USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 293 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 1 GLY N :NH3+ -147:sc= -3.28 (180deg=-5.24!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0523 K(o=-0.052,f=-1.9!) USER MOD Single : A 18 THR OG1 : rot 19:sc= -2.48! USER MOD Single : A 24 MET CE :methyl -122:sc= -0.0149 (180deg=-0.317) USER MOD Single : A 26 THR OG1 : rot -150:sc= -0.0484 USER MOD Single : A 28 SER OG : rot 170:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.0516 (180deg=-0.455) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 33 THR OG1 : rot 55:sc= 0.369 USER MOD Single : A 35 ASN : amide:sc= -3.1! C(o=-3.1!,f=-4.4!) USER MOD Single : A 37 THR OG1 : rot 29:sc= 0.474 USER MOD Single : A 43 THR OG1 : rot -170:sc= -0.596 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.106 -2.123 20.562 1.00999.99 N ATOM 2 CA GLY A 1 25.055 -2.779 19.732 1.00999.99 C ATOM 3 C GLY A 1 24.440 -1.755 18.786 1.00999.99 C ATOM 4 O GLY A 1 23.801 -0.797 19.222 1.00999.99 O ATOM 0 H1 GLY A 1 26.864 -2.806 20.765 1.00999.99 H new ATOM 0 H2 GLY A 1 26.501 -1.312 20.045 1.00999.99 H new ATOM 0 H3 GLY A 1 25.688 -1.794 21.455 1.00999.99 H new ATOM 0 HA2 GLY A 1 25.487 -3.602 19.163 1.00999.99 H new ATOM 0 HA3 GLY A 1 24.284 -3.206 20.374 1.00999.99 H new ATOM 10 N LEU A 2 24.636 -1.963 17.488 1.00999.99 N ATOM 11 CA LEU A 2 24.094 -1.049 16.489 1.00895.59 C ATOM 12 C LEU A 2 22.574 -1.161 16.441 1.00532.27 C ATOM 13 O LEU A 2 22.014 -2.230 16.681 1.00625.21 O ATOM 14 CB LEU A 2 24.675 -1.379 15.111 1.00999.99 C ATOM 15 CG LEU A 2 26.207 -1.296 15.154 1.00999.99 C ATOM 16 CD1 LEU A 2 26.770 -1.710 13.791 1.00999.99 C ATOM 17 CD2 LEU A 2 26.650 0.143 15.481 1.00999.99 C ATOM 0 H LEU A 2 25.161 -2.749 17.106 1.00999.99 H new ATOM 0 HA LEU A 2 24.368 -0.030 16.763 1.00895.59 H new ATOM 0 HB2 LEU A 2 24.365 -2.379 14.806 1.00999.99 H new ATOM 0 HB3 LEU A 2 24.286 -0.684 14.367 1.00999.99 H new ATOM 0 HG LEU A 2 26.583 -1.965 15.928 1.00999.99 H new ATOM 0 HD11 LEU A 2 27.858 -1.653 13.814 1.00999.99 H new ATOM 0 HD12 LEU A 2 26.465 -2.732 13.566 1.00999.99 H new ATOM 0 HD13 LEU A 2 26.388 -1.040 13.021 1.00999.99 H new ATOM 0 HD21 LEU A 2 27.739 0.191 15.509 1.00999.99 H new ATOM 0 HD22 LEU A 2 26.277 0.822 14.714 1.00999.99 H new ATOM 0 HD23 LEU A 2 26.249 0.436 16.451 1.00999.99 H new ATOM 29 N CYS A 3 21.911 -0.050 16.135 1.00271.28 N ATOM 30 CA CYS A 3 20.453 -0.036 16.066 1.00104.50 C ATOM 31 C CYS A 3 19.974 -0.574 14.721 1.00 90.98 C ATOM 32 O CYS A 3 20.199 0.042 13.679 1.00207.28 O ATOM 33 CB CYS A 3 19.932 1.391 16.250 1.00 37.83 C ATOM 34 SG CYS A 3 20.461 2.028 17.860 1.00 81.56 S ATOM 0 H CYS A 3 22.355 0.846 15.932 1.00271.28 H new ATOM 0 HA CYS A 3 20.069 -0.673 16.863 1.00104.50 H new ATOM 0 HB2 CYS A 3 20.308 2.032 15.453 1.00 37.83 H new ATOM 0 HB3 CYS A 3 18.844 1.403 16.182 1.00 37.83 H new ATOM 39 N SER A 4 19.302 -1.720 14.754 1.00 85.31 N ATOM 40 CA SER A 4 18.784 -2.326 13.532 1.00 92.94 C ATOM 41 C SER A 4 17.772 -1.396 12.890 1.00 67.37 C ATOM 42 O SER A 4 17.745 -1.218 11.673 1.00102.28 O ATOM 43 CB SER A 4 18.084 -3.642 13.855 1.00123.83 C ATOM 44 OG SER A 4 17.707 -4.281 12.642 1.00178.89 O ATOM 0 H SER A 4 19.104 -2.245 15.606 1.00 85.31 H new ATOM 0 HA SER A 4 19.619 -2.505 12.854 1.00 92.94 H new ATOM 0 HB2 SER A 4 18.747 -4.289 14.430 1.00123.83 H new ATOM 0 HB3 SER A 4 17.204 -3.458 14.472 1.00123.83 H new ATOM 0 HG SER A 4 17.258 -5.128 12.844 1.00178.89 H new ATOM 50 N GLU A 5 16.923 -0.824 13.737 1.00 41.67 N ATOM 51 CA GLU A 5 15.871 0.078 13.290 1.00 41.21 C ATOM 52 C GLU A 5 15.693 1.218 14.287 1.00 41.92 C ATOM 53 O GLU A 5 16.563 1.460 15.125 1.00 74.72 O ATOM 54 CB GLU A 5 14.568 -0.702 13.150 1.00 49.24 C ATOM 55 CG GLU A 5 14.237 -1.365 14.481 1.00 55.48 C ATOM 56 CD GLU A 5 13.081 -2.345 14.307 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.705 -2.967 15.286 1.00206.49 O ATOM 58 OE2 GLU A 5 12.590 -2.460 13.194 1.00197.24 O1- ATOM 0 H GLU A 5 16.945 -0.972 14.746 1.00 41.67 H new ATOM 0 HA GLU A 5 16.147 0.504 12.325 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.760 -0.034 12.852 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.663 -1.456 12.368 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.113 -1.889 14.863 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.973 -0.607 15.218 1.00 55.48 H new ATOM 65 N ASN A 6 14.568 1.917 14.197 1.00 50.73 N ATOM 66 CA ASN A 6 14.303 3.029 15.102 1.00 71.04 C ATOM 67 C ASN A 6 14.282 2.544 16.548 1.00 65.17 C ATOM 68 O ASN A 6 14.785 3.218 17.447 1.00 94.86 O ATOM 69 CB ASN A 6 12.961 3.675 14.759 1.00 94.83 