USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc= 0.0793 (180deg=0.000224) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -28:sc= 0.163 USER MOD Single : A 17 ASN : amide:sc= -14.7! C(o=-15!,f=-31!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= -3.41! (180deg=-3.67!) USER MOD Single : A 25 ASN : amide:sc= -2.03! C(o=-2!,f=-8.8!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 157:sc= 1.77 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.062 -8.428 -1.695 1.00 0.00 N ATOM 2 CA GLU A 1 -7.251 -7.439 -2.454 1.00 0.00 C ATOM 3 C GLU A 1 -5.760 -7.682 -2.257 1.00 0.00 C ATOM 4 O GLU A 1 -5.147 -7.141 -1.336 1.00 0.00 O ATOM 5 CB GLU A 1 -7.624 -6.033 -1.978 1.00 0.00 C ATOM 6 CG GLU A 1 -7.530 -4.980 -3.069 1.00 0.00 C ATOM 7 CD GLU A 1 -8.607 -3.918 -2.951 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.544 -4.110 -2.148 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.512 -2.896 -3.663 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.073 -8.238 -1.848 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.836 -9.388 -2.025 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.845 -8.350 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.463 -7.544 -3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.641 -6.049 -1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.968 -5.751 -1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.550 -4.504 -3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.607 -5.464 -4.043 1.00 0.00 H new ATOM 18 N LEU A 2 -5.180 -8.500 -3.129 1.00 0.00 N ATOM 19 CA LEU A 2 -3.759 -8.815 -3.053 1.00 0.00 C ATOM 20 C LEU A 2 -2.920 -7.709 -3.673 1.00 0.00 C ATOM 21 O LEU A 2 -2.014 -7.169 -3.039 1.00 0.00 O ATOM 22 CB LEU A 2 -3.471 -10.143 -3.756 1.00 0.00 C ATOM 23 CG LEU A 2 -3.239 -11.333 -2.823 1.00 0.00 C ATOM 24 CD1 LEU A 2 -1.981 -11.122 -1.997 1.00 0.00 C ATOM 25 CD2 LEU A 2 -4.445 -11.548 -1.920 1.00 0.00 C ATOM 0 H LEU A 2 -5.673 -8.957 -3.897 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.490 -8.902 -2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.307 -10.376 -4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.591 -10.019 -4.387 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.105 -12.228 -3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.830 -11.977 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.123 -11.020 -2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.086 -10.217 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.261 -12.399 -1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.613 -10.655 -1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.326 -11.745 -2.531 1.00 0.00 H new ATOM 37 N PRO A 3 -3.210 -7.367 -4.930 1.00 0.00 N ATOM 38 CA PRO A 3 -2.480 -6.332 -5.655 1.00 0.00 C ATOM 39 C PRO A 3 -2.986 -4.925 -5.355 1.00 0.00 C ATOM 40 O PRO A 3 -3.512 -4.245 -6.236 1.00 0.00 O ATOM 41 CB PRO A 3 -2.752 -6.705 -7.106 1.00 0.00 C ATOM 42 CG PRO A 3 -4.121 -7.295 -7.090 1.00 0.00 C ATOM 43 CD PRO A 3 -4.271 -7.977 -5.754 1.00 0.00 C ATOM 0 HA PRO A 3 -1.425 -6.299 -5.384 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.704 -5.831 -7.756 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.017 -7.419 -7.477 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.879 -6.523 -7.220 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.248 -8.006 -7.906 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.259 -7.806 -5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.142 -9.056 -5.838 1.00 0.00 H new ATOM 51 N LYS A 4 -2.824 -4.489 -4.107 1.00 0.00 N ATOM 52 CA LYS A 4 -3.265 -3.159 -3.701 1.00 0.00 C ATOM 53 C LYS A 4 -2.221 -2.101 -4.057 1.00 0.00 C ATOM 54 O LYS A 4 -1.033 -2.264 -3.779 1.00 0.00 O ATOM 55 CB LYS A 4 -3.546 -3.128 -2.198 1.00 0.00 C ATOM 56 CG LYS A 4 -2.288 -3.097 -1.346 1.00 0.00 C ATOM 57 CD LYS A 4 -2.304 -4.196 -0.301 1.00 0.00 C ATOM 58 CE LYS A 4 -1.038 -5.036 -0.360 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.056 -6.141 0.639 1.00 0.00 N ATOM 0 H LYS A 4 -2.392 -5.036 -3.363 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.184 -2.931 -4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.153 -2.252 -1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.136 -4.004 -1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.411 -3.211 -1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.202 -2.127 -0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.404 -3.755 0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.174 -4.835 -0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.926 -5.453 -1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.172 -4.399 -0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.082 -6.447 0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.498 -5.806 1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.601 -6.942 0.261 1.00 0.00 H new ATOM 73 N LEU A 5 -2.674 -1.020 -4.681 1.00 0.00 N ATOM 74 CA LEU A 5 -1.787 0.062 -5.081 1.00 0.00 C ATOM 75 C LEU A 5 -2.476 1.432 -5.024 1.00 0.00 C ATOM 76 O LEU A 5 -2.161 2.312 -5.826 1.00 0.00 O ATOM 77 CB LEU A 5 -1.261 -0.191 -6.497 1.00 0.00 C ATOM 78 CG LEU A 5 -2.174 -1.030 -7.393 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.927 -0.138 -8.368 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.365 -2.077 -8.144 1.00 0.00 C ATOM 0 H LEU A 5 -3.654 -0.871 -4.921 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.959 0.081 -4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.089 0.771 -6.980 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.294 -0.688 -6.424 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.901 -1.543 -6.763 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.572 -0.751 -8.998 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.535 0.576 -7.813 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.215 0.400 -8.993 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.030 -2.665 -8.777 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.617 -1.583 -8.764 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.868 -2.734 -7.430 1.00 0.00 H new ATOM 92 N PRO A 6 -3.418 1.654 -4.078 1.00 0.00 N ATOM 93 CA PRO A 6 -4.107 2.939 -3.958 1.00 0.00 C ATOM 94 C PRO A 6 -3.278 3.968 -3.197 1.00 0.00 C ATOM 95 O PRO A 6 -2.076 3.784 -2.996 1.00 0.00 O ATOM 96 CB PRO A 6 -5.363 2.586 -3.171 1.00 0.00 C ATOM 97 CG PRO A 6 -4.958 1.441 -2.307 1.00 0.00 C ATOM 98 CD PRO A 6 -3.882 0.692 -3.054 1.00 0.00 C ATOM 0 HA PRO A 6 -4.305 3.392 -4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.707 3.431 -2.574 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.182 2.311 -3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.587 1.795 -1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.809 0.792 -2.101 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.070 0.393 -2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.273 -0.218 -3.510 1.00 0.00 H new ATOM 106 N ASP A 7 -3.925 5.048 -2.769 1.00 0.00 N ATOM 107 CA ASP A 7 -3.242 6.099 -2.023 1.00 0.00 C ATOM 108 C ASP A 7 -4.201 7.222 -1.639 1.00 0.00 C ATOM 109 O ASP A 7 -4.139 7.749 -0.528 1.00 0.00 O ATOM 110 CB ASP A 7 -2.076 6.661 -2.839 1.00 0.00 C ATOM 111 CG ASP A 7 -2.288 6.519 -4.333 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.292 7.057 -4.846 1.00 0.00 O ATOM 113 OD2 ASP A 7 -1.447 5.870 -4.992 1.00 0.00 O ATOM 0 H ASP A 7 -4.919 5.218 -2.926 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.855 5.656 -1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.940 7.714 -2.594 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.158 6.147 -2.556 1.00 0.00 H new ATOM 118 N ASP A 8 -5.082 7.588 -2.563 1.00 0.00 N ATOM 119 CA ASP A 8 -6.050 8.653 -2.317 1.00 0.00 C ATOM 120 C ASP A 8 -7.450 8.236 -2.753 1.00 0.00 C ATOM 121 O ASP A 8 -8.279 9.079 -3.101 1.00 0.00 O ATOM 122 CB ASP A 8 -5.634 9.927 -3.057 1.00 0.00 C ATOM 123 CG ASP A 8 -4.165 10.253 -2.872 1.00 0.00 C ATOM 124 OD1 ASP A 8 -3.319 9.536 -3.448 1.00 0.00 O ATOM 125 OD2 ASP A 8 -3.860 11.226 -2.150 1.00 0.00 O ATOM 0 H ASP A 8 -5.147 7.164 -3.489 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.069 8.848 -1.245 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.846 9.811 -4.120 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.236 10.763 -2.701 1.00 0.00 H new ATOM 130 N LYS A 9 -7.709 6.935 -2.732 1.00 0.00 N ATOM 131 CA LYS A 9 -9.011 6.407 -3.127 1.00 0.00 C ATOM 132 C LYS A 9 -9.654 5.628 -1.987 1.00 0.00 C ATOM 133 O LYS A 9 -10.743 5.967 -1.522 1.00 0.00 O ATOM 134 CB LYS A 9 -8.862 5.509 -4.356 1.00 0.00 C ATOM 135 CG LYS A 9 -7.433 5.056 -4.605 1.00 0.00 C ATOM 136 CD LYS A 9 -7.267 4.468 -5.996 1.00 0.00 C ATOM 137 CE LYS A 9 -8.221 3.309 -6.230 1.00 0.00 