USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 Set 1.1: A 41 SER OG : rot 130:sc= 0.851 USER MOD Set 1.2: A 44 THR OG1 : rot -140:sc= 0.832 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.916 K(o=0.44,f=-0.3) USER MOD Set 2.2: A 55 THR OG1 : rot 180:sc= -0.473 USER MOD Set 3.1: A 9 THR OG1 : rot 70:sc= -0.244 USER MOD Set 3.2: A 57 CYS SG : rot 130:sc= -1.91! USER MOD Set 4.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 150:sc= -0.226 USER MOD Single : A 7 TYR OH : rot -21:sc= -2.46 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 172:sc= -0.87 USER MOD Single : A 14 THR OG1 : rot 49:sc= 1.09 USER MOD Single : A 16 CYS SG : rot 180:sc= -1.98! USER MOD Single : A 20 CYS SG : rot 94:sc= -0.856 USER MOD Single : A 27 MET CE :methyl -173:sc= 0 (180deg=-0.0315) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.497 K(o=-0.5,f=-1.6) USER MOD Single : A 40 SER OG : rot 160:sc= 0.548 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot -110:sc= -5.17! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 180:sc= 0.156 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.352 USER MOD Single : A 63 SER OG : rot 133:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 0.895 -5.265 9.107 1.00 1.73 N ATOM 30 CA SER A 3 1.590 -5.656 7.892 1.00 1.37 C ATOM 31 C SER A 3 1.270 -4.669 6.766 1.00 1.30 C ATOM 32 O SER A 3 0.345 -3.866 6.884 1.00 1.81 O ATOM 33 CB SER A 3 1.213 -7.078 7.475 1.00 1.64 C ATOM 34 OG SER A 3 -0.079 -7.134 6.875 1.00 2.23 O ATOM 0 HA SER A 3 2.662 -5.637 8.090 1.00 1.37 H new ATOM 0 HB2 SER A 3 1.955 -7.459 6.773 1.00 1.64 H new ATOM 0 HB3 SER A 3 1.236 -7.730 8.348 1.00 1.64 H new ATOM 0 HG SER A 3 -0.105 -7.864 6.222 1.00 2.23 H new ATOM 40 N VAL A 4 2.052 -4.763 5.702 1.00 1.15 N ATOM 41 CA VAL A 4 1.865 -3.889 4.555 1.00 1.10 C ATOM 42 C VAL A 4 2.799 -4.328 3.426 1.00 1.10 C ATOM 43 O VAL A 4 3.484 -3.501 2.827 1.00 1.75 O ATOM 44 CB VAL A 4 2.072 -2.431 4.971 1.00 1.25 C ATOM 45 CG1 VAL A 4 3.532 -2.169 5.345 1.00 2.20 C ATOM 46 CG2 VAL A 4 1.609 -1.477 3.867 1.00 1.90 C ATOM 0 H VAL A 4 2.817 -5.431 5.609 1.00 1.15 H new ATOM 0 HA VAL A 4 0.845 -3.965 4.179 1.00 1.10 H new ATOM 0 HB VAL A 4 1.462 -2.244 5.855 1.00 1.25 H new ATOM 0 HG11 VAL A 4 3.651 -1.126 5.637 1.00 2.20 H new ATOM 0 HG12 VAL A 4 3.816 -2.813 6.177 1.00 2.20 H new ATOM 0 HG13 VAL A 4 4.171 -2.381 4.488 1.00 2.20 H new ATOM 0 HG21 VAL A 4 1.766 -0.447 4.187 1.00 1.90 H new ATOM 0 HG22 VAL A 4 2.181 -1.667 2.959 1.00 1.90 H new ATOM 0 HG23 VAL A 4 0.549 -1.637 3.668 1.00 1.90 H new ATOM 56 N LYS A 5 2.796 -5.628 3.170 1.00 0.90 N ATOM 57 CA LYS A 5 3.635 -6.186 2.124 1.00 0.89 C ATOM 58 C LYS A 5 3.145 -5.686 0.763 1.00 0.93 C ATOM 59 O LYS A 5 2.172 -4.939 0.686 1.00 1.08 O ATOM 60 CB LYS A 5 3.687 -7.711 2.235 1.00 0.99 C ATOM 61 CG LYS A 5 4.962 -8.165 2.948 1.00 1.48 C ATOM 62 CD LYS A 5 5.515 -9.447 2.321 1.00 2.18 C ATOM 63 CE LYS A 5 6.304 -9.138 1.047 1.00 2.23 C ATOM 64 NZ LYS A 5 7.588 -9.874 1.042 1.00 3.01 N ATOM 0 H LYS A 5 2.226 -6.311 3.669 1.00 0.90 H new ATOM 0 HA LYS A 5 4.664 -5.845 2.239 1.00 0.89 H new ATOM 0 HB2 LYS A 5 2.814 -8.070 2.780 1.00 0.99 H new ATOM 0 HB3 LYS A 5 3.645 -8.153 1.240 1.00 0.99 H new ATOM 0 HG2 LYS A 5 5.713 -7.377 2.895 1.00 1.48 H new ATOM 0 HG3 LYS A 5 4.752 -8.334 4.004 1.00 1.48 H new ATOM 0 HD2 LYS A 5 6.159 -9.958 3.037 1.00 2.18 H new ATOM 0 HD3 LYS A 5 4.694 -10.126 2.089 1.00 2.18 H new ATOM 0 HE2 LYS A 5 5.716 -9.415 0.172 1.00 2.23 H new ATOM 0 HE3 LYS A 5 6.492 -8.066 0.979 1.00 2.23 H new ATOM 0 HZ1 LYS A 5 8.111 -9.653 0.171 1.00 3.01 H new ATOM 0 HZ2 LYS A 5 8.154 -9.590 1.867 1.00 3.01 H new ATOM 0 HZ3 LYS A 5 7.402 -10.896 1.085 1.00 3.01 H new ATOM 78 N ILE A 6 3.844 -6.118 -0.277 1.00 1.07 N ATOM 79 CA ILE A 6 3.493 -5.723 -1.630 1.00 1.17 C ATOM 80 C ILE A 6 2.347 -6.604 -2.133 1.00 0.98 C ATOM 81 O ILE A 6 2.565 -7.748 -2.529 1.00 1.37 O ATOM 82 CB ILE A 6 4.728 -5.748 -2.532 1.00 1.55 C ATOM 83 CG1 ILE A 6 5.724 -4.659 -2.129 1.00 1.70 C ATOM 84 CG2 ILE A 6 4.333 -5.645 -4.007 1.00 2.11 C ATOM 85 CD1 ILE A 6 6.833 -5.232 -1.242 1.00 1.90 C ATOM 0 H ILE A 6 4.651 -6.738 -0.209 1.00 1.07 H new ATOM 0 HA ILE A 6 3.135 -4.694 -1.646 1.00 1.17 H new ATOM 0 HB ILE A 6 5.228 -6.707 -2.399 1.00 1.55 H new ATOM 0 HG12 ILE A 6 6.162 -4.213 -3.022 1.00 1.70 H new ATOM 0 HG13 ILE A 6 5.203 -3.863 -1.597 1.00 1.70 H new ATOM 0 HG21 ILE A 6 5.230 -5.665 -4.626 1.00 2.11 H new ATOM 0 HG22 ILE A 6 3.691 -6.485 -4.271 1.00 2.11 H new ATOM 0 HG23 ILE A 6 3.797 -4.711 -4.176 1.00 2.11 H new ATOM 0 HD11 ILE A 6 7.528 -4.438 -0.969 1.00 1.90 H new ATOM 0 HD12 ILE A 6 6.394 -5.656 -0.339 1.00 1.90 H new ATOM 0 HD13 ILE A 6 7.368 -6.011 -1.786 1.00 1.90 H new ATOM 97 N TYR A 7 1.150 -6.037 -2.100 1.00 0.70 N ATOM 98 CA TYR A 7 -0.031 -6.755 -2.547 1.00 0.52 C ATOM 99 C TYR A 7 -0.889 -5.883 -3.465 1.00 0.45 C ATOM 100 O TYR A 7 -0.908 -4.661 -3.327 1.00 0.50 O ATOM 101 CB TYR A 7 -0.829 -7.083 -1.283 1.00 0.55 C ATOM 102 CG TYR A 7 -0.067 -7.940 -0.271 1.00 0.87 C ATOM 103 CD1 TYR A 7 0.650 -9.040 -0.697 1.00 1.51 C ATOM 104 CD2 TYR A 7 -0.096 -7.613 1.070 1.00 2.41 C ATOM 105 CE1 TYR A 7 1.367 -9.846 0.255 1.00 1.63 C ATOM 106 CE2 TYR A 7 0.622 -8.419 2.023 1.00 2.80 C ATOM 107 CZ TYR A 7 1.318 -9.496 1.569 1.00 1.76 C ATOM 108 OH TYR A 7 1.996 -10.258 2.469 1.00 2.22 O ATOM 0 H TYR A 7 0.973 -5.088 -1.770 1.00 0.70 H new ATOM 0 HA TYR A 7 0.252 -7.647 -3.107 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -1.128 -6.151 -0.803 1.00 0.55 H new ATOM 0 HB3 TYR A 7 -1.744 -7.603 -1.568 1.00 0.55 H new ATOM 0 HD1 TYR A 7 0.673 -9.296 -1.746 1.00 1.51 H new ATOM 0 HD2 TYR A 7 -0.657 -6.753 1.404 1.00 2.41 H new ATOM 0 HE1 TYR A 7 1.931 -10.709 -0.066 1.00 1.63 H new ATOM 0 HE2 TYR A 7 0.608 -8.174 3.075 1.00 2.80 H new ATOM 0 HH TYR A 7 2.159 -11.146 2.089 1.00 2.22 H new ATOM 118 N ASP A 8 -1.578 -6.545 -4.383 1.00 0.45 N ATOM 119 CA ASP A 8 -2.436 -5.845 -5.324 1.00 0.52 C ATOM 120 C ASP A 8 -3.840 -5.716 -4.730 1.00 0.68 C ATOM 121 O ASP A 8 -4.834 -5.874 -5.436 1.00 0.92 O ATOM 122 CB ASP A 8 -2.550 -6.614 -6.642 1.00 0.73 C ATOM 123 CG ASP A 8 -2.590 -8.137 -6.502 1.00 1.34 C ATOM 124 OD1 ASP A 8 -3.560 -8.624 -5.882 1.00 1.35 O ATOM 125 OD2 ASP A 8 -1.650 -8.779 -7.017 1.00 2.89 O ATOM 0 H ASP A 8 -1.560 -7.559 -4.495 1.00 0.45 H new ATOM 0 HA ASP A 8 -1.998 -4.865 -5.514 1.00 0.52 H new ATOM 0 HB2 ASP A 8 -3.453 -6.288 -7.158 1.00 0.73 H new ATOM 0 HB3 ASP A 8 -1.705 -6.345 -7.276 1.00 0.73 H new ATOM 130 N THR A 9 -3.877 -5.431 -3.437 1.00 0.69 N ATOM 131 CA THR A 9 -5.141 -5.278 -2.739 1.00 0.92 C ATOM 132 C THR A 9 -5.538 -3.802 -2.667 1.00 0.77 C ATOM 133 O THR A 9 -5.093 -3.080 -1.777 1.00 0.76 O ATOM 134 CB THR A 9 -5.006 -5.939 -1.365 1.00 1.18 C ATOM 135 OG1 THR A 9 -6.294 -5.776 -0.774 1.00 1.54 O ATOM 136 CG2 THR A 9 -4.069 -5.167 -0.434 1.00 1.16 C ATOM 0 H THR A 9 -3.050 -5.302 -2.854 1.00 0.69 H new ATOM 0 HA THR A 9 -5.950 -5.773 -3.276 1.00 0.92 H new ATOM 0 HB THR A 9 -4.639 -6.958 -1.486 1.00 1.18 H new ATOM 0 HG1 THR A 9 -6.941 -6.350 -1.235 1.00 1.54 H new ATOM 0 HG21 THR A 9 -4.008 -5.678 0.527 1.00 1.16 H new ATOM 0 HG22 THR A 9 -3.076 -5.114 -0.880 1.00 1.16 H new ATOM 0 HG23 THR A 9 -4.454 -4.158 -0.285 1.00 1.16 H new ATOM 144 N CYS A 10 -6.368 -3.399 -3.617 1.00 0.74 N ATOM 145 CA CYS A 10 -6.828 -2.022 -3.674 1.00 0.61 C ATOM 146 C CYS A 10 -8.171 -1.993 -4.406 1.00 0.73 C ATOM 147 O CYS A 10 -8.322 -2.614 -5.457 1.00 0.98 O ATOM 148 CB CYS A 10 -5.797 -1.106 -4.337 1.00 0.40 C ATOM 149 SG CYS A 10 -6.053 0.681 -4.041 1.00 0.39 S ATOM 0 H CYS A 10 -6.734 -4.002 -4.354 1.00 0.74 H new ATOM 0 HA CYS A 10 -6.958 -1.639 -2.662 1.00 0.61 H new ATOM 0 HB2 CYS A 10 -4.805 -1.380 -3.979 1.00 0.40 H new ATOM 0 HB3 CYS A 10 -5.809 -1.287 -5.412 1.00 0.40 H new ATOM 0 HG CYS A 10 -5.123 1.359 -4.646 1.00 0.39 H new ATOM 154 N ILE A 11 -9.112 -1.266 -3.823 1.00 0.69 N ATOM 155 CA ILE A 11 -10.437 -1.149 -4.408 1.00 0.81 C ATOM 156 C ILE A 11 -10.559 0.201 -5.117 1.00 0.87 C ATOM 157 O ILE A 11 -11.462 0.400 -5.928 1.00 0.97 O ATOM 158 CB ILE A 11 -11.513 -1.385 -3.346 1.00 0.90 C ATOM 159 CG1 ILE A 11 -11.553 -0.233 -2.340 1.00 0.92 C ATOM 160 CG2 ILE A 11 -11.321 -2.739 -2.661 1.00 0.98 C ATOM 161 CD1 ILE A 11 -12.574 0.826 -2.758 1.00 1.91 C ATOM 0 H ILE A 11 -8.984 -0.752 -2.951 1.00 0.69 H new ATOM 0 HA ILE A 11 -10.591 -1.921 -5.162 1.00 0.81 H new ATOM 0 HB ILE A 11 -12.483 -1.412 -3.843 1.00 0.90 H new ATOM 0 HG12 ILE A 11 -11.806 -0.617 -1.352 1.00 0.92 H new ATOM 0 HG13 ILE A 11 -10.565 0.220 -2.262 1.00 0.92 H new ATOM 0 HG21 ILE A 11 -12.099 -2.881 -1.911 1.00 0.98 H new ATOM 0 HG22 ILE A 11 -11.383 -3.535 -3.404 1.00 0.98 H new ATOM 0 HG23 ILE A 11 -10.343 -2.768 -2.180 1.00 0.98 H new ATOM 0 HD11 ILE A 11 -12.582 1.633 -2.025 1.00 1.91 H new ATOM 0 HD12 ILE A 11 -12.304 1.226 -3.736 1.00 1.91 H new ATOM 0 HD13 ILE A 11 -13.565 0.375 -2.811 1.00 1.91 H new ATOM 173 N GLY A 12 -9.636 1.093 -4.788 1.00 0.96 N ATOM 174 CA GLY A 12 -9.628 2.418 -5.384 1.00 1.13 C ATOM 175 C GLY A 12 -9.808 3.499 -4.317 1.00 1.19 C ATOM 176 O GLY A 12 -10.415 4.538 -4.577 1.00 1.44 O ATOM 0 H GLY A 12 -8.888 0.924 -4.116 1.00 0.96 H new ATOM 0 HA2 GLY A 12 -8.689 2.577 -5.913 1.00 1.13 H new ATOM 0 HA3 GLY A 12 -10.427 2.494 -6.122 1.00 1.13 H new ATOM 180 N CYS A 13 -9.271 3.220 -3.139 1.00 1.10 N ATOM 181 CA CYS A 13 -9.364 4.156 -2.032 1.00 1.17 C ATOM 182 C CYS A 13 -7.974 4.742 -1.779 1.00 1.22 C ATOM 183 O CYS A 13 -6.987 4.271 -2.342 1.00 1.49 O ATOM 184 CB CYS A 13 -9.942 3.495 -0.779 1.00 1.09 C ATOM 185 SG CYS A 13 -8.836 3.515 0.678 1.00 0.85 S ATOM 0 H CYS A 13 -8.769 2.358 -2.927 1.00 1.10 H new ATOM 0 HA CYS A 13 -10.054 4.960 -2.290 1.00 1.17 H new ATOM 0 HB2 CYS A 13 -10.874 3.997 -0.517 1.00 1.09 H new ATOM 0 HB3 CYS A 13 -10.192 2.460 -1.014 1.00 1.09 H new ATOM 0 HG CYS A 13 -9.485 3.089 1.721 1.00 0.85 H new ATOM 190 N THR A 14 -7.940 5.759 -0.931 1.00 1.22 N ATOM 191 CA THR A 14 -6.687 6.413 -0.597 1.00 1.34 C ATOM 192 C THR A 14 -6.574 6.609 0.917 1.00 0.99 C ATOM 193 O THR A 14 -6.856 7.691 1.428 1.00 1.51 O ATOM 194 CB THR A 14 -6.611 7.722 -1.386 1.00 2.04 C ATOM 195 OG1 THR A 14 -7.720 8.480 -0.909 1.00 2.16 O ATOM 196 CG2 THR A 14 -6.906 7.527 -2.874 1.00 3.45 C ATOM 0 H THR A 14 -8.761 6.146 -0.465 1.00 1.22 H new ATOM 0 HA THR A 14 -5.833 5.797 -0.878 1.00 1.34 H new ATOM 0 HB THR A 14 -5.620 8.160 -1.267 1.00 2.04 H new ATOM 0 HG1 THR A 14 -7.726 8.470 0.071 1.00 2.16 H new ATOM 0 HG21 THR A 14 -6.839 8.486 -3.387 1.00 3.45 H new ATOM 0 HG22 THR A 14 -6.180 6.835 -3.301 1.00 3.45 H new ATOM 0 HG23 THR A 14 -7.910 7.120 -2.996 1.00 3.45 H new ATOM 204 N GLN A 15 -6.161 5.545 1.589 1.00 0.67 N ATOM 205 CA GLN A 15 -6.008 5.585 3.034 1.00 0.55 C ATOM 206 C GLN A 15 -4.587 5.178 3.428 1.00 0.90 C ATOM 207 O GLN A 15 -3.960 5.828 4.264 1.00 2.71 O ATOM 208 CB GLN A 15 -7.044 4.694 3.720 1.00 0.61 C ATOM 209 CG GLN A 15 -6.725 3.213 3.501 1.00 0.67 C ATOM 210 CD GLN A 15 -7.834 2.324 4.067 1.00 0.82 C ATOM 211 OE1 GLN A 15 -8.989 2.706 4.151 1.00 1.15 O ATOM 212 NE2 GLN A 15 -7.419 1.119 4.449 1.00 0.70 N ATOM 0 H GLN A 15 -5.927 4.650 1.160 1.00 0.67 H new ATOM 0 HA GLN A 15 -6.179 6.608 3.370 1.00 0.55 H new ATOM 0 HB2 GLN A 15 -7.065 4.911 4.788 1.00 0.61 H new ATOM 0 HB3 GLN A 15 -8.037 4.917 3.329 1.00 0.61 H new ATOM 0 HG2 GLN A 15 -6.605 3.017 2.436 1.00 0.67 H new ATOM 0 HG3 GLN A 15 -5.777 2.967 3.979 1.00 0.67 H new ATOM 0 HE21 GLN A 15 -6.436 0.863 4.351 1.00 0.70 H new ATOM 0 HE22 GLN A 15 -8.083 0.451 4.840 1.00 0.70 H new ATOM 221 N CYS A 16 -4.119 4.105 2.807 1.00 0.99 N ATOM 222 CA CYS A 16 -2.783 3.604 3.082 1.00 0.68 C ATOM 223 C CYS A 16 -1.798 4.330 2.164 1.00 0.65 C ATOM 224 O CYS A 16 -0.691 3.846 1.928 1.00 1.17 O ATOM 225 CB CYS A 16 -2.703 2.086 2.919 1.00 0.59 C ATOM 226 SG CYS A 16 -2.504 1.509 1.193 1.00 0.76 S ATOM 0 H CYS A 16 -4.641 3.569 2.114 1.00 0.99 H new ATOM 0 HA CYS A 16 -2.524 3.805 4.121 1.00 0.68 H new ATOM 0 HB2 CYS A 16 -1.866 1.715 3.510 1.00 0.59 H new ATOM 0 HB3 CYS A 16 -3.608 1.642 3.334 1.00 0.59 H new ATOM 0 HG CYS A 16 -2.445 0.210 1.174 1.00 0.76 H new ATOM 231 N VAL A 17 -2.235 5.478 1.670 1.00 0.53 N ATOM 232 CA VAL A 17 -1.406 6.275 0.782 1.00 0.60 C ATOM 233 C VAL A 17 -1.283 7.694 1.343 1.00 0.67 C ATOM 234 O VAL A 17 -0.749 8.583 0.681 1.00 0.85 O ATOM 235 CB VAL A 17 -1.977 6.242 -0.638 1.00 0.66 C ATOM 236 CG1 VAL A 17 -0.921 6.662 -1.663 1.00 0.91 C ATOM 237 CG2 VAL A 17 -2.542 4.859 -0.968 1.00 0.89 C ATOM 0 H VAL A 17 -3.153 5.876 1.868 1.00 0.53 H new ATOM 0 HA VAL A 17 -0.400 5.859 0.724 1.00 0.60 H new ATOM 0 HB VAL A 17 -2.796 6.960 -0.688 1.00 0.66 H new ATOM 0 HG11 VAL A 17 -1.352 6.630 -2.664 1.00 0.91 H new ATOM 0 HG12 VAL A 17 -0.585 7.676 -1.445 1.00 0.91 H new ATOM 0 HG13 VAL A 17 -0.072 5.980 -1.612 1.00 0.91 H new ATOM 0 HG21 VAL A 17 -2.942 4.862 -1.982 1.00 0.89 H new ATOM 0 HG22 VAL A 17 -1.749 4.115 -0.892 1.00 0.89 H new ATOM 0 HG23 VAL A 17 -3.338 4.614 -0.265 1.00 0.89 H new ATOM 247 N ARG A 18 -1.786 7.861 2.557 1.00 0.62 N ATOM 248 CA ARG A 18 -1.739 9.157 3.214 1.00 0.70 C ATOM 249 C ARG A 18 -0.929 9.065 4.509 1.00 0.68 C ATOM 250 O ARG A 18 -0.004 9.847 4.722 1.00 0.75 O ATOM 251 CB ARG A 18 -3.146 9.663 3.536 1.00 0.80 C ATOM 252 CG ARG A 18 -3.468 10.931 2.742 1.00 1.03 C ATOM 253 CD ARG A 18 -3.778 10.599 1.281 1.00 1.10 C ATOM 254 NE ARG A 18 -3.709 11.828 0.458 1.00 1.52 N ATOM 255 