C ATOM 70 CG ASN A 6 13.072 4.444 13.446 1.00160.94 C ATOM 71 OD1 ASN A 6 14.175 4.794 13.024 1.00219.73 O ATOM 72 ND2 ASN A 6 11.990 4.730 12.774 1.00244.88 N ATOM 0 H ASN A 6 13.832 1.737 13.515 1.00 50.73 H new ATOM 0 HA ASN A 6 15.098 3.766 14.987 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.190 2.909 14.677 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.657 4.349 15.560 1.00 94.83 H new ATOM 0 HD21 ASN A 6 12.056 5.245 11.896 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.078 4.438 13.127 1.00244.88 H new ATOM 79 N GLY A 7 13.699 1.365 16.763 1.00 51.80 N ATOM 80 CA GLY A 7 13.614 0.779 18.105 1.00 71.47 C ATOM 81 C GLY A 7 14.209 -0.622 18.121 1.00 41.04 C ATOM 82 O GLY A 7 13.501 -1.607 18.333 1.00 44.54 O ATOM 0 H GLY A 7 13.279 0.796 16.028 1.00 51.80 H new ATOM 0 HA2 GLY A 7 14.143 1.412 18.817 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.573 0.741 18.425 1.00 71.47 H new ATOM 86 N ASP A 8 15.511 -0.700 17.895 1.00 27.00 N ATOM 87 CA ASP A 8 16.201 -1.986 17.883 1.00 14.15 C ATOM 88 C ASP A 8 16.082 -2.671 19.239 1.00 9.37 C ATOM 89 O ASP A 8 15.853 -3.878 19.319 1.00 14.61 O ATOM 90 CB ASP A 8 17.675 -1.794 17.532 1.00 15.06 C ATOM 91 CG ASP A 8 18.359 -3.150 17.391 1.00 21.22 C ATOM 92 OD1 ASP A 8 17.733 -4.144 17.719 1.00119.56 O ATOM 93 OD2 ASP A 8 19.500 -3.174 16.959 1.00133.27 O1- ATOM 0 H ASP A 8 16.111 0.106 17.718 1.00 27.00 H new ATOM 0 HA ASP A 8 15.733 -2.616 17.127 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.766 -1.233 16.602 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.168 -1.207 18.307 1.00 15.06 H new ATOM 98 N CYS A 9 16.235 -1.893 20.303 1.00 5.93 N ATOM 99 CA CYS A 9 16.136 -2.438 21.651 1.00 7.54 C ATOM 100 C CYS A 9 14.748 -3.024 21.873 1.00 14.60 C ATOM 101 O CYS A 9 14.595 -4.107 22.440 1.00 25.78 O ATOM 102 CB CYS A 9 16.399 -1.346 22.677 1.00 6.63 C ATOM 103 SG CYS A 9 18.144 -0.903 22.610 1.00 10.91 S ATOM 0 H CYS A 9 16.426 -0.892 20.260 1.00 5.93 H new ATOM 0 HA CYS A 9 16.882 -3.224 21.767 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.779 -0.474 22.469 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.135 -1.694 23.676 1.00 6.63 H new ATOM 108 N ALA A 10 13.742 -2.295 21.405 1.00 16.26 N ATOM 109 CA ALA A 10 12.355 -2.725 21.525 1.00 32.04 C ATOM 110 C ALA A 10 11.467 -1.861 20.629 1.00 45.47 C ATOM 111 O ALA A 10 11.885 -0.798 20.173 1.00119.04 O ATOM 112 CB ALA A 10 11.889 -2.635 22.989 1.00 30.10 C ATOM 0 H ALA A 10 13.863 -1.397 20.936 1.00 16.26 H new ATOM 0 HA ALA A 10 12.278 -3.764 21.205 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.851 -2.960 23.061 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.514 -3.277 23.610 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.972 -1.604 23.334 1.00 30.10 H new ATOM 118 N ALA A 11 10.250 -2.325 20.374 1.00 30.62 N ATOM 119 CA ALA A 11 9.326 -1.584 19.522 1.00 35.24 C ATOM 120 C ALA A 11 9.016 -0.207 20.111 1.00 22.78 C ATOM 121 O ALA A 11 8.939 0.783 19.383 1.00 53.33 O ATOM 122 CB ALA A 11 8.027 -2.372 19.356 1.00 60.49 C ATOM 0 H ALA A 11 9.881 -3.203 20.741 1.00 30.62 H new ATOM 0 HA ALA A 11 9.800 -1.445 18.550 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.341 -1.813 18.719 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.243 -3.337 18.898 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.569 -2.528 20.333 1.00 60.49 H new ATOM 128 N ASP A 12 8.828 -0.152 21.427 1.00 18.98 N ATOM 129 CA ASP A 12 8.514 1.111 22.097 1.00 31.05 C ATOM 130 C ASP A 12 9.783 1.880 22.461 1.00 22.98 C ATOM 131 O ASP A 12 9.775 3.110 22.523 1.00 37.14 O ATOM 132 CB ASP A 12 7.709 0.833 23.369 1.00 48.35 C ATOM 133 CG ASP A 12 6.329 0.299 23.004 1.00104.83 C ATOM 134 OD1 ASP A 12 5.678 -0.252 23.878 1.00258.73 O ATOM 135 OD2 ASP A 12 5.942 0.449 21.857 1.00213.46 O1- ATOM 0 H ASP A 12 8.887 -0.959 22.048 1.00 18.98 H new ATOM 0 HA ASP A 12 7.929 1.721 21.408 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.235 0.110 23.992 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.611 1.747 23.955 1.00 48.35 H new ATOM 140 N GLU A 13 10.866 1.155 22.709 1.00 17.60 N ATOM 141 CA GLU A 13 12.131 1.784 23.077 1.00 12.01 C ATOM 142 C GLU A 13 12.790 2.440 21.865 1.00 10.07 C ATOM 143 O GLU A 13 12.484 2.100 20.722 1.00 12.81 O ATOM 144 CB GLU A 13 13.068 0.741 23.680 1.00 11.74 C ATOM 145 CG GLU A 13 12.469 0.236 24.996 1.00 13.49 C ATOM 146 CD GLU A 13 13.201 -1.017 25.464 1.00142.36 C ATOM 147 OE1 GLU A 13 12.770 -1.598 26.446 1.00339.06 O ATOM 148 OE2 GLU A 13 14.179 -1.377 24.835 1.00335.28 O1- ATOM 0 H GLU A 13 10.896 0.136 22.663 1.00 17.60 H new ATOM 0 HA GLU A 13 11.928 