C ATOM 138 NZ LYS A 9 -8.938 3.432 -7.529 1.00 0.00 N ATOM 0 H LYS A 9 -7.035 6.225 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.659 7.248 -3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.497 4.632 -4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.223 6.045 -5.234 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.756 5.902 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.151 4.313 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.444 5.242 -6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.240 4.127 -6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.665 2.372 -6.210 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.947 3.267 -5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.579 2.622 -7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.489 4.314 -7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.248 3.447 -8.307 1.00 0.00 H new ATOM 152 N VAL A 10 -8.968 4.584 -1.542 1.00 0.00 N ATOM 153 CA VAL A 10 -9.458 3.746 -0.453 1.00 0.00 C ATOM 154 C VAL A 10 -8.452 3.713 0.692 1.00 0.00 C ATOM 155 O VAL A 10 -8.815 3.832 1.862 1.00 0.00 O ATOM 156 CB VAL A 10 -9.723 2.307 -0.936 1.00 0.00 C ATOM 157 CG1 VAL A 10 -9.945 1.375 0.244 1.00 0.00 C ATOM 158 CG2 VAL A 10 -10.913 2.270 -1.882 1.00 0.00 C ATOM 0 H VAL A 10 -8.066 4.295 -1.920 1.00 0.00 H new ATOM 0 HA VAL A 10 -10.395 4.179 -0.102 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.843 1.962 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.130 0.365 -0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.059 1.375 0.879 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.805 1.716 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.084 1.245 -2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.800 2.638 -1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.710 2.901 -2.747 1.00 0.00 H new ATOM 168 N LEU A 11 -7.186 3.557 0.332 1.00 0.00 N ATOM 169 CA LEU A 11 -6.095 3.514 1.299 1.00 0.00 C ATOM 170 C LEU A 11 -6.521 2.904 2.634 1.00 0.00 C ATOM 171 O LEU A 11 -6.320 3.509 3.687 1.00 0.00 O ATOM 172 CB LEU A 11 -5.543 4.922 1.529 1.00 0.00 C ATOM 173 CG LEU A 11 -6.567 5.946 2.025 1.00 0.00 C ATOM 174 CD1 LEU A 11 -6.144 6.515 3.371 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.744 7.059 1.004 1.00 0.00 C ATOM 0 H LEU A 11 -6.885 3.457 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.320 2.873 0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.730 4.863 2.253 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.113 5.284 0.595 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.525 5.442 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.884 7.241 3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.070 5.708 4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.175 7.004 3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.475 7.778 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.790 7.561 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.094 6.636 0.062 1.00 0.00 H new ATOM 187 N ILE A 12 -7.091 1.699 2.596 1.00 0.00 N ATOM 188 CA ILE A 12 -7.508 1.031 3.824 1.00 0.00 C ATOM 189 C ILE A 12 -6.303 0.519 4.597 1.00 0.00 C ATOM 190 O ILE A 12 -5.734 -0.519 4.262 1.00 0.00 O ATOM 191 CB ILE A 12 -8.451 -0.164 3.576 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.108 -0.892 2.278 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.897 0.286 3.572 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.961 -2.386 2.456 1.00 0.00 C ATOM 0 H ILE A 12 -7.272 1.174 1.740 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.048 1.786 4.395 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.310 -0.869 4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.887 -0.695 1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.179 -0.487 1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.545 -0.573 3.395 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.142 0.733 4.536 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.047 1.022 2.782 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.717 -2.844 1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.163 -2.591 3.169 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.897 -2.802 2.830 1.00 0.00 H new ATOM 206 N ARG A 13 -5.925 1.242 5.641 1.00 0.00 N ATOM 207 CA ARG A 13 -4.795 0.843 6.467 1.00 0.00 C ATOM 208 C ARG A 13 -4.942 -0.616 6.873 1.00 0.00 C ATOM 209 O ARG A 13 -3.961 -1.288 7.188 1.00 0.00 O ATOM 210 CB ARG A 13 -4.708 1.720 7.716 1.00 0.00 C ATOM 211 CG ARG A 13 -3.726 2.875 7.592 1.00 0.00 C ATOM 212 CD ARG A 13 -3.875 3.857 8.744 1.00 0.00 C ATOM 213 NE ARG A 13 -2.586 4.225 9.325 1.00 0.00 N ATOM 214 CZ ARG A 13 -1.839 3.396 10.045 1.00 0.00 C ATOM 215 NH1 ARG A 13 -2.252 2.156 10.270 1.00 0.00 N ATOM 216 NH2 ARG A 13 -0.681 3.806 10.544 1.00 0.00 N ATOM 0 H ARG A 13 -6.382 2.105 5.936 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.880 0.967 5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.698 2.120 7.937 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.418 1.099 8.564 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.707 2.488 7.572 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.889 3.393 6.647 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.382 4.755 8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.507 3.417 9.515 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.240 5.172 9.169 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.144 1.839 9.890 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.678 1.520 10.823 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.362 4.760 10.375 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.109 3.167 11.097 1.00 0.00 H new ATOM 230 N SER A 14 -6.189 -1.085 6.861 1.00 0.00 N ATOM 231 CA SER A 14 -6.518 -2.460 7.222 1.00 0.00 C ATOM 232 C SER A 14 -5.341 -3.393 7.015 1.00 0.00 C ATOM 233 O SER A 14 -4.585 -3.673 7.945 1.00 0.00 O ATOM 234 CB SER A 14 -7.713 -2.946 6.403 1.00 0.00 C ATOM 235 OG SER A 14 -8.925 -2.776 7.118 1.00 0.00 O ATOM 0 H SER A 14 -6.998 -0.521 6.601 1.00 0.00 H new ATOM 0 HA SER A 14 -6.771 -2.470 8.282 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.761 -2.396 5.463 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.581 -3.998 6.150 1.00 0.00 H new ATOM 0 HG SER A 14 -9.674 -3.093 6.572 1.00 0.00 H new ATOM 241 N ARG A 15 -5.187 -3.871 5.793 1.00 0.00 N ATOM 242 CA ARG A 15 -4.092 -4.776 5.474 1.00 0.00 C ATOM 243 C ARG A 15 -4.113 -5.158 4.008 1.00 0.00 C ATOM 244 O ARG A 15 -3.773 -6.281 3.638 1.00 0.00 O ATOM 245 CB ARG A 15 -4.161 -6.030 6.347 1.00 0.00 C ATOM 246 CG ARG A 15 -5.117 -7.087 5.818 1.00 0.00 C ATOM 247 CD ARG A 15 -6.159 -7.464 6.860 1.00 0.00 C ATOM 248 NE ARG A 15 -7.366 -8.015 6.251 1.00 0.00 N ATOM 249 CZ ARG A 15 -8.475 -8.285 6.932 1.00 0.00 C ATOM 250 NH1 ARG A 15 -8.526 -8.052 8.236 1.00 0.00 N ATOM 251 NH2 ARG A 15 -9.532 -8.785 6.309 1.00 0.00 N ATOM 0 H ARG A 15 -5.801 -3.651 5.009 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.156 -4.256 5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.163 -6.462 6.428 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.468 -5.746 7.354 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.614 -6.715 4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.555 -7.974 5.525 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.735 -8.194 7.549 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.419 -6.584 7.448 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.358 -8.203 5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.714 -7.665 8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.377 -8.259 8.758 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.495 -8.963 5.305 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.382 -8.992 6.833 1.00 0.00 H new ATOM 265 N SER A 16 -4.510 -4.210 3.181 1.00 0.00 N ATOM 266 CA SER A 16 -4.572 -4.439 1.740 1.00 0.00 C ATOM 267 C SER A 16 -4.621 -3.131 0.969 1.00 0.00 C ATOM 268 O SER A 16 -5.404 -2.989 0.030 1.00 0.00 O ATOM 269 CB SER A 16 -5.792 -5.285 1.385 1.00 0.00 C ATOM 270 OG SER A 16 -5.890 -6.420 2.228 1.00 0.00 O ATOM 0 H SER A 16 -4.795 -3.276 3.475 1.00 0.00 H new ATOM 0 HA SER A 16 -3.665 -4.972 1.456 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.695 -4.682 1.476 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.726 -5.605 0.345 1.00 0.00 H new ATOM 0 HG SER A 16 -4.995 -6.683 2.528 1.00 0.00 H new ATOM 276 N ASN A 17 -3.788 -2.177 1.361 1.00 0.00 N ATOM 277 CA ASN A 17 -3.761 -0.893 0.686 1.00 0.00 C ATOM 278 C ASN A 17 -2.452 -0.155 0.915 1.00 0.00 C ATOM 279 O ASN A 17 -1.624 -0.558 1.731 1.00 0.00 O ATOM 280 CB ASN A 17 -4.918 -0.037 1.169 1.00 0.00 C ATOM 281 CG ASN A 17 -5.947 