USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 298 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 NoAdj-H: A 30 LYS HZ1 : A 30 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 30 LYS HZ2 : A 30 LYS NZ : cyclic :(NH2R) USER MOD NoAdj-H: A 30 LYS HZ3 : A 30 LYS NZ : cyclic :(NH2R) USER MOD Set 1.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.935 K(o=0.93,f=-5.2!) USER MOD Single : A 5 SER OG : rot 180:sc=9.87e-05 USER MOD Single : A 13 SER OG : rot -177:sc= -31.7! USER MOD Single : A 15 SER OG : rot 180:sc= -33.9! USER MOD Single : A 17 THR OG1 : rot 69:sc= -5.17! USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0255) USER MOD Single : A 21 LYS NZ :NH3+ 170:sc= -33.7! (180deg=-33.8!) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.462 USER MOD Single : A 27 SER OG : rot 26:sc= -32.4! USER MOD Single : A 31 GLN : amide:sc= -0.0117 X(o=-0.012,f=-0.2) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -81:sc= 0.748 USER MOD Single : A 40 GLN : amide:sc= -0.264 K(o=-0.26,f=-3!) USER MOD Single : A 43 ASN : amide:sc= -4.5! K(o=-4.5!,f=-0.96) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 46 ASN : amide:sc= -0.0401 K(o=-0.04,f=-1.1) USER MOD Single : A 50 THR OG1 : rot 77:sc= -8.75! USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0013 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N PRO A 4 2.320 -10.677 -4.699 1.00 0.68 N ATOM 32 CA PRO A 4 2.738 -9.772 -5.717 1.00 0.63 C ATOM 33 C PRO A 4 3.944 -9.019 -5.177 1.00 0.65 C ATOM 34 O PRO A 4 3.917 -8.565 -4.034 1.00 0.70 O ATOM 35 CB PRO A 4 1.555 -8.854 -5.905 1.00 0.70 C ATOM 36 CG PRO A 4 0.480 -9.464 -5.150 1.00 0.76 C ATOM 37 CD PRO A 4 1.064 -10.314 -4.121 1.00 0.71 C ATOM 0 HA PRO A 4 3.022 -10.239 -6.660 1.00 0.63 H new ATOM 0 HB2 PRO A 4 1.773 -7.850 -5.540 1.00 0.70 H new ATOM 0 HB3 PRO A 4 1.293 -8.760 -6.959 1.00 0.70 H new ATOM 0 HG2 PRO A 4 -0.148 -8.697 -4.697 1.00 0.76 H new ATOM 0 HG3 PRO A 4 -0.160 -10.051 -5.809 1.00 0.76 H new ATOM 0 HD2 PRO A 4 1.189 -9.782 -3.178 1.00 0.71 H new ATOM 0 HD3 PRO A 4 0.444 -11.187 -3.915 1.00 0.71 H new ATOM 45 N SER A 5 4.988 -8.872 -5.943 1.00 0.65 N ATOM 46 CA SER A 5 6.212 -8.226 -5.521 1.00 0.67 C ATOM 47 C SER A 5 6.034 -6.743 -5.220 1.00 0.67 C ATOM 48 O SER A 5 6.893 -6.122 -4.652 1.00 0.77 O ATOM 49 CB SER A 5 7.279 -8.453 -6.529 1.00 0.77 C ATOM 50 OG SER A 5 7.271 -9.507 -6.903 1.00 1.20 O ATOM 0 H SER A 5 5.018 -9.206 -6.906 1.00 0.65 H new ATOM 0 HA SER A 5 6.510 -8.683 -4.577 1.00 0.67 H new ATOM 0 HB2 SER A 5 7.143 -7.768 -7.366 1.00 0.77 H new ATOM 0 HB3 SER A 5 8.251 -8.229 -6.089 1.00 0.77 H new ATOM 0 HG SER A 5 7.983 -9.624 -7.566 1.00 1.20 H new ATOM 56 N LEU A 6 4.918 -6.189 -5.584 1.00 0.69 N ATOM 57 CA LEU A 6 4.622 -4.800 -5.302 1.00 0.68 C ATOM 58 C LEU A 6 4.260 -4.580 -3.841 1.00 0.71 C ATOM 59 O LEU A 6 4.141 -3.494 -3.406 1.00 0.84 O ATOM 60 CB LEU A 6 3.552 -4.223 -6.226 1.00 0.72 C ATOM 61 CG LEU A 6 3.152 -4.450 -7.133 1.00 1.27 C ATOM 62 CD1 LEU A 6 2.155 -4.022 -7.458 1.00 1.65 C ATOM 63 CD2 LEU A 6 3.567 -4.125 -7.681 1.00 2.09 C ATOM 0 H LEU A 6 4.179 -6.681 -6.087 1.00 0.69 H new ATOM 0 HA LEU A 6 5.543 -4.252 -5.503 1.00 0.68 H new ATOM 0 HB2 LEU A 6 2.674 -4.189 -5.581 1.00 0.72 H new ATOM 0 HB3 LEU A 6 3.886 -3.195 -6.364 1.00 0.72 H new ATOM 0 HG LEU A 6 3.090 -5.531 -7.011 1.00 1.27 H new ATOM 0 HD11 LEU A 6 1.910 -4.388 -8.455 1.00 1.65 H new ATOM 0 HD12 LEU A 6 1.380 -4.332 -6.757 1.00 1.65 H new ATOM 0 HD13 LEU A 6 2.214 -2.934 -7.475 1.00 1.65 H new ATOM 0 HD21 LEU A 6 3.139 -4.368 -8.654 1.00 2.09 H new ATOM 0 HD22 LEU A 6 3.567 -3.044 -7.544 1.00 2.09 H new ATOM 0 HD23 LEU A 6 4.590 -4.497 -7.632 1.00 2.09 H new ATOM 74 N CYS A 7 4.100 -5.636 -3.099 1.00 0.65 N ATOM 75 CA CYS A 7 3.793 -5.596 -1.688 1.00 0.69 C ATOM 76 C CYS A 7 5.082 -5.525 -0.885 1.00 0.72 C ATOM 77 O CYS A 7 5.107 -5.303 0.241 1.00 0.91 O ATOM 78 CB CYS A 7 3.055 -6.878 -1.331 1.00 0.73 C ATOM 79 SG CYS A 7 1.705 -7.186 -1.690 1.00 0.83 S ATOM 0 H CYS A 7 4.181 -6.584 -3.466 1.00 0.65 H new ATOM 0 HA CYS A 7 3.182 -4.722 -1.461 1.00 0.69 H new ATOM 0 HB2 CYS A 7 3.661 -7.691 -1.730 1.00 0.73 H new ATOM 0 HB3 CYS A 7 3.098 -6.953 -0.244 1.00 0.73 H new ATOM 84 N ASP A 8 6.143 -5.707 -1.513 1.00 0.67 N ATOM 85 CA ASP A 8 7.468 -5.725 -0.924 1.00 0.73 C ATOM 86 C ASP A 8 8.122 -4.405 -1.082 1.00 0.77 C ATOM 87 O ASP A 8 9.164 -4.201 -0.660 1.00 1.06 O ATOM 88 CB ASP A 8 8.306 -6.822 -1.564 1.00 0.76 C ATOM 89 CG ASP A 8 9.554 -7.076 -0.972 1.00 0.94 C ATOM 90 OD1 ASP A 8 9.874 -7.234 -0.674 1.00 1.86 O ATOM 91 OD2 ASP A 8 10.240 -7.163 -0.811 1.00 1.08 O ATOM 0 H ASP A 8 6.157 -5.862 -2.521 1.00 0.67 H new ATOM 0 HA ASP A 8 7.378 -5.933 0.142 1.00 0.73 H new ATOM 0 HB2 ASP A 8 7.727 -7.746 -1.552 1.00 0.76 H new ATOM 0 HB3 ASP A 8 8.470 -6.562 -2.610 1.00 0.76 H new ATOM 96 N LEU A 9 7.454 -3.520 -1.692 1.00 0.66 N ATOM 97 CA LEU A 9 7.860 -2.256 -2.023 1.00 0.84 C ATOM 98 C LEU A 9 7.731 -1.377 -0.949 1.00 0.87 C ATOM 99 O LEU A 9 6.887 -1.455 -0.328 1.00 0.95 O ATOM 100 CB LEU A 9 7.095 -1.681 -3.073 1.00 1.04 C ATOM 101 CG LEU A 9 7.124 -1.438 -3.870 1.00 1.49 C ATOM 102 CD1 LEU A 9 7.242 -0.875 -4.019 1.00 2.10 C ATOM 103 CD2 LEU A 9 7.573 -1.656 -4.336 1.00 2.13 C ATOM 0 H LEU A 9 6.499 -3.702 -2.000 1.00 0.66 H new ATOM 0 HA LEU A 9 8.899 -2.381 -2.329 1.00 0.84 H new ATOM 0 HB2 LEU A 9 6.245 -2.363 -3.100 1.00 1.04 H new ATOM 0 HB3 LEU A 9 6.752 -0.764 -2.594 1.00 1.04 H new ATOM 0 HG LEU A 9 6.116 -1.851 -3.898 1.00 1.49 H new ATOM 0 HD11 LEU A 9 7.231 -0.776 -5.104 1.00 2.10 H new ATOM 0 HD12 LEU A 9 6.487 -0.218 -3.587 1.00 2.10 H new ATOM 0 HD13 LEU A 9 8.225 -0.596 -3.639 1.00 2.10 H new ATOM 0 HD21 LEU A 9 7.372 -1.169 -5.290 1.00 2.13 H new ATOM 0 HD22 LEU A 9 8.584 -1.412 -4.009 1.00 2.13 H new ATOM 0 HD23 LEU A 9 7.480 -2.736 -4.453 1.00 2.13 H new ATOM 106 N PRO A 10 8.583 -0.566 -0.691 1.00 1.22 N ATOM 107 CA PRO A 10 8.560 0.356 0.311 1.00 1.46 C ATOM 108 C PRO A 10 7.569 1.368 0.298 1.00 1.06 C ATOM 109 O PRO A 10 7.132 1.758 -0.682 1.00 0.85 O ATOM 110 CB PRO A 10 9.702 1.047 0.213 1.00 1.99 C ATOM 111 CG PRO