2.561 23.815 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.205 -0.088 22.986 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.052 1.176 23.856 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.540 1.013 25.757 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.410 0.018 24.861 1.00 13.49 H new ATOM 155 N CYS A 14 13.691 3.387 22.127 1.00 9.12 N ATOM 156 CA CYS A 14 14.395 4.100 21.057 1.00 10.69 C ATOM 157 C CYS A 14 15.810 3.563 20.908 1.00 9.56 C ATOM 158 O CYS A 14 16.411 3.112 21.879 1.00 13.62 O ATOM 159 CB CYS A 14 14.461 5.593 21.381 1.00 13.96 C ATOM 160 SG CYS A 14 15.308 6.465 20.036 1.00 42.96 S ATOM 0 H CYS A 14 13.951 3.679 23.069 1.00 9.12 H new ATOM 0 HA CYS A 14 13.850 3.949 20.125 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.455 5.993 21.512 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.991 5.749 22.321 1.00 13.96 H new ATOM 165 N CYS A 15 16.339 3.627 19.691 1.00 9.60 N ATOM 166 CA CYS A 15 17.694 3.158 19.427 1.00 9.28 C ATOM 167 C CYS A 15 18.292 3.976 18.296 1.00 9.92 C ATOM 168 O CYS A 15 17.712 4.072 17.215 1.00 13.31 O ATOM 169 CB CYS A 15 17.681 1.674 19.043 1.00 12.90 C ATOM 170 SG CYS A 15 19.354 0.995 19.197 1.00 39.11 S ATOM 0 H CYS A 15 15.852 3.998 18.875 1.00 9.60 H new ATOM 0 HA CYS A 15 18.296 3.277 20.328 1.00 9.28 H new ATOM 0 HB2 CYS A 15 16.994 1.126 19.688 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.321 1.555 18.021 1.00 12.90 H new ATOM 175 N VAL A 16 19.448 4.577 18.551 1.00 9.56 N ATOM 176 CA VAL A 16 20.106 5.400 17.542 1.00 11.99 C ATOM 177 C VAL A 16 21.619 5.280 17.663 1.00 7.73 C ATOM 178 O VAL A 16 22.177 5.380 18.755 1.00 8.83 O ATOM 179 CB VAL A 16 19.672 6.855 17.719 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.055 7.341 19.119 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.359 7.721 16.668 1.00115.21 C ATOM 0 H VAL A 16 19.946 4.512 19.439 1.00 9.56 H new ATOM 0 HA VAL A 16 19.816 5.054 16.550 1.00 11.99 H new ATOM 0 HB VAL A 16 18.591 6.928 17.598 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.744 8.379 19.242 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.559 6.723 19.867 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.135 7.268 19.247 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.050 8.759 16.793 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.440 7.647 16.786 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.078 7.377 15.673 1.00115.21 H new ATOM 191 N ASP A 17 22.278 5.053 16.528 1.00 14.34 N ATOM 192 CA ASP A 17 23.733 4.910 16.506 1.00 11.90 C ATOM 193 C ASP A 17 24.401 6.236 16.159 1.00 13.15 C ATOM 194 O ASP A 17 24.165 6.801 15.093 1.00 25.96 O ATOM 195 CB ASP A 17 24.131 3.858 15.470 1.00 20.80 C ATOM 196 CG ASP A 17 23.724 2.469 15.953 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.419 2.337 17.127 1.00135.42 O ATOM 198 OD2 ASP A 17 23.722 1.559 15.140 1.00114.17 O1- ATOM 0 H ASP A 17 21.830 4.964 15.616 1.00 14.34 H new ATOM 0 HA ASP A 17 24.063 4.599 17.497 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.651 4.075 14.516 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.207 3.892 15.300 1.00 20.80 H new ATOM 203 N THR A 18 25.248 6.716 17.066 1.00 11.55 N ATOM 204 CA THR A 18 25.971 7.972 16.857 1.00 17.10 C ATOM 205 C THR A 18 27.424 7.683 16.510 1.00 10.63 C ATOM 206 O THR A 18 27.905 6.572 16.714 1.00 6.49 O ATOM 207 CB THR A 18 25.921 8.829 18.123 1.00 28.52 C ATOM 208 OG1 THR A 18 26.364 8.058 19.228 1.00 26.49 O ATOM 209 CG2 THR A 18 24.495 9.316 18.373 1.00 45.38 C ATOM 0 H THR A 18 25.452 6.256 17.953 1.00 11.55 H new ATOM 0 HA THR A 18 25.497 8.511 16.036 1.00 17.10 H new ATOM 0 HB THR A 18 26.570 9.695 17.996 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.869 7.283 18.905 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.472 9.925 19.277 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.160 9.913 17.525 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.834 8.458 18.496 1.00 45.38 H new ATOM 217 N VAL A 19 28.113 8.699 16.004 1.00 16.32 N ATOM 218 CA VAL A 19 29.506 8.577 15.644 1.00 13.34 C ATOM 219 C VAL A 19 29.973 9.872 15.013 1.00 25.88 C ATOM 220 O VAL A 19 29.468 10.308 13.978 1.00 42.11 O ATOM 221 CB VAL A 19 29.752 7.417 14.681 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.784 7.497 13.496 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.198 7.493 14.169 1.00 20.67 C ATOM 0 H VAL A 19 27.717 9.624 15.835 1.00 16.32 H new ATOM 0 HA VAL A 19 30.071 8.372 16.553 1.00 13.34 H new ATOM 0 HB VAL A 19 29.589 6.474 15.203 1.00 15.48 H new ATOM 0 HG11 VAL A 19 28.970 6.665 12.817 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.758 