CZ ARG A 18 -2.567 12.417 0.082 1.00 2.24 C ATOM 256 NH1 ARG A 18 -1.389 11.896 0.455 1.00 4.00 N ATOM 257 NH2 ARG A 18 -2.600 13.529 -0.665 1.00 2.38 N ATOM 0 H ARG A 18 -2.228 7.121 3.103 1.00 0.62 H new ATOM 0 HA ARG A 18 -1.261 9.859 2.530 1.00 0.70 H new ATOM 0 HB2 ARG A 18 -3.877 8.889 3.303 1.00 0.80 H new ATOM 0 HB3 ARG A 18 -3.227 9.868 4.604 1.00 0.80 H new ATOM 0 HG2 ARG A 18 -4.321 11.439 3.192 1.00 1.03 H new ATOM 0 HG3 ARG A 18 -2.624 11.619 2.791 1.00 1.03 H new ATOM 0 HD2 ARG A 18 -3.067 9.861 0.908 1.00 1.10 H new ATOM 0 HD3 ARG A 18 -4.770 10.154 1.203 1.00 1.10 H new ATOM 0 HE ARG A 18 -4.587 12.253 0.159 1.00 1.52 H new ATOM 0 HH11 ARG A 18 -1.363 11.051 1.025 1.00 4.00 H new ATOM 0 HH12 ARG A 18 -0.519 12.345 0.168 1.00 4.00 H new ATOM 0 HH21 ARG A 18 -3.496 13.927 -0.947 1.00 2.38 H new ATOM 0 HH22 ARG A 18 -1.730 13.977 -0.951 1.00 2.38 H new ATOM 271 N ALA A 19 -1.306 8.104 5.339 1.00 0.68 N ATOM 272 CA ALA A 19 -0.626 7.900 6.607 1.00 0.78 C ATOM 273 C ALA A 19 0.743 7.269 6.350 1.00 0.96 C ATOM 274 O ALA A 19 0.883 6.047 6.380 1.00 2.00 O ATOM 275 CB ALA A 19 -1.501 7.044 7.524 1.00 0.85 C ATOM 0 H ALA A 19 -2.074 7.458 5.158 1.00 0.68 H new ATOM 0 HA ALA A 19 -0.460 8.852 7.112 1.00 0.78 H new ATOM 0 HB1 ALA A 19 -0.991 6.891 8.475 1.00 0.85 H new ATOM 0 HB2 ALA A 19 -2.450 7.551 7.699 1.00 0.85 H new ATOM 0 HB3 ALA A 19 -1.687 6.079 7.053 1.00 0.85 H new ATOM 281 N CYS A 20 1.720 8.130 6.106 1.00 1.04 N ATOM 282 CA CYS A 20 3.074 7.670 5.844 1.00 1.00 C ATOM 283 C CYS A 20 3.996 8.891 5.810 1.00 1.28 C ATOM 284 O CYS A 20 4.163 9.519 4.766 1.00 1.47 O ATOM 285 CB CYS A 20 3.156 6.857 4.551 1.00 0.83 C ATOM 286 SG CYS A 20 4.780 6.076 4.238 1.00 0.85 S ATOM 0 H CYS A 20 1.602 9.143 6.084 1.00 1.04 H new ATOM 0 HA CYS A 20 3.392 6.996 6.639 1.00 1.00 H new ATOM 0 HB2 CYS A 20 2.394 6.079 4.579 1.00 0.83 H new ATOM 0 HB3 CYS A 20 2.915 7.510 3.712 1.00 0.83 H new ATOM 0 HG CYS A 20 4.772 4.860 4.697 1.00 0.85 H new ATOM 291 N PRO A 21 4.587 9.197 6.996 1.00 1.44 N ATOM 292 CA PRO A 21 5.489 10.331 7.112 1.00 1.73 C ATOM 293 C PRO A 21 6.845 10.019 6.478 1.00 2.02 C ATOM 294 O PRO A 21 7.889 10.277 7.076 1.00 3.64 O ATOM 295 CB PRO A 21 5.581 10.611 8.603 1.00 1.84 C ATOM 296 CG PRO A 21 5.102 9.344 9.294 1.00 1.75 C ATOM 297 CD PRO A 21 4.414 8.476 8.253 1.00 1.46 C ATOM 0 HA PRO A 21 5.130 11.210 6.577 1.00 1.73 H new ATOM 0 HB2 PRO A 21 6.604 10.852 8.893 1.00 1.84 H new ATOM 0 HB3 PRO A 21 4.962 11.465 8.879 1.00 1.84 H new ATOM 0 HG2 PRO A 21 5.942 8.812 9.740 1.00 1.75 H new ATOM 0 HG3 PRO A 21 4.413 9.588 10.103 1.00 1.75 H new ATOM 0 HD2 PRO A 21 4.863 7.484 8.205 1.00 1.46 H new ATOM 0 HD3 PRO A 21 3.359 8.337 8.488 1.00 1.46 H new ATOM 305 N LEU A 22 6.788 9.470 5.273 1.00 0.89 N ATOM 306 CA LEU A 22 7.999 9.120 4.551 1.00 0.98 C ATOM 307 C LEU A 22 7.753 9.272 3.048 1.00 0.96 C ATOM 308 O LEU A 22 7.664 10.388 2.540 1.00 1.73 O ATOM 309 CB LEU A 22 8.482 7.727 4.957 1.00 1.09 C ATOM 310 CG LEU A 22 9.311 7.653 6.242 1.00 1.09 C ATOM 311 CD1 LEU A 22 8.811 6.529 7.152 1.00 1.72 C ATOM 312 CD2 LEU A 22 10.801 7.513 5.925 1.00 1.26 C ATOM 0 H LEU A 22 5.921 9.259 4.779 1.00 0.89 H new ATOM 0 HA LEU A 22 8.809 9.801 4.813 1.00 0.98 H new ATOM 0 HB2 LEU A 22 7.611 7.081 5.072 1.00 1.09 H new ATOM 0 HB3 LEU A 22 9.077 7.318 4.140 1.00 1.09 H new ATOM 0 HG LEU A 22 9.184 8.589 6.786 1.00 1.09 H new ATOM 0 HD11 LEU A 22 9.417 6.498 8.058 1.00 1.72 H new ATOM 0 HD12 LEU A 22 7.770 6.712 7.418 1.00 1.72 H new ATOM 0 HD13 LEU A 22 8.890 5.576 6.630 1.00 1.72 H new ATOM 0 HD21 LEU A 22 11.368 7.463 6.855 1.00 1.26 H new ATOM 0 HD22 LEU A 22 10.967 6.602 5.349 1.00 1.26 H new ATOM 0 HD23 LEU A 22 11.132 8.374 5.345 1.00 1.26 H new ATOM 324 N ASP A 23 7.650 8.132 2.380 1.00 1.27 N ATOM 325 CA ASP A 23 7.416 8.124 0.946 1.00 1.43 C ATOM 326 C ASP A 23 7.113 6.695 0.491 1.00 1.13 C ATOM 327 O ASP A 23 7.552 6.274 -0.578 1.00 1.62 O ATOM 328 CB ASP A 23 8.651 8.611 0.184 1.00 2.29 C ATOM 329 CG ASP A 23 9.525 9.611 0.941 1.00 3.80 C ATOM 330 OD1 ASP A 23 10.180 9.173 1.912 1.00 5.31 O ATOM 331 OD2 ASP A 23 9.520 10.792 0.532 1.00 4.03 O ATOM 0 H ASP A 23 7.724 7.208 2.805 1.00 1.27 H new ATOM 0 HA ASP A 23 6.578 8.789 0.737 1.00 1.43 H new ATOM 0 HB2 ASP A 23 9.260 7.747 -0.081 1.00 2.29 H new ATOM 0 HB3 ASP A 23 8.326 9.070 -0.750 1.00 2.29 H new ATOM 336 N VAL A 24 6.364 5.990 1.326 1.00 0.84 N ATOM 337 CA VAL A 24 5.996 4.617 1.023 1.00 1.18 C ATOM 338 C VAL A 24 4.552 4.579 0.521 1.00 1.48 C ATOM 339 O VAL A 24 3.821 5.561 0.646 1.00 3.25 O ATOM 340 CB VAL A 24 6.226 3.730 2.248 1.00 1.30 C ATOM 341 CG1 VAL A 24 6.170 2.249 1.873 1.00 1.75 C ATOM 342 CG2 VAL A 24 7.552 4.073 2.931 1.00 1.63 C ATOM 0 H VAL A 24 6.002 6.343 2.212 1.00 0.84 H new ATOM 0 HA VAL A 24 6.627 4.220 0.228 1.00 1.18 H new ATOM 0 HB VAL A 24 5.422 3.925 2.958 1.00 1.30 H new ATOM 0 HG11 VAL A 24 6.337 1.642 2.763 1.00 1.75 H new ATOM 0 HG12 VAL A 24 5.191 2.017 1.453 1.00 1.75 H new ATOM 0 HG13 VAL A 24 6.942 2.031 1.135 1.00 1.75 H new ATOM 0 HG21 VAL A 24 7.692 3.428 3.799 1.00 1.63 H new ATOM 0 HG22 VAL A 24 8.373 3.921 2.230 1.00 1.63 H new ATOM 0 HG23 VAL A 24 7.537 5.115 3.251 1.00 1.63 H new ATOM 352 N LEU A 25 4.182 3.436 -0.038 1.00 1.04 N ATOM 353 CA LEU A 25 2.838 3.257 -0.560 1.00 0.86 C ATOM 354 C LEU A 25 2.633 4.187 -1.757 1.00 0.74 C ATOM 355 O LEU A 25 1.897 5.168 -1.666 1.00 0.94 O ATOM 356 CB LEU A 25 1.803 3.447 0.551 1.00 0.75 C ATOM 357 CG LEU A 25 1.934 2.513 1.756 1.00 0.71 C ATOM 358 CD1 LEU A 25 2.124 3.309 3.048 1.00 0.87 C ATOM 359 CD2 LEU A 25 0.741 1.558 1.842 1.00 0.89 C ATOM 0 H LEU A 25 4.791 2.624 -0.141 1.00 1.04 H new ATOM 0 HA LEU A 25 2.701 2.238 -0.921 1.00 0.86 H new ATOM 0 HB2 LEU A 25 1.864 4.476 0.905 1.00 0.75 H new ATOM 0 HB3 LEU A 25 0.810 3.316 0.121 1.00 0.75 H new ATOM 0 HG LEU A 25 2.826 1.902 1.619 1.00 0.71 H new ATOM 0 HD11 LEU A 25 2.214 2.621 3.889 1.00 0.87 H new ATOM 0 HD12 LEU A 25 3.029 3.913 2.974 1.00 0.87 H new ATOM 0 HD13 LEU A 25 1.265 3.961 3.203 1.00 0.87 H new ATOM 0 HD21 LEU A 25 0.859 0.905 2.707 1.00 0.89 H new ATOM 0 HD22 LEU A 25 -0.179 2.133 1.945 1.00 0.89 H new ATOM 0 HD23 LEU A 25 0.692 0.954 0.936 1.00 0.89 H new ATOM 371 N GLU A 26 3.298 3.847 -2.852 1.00 0.51 N ATOM 372 CA GLU A 26 3.197 4.639 -4.065 1.00 0.46 C ATOM 373 C GLU A 26 2.413 3.876 -5.135 1.00 0.36 C ATOM 374 O GLU A 26 1.816 2.838 -4.849 1.00 0.39 O ATOM 375 CB GLU A 26 4.584 5.034 -4.579 1.00 0.58 C ATOM 376 CG GLU A 26 5.371 5.788 -3.506 1.00 0.69 C ATOM 377 CD GLU A 26 5.281 7.299 -3.720 1.00 1.23 C ATOM 378 OE1 GLU A 26 5.563 7.729 -4.860 1.00 1.80 O ATOM 379 OE2 GLU A 26 4.935 7.993 -2.740 1.00 2.56 O ATOM 0 H GLU A 26 3.909 3.033 -2.924 1.00 0.51 