A 10 10.296 0.382 -0.732 1.00 2.16 C ATOM 112 CD PRO A 10 9.662 -0.497 -1.360 1.00 1.65 C ATOM 0 HA PRO A 10 8.375 -0.246 1.201 1.00 1.46 H new ATOM 0 HB2 PRO A 10 9.535 2.090 -0.055 1.00 1.99 H new ATOM 0 HB3 PRO A 10 10.270 1.044 1.143 1.00 1.99 H new ATOM 0 HG2 PRO A 10 10.660 1.106 -1.461 1.00 2.16 H new ATOM 0 HG3 PRO A 10 11.171 -0.097 -0.294 1.00 2.16 H new ATOM 0 HD2 PRO A 10 9.483 -0.210 -2.396 1.00 1.65 H new ATOM 0 HD3 PRO A 10 10.193 -1.449 -1.380 1.00 1.65 H new ATOM 120 N ALA A 11 7.223 1.715 1.385 1.00 1.16 N ATOM 121 CA ALA A 11 6.398 2.774 1.577 1.00 1.07 C ATOM 122 C ALA A 11 7.216 3.986 1.271 1.00 0.97 C ATOM 123 O ALA A 11 8.165 4.333 1.947 1.00 1.06 O ATOM 124 CB ALA A 11 5.986 2.834 2.873 1.00 1.52 C ATOM 0 H ALA A 11 7.514 1.252 2.246 1.00 1.16 H new ATOM 0 HA ALA A 11 5.511 2.697 0.948 1.00 1.07 H new ATOM 0 HB1 ALA A 11 5.325 3.691 3.005 1.00 1.52 H new ATOM 0 HB2 ALA A 11 5.450 1.920 3.127 1.00 1.52 H new ATOM 0 HB3 ALA A 11 6.853 2.940 3.526 1.00 1.52 H new ATOM 130 N ASP A 12 6.834 4.588 0.225 1.00 0.82 N ATOM 131 CA ASP A 12 7.524 5.756 -0.191 1.00 0.70 C ATOM 132 C ASP A 12 6.590 6.931 -0.141 1.00 0.68 C ATOM 133 O ASP A 12 5.460 6.831 -0.585 1.00 0.72 O ATOM 134 CB ASP A 12 8.171 5.610 -1.552 1.00 0.69 C ATOM 135 CG ASP A 12 9.093 6.728 -1.862 1.00 0.58 C ATOM 136 OD1 ASP A 12 9.655 7.336 -1.504 1.00 1.04 O ATOM 137 OD2 ASP A 12 9.298 7.004 -2.459 1.00 1.16 O ATOM 0 H ASP A 12 6.052 4.304 -0.366 1.00 0.82 H new ATOM 0 HA ASP A 12 8.349 5.922 0.502 1.00 0.70 H new ATOM 0 HB2 ASP A 12 8.719 4.669 -1.592 1.00 0.69 H new ATOM 0 HB3 ASP A 12 7.396 5.559 -2.316 1.00 0.69 H new ATOM 142 N SER A 13 7.038 8.006 0.395 1.00 0.65 N ATOM 143 CA SER A 13 6.185 9.125 0.662 1.00 0.67 C ATOM 144 C SER A 13 6.204 10.127 -0.452 1.00 0.54 C ATOM 145 O SER A 13 5.273 10.896 -0.641 1.00 0.64 O ATOM 146 CB SER A 13 6.576 9.761 1.978 1.00 0.74 C ATOM 147 OG SER A 13 6.831 9.319 2.647 1.00 1.42 O ATOM 0 H SER A 13 8.012 8.144 0.666 1.00 0.65 H new ATOM 0 HA SER A 13 5.160 8.761 0.733 1.00 0.67 H new ATOM 0 HB2 SER A 13 7.375 10.468 1.753 1.00 0.74 H new ATOM 0 HB3 SER A 13 5.716 10.346 2.305 1.00 0.74 H new ATOM 0 HG SER A 13 6.988 9.926 3.400 1.00 1.42 H new ATOM 150 N GLY A 14 7.233 10.081 -1.214 1.00 0.44 N ATOM 151 CA GLY A 14 7.418 11.064 -2.194 1.00 0.46 C ATOM 152 C GLY A 14 7.869 12.341 -1.585 1.00 0.48 C ATOM 153 O GLY A 14 7.864 12.482 -0.394 1.00 0.56 O ATOM 0 H GLY A 14 7.959 9.366 -1.171 1.00 0.44 H new ATOM 0 HA2 GLY A 14 8.154 10.723 -2.922 1.00 0.46 H new ATOM 0 HA3 GLY A 14 6.485 11.224 -2.735 1.00 0.46 H new ATOM 157 N SER A 15 8.279 13.254 -2.335 1.00 0.61 N ATOM 158 CA SER A 15 8.688 14.498 -1.828 1.00 0.73 C ATOM 159 C SER A 15 7.857 15.671 -2.345 1.00 0.67 C ATOM 160 O SER A 15 8.333 16.791 -2.505 1.00 0.76 O ATOM 161 CB SER A 15 10.102 14.666 -1.910 1.00 1.04 C ATOM 162 OG SER A 15 10.594 14.307 -1.540 1.00 1.84 O ATOM 0 H SER A 15 8.347 13.170 -3.349 1.00 0.61 H new ATOM 0 HA SER A 15 8.468 14.498 -0.760 1.00 0.73 H new ATOM 0 HB2 SER A 15 10.354 14.509 -2.959 1.00 1.04 H new ATOM 0 HB3 SER A 15 10.284 15.718 -1.692 1.00 1.04 H new ATOM 0 HG SER A 15 11.487 14.621 -1.793 1.00 1.84 H new ATOM 165 N GLY A 16 6.611 15.387 -2.627 1.00 0.54 N ATOM 166 CA GLY A 16 5.743 16.326 -3.269 1.00 0.54 C ATOM 167 C GLY A 16 5.270 17.464 -2.399 1.00 0.50 C ATOM 168 O GLY A 16 5.609 17.551 -1.224 1.00 0.50 O ATOM 0 H GLY A 16 6.173 14.491 -2.414 1.00 0.54 H new ATOM 0 HA2 GLY A 16 6.260 16.742 -4.134 1.00 0.54 H new ATOM 0 HA3 GLY A 16 4.871 15.791 -3.646 1.00 0.54 H new ATOM 172 N THR A 17 4.465 18.298 -2.963 1.00 0.51 N ATOM 173 CA THR A 17 3.980 19.462 -2.297 1.00 0.52 C ATOM 174 C THR A 17 2.583 19.304 -1.690 1.00 0.48 C ATOM 175 O THR A 17 2.187 20.086 -0.857 1.00 0.58 O ATOM 176 CB THR A 17 4.027 20.661 -3.192 1.00 0.72 C ATOM 177 OG1 THR A 17 4.224 20.791 -3.788 1.00 1.56 O ATOM 178 CG2 THR A 17 4.323 21.271 -3.222 1.00 1.57 C ATOM 0 H THR A 17 4.118 18.190 -3.916 1.00 0.51 H new ATOM 0 HA THR A 17 4.659 19.611 -1.457 1.00 0.52 H new ATOM 0 HB THR A 17 3.124 20.280 -2.715 1.00 0.72 H new ATOM 0 HG1 THR A 17 3.634 20.346 -4.432 1.00 1.56 H new ATOM 0 HG21 THR A 17 4.007 21.784 -4.130 1.00 1.57 H new ATOM 0 HG22 THR A 17 4.032 21.860 -2.352 1.00 1.57 H new ATOM 0 HG23 THR A 17 5.406 21.150 -3.232 1.00 1.57 H new ATOM 181 N LYS A 18 1.856 18.282 -2.068 1.00 0.43 N ATOM 182 CA LYS A 18 0.487 18.038 -1.682 1.00 0.46 C ATOM 183 C LYS A 18 0.486 16.990 -0.551 1.00 0.42 C ATOM 184 O LYS A 18 1.499 16.367 -0.296 1.00 0.43 O ATOM 185 CB LYS A 18 -0.256 17.500 -2.929 1.00 0.50 C ATOM 186 CG LYS A 18 -1.720 17.182 -2.773 1.00 0.60 C ATOM 187 CD LYS A 18 -2.444 17.199 -3.017 1.00 1.20 C ATOM 188 CE LYS A 18 -3.684 17.135 -3.043 1.00 1.37 C ATOM 189 NZ LYS A 18 -4.289 16.948 -3.782 1.00 1.65 N ATOM 0 H LYS A 18 2.223 17.559 -2.687 1.00 0.43 H new ATOM 0 HA LYS A 18 -0.006 18.942 -1.324 1.00 0.46 H new ATOM 0 HB2 LYS A 18 -0.153 18.235 -3.727 1.00 0.50 H new ATOM 0 HB3 LYS A 18 0.253 16.595 -3.261 1.00 0.50 H new ATOM 0 HG2 LYS A 18 -1.631 16.106 -2.620 1.00 0.60 H new ATOM 0 HG3 LYS A 18 -1.874 17.632 -1.792 1.00 0.60 H new ATOM 0 HD2 LYS A 18 -2.386 18.204 -3.436 1.00 1.20 H new ATOM 0 HD3 LYS A 18 -2.290 16.501 -3.840 1.00 1.20 H new ATOM 0 HE2 LYS A 18 -3.934 16.388 -2.290 1.00 1.37 H new ATOM 0 HE3 LYS A 18 -4.015 18.099 -2.657 1.00 1.37 H new ATOM 0 HZ1 LYS A 18 -5.270 17.107 -3.476 1.00 1.65 H new ATOM 0 HZ2 LYS A 18 -4.068 17.578 -4.579 1.00 1.65 H new ATOM 0 HZ3 LYS A 18 -4.176 15.958 -4.081 1.00 1.65 H new ATOM 194 N ALA A 19 -0.609 16.843 0.142 1.00 0.45 N ATOM 195 CA ALA A 19 -0.770 15.843 1.174 1.00 0.45 C ATOM 196 C ALA A 19 -1.933 14.942 0.811 1.00 0.42 C ATOM 197 O ALA A 19 -3.042 15.431 0.569 1.00 0.46 O ATOM 198 CB ALA A 19 -0.992 16.489 2.519 1.00 0.54 C ATOM 0 H ALA A 19 -1.435 17.425 0.006 1.00 0.45 H new ATOM 0 HA ALA A 19 0.140 15.248 1.244 1.00 0.45 H new ATOM 0 HB1 ALA A 19 -1.110 15.716 3.279 1.00 0.54 H new ATOM 0 HB2 ALA A 19 -0.135 17.115 2.768 1.00 0.54 H new ATOM 0 HB3 ALA A 19 -1.892 17.104 2.483 1.00 0.54 H new ATOM 204 N GLU A 20 -1.696 13.656 0.745 1.00 