7.446 13.860 1.00 29.06 H new ATOM 0 HG13 VAL A 19 28.934 8.438 12.966 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.384 6.669 13.480 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.351 8.440 13.651 1.00 20.67 H new ATOM 0 HG23 VAL A 19 31.886 7.424 15.011 1.00 20.67 H new ATOM 233 N PHE A 20 30.932 10.473 15.666 1.00 24.58 N ATOM 234 CA PHE A 20 31.503 11.734 15.226 1.00 40.34 C ATOM 235 C PHE A 20 32.798 11.503 14.455 1.00 40.37 C ATOM 236 O PHE A 20 32.896 11.848 13.278 1.00 66.02 O ATOM 237 CB PHE A 20 31.767 12.634 16.450 1.00 48.79 C ATOM 238 CG PHE A 20 32.031 11.799 17.697 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.015 10.997 18.255 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.291 11.844 18.309 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.270 10.249 19.408 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.541 11.091 19.462 1.00 45.84 C ATOM 243 CZ PHE A 20 32.531 10.294 20.011 1.00 40.81 C ATOM 0 H PHE A 20 31.346 10.106 16.523 1.00 24.58 H new ATOM 0 HA PHE A 20 30.795 12.226 14.559 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.623 13.280 16.253 1.00 48.79 H new ATOM 0 HB3 PHE A 20 30.909 13.285 16.619 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.040 10.960 17.792 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.071 12.462 17.890 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.491 9.635 19.834 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.515 11.125 19.928 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.725 9.713 20.901 1.00 40.81 H new ATOM 253 N GLU A 21 33.798 10.950 15.134 1.00 41.31 N ATOM 254 CA GLU A 21 35.089 10.714 14.527 1.00 56.16 C ATOM 255 C GLU A 21 35.366 9.225 14.369 1.00 58.61 C ATOM 256 O GLU A 21 34.495 8.388 14.606 1.00201.19 O ATOM 257 CB GLU A 21 36.123 11.349 15.428 1.00 57.37 C ATOM 258 CG GLU A 21 36.150 10.617 16.765 1.00193.56 C ATOM 259 CD GLU A 21 36.983 11.401 17.774 1.00304.62 C ATOM 260 OE1 GLU A 21 37.593 12.379 17.375 1.00451.81 O ATOM 261 OE2 GLU A 21 36.996 11.015 18.930 1.00442.88 O1- ATOM 0 H GLU A 21 33.731 10.658 16.109 1.00 41.31 H new ATOM 0 HA GLU A 21 35.118 11.146 13.527 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.106 11.307 14.958 1.00 57.37 H new ATOM 0 HB3 GLU A 21 35.889 12.402 15.583 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.134 10.491 17.140 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.568 9.619 16.634 1.00193.56 H new ATOM 268 N GLY A 22 36.587 8.908 13.953 1.00 86.70 N ATOM 269 CA GLY A 22 36.989 7.514 13.742 1.00104.66 C ATOM 270 C GLY A 22 37.678 6.927 14.972 1.00 71.50 C ATOM 271 O GLY A 22 37.891 5.717 15.052 1.00 89.87 O ATOM 0 H GLY A 22 37.317 9.592 13.754 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.111 6.916 13.498 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.662 7.456 12.887 1.00104.66 H new ATOM 275 N ASP A 23 38.033 7.783 15.923 1.00 44.68 N ATOM 276 CA ASP A 23 38.706 7.323 17.134 1.00 43.33 C ATOM 277 C ASP A 23 37.827 6.350 17.913 1.00 37.55 C ATOM 278 O ASP A 23 38.313 5.362 18.460 1.00 61.37 O ATOM 279 CB ASP A 23 39.056 8.513 18.031 1.00 40.74 C ATOM 280 CG ASP A 23 40.172 9.335 17.397 1.00141.86 C ATOM 281 OD1 ASP A 23 40.791 8.841 16.468 1.00328.18 O ATOM 282 OD2 ASP A 23 40.392 10.448 17.848 1.00304.58 O1- ATOM 0 H ASP A 23 37.869 8.789 15.882 1.00 44.68 H new ATOM 0 HA ASP A 23 39.619 6.810 16.832 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.175 9.137 18.182 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.368 8.159 19.014 1.00 40.74 H new ATOM 287 N MET A 24 36.531 6.641 17.963 1.00 23.24 N ATOM 288 CA MET A 24 35.594 5.785 18.685 1.00 32.50 C ATOM 289 C MET A 24 34.170 5.978 18.174 1.00 25.13 C ATOM 290 O MET A 24 33.886 6.917 17.432 1.00 54.40 O ATOM 291 CB MET A 24 35.651 6.102 20.183 1.00 47.36 C ATOM 292 CG MET A 24 35.217 7.552 20.422 1.00151.73 C ATOM 293 SD MET A 24 35.420 7.969 22.175 1.00209.23 S ATOM 294 CE MET A 24 37.217 8.208 22.178 1.00243.29 C ATOM 0 H MET A 24 36.108 7.455 17.517 1.00 23.24 H new ATOM 0 HA MET A 24 35.882 4.747 18.518 1.00 32.50 H new ATOM 0 HB2 MET A 24 35.000 5.422 20.733 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.663 5.949 20.559 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.812 8.226 19.806 1.00151.73 H new ATOM 0 HG3 MET A 24 34.177 7.684 20.125 1.00151.73 H new ATOM 0 HE1 MET A 24 37.673 7.529 22.898 1.00243.29 H new ATOM 0 HE2 MET A 24 37.613 8.002 21.184 1.00243.29 H new ATOM 0 HE3 MET A 24 37.447 9.237 22.454 1.00243.29 H new ATOM 304 N VAL A 25 33.275 5.077 18.583 1.00 22.44 N ATOM 305 CA VAL A 25 31.869 5.136 