H new ATOM 0 HA GLU A 26 2.656 5.556 -3.832 1.00 0.46 H new ATOM 0 HB2 GLU A 26 5.133 4.141 -4.878 1.00 0.58 H new ATOM 0 HB3 GLU A 26 4.483 5.658 -5.467 1.00 0.58 H new ATOM 0 HG2 GLU A 26 4.984 5.533 -2.520 1.00 0.69 H new ATOM 0 HG3 GLU A 26 6.415 5.476 -3.529 1.00 0.69 H new ATOM 386 N MET A 27 2.441 4.418 -6.343 1.00 0.42 N ATOM 387 CA MET A 27 1.740 3.800 -7.456 1.00 0.44 C ATOM 388 C MET A 27 2.616 2.749 -8.140 1.00 0.43 C ATOM 389 O MET A 27 3.771 3.017 -8.469 1.00 0.47 O ATOM 390 CB MET A 27 1.345 4.875 -8.471 1.00 0.57 C ATOM 391 CG MET A 27 2.567 5.677 -8.924 1.00 1.19 C ATOM 392 SD MET A 27 2.612 5.768 -10.705 1.00 1.82 S ATOM 393 CE MET A 27 4.270 5.178 -11.005 1.00 3.46 C ATOM 0 H MET A 27 2.938 5.278 -6.576 1.00 0.42 H new ATOM 0 HA MET A 27 0.848 3.307 -7.070 1.00 0.44 H new ATOM 0 HB2 MET A 27 0.871 4.408 -9.335 1.00 0.57 H new ATOM 0 HB3 MET A 27 0.609 5.546 -8.028 1.00 0.57 H new ATOM 0 HG2 MET A 27 2.530 6.681 -8.501 1.00 1.19 H new ATOM 0 HG3 MET A 27 3.478 5.208 -8.553 1.00 1.19 H new ATOM 0 HE1 MET A 27 4.509 5.288 -12.063 1.00 3.46 H new ATOM 0 HE2 MET A 27 4.976 5.759 -10.411 1.00 3.46 H new ATOM 0 HE3 MET A 27 4.338 4.127 -10.725 1.00 3.46 H new ATOM 403 N VAL A 28 2.034 1.575 -8.335 1.00 0.42 N ATOM 404 CA VAL A 28 2.747 0.483 -8.974 1.00 0.43 C ATOM 405 C VAL A 28 1.924 -0.037 -10.154 1.00 0.45 C ATOM 406 O VAL A 28 0.764 0.339 -10.320 1.00 0.44 O ATOM 407 CB VAL A 28 3.070 -0.604 -7.946 1.00 0.43 C ATOM 408 CG1 VAL A 28 3.332 0.006 -6.568 1.00 0.46 C ATOM 409 CG2 VAL A 28 1.953 -1.647 -7.880 1.00 0.46 C ATOM 0 H VAL A 28 1.076 1.356 -8.061 1.00 0.42 H new ATOM 0 HA VAL A 28 3.701 0.831 -9.371 1.00 0.43 H new ATOM 0 HB VAL A 28 3.981 -1.109 -8.268 1.00 0.43 H new ATOM 0 HG11 VAL A 28 3.559 -0.788 -5.856 1.00 0.46 H new ATOM 0 HG12 VAL A 28 4.177 0.692 -6.628 1.00 0.46 H new ATOM 0 HG13 VAL A 28 2.447 0.549 -6.236 1.00 0.46 H new ATOM 0 HG21 VAL A 28 2.208 -2.407 -7.142 1.00 0.46 H new ATOM 0 HG22 VAL A 28 1.019 -1.163 -7.594 1.00 0.46 H new ATOM 0 HG23 VAL A 28 1.834 -2.115 -8.857 1.00 0.46 H new ATOM 419 N PRO A 29 2.572 -0.917 -10.963 1.00 0.50 N ATOM 420 CA PRO A 29 1.912 -1.492 -12.123 1.00 0.54 C ATOM 421 C PRO A 29 0.905 -2.566 -11.706 1.00 0.52 C ATOM 422 O PRO A 29 1.283 -3.587 -11.134 1.00 0.52 O ATOM 423 CB PRO A 29 3.038 -2.038 -12.986 1.00 0.61 C ATOM 424 CG PRO A 29 4.243 -2.166 -12.068 1.00 0.61 C ATOM 425 CD PRO A 29 3.944 -1.386 -10.797 1.00 0.54 C ATOM 0 HA PRO A 29 1.322 -0.761 -12.676 1.00 0.54 H new ATOM 0 HB2 PRO A 29 2.769 -3.004 -13.414 1.00 0.61 H new ATOM 0 HB3 PRO A 29 3.251 -1.368 -13.819 1.00 0.61 H new ATOM 0 HG2 PRO A 29 4.437 -3.213 -11.837 1.00 0.61 H new ATOM 0 HG3 PRO A 29 5.137 -1.776 -12.554 1.00 0.61 H new ATOM 0 HD2 PRO A 29 4.043 -2.016 -9.913 1.00 0.54 H new ATOM 0 HD3 PRO A 29 4.635 -0.552 -10.672 1.00 0.54 H new ATOM 433 N TRP A 30 -0.357 -2.297 -12.006 1.00 0.53 N ATOM 434 CA TRP A 30 -1.421 -3.227 -11.668 1.00 0.53 C ATOM 435 C TRP A 30 -2.346 -3.348 -12.881 1.00 0.64 C ATOM 436 O TRP A 30 -2.184 -2.626 -13.863 1.00 1.22 O ATOM 437 CB TRP A 30 -2.153 -2.786 -10.400 1.00 0.46 C ATOM 438 CG TRP A 30 -3.309 -3.704 -9.996 1.00 0.49 C ATOM 439 CD1 TRP A 30 -4.605 -3.390 -9.865 1.00 0.53 C ATOM 440 CD2 TRP A 30 -3.219 -5.108 -9.675 1.00 0.51 C ATOM 441 NE1 TRP A 30 -5.354 -4.484 -9.485 1.00 0.56 N ATOM 442 CE2 TRP A 30 -4.485 -5.562 -9.366 1.00 0.55 C ATOM 443 CE3 TRP A 30 -2.106 -5.966 -9.648 1.00 0.51 C ATOM 444 CZ2 TRP A 30 -4.757 -6.888 -9.006 1.00 0.60 C ATOM 445 CZ3 TRP A 30 -2.394 -7.287 -9.286 1.00 0.56 C ATOM 446 CH2 TRP A 30 -3.663 -7.760 -8.972 1.00 0.60 C ATOM 0 H TRP A 30 -0.667 -1.448 -12.479 1.00 0.53 H new ATOM 0 HA TRP A 30 -1.014 -4.212 -11.441 1.00 0.53 H new ATOM 0 HB2 TRP A 30 -1.438 -2.737 -9.579 1.00 0.46 H new ATOM 0 HB3 TRP A 30 -2.539 -1.777 -10.548 1.00 0.46 H new ATOM 0 HD1 TRP A 30 -5.012 -2.404 -10.036 1.00 0.53 H new ATOM 0 HE1 TRP A 30 -6.361 -4.499 -9.321 1.00 0.56 H new ATOM 0 HE3 TRP A 30 -1.107 -5.632 -9.888 1.00 0.51 H new ATOM 0 HZ2 TRP A 30 -5.757 -7.219 -8.768 1.00 0.60 H new ATOM 0 HZ3 TRP A 30 -1.573 -7.988 -9.248 1.00 0.56 H new ATOM 0 HH2 TRP A 30 -3.804 -8.796 -8.703 1.00 0.60 H new ATOM 457 N ASP A 31 -3.294 -4.266 -12.773 1.00 0.64 N ATOM 458 CA ASP A 31 -4.245 -4.491 -13.849 1.00 0.67 C ATOM 459 C ASP A 31 -5.640 -4.699 -13.255 1.00 0.80 C ATOM 460 O ASP A 31 -6.244 -5.755 -13.436 1.00 1.66 O ATOM 461 CB ASP A 31 -3.883 -5.742 -14.652 1.00 0.71 C ATOM 462 CG ASP A 31 -4.285 -5.702 -16.128 1.00 0.75 C ATOM 463 OD1 ASP A 31 -4.163 -4.608 -16.720 1.00 1.70 O ATOM 464 OD2 ASP A 31 -4.706 -6.766 -16.629 1.00 1.70 O ATOM 0 H ASP A 31 -3.425 -4.863 -11.957 1.00 0.64 H new ATOM 0 HA ASP A 31 -4.223 -3.622 -14.506 1.00 0.67 H new ATOM 0 HB2 ASP A 31 -2.806 -5.897 -14.588 1.00 0.71 H new ATOM 0 HB3 ASP A 31 -4.357 -6.605 -14.185 1.00 0.71 H new ATOM 469 N GLY A 32 -6.111 -3.674 -12.561 1.00 0.75 N ATOM 470 CA GLY A 32 -7.424 -3.730 -11.939 1.00 0.72 C ATOM 471 C GLY A 32 -8.001 -2.326 -11.748 1.00 0.76 C ATOM 472 O GLY A 32 -9.211 -2.129 -11.849 1.00 0.86 O ATOM 0 H GLY A 32 -5.607 -2.799 -12.415 1.00 0.75 H new ATOM 0 HA2 GLY A 32 -8.098 -4.323 -12.557 1.00 0.72 H new ATOM 0 HA3 GLY A 32 -7.352 -4.232 -10.974 1.00 0.72 H new ATOM 476 N CYS A 33 -7.107 -1.386 -11.477 1.00 0.72 N ATOM 477 CA CYS A 33 -7.512 -0.007 -11.270 1.00 0.76 C ATOM 478 C CYS A 33 -7.831 0.610 -12.633 1.00 0.79 C ATOM 479 O CYS A 33 -7.549 0.012 -13.670 1.00 0.76 O ATOM 480 CB CYS A 33 -6.444 0.790 -10.519 1.00 0.78 C ATOM 481 SG CYS A 33 -7.158 1.522 -9.001 1.00 1.10 S ATOM 0 H CYS A 33 -6.104 -1.553 -11.396 1.00 0.72 H new ATOM 0 HA CYS A 33 -8.402 0.022 -10.642 1.00 0.76 H new ATOM 0 HB2 CYS A 33 -5.608 0.140 -10.260 1.00 0.78 H new ATOM 0 HB3 CYS A 33 -6.048 1.577 -11.161 1.00 0.78 H new ATOM 0 HG CYS A 33 -6.241 2.194 -8.371 1.00 1.10 H new ATOM 487 N LYS A 34 -8.417 1.798 -12.588 1.00 0.86 N ATOM 488 CA LYS A 34 -8.777 2.502 -13.806 1.00 0.93 C ATOM 489 C LYS A 34 -7.506 2.862 -14.577 1.00 0.87 C ATOM 490 O LYS A 34 -7.531 2.984 -15.801 1.00 0.93 O ATOM 491 CB LYS A 34 -9.664 3.707 -13.487 1.00 1.02 C ATOM 492 CG LYS A 34 -10.840 3.795 -14.462 1.00 1.46 C ATOM 493 CD LYS A 34 -10.381 4.299 -15.831 1.00 2.71 C ATOM 494 CE LYS A 34 -11.106 5.592 -16.212 1.00 3.27 C ATOM 495 NZ LYS A 34 -12.418 5.288 -16.823 1.00 3.55 N ATOM 0 H LYS A 34 -8.651 2.290 -11.726 1.00 0.86 H new ATOM 0 HA LYS A 34 -9.373 1.860 -14.454 1.00 0.93 H new ATOM 0 HB2 LYS A 34 -10.038 3.628 -12.466 1.00 1.02 H new ATOM 0 HB3 LYS A 34 -9.074 4.622 -13.540 1.00 1.02 H new ATOM 0 HG2 LYS A 34 -11.303 2.814 -14.568 1.00 1.46 H new ATOM 0 HG3 LYS A 34 -11.601 4.465 -14.060 1.00 1.46 H new ATOM 0 HD2 LYS A 34 -9.305 4.472 -15.816 1.00 2.71 H