0.40 N ATOM 205 CA GLU A 20 -2.714 12.726 0.344 1.00 0.40 C ATOM 206 C GLU A 20 -2.605 11.420 1.138 1.00 0.37 C ATOM 207 O GLU A 20 -1.530 10.870 1.352 1.00 0.34 O ATOM 208 CB GLU A 20 -2.571 12.464 -1.154 1.00 0.42 C ATOM 209 CG GLU A 20 -3.596 11.545 -1.745 1.00 0.49 C ATOM 210 CD GLU A 20 -4.733 11.980 -1.942 1.00 0.74 C ATOM 211 OE1 GLU A 20 -5.244 12.179 -1.861 1.00 1.51 O ATOM 212 OE2 GLU A 20 -5.139 12.117 -2.188 1.00 1.38 O ATOM 0 H GLU A 20 -0.797 13.229 0.967 1.00 0.40 H new ATOM 0 HA GLU A 20 -3.697 13.149 0.550 1.00 0.40 H new ATOM 0 HB2 GLU A 20 -2.617 13.418 -1.679 1.00 0.42 H new ATOM 0 HB3 GLU A 20 -1.582 12.046 -1.340 1.00 0.42 H new ATOM 0 HG2 GLU A 20 -3.209 11.186 -2.699 1.00 0.49 H new ATOM 0 HG3 GLU A 20 -3.682 10.679 -1.089 1.00 0.49 H new ATOM 219 N LYS A 21 -3.733 10.972 1.590 1.00 0.42 N ATOM 220 CA LYS A 21 -3.840 9.860 2.496 1.00 0.42 C ATOM 221 C LYS A 21 -3.992 8.581 1.725 1.00 0.41 C ATOM 222 O LYS A 21 -5.028 8.369 1.097 1.00 0.46 O ATOM 223 CB LYS A 21 -5.078 10.088 3.374 1.00 0.48 C ATOM 224 CG LYS A 21 -5.358 9.038 4.437 1.00 0.52 C ATOM 225 CD LYS A 21 -6.132 8.749 4.859 1.00 1.14 C ATOM 226 CE LYS A 21 -6.976 8.793 4.809 1.00 1.82 C ATOM 227 NZ LYS A 21 -7.885 8.853 4.957 1.00 2.40 N ATOM 0 H LYS A 21 -4.634 11.377 1.335 1.00 0.42 H new ATOM 0 HA LYS A 21 -2.943 9.785 3.111 1.00 0.42 H new ATOM 0 HB2 LYS A 21 -4.973 11.054 3.868 1.00 0.48 H new ATOM 0 HB3 LYS A 21 -5.950 10.156 2.723 1.00 0.48 H new ATOM 0 HG2 LYS A 21 -4.942 8.125 4.012 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -4.709 9.330 5.263 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -5.977 7.670 4.867 1.00 1.14 H new ATOM 0 HD3 LYS A 21 -5.962 9.103 5.876 1.00 1.14 H new ATOM 0 HE2 LYS A 21 -6.963 9.628 4.108 1.00 1.82 H new ATOM 0 HE3 LYS A 21 -7.060 7.881 4.217 1.00 1.82 H new ATOM 0 HZ1 LYS A 21 -8.376 8.995 4.051 1.00 2.40 H new ATOM 0 HZ2 LYS A 21 -8.223 7.975 5.400 1.00 2.40 H new ATOM 0 HZ3 LYS A 21 -8.082 9.657 5.587 1.00 2.40 H new ATOM 232 N ARG A 22 -2.995 7.736 1.708 1.00 0.37 N ATOM 233 CA ARG A 22 -3.119 6.501 0.999 1.00 0.38 C ATOM 234 C ARG A 22 -2.798 5.275 1.839 1.00 0.33 C ATOM 235 O ARG A 22 -2.501 5.468 3.024 1.00 0.32 O ATOM 236 CB ARG A 22 -2.187 6.524 -0.204 1.00 0.41 C ATOM 237 CG ARG A 22 -2.538 7.539 -1.252 1.00 0.52 C ATOM 238 CD ARG A 22 -3.757 7.230 -1.958 1.00 0.60 C ATOM 239 NE ARG A 22 -4.049 8.157 -2.997 1.00 0.79 N ATOM 240 CZ ARG A 22 -4.467 8.241 -3.882 1.00 1.16 C ATOM 241 NH1 ARG A 22 -4.584 7.496 -3.862 1.00 1.98 N ATOM 242 NH2 ARG A 22 -4.738 9.081 -4.780 1.00 1.30 N ATOM 0 H ARG A 22 -2.099 7.882 2.173 1.00 0.37 H new ATOM 0 HA ARG A 22 -4.165 6.417 0.703 1.00 0.38 H new ATOM 0 HB2 ARG A 22 -1.172 6.717 0.144 1.00 0.41 H new ATOM 0 HB3 ARG A 22 -2.184 5.535 -0.662 1.00 0.41 H new ATOM 0 HG2 ARG A 22 -2.636 8.518 -0.782 1.00 0.52 H new ATOM 0 HG3 ARG A 22 -1.719 7.610 -1.968 1.00 0.52 H new ATOM 0 HD2 ARG A 22 -3.680 6.229 -2.383 1.00 0.60 H new ATOM 0 HD3 ARG A 22 -4.586 7.213 -1.250 1.00 0.60 H new ATOM 0 HE ARG A 22 -3.693 9.072 -2.721 1.00 0.79 H new ATOM 0 HH11 ARG A 22 -4.281 6.954 -3.053 1.00 1.98 H new ATOM 0 HH12 ARG A 22 -5.045 7.031 -4.644 1.00 1.98 H new ATOM 0 HH21 ARG A 22 -4.479 10.060 -4.657 1.00 1.30 H new ATOM 0 HH22 ARG A 22 -5.216 8.782 -5.630 1.00 1.30 H new ATOM 256 N ILE A 23 -2.800 4.078 1.356 1.00 0.33 N ATOM 257 CA ILE A 23 -2.529 2.946 2.211 1.00 0.28 C ATOM 258 C ILE A 23 -1.595 1.973 1.494 1.00 0.29 C ATOM 259 O ILE A 23 -1.670 1.836 0.283 1.00 0.31 O ATOM 260 CB ILE A 23 -3.878 2.277 2.684 1.00 0.31 C ATOM 261 CG1 ILE A 23 -3.662 1.125 3.644 1.00 0.33 C ATOM 262 CG2 ILE A 23 -4.721 1.827 1.526 1.00 0.46 C ATOM 263 CD1 ILE A 23 -4.508 0.453 4.015 1.00 0.85 C ATOM 0 H ILE A 23 -2.984 3.847 0.380 1.00 0.33 H new ATOM 0 HA ILE A 23 -2.017 3.275 3.115 1.00 0.28 H new ATOM 0 HB ILE A 23 -4.414 3.059 3.222 1.00 0.31 H new ATOM 0 HG12 ILE A 23 -2.928 0.468 3.177 1.00 0.33 H new ATOM 0 HG13 ILE A 23 -3.192 1.548 4.532 1.00 0.33 H new ATOM 0 HG21 ILE A 23 -5.639 1.373 1.899 1.00 0.46 H new ATOM 0 HG22 ILE A 23 -4.969 2.685 0.901 1.00 0.46 H new ATOM 0 HG23 ILE A 23 -4.168 1.096 0.936 1.00 0.46 H new ATOM 0 HD11 ILE A 23 -4.105 -0.299 4.693 1.00 0.85 H new ATOM 0 HD12 ILE A 23 -5.248 1.056 4.541 1.00 0.85 H new ATOM 0 HD13 ILE A 23 -4.980 -0.040 3.165 1.00 0.85 H new ATOM 275 N TYR A 24 -0.685 1.362 2.219 1.00 0.31 N ATOM 276 CA TYR A 24 0.245 0.427 1.624 1.00 0.36 C ATOM 277 C TYR A 24 0.304 -0.811 2.487 1.00 0.33 C ATOM 278 O TYR A 24 -0.106 -0.789 3.645 1.00 0.35 O ATOM 279 CB TYR A 24 1.661 1.016 1.516 1.00 0.48 C ATOM 280 CG TYR A 24 2.374 1.288 2.810 1.00 0.55 C ATOM 281 CD1 TYR A 24 2.789 1.136 3.471 1.00 1.27 C ATOM 282 CD2 TYR A 24 2.646 1.668 3.349 1.00 1.28 C ATOM 283 CE1 TYR A 24 3.444 1.358 4.626 1.00 1.39 C ATOM 284 CE2 TYR A 24 3.301 1.893 4.505 1.00 1.38 C ATOM 285 CZ TYR A 24 3.697 1.735 5.138 1.00 0.87 C ATOM 286 OH TYR A 24 4.355 1.958 6.292 1.00 1.06 O ATOM 0 H TYR A 24 -0.568 1.496 3.223 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.105 0.196 0.618 1.00 0.36 H new ATOM 0 HB2 TYR A 24 2.271 0.331 0.927 1.00 0.48 H new ATOM 0 HB3 TYR A 24 1.600 1.950 0.957 1.00 0.48 H new ATOM 0 HD1 TYR A 24 2.895 0.064 3.391 1.00 1.27 H new ATOM 0 HD2 TYR A 24 2.359 2.671 3.069 1.00 1.28 H new ATOM 0 HE1 TYR A 24 3.746 0.361 4.910 1.00 1.39 H new ATOM 0 HE2 TYR A 24 3.207 2.966 4.587 1.00 1.38 H new ATOM 0 HH TYR A 24 4.343 2.917 6.495 1.00 1.06 H new ATOM 292 N TYR A 25 0.787 -1.868 1.938 1.00 0.37 N ATOM 293 CA TYR A 25 0.964 -3.065 2.707 1.00 0.40 C ATOM 294 C TYR A 25 2.251 -3.006 3.493 1.00 0.39 C ATOM 295 O TYR A 25 3.301 -2.949 2.916 1.00 0.51 O ATOM 296 CB TYR A 25 1.052 -4.246 1.734 1.00 0.46 C ATOM 297 CG TYR A 25 1.215 -5.599 2.396 1.00 0.54 C ATOM 298 CD1 TYR A 25 1.162 -6.226 2.736 1.00 1.31 C ATOM 299 CD2 TYR A 25 1.414 -6.254 2.655 1.00 1.16 C ATOM 300 CE1 TYR A 25 1.305 -7.463 3.305 1.00 1.34 C ATOM 301 CE2 TYR A 25 1.559 -7.488 3.230 1.00 1.18 C ATOM 302 CZ TYR A 25 1.507 -8.089 3.549 1.00 0.77 C ATOM 303 OH TYR A 25 1.650 -9.330 4.101 1.00 0.90 O ATOM 0 H TYR A 25 1.069 -1.937 0.960 1.00 0.37 H