0.197 0.082 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.497 1.288 -0.042 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.217 -0.832 -0.713 1.00 0.00 N ATOM 0 H ASN A 17 -3.130 -2.268 2.135 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.853 -1.081 -0.384 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.395 -0.521 2.021 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.537 0.922 1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.904 -0.732 -1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.737 -1.722 -0.576 1.00 0.00 H new ATOM 290 N CYS A 18 -2.287 0.939 0.181 1.00 0.00 N ATOM 291 CA CYS A 18 -1.099 1.770 0.276 1.00 0.00 C ATOM 292 C CYS A 18 -1.505 3.228 0.445 1.00 0.00 C ATOM 293 O CYS A 18 -2.146 3.806 -0.432 1.00 0.00 O ATOM 294 CB CYS A 18 -0.235 1.599 -0.977 1.00 0.00 C ATOM 295 SG CYS A 18 -0.634 0.115 -1.952 1.00 0.00 S ATOM 0 H CYS A 18 -2.974 1.272 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.515 1.463 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.351 2.479 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.813 1.556 -0.680 1.00 0.00 H new ATOM 300 N PRO A 19 -1.147 3.838 1.584 1.00 0.00 N ATOM 301 CA PRO A 19 -1.490 5.230 1.874 1.00 0.00 C ATOM 302 C PRO A 19 -0.932 6.193 0.837 1.00 0.00 C ATOM 303 O PRO A 19 -0.212 5.796 -0.080 1.00 0.00 O ATOM 304 CB PRO A 19 -0.851 5.490 3.244 1.00 0.00 C ATOM 305 CG PRO A 19 0.165 4.415 3.405 1.00 0.00 C ATOM 306 CD PRO A 19 -0.393 3.224 2.682 1.00 0.00 C ATOM 0 HA PRO A 19 -2.568 5.388 1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.391 6.477 3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.595 5.453 4.040 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.124 4.716 2.984 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.335 4.191 4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.396 2.567 2.314 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.034 2.622 3.327 1.00 0.00 H new ATOM 314 N LYS A 20 -1.274 7.460 0.996 1.00 0.00 N ATOM 315 CA LYS A 20 -0.821 8.506 0.090 1.00 0.00 C ATOM 316 C LYS A 20 0.702 8.571 0.040 1.00 0.00 C ATOM 317 O LYS A 20 1.377 8.379 1.052 1.00 0.00 O ATOM 318 CB LYS A 20 -1.370 9.849 0.554 1.00 0.00 C ATOM 319 CG LYS A 20 -1.106 10.106 2.025 1.00 0.00 C ATOM 320 CD LYS A 20 -1.713 11.422 2.482 1.00 0.00 C ATOM 321 CE LYS A 20 -0.640 12.444 2.817 1.00 0.00 C ATOM 322 NZ LYS A 20 -0.929 13.771 2.207 1.00 0.00 N ATOM 0 H LYS A 20 -1.871 7.794 1.753 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.187 8.276 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.920 10.646 -0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.444 9.883 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.519 9.289 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.031 10.119 2.205 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.361 11.816 1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.339 11.250 3.357 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.565 12.550 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.327 12.085 2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.174 14.441 2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.976 13.675 1.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.839 14.126 2.563 1.00 0.00 H new ATOM 336 N GLY A 21 1.233 8.849 -1.143 1.00 0.00 N ATOM 337 CA GLY A 21 2.672 8.945 -1.312 1.00 0.00 C ATOM 338 C GLY A 21 3.408 7.863 -0.554 1.00 0.00 C ATOM 339 O GLY A 21 4.412 8.127 0.108 1.00 0.00 O ATOM 0 H GLY A 21 0.692 9.011 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.917 8.875 -2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.012 9.922 -0.970 1.00 0.00 H new ATOM 343 N LYS A 22 2.900 6.644 -0.650 1.00 0.00 N ATOM 344 CA LYS A 22 3.498 5.510 0.030 1.00 0.00 C ATOM 345 C LYS A 22 4.352 4.680 -0.922 1.00 0.00 C ATOM 346 O LYS A 22 4.700 5.128 -2.015 1.00 0.00 O ATOM 347 CB LYS A 22 2.408 4.641 0.652 1.00 0.00 C ATOM 348 CG LYS A 22 1.924 3.517 -0.247 1.00 0.00 C ATOM 349 CD LYS A 22 1.725 3.976 -1.692 1.00 0.00 C ATOM 350 CE LYS A 22 2.485 3.111 -2.694 1.00 0.00 C ATOM 351 NZ LYS A 22 2.331 1.653 -2.441 1.00 0.00 N ATOM 0 H LYS A 22 2.069 6.416 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 22 4.148 5.892 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.785 4.212 1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.560 5.273 0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.645 2.700 -0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.984 3.124 0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.662 3.955 -1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.053 5.011 -1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.134 3.338 -3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.543 3.370 -2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.009 1.125 -3.