new ATOM 0 HD3 LYS A 34 -10.571 3.536 -16.586 1.00 2.71 H new ATOM 0 HE2 LYS A 34 -11.245 6.212 -15.327 1.00 3.27 H new ATOM 0 HE3 LYS A 34 -10.497 6.165 -16.911 1.00 3.27 H new ATOM 0 HZ1 LYS A 34 -12.897 6.176 -17.076 1.00 3.55 H new ATOM 0 HZ2 LYS A 34 -12.278 4.714 -17.679 1.00 3.55 H new ATOM 0 HZ3 LYS A 34 -13.003 4.760 -16.144 1.00 3.55 H new ATOM 509 N ALA A 35 -6.423 3.023 -13.830 1.00 0.78 N ATOM 510 CA ALA A 35 -5.145 3.366 -14.428 1.00 0.75 C ATOM 511 C ALA A 35 -4.200 2.167 -14.325 1.00 0.69 C ATOM 512 O ALA A 35 -2.984 2.321 -14.420 1.00 0.69 O ATOM 513 CB ALA A 35 -4.581 4.613 -13.746 1.00 0.70 C ATOM 0 H ALA A 35 -6.405 2.922 -12.815 1.00 0.78 H new ATOM 0 HA ALA A 35 -5.267 3.600 -15.486 1.00 0.75 H new ATOM 0 HB1 ALA A 35 -3.622 4.871 -14.195 1.00 0.70 H new ATOM 0 HB2 ALA A 35 -5.276 5.443 -13.873 1.00 0.70 H new ATOM 0 HB3 ALA A 35 -4.443 4.415 -12.683 1.00 0.70 H new ATOM 519 N GLY A 36 -4.795 0.999 -14.132 1.00 0.67 N ATOM 520 CA GLY A 36 -4.022 -0.225 -14.015 1.00 0.62 C ATOM 521 C GLY A 36 -2.788 -0.012 -13.136 1.00 0.56 C ATOM 522 O GLY A 36 -1.672 -0.335 -13.538 1.00 0.60 O ATOM 0 H GLY A 36 -5.804 0.875 -14.054 1.00 0.67 H new ATOM 0 HA2 GLY A 36 -4.644 -1.013 -13.590 1.00 0.62 H new ATOM 0 HA3 GLY A 36 -3.714 -0.561 -15.005 1.00 0.62 H new ATOM 526 N GLN A 37 -3.031 0.530 -11.952 1.00 0.49 N ATOM 527 CA GLN A 37 -1.953 0.790 -11.013 1.00 0.44 C ATOM 528 C GLN A 37 -2.466 0.683 -9.575 1.00 0.39 C ATOM 529 O GLN A 37 -3.371 1.416 -9.178 1.00 0.41 O ATOM 530 CB GLN A 37 -1.321 2.159 -11.269 1.00 0.47 C ATOM 531 CG GLN A 37 -2.383 3.261 -11.278 1.00 0.50 C ATOM 532 CD GLN A 37 -2.213 4.196 -10.079 1.00 0.50 C ATOM 533 OE1 GLN A 37 -1.310 5.014 -10.020 1.00 0.54 O ATOM 534 NE2 GLN A 37 -3.129 4.030 -9.129 1.00 0.49 N ATOM 0 H GLN A 37 -3.958 0.796 -11.621 1.00 0.49 H new ATOM 0 HA GLN A 37 -1.179 0.037 -11.160 1.00 0.44 H new ATOM 0 HB2 GLN A 37 -0.579 2.371 -10.499 1.00 0.47 H new ATOM 0 HB3 GLN A 37 -0.795 2.148 -12.224 1.00 0.47 H new ATOM 0 HG2 GLN A 37 -2.311 3.833 -12.203 1.00 0.50 H new ATOM 0 HG3 GLN A 37 -3.377 2.814 -11.257 1.00 0.50 H new ATOM 0 HE21 GLN A 37 -3.859 3.326 -9.242 1.00 0.49 H new ATOM 0 HE22 GLN A 37 -3.102 4.606 -8.288 1.00 0.49 H new ATOM 543 N ILE A 38 -1.865 -0.236 -8.832 1.00 0.35 N ATOM 544 CA ILE A 38 -2.249 -0.448 -7.448 1.00 0.35 C ATOM 545 C ILE A 38 -1.337 0.377 -6.537 1.00 0.34 C ATOM 546 O ILE A 38 -0.147 0.524 -6.814 1.00 0.43 O ATOM 547 CB ILE A 38 -2.259 -1.942 -7.118 1.00 0.39 C ATOM 548 CG1 ILE A 38 -3.236 -2.246 -5.980 1.00 0.49 C ATOM 549 CG2 ILE A 38 -0.847 -2.445 -6.810 1.00 0.49 C ATOM 550 CD1 ILE A 38 -4.476 -2.975 -6.502 1.00 0.49 C ATOM 0 H ILE A 38 -1.115 -0.842 -9.164 1.00 0.35 H new ATOM 0 HA ILE A 38 -3.268 -0.100 -7.278 1.00 0.35 H new ATOM 0 HB ILE A 38 -2.610 -2.483 -7.997 1.00 0.39 H new ATOM 0 HG12 ILE A 38 -2.742 -2.857 -5.225 1.00 0.49 H new ATOM 0 HG13 ILE A 38 -3.534 -1.317 -5.494 1.00 0.49 H new ATOM 0 HG21 ILE A 38 -0.882 -3.510 -6.579 1.00 0.49 H new ATOM 0 HG22 ILE A 38 -0.206 -2.283 -7.677 1.00 0.49 H new ATOM 0 HG23 ILE A 38 -0.445 -1.901 -5.955 1.00 0.49 H new ATOM 0 HD11 ILE A 38 -5.154 -3.179 -5.673 1.00 0.49 H new ATOM 0 HD12 ILE A 38 -4.982 -2.351 -7.239 1.00 0.49 H new ATOM 0 HD13 ILE A 38 -4.177 -3.915 -6.966 1.00 0.49 H new ATOM 562 N ALA A 39 -1.928 0.894 -5.472 1.00 0.36 N ATOM 563 CA ALA A 39 -1.184 1.700 -4.520 1.00 0.40 C ATOM 564 C ALA A 39 -0.413 0.780 -3.571 1.00 0.39 C ATOM 565 O ALA A 39 -0.994 0.203 -2.652 1.00 0.42 O ATOM 566 CB ALA A 39 -2.145 2.631 -3.776 1.00 0.50 C ATOM 0 H ALA A 39 -2.915 0.771 -5.246 1.00 0.36 H new ATOM 0 HA ALA A 39 -0.456 2.327 -5.036 1.00 0.40 H new ATOM 0 HB1 ALA A 39 -1.586 3.236 -3.062 1.00 0.50 H new ATOM 0 HB2 ALA A 39 -2.645 3.284 -4.491 1.00 0.50 H new ATOM 0 HB3 ALA A 39 -2.889 2.037 -3.245 1.00 0.50 H new ATOM 572 N SER A 40 0.882 0.670 -3.826 1.00 0.40 N ATOM 573 CA SER A 40 1.738 -0.170 -3.006 1.00 0.43 C ATOM 574 C SER A 40 3.182 0.330 -3.072 1.00 0.48 C ATOM 575 O SER A 40 3.470 1.317 -3.749 1.00 0.65 O ATOM 576 CB SER A 40 1.662 -1.633 -3.451 1.00 0.53 C ATOM 577 OG SER A 40 0.606 -2.334 -2.800 1.00 1.01 O ATOM 0 H SER A 40 1.360 1.149 -4.589 1.00 0.40 H new ATOM 0 HA SER A 40 1.388 -0.112 -1.975 1.00 0.43 H new ATOM 0 HB2 SER A 40 1.515 -1.677 -4.530 1.00 0.53 H new ATOM 0 HB3 SER A 40 2.610 -2.127 -3.238 1.00 0.53 H new ATOM 0 HG SER A 40 0.378 -3.135 -3.316 1.00 1.01 H new ATOM 583 N SER A 41 4.052 -0.373 -2.362 1.00 0.51 N ATOM 584 CA SER A 41 5.459 -0.012 -2.332 1.00 0.67 C ATOM 585 C SER A 41 6.123 -0.384 -3.660 1.00 1.19 C ATOM 586 O SER A 41 5.967 -1.504 -4.143 1.00 2.06 O ATOM 587 CB SER A 41 6.178 -0.696 -1.169 1.00 1.18 C ATOM 588 OG SER A 41 6.837 -1.893 -1.576 1.00 3.32 O ATOM 0 H SER A 41 3.810 -1.191 -1.803 1.00 0.51 H new ATOM 0 HA SER A 41 5.533 1.066 -2.186 1.00 0.67 H new ATOM 0 HB2 SER A 41 6.907 -0.009 -0.740 1.00 1.18 H new ATOM 0 HB3 SER A 41 5.458 -0.928 -0.384 1.00 1.18 H new ATOM 0 HG SER A 41 7.762 -1.884 -1.252 1.00 3.32 H new ATOM 594 N PRO A 42 6.870 0.602 -4.225 1.00 1.11 N ATOM 595 CA PRO A 42 7.559 0.389 -5.487 1.00 1.66 C ATOM 596 C PRO A 42 8.798 -0.487 -5.294 1.00 1.37 C ATOM 597 O PRO A 42 8.946 -1.515 -5.954 1.00 2.23 O ATOM 598 CB PRO A 42 7.889 1.783 -5.994 1.00 2.17 C ATOM 599 CG PRO A 42 7.791 2.700 -4.787 1.00 2.16 C ATOM 600 CD PRO A 42 7.078 1.940 -3.681 1.00 1.43 C ATOM 0 HA PRO A 42 6.951 -0.151 -6.213 1.00 1.66 H new ATOM 0 HB2 PRO A 42 8.888 1.814 -6.428 1.00 2.17 H new ATOM 0 HB3 PRO A 42 7.193 2.089 -6.775 1.00 2.17 H new ATOM 0 HG2 PRO A 42 8.784 3.008 -4.460 1.00 2.16 H new ATOM 0 HG3 PRO A 42 7.243 3.608 -5.041 1.00 2.16 H new ATOM 0 HD2 PRO A 42 7.678 1.909 -2.772 1.00 1.43 H new ATOM 0 HD3 PRO A 42 6.131 2.414 -3.422 1.00 1.43 H new ATOM 608 N ARG A 43 9.657 -0.049 -4.386 1.00 0.77 N ATOM 609 CA ARG A 43 10.879 -0.780 -4.097 1.00 1.43 C ATOM 610 C ARG A 43 11.123 -0.834 -2.588 1.00 1.73 C ATOM 611 O ARG A 43 12.186 -1.261 -2.141 1.00 3.12 O ATOM 612 CB ARG A 43 12.085 -0.129 -4.778 1.00 1.84 C ATOM 613 CG ARG A 43 11.815 0.103 -6.267 1.00 1.56 C ATOM 614 CD ARG A 43 12.922 -0.512 -7.127 1.00 1.80 C ATOM 615 NE ARG A 43 12.536 -1.877 -7.549 1.00 2.22 N ATOM 616 CZ ARG A 43 13.407 -2.820 -7.931 1.00 3.03 C ATOM 617 NH1 ARG A 43 14.720 -2.552 -7.945 1.00 3.76 N ATOM 618 NH2 ARG A 43 12.967 -4.030 -8.298 1.00 3.59 N ATOM 0 H ARG A 43 9.531 0.804 -3.840 1.00 0.77 H new ATOM 0 HA ARG A 43 10.758 -1.791 -4.485 1.00 1.43 H new ATOM 0 HB2 ARG A 43 12.312 0.821 -4.294 1.00 1.84 H new ATOM 0 HB3 ARG A 43 12.962 -0.765 -4.659 1.00 1.84 H new ATOM 0 HG2 ARG A 43 10.854 -0.333 -6.538 1.00 1.56 H new ATOM 0 HG3 ARG A 43 11.747 1.173 -6.466 1.00 1.56 H new ATOM 0 HD2 ARG A 43 13.102 0.111 -8.003 