new ATOM 0 HA TYR A 25 0.128 -3.175 3.398 1.00 0.40 H new ATOM 0 HB2 TYR A 25 0.151 -4.262 1.121 1.00 0.46 H new ATOM 0 HB3 TYR A 25 1.893 -4.082 1.060 1.00 0.46 H new ATOM 0 HD1 TYR A 25 0.148 -6.073 3.075 1.00 1.31 H new ATOM 0 HD2 TYR A 25 2.417 -6.215 2.256 1.00 1.16 H new ATOM 0 HE1 TYR A 25 0.294 -7.525 3.679 1.00 1.34 H new ATOM 0 HE2 TYR A 25 2.598 -7.606 2.959 1.00 1.18 H new ATOM 0 HH TYR A 25 2.577 -9.630 3.996 1.00 0.90 H new ATOM 309 N ASN A 26 2.201 -2.973 4.775 1.00 0.42 N ATOM 310 CA ASN A 26 3.411 -3.031 5.566 1.00 0.45 C ATOM 311 C ASN A 26 3.846 -4.468 5.627 1.00 0.48 C ATOM 312 O ASN A 26 3.124 -5.343 6.110 1.00 0.48 O ATOM 313 CB ASN A 26 3.237 -2.481 6.975 1.00 0.45 C ATOM 314 CG ASN A 26 4.557 -2.410 7.719 1.00 0.49 C ATOM 315 OD1 ASN A 26 5.051 -3.369 8.251 1.00 0.55 O ATOM 316 ND2 ASN A 26 5.127 -1.283 7.776 1.00 0.59 N ATOM 0 H ASN A 26 1.339 -2.906 5.316 1.00 0.42 H new ATOM 0 HA ASN A 26 4.162 -2.401 5.090 1.00 0.45 H new ATOM 0 HB2 ASN A 26 2.794 -1.486 6.925 1.00 0.45 H new ATOM 0 HB3 ASN A 26 2.541 -3.112 7.528 1.00 0.45 H new ATOM 0 HD21 ASN A 26 6.011 -1.183 8.275 1.00 0.59 H new ATOM 0 HD22 ASN A 26 4.703 -0.474 7.323 1.00 0.59 H new ATOM 323 N SER A 27 5.018 -4.680 5.130 1.00 0.53 N ATOM 324 CA SER A 27 5.497 -6.013 4.925 1.00 0.58 C ATOM 325 C SER A 27 5.847 -6.731 6.228 1.00 0.58 C ATOM 326 O SER A 27 5.521 -7.902 6.399 1.00 0.60 O ATOM 327 CB SER A 27 6.625 -6.037 3.911 1.00 0.66 C ATOM 328 OG SER A 27 6.719 -5.835 3.216 1.00 1.20 O ATOM 0 H SER A 27 5.669 -3.944 4.855 1.00 0.53 H new ATOM 0 HA SER A 27 4.673 -6.589 4.502 1.00 0.58 H new ATOM 0 HB2 SER A 27 7.421 -5.499 4.426 1.00 0.66 H new ATOM 0 HB3 SER A 27 6.910 -7.089 3.895 1.00 0.66 H new ATOM 0 HG SER A 27 6.091 -5.115 2.997 1.00 1.20 H new ATOM 331 N ALA A 28 6.468 -6.027 7.156 1.00 0.58 N ATOM 332 CA ALA A 28 6.908 -6.618 8.403 1.00 0.61 C ATOM 333 C ALA A 28 5.723 -6.892 9.322 1.00 0.58 C ATOM 334 O ALA A 28 5.652 -7.920 9.983 1.00 0.62 O ATOM 335 CB ALA A 28 7.884 -5.684 9.090 1.00 0.64 C ATOM 0 H ALA A 28 6.680 -5.033 7.066 1.00 0.58 H new ATOM 0 HA ALA A 28 7.399 -7.566 8.184 1.00 0.61 H new ATOM 0 HB1 ALA A 28 8.215 -6.129 10.028 1.00 0.64 H new ATOM 0 HB2 ALA A 28 8.746 -5.518 8.443 1.00 0.64 H new ATOM 0 HB3 ALA A 28 7.395 -4.732 9.293 1.00 0.64 H new ATOM 341 N ARG A 29 4.786 -5.956 9.331 1.00 0.54 N ATOM 342 CA ARG A 29 3.587 -6.099 10.165 1.00 0.53 C ATOM 343 C ARG A 29 2.590 -7.054 9.517 1.00 0.50 C ATOM 344 O ARG A 29 1.670 -7.533 10.166 1.00 0.53 O ATOM 345 CB ARG A 29 2.924 -4.763 10.522 1.00 0.52 C ATOM 346 CG ARG A 29 3.734 -3.853 11.387 1.00 0.57 C ATOM 347 CD ARG A 29 4.575 -3.962 12.019 1.00 1.06 C ATOM 348 NE ARG A 29 4.913 -3.427 12.810 1.00 1.48 N ATOM 349 CZ ARG A 29 5.629 -2.982 13.120 1.00 2.11 C ATOM 350 NH1 ARG A 29 6.039 -2.956 12.748 1.00 2.63 N ATOM 351 NH2 ARG A 29 5.922 -2.559 13.804 1.00 2.70 N ATOM 0 H ARG A 29 4.824 -5.098 8.781 1.00 0.54 H new ATOM 0 HA ARG A 29 3.922 -6.525 11.111 1.00 0.53 H new ATOM 0 HB2 ARG A 29 2.684 -4.238 9.597 1.00 0.52 H new ATOM 0 HB3 ARG A 29 1.980 -4.969 11.026 1.00 0.52 H new ATOM 0 HG2 ARG A 29 4.047 -3.072 10.695 1.00 0.57 H new ATOM 0 HG3 ARG A 29 2.987 -3.413 12.047 1.00 0.57 H new ATOM 0 HD2 ARG A 29 4.476 -4.974 12.412 1.00 1.06 H new ATOM 0 HD3 ARG A 29 5.419 -3.969 11.330 1.00 1.06 H new ATOM 0 HE ARG A 29 4.171 -3.375 13.508 1.00 1.48 H new ATOM 0 HH11 ARG A 29 5.924 -3.388 11.831 1.00 2.63 H new ATOM 0 HH12 ARG A 29 6.908 -2.476 12.980 1.00 2.63 H new ATOM 0 HH21 ARG A 29 5.334 -2.457 14.631 1.00 2.70 H new ATOM 0 HH22 ARG A 29 6.859 -2.157 13.792 1.00 2.70 H new ATOM 360 N LYS A 30 2.820 -7.333 8.227 1.00 0.47 N ATOM 361 CA LYS A 30 1.922 -8.128 7.371 1.00 0.45 C ATOM 362 C LYS A 30 0.488 -7.518 7.391 1.00 0.44 C ATOM 363 O LYS A 30 -0.521 -8.202 7.277 1.00 0.46 O ATOM 364 CB LYS A 30 1.967 -9.623 7.812 1.00 0.53 C ATOM 365 CG LYS A 30 1.181 -10.605 6.958 1.00 0.57 C ATOM 366 CD LYS A 30 0.946 -11.684 7.298 1.00 1.01 C ATOM 367 CE LYS A 30 0.792 -12.348 7.265 1.00 1.78 C ATOM 368 NZ LYS A 30 0.556 -13.251 7.420 1.00 2.37 N ATOM 0 H LYS A 30 3.653 -7.006 7.737 1.00 0.47 H new ATOM 0 HA LYS A 30 2.255 -8.095 6.334 1.00 0.45 H new ATOM 0 HB2 LYS A 30 3.009 -9.943 7.829 1.00 0.53 H new ATOM 0 HB3 LYS A 30 1.597 -9.688 8.835 1.00 0.53 H new ATOM 0 HG2 LYS A 30 0.223 -10.132 6.744 1.00 0.57 H new ATOM 0 HG3 LYS A 30 1.714 -10.688 6.011 1.00 0.57 H new ATOM 0 HD2 LYS A 30 1.841 -11.807 7.908 1.00 1.01 H new ATOM 0 HD3 LYS A 30 0.134 -11.414 7.974 1.00 1.01 H new ATOM 0 HE2 LYS A 30 0.019 -12.203 6.511 1.00 1.78 H new ATOM 0 HE3 LYS A 30 1.709 -12.606 6.735 1.00 1.78 H new ATOM 375 N GLN A 31 0.429 -6.212 7.505 1.00 0.43 N ATOM 376 CA GLN A 31 -0.796 -5.452 7.644 1.00 0.48 C ATOM 377 C GLN A 31 -0.776 -4.162 6.876 1.00 0.43 C ATOM 378 O GLN A 31 0.254 -3.508 6.753 1.00 0.41 O ATOM 379 CB GLN A 31 -1.058 -5.137 9.113 1.00 0.57 C ATOM 380 CG GLN A 31 -1.041 -5.374 9.956 1.00 1.10 C ATOM 381 CD GLN A 31 -1.553 -5.344 11.010 1.00 1.29 C ATOM 382 OE1 GLN A 31 -1.549 -5.762 11.514 1.00 1.66 O ATOM 383 NE2 GLN A 31 -2.002 -4.854 11.350 1.00 1.81 N ATOM 0 H GLN A 31 1.263 -5.625 7.504 1.00 0.43 H new ATOM 0 HA GLN A 31 -1.589 -6.076 7.233 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -0.489 -4.211 9.189 1.00 0.57 H new ATOM 0 HB3 GLN A 31 -2.110 -4.860 9.039 1.00 0.57 H new ATOM 0 HG2 GLN A 31 -0.947 -6.453 9.835 1.00 1.10 H new ATOM 0 HG3 GLN A 31 -0.055 -4.996 10.227 1.00 1.10 H new ATOM 0 HE21 GLN A 31 -2.276 -3.996 10.871 1.00 1.81 H new ATOM 0 HE22 GLN A 31 -2.342 -5.043 12.293 1.00 1.81 H new ATOM 388 N CYS A 32 -1.901 -3.835 6.324 1.00 0.47 N ATOM 389 CA CYS A 32 -1.943 -2.676 5.504 1.00 0.44 C ATOM 390 C CYS A 32 -2.042 -1.415 6.356 1.00 0.42 C ATOM 391 O CYS A 32 -2.840 -1.378 7.285 1.00 0.49 O ATOM 392 CB CYS A 32 -3.122 -2.758 4.575 1.00 0.59 C ATOM 393 SG CYS A 32 -3.506 -3.548 3.539 1.00 0.77 S ATOM 0 H CYS A 32 -2.780 -4.342 6.424 1.00 0.47 H new ATOM 0 HA CYS A 32 -1.023 -2.627 4.922 1.00 0.44 H new ATOM 0 HB2 CYS A 32 -3.965 -2.836 5.262 1.00 0.59 H new ATOM 0 HB3 CYS A 32 -3.156 -1.759 4.141 1.00 0.59 H new ATOM 