USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0393 K(o=-0.039,f=-2!) USER MOD Single : A 18 THR OG1 : rot -150:sc= -2.06 USER MOD Single : A 24 MET CE :methyl 157:sc= -0.133 (180deg=-1.06) USER MOD Single : A 26 THR OG1 : rot -80:sc= -0.0619 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= -0.0408 (180deg=-0.489) USER MOD Single : A 32 THR OG1 : rot -3:sc= 0.779 USER MOD Single : A 33 THR OG1 : rot 58:sc= 0.346 USER MOD Single : A 35 ASN : amide:sc= -3.44! C(o=-3.4!,f=-4.5!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 55:sc= 0.396 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.026 1.545 12.408 1.00999.99 N ATOM 2 CA GLY A 1 27.030 0.736 13.167 1.00999.99 C ATOM 3 C GLY A 1 25.707 1.489 13.236 1.00999.99 C ATOM 4 O GLY A 1 25.623 2.563 13.831 1.00999.99 O ATOM 0 H1 GLY A 1 28.928 1.030 12.362 1.00999.99 H new ATOM 0 H2 GLY A 1 27.674 1.714 11.444 1.00999.99 H new ATOM 0 H3 GLY A 1 28.172 2.456 12.888 1.00999.99 H new ATOM 0 HA2 GLY A 1 26.886 -0.230 12.683 1.00999.99 H new ATOM 0 HA3 GLY A 1 27.399 0.536 14.173 1.00999.99 H new ATOM 10 N LEU A 2 24.671 0.917 12.622 1.00999.99 N ATOM 11 CA LEU A 2 23.340 1.532 12.609 1.00895.59 C ATOM 12 C LEU A 2 22.318 0.588 13.235 1.00532.27 C ATOM 13 O LEU A 2 22.456 -0.632 13.152 1.00625.21 O ATOM 14 CB LEU A 2 22.924 1.845 11.170 1.00999.99 C ATOM 15 CG LEU A 2 23.982 2.728 10.498 1.00999.99 C ATOM 16 CD1 LEU A 2 23.572 2.983 9.044 1.00999.99 C ATOM 17 CD2 LEU A 2 24.103 4.069 11.243 1.00999.99 C ATOM 0 H LEU A 2 24.726 0.027 12.126 1.00999.99 H new ATOM 0 HA LEU A 2 23.378 2.456 13.186 1.00895.59 H new ATOM 0 HB2 LEU A 2 22.802 0.919 10.609 1.00999.99 H new ATOM 0 HB3 LEU A 2 21.959 2.351 11.164 1.00999.99 H new ATOM 0 HG LEU A 2 24.947 2.221 10.527 1.00999.99 H new ATOM 0 HD11 LEU A 2 24.320 3.611 8.560 1.00999.99 H new ATOM 0 HD12 LEU A 2 23.498 2.033 8.515 1.00999.99 H new ATOM 0 HD13 LEU A 2 22.606 3.487 9.021 1.00999.99 H new ATOM 0 HD21 LEU A 2 24.857 4.688 10.757 1.00999.99 H new ATOM 0 HD22 LEU A 2 23.143 4.584 11.223 1.00999.99 H new ATOM 0 HD23 LEU A 2 24.395 3.886 12.277 1.00999.99 H new ATOM 29 N CYS A 3 21.293 1.159 13.860 1.00271.28 N ATOM 30 CA CYS A 3 20.255 0.351 14.492 1.00104.50 C ATOM 31 C CYS A 3 19.477 -0.430 13.438 1.00 90.98 C ATOM 32 O CYS A 3 19.280 0.048 12.321 1.00207.28 O ATOM 33 CB CYS A 3 19.293 1.247 15.277 1.00 37.83 C ATOM 34 SG CYS A 3 20.176 2.037 16.648 1.00 81.56 S ATOM 0 H CYS A 3 21.159 2.167 13.942 1.00271.28 H new ATOM 0 HA CYS A 3 20.733 -0.350 15.176 1.00104.50 H new ATOM 0 HB2 CYS A 3 18.869 2.006 14.619 1.00 37.83 H new ATOM 0 HB3 CYS A 3 18.461 0.656 15.660 1.00 37.83 H new ATOM 39 N SER A 4 19.038 -1.630 13.800 1.00 85.31 N ATOM 40 CA SER A 4 18.281 -2.465 12.875 1.00 92.94 C ATOM 41 C SER A 4 17.009 -1.754 12.452 1.00 67.37 C ATOM 42 O SER A 4 16.621 -1.778 11.283 1.00102.28 O ATOM 43 CB SER A 4 17.888 -3.774 13.552 1.00123.83 C ATOM 44 OG SER A 4 17.277 -4.632 12.596 1.00178.89 O ATOM 0 H SER A 4 19.191 -2.044 14.720 1.00 85.31 H new ATOM 0 HA SER A 4 18.908 -2.664 12.006 1.00 92.94 H new ATOM 0 HB2 SER A 4 18.768 -4.255 13.979 1.00123.83 H new ATOM 0 HB3 SER A 4 17.200 -3.579 14.375 1.00123.83 H new ATOM 0 HG SER A 4 17.024 -5.475 13.027 1.00178.89 H new ATOM 50 N GLU A 5 16.354 -1.142 13.429 1.00 41.67 N ATOM 51 CA GLU A 5 15.102 -0.435 13.192 1.00 41.21 C ATOM 52 C GLU A 5 14.984 0.767 14.119 1.00 41.92 C ATOM 53 O GLU A 5 15.928 1.105 14.834 1.00 74.72 O ATOM 54 CB GLU A 5 13.938 -1.392 13.430 1.00 49.24 C ATOM 55 CG GLU A 5 14.006 -1.912 14.859 1.00 55.48 C ATOM 56 CD GLU A 5 13.019 -3.056 15.050 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.338 -3.390 14.094 1.00206.49 O ATOM 58 OE2 GLU A 5 12.956 -3.584 16.147 1.00197.24 O1- ATOM 0 H GLU A 5 16.671 -1.121 14.398 1.00 41.67 H new ATOM 0 HA GLU A 5 15.081 -0.077 12.163 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.990 -0.881 13.260 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.983 -2.222 12.725 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.017 -2.253 15.082 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.780 -1.107 15.558 1.00 55.48 H new ATOM 65 N ASN A 6 13.823 1.411 14.107 1.00 50.73 N ATOM 66 CA ASN A 6 13.603 2.576 14.956 1.00 71.04 C ATOM 67 C ASN A 6 13.774 2.198 16.422 1.00 65.17 C ATOM 68 O ASN A 6 14.338 2.958 17.209 1.00 94.86 O ATOM 69 CB ASN A 6 12.196 3.131 14.728 1.00 94.83 C ATOM 70 CG ASN A 6 12.114 3.798 13.359 1.00160.94 C ATOM 71 OD1 ASN A 6 13.137 4.163 12.782 1.00219.73 O ATOM 72 ND2 ASN A 6 10.947 3.980 12.803 1.00244.88 N ATOM 0 H ASN A 6 13.027 1.150 13.525 1.00 