18.175 1.00 15.37 C ATOM 306 C VAL A 25 30.960 5.172 19.398 1.00 17.47 C ATOM 307 O VAL A 25 31.271 4.590 20.438 1.00 29.52 O ATOM 308 CB VAL A 25 31.513 3.925 17.306 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.000 3.922 17.019 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.291 4.011 15.989 1.00 55.25 C ATOM 0 H VAL A 25 33.499 4.295 19.198 1.00 22.44 H new ATOM 0 HA VAL A 25 31.721 6.047 17.595 1.00 15.37 H new ATOM 0 HB VAL A 25 31.777 3.005 17.828 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.749 3.060 16.401 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.451 3.867 17.959 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.728 4.837 16.493 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.044 3.153 15.364 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.023 4.930 15.467 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.361 4.012 16.198 1.00 55.25 H new ATOM 320 N THR A 26 29.840 5.879 19.265 1.00 13.60 N ATOM 321 CA THR A 26 28.878 6.027 20.356 1.00 21.19 C ATOM 322 C THR A 26 27.479 5.594 19.922 1.00 16.55 C ATOM 323 O THR A 26 27.063 5.839 18.790 1.00 11.43 O ATOM 324 CB THR A 26 28.851 7.491 20.784 1.00 27.07 C ATOM 325 OG1 THR A 26 30.134 7.851 21.277 1.00 34.75 O ATOM 326 CG2 THR A 26 27.805 7.698 21.880 1.00 44.39 C ATOM 0 H THR A 26 29.575 6.362 18.406 1.00 13.60 H new ATOM 0 HA THR A 26 29.183 5.390 21.186 1.00 21.19 H new ATOM 0 HB THR A 26 28.592 8.115 19.928 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.039 8.551 21.957 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.794 8.746 22.179 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.822 7.418 21.502 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.053 7.078 22.741 1.00 44.39 H new ATOM 334 N ARG A 27 26.755 4.947 20.838 1.00 22.38 N ATOM 335 CA ARG A 27 25.395 4.479 20.557 1.00 20.21 C ATOM 336 C ARG A 27 24.482 4.764 21.748 1.00 16.96 C ATOM 337 O ARG A 27 24.948 4.876 22.881 1.00 20.06 O ATOM 338 CB ARG A 27 25.415 2.974 20.271 1.00 22.14 C ATOM 339 CG ARG A 27 25.853 2.215 21.527 1.00124.30 C ATOM 340 CD ARG A 27 26.068 0.741 21.184 1.00109.38 C ATOM 341 NE ARG A 27 26.423 -0.010 22.383 1.00227.73 N ATOM 342 CZ ARG A 27 27.670 -0.020 22.846 1.00426.12 C ATOM 343 NH1 ARG A 27 27.960 -0.700 23.921 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 28.602 0.650 22.226 1.00581.78 N ATOM 0 H ARG A 27 27.087 4.735 21.779 1.00 22.38 H new ATOM 0 HA ARG A 27 25.013 5.009 19.684 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.425 2.640 19.959 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.097 2.760 19.448 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.773 2.645 21.922 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.096 2.311 22.305 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.161 0.327 20.742 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.858 0.645 20.439 1.00109.38 H new ATOM 0 HE ARG A 27 25.702 -0.537 22.875 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.231 -1.223 24.406 1.00767.09 H new ATOM 0 HH12 ARG A 27 28.916 -0.708 24.277 1.00767.09 H new ATOM 0 HH21 ARG A 27 28.375 1.182 21.386 1.00581.78 H new ATOM 0 HH22 ARG A 27 29.558 0.642 22.581 1.00581.78 H new ATOM 358 N SER A 28 23.178 4.889 21.486 1.00 14.60 N ATOM 359 CA SER A 28 22.207 5.171 22.549 1.00 14.92 C ATOM 360 C SER A 28 20.984 4.265 22.427 1.00 12.12 C ATOM 361 O SER A 28 20.609 3.850 21.331 1.00 13.41 O ATOM 362 CB SER A 28 21.767 6.633 22.474 1.00 23.26 C ATOM 363 OG SER A 28 22.893 7.474 22.687 1.00146.32 O ATOM 0 H SER A 28 22.772 4.800 20.555 1.00 14.60 H new ATOM 0 HA SER A 28 22.687 4.979 23.509 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.322 6.841 21.501 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.002 6.833 23.224 1.00 23.26 H new ATOM 0 HG SER A 28 22.652 8.401 22.482 1.00146.32 H new ATOM 369 N CYS A 29 20.365 3.972 23.568 1.00 10.48 N ATOM 370 CA CYS A 29 19.178 3.123 23.604 1.00 9.97 C ATOM 371 C CYS A 29 18.653 3.054 25.038 1.00 11.60 C ATOM 372 O CYS A 29 19.411 2.776 25.968 1.00 15.64 O ATOM 373 CB CYS A 29 19.513 1.707 23.081 1.00 9.52 C ATOM 374 SG CYS A 29 18.115 1.053 22.150 1.00 10.40 S ATOM 0 H CYS A 29 20.667 4.311 24.481 1.00 10.48 H new ATOM 0 HA CYS A 29 18.409 3.548 22.959 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.399 1.744 22.447 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.746 1.047 23.916 1.00 9.52 H new ATOM 379 N GLU A 30 17.360 3.329 25.222 1.00 13.52 N ATOM 380 CA GLU A 30 16.760 3.311 26.561 1.00 17.41 C ATOM 381 C GLU A 30 15.854 2.100 26.746 1.00 10.81 C ATOM 382 O GLU A 30 14.993 1.822 25.914 1.00 23.22 O ATOM 