398 N LEU A 33 -1.274 -0.405 6.072 1.00 0.36 N ATOM 399 CA LEU A 33 -1.187 0.781 6.895 1.00 0.37 C ATOM 400 C LEU A 33 -1.141 2.010 6.039 1.00 0.34 C ATOM 401 O LEU A 33 -0.747 1.975 4.908 1.00 0.39 O ATOM 402 CB LEU A 33 0.034 0.707 7.789 1.00 0.45 C ATOM 403 CG LEU A 33 0.651 0.324 8.451 1.00 1.08 C ATOM 404 CD1 LEU A 33 1.254 0.530 8.960 1.00 1.61 C ATOM 405 CD2 LEU A 33 0.693 0.079 9.145 1.00 1.82 C ATOM 0 H LEU A 33 -0.675 -0.375 5.247 1.00 0.36 H new ATOM 0 HA LEU A 33 -2.075 0.837 7.524 1.00 0.37 H new ATOM 0 HB2 LEU A 33 0.775 0.877 7.008 1.00 0.45 H new ATOM 0 HB3 LEU A 33 -0.120 1.660 8.295 1.00 0.45 H new ATOM 0 HG LEU A 33 0.460 -0.028 7.437 1.00 1.08 H new ATOM 0 HD11 LEU A 33 1.600 -0.356 9.491 1.00 1.61 H new ATOM 0 HD12 LEU A 33 2.080 0.958 8.392 1.00 1.61 H new ATOM 0 HD13 LEU A 33 0.889 1.264 9.678 1.00 1.61 H new ATOM 0 HD21 LEU A 33 1.710 -0.254 9.352 1.00 1.82 H new ATOM 0 HD22 LEU A 33 0.427 0.883 9.831 1.00 1.82 H new ATOM 0 HD23 LEU A 33 0.004 -0.755 9.279 1.00 1.82 H new ATOM 408 N ARG A 34 -1.589 3.065 6.605 1.00 0.40 N ATOM 409 CA ARG A 34 -1.736 4.344 5.965 1.00 0.38 C ATOM 410 C ARG A 34 -0.424 5.114 5.990 1.00 0.33 C ATOM 411 O ARG A 34 0.300 5.085 6.978 1.00 0.37 O ATOM 412 CB ARG A 34 -2.869 5.111 6.691 1.00 0.47 C ATOM 413 CG ARG A 34 -3.264 6.495 6.168 1.00 0.55 C ATOM 414 CD ARG A 34 -2.423 7.582 6.601 1.00 0.66 C ATOM 415 NE ARG A 34 -2.463 8.398 7.098 1.00 1.10 N ATOM 416 CZ ARG A 34 -1.896 9.300 7.288 1.00 1.56 C ATOM 417 NH1 ARG A 34 -1.311 9.524 7.010 1.00 1.67 N ATOM 418 NH2 ARG A 34 -1.942 9.985 7.752 1.00 2.40 N ATOM 0 H ARG A 34 -1.883 3.075 7.582 1.00 0.40 H new ATOM 0 HA ARG A 34 -1.999 4.218 4.915 1.00 0.38 H new ATOM 0 HB2 ARG A 34 -3.760 4.483 6.673 1.00 0.47 H new ATOM 0 HB3 ARG A 34 -2.578 5.222 7.736 1.00 0.47 H new ATOM 0 HG2 ARG A 34 -3.261 6.467 5.078 1.00 0.55 H new ATOM 0 HG3 ARG A 34 -4.288 6.704 6.479 1.00 0.55 H new ATOM 0 HD2 ARG A 34 -1.630 7.048 7.124 1.00 0.66 H new ATOM 0 HD3 ARG A 34 -2.006 7.925 5.654 1.00 0.66 H new ATOM 0 HE ARG A 34 -3.334 8.429 7.628 1.00 1.10 H new ATOM 0 HH11 ARG A 34 -0.841 8.969 6.294 1.00 1.67 H new ATOM 0 HH12 ARG A 34 -0.910 10.412 7.312 1.00 1.67 H new ATOM 0 HH21 ARG A 34 -2.737 10.127 8.375 1.00 2.40 H new ATOM 0 HH22 ARG A 34 -1.203 10.687 7.700 1.00 2.40 H new ATOM 429 N PHE A 35 -0.141 5.785 4.910 1.00 0.33 N ATOM 430 CA PHE A 35 1.052 6.598 4.798 1.00 0.36 C ATOM 431 C PHE A 35 0.652 7.839 4.071 1.00 0.36 C ATOM 432 O PHE A 35 -0.454 7.917 3.514 1.00 0.34 O ATOM 433 CB PHE A 35 2.166 5.883 4.005 1.00 0.34 C ATOM 434 CG PHE A 35 1.893 5.629 2.533 1.00 0.31 C ATOM 435 CD1 PHE A 35 1.668 5.452 1.896 1.00 1.26 C ATOM 436 CD2 PHE A 35 1.893 5.575 1.791 1.00 1.18 C ATOM 437 CE1 PHE A 35 1.450 5.229 0.558 1.00 1.28 C ATOM 438 CE2 PHE A 35 1.678 5.350 0.453 1.00 1.16 C ATOM 439 CZ PHE A 35 1.455 5.178 -0.164 1.00 0.37 C ATOM 0 H PHE A 35 -0.728 5.788 4.076 1.00 0.33 H new ATOM 0 HA PHE A 35 1.450 6.806 5.791 1.00 0.36 H new ATOM 0 HB2 PHE A 35 3.077 6.476 4.086 1.00 0.34 H new ATOM 0 HB3 PHE A 35 2.366 4.925 4.485 1.00 0.34 H new ATOM 0 HD1 PHE A 35 0.772 4.953 2.234 1.00 1.26 H new ATOM 0 HD2 PHE A 35 2.818 6.114 1.653 1.00 1.18 H new ATOM 0 HE1 PHE A 35 0.513 4.709 0.692 1.00 1.28 H new ATOM 0 HE2 PHE A 35 2.587 5.824 0.114 1.00 1.16 H new ATOM 0 HZ PHE A 35 1.278 5.000 -1.214 1.00 0.37 H new ATOM 444 N ASP A 36 1.508 8.811 4.087 1.00 0.43 N ATOM 445 CA ASP A 36 1.223 10.033 3.419 1.00 0.50 C ATOM 446 C ASP A 36 1.907 10.004 2.106 1.00 0.51 C ATOM 447 O ASP A 36 3.104 10.010 2.048 1.00 0.62 O ATOM 448 CB ASP A 36 1.633 11.252 4.229 1.00 0.65 C ATOM 449 CG ASP A 36 0.958 12.055 4.679 1.00 0.79 C ATOM 450 OD1 ASP A 36 0.477 12.322 4.867 1.00 1.26 O ATOM 451 OD2 ASP A 36 0.898 12.448 4.902 1.00 1.67 O ATOM 0 H ASP A 36 2.412 8.778 4.558 1.00 0.43 H new ATOM 0 HA ASP A 36 0.145 10.122 3.285 1.00 0.50 H new ATOM 0 HB2 ASP A 36 2.204 10.857 5.069 1.00 0.65 H new ATOM 0 HB3 ASP A 36 2.334 11.793 3.594 1.00 0.65 H new ATOM 456 N TYR A 37 1.186 9.952 1.077 1.00 0.51 N ATOM 457 CA TYR A 37 1.699 9.979 -0.250 1.00 0.53 C ATOM 458 C TYR A 37 1.482 11.386 -0.686 1.00 0.57 C ATOM 459 O TYR A 37 0.419 11.932 -0.459 1.00 0.63 O ATOM 460 CB TYR A 37 0.886 9.008 -1.098 1.00 0.55 C ATOM 461 CG TYR A 37 1.340 8.876 -2.527 1.00 0.58 C ATOM 462 CD1 TYR A 37 2.021 8.395 -3.033 1.00 0.99 C ATOM 463 CD2 TYR A 37 1.084 9.219 -3.366 1.00 1.15 C ATOM 464 CE1 TYR A 37 2.435 8.258 -4.329 1.00 1.02 C ATOM 465 CE2 TYR A 37 1.494 9.084 -4.665 1.00 1.20 C ATOM 466 CZ TYR A 37 2.170 8.603 -5.141 1.00 0.72 C ATOM 467 OH TYR A 37 2.580 8.461 -6.438 1.00 0.82 O ATOM 0 H TYR A 37 0.169 9.886 1.117 1.00 0.51 H new ATOM 0 HA TYR A 37 2.746 9.688 -0.334 1.00 0.53 H new ATOM 0 HB2 TYR A 37 0.920 8.024 -0.630 1.00 0.55 H new ATOM 0 HB3 TYR A 37 -0.156 9.328 -1.092 1.00 0.55 H new ATOM 0 HD1 TYR A 37 2.628 7.792 -2.374 1.00 0.99 H new ATOM 0 HD2 TYR A 37 0.247 9.897 -3.281 1.00 1.15 H new ATOM 0 HE1 TYR A 37 3.273 7.584 -4.423 1.00 1.02 H new ATOM 0 HE2 TYR A 37 0.892 9.682 -5.333 1.00 1.20 H new ATOM 0 HH TYR A 37 2.020 9.015 -7.021 1.00 0.82 H new ATOM 477 N THR A 38 2.444 12.002 -1.281 1.00 0.56 N ATOM 478 CA THR A 38 2.268 13.379 -1.508 1.00 0.62 C ATOM 479 C THR A 38 1.861 13.752 -2.915 1.00 0.65 C ATOM 480 O THR A 38 1.486 14.727 -3.167 1.00 1.01 O ATOM 481 CB THR A 38 3.569 14.101 -1.148 1.00 0.60 C ATOM 482 OG1 THR A 38 4.503 13.627 -1.718 1.00 0.87 O ATOM 483 CG2 THR A 38 3.919 14.096 0.109 1.00 0.82 C ATOM 0 H THR A 38 3.320 11.591 -1.604 1.00 0.56 H new ATOM 0 HA THR A 38 1.434 13.687 -0.877 1.00 0.62 H new ATOM 0 HB THR A 38 3.333 15.124 -1.441 1.00 0.60 H new ATOM 0 HG1 THR A 38 4.801 12.822 -1.245 1.00 0.87 H new ATOM 0 HG21 THR A 38 4.856 14.640 0.228 1.00 0.82 H new ATOM 0 HG22 THR A 38 3.143 14.576 0.705 1.00 0.82 H new ATOM 0 HG23 THR A 38 4.051 13.068 0.446 1.00 0.82 H new ATOM 491 N GLY A 39 1.889 13.024 -3.833 1.00 0.71 N ATOM 492 CA GLY A 39 1.352 13.207 -5.148 1.00 0.75 C ATOM 493 C GLY A 39 2.323 13.529 -6.183 1.00 0.72 C ATOM 494 O GLY A 39 1.939 13.646 -7.308 1.00 0.87 O ATOM 0 H GLY A 39 2.345 12.115 -3.751 1.00 0.71 