50.73 H new ATOM 0 HA ASN A 6 14.336 3.340 14.698 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.464 2.326 14.794 1.00 94.83 H new ATOM 0 HB3 ASN A 6 11.949 3.851 15.508 1.00 94.83 H new ATOM 0 HD21 ASN A 6 10.882 4.426 11.888 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.100 3.676 13.284 1.00244.88 H new ATOM 79 N GLY A 7 13.287 1.009 16.783 1.00 51.80 N ATOM 80 CA GLY A 7 13.391 0.518 18.159 1.00 71.47 C ATOM 81 C GLY A 7 14.059 -0.850 18.192 1.00 41.04 C ATOM 82 O GLY A 7 13.406 -1.871 18.400 1.00 44.54 O ATOM 0 H GLY A 7 12.817 0.369 16.143 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.965 1.223 18.760 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.398 0.454 18.604 1.00 71.47 H new ATOM 86 N ASP A 8 15.369 -0.858 17.981 1.00 27.00 N ATOM 87 CA ASP A 8 16.129 -2.102 17.983 1.00 14.15 C ATOM 88 C ASP A 8 16.032 -2.787 19.340 1.00 9.37 C ATOM 89 O ASP A 8 15.836 -4.000 19.423 1.00 14.61 O ATOM 90 CB ASP A 8 17.596 -1.821 17.654 1.00 15.06 C ATOM 91 CG ASP A 8 18.373 -3.130 17.578 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.528 -3.089 17.185 1.00119.56 O ATOM 93 OD2 ASP A 8 17.803 -4.156 17.912 1.00133.27 O1- ATOM 0 H ASP A 8 15.926 -0.021 17.807 1.00 27.00 H new ATOM 0 HA ASP A 8 15.708 -2.762 17.225 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.669 -1.290 16.705 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.031 -1.174 18.416 1.00 15.06 H new ATOM 98 N CYS A 9 16.169 -2.001 20.397 1.00 5.93 N ATOM 99 CA CYS A 9 16.095 -2.537 21.751 1.00 7.54 C ATOM 100 C CYS A 9 14.717 -3.131 22.012 1.00 14.60 C ATOM 101 O CYS A 9 14.589 -4.199 22.611 1.00 25.78 O ATOM 102 CB CYS A 9 16.383 -1.432 22.757 1.00 6.63 C ATOM 103 SG CYS A 9 18.127 -1.008 22.639 1.00 10.91 S ATOM 0 H CYS A 9 16.331 -0.995 20.346 1.00 5.93 H new ATOM 0 HA CYS A 9 16.840 -3.325 21.859 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.764 -0.559 22.550 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.140 -1.764 23.766 1.00 6.63 H new ATOM 108 N ALA A 10 13.694 -2.428 21.550 1.00 16.26 N ATOM 109 CA ALA A 10 12.318 -2.880 21.719 1.00 32.04 C ATOM 110 C ALA A 10 11.377 -2.024 20.874 1.00 45.47 C ATOM 111 O ALA A 10 11.748 -0.942 20.420 1.00119.04 O ATOM 112 CB ALA A 10 11.914 -2.806 23.194 1.00 30.10 C ATOM 0 H ALA A 10 13.789 -1.541 21.055 1.00 16.26 H new ATOM 0 HA ALA A 10 12.246 -3.916 21.387 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.885 -3.146 23.307 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.573 -3.443 23.784 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.996 -1.777 23.543 1.00 30.10 H new ATOM 118 N ALA A 11 10.163 -2.516 20.663 1.00 30.62 N ATOM 119 CA ALA A 11 9.182 -1.788 19.866 1.00 35.24 C ATOM 120 C ALA A 11 8.864 -0.434 20.499 1.00 22.78 C ATOM 121 O ALA A 11 8.702 0.564 19.797 1.00 53.33 O ATOM 122 CB ALA A 11 7.897 -2.607 19.747 1.00 60.49 C ATOM 0 H ALA A 11 9.835 -3.410 21.029 1.00 30.62 H new ATOM 0 HA ALA A 11 9.604 -1.621 18.875 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.169 -2.057 19.151 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.116 -3.560 19.265 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.488 -2.789 20.741 1.00 60.49 H new ATOM 128 N ASP A 12 8.765 -0.411 21.825 1.00 18.98 N ATOM 129 CA ASP A 12 8.452 0.823 22.549 1.00 31.05 C ATOM 130 C ASP A 12 9.721 1.567 22.958 1.00 22.98 C ATOM 131 O ASP A 12 9.662 2.522 23.734 1.00 37.14 O ATOM 132 CB ASP A 12 7.628 0.493 23.796 1.00 48.35 C ATOM 133 CG ASP A 12 8.428 -0.410 24.727 1.00104.83 C ATOM 134 OD1 ASP A 12 7.972 -0.637 25.837 1.00258.73 O ATOM 135 OD2 ASP A 12 9.481 -0.868 24.317 1.00213.46 O1- ATOM 0 H ASP A 12 8.896 -1.228 22.421 1.00 18.98 H new ATOM 0 HA ASP A 12 7.879 1.469 21.884 1.00 31.05 H new ATOM 0 HB2 ASP A 12 7.354 1.412 24.314 1.00 48.35 H new ATOM 0 HB3 ASP A 12 6.699 0.000 23.508 1.00 48.35 H new ATOM 140 N GLU A 13 10.868 1.133 22.432 1.00 17.60 N ATOM 141 CA GLU A 13 12.154 1.772 22.748 1.00 12.01 C ATOM 142 C GLU A 13 12.795 2.353 21.492 1.00 10.07 C ATOM 143 O GLU A 13 12.449 1.978 20.373 1.00 12.81 O ATOM 144 CB GLU A 13 13.103 0.757 23.385 1.00 11.74 C ATOM 145 CG GLU A 13 12.602 0.400 24.786 1.00 13.49 C ATOM 146 CD GLU A 13 12.786 1.589 25.721 1.00142.36 C ATOM 147 OE1 GLU A 13 13.471 2.520 25.332 1.00339.06 O ATOM 148 OE2 GLU A 13 12.236 1.556 26.807 1.00335.28 O1- ATOM 0 H GLU A 13 10.936 0.345 21.788 1.00 17.60 H new ATOM 0 HA GLU A 13 11.966 2.583 23.451 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.161 -0.140 22.768 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.110 1.170 23.442 