.475 22.548 1.00292.92 C ATOM 506 OE1 GLU A 38 10.361 10.561 22.367 1.00414.19 O ATOM 507 OE2 GLU A 38 8.712 9.191 22.173 1.00537.65 O1- ATOM 0 H GLU A 38 11.746 8.601 25.924 1.00 26.53 H new ATOM 0 HA GLU A 38 12.711 6.849 23.865 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.096 9.841 23.992 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.561 9.018 22.516 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.619 7.475 22.729 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.176 8.208 24.258 1.00165.84 H new ATOM 514 N CYS A 39 15.008 7.801 23.205 1.00 15.84 N ATOM 515 CA CYS A 39 16.436 8.067 23.062 1.00 14.30 C ATOM 516 C CYS A 39 16.686 9.579 23.002 1.00 22.31 C ATOM 517 O CYS A 39 15.830 10.325 22.526 1.00 32.92 O ATOM 518 CB CYS A 39 16.953 7.403 21.782 1.00 18.08 C ATOM 519 SG CYS A 39 15.942 7.935 20.377 1.00 17.41 S ATOM 0 H CYS A 39 14.587 7.316 22.413 1.00 15.84 H new ATOM 0 HA CYS A 39 16.965 7.657 23.922 1.00 14.30 H new ATOM 0 HB2 CYS A 39 17.996 7.672 21.616 1.00 18.08 H new ATOM 0 HB3 CYS A 39 16.915 6.318 21.881 1.00 18.08 H new ATOM 524 N PRO A 40 17.822 10.052 23.467 1.00 27.27 N ATOM 525 CA PRO A 40 18.142 11.509 23.446 1.00 47.66 C ATOM 526 C PRO A 40 18.523 11.992 22.049 1.00 71.54 C ATOM 527 O PRO A 40 19.250 11.315 21.321 1.00 87.70 O ATOM 528 CB PRO A 40 19.320 11.625 24.418 1.00 53.85 C ATOM 529 CG PRO A 40 20.022 10.312 24.308 1.00 46.04 C ATOM 530 CD PRO A 40 18.926 9.270 24.055 1.00 25.70 C ATOM 0 HA PRO A 40 17.290 12.128 23.728 1.00 47.66 H new ATOM 0 HB2 PRO A 40 19.978 12.451 24.148 1.00 53.85 H new ATOM 0 HB3 PRO A 40 18.978 11.809 25.437 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.746 10.323 23.493 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.573 10.086 25.221 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.267 8.488 23.377 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.620 8.779 24.979 1.00 25.70 H new ATOM 538 N GLY A 41 18.034 13.169 21.691 1.00105.24 N ATOM 539 CA GLY A 41 18.329 13.748 20.386 1.00147.55 C ATOM 540 C GLY A 41 19.821 14.022 20.242 1.00161.74 C ATOM 541 O GLY A 41 20.408 13.802 19.183 1.00244.37 O ATOM 0 H GLY A 41 17.432 13.742 22.283 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.002 13.069 19.599 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.770 14.675 20.260 1.00147.55 H new ATOM 545 N LEU A 42 20.429 14.507 21.324 1.00162.48 N ATOM 546 CA LEU A 42 21.860 14.821 21.336 1.00191.48 C ATOM 547 C LEU A 42 22.600 13.875 22.275 1.00166.66 C ATOM 548 O LEU A 42 22.069 13.469 23.309 1.00251.38 O ATOM 549 CB LEU A 42 22.072 16.263 21.804 1.00307.99 C ATOM 550 CG LEU A 42 21.275 17.226 20.917 1.00452.28 C ATOM 551 CD1 LEU A 42 21.449 18.654 21.442 1.00681.24 C ATOM 552 CD2 LEU A 42 21.777 17.145 19.465 1.00527.46 C ATOM 0 H LEU A 42 19.953 14.692 22.207 1.00162.48 H new ATOM 0 HA LEU A 42 22.250 14.702 20.325 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.757 16.367 22.842 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.132 16.514 21.766 1.00307.99 H new ATOM 0 HG LEU A 42 20.221 16.950 20.941 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.884 19.344 20.815 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.082 18.712 22.467 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.505 18.924 21.419 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.204 17.833 18.843 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.832 17.416 19.429 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.651 16.128 19.093 1.00527.46 H new