H new ATOM 0 HA2 GLY A 39 0.828 12.296 -5.437 1.00 0.75 H new ATOM 0 HA3 GLY A 39 0.609 14.004 -5.110 1.00 0.75 H new ATOM 498 N GLN A 40 3.563 13.669 -5.843 1.00 0.63 N ATOM 499 CA GLN A 40 4.596 13.836 -6.757 1.00 0.68 C ATOM 500 C GLN A 40 5.727 12.999 -6.252 1.00 0.65 C ATOM 501 O GLN A 40 6.050 13.117 -5.076 1.00 0.63 O ATOM 502 CB GLN A 40 4.986 15.296 -6.767 1.00 0.71 C ATOM 503 CG GLN A 40 6.057 15.645 -7.740 1.00 0.95 C ATOM 504 CD GLN A 40 6.242 15.751 -8.370 1.00 1.69 C ATOM 505 OE1 GLN A 40 6.016 15.371 -8.317 1.00 2.52 O ATOM 506 NE2 GLN A 40 6.643 16.257 -8.958 1.00 2.07 N ATOM 0 H GLN A 40 3.876 13.667 -4.872 1.00 0.63 H new ATOM 0 HA GLN A 40 4.318 13.543 -7.770 1.00 0.68 H new ATOM 0 HB2 GLN A 40 4.102 15.893 -6.990 1.00 0.71 H new ATOM 0 HB3 GLN A 40 5.316 15.577 -5.767 1.00 0.71 H new ATOM 0 HG2 GLN A 40 6.391 16.585 -7.301 1.00 0.95 H new ATOM 0 HG3 GLN A 40 6.792 14.887 -7.469 1.00 0.95 H new ATOM 0 HE21 GLN A 40 7.082 17.130 -8.665 1.00 2.07 H new ATOM 0 HE22 GLN A 40 6.672 15.975 -9.938 1.00 2.07 H new ATOM 515 N GLY A 41 6.297 12.122 -7.039 1.00 0.67 N ATOM 516 CA GLY A 41 7.471 11.484 -6.577 1.00 0.70 C ATOM 517 C GLY A 41 7.309 10.234 -5.798 1.00 0.62 C ATOM 518 O GLY A 41 7.991 10.058 -4.843 1.00 0.75 O ATOM 0 H GLY A 41 5.972 11.850 -7.967 1.00 0.67 H new ATOM 0 HA2 GLY A 41 8.096 11.263 -7.442 1.00 0.70 H new ATOM 0 HA3 GLY A 41 8.020 12.196 -5.961 1.00 0.70 H new ATOM 522 N GLY A 42 6.452 9.358 -6.168 1.00 0.55 N ATOM 523 CA GLY A 42 6.167 8.224 -5.378 1.00 0.65 C ATOM 524 C GLY A 42 6.588 6.906 -5.929 1.00 0.57 C ATOM 525 O GLY A 42 7.452 6.830 -6.778 1.00 0.55 O ATOM 0 H GLY A 42 5.923 9.410 -7.039 1.00 0.55 H new ATOM 0 HA2 GLY A 42 6.645 8.356 -4.407 1.00 0.65 H new ATOM 0 HA3 GLY A 42 5.092 8.192 -5.202 1.00 0.65 H new ATOM 529 N ASN A 43 5.942 5.884 -5.444 1.00 0.62 N ATOM 530 CA ASN A 43 6.185 4.491 -5.737 1.00 0.64 C ATOM 531 C ASN A 43 4.883 3.895 -6.159 1.00 0.62 C ATOM 532 O ASN A 43 3.840 4.492 -5.966 1.00 0.62 O ATOM 533 CB ASN A 43 6.650 3.794 -4.474 1.00 0.75 C ATOM 534 CG ASN A 43 6.614 3.538 -3.967 1.00 1.67 C ATOM 535 OD1 ASN A 43 6.415 3.458 -4.264 1.00 2.57 O ATOM 536 ND2 ASN A 43 6.813 3.403 -3.205 1.00 2.17 N ATOM 0 H ASN A 43 5.174 6.007 -4.784 1.00 0.62 H new ATOM 0 HA ASN A 43 6.942 4.382 -6.514 1.00 0.64 H new ATOM 0 HB2 ASN A 43 7.207 3.000 -4.971 1.00 0.75 H new ATOM 0 HB3 ASN A 43 7.373 4.553 -4.176 1.00 0.75 H new ATOM 0 HD21 ASN A 43 6.353 2.658 -2.682 1.00 2.17 H new ATOM 0 HD22 ASN A 43 7.528 3.975 -2.755 1.00 2.17 H new ATOM 541 N GLU A 44 4.971 2.722 -6.768 1.00 0.64 N ATOM 542 CA GLU A 44 3.855 2.003 -7.336 1.00 0.67 C ATOM 543 C GLU A 44 2.970 1.355 -6.300 1.00 0.66 C ATOM 544 O GLU A 44 1.838 0.996 -6.597 1.00 0.73 O ATOM 545 CB GLU A 44 4.360 0.961 -8.320 1.00 0.76 C ATOM 546 CG GLU A 44 5.183 1.194 -9.070 1.00 1.29 C ATOM 547 CD GLU A 44 5.239 1.301 -9.846 1.00 1.92 C ATOM 548 OE1 GLU A 44 5.373 1.561 -10.072 1.00 2.52 O ATOM 549 OE2 GLU A 44 5.155 1.133 -10.246 1.00 2.63 O ATOM 0 H GLU A 44 5.858 2.232 -6.881 1.00 0.64 H new ATOM 0 HA GLU A 44 3.237 2.738 -7.851 1.00 0.67 H new ATOM 0 HB2 GLU A 44 4.702 0.110 -7.731 1.00 0.76 H new ATOM 0 HB3 GLU A 44 3.496 0.625 -8.894 1.00 0.76 H new ATOM 0 HG2 GLU A 44 5.615 2.112 -8.672 1.00 1.29 H new ATOM 0 HG3 GLU A 44 5.904 0.397 -8.887 1.00 1.29 H new ATOM 556 N ASN A 45 3.478 1.161 -5.107 1.00 0.61 N ATOM 557 CA ASN A 45 2.695 0.630 -4.002 1.00 0.65 C ATOM 558 C ASN A 45 1.879 1.786 -3.455 1.00 0.61 C ATOM 559 O ASN A 45 2.293 2.510 -2.561 1.00 0.62 O ATOM 560 CB ASN A 45 3.611 0.014 -2.940 1.00 0.68 C ATOM 561 CG ASN A 45 2.880 -0.615 -1.776 1.00 0.80 C ATOM 562 OD1 ASN A 45 1.885 -0.626 -1.478 1.00 0.77 O ATOM 563 ND2 ASN A 45 3.397 -1.164 -1.109 1.00 1.37 N ATOM 0 H ASN A 45 4.448 1.365 -4.868 1.00 0.61 H new ATOM 0 HA ASN A 45 2.033 -0.172 -4.328 1.00 0.65 H new ATOM 0 HB2 ASN A 45 4.237 -0.743 -3.412 1.00 0.68 H new ATOM 0 HB3 ASN A 45 4.278 0.788 -2.560 1.00 0.68 H new ATOM 0 HD21 ASN A 45 2.914 -1.601 -0.324 1.00 1.37 H new ATOM 0 HD22 ASN A 45 4.404 -1.283 -1.218 1.00 1.37 H new ATOM 570 N ASN A 46 0.745 1.958 -4.069 1.00 0.60 N ATOM 571 CA ASN A 46 -0.199 2.960 -3.719 1.00 0.53 C ATOM 572 C ASN A 46 -1.565 2.375 -3.749 1.00 0.43 C ATOM 573 O ASN A 46 -2.070 2.083 -4.799 1.00 0.54 O ATOM 574 CB ASN A 46 -0.094 4.091 -4.710 1.00 0.71 C ATOM 575 CG ASN A 46 -1.069 5.204 -4.494 1.00 0.77 C ATOM 576 OD1 ASN A 46 -1.673 5.453 -3.668 1.00 0.89 O ATOM 577 ND2 ASN A 46 -1.226 5.877 -5.256 1.00 1.23 N ATOM 0 H ASN A 46 0.448 1.379 -4.855 1.00 0.60 H new ATOM 0 HA ASN A 46 0.001 3.338 -2.717 1.00 0.53 H new ATOM 0 HB2 ASN A 46 0.916 4.498 -4.670 1.00 0.71 H new ATOM 0 HB3 ASN A 46 -0.237 3.691 -5.714 1.00 0.71 H new ATOM 0 HD21 ASN A 46 -1.891 6.641 -5.133 1.00 1.23 H new ATOM 0 HD22 ASN A 46 -0.717 5.781 -6.135 1.00 1.23 H new ATOM 584 N PHE A 47 -2.151 2.161 -2.642 1.00 0.41 N ATOM 585 CA PHE A 47 -3.495 1.701 -2.588 1.00 0.39 C ATOM 586 C PHE A 47 -4.352 2.840 -2.102 1.00 0.37 C ATOM 587 O PHE A 47 -3.969 3.588 -1.199 1.00 0.36 O ATOM 588 CB PHE A 47 -3.627 0.471 -1.698 1.00 0.37 C ATOM 589 CG PHE A 47 -2.766 -0.673 -2.138 1.00 0.42 C ATOM 590 CD1 PHE A 47 -2.486 -1.203 -2.578 1.00 1.24 C ATOM 591 CD2 PHE A 47 -2.225 -1.205 -2.118 1.00 1.16 C ATOM 592 CE1 PHE A 47 -1.688 -2.241 -2.988 1.00 1.27 C ATOM 593 CE2 PHE A 47 -1.424 -2.242 -2.528 1.00 1.17 C ATOM 594 CZ PHE A 47 -1.154 -2.761 -2.963 1.00 0.55 C ATOM 0 H PHE A 47 -1.715 2.299 -1.730 1.00 0.41 H new ATOM 0 HA PHE A 47 -3.826 1.390 -3.579 1.00 0.39 H new ATOM 0 HB2 PHE A 47 -3.365 0.741 -0.675 1.00 0.37 H new ATOM 0 HB3 PHE A 47 -4.668 0.150 -1.686 1.00 0.37 H new ATOM 0 HD1 PHE A 47 -3.101 -1.072 -3.456 1.00 1.24 H new ATOM 0 HD2 PHE A 47 -1.830 -1.039 -1.126 1.00 1.16 H new ATOM 0 HE1 PHE A 47 -2.087 -2.417 -3.976 1.00 1.27 H new ATOM 0 HE2 PHE A 47 -0.800 -2.369 -1.655 1.00 1.17 H new ATOM 0 HZ PHE A 47 -0.525 -3.576 -3.289 1.00 0.55 H new ATOM 599 N ARG A 48 -5.470 3.002 -2.725 1.00 0.38 N ATOM 600 CA ARG A 48 -6.410 4.027 -2.375 1.00 0.37 C ATOM 601 C ARG A 48 -7.509 3.467 -1.470 1.00 0.38 C ATOM 602 O ARG A 48 -8.242 