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.550 0.118 24.745 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.148 -0.462 25.168 1.00 13.49 H new ATOM 155 N CYS A 14 13.729 3.284 21.694 1.00 9.12 N ATOM 156 CA CYS A 14 14.426 3.940 20.584 1.00 10.69 C ATOM 157 C CYS A 14 15.856 3.424 20.460 1.00 9.56 C ATOM 158 O CYS A 14 16.431 2.922 21.425 1.00 13.62 O ATOM 159 CB CYS A 14 14.455 5.449 20.821 1.00 13.96 C ATOM 160 SG CYS A 14 15.427 6.251 19.520 1.00 42.96 S ATOM 0 H CYS A 14 14.021 3.602 22.618 1.00 9.12 H new ATOM 0 HA CYS A 14 13.892 3.716 19.661 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.440 5.846 20.827 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.888 5.665 21.798 1.00 13.96 H new ATOM 165 N CYS A 15 16.425 3.559 19.265 1.00 9.60 N ATOM 166 CA CYS A 15 17.793 3.114 19.010 1.00 9.28 C ATOM 167 C CYS A 15 18.439 4.024 17.976 1.00 9.92 C ATOM 168 O CYS A 15 17.891 4.227 16.892 1.00 13.31 O ATOM 169 CB CYS A 15 17.789 1.673 18.493 1.00 12.90 C ATOM 170 SG CYS A 15 19.494 1.089 18.298 1.00 39.11 S ATOM 0 H CYS A 15 15.960 3.973 18.457 1.00 9.60 H new ATOM 0 HA CYS A 15 18.360 3.156 19.940 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.251 1.029 19.188 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.265 1.620 17.539 1.00 12.90 H new ATOM 175 N VAL A 16 19.603 4.576 18.308 1.00 9.56 N ATOM 176 CA VAL A 16 20.299 5.465 17.386 1.00 11.99 C ATOM 177 C VAL A 16 21.801 5.388 17.622 1.00 7.73 C ATOM 178 O VAL A 16 22.264 5.450 18.760 1.00 8.83 O ATOM 179 CB VAL A 16 19.803 6.900 17.579 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.101 7.364 19.005 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.507 7.818 16.583 1.00115.21 C ATOM 0 H VAL A 16 20.079 4.425 19.198 1.00 9.56 H new ATOM 0 HA VAL A 16 20.092 5.154 16.362 1.00 11.99 H new ATOM 0 HB VAL A 16 18.727 6.936 17.410 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.746 8.386 19.137 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.594 6.709 19.714 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.176 7.328 19.182 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.155 8.841 16.719 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.583 7.779 16.751 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.286 7.490 15.567 1.00115.21 H new ATOM 191 N ASP A 17 22.559 5.232 16.539 1.00 14.34 N ATOM 192 CA ASP A 17 24.014 5.126 16.639 1.00 11.90 C ATOM 193 C ASP A 17 24.693 6.439 16.276 1.00 13.15 C ATOM 194 O ASP A 17 24.585 6.919 15.148 1.00 25.96 O ATOM 195 CB ASP A 17 24.518 4.022 15.708 1.00 20.80 C ATOM 196 CG ASP A 17 24.106 2.657 16.249 1.00 28.72 C ATOM 197 OD1 ASP A 17 24.193 1.695 15.504 1.00135.42 O ATOM 198 OD2 ASP A 17 23.711 2.593 17.401 1.00114.17 O1- ATOM 0 H ASP A 17 22.194 5.176 15.588 1.00 14.34 H new ATOM 0 HA ASP A 17 24.262 4.885 17.673 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.110 4.164 14.707 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.603 4.076 15.621 1.00 20.80 H new ATOM 203 N THR A 18 25.417 6.999 17.242 1.00 11.55 N ATOM 204 CA THR A 18 26.151 8.245 17.031 1.00 17.10 C ATOM 205 C THR A 18 27.619 7.925 16.791 1.00 10.63 C ATOM 206 O THR A 18 28.081 6.837 17.128 1.00 6.49 O ATOM 207 CB THR A 18 26.016 9.154 18.263 1.00 28.52 C ATOM 208 OG1 THR A 18 26.072 8.360 19.436 1.00 26.49 O ATOM 209 CG2 THR A 18 24.688 9.908 18.219 1.00 45.38 C ATOM 0 H THR A 18 25.511 6.609 18.180 1.00 11.55 H new ATOM 0 HA THR A 18 25.739 8.763 16.165 1.00 17.10 H new ATOM 0 HB THR A 18 26.831 9.877 18.266 1.00 28.52 H new ATOM 0 HG1 THR A 18 25.542 8.783 20.143 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.604 10.549 19.097 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.647 10.520 17.318 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.864 9.194 18.211 1.00 45.38 H new ATOM 217 N VAL A 19 28.343 8.882 16.226 1.00 16.32 N ATOM 218 CA VAL A 19 29.748 8.710 15.954 1.00 13.34 C ATOM 219 C VAL A 19 30.282 9.951 15.276 1.00 25.88 C ATOM 220 O VAL A 19 29.859 10.326 14.184 1.00 42.11 O ATOM 221 CB VAL A 19 30.016 7.493 15.071 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.145 7.552 13.811 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.500 7.485 14.670 1.00 20.67 C ATOM 0 H VAL A 19 27.969 9.789 15.948 1.00 16.32 H new ATOM 0 HA VAL A 19 30.254 8.547 16.905 1.00 13.34 H new ATOM 0 HB VAL A 19 29.774 6.585 15.623 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.345 6.679 13.189 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.093 7.561 14.096 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.377 8.458 13.250 