1.00 1.80 H new ATOM 0 HD3 ARG A 43 13.855 -0.547 -6.564 1.00 1.80 H new ATOM 0 HE ARG A 43 11.544 -2.115 -7.549 1.00 2.22 H new ATOM 0 HH11 ARG A 43 15.055 -1.630 -7.665 1.00 3.76 H new ATOM 0 HH12 ARG A 43 15.384 -3.270 -8.236 1.00 3.76 H new ATOM 0 HH21 ARG A 43 11.968 -4.234 -8.287 1.00 3.59 H new ATOM 0 HH22 ARG A 43 13.631 -4.748 -8.589 1.00 3.59 H new ATOM 632 N THR A 44 10.119 -0.393 -1.843 1.00 1.08 N ATOM 633 CA THR A 44 10.211 -0.385 -0.393 1.00 1.16 C ATOM 634 C THR A 44 11.478 0.344 0.058 1.00 1.10 C ATOM 635 O THR A 44 11.893 0.223 1.209 1.00 1.11 O ATOM 636 CB THR A 44 10.138 -1.834 0.094 1.00 1.39 C ATOM 637 OG1 THR A 44 8.890 -2.306 -0.409 1.00 1.68 O ATOM 638 CG2 THR A 44 9.989 -1.934 1.613 1.00 1.66 C ATOM 0 H THR A 44 9.238 -0.039 -2.217 1.00 1.08 H new ATOM 0 HA THR A 44 9.382 0.165 0.052 1.00 1.16 H new ATOM 0 HB THR A 44 11.035 -2.368 -0.219 1.00 1.39 H new ATOM 0 HG1 THR A 44 8.456 -2.867 0.267 1.00 1.68 H new ATOM 0 HG21 THR A 44 9.942 -2.983 1.906 1.00 1.66 H new ATOM 0 HG22 THR A 44 10.845 -1.461 2.094 1.00 1.66 H new ATOM 0 HG23 THR A 44 9.074 -1.429 1.923 1.00 1.66 H new ATOM 646 N GLU A 45 12.060 1.084 -0.875 1.00 1.22 N ATOM 647 CA GLU A 45 13.272 1.833 -0.588 1.00 1.45 C ATOM 648 C GLU A 45 13.098 2.656 0.689 1.00 1.54 C ATOM 649 O GLU A 45 14.057 2.871 1.429 1.00 1.65 O ATOM 650 CB GLU A 45 13.657 2.726 -1.769 1.00 1.81 C ATOM 651 CG GLU A 45 12.596 3.800 -2.012 1.00 2.15 C ATOM 652 CD GLU A 45 13.142 4.918 -2.904 1.00 2.61 C ATOM 653 OE1 GLU A 45 14.286 5.347 -2.641 1.00 2.65 O ATOM 654 OE2 GLU A 45 12.402 5.317 -3.829 1.00 3.69 O ATOM 0 H GLU A 45 11.715 1.181 -1.830 1.00 1.22 H new ATOM 0 HA GLU A 45 14.085 1.124 -0.431 1.00 1.45 H new ATOM 0 HB2 GLU A 45 14.620 3.198 -1.574 1.00 1.81 H new ATOM 0 HB3 GLU A 45 13.776 2.118 -2.666 1.00 1.81 H new ATOM 0 HG2 GLU A 45 11.720 3.351 -2.480 1.00 2.15 H new ATOM 0 HG3 GLU A 45 12.270 4.217 -1.059 1.00 2.15 H new ATOM 661 N ASP A 46 11.868 3.096 0.908 1.00 1.59 N ATOM 662 CA ASP A 46 11.555 3.892 2.083 1.00 1.81 C ATOM 663 C ASP A 46 10.930 2.992 3.151 1.00 1.58 C ATOM 664 O ASP A 46 10.973 1.768 3.040 1.00 2.29 O ATOM 665 CB ASP A 46 10.551 4.997 1.749 1.00 2.50 C ATOM 666 CG ASP A 46 11.126 6.415 1.752 1.00 3.10 C ATOM 667 OD1 ASP A 46 11.489 6.878 2.854 1.00 3.58 O ATOM 668 OD2 ASP A 46 11.189 7.004 0.650 1.00 3.79 O ATOM 0 H ASP A 46 11.076 2.916 0.291 1.00 1.59 H new ATOM 0 HA ASP A 46 12.481 4.343 2.441 1.00 1.81 H new ATOM 0 HB2 ASP A 46 10.125 4.796 0.766 1.00 2.50 H new ATOM 0 HB3 ASP A 46 9.732 4.952 2.466 1.00 2.50 H new ATOM 673 N CYS A 47 10.365 3.635 4.163 1.00 1.77 N ATOM 674 CA CYS A 47 9.731 2.908 5.250 1.00 1.52 C ATOM 675 C CYS A 47 10.818 2.480 6.238 1.00 1.30 C ATOM 676 O CYS A 47 11.475 1.459 6.040 1.00 1.51 O ATOM 677 CB CYS A 47 8.922 1.715 4.738 1.00 1.49 C ATOM 678 SG CYS A 47 7.910 0.873 6.008 1.00 1.57 S ATOM 0 H CYS A 47 10.333 4.651 4.253 1.00 1.77 H new ATOM 0 HA CYS A 47 9.015 3.556 5.756 1.00 1.52 H new ATOM 0 HB2 CYS A 47 8.265 2.056 3.938 1.00 1.49 H new ATOM 0 HB3 CYS A 47 9.608 0.990 4.300 1.00 1.49 H new ATOM 0 HG CYS A 47 7.268 -0.118 5.464 1.00 1.57 H new ATOM 683 N VAL A 48 10.974 3.282 7.282 1.00 1.31 N ATOM 684 CA VAL A 48 11.970 2.998 8.301 1.00 1.67 C ATOM 685 C VAL A 48 11.266 2.551 9.585 1.00 1.40 C ATOM 686 O VAL A 48 11.739 2.830 10.686 1.00 1.79 O ATOM 687 CB VAL A 48 12.870 4.217 8.506 1.00 2.32 C ATOM 688 CG1 VAL A 48 13.682 4.519 7.245 1.00 3.00 C ATOM 689 CG2 VAL A 48 12.053 5.437 8.937 1.00 3.97 C ATOM 0 H VAL A 48 10.427 4.128 7.444 1.00 1.31 H new ATOM 0 HA VAL A 48 12.619 2.181 7.985 1.00 1.67 H new ATOM 0 HB VAL A 48 13.571 3.983 9.307 1.00 2.32 H new ATOM 0 HG11 VAL A 48 14.313 5.390 7.419 1.00 3.00 H new ATOM 0 HG12 VAL A 48 14.308 3.661 7.001 1.00 3.00 H new ATOM 0 HG13 VAL A 48 13.004 4.721 6.416 1.00 3.00 H new ATOM 0 HG21 VAL A 48 12.718 6.290 9.076 1.00 3.97 H new ATOM 0 HG22 VAL A 48 11.317 5.672 8.168 1.00 3.97 H new ATOM 0 HG23 VAL A 48 11.541 5.220 9.875 1.00 3.97 H new ATOM 699 N GLY A 49 10.148 1.866 9.401 1.00 1.17 N ATOM 700 CA GLY A 49 9.374 1.378 10.529 1.00 1.33 C ATOM 701 C GLY A 49 8.931 2.533 11.430 1.00 1.09 C ATOM 702 O GLY A 49 9.532 2.775 12.476 1.00 1.21 O ATOM 0 H GLY A 49 9.759 1.637 8.486 1.00 1.17 H new ATOM 0 HA2 GLY A 49 8.499 0.837 10.168 1.00 1.33 H new ATOM 0 HA3 GLY A 49 9.970 0.671 11.105 1.00 1.33 H new ATOM 706 N CYS A 50 7.883 3.215 10.992 1.00 1.07 N ATOM 707 CA CYS A 50 7.353 4.337 11.746 1.00 1.09 C ATOM 708 C CYS A 50 6.044 3.898 12.406 1.00 1.53 C ATOM 709 O CYS A 50 5.702 4.370 13.489 1.00 2.89 O ATOM 710 CB CYS A 50 7.159 5.571 10.861 1.00 1.14 C ATOM 711 SG CYS A 50 5.569 5.627 9.959 1.00 1.43 S ATOM 0 H CYS A 50 7.387 3.012 10.124 1.00 1.07 H new ATOM 0 HA CYS A 50 8.066 4.630 12.516 1.00 1.09 H new ATOM 0 HB2 CYS A 50 7.239 6.463 11.483 1.00 1.14 H new ATOM 0 HB3 CYS A 50 7.973 5.613 10.137 1.00 1.14 H new ATOM 0 HG CYS A 50 5.784 5.451 8.689 1.00 1.43 H new ATOM 716 N LYS A 51 5.348 3.000 11.725 1.00 2.06 N ATOM 717 CA LYS A 51 4.085 2.492 12.232 1.00 2.43 C ATOM 718 C LYS A 51 3.035 3.603 12.180 1.00 1.77 C ATOM 719 O LYS A 51 2.533 4.036 13.217 1.00 2.42 O ATOM 720 CB LYS A 51 4.270 1.886 13.624 1.00 3.36 C ATOM 721 CG LYS A 51 5.237 0.700 13.582 1.00 4.70 C ATOM 722 CD LYS A 51 6.475 0.971 14.439 1.00 5.72 C ATOM 723 CE LYS A 51 7.070 -0.334 14.972 1.00 7.08 C ATOM 724 NZ LYS A 51 6.309 -0.806 16.151 1.00 7.77 N ATOM 0 H LYS A 51 5.635 2.611 10.827 1.00 2.06 H new ATOM 0 HA LYS A 51 3.722 1.680 11.602 1.00 2.43 H new ATOM 0 HB2 LYS A 51 4.650 2.645 14.308 1.00 3.36 H new ATOM 0 HB3 LYS A 51 3.306 1.560 14.014 1.00 3.36 H new ATOM 0 HG2 LYS A 51 4.733 -0.198 13.939 1.00 4.70 H new ATOM 0 HG3 LYS A 51 5.538 0.508 12.552 1.00 4.70 H new ATOM 0 HD2 LYS A 51 7.222 1.501 13.848 1.00 5.72 H new ATOM 0 HD3 LYS A 51 6.209 1.621 15.273 1.00 5.72 H new ATOM 0 HE2 LYS A 51 7.052 -1.095 14.191 1.00 7.08 H new ATOM 0 HE3 LYS A 51 8.114 -0.181 15.243 1.00 7.08 H new ATOM 0 HZ1 LYS A 51 6.725 -1.693 16.501 1.00 7.77 H new ATOM 0 HZ2 LYS A 51 6.348 -0.086 16.900 1.00 7.77 H new ATOM 0 HZ3 LYS A 51 5.318 -0.972 15.881 1.00 7.77 H new ATOM 738 N ARG A 52 2.734 4.033 10.963 1.00 1.13 N ATOM 739 CA ARG A 52 1.753 5.087 10.763 1.00 1.16 C ATOM 740 C ARG A 52 0.606 4.584 9.885 1.00 1.27 C ATOM 741 O ARG A 52 -0.562 4.818 10.189 1.00 2.37 O ATOM 742 CB ARG A 52 2.389 6.314 10.107 1.00 1.81 C ATOM 743 CG ARG A 52 3.048 7.215 11.153 1.00 2.56 C ATOM 744 CD ARG A 52 2.206 8.466 11.408 1.00 2.88 C ATOM 745 NE ARG A 52 1.538 8.367 12.725 1.00 3.32 N ATOM 746 CZ ARG A 52 0.423 9.033 13.055 1.00 3.97 C ATOM 747 NH1 ARG A 52 -0.154 9.853 12.166 1.00 4.63 N ATOM 748 NH2 ARG A 52 -0.114 8.881 14.273 1.00 4.60 N ATOM 0 H ARG A 52 