4.208 -0.816 1.00 0.38 O ATOM 603 CB ARG A 48 -7.018 4.602 -3.655 1.00 0.45 C ATOM 604 CG ARG A 48 -8.014 5.711 -3.446 1.00 0.56 C ATOM 605 CD ARG A 48 -8.032 6.504 -3.985 1.00 1.37 C ATOM 606 NE ARG A 48 -8.350 6.599 -4.339 1.00 2.20 N ATOM 607 CZ ARG A 48 -8.623 7.231 -4.713 1.00 3.06 C ATOM 608 NH1 ARG A 48 -8.651 7.839 -4.805 1.00 3.29 N ATOM 609 NH2 ARG A 48 -8.885 7.252 -4.999 1.00 4.06 N ATOM 0 H ARG A 48 -5.767 2.418 -3.507 1.00 0.38 H new ATOM 0 HA ARG A 48 -5.895 4.816 -1.827 1.00 0.37 H new ATOM 0 HB2 ARG A 48 -6.211 4.973 -4.287 1.00 0.45 H new ATOM 0 HB3 ARG A 48 -7.506 3.795 -4.202 1.00 0.45 H new ATOM 0 HG2 ARG A 48 -9.002 5.259 -3.527 1.00 0.56 H new ATOM 0 HG3 ARG A 48 -7.898 6.041 -2.414 1.00 0.56 H new ATOM 0 HD2 ARG A 48 -8.112 7.336 -3.285 1.00 1.37 H new ATOM 0 HD3 ARG A 48 -7.047 6.570 -4.447 1.00 1.37 H new ATOM 0 HE ARG A 48 -8.780 5.744 -4.692 1.00 2.20 H new ATOM 0 HH11 ARG A 48 -8.092 8.468 -4.229 1.00 3.29 H new ATOM 0 HH12 ARG A 48 -9.257 8.217 -5.533 1.00 3.29 H new ATOM 0 HH21 ARG A 48 -9.316 6.401 -5.359 1.00 4.06 H new ATOM 0 HH22 ARG A 48 -9.142 8.158 -5.390 1.00 4.06 H new ATOM 614 N ARG A 49 -7.582 2.151 -1.397 1.00 0.42 N ATOM 615 CA ARG A 49 -8.629 1.522 -0.632 1.00 0.48 C ATOM 616 C ARG A 49 -8.062 0.320 0.130 1.00 0.47 C ATOM 617 O ARG A 49 -7.186 -0.394 -0.365 1.00 0.47 O ATOM 618 CB ARG A 49 -9.722 1.091 -1.596 1.00 0.59 C ATOM 619 CG ARG A 49 -10.919 0.448 -0.970 1.00 0.74 C ATOM 620 CD ARG A 49 -11.817 0.480 -1.493 1.00 1.42 C ATOM 621 NE ARG A 49 -12.644 0.561 -1.387 1.00 2.02 N ATOM 622 CZ ARG A 49 -13.162 0.691 -1.708 1.00 2.98 C ATOM 623 NH1 ARG A 49 -12.908 0.749 -2.170 1.00 3.55 N ATOM 624 NH2 ARG A 49 -13.918 0.762 -1.570 1.00 3.74 N ATOM 0 H ARG A 49 -6.935 1.508 -1.854 1.00 0.42 H new ATOM 0 HA ARG A 49 -9.043 2.215 0.100 1.00 0.48 H new ATOM 0 HB2 ARG A 49 -10.053 1.965 -2.156 1.00 0.59 H new ATOM 0 HB3 ARG A 49 -9.293 0.395 -2.316 1.00 0.59 H new ATOM 0 HG2 ARG A 49 -10.678 -0.598 -0.784 1.00 0.74 H new ATOM 0 HG3 ARG A 49 -11.081 0.916 0.001 1.00 0.74 H new ATOM 0 HD2 ARG A 49 -11.617 1.283 -2.202 1.00 1.42 H new ATOM 0 HD3 ARG A 49 -11.768 -0.456 -2.050 1.00 1.42 H new ATOM 0 HE ARG A 49 -12.881 0.391 -0.410 1.00 2.02 H new ATOM 0 HH11 ARG A 49 -11.896 0.627 -2.215 1.00 3.55 H new ATOM 0 HH12 ARG A 49 -13.431 0.982 -3.014 1.00 3.55 H new ATOM 0 HH21 ARG A 49 -14.279 0.624 -0.626 1.00 3.74 H new ATOM 0 HH22 ARG A 49 -14.556 0.994 -2.331 1.00 3.74 H new ATOM 629 N THR A 50 -8.550 0.138 1.341 1.00 0.49 N ATOM 630 CA THR A 50 -8.070 -0.867 2.262 1.00 0.49 C ATOM 631 C THR A 50 -8.308 -2.309 1.777 1.00 0.46 C ATOM 632 O THR A 50 -7.482 -3.161 1.993 1.00 0.52 O ATOM 633 CB THR A 50 -8.683 -0.649 3.649 1.00 0.60 C ATOM 634 OG1 THR A 50 -8.587 -0.129 4.060 1.00 1.49 O ATOM 635 CG2 THR A 50 -8.718 -1.001 4.431 1.00 0.98 C ATOM 0 H THR A 50 -9.312 0.701 1.719 1.00 0.49 H new ATOM 0 HA THR A 50 -6.988 -0.747 2.319 1.00 0.49 H new ATOM 0 HB THR A 50 -9.344 -0.944 2.834 1.00 0.60 H new ATOM 0 HG1 THR A 50 -9.110 0.638 3.745 1.00 1.49 H new ATOM 0 HG21 THR A 50 -9.341 -0.385 5.080 1.00 0.98 H new ATOM 0 HG22 THR A 50 -9.145 -2.001 4.361 1.00 0.98 H new ATOM 0 HG23 THR A 50 -7.712 -1.064 4.847 1.00 0.98 H new ATOM 638 N TYR A 51 -9.426 -2.574 1.123 1.00 0.44 N ATOM 639 CA TYR A 51 -9.688 -3.915 0.600 1.00 0.42 C ATOM 640 C TYR A 51 -8.760 -4.202 -0.579 1.00 0.38 C ATOM 641 O TYR A 51 -8.345 -5.306 -0.789 1.00 0.38 O ATOM 642 CB TYR A 51 -11.150 -4.048 0.184 1.00 0.50 C ATOM 643 CG TYR A 51 -11.516 -5.389 -0.387 1.00 0.57 C ATOM 644 CD1 TYR A 51 -11.695 -6.073 -0.539 1.00 1.39 C ATOM 645 CD2 TYR A 51 -11.676 -5.963 -0.778 1.00 1.19 C ATOM 646 CE1 TYR A 51 -12.020 -7.289 -1.062 1.00 1.45 C ATOM 647 CE2 TYR A 51 -12.003 -7.178 -1.301 1.00 1.24 C ATOM 648 CZ TYR A 51 -12.174 -7.837 -1.441 1.00 0.83 C ATOM 649 OH TYR A 51 -12.495 -9.052 -1.967 1.00 1.00 O ATOM 0 H TYR A 51 -10.162 -1.892 0.940 1.00 0.44 H new ATOM 0 HA TYR A 51 -9.492 -4.647 1.384 1.00 0.42 H new ATOM 0 HB2 TYR A 51 -11.781 -3.852 1.051 1.00 0.50 H new ATOM 0 HB3 TYR A 51 -11.376 -3.279 -0.555 1.00 0.50 H new ATOM 0 HD1 TYR A 51 -11.749 -6.392 0.491 1.00 1.39 H new ATOM 0 HD2 TYR A 51 -11.586 -5.464 -1.731 1.00 1.19 H new ATOM 0 HE1 TYR A 51 -12.094 -7.795 -0.111 1.00 1.45 H new ATOM 0 HE2 TYR A 51 -11.969 -6.859 -2.332 1.00 1.24 H new ATOM 0 HH TYR A 51 -12.543 -8.983 -2.943 1.00 1.00 H new ATOM 655 N ASP A 52 -8.492 -3.158 -1.315 1.00 0.37 N ATOM 656 CA ASP A 52 -7.561 -3.312 -2.461 1.00 0.35 C ATOM 657 C ASP A 52 -6.192 -3.822 -1.994 1.00 0.31 C ATOM 658 O ASP A 52 -5.656 -4.775 -2.555 1.00 0.31 O ATOM 659 CB ASP A 52 -7.405 -2.028 -3.265 1.00 0.37 C ATOM 660 CG ASP A 52 -8.229 -1.800 -4.221 1.00 0.75 C ATOM 661 OD1 ASP A 52 -8.850 -1.620 -4.401 1.00 1.45 O ATOM 662 OD2 ASP A 52 -8.267 -1.784 -4.827 1.00 1.35 O ATOM 0 H ASP A 52 -8.871 -2.222 -1.174 1.00 0.37 H new ATOM 0 HA ASP A 52 -8.006 -4.054 -3.124 1.00 0.35 H new ATOM 0 HB2 ASP A 52 -7.466 -1.192 -2.569 1.00 0.37 H new ATOM 0 HB3 ASP A 52 -6.399 -2.020 -3.685 1.00 0.37 H new ATOM 667 N CYS A 53 -5.680 -3.204 -0.953 1.00 0.30 N ATOM 668 CA CYS A 53 -4.407 -3.678 -0.374 1.00 0.30 C ATOM 669 C CYS A 53 -4.538 -5.138 0.142 1.00 0.31 C ATOM 670 O CYS A 53 -3.729 -6.024 -0.162 1.00 0.31 O ATOM 671 CB CYS A 53 -3.953 -2.746 0.765 1.00 0.34 C ATOM 672 SG CYS A 53 -3.750 -2.965 2.014 1.00 1.19 S ATOM 0 H CYS A 53 -6.096 -2.396 -0.490 1.00 0.30 H new ATOM 0 HA CYS A 53 -3.653 -3.663 -1.161 1.00 0.30 H new ATOM 0 HB2 CYS A 53 -3.009 -2.332 0.410 1.00 0.34 H new ATOM 0 HB3 CYS A 53 -4.681 -1.935 0.752 1.00 0.34 H new ATOM 677 N GLN A 54 -5.601 -5.326 0.907 1.00 0.33 N ATOM 678 CA GLN A 54 -5.959 -6.597 1.533 1.00 0.38 C ATOM 679 C GLN A 54 -6.101 -7.738 0.526 1.00 0.40 C ATOM 680 O GLN A 54 -5.497 -8.787 0.675 1.00 0.43 O ATOM 681 CB GLN A 54 -7.200 -6.446 2.393 1.00 0.42 C ATOM 682 CG GLN A 54 -7.640 -7.704 3.103 1.00 0.52 C ATOM 683 CD GLN A 54 -8.711 -7.617 3.849 1.00 0.83 C ATOM 684 OE1 GLN A 54 -9.370 -7.612 4.135 1.00 1.24 O ATOM 685 NE2 GLN A 54 -8.899 -7.554 4.172 1.00 1.71 N ATOM 0 H GLN A 54 -6.261 -4.578 1.118 1.00 0.33 H new ATOM 0 