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.702 6.619 14.039 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.733 8.397 14.120 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.119 7.433 15.566 1.00 20.67 H new ATOM 233 N PHE A 20 31.215 10.571 15.949 1.00 24.58 N ATOM 234 CA PHE A 20 31.848 11.778 15.453 1.00 40.34 C ATOM 235 C PHE A 20 33.073 11.425 14.622 1.00 40.37 C ATOM 236 O PHE A 20 33.135 11.733 13.432 1.00 66.02 O ATOM 237 CB PHE A 20 32.239 12.690 16.632 1.00 48.79 C ATOM 238 CG PHE A 20 32.454 11.886 17.909 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.384 11.200 18.519 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.726 11.851 18.501 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.597 10.484 19.700 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.931 11.131 19.682 1.00 45.84 C ATOM 243 CZ PHE A 20 32.869 10.448 20.281 1.00 40.81 C ATOM 0 H PHE A 20 31.562 10.259 16.856 1.00 24.58 H new ATOM 0 HA PHE A 20 31.143 12.313 14.817 1.00 40.34 H new ATOM 0 HB2 PHE A 20 33.150 13.235 16.386 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.458 13.432 16.795 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.400 11.228 18.074 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.548 12.381 18.043 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.777 9.957 20.165 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.912 11.103 20.132 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.030 9.892 21.193 1.00 40.81 H new ATOM 253 N GLU A 21 34.057 10.796 15.259 1.00 41.31 N ATOM 254 CA GLU A 21 35.281 10.427 14.594 1.00 56.16 C ATOM 255 C GLU A 21 35.462 8.916 14.598 1.00 58.61 C ATOM 256 O GLU A 21 34.568 8.172 15.000 1.00201.19 O ATOM 257 CB GLU A 21 36.409 11.089 15.351 1.00 57.37 C ATOM 258 CG GLU A 21 36.485 10.503 16.759 1.00193.56 C ATOM 259 CD GLU A 21 37.379 11.372 17.634 1.00304.62 C ATOM 260 OE1 GLU A 21 37.504 11.066 18.809 1.00451.81 O ATOM 261 OE2 GLU A 21 37.929 12.332 17.119 1.00442.88 O1- ATOM 0 H GLU A 21 34.019 10.534 16.244 1.00 41.31 H new ATOM 0 HA GLU A 21 35.264 10.749 13.553 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.353 10.934 14.829 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.246 12.166 15.401 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.486 10.442 17.191 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.877 9.487 16.719 1.00193.56 H new ATOM 268 N GLY A 22 36.625 8.474 14.142 1.00 86.70 N ATOM 269 CA GLY A 22 36.925 7.044 14.088 1.00104.66 C ATOM 270 C GLY A 22 37.556 6.559 15.390 1.00 71.50 C ATOM 271 O GLY A 22 37.553 5.363 15.684 1.00 89.87 O ATOM 0 H GLY A 22 37.375 9.078 13.805 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.009 6.485 13.895 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.601 6.843 13.257 1.00104.66 H new ATOM 275 N ASP A 23 38.107 7.491 16.159 1.00 44.68 N ATOM 276 CA ASP A 23 38.753 7.144 17.421 1.00 43.33 C ATOM 277 C ASP A 23 37.754 6.577 18.424 1.00 37.55 C ATOM 278 O ASP A 23 38.068 5.641 19.161 1.00 61.37 O ATOM 279 CB ASP A 23 39.417 8.383 18.022 1.00 40.74 C ATOM 280 CG ASP A 23 40.637 8.775 17.193 1.00141.86 C ATOM 281 OD1 ASP A 23 41.063 7.969 16.384 1.00328.18 O ATOM 282 OD2 ASP A 23 41.127 9.877 17.382 1.00304.58 O1- ATOM 0 H ASP A 23 38.120 8.486 15.934 1.00 44.68 H new ATOM 0 HA ASP A 23 39.502 6.380 17.211 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.706 9.209 18.051 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.715 8.183 19.051 1.00 40.74 H new ATOM 287 N MET A 24 36.562 7.163 18.468 1.00 23.24 N ATOM 288 CA MET A 24 35.527 6.724 19.411 1.00 32.50 C ATOM 289 C MET A 24 34.157 6.655 18.748 1.00 25.13 C ATOM 290 O MET A 24 33.876 7.377 17.791 1.00 54.40 O ATOM 291 CB MET A 24 35.457 7.700 20.583 1.00 47.36 C ATOM 292 CG MET A 24 36.729 7.596 21.424 1.00151.73 C ATOM 293 SD MET A 24 36.748 8.928 22.648 1.00209.23 S ATOM 294 CE MET A 24 35.313 8.380 23.606 1.00243.29 C ATOM 0 H MET A 24 36.285 7.939 17.867 1.00 23.24 H new ATOM 0 HA MET A 24 35.795 5.726 19.758 1.00 32.50 H new ATOM 0 HB2 MET A 24 35.338 8.718 20.213 1.00 47.36 H new ATOM 0 HB3 MET A 24 34.585 7.480 21.199 1.00 47.36 H new ATOM 0 HG2 MET A 24 36.771 6.628 21.923 1.00151.73 H new ATOM 0 HG3 MET A 24 37.608 7.663 20.784 1.00151.73 H new ATOM 0 HE1 MET A 24 35.371 8.789 24.615 1.00243.29 H new ATOM 0 HE2 MET A 24 34.399 8.729 23.125 1.00243.29 H new ATOM 0 HE3 MET A 24 35.303 7.291 23.656 1.00243.29 H new ATOM 304 N VAL A 25 33.297 5.790 19.289 1.00 22.44 N ATOM 305 CA VAL A 25 31.934 5.627 18.782 1.00 15.37 C ATOM 306 C VAL A 25 30.939 5.664 19.935 1.00 17.47 C ATOM 307 O VAL