383 CB GLU A 30 15.951 4.590 26.770 1.00 37.83 C ATOM 384 CG GLU A 30 16.884 5.798 26.673 1.00108.13 C ATOM 385 CD GLU A 30 16.094 7.085 26.879 1.00240.52 C ATOM 386 OE1 GLU A 30 14.895 6.994 27.088 1.00422.56 O ATOM 387 OE2 GLU A 30 16.698 8.144 26.825 1.00410.81 O1- ATOM 0 H GLU A 30 16.712 3.565 24.470 1.00 13.52 H new ATOM 0 HA GLU A 30 17.563 3.250 27.296 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.163 4.663 26.020 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.463 4.570 27.744 1.00 37.83 H new ATOM 0 HG2 GLU A 30 17.671 5.721 27.423 1.00108.13 H new ATOM 0 HG3 GLU A 30 17.372 5.813 25.699 1.00108.13 H new ATOM 394 N LYS A 31 16.053 1.388 27.852 1.00 11.96 N ATOM 395 CA LYS A 31 15.249 0.206 28.153 1.00 11.40 C ATOM 396 C LYS A 31 13.976 0.602 28.895 1.00 10.99 C ATOM 397 O LYS A 31 13.956 1.590 29.629 1.00 12.86 O ATOM 398 CB LYS A 31 16.059 -0.768 29.011 1.00 21.40 C ATOM 399 CG LYS A 31 17.263 -1.271 28.213 1.00 57.81 C ATOM 400 CD LYS A 31 18.075 -2.244 29.069 1.00115.52 C ATOM 401 CE LYS A 31 19.301 -2.715 28.283 1.00250.23 C ATOM 402 NZ LYS A 31 18.856 -3.466 27.075 1.00462.10 N1+ ATOM 0 H LYS A 31 16.761 1.607 28.553 1.00 11.96 H new ATOM 0 HA LYS A 31 14.975 -0.276 27.215 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.394 -0.274 29.923 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.434 -1.608 29.315 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.927 -1.766 27.302 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.887 -0.431 27.908 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.387 -1.758 29.994 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.460 -3.099 29.350 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.909 -1.859 27.989 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.927 -3.350 28.910 1.00250.23 H new ATOM 0 HZ1 LYS A 31 19.645 -4.038 26.711 1.00462.10 H new ATOM 0 HZ2 LYS A 31 18.063 -4.091 27.327 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.548 -2.795 26.343 1.00462.10 H new ATOM 416 N THR A 32 12.915 -0.178 28.701 1.00 15.51 N ATOM 417 CA THR A 32 11.635 0.092 29.356 1.00 22.44 C ATOM 418 C THR A 32 11.509 -0.727 30.637 1.00 26.60 C ATOM 419 O THR A 32 11.599 -1.954 30.611 1.00 57.43 O ATOM 420 CB THR A 32 10.484 -0.264 28.412 1.00 56.28 C ATOM 421 OG1 THR A 32 10.569 0.538 27.242 1.00111.17 O ATOM 422 CG2 THR A 32 9.149 -0.010 29.112 1.00102.70 C ATOM 0 H THR A 32 12.915 -1.000 28.097 1.00 15.51 H new ATOM 0 HA THR A 32 11.590 1.152 29.606 1.00 22.44 H new ATOM 0 HB THR A 32 10.551 -1.317 28.137 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.834 0.310 26.635 1.00111.17 H new ATOM 0 HG21 THR A 32 8.331 -0.264 28.438 1.00102.70 H new ATOM 0 HG22 THR A 32 9.085 -0.626 30.009 1.00102.70 H new ATOM 0 HG23 THR A 32 9.078 1.042 29.389 1.00102.70 H new ATOM 430 N THR A 33 11.297 -0.040 31.759 1.00 22.47 N ATOM 431 CA THR A 33 11.156 -0.711 33.051 1.00 41.60 C ATOM 432 C THR A 33 10.179 0.018 33.929 1.00 38.03 C ATOM 433 O THR A 33 10.554 0.821 34.784 1.00 52.73 O ATOM 434 CB THR A 33 12.506 -0.813 33.756 1.00 63.25 C ATOM 435 OG1 THR A 33 13.121 0.468 33.785 1.00 96.20 O ATOM 436 CG2 THR A 33 13.403 -1.798 33.006 1.00121.65 C ATOM 0 H THR A 33 11.219 0.976 31.800 1.00 22.47 H new ATOM 0 HA THR A 33 10.777 -1.716 32.864 1.00 41.60 H new ATOM 0 HB THR A 33 12.358 -1.167 34.776 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.512 1.114 34.200 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.366 -1.870 33.511 1.00121.65 H new ATOM 0 HG22 THR A 33 12.929 -2.780 32.987 1.00121.65 H new ATOM 0 HG23 THR A 33 13.554 -1.448 31.985 1.00121.65 H new ATOM 444 N GLY A 34 8.916 -0.293 33.720 1.00 40.93 N ATOM 445 CA GLY A 34 7.862 0.305 34.502 1.00 45.59 C ATOM 446 C GLY A 34 7.554 1.714 34.015 1.00 40.97 C ATOM 447 O GLY A 34 6.610 2.352 34.479 1.00 82.17 O ATOM 0 H GLY A 34 8.598 -0.957 33.014 1.00 40.93 H new ATOM 0 HA2 GLY A 34 6.964 -0.310 34.439 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.155 0.335 35.551 1.00 45.59 H new ATOM 451 N ASN A 35 8.357 2.189 33.066 1.00 32.51 N ATOM 452 CA ASN A 35 8.171 3.523 32.504 1.00 33.20 C ATOM 453 C ASN A 35 8.779 3.597 31.108 1.00 23.17 C ATOM 454 O ASN A 35 9.761 2.917 30.812 1.00 27.01 O ATOM 455 CB ASN A 35 8.830 4.574 33.400 1.00 54.51 C ATOM 456 CG ASN A 35 8.222 4.529 34.798 1.00 80.73 C ATOM 457 OD1 ASN A 35 7.005 4.629 34.950 1.00117.80 O ATOM 458 ND2 ASN A 35 9.002 4.389 35.834 1.00220.46 N ATOM 0 H ASN A 35 9.141 1.670 32.671 1.00 32.51 H new ATOM 0 HA ASN A 35 7.101 3.723 32.443 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.903 4.393 33.456 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.696 