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.513 1.454 -1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.363 1.359 -2.682 1.00 0.00 H new ATOM 365 N VAL A 23 4.688 3.472 -0.490 1.00 0.00 N ATOM 366 CA VAL A 23 5.502 2.570 -1.280 1.00 0.00 C ATOM 367 C VAL A 23 5.379 1.136 -0.774 1.00 0.00 C ATOM 368 O VAL A 23 5.451 0.882 0.422 1.00 0.00 O ATOM 369 CB VAL A 23 6.970 2.991 -1.243 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.317 3.768 -2.501 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.264 3.814 0.002 1.00 0.00 C ATOM 0 H VAL A 23 4.404 3.095 0.414 1.00 0.00 H new ATOM 0 HA VAL A 23 5.139 2.618 -2.307 1.00 0.00 H new ATOM 0 HB VAL A 23 7.591 2.096 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.365 4.065 -2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.145 3.140 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.690 4.657 -2.564 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.315 4.103 0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.642 4.709 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.046 3.221 0.890 1.00 0.00 H new ATOM 381 N TRP A 24 5.183 0.199 -1.683 1.00 0.00 N ATOM 382 CA TRP A 24 5.041 -1.195 -1.307 1.00 0.00 C ATOM 383 C TRP A 24 6.389 -1.876 -1.139 1.00 0.00 C ATOM 384 O TRP A 24 7.435 -1.329 -1.488 1.00 0.00 O ATOM 385 CB TRP A 24 4.198 -1.906 -2.352 1.00 0.00 C ATOM 386 CG TRP A 24 4.288 -3.407 -2.359 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.055 -4.184 -3.176 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.564 -4.312 -1.526 1.00 0.00 C ATOM 389 NE1 TRP A 24 4.830 -5.513 -2.920 1.00 0.00 N ATOM 390 CE2 TRP A 24 3.920 -5.618 -1.908 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.649 -4.142 -0.500 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.383 -6.745 -1.297 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.123 -5.261 0.115 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.488 -6.546 -0.286 1.00 0.00 C ATOM 0 H TRP A 24 5.119 0.377 -2.685 1.00 0.00 H new ATOM 0 HA TRP A 24 4.543 -1.247 -0.339 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.156 -1.625 -2.203 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.489 -1.539 -3.336 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.742 -3.807 -3.919 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.270 -6.294 -3.406 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.352 -3.152 -0.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.663 -7.740 -1.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.416 -5.139 0.922 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.054 -7.400 0.213 1.00 0.00 H new ATOM 405 N ASN A 25 6.336 -3.073 -0.586 1.00 0.00 N ATOM 406 CA ASN A 25 7.522 -3.877 -0.328 1.00 0.00 C ATOM 407 C ASN A 25 7.160 -5.355 -0.414 1.00 0.00 C ATOM 408 O ASN A 25 6.002 -5.695 -0.592 1.00 0.00 O ATOM 409 CB ASN A 25 8.096 -3.521 1.056 1.00 0.00 C ATOM 410 CG ASN A 25 8.626 -4.719 1.827 1.00 0.00 C ATOM 411 OD1 ASN A 25 7.871 -5.621 2.192 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.929 -4.729 2.083 1.00 0.00 N ATOM 0 H ASN A 25 5.465 -3.520 -0.300 1.00 0.00 H new ATOM 0 HA ASN A 25 8.286 -3.667 -1.076 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.901 -2.797 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.320 -3.035 1.647 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.341 -5.505 2.601 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.518 -3.961 1.762 1.00 0.00 H new ATOM 419 N GLY A 26 8.155 -6.222 -0.298 1.00 0.00 N ATOM 420 CA GLY A 26 7.916 -7.653 -0.376 1.00 0.00 C ATOM 421 C GLY A 26 6.521 -8.079 0.071 1.00 0.00 C ATOM 422 O GLY A 26 5.953 -9.015 -0.491 1.00 0.00 O ATOM 0 H GLY A 26 9.130 -5.960 -0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.072 -7.981 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.655 -8.168 0.238 1.00 0.00 H new ATOM 