A 25 31.212 5.155 21.023 1.00 29.52 O ATOM 308 CB VAL A 25 31.784 4.310 18.020 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.313 4.132 17.607 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.670 4.343 16.772 1.00 55.25 C ATOM 0 H VAL A 25 33.522 5.189 20.082 1.00 22.44 H new ATOM 0 HA VAL A 25 31.730 6.449 18.096 1.00 15.37 H new ATOM 0 HB VAL A 25 32.087 3.478 18.655 1.00 23.36 H new ATOM 0 HG11 VAL A 25 30.199 3.194 17.063 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.685 4.114 18.498 1.00 58.39 H new ATOM 0 HG13 VAL A 25 30.012 4.962 16.967 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.565 3.405 16.227 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.366 5.171 16.132 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.711 4.476 17.068 1.00 55.25 H new ATOM 320 N THR A 26 29.789 6.284 19.691 1.00 13.60 N ATOM 321 CA THR A 26 28.745 6.413 20.709 1.00 21.19 C ATOM 322 C THR A 26 27.420 5.831 20.220 1.00 16.55 C ATOM 323 O THR A 26 26.994 6.088 19.094 1.00 11.43 O ATOM 324 CB THR A 26 28.567 7.895 21.036 1.00 27.07 C ATOM 325 OG1 THR A 26 29.786 8.400 21.560 1.00 34.75 O ATOM 326 CG2 THR A 26 27.456 8.081 22.073 1.00 44.39 C ATOM 0 H THR A 26 29.553 6.708 18.794 1.00 13.60 H new ATOM 0 HA THR A 26 29.045 5.858 21.598 1.00 21.19 H new ATOM 0 HB THR A 26 28.295 8.433 20.128 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.862 8.155 22.506 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.340 9.142 22.296 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.519 7.689 21.677 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.716 7.545 22.985 1.00 44.39 H new ATOM 334 N ARG A 27 26.769 5.051 21.085 1.00 22.38 N ATOM 335 CA ARG A 27 25.482 4.431 20.758 1.00 20.21 C ATOM 336 C ARG A 27 24.468 4.726 21.860 1.00 16.96 C ATOM 337 O ARG A 27 24.836 4.838 23.030 1.00 20.06 O ATOM 338 CB ARG A 27 25.654 2.917 20.616 1.00 22.14 C ATOM 339 CG ARG A 27 26.624 2.614 19.472 1.00124.30 C ATOM 340 CD ARG A 27 26.681 1.104 19.238 1.00109.38 C ATOM 341 NE ARG A 27 27.597 0.797 18.144 1.00227.73 N ATOM 342 CZ ARG A 27 28.908 0.707 18.346 1.00426.12 C ATOM 343 NH1 ARG A 27 29.704 0.433 17.348 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 29.398 0.892 19.541 1.00581.78 N ATOM 0 H ARG A 27 27.113 4.833 22.020 1.00 22.38 H new ATOM 0 HA ARG A 27 25.121 4.843 19.816 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.032 2.495 21.547 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.689 2.448 20.422 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.301 3.122 18.563 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.617 2.993 19.713 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.008 0.600 20.148 1.00109.38 H new ATOM 0 HD3 ARG A 27 25.685 0.727 19.005 1.00109.38 H new ATOM 0 HE ARG A 27 27.224 0.649 17.206 1.00227.73 H new ATOM 0 HH11 ARG A 27 29.320 0.288 16.414 1.00767.09 H new ATOM 0 HH12 ARG A 27 30.710 0.364 17.502 1.00767.09 H new ATOM 0 HH21 ARG A 27 28.775 1.106 20.320 1.00581.78 H new ATOM 0 HH22 ARG A 27 30.404 0.823 19.696 1.00581.78 H new ATOM 358 N SER A 28 23.189 4.855 21.491 1.00 14.60 N ATOM 359 CA SER A 28 22.140 5.142 22.475 1.00 14.92 C ATOM 360 C SER A 28 20.936 4.233 22.260 1.00 12.12 C ATOM 361 O SER A 28 20.605 3.877 21.129 1.00 13.41 O ATOM 362 CB SER A 28 21.708 6.603 22.362 1.00 23.26 C ATOM 363 OG SER A 28 22.810 7.445 22.674 1.00146.32 O ATOM 0 H SER A 28 22.858 4.767 20.530 1.00 14.60 H new ATOM 0 HA SER A 28 22.542 4.957 23.471 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.351 6.811 21.354 1.00 23.26 H new ATOM 0 HB3 SER A 28 20.879 6.803 23.041 1.00 23.26 H new ATOM 0 HG SER A 28 22.536 8.383 22.601 1.00146.32 H new ATOM 369 N CYS A 29 20.285 3.865 23.358 1.00 10.48 N ATOM 370 CA CYS A 29 19.114 3.002 23.294 1.00 9.97 C ATOM 371 C CYS A 29 18.484 2.883 24.681 1.00 11.60 C ATOM 372 O CYS A 29 19.101 2.355 25.606 1.00 15.64 O ATOM 373 CB CYS A 29 19.510 1.612 22.770 1.00 9.52 C ATOM 374 SG CYS A 29 18.116 0.867 21.912 1.00 10.40 S ATOM 0 H CYS A 29 20.549 4.151 24.301 1.00 10.48 H new ATOM 0 HA CYS A 29 18.386 3.438 22.610 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.362 1.696 22.095 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.822 0.976 23.598 1.00 9.52 H new ATOM 379 N GLU A 30 17.262 3.386 24.825 1.00 13.52 N ATOM 380 CA GLU A 30 16.574 3.338 26.111 1.00 17.41 C ATOM 381 C GLU A 30 15.860 2.003 26.300 1.00 10.81 C ATOM 382 O GLU A 30 15.509 1.330 25.331 1.00 23.22 O ATOM 383 CB GLU A 30 15.565 4.482 26.200 1.00 37.83 C ATOM 384 CG GLU A 30 16.303 5.819 26.105 1.00108.13 C ATOM 385 CD GLU A 30 