5.566 32.969 1.00 54.51 H new ATOM 0 HD21 ASN A 35 8.603 4.362 36.773 1.00220.46 H new ATOM 0 HD22 ASN A 35 10.011 4.306 35.706 1.00220.46 H new ATOM 465 N PHE A 36 8.189 4.426 30.251 1.00 35.72 N ATOM 466 CA PHE A 36 8.669 4.589 28.888 1.00 33.41 C ATOM 467 C PHE A 36 9.517 5.851 28.767 1.00 28.51 C ATOM 468 O PHE A 36 9.170 6.897 29.314 1.00 45.23 O ATOM 469 CB PHE A 36 7.467 4.688 27.959 1.00 67.53 C ATOM 470 CG PHE A 36 6.712 3.382 27.984 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.643 3.212 28.872 1.00106.51 C ATOM 472 CD2 PHE A 36 7.080 2.342 27.125 1.00 99.48 C ATOM 473 CE1 PHE A 36 4.941 2.002 28.898 1.00134.48 C ATOM 474 CE2 PHE A 36 6.378 1.131 27.151 1.00134.27 C ATOM 475 CZ PHE A 36 5.309 0.961 28.037 1.00149.48 C ATOM 0 H PHE A 36 7.375 4.996 30.481 1.00 35.72 H new ATOM 0 HA PHE A 36 9.287 3.733 28.616 1.00 33.41 H new ATOM 0 HB2 PHE A 36 6.816 5.504 28.273 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.794 4.913 26.944 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.360 4.015 29.537 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.906 2.473 26.441 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.116 1.871 29.582 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.662 0.328 26.487 1.00134.27 H new ATOM 0 HZ PHE A 36 4.767 0.027 28.057 1.00149.48 H new ATOM 485 N THR A 37 10.630 5.746 28.043 1.00 20.06 N ATOM 486 CA THR A 37 11.522 6.884 27.857 1.00 27.18 C ATOM 487 C THR A 37 12.258 6.772 26.525 1.00 41.87 C ATOM 488 O THR A 37 13.001 5.818 26.292 1.00169.86 O ATOM 489 CB THR A 37 12.539 6.944 28.999 1.00 26.52 C ATOM 490 OG1 THR A 37 13.244 5.713 29.068 1.00 81.95 O ATOM 491 CG2 THR A 37 11.811 7.193 30.321 1.00 75.69 C ATOM 0 H THR A 37 10.932 4.889 27.579 1.00 20.06 H new ATOM 0 HA THR A 37 10.924 7.795 27.856 1.00 27.18 H new ATOM 0 HB THR A 37 13.243 7.756 28.817 1.00 26.52 H new ATOM 0 HG1 THR A 37 13.284 5.308 28.176 1.00 81.95 H new ATOM 0 HG21 THR A 37 12.536 7.235 31.133 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.271 8.138 30.267 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.106 6.383 30.506 1.00 75.69 H new ATOM 499 N GLU A 38 12.046 7.755 25.662 1.00 26.53 N ATOM 500 CA GLU A 38 12.694 7.769 24.355 1.00 30.29 C ATOM 501 C GLU A 38 14.161 8.155 24.494 1.00 25.39 C ATOM 502 O GLU A 38 14.569 8.724 25.509 1.00 51.60 O ATOM 503 CB GLU A 38 11.987 8.762 23.431 1.00 54.82 C ATOM 504 CG GLU A 38 10.581 8.251 23.114 1.00165.84 C ATOM 505 CD GLU A 38 9.836 9.270 22.257 1.00292.92 C ATOM 506 OE1 GLU A 38 10.353 10.361 22.086 1.00414.19 O ATOM 507 OE2 GLU A 38 8.758 8.943 21.786 1.00537.65 O1- ATOM 0 H GLU A 38 11.433 8.551 25.840 1.00 26.53 H new ATOM 0 HA GLU A 38 12.631 6.769 23.926 1.00 30.29 H new ATOM 0 HB2 GLU A 38 11.931 9.741 23.907 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.556 8.887 22.510 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.641 7.297 22.589 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.033 8.072 24.039 1.00165.84 H new ATOM 514 N CYS A 39 14.952 7.850 23.472 1.00 15.84 N ATOM 515 CA CYS A 39 16.371 8.177 23.496 1.00 14.30 C ATOM 516 C CYS A 39 16.548 9.663 23.837 1.00 22.31 C ATOM 517 O CYS A 39 15.622 10.449 23.639 1.00 32.92 O ATOM 518 CB CYS A 39 16.993 7.864 22.129 1.00 18.08 C ATOM 519 SG CYS A 39 15.801 8.260 20.825 1.00 17.41 S ATOM 0 H CYS A 39 14.637 7.380 22.623 1.00 15.84 H new ATOM 0 HA CYS A 39 16.874 7.579 24.256 1.00 14.30 H new ATOM 0 HB2 CYS A 39 17.906 8.443 21.991 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.272 6.812 22.076 1.00 18.08 H new ATOM 524 N PRO A 40 17.692 10.080 24.344 1.00 27.27 N ATOM 525 CA PRO A 40 17.915 11.514 24.697 1.00 47.66 C ATOM 526 C PRO A 40 17.669 12.452 23.525 1.00 71.54 C ATOM 527 O PRO A 40 17.643 12.039 22.365 1.00 87.70 O ATOM 528 CB PRO A 40 19.385 11.582 25.136 1.00 53.85 C ATOM 529 CG PRO A 40 19.739 10.191 25.520 1.00 46.04 C ATOM 530 CD PRO A 40 18.890 9.266 24.640 1.00 25.70 C ATOM 0 HA PRO A 40 17.220 11.836 25.472 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.022 11.942 24.328 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.515 12.267 25.973 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.802 10.005 25.366 1.00 46.04 H new ATOM 0 HG3 PRO A 40 19.535 10.016 26.576 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.418 8.982 23.730 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.631 8.343 25.160 1.00 25.70 H new ATOM 538 N GLY A 41 17.508 13.721 23.854 1.00105.24 N ATOM 539 CA GLY A 41 17.283 14.746 22.842 1.00147.55 C ATOM 540 C GLY A 41 18.551 14.987 22.037 1.00161.74 C ATOM 541 O GLY A 41 18.510 