426 N PHE A 27 5.962 -7.403 1.078 1.00 0.00 N ATOM 427 CA PHE A 27 4.636 -7.740 1.569 1.00 0.00 C ATOM 428 C PHE A 27 4.053 -6.608 2.410 1.00 0.00 C ATOM 429 O PHE A 27 3.570 -6.844 3.518 1.00 0.00 O ATOM 430 CB PHE A 27 4.687 -9.027 2.391 1.00 0.00 C ATOM 431 CG PHE A 27 3.904 -10.154 1.781 1.00 0.00 C ATOM 432 CD1 PHE A 27 2.560 -9.998 1.485 1.00 0.00 C ATOM 433 CD2 PHE A 27 4.511 -11.368 1.502 1.00 0.00 C ATOM 434 CE1 PHE A 27 1.836 -11.030 0.922 1.00 0.00 C ATOM 435 CE2 PHE A 27 3.792 -12.404 0.940 1.00 0.00 C ATOM 436 CZ PHE A 27 2.452 -12.235 0.649 1.00 0.00 C ATOM 0 H PHE A 27 6.409 -6.625 1.563 1.00 0.00 H new ATOM 0 HA PHE A 27 3.988 -7.891 0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.726 -9.336 2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.303 -8.826 3.391 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.073 -9.058 1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.558 -11.505 1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.789 -10.895 0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.277 -13.346 0.728 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.888 -13.044 0.209 1.00 0.00 H new ATOM 446 N ASP A 28 4.106 -5.377 1.902 1.00 0.00 N ATOM 447 CA ASP A 28 3.579 -4.237 2.662 1.00 0.00 C ATOM 448 C ASP A 28 3.488 -2.987 1.810 1.00 0.00 C ATOM 449 O ASP A 28 4.440 -2.625 1.131 1.00 0.00 O ATOM 450 CB ASP A 28 4.472 -3.947 3.853 1.00 0.00 C ATOM 451 CG ASP A 28 4.195 -4.859 5.032 1.00 0.00 C ATOM 452 OD1 ASP A 28 3.098 -4.751 5.621 1.00 0.00 O ATOM 453 OD2 ASP A 28 5.073 -5.683 5.367 1.00 0.00 O ATOM 0 H ASP A 28 4.498 -5.143 0.990 1.00 0.00 H new ATOM 0 HA ASP A 28 2.577 -4.507 2.995 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.515 -4.054 3.554 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.334 -2.911 4.161 1.00 0.00 H new ATOM 458 N CYS A 29 2.335 -2.333 1.845 1.00 0.00 N ATOM 459 CA CYS A 29 2.119 -1.126 1.061 1.00 0.00 C ATOM 460 C CYS A 29 2.157 0.094 1.964 1.00 0.00 C ATOM 461 O CYS A 29 1.150 0.449 2.567 1.00 0.00 O ATOM 462 CB CYS A 29 0.764 -1.203 0.371 1.00 0.00 C ATOM 463 SG CYS A 29 0.841 -1.176 -1.447 1.00 0.00 S ATOM 0 H CYS A 29 1.534 -2.619 2.409 1.00 0.00 H new ATOM 0 HA CYS A 29 2.907 -1.042 0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.261 -2.117 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.150 -0.368 0.709 1.00 0.00 H new ATOM 468 N LYS A 30 3.319 0.726 2.072 1.00 0.00 N ATOM 469 CA LYS A 30 3.450 1.890 2.937 1.00 0.00 C ATOM 470 C LYS A 30 4.689 2.731 2.622 1.00 0.00 C ATOM 471 O LYS A 30 5.717 2.213 2.198 1.00 0.00 O ATOM 472 CB LYS A 30 3.482 1.430 4.387 1.00 0.00 C ATOM 473 CG LYS A 30 2.334 1.985 5.204 1.00 0.00 C ATOM 474 CD LYS A 30 1.100 1.086 5.207 1.00 0.00 C ATOM 475 CE LYS A 30 1.461 -0.392 5.241 1.00 0.00 C ATOM 476 NZ LYS A 30 0.334 -1.233 5.734 1.00 0.00 N ATOM 0 H LYS A 30 4.171 0.458 1.580 1.00 0.00 H new ATOM 0 HA LYS A 30 2.588 2.533 2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.451 0.341 4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.425 1.736 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.668 2.134 6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.060 2.964 4.812 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.481 1.326 6.071 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.502 1.291 4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.746 -0.718 4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.330 -0.538 5.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.623 -2.232 5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.078 -0.940 6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.487 -1.115 5.107 1.00 0.00 H new ATOM 490 N SER A 31 4.574 4.038 2.838 1.00 0.00 N ATOM 491 CA SER A 31 5.670 4.973 2.580 1.00 0.00 C ATOM 492 C SER A 31 7.033 4.380 2.925 1.00 0.00 C ATOM 493 O SER A 31 7.132 3.367 3.617 1.00 0.00 O ATOM 494 CB SER A 31 5.458 6.268 3.363 1.00 0.00 C ATOM 495 OG SER A 31 4.551 6.076 4.435 1.00 0.00 O ATOM 0 H SER A 31 3.726 4.479 3.194 1.00 0.00 H new ATOM 0 HA SER A 31 5.663 5.183 1.511 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.413 6.622 3.750 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.078 7.042 2.696 1.00 0.00 H new ATOM 0 HG SER A 31 4.706 6.759 5.121 1.00 0.00 H new ATOM 501 N PRO A 32 8.109 5.027 2.442 1.00 0.00 N ATOM 502 CA PRO A 32 