17.167 6.027 27.344 1.00240.52 C ATOM 386 OE1 GLU A 30 18.070 6.846 27.281 1.00422.56 O ATOM 387 OE2 GLU A 30 16.914 5.367 28.338 1.00410.81 O1- ATOM 0 H GLU A 30 16.731 3.828 24.074 1.00 13.52 H new ATOM 0 HA GLU A 30 17.317 3.444 26.902 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.834 4.400 25.396 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.014 4.424 27.139 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.925 5.837 25.210 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.585 6.634 26.011 1.00108.13 H new ATOM 394 N LYS A 31 15.650 1.628 27.563 1.00 11.96 N ATOM 395 CA LYS A 31 14.972 0.371 27.897 1.00 11.40 C ATOM 396 C LYS A 31 13.739 0.659 28.747 1.00 10.99 C ATOM 397 O LYS A 31 13.745 1.569 29.575 1.00 12.86 O ATOM 398 CB LYS A 31 15.923 -0.542 28.672 1.00 21.40 C ATOM 399 CG LYS A 31 17.125 -0.895 27.793 1.00 57.81 C ATOM 400 CD LYS A 31 18.074 -1.812 28.567 1.00115.52 C ATOM 401 CE LYS A 31 19.302 -2.118 27.708 1.00250.23 C ATOM 402 NZ LYS A 31 18.881 -2.853 26.482 1.00462.10 N1+ ATOM 0 H LYS A 31 15.939 2.176 28.373 1.00 11.96 H new ATOM 0 HA LYS A 31 14.668 -0.124 26.975 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.259 -0.046 29.582 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.403 -1.450 28.977 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.789 -1.389 26.881 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.646 0.013 27.490 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.378 -1.335 29.499 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.564 -2.738 28.835 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.807 -1.192 27.434 1.00250.23 H new ATOM 0 HE3 LYS A 31 20.016 -2.715 28.275 1.00250.23 H new ATOM 0 HZ1 LYS A 31 19.703 -3.336 26.068 1.00462.10 H new ATOM 0 HZ2 LYS A 31 18.155 -3.555 26.730 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.490 -2.181 25.791 1.00462.10 H new ATOM 416 N THR A 32 12.678 -0.116 28.531 1.00 15.51 N ATOM 417 CA THR A 32 11.437 0.074 29.283 1.00 22.44 C ATOM 418 C THR A 32 11.448 -0.754 30.564 1.00 26.60 C ATOM 419 O THR A 32 11.538 -1.982 30.522 1.00 57.43 O ATOM 420 CB THR A 32 10.238 -0.335 28.422 1.00 56.28 C ATOM 421 OG1 THR A 32 10.202 0.462 27.247 1.00111.17 O ATOM 422 CG2 THR A 32 8.946 -0.130 29.213 1.00102.70 C ATOM 0 H THR A 32 12.651 -0.874 27.849 1.00 15.51 H new ATOM 0 HA THR A 32 11.356 1.128 29.548 1.00 22.44 H new ATOM 0 HB THR A 32 10.334 -1.385 28.147 1.00 56.28 H new ATOM 0 HG1 THR A 32 10.923 1.125 27.279 1.00111.17 H new ATOM 0 HG21 THR A 32 8.094 -0.421 28.599 1.00102.70 H new ATOM 0 HG22 THR A 32 8.970 -0.742 30.114 1.00102.70 H new ATOM 0 HG23 THR A 32 8.852 0.920 29.490 1.00102.70 H new ATOM 430 N THR A 33 11.346 -0.070 31.701 1.00 22.47 N ATOM 431 CA THR A 33 11.335 -0.741 32.997 1.00 41.60 C ATOM 432 C THR A 33 10.571 0.072 34.003 1.00 38.03 C ATOM 433 O THR A 33 11.143 0.808 34.807 1.00 52.73 O ATOM 434 CB THR A 33 12.754 -0.980 33.501 1.00 63.25 C ATOM 435 OG1 THR A 33 13.487 0.235 33.443 1.00 96.20 O ATOM 436 CG2 THR A 33 13.442 -2.038 32.637 1.00121.65 C ATOM 0 H THR A 33 11.270 0.946 31.751 1.00 22.47 H new ATOM 0 HA THR A 33 10.844 -1.706 32.869 1.00 41.60 H new ATOM 0 HB THR A 33 12.715 -1.333 34.532 1.00 63.25 H new ATOM 0 HG1 THR A 33 13.036 0.916 33.985 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.455 -2.204 33.003 1.00121.65 H new ATOM 0 HG22 THR A 33 12.881 -2.971 32.688 1.00121.65 H new ATOM 0 HG23 THR A 33 13.481 -1.694 31.603 1.00121.65 H new ATOM 444 N GLY A 34 9.265 -0.091 33.957 1.00 40.93 N ATOM 445 CA GLY A 34 8.397 0.604 34.876 1.00 45.59 C ATOM 446 C GLY A 34 8.194 2.050 34.438 1.00 40.97 C ATOM 447 O GLY A 34 7.398 2.782 35.025 1.00 82.17 O ATOM 0 H GLY A 34 8.785 -0.698 33.293 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.434 0.096 34.929 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.826 0.579 35.878 1.00 45.59 H new ATOM 451 N ASN A 35 8.918 2.447 33.395 1.00 32.51 N ATOM 452 CA ASN A 35 8.818 3.804 32.866 1.00 33.20 C ATOM 453 C ASN A 35 9.262 3.836 31.407 1.00 23.17 C ATOM 454 O ASN A 35 10.116 3.051 30.992 1.00 27.01 O ATOM 455 CB ASN A 35 9.693 4.757 33.683 1.00 54.51 C ATOM 456 CG ASN A 35 9.252 4.753 35.143 1.00 80.73 C ATOM 457 OD1 ASN A 35 8.084 5.003 35.439 1.00117.80 O ATOM 458 ND2 ASN A 35 10.123 4.484 36.075 1.00220.46 N ATOM 0 H ASN A 35 9.580 1.849 32.900 1.00 32.51 H new ATOM 0 HA ASN A 35 7.778 4.123 32.933 1.00 33.20 H new ATOM 0 HB2 ASN A 35 10.738 4.456 33.610 1.00 54.51 H new ATOM 0 HB3 ASN A 35 9.623 5.766 33.277 1.00 54.51 H new ATOM 0 HD21 ASN A 35 9.837 4.480 37.054 1.00220.46 H new