HA GLN A 54 -5.129 -6.875 2.182 1.00 0.38 H new ATOM 0 HB2 GLN A 54 -7.016 -5.672 3.138 1.00 0.42 H new ATOM 0 HB3 GLN A 54 -8.019 -6.096 1.765 1.00 0.42 H new ATOM 0 HG2 GLN A 54 -7.811 -8.476 2.352 1.00 0.52 H new ATOM 0 HG3 GLN A 54 -6.816 -8.046 3.730 1.00 0.52 H new ATOM 0 HE21 GLN A 54 -8.390 -7.287 5.015 1.00 1.71 H new ATOM 0 HE22 GLN A 54 -9.914 -7.652 4.199 1.00 1.71 H new ATOM 692 N ARG A 55 -6.859 -7.485 -0.509 1.00 0.41 N ATOM 693 CA ARG A 55 -7.131 -8.450 -1.548 1.00 0.48 C ATOM 694 C ARG A 55 -5.840 -8.741 -2.273 1.00 0.47 C ATOM 695 O ARG A 55 -5.541 -9.913 -2.451 1.00 0.56 O ATOM 696 CB ARG A 55 -8.159 -7.882 -2.514 1.00 0.52 C ATOM 697 CG ARG A 55 -8.557 -8.787 -3.642 1.00 0.62 C ATOM 698 CD ARG A 55 -9.502 -8.073 -4.560 1.00 0.70 C ATOM 699 NE ARG A 55 -9.978 -8.712 -5.540 1.00 0.90 N ATOM 700 CZ ARG A 55 -10.526 -8.257 -6.542 1.00 1.18 C ATOM 701 NH1 ARG A 55 -10.572 -7.172 -6.742 1.00 1.34 N ATOM 702 NH2 ARG A 55 -11.004 -8.892 -7.347 1.00 1.58 N ATOM 0 H ARG A 55 -7.315 -6.585 -0.658 1.00 0.41 H new ATOM 0 HA ARG A 55 -7.529 -9.369 -1.119 1.00 0.48 H new ATOM 0 HB2 ARG A 55 -9.054 -7.618 -1.950 1.00 0.52 H new ATOM 0 HB3 ARG A 55 -7.764 -6.958 -2.935 1.00 0.52 H new ATOM 0 HG2 ARG A 55 -7.672 -9.106 -4.193 1.00 0.62 H new ATOM 0 HG3 ARG A 55 -9.029 -9.687 -3.248 1.00 0.62 H new ATOM 0 HD2 ARG A 55 -10.338 -7.710 -3.961 1.00 0.70 H new ATOM 0 HD3 ARG A 55 -8.987 -7.196 -4.953 1.00 0.70 H new ATOM 0 HE ARG A 55 -9.898 -9.728 -5.495 1.00 0.90 H new ATOM 0 HH11 ARG A 55 -10.152 -6.514 -6.085 1.00 1.34 H new ATOM 0 HH12 ARG A 55 -11.035 -6.828 -7.583 1.00 1.34 H new ATOM 0 HH21 ARG A 55 -10.997 -9.909 -7.266 1.00 1.58 H new ATOM 0 HH22 ARG A 55 -11.442 -8.448 -8.154 1.00 1.58 H new ATOM 716 N THR A 56 -5.040 -7.804 -2.682 1.00 0.41 N ATOM 717 CA THR A 56 -3.896 -8.171 -3.445 1.00 0.45 C ATOM 718 C THR A 56 -2.767 -8.780 -2.611 1.00 0.43 C ATOM 719 O THR A 56 -2.145 -9.741 -3.052 1.00 0.44 O ATOM 720 CB THR A 56 -3.386 -7.009 -4.351 1.00 0.50 C ATOM 721 OG1 THR A 56 -2.325 -7.457 -5.197 1.00 0.60 O ATOM 722 CG2 THR A 56 -2.889 -5.845 -3.537 1.00 0.46 C ATOM 0 H THR A 56 -5.156 -6.806 -2.505 1.00 0.41 H new ATOM 0 HA THR A 56 -4.240 -8.968 -4.104 1.00 0.45 H new ATOM 0 HB THR A 56 -4.234 -6.685 -4.954 1.00 0.50 H new ATOM 0 HG1 THR A 56 -2.019 -6.715 -5.759 1.00 0.60 H new ATOM 0 HG21 THR A 56 -2.542 -5.056 -4.204 1.00 0.46 H new ATOM 0 HG22 THR A 56 -3.699 -5.464 -2.915 1.00 0.46 H new ATOM 0 HG23 THR A 56 -2.065 -6.171 -2.902 1.00 0.46 H new ATOM 730 N CYS A 57 -2.512 -8.306 -1.411 1.00 0.44 N ATOM 731 CA CYS A 57 -1.391 -8.780 -0.647 1.00 0.51 C ATOM 732 C CYS A 57 -1.714 -9.860 0.373 1.00 0.58 C ATOM 733 O CYS A 57 -0.838 -10.546 0.872 1.00 0.65 O ATOM 734 CB CYS A 57 -0.610 -7.640 -0.057 1.00 0.55 C ATOM 735 SG CYS A 57 0.257 -6.816 -0.965 1.00 0.93 S ATOM 0 H CYS A 57 -3.071 -7.590 -0.947 1.00 0.44 H new ATOM 0 HA CYS A 57 -0.752 -9.291 -1.366 1.00 0.51 H new ATOM 0 HB2 CYS A 57 -1.320 -6.967 0.424 1.00 0.55 H new ATOM 0 HB3 CYS A 57 0.026 -8.047 0.729 1.00 0.55 H new ATOM 740 N LEU A 58 -2.961 -10.027 0.674 1.00 0.66 N ATOM 741 CA LEU A 58 -3.311 -10.954 1.679 1.00 0.87 C ATOM 742 C LEU A 58 -3.753 -12.243 1.137 1.00 0.91 C ATOM 743 O LEU A 58 -3.651 -13.287 1.763 1.00 1.00 O ATOM 744 CB LEU A 58 -4.316 -10.315 2.492 1.00 1.19 C ATOM 745 CG LEU A 58 -4.748 -11.104 3.630 1.00 1.53 C ATOM 746 CD1 LEU A 58 -4.295 -11.470 4.375 1.00 1.83 C ATOM 747 CD2 LEU A 58 -5.344 -10.794 4.179 1.00 2.21 C ATOM 0 H LEU A 58 -3.741 -9.535 0.239 1.00 0.66 H new ATOM 0 HA LEU A 58 -2.439 -11.211 2.281 1.00 0.87 H new ATOM 0 HB2 LEU A 58 -3.926 -9.363 2.851 1.00 1.19 H new ATOM 0 HB3 LEU A 58 -5.182 -10.090 1.870 1.00 1.19 H new ATOM 0 HG LEU A 58 -4.867 -11.785 2.787 1.00 1.53 H new ATOM 0 HD11 LEU A 58 -5.005 -12.004 5.006 1.00 1.83 H new ATOM 0 HD12 LEU A 58 -3.526 -12.161 4.030 1.00 1.83 H new ATOM 0 HD13 LEU A 58 -3.831 -10.668 4.949 1.00 1.83 H new ATOM 0 HD21 LEU A 58 -5.534 -11.528 4.962 1.00 2.21 H new ATOM 0 HD22 LEU A 58 -4.979 -9.870 4.628 1.00 2.21 H new ATOM 0 HD23 LEU A 58 -6.268 -10.594 3.637 1.00 2.21 H new ATOM 752 N TYR A 59 -4.197 -12.209 -0.032 1.00 0.94 N ATOM 753 CA TYR A 59 -4.652 -13.397 -0.618 1.00 1.13 C ATOM 754 C TYR A 59 -3.626 -14.138 -1.331 1.00 1.05 C ATOM 755 O TYR A 59 -3.513 -14.031 -2.488 1.00 1.23 O ATOM 756 CB TYR A 59 -5.809 -13.135 -1.431 1.00 1.43 C ATOM 757 CG TYR A 59 -6.940 -12.666 -0.706 1.00 1.63 C ATOM 758 CD1 TYR A 59 -7.363 -12.080 -0.358 1.00 2.13 C ATOM 759 CD2 TYR A 59 -7.579 -12.828 -0.367 1.00 2.13 C ATOM 760 CE1 TYR A 59 -8.390 -11.662 0.307 1.00 2.35 C ATOM 761 CE2 TYR A 59 -8.605 -12.414 0.296 1.00 2.39 C ATOM 762 CZ TYR A 59 -9.007 -11.832 0.631 1.00 2.16 C ATOM 763 OH TYR A 59 -10.030 -11.418 1.296 1.00 2.46 O ATOM 0 H TYR A 59 -4.261 -11.375 -0.615 1.00 0.94 H new ATOM 0 HA TYR A 59 -4.941 -14.061 0.196 1.00 1.13 H new ATOM 0 HB2 TYR A 59 -5.546 -12.397 -2.189 1.00 1.43 H new ATOM 0 HB3 TYR A 59 -6.083 -14.049 -1.958 1.00 1.43 H new ATOM 0 HD1 TYR A 59 -6.779 -11.189 -0.534 1.00 2.13 H new ATOM 0 HD2 TYR A 59 -7.711 -13.894 -0.479 1.00 2.13 H new ATOM 0 HE1 TYR A 59 -8.265 -10.596 0.426 1.00 2.35 H new ATOM 0 HE2 TYR A 59 -9.196 -13.300 0.476 1.00 2.39 H new ATOM 0 HH TYR A 59 -10.619 -12.175 1.495 1.00 2.46 H new ATOM 771 N THR A 60 -2.853 -14.824 -0.640 1.00 0.90 N ATOM 772 CA THR A 60 -1.796 -15.520 -1.127 1.00 0.94 C ATOM 773 C THR A 60 -1.755 -16.805 -0.658 1.00 1.07 C ATOM 774 O THR A 60 -1.701 -17.624 -0.885 1.00 1.22 O ATOM 775 CB THR A 60 -0.641 -14.845 -0.878 1.00 1.21 C ATOM 776 OG1 THR A 60 0.436 -15.554 -1.337 1.00 1.46 O ATOM 777 CG2 THR A 60 -0.534 -14.514 0.416 1.00 1.44 C ATOM 778 OXT THR A 60 -1.891 -16.994 -0.049 1.00 1.67 O ATOM 0 H THR A 60 -2.959 -14.917 0.370 1.00 0.90 H new ATOM 0 HA THR A 60 -1.917 -15.606 -2.207 1.00 0.94 H new ATOM 0 HB THR A 60 -0.663 -13.904 -1.427 1.00 1.21 H new ATOM 0 HG1 THR A 60 1.259 -15.055 -1.152 1.00 1.46 H new ATOM 0 HG21 THR A 60 0.400 -13.976 0.578 1.00 1.44 H new ATOM 0 HG22 THR A 60 -1.373 -13.878 0.699 1.00 1.44 H new ATOM 0 HG23 THR A 60 -0.543 -15.418 1.025 1.00 1.44 H new