15.155 20.818 1.00244.37 O ATOM 0 H GLY A 41 17.528 14.070 24.812 1.00105.24 H new ATOM 0 HA2 GLY A 41 16.476 14.438 22.177 1.00147.55 H new ATOM 0 HA3 GLY A 41 16.966 15.673 23.319 1.00147.55 H new ATOM 545 N LEU A 42 19.682 14.999 22.739 1.00162.48 N ATOM 546 CA LEU A 42 20.988 15.218 22.115 1.00191.48 C ATOM 547 C LEU A 42 21.914 14.043 22.415 1.00166.66 C ATOM 548 O LEU A 42 21.700 13.306 23.376 1.00251.38 O ATOM 549 CB LEU A 42 21.613 16.506 22.655 1.00307.99 C ATOM 550 CG LEU A 42 20.652 17.683 22.450 1.00452.28 C ATOM 551 CD1 LEU A 42 21.270 18.947 23.054 1.00681.24 C ATOM 552 CD2 LEU A 42 20.396 17.900 20.950 1.00527.46 C ATOM 0 H LEU A 42 19.721 14.859 23.749 1.00162.48 H new ATOM 0 HA LEU A 42 20.852 15.304 21.037 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.841 16.393 23.715 1.00307.99 H new ATOM 0 HB3 LEU A 42 22.556 16.703 22.146 1.00307.99 H new ATOM 0 HG LEU A 42 19.704 17.465 22.941 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.591 19.788 22.911 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.441 18.795 24.120 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.219 19.159 22.561 1.00681.24 H new ATOM 0 HD21 LEU A 42 19.712 18.738 20.815 1.00527.46 H new ATOM 0 HD22 LEU A 42 21.339 18.116 20.448 1.00527.46 H new ATOM 0 HD23 LEU A 42 19.955 17.000 20.522 1.00527.46 H new ATOM 564 N THR A 43 22.938 13.871 21.587 1.00178.52 N ATOM 565 CA THR A 43 23.882 12.778 21.780 1.00240.84 C ATOM 566 C THR A 43 24.591 12.921 23.137 1.00372.31 C ATOM 567 O THR A 43 24.795 14.038 23.613 1.00500.13 O ATOM 568 CB THR A 43 24.906 12.785 20.642 1.00354.13 C ATOM 569 OG1 THR A 43 25.563 14.043 20.611 1.00508.50 O ATOM 570 CG2 THR A 43 24.194 12.552 19.306 1.00463.04 C ATOM 0 H THR A 43 23.134 14.468 20.784 1.00178.52 H new ATOM 0 HA THR A 43 23.343 11.831 21.773 1.00240.84 H new ATOM 0 HB THR A 43 25.635 11.992 20.806 1.00354.13 H new ATOM 0 HG1 THR A 43 26.101 14.111 19.795 1.00508.50 H new ATOM 0 HG21 THR A 43 24.926 12.558 18.498 1.00463.04 H new ATOM 0 HG22 THR A 43 23.685 11.588 19.328 1.00463.04 H new ATOM 0 HG23 THR A 43 23.464 13.344 19.140 1.00463.04 H new ATOM 578 N PRO A 44 24.956 11.826 23.778 1.00488.39 N ATOM 579 CA PRO A 44 25.635 11.863 25.114 1.00760.13 C ATOM 580 C PRO A 44 27.104 12.285 25.031 1.00735.36 C ATOM 581 O PRO A 44 27.710 12.639 26.042 1.00999.99 O ATOM 582 CB PRO A 44 25.505 10.417 25.608 1.00999.99 C ATOM 583 CG PRO A 44 25.507 9.599 24.361 1.00856.94 C ATOM 584 CD PRO A 44 24.768 10.436 23.312 1.00548.09 C ATOM 0 HA PRO A 44 25.185 12.601 25.779 1.00760.13 H new ATOM 0 HB2 PRO A 44 26.332 10.145 26.263 1.00999.99 H new ATOM 0 HB3 PRO A 44 24.587 10.272 26.177 1.00999.99 H new ATOM 0 HG2 PRO A 44 26.525 9.379 24.039 1.00856.94 H new ATOM 0 HG3 PRO A 44 25.009 8.643 24.520 1.00856.94 H new ATOM 0 HD2 PRO A 44 25.184 10.288 22.316 1.00548.09 H new ATOM 0 HD3 PRO A 44 23.712 10.171 23.259 1.00548.09 H new ATOM 592 N ILE A 45 27.677 12.234 23.833 1.00518.33 N ATOM 593 CA ILE A 45 29.074 12.597 23.651 1.00582.79 C ATOM 594 C ILE A 45 29.415 13.867 24.429 1.00795.93 C ATOM 595 O ILE A 45 28.546 14.698 24.692 1.00898.75 O ATOM 596 CB ILE A 45 29.358 12.798 22.159 1.00474.41 C ATOM 597 CG1 ILE A 45 28.593 14.019 21.636 1.00516.90 C ATOM 598 CG2 ILE A 45 28.915 11.552 21.390 1.00760.75 C ATOM 599 CD1 ILE A 45 28.846 14.175 20.135 1.00566.81 C ATOM 0 H ILE A 45 27.198 11.946 22.980 1.00518.33 H new ATOM 0 HA ILE A 45 29.698 11.790 24.035 1.00582.79 H new ATOM 0 HB ILE A 45 30.426 12.962 22.016 1.00474.41 H new ATOM 0 HG12 ILE A 45 27.526 13.902 21.826 1.00516.90 H new ATOM 0 HG13 ILE A 45 28.914 14.916 22.165 1.00516.90 H new ATOM 0 HG21 ILE A 45 29.115 11.690 20.327 1.00760.75 H new ATOM 0 HG22 ILE A 45 29.467 10.685 21.753 1.00760.75 H new ATOM 0 HG23 ILE A 45 27.847 11.392 21.540 1.00760.75 H new ATOM 0 HD11 ILE A 45 28.302 15.043 19.763 1.00566.81 H new ATOM 0 HD12 ILE A 45 29.913 14.312 19.958 1.00566.81 H new ATOM 0 HD13 ILE A 45 28.503 13.281 19.613 1.00566.81 H new ATOM 611 N ALA A 46 30.686 14.007 24.794 1.00999.99 N ATOM 612 CA ALA A 46 31.130 15.179 25.541 1.00999.99 C ATOM 613 C ALA A 46 32.649 15.180 25.683 1.00999.99 C ATOM 614 O ALA A 46 33.319 15.089 24.667 1.00999.99 O ATOM 615 CB ALA A 46 30.485 15.192 26.928 1.00999.99 C ATOM 616 OXT ALA A 46 33.120 15.271 26.805 1.00999.99 O ATOM 0 H ALA A 46 31.421 13.330 24.587 1.00999.99 H new ATOM 0 HA ALA A 46 30.827 16.071 24.993 1.00999.99 H new ATOM 0 HB1 ALA A 46 30.823 16.070 27.478 1.00999.99 H new ATOM 0 HB2 ALA A 46 29.400 15.223 26.825 1.00999.99 H new ATOM 0 HB3 ALA A 46 30.772 14.292 27.471 1.00999.99 H new TER 622 ALA A 46