ATOM 0 HD22 ASN A 35 11.090 4.277 35.825 1.00220.46 H new ATOM 465 N PHE A 36 8.674 4.742 30.627 1.00 35.72 N ATOM 466 CA PHE A 36 9.002 4.874 29.215 1.00 33.41 C ATOM 467 C PHE A 36 9.885 6.095 28.978 1.00 28.51 C ATOM 468 O PHE A 36 9.671 7.153 29.570 1.00 45.23 O ATOM 469 CB PHE A 36 7.706 5.019 28.432 1.00 67.53 C ATOM 470 CG PHE A 36 6.895 3.752 28.566 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.948 3.639 29.591 1.00106.51 C ATOM 472 CD2 PHE A 36 7.090 2.694 27.671 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.194 2.465 29.718 1.00134.48 C ATOM 474 CE2 PHE A 36 6.336 1.522 27.800 1.00134.27 C ATOM 475 CZ PHE A 36 5.388 1.408 28.823 1.00149.48 C ATOM 0 H PHE A 36 7.964 5.397 30.955 1.00 35.72 H new ATOM 0 HA PHE A 36 9.549 3.991 28.886 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.136 5.870 28.805 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.923 5.216 27.382 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.799 4.455 30.282 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.822 2.782 26.881 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.462 2.376 30.508 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.486 0.705 27.110 1.00134.27 H new ATOM 0 HZ PHE A 36 4.806 0.504 28.921 1.00149.48 H new ATOM 485 N THR A 37 10.879 5.940 28.107 1.00 20.06 N ATOM 486 CA THR A 37 11.789 7.035 27.792 1.00 27.18 C ATOM 487 C THR A 37 12.469 6.791 26.448 1.00 41.87 C ATOM 488 O THR A 37 13.100 5.755 26.236 1.00169.86 O ATOM 489 CB THR A 37 12.848 7.168 28.894 1.00 26.52 C ATOM 490 OG1 THR A 37 13.987 7.838 28.373 1.00 81.95 O ATOM 491 CG2 THR A 37 13.251 5.778 29.397 1.00 75.69 C ATOM 0 H THR A 37 11.073 5.071 27.610 1.00 20.06 H new ATOM 0 HA THR A 37 11.215 7.960 27.732 1.00 27.18 H new ATOM 0 HB THR A 37 12.437 7.741 29.725 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.665 7.926 29.075 1.00 81.95 H new ATOM 0 HG21 THR A 37 14.003 5.878 30.179 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.375 5.268 29.799 1.00 75.69 H new ATOM 0 HG23 THR A 37 13.662 5.197 28.571 1.00 75.69 H new ATOM 499 N GLU A 38 12.325 7.752 25.544 1.00 26.53 N ATOM 500 CA GLU A 38 12.916 7.647 24.212 1.00 30.29 C ATOM 501 C GLU A 38 14.379 8.083 24.223 1.00 25.39 C ATOM 502 O GLU A 38 14.851 8.692 25.184 1.00 51.60 O ATOM 503 CB GLU A 38 12.133 8.520 23.227 1.00 54.82 C ATOM 504 CG GLU A 38 10.689 8.011 23.112 1.00165.84 C ATOM 505 CD GLU A 38 9.856 8.507 24.292 1.00292.92 C ATOM 506 OE1 GLU A 38 8.690 8.155 24.356 1.00414.19 O ATOM 507 OE2 GLU A 38 10.396 9.226 25.115 1.00537.65 O1- ATOM 0 H GLU A 38 11.804 8.614 25.707 1.00 26.53 H new ATOM 0 HA GLU A 38 12.868 6.603 23.902 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.137 9.557 23.564 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.614 8.501 22.249 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.248 8.356 22.177 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.681 6.921 23.085 1.00165.84 H new ATOM 514 N CYS A 39 15.088 7.767 23.143 1.00 15.84 N ATOM 515 CA CYS A 39 16.496 8.128 23.021 1.00 14.30 C ATOM 516 C CYS A 39 16.651 9.652 23.009 1.00 22.31 C ATOM 517 O CYS A 39 15.746 10.361 22.566 1.00 32.92 O ATOM 518 CB CYS A 39 17.058 7.539 21.721 1.00 18.08 C ATOM 519 SG CYS A 39 15.994 8.012 20.334 1.00 17.41 S ATOM 0 H CYS A 39 14.711 7.262 22.341 1.00 15.84 H new ATOM 0 HA CYS A 39 17.045 7.727 23.873 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.073 7.900 21.554 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.115 6.453 21.796 1.00 18.08 H new ATOM 524 N PRO A 40 17.760 10.179 23.480 1.00 27.27 N ATOM 525 CA PRO A 40 17.988 11.652 23.509 1.00 47.66 C ATOM 526 C PRO A 40 18.305 12.205 22.122 1.00 71.54 C ATOM 527 O PRO A 40 18.994 11.566 21.326 1.00 87.70 O ATOM 528 CB PRO A 40 19.178 11.809 24.463 1.00 53.85 C ATOM 529 CG PRO A 40 19.953 10.545 24.302 1.00 46.04 C ATOM 530 CD PRO A 40 18.918 9.447 24.030 1.00 25.70 C ATOM 0 HA PRO A 40 17.107 12.207 23.833 1.00 47.66 H new ATOM 0 HB2 PRO A 40 19.781 12.680 24.206 1.00 53.85 H new ATOM 0 HB3 PRO A 40 18.847 11.943 25.493 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.663 10.625 23.479 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.530 10.324 25.200 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.296 8.708 23.323 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.655 8.911 24.942 1.00 25.70 H new ATOM 538 N GLY A 41 17.797 13.399 21.849 1.00105.24 N ATOM 539 CA GLY A 41 18.019 14.054 20.561 1.00147.55 C ATOM 540 C GLY A 41 19.252 14.950 20.611 1.00161.74 C ATOM 541 O GLY A 41 19.593 15.606 19.627 1.00244.37 O