3.152 3.671 10.106 1.00 1.13 H new ATOM 0 HA ARG A 52 1.368 5.372 11.742 1.00 1.16 H new ATOM 0 HB2 ARG A 52 3.132 5.996 9.376 1.00 1.81 H new ATOM 0 HB3 ARG A 52 1.629 6.876 9.565 1.00 1.81 H new ATOM 0 HG2 ARG A 52 3.177 6.663 12.084 1.00 2.56 H new ATOM 0 HG3 ARG A 52 4.043 7.505 10.814 1.00 2.56 H new ATOM 0 HD2 ARG A 52 2.839 9.353 11.378 1.00 2.88 H new ATOM 0 HD3 ARG A 52 1.461 8.580 10.621 1.00 2.88 H new ATOM 0 HE ARG A 52 1.953 7.753 13.426 1.00 3.32 H new ATOM 0 HH11 ARG A 52 0.256 9.970 11.239 1.00 4.63 H new ATOM 0 HH12 ARG A 52 -1.003 10.360 12.416 1.00 4.63 H new ATOM 0 HH21 ARG A 52 0.326 8.258 14.950 1.00 4.60 H new ATOM 0 HH22 ARG A 52 -0.963 9.388 14.523 1.00 4.60 H new ATOM 762 N CYS A 53 0.979 3.901 8.813 1.00 0.87 N ATOM 763 CA CYS A 53 -0.003 3.363 7.888 1.00 0.80 C ATOM 764 C CYS A 53 -1.149 2.758 8.702 1.00 1.28 C ATOM 765 O CYS A 53 -2.245 3.314 8.746 1.00 2.81 O ATOM 766 CB CYS A 53 0.618 2.342 6.932 1.00 0.97 C ATOM 767 SG CYS A 53 1.975 1.346 7.649 1.00 1.16 S ATOM 0 H CYS A 53 1.949 3.708 8.564 1.00 0.87 H new ATOM 0 HA CYS A 53 -0.389 4.164 7.258 1.00 0.80 H new ATOM 0 HB2 CYS A 53 -0.165 1.667 6.585 1.00 0.97 H new ATOM 0 HB3 CYS A 53 0.996 2.869 6.056 1.00 0.97 H new ATOM 0 HG CYS A 53 2.423 0.516 6.755 1.00 1.16 H new ATOM 772 N GLU A 54 -0.855 1.627 9.327 1.00 0.97 N ATOM 773 CA GLU A 54 -1.847 0.940 10.138 1.00 1.10 C ATOM 774 C GLU A 54 -3.222 1.018 9.473 1.00 1.09 C ATOM 775 O GLU A 54 -4.246 1.021 10.155 1.00 1.55 O ATOM 776 CB GLU A 54 -1.889 1.515 11.555 1.00 1.36 C ATOM 777 CG GLU A 54 -0.905 0.786 12.472 1.00 2.07 C ATOM 778 CD GLU A 54 0.158 1.746 13.011 1.00 3.04 C ATOM 779 OE1 GLU A 54 -0.248 2.736 13.657 1.00 3.44 O ATOM 780 OE2 GLU A 54 1.350 1.469 12.763 1.00 4.39 O ATOM 0 H GLU A 54 0.056 1.169 9.288 1.00 0.97 H new ATOM 0 HA GLU A 54 -1.562 -0.109 10.215 1.00 1.10 H new ATOM 0 HB2 GLU A 54 -1.647 2.577 11.527 1.00 1.36 H new ATOM 0 HB3 GLU A 54 -2.899 1.428 11.957 1.00 1.36 H new ATOM 0 HG2 GLU A 54 -1.445 0.332 13.303 1.00 2.07 H new ATOM 0 HG3 GLU A 54 -0.424 -0.024 11.924 1.00 2.07 H new ATOM 787 N THR A 55 -3.202 1.080 8.148 1.00 0.76 N ATOM 788 CA THR A 55 -4.434 1.157 7.384 1.00 0.82 C ATOM 789 C THR A 55 -4.288 0.406 6.059 1.00 0.96 C ATOM 790 O THR A 55 -4.907 0.773 5.062 1.00 1.94 O ATOM 791 CB THR A 55 -4.789 2.635 7.208 1.00 0.94 C ATOM 792 OG1 THR A 55 -5.998 2.615 6.453 1.00 1.95 O ATOM 793 CG2 THR A 55 -3.798 3.372 6.306 1.00 1.21 C ATOM 0 H THR A 55 -2.351 1.078 7.586 1.00 0.76 H new ATOM 0 HA THR A 55 -5.256 0.670 7.909 1.00 0.82 H new ATOM 0 HB THR A 55 -4.820 3.119 8.184 1.00 0.94 H new ATOM 0 HG1 THR A 55 -6.300 3.534 6.294 1.00 1.95 H new ATOM 0 HG21 THR A 55 -4.096 4.416 6.215 1.00 1.21 H new ATOM 0 HG22 THR A 55 -2.800 3.316 6.740 1.00 1.21 H new ATOM 0 HG23 THR A 55 -3.791 2.909 5.319 1.00 1.21 H new ATOM 801 N ALA A 56 -3.467 -0.633 6.093 1.00 0.88 N ATOM 802 CA ALA A 56 -3.232 -1.440 4.907 1.00 0.93 C ATOM 803 C ALA A 56 -4.525 -2.162 4.523 1.00 1.21 C ATOM 804 O ALA A 56 -4.683 -3.350 4.802 1.00 2.95 O ATOM 805 CB ALA A 56 -2.078 -2.409 5.170 1.00 1.07 C ATOM 0 H ALA A 56 -2.956 -0.935 6.923 1.00 0.88 H new ATOM 0 HA ALA A 56 -2.944 -0.811 4.065 1.00 0.93 H new ATOM 0 HB1 ALA A 56 -1.901 -3.014 4.281 1.00 1.07 H new ATOM 0 HB2 ALA A 56 -1.177 -1.845 5.410 1.00 1.07 H new ATOM 0 HB3 ALA A 56 -2.332 -3.059 6.007 1.00 1.07 H new ATOM 811 N CYS A 57 -5.416 -1.415 3.888 1.00 0.90 N ATOM 812 CA CYS A 57 -6.691 -1.969 3.462 1.00 0.76 C ATOM 813 C CYS A 57 -7.405 -2.531 4.693 1.00 1.07 C ATOM 814 O CYS A 57 -6.849 -2.536 5.790 1.00 1.70 O ATOM 815 CB CYS A 57 -6.511 -3.029 2.374 1.00 0.48 C ATOM 816 SG CYS A 57 -7.320 -2.636 0.780 1.00 0.73 S ATOM 0 H CYS A 57 -5.281 -0.431 3.658 1.00 0.90 H new ATOM 0 HA CYS A 57 -7.301 -1.184 3.016 1.00 0.76 H new ATOM 0 HB2 CYS A 57 -5.445 -3.173 2.199 1.00 0.48 H new ATOM 0 HB3 CYS A 57 -6.904 -3.977 2.741 1.00 0.48 H new ATOM 0 HG CYS A 57 -6.465 -2.783 -0.188 1.00 0.73 H new ATOM 821 N PRO A 58 -8.659 -3.004 4.464 1.00 1.12 N ATOM 822 CA PRO A 58 -9.456 -3.567 5.541 1.00 1.42 C ATOM 823 C PRO A 58 -8.960 -4.965 5.916 1.00 1.40 C ATOM 824 O PRO A 58 -9.511 -5.603 6.812 1.00 2.44 O ATOM 825 CB PRO A 58 -10.883 -3.563 5.018 1.00 1.94 C ATOM 826 CG PRO A 58 -10.774 -3.433 3.507 1.00 2.18 C ATOM 827 CD PRO A 58 -9.351 -3.014 3.178 1.00 1.59 C ATOM 0 HA PRO A 58 -9.383 -2.992 6.464 1.00 1.42 H new ATOM 0 HB2 PRO A 58 -11.403 -4.480 5.294 1.00 1.94 H new ATOM 0 HB3 PRO A 58 -11.452 -2.735 5.441 1.00 1.94 H new ATOM 0 HG2 PRO A 58 -11.015 -4.380 3.024 1.00 2.18 H new ATOM 0 HG3 PRO A 58 -11.485 -2.695 3.135 1.00 2.18 H new ATOM 0 HD2 PRO A 58 -8.884 -3.711 2.483 1.00 1.59 H new ATOM 0 HD3 PRO A 58 -9.327 -2.031 2.708 1.00 1.59 H new ATOM 835 N THR A 59 -7.926 -5.400 5.211 1.00 1.81 N ATOM 836 CA THR A 59 -7.350 -6.711 5.459 1.00 2.21 C ATOM 837 C THR A 59 -8.203 -7.800 4.805 1.00 1.94 C ATOM 838 O THR A 59 -7.836 -8.974 4.822 1.00 2.93 O ATOM 839 CB THR A 59 -7.200 -6.883 6.972 1.00 3.24 C ATOM 840 OG1 THR A 59 -6.719 -5.619 7.419 1.00 3.96 O ATOM 841 CG2 THR A 59 -6.083 -7.860 7.342 1.00 4.27 C ATOM 0 H THR A 59 -7.472 -4.868 4.468 1.00 1.81 H new ATOM 0 HA THR A 59 -6.362 -6.801 5.008 1.00 2.21 H new ATOM 0 HB THR A 59 -8.142 -7.234 7.393 1.00 3.24 H new ATOM 0 HG1 THR A 59 -6.595 -5.641 8.391 1.00 3.96 H new ATOM 0 HG21 THR A 59 -6.019 -7.946 8.427 1.00 4.27 H new ATOM 0 HG22 THR A 59 -6.299 -8.839 6.913 1.00 4.27 H new ATOM 0 HG23 THR A 59 -5.134 -7.493 6.950 1.00 4.27 H new ATOM 849 N ASP A 60 -9.324 -7.372 4.245 1.00 1.58 N ATOM 850 CA ASP A 60 -10.232 -8.296 3.587 1.00 1.94 C ATOM 851 C ASP A 60 -9.443 -9.173 2.612 1.00 1.72 C ATOM 852 O ASP A 60 -9.881 -10.267 2.263 1.00 2.25 O ATOM 853 CB ASP A 60 -11.300 -7.545 2.789 1.00 2.12 C ATOM 854 CG ASP A 60 -12.744 -7.894 3.153 1.00 3.19 C ATOM 855 OD1 ASP A 60 -13.030 -9.107 3.247 1.00 4.23 O ATOM 856 OD2 ASP A 60 -13.530 -6.938 3.331 1.00 3.60 O ATOM 0 H ASP A 60 -9.625 -6.397 4.233 1.00 1.58 H new ATOM 0 HA ASP A 60 -10.714 -8.899 4.356 1.00 1.94 H new ATOM 0 HB2 ASP A 60 -11.154 -6.474 2.933 1.00 2.12 H new ATOM 0 HB3 ASP A 60 -11.149 -7.748 1.729 1.00 2.12 H new ATOM 861 N PHE A 61 -8.293 -8.659 2.202 1.00 1.12 N ATOM 862 CA PHE A 61 -7.438 -9.381 1.275 1.00 1.18 C ATOM 863 C PHE A 61 -6.114 -9.765 1.937 1.00 1.14 C ATOM 864 O PHE A 61 -5.872 -10.939 2.215 1.00 1.53 O ATOM 865 CB PHE A 61 -7.155 -8.440 0.103 1.00 1.25 C ATOM 866 CG PHE A 61 -8.382 -8.125 -0.754 1.00 1.85 C ATOM 867 CD1 PHE A 61 -8.852 -9.049 -1.635 1.00 2.66 C ATOM 868 CD2 PHE A 61 -9.004 -6.921 -0.635 1.00 2.79 C ATOM 869 CE1 PHE A 61 -9.991 -8.757 -2.430 1.00 3.32 C ATOM 870 CE2 PHE A 61 -10.144 -6.629 -1.430 1.00 3.70 C ATOM 871 CZ PHE A 61 -10.613 -7.553 -2.311 