9.484 4.589 2.686 1.00 0.00 C ATOM 503 C PRO A 32 9.875 4.736 4.146 1.00 0.00 C ATOM 504 O PRO A 32 10.923 4.252 4.572 1.00 0.00 O ATOM 505 CB PRO A 32 10.336 5.517 1.807 1.00 0.00 C ATOM 506 CG PRO A 32 9.372 6.194 0.888 1.00 0.00 C ATOM 507 CD PRO A 32 8.067 6.246 1.626 1.00 0.00 C ATOM 0 HA PRO A 32 9.618 3.533 2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.877 6.244 2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.081 4.952 1.247 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.715 7.196 0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.270 5.642 -0.047 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.985 7.142 2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.216 6.248 0.945 1.00 0.00 H new ATOM 515 N PHE A 33 9.012 5.387 4.912 1.00 0.00 N ATOM 516 CA PHE A 33 9.252 5.574 6.332 1.00 0.00 C ATOM 517 C PHE A 33 9.318 4.214 7.002 1.00 0.00 C ATOM 518 O PHE A 33 9.931 4.043 8.056 1.00 0.00 O ATOM 519 CB PHE A 33 8.138 6.418 6.946 1.00 0.00 C ATOM 520 CG PHE A 33 7.580 7.442 6.000 1.00 0.00 C ATOM 521 CD1 PHE A 33 8.383 8.007 5.024 1.00 0.00 C ATOM 522 CD2 PHE A 33 6.253 7.832 6.081 1.00 0.00 C ATOM 523 CE1 PHE A 33 7.875 8.946 4.147 1.00 0.00 C ATOM 524 CE2 PHE A 33 5.738 8.770 5.205 1.00 0.00 C ATOM 525 CZ PHE A 33 6.550 9.327 4.236 1.00 0.00 C ATOM 0 H PHE A 33 8.140 5.794 4.573 1.00 0.00 H new ATOM 0 HA PHE A 33 10.196 6.098 6.481 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.333 5.761 7.276 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.521 6.923 7.833 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.419 7.710 4.947 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.614 7.399 6.836 1.00 0.00 H new ATOM 0 HE1 PHE A 33 8.513 9.382 3.393 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.702 9.067 5.278 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.150 10.059 3.550 1.00 0.00 H new ATOM 535 N ALA A 34 8.683 3.245 6.354 1.00 0.00 N ATOM 536 CA ALA A 34 8.653 1.877 6.832 1.00 0.00 C ATOM 537 C ALA A 34 9.881 1.119 6.347 1.00 0.00 C ATOM 538 O ALA A 34 10.960 1.694 6.211 1.00 0.00 O ATOM 539 CB ALA A 34 7.373 1.205 6.360 1.00 0.00 C ATOM 0 H ALA A 34 8.175 3.390 5.482 1.00 0.00 H new ATOM 0 HA ALA A 34 8.669 1.872 7.922 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.349 0.176 6.719 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.512 1.746 6.752 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.340 1.210 5.271 1.00 0.00 H new ATOM 545 N PHE A 35 9.694 -0.170 6.100 1.00 0.00 N ATOM 546 CA PHE A 35 10.760 -1.060 5.630 1.00 0.00 C ATOM 547 C PHE A 35 11.935 -0.281 5.041 1.00 0.00 C ATOM 548 O PHE A 35 12.005 -0.065 3.831 1.00 0.00 O ATOM 549 CB PHE A 35 10.209 -2.009 4.560 1.00 0.00 C ATOM 550 CG PHE A 35 8.760 -1.772 4.228 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.756 -2.256 5.051 1.00 0.00 C ATOM 552 CD2 PHE A 35 8.403 -1.061 3.092 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.425 -2.039 4.747 1.00 0.00 C ATOM 554 CE2 PHE A 35 7.074 -0.841 2.783 1.00 0.00 C ATOM 555 CZ PHE A 35 6.084 -1.331 3.612 1.00 0.00 C ATOM 0 H PHE A 35 8.794 -0.636 6.219 1.00 0.00 H new ATOM 0 HA PHE A 35 11.119 -1.622 6.492 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.803 -1.902 3.652 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.331 -3.037 4.901 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.016 -2.810 5.941 1.00 0.00 H new ATOM 0 HD2 PHE A 35 9.173 -0.674 2.441 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.653 -2.423 5.397 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.810 -0.287 1.894 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.045 -1.161 3.373 1.00 0.00 H new ATOM 565 N SER A 36 12.857 0.138 5.903 1.00 0.00 N ATOM 566 CA SER A 36 14.028 0.890 5.465 1.00 0.00 C ATOM 567 C SER A 36 14.956 0.015 4.629 1.00 0.00 C ATOM 568 O SER A 36 15.277 -1.104 5.078 1.00 0.00 O ATOM 569 CB SER A 36 14.787 1.447 6.671 1.00 0.00 C ATOM 570 OG SER A 36 15.815 2.333 6.262 1.00 0.00 O ATOM 571 OXT SER A 36 15.354 0.457 3.530 1.00 0.00 O ATOM 0 H SER A 36 12.816 -0.030 6.908 1.00 0.00 H new ATOM 0 HA SER A 36 13.683 1.719 4.847 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.094 1.969 7.331 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.217 0.626 7.245 1.00 0.00 H new ATOM 0 HG SER A 36 16.284 2.676 7.051 1.00 0.00 H new TER 577 SER A 36