ATOM 0 H GLY A 41 17.227 13.937 22.502 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.143 13.301 19.782 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.144 14.647 20.295 1.00147.55 H new ATOM 545 N LEU A 42 19.913 14.978 21.768 1.00162.48 N ATOM 546 CA LEU A 42 21.111 15.803 21.948 1.00191.48 C ATOM 547 C LEU A 42 22.359 14.930 21.993 1.00166.66 C ATOM 548 O LEU A 42 22.352 13.845 22.575 1.00251.38 O ATOM 549 CB LEU A 42 20.999 16.595 23.254 1.00307.99 C ATOM 550 CG LEU A 42 19.660 17.341 23.295 1.00452.28 C ATOM 551 CD1 LEU A 42 19.575 18.150 24.590 1.00681.24 C ATOM 552 CD2 LEU A 42 19.547 18.282 22.085 1.00527.46 C ATOM 0 H LEU A 42 19.642 14.442 22.592 1.00162.48 H new ATOM 0 HA LEU A 42 21.190 16.490 21.105 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.076 15.921 24.107 1.00307.99 H new ATOM 0 HB3 LEU A 42 21.823 17.304 23.332 1.00307.99 H new ATOM 0 HG LEU A 42 18.842 16.621 23.259 1.00452.28 H new ATOM 0 HD11 LEU A 42 18.625 18.683 24.625 1.00681.24 H new ATOM 0 HD12 LEU A 42 19.645 17.477 25.445 1.00681.24 H new ATOM 0 HD13 LEU A 42 20.395 18.868 24.625 1.00681.24 H new ATOM 0 HD21 LEU A 42 18.593 18.808 22.121 1.00527.46 H new ATOM 0 HD22 LEU A 42 20.362 19.006 22.109 1.00527.46 H new ATOM 0 HD23 LEU A 42 19.606 17.700 21.165 1.00527.46 H new ATOM 564 N THR A 43 23.435 15.413 21.371 1.00178.52 N ATOM 565 CA THR A 43 24.701 14.678 21.335 1.00240.84 C ATOM 566 C THR A 43 25.869 15.613 21.646 1.00372.31 C ATOM 567 O THR A 43 26.723 15.854 20.794 1.00500.13 O ATOM 568 CB THR A 43 24.904 14.064 19.950 1.00354.13 C ATOM 569 OG1 THR A 43 24.876 15.091 18.969 1.00508.50 O ATOM 570 CG2 THR A 43 23.790 13.055 19.669 1.00463.04 C ATOM 0 H THR A 43 23.456 16.310 20.885 1.00178.52 H new ATOM 0 HA THR A 43 24.665 13.889 22.086 1.00240.84 H new ATOM 0 HB THR A 43 25.868 13.556 19.915 1.00354.13 H new ATOM 0 HG1 THR A 43 25.541 15.775 19.192 1.00508.50 H new ATOM 0 HG21 THR A 43 23.936 12.618 18.681 1.00463.04 H new ATOM 0 HG22 THR A 43 23.814 12.267 20.422 1.00463.04 H new ATOM 0 HG23 THR A 43 22.825 13.560 19.703 1.00463.04 H new ATOM 578 N PRO A 44 25.917 16.140 22.842 1.00488.39 N ATOM 579 CA PRO A 44 27.002 17.071 23.267 1.00760.13 C ATOM 580 C PRO A 44 28.315 16.333 23.519 1.00735.36 C ATOM 581 O PRO A 44 29.382 16.945 23.585 1.00999.99 O ATOM 582 CB PRO A 44 26.448 17.697 24.554 1.00999.99 C ATOM 583 CG PRO A 44 25.545 16.650 25.124 1.00856.94 C ATOM 584 CD PRO A 44 24.945 15.904 23.926 1.00548.09 C ATOM 0 HA PRO A 44 27.244 17.812 22.505 1.00760.13 H new ATOM 0 HB2 PRO A 44 27.249 17.950 25.248 1.00999.99 H new ATOM 0 HB3 PRO A 44 25.904 18.618 24.345 1.00999.99 H new ATOM 0 HG2 PRO A 44 26.098 15.968 25.770 1.00856.94 H new ATOM 0 HG3 PRO A 44 24.762 17.101 25.734 1.00856.94 H new ATOM 0 HD2 PRO A 44 24.829 14.840 24.134 1.00548.09 H new ATOM 0 HD3 PRO A 44 23.958 16.288 23.669 1.00548.09 H new ATOM 592 N ILE A 45 28.226 15.014 23.659 1.00518.33 N ATOM 593 CA ILE A 45 29.409 14.201 23.905 1.00582.79 C ATOM 594 C ILE A 45 30.476 14.472 22.849 1.00795.93 C ATOM 595 O ILE A 45 30.170 14.609 21.665 1.00898.75 O ATOM 596 CB ILE A 45 29.035 12.717 23.886 1.00474.41 C ATOM 597 CG1 ILE A 45 30.249 11.880 24.300 1.00516.90 C ATOM 598 CG2 ILE A 45 28.602 12.318 22.474 1.00760.75 C ATOM 599 CD1 ILE A 45 29.806 10.441 24.573 1.00566.81 C ATOM 0 H ILE A 45 27.353 14.489 23.607 1.00518.33 H new ATOM 0 HA ILE A 45 29.809 14.463 24.884 1.00582.79 H new ATOM 0 HB ILE A 45 28.215 12.541 24.582 1.00474.41 H new ATOM 0 HG12 ILE A 45 31.002 11.897 23.512 1.00516.90 H new ATOM 0 HG13 ILE A 45 30.711 12.305 25.191 1.00516.90 H new ATOM 0 HG21 ILE A 45 28.336 11.261 22.460 1.00760.75 H new ATOM 0 HG22 ILE A 45 27.739 12.914 22.176 1.00760.75 H new ATOM 0 HG23 ILE A 45 29.422 12.495 21.778 1.00760.75 H new ATOM 0 HD11 ILE A 45 30.669 9.844 24.868 1.00566.81 H new ATOM 0 HD12 ILE A 45 29.069 10.433 25.376 1.00566.81 H new ATOM 0 HD13 ILE A 45 29.364 10.019 23.670 1.00566.81 H new ATOM 611 N ALA A 46 31.728 14.547 23.284 1.00999.99 N ATOM 612 CA ALA A 46 32.832 14.803 22.367 1.00999.99 C ATOM 613 C ALA A 46 33.081 13.591 21.477 1.00999.99 C ATOM 614 O ALA A 46 32.214 13.280 20.675 1.00999.99 O ATOM 615 CB ALA A 46 34.103 15.130 23.155 1.00999.99 C ATOM 616 OXT ALA A 46 34.134 12.989 21.608 1.00999.99 O ATOM 0 H ALA A 46 32.003 14.435 24.260 1.00999.99 H new ATOM 0 HA ALA A 46 32.567 15.653 21.738 1.00999.99 H new ATOM 0 HB1 ALA A 46 34.922 15.320 22.462 1.00999.99 H new ATOM 0 HB2 ALA A 46 33.934 16.016 23.768 1.00999.99 H new ATOM 0 HB3 ALA A 46 34.359 14.288 23.798 1.00999.99 H new TER 622 ALA A 46