1.00 3.61 C ATOM 0 H PHE A 61 -7.933 -7.751 2.495 1.00 1.12 H new ATOM 0 HA PHE A 61 -7.930 -10.298 0.951 1.00 1.18 H new ATOM 0 HB2 PHE A 61 -6.746 -7.507 0.491 1.00 1.25 H new ATOM 0 HB3 PHE A 61 -6.388 -8.886 -0.530 1.00 1.25 H new ATOM 0 HD1 PHE A 61 -8.358 -10.005 -1.729 1.00 2.66 H new ATOM 0 HD2 PHE A 61 -8.631 -6.187 0.064 1.00 2.79 H new ATOM 0 HE1 PHE A 61 -10.364 -9.491 -3.129 1.00 3.32 H new ATOM 0 HE2 PHE A 61 -10.638 -5.674 -1.335 1.00 3.70 H new ATOM 0 HZ PHE A 61 -11.479 -7.331 -2.916 1.00 3.61 H new ATOM 881 N LEU A 62 -5.289 -8.755 2.170 1.00 0.97 N ATOM 882 CA LEU A 62 -3.996 -8.972 2.793 1.00 1.24 C ATOM 883 C LEU A 62 -4.194 -9.245 4.286 1.00 1.37 C ATOM 884 O LEU A 62 -4.527 -8.338 5.048 1.00 2.45 O ATOM 885 CB LEU A 62 -3.056 -7.801 2.501 1.00 2.26 C ATOM 886 CG LEU A 62 -3.161 -6.604 3.448 1.00 1.69 C ATOM 887 CD1 LEU A 62 -2.247 -6.781 4.661 1.00 2.66 C ATOM 888 CD2 LEU A 62 -2.885 -5.294 2.708 1.00 2.58 C ATOM 0 H LEU A 62 -5.492 -7.783 1.938 1.00 0.97 H new ATOM 0 HA LEU A 62 -3.512 -9.852 2.369 1.00 1.24 H new ATOM 0 HB2 LEU A 62 -2.030 -8.169 2.525 1.00 2.26 H new ATOM 0 HB3 LEU A 62 -3.246 -7.453 1.486 1.00 2.26 H new ATOM 0 HG LEU A 62 -4.184 -6.554 3.822 1.00 1.69 H new ATOM 0 HD11 LEU A 62 -2.342 -5.916 5.317 1.00 2.66 H new ATOM 0 HD12 LEU A 62 -2.534 -7.682 5.204 1.00 2.66 H new ATOM 0 HD13 LEU A 62 -1.213 -6.872 4.327 1.00 2.66 H new ATOM 0 HD21 LEU A 62 -2.966 -4.459 3.404 1.00 2.58 H new ATOM 0 HD22 LEU A 62 -1.880 -5.319 2.287 1.00 2.58 H new ATOM 0 HD23 LEU A 62 -3.612 -5.169 1.905 1.00 2.58 H new ATOM 900 N SER A 63 -3.977 -10.498 4.661 1.00 1.60 N ATOM 901 CA SER A 63 -4.128 -10.900 6.049 1.00 2.42 C ATOM 902 C SER A 63 -3.106 -10.167 6.920 1.00 3.12 C ATOM 903 O SER A 63 -3.312 -9.011 7.285 1.00 4.63 O ATOM 904 CB SER A 63 -3.969 -12.414 6.203 1.00 3.27 C ATOM 905 OG SER A 63 -2.853 -12.911 5.470 1.00 3.81 O ATOM 0 H SER A 63 -3.698 -11.247 4.028 1.00 1.60 H new ATOM 0 HA SER A 63 -5.133 -10.632 6.376 1.00 2.42 H new ATOM 0 HB2 SER A 63 -3.849 -12.660 7.258 1.00 3.27 H new ATOM 0 HB3 SER A 63 -4.877 -12.910 5.861 1.00 3.27 H new ATOM 0 HG SER A 63 -2.328 -13.511 6.040 1.00 3.81 H new ATOM 911 N ILE A 64 -2.026 -10.870 7.228 1.00 2.93 N ATOM 912 CA ILE A 64 -0.972 -10.301 8.050 1.00 4.01 C ATOM 913 C ILE A 64 0.320 -11.091 7.833 1.00 2.97 C ATOM 914 O ILE A 64 0.505 -12.157 8.420 1.00 3.14 O ATOM 915 CB ILE A 64 -1.412 -10.229 9.513 1.00 5.97 C ATOM 916 CG1 ILE A 64 -1.912 -11.591 10.002 1.00 6.60 C ATOM 917 CG2 ILE A 64 -2.454 -9.129 9.719 1.00 7.48 C ATOM 918 CD1 ILE A 64 -0.983 -12.162 11.076 1.00 8.04 C ATOM 0 H ILE A 64 -1.858 -11.829 6.923 1.00 2.93 H new ATOM 0 HA ILE A 64 -0.770 -9.272 7.753 1.00 4.01 H new ATOM 0 HB ILE A 64 -0.544 -9.967 10.118 1.00 5.97 H new ATOM 0 HG12 ILE A 64 -2.920 -11.490 10.404 1.00 6.60 H new ATOM 0 HG13 ILE A 64 -1.972 -12.283 9.162 1.00 6.60 H new ATOM 0 HG21 ILE A 64 -2.750 -9.100 10.768 1.00 7.48 H new ATOM 0 HG22 ILE A 64 -2.028 -8.167 9.435 1.00 7.48 H new ATOM 0 HG23 ILE A 64 -3.328 -9.336 9.101 1.00 7.48 H new ATOM 0 HD11 ILE A 64 -1.360 -13.130 11.407 1.00 8.04 H new ATOM 0 HD12 ILE A 64 0.018 -12.285 10.663 1.00 8.04 H new ATOM 0 HD13 ILE A 64 -0.944 -11.479 11.924 1.00 8.04 H new ATOM 930 N ARG A 65 1.180 -10.539 6.991 1.00 2.15 N ATOM 931 CA ARG A 65 2.450 -11.179 6.690 1.00 1.33 C ATOM 932 C ARG A 65 3.521 -10.728 7.686 1.00 1.86 C ATOM 933 O ARG A 65 4.715 -10.872 7.427 1.00 3.23 O ATOM 934 CB ARG A 65 2.912 -10.847 5.271 1.00 1.02 C ATOM 935 CG ARG A 65 2.925 -12.098 4.391 1.00 1.46 C ATOM 936 CD ARG A 65 1.536 -12.738 4.325 1.00 3.14 C ATOM 937 NE ARG A 65 1.547 -14.044 5.023 1.00 3.94 N ATOM 938 CZ ARG A 65 1.995 -15.182 4.477 1.00 4.32 C ATOM 939 NH1 ARG A 65 2.472 -15.183 3.225 1.00 4.41 N ATOM 940 NH2 ARG A 65 1.965 -16.320 5.184 1.00 5.25 N ATOM 0 H ARG A 65 1.023 -9.655 6.507 1.00 2.15 H new ATOM 0 HA ARG A 65 2.305 -12.256 6.770 1.00 1.33 H new ATOM 0 HB2 ARG A 65 2.250 -10.099 4.835 1.00 1.02 H new ATOM 0 HB3 ARG A 65 3.910 -10.410 5.303 1.00 1.02 H new ATOM 0 HG2 ARG A 65 3.257 -11.836 3.386 1.00 1.46 H new ATOM 0 HG3 ARG A 65 3.642 -12.817 4.786 1.00 1.46 H new ATOM 0 HD2 ARG A 65 0.800 -12.077 4.783 1.00 3.14 H new ATOM 0 HD3 ARG A 65 1.238 -12.874 3.285 1.00 3.14 H new ATOM 0 HE ARG A 65 1.192 -14.079 5.978 1.00 3.94 H new ATOM 0 HH11 ARG A 65 2.494 -14.317 2.687 1.00 4.41 H new ATOM 0 HH12 ARG A 65 2.813 -16.050 2.810 1.00 4.41 H new ATOM 0 HH21 ARG A 65 1.601 -16.319 6.137 1.00 5.25 H new ATOM 0 HH22 ARG A 65 2.306 -17.187 4.769 1.00 5.25 H new ATOM 954 N VAL A 66 3.055 -10.191 8.805 1.00 1.71 N ATOM 955 CA VAL A 66 3.958 -9.719 9.840 1.00 2.26 C ATOM 956 C VAL A 66 5.135 -8.990 9.190 1.00 2.20 C ATOM 957 O VAL A 66 6.152 -9.606 8.873 1.00 2.74 O ATOM 958 CB VAL A 66 4.393 -10.887 10.728 1.00 3.10 C ATOM 959 CG1 VAL A 66 4.794 -12.097 9.884 1.00 4.09 C ATOM 960 CG2 VAL A 66 5.530 -10.470 11.663 1.00 5.04 C ATOM 0 H VAL A 66 2.064 -10.073 9.017 1.00 1.71 H new ATOM 0 HA VAL A 66 3.453 -9.005 10.491 1.00 2.26 H new ATOM 0 HB VAL A 66 3.541 -11.176 11.344 1.00 3.10 H new ATOM 0 HG11 VAL A 66 5.099 -12.913 10.539 1.00 4.09 H new ATOM 0 HG12 VAL A 66 3.945 -12.416 9.279 1.00 4.09 H new ATOM 0 HG13 VAL A 66 5.624 -11.826 9.231 1.00 4.09 H new ATOM 0 HG21 VAL A 66 5.821 -11.318 12.283 1.00 5.04 H new ATOM 0 HG22 VAL A 66 6.385 -10.143 11.072 1.00 5.04 H new ATOM 0 HG23 VAL A 66 5.195 -9.652 12.301 1.00 5.04 H new ATOM 970 N TYR A 67 4.960 -7.689 9.012 1.00 1.92 N ATOM 971 CA TYR A 67 5.995 -6.870 8.406 1.00 2.35 C ATOM 972 C TYR A 67 6.236 -5.599 9.221 1.00 2.59 C ATOM 973 O TYR A 67 7.371 -5.301 9.594 1.00 3.33 O ATOM 974 CB TYR A 67 5.470 -6.481 7.022 1.00 2.37 C ATOM 975 CG TYR A 67 6.463 -6.733 5.886 1.00 2.75 C ATOM 976 CD1 TYR A 67 6.679 -8.018 5.430 1.00 3.22 C ATOM 977 CD2 TYR A 67 7.144 -5.675 5.317 1.00 3.72 C ATOM 978 CE1 TYR A 67 7.615 -8.254 4.361 1.00 3.62 C ATOM 979 CE2 TYR A 67 8.079 -5.913 4.248 1.00 4.28 C ATOM 980 CZ TYR A 67 8.269 -7.190 3.823 1.00 3.80 C ATOM 981 OH TYR A 67 9.152 -7.414 2.812 1.00 4.39 O ATOM 0 H TYR A 67 4.116 -7.182 9.277 1.00 1.92 H new ATOM 0 HA TYR A 67 6.937 -7.417 8.358 1.00 2.35 H new ATOM 0 HB2 TYR A 67 4.555 -7.039 6.822 1.00 2.37 H new ATOM 0 HB3 TYR A 67 5.203 -5.424 7.030 1.00 2.37 H new ATOM 0 HD1 TYR A 67 6.146 -8.846 5.875 1.00 3.22 H new ATOM 0 HD2 TYR A 67 6.975 -4.670 5.674 1.00 3.72 H new ATOM 0 HE1 TYR A 67 7.794 -9.254 3.995 1.00 3.62 H new ATOM 0 HE2 TYR A 67 8.618 -5.095 3.794 1.00 4.28 H new ATOM 0 HH TYR A 67 9.543 -6.563 2.525 1.00 4.39 H new ATOM 991 N LEU A 68 5.152 -4.881 9.476 1.00 2.17 N ATOM 992 CA LEU A 68 5.231 -3.649 10.240 1.00 2.41 C ATOM 993 C LEU A 68 6.208 -3.837 11.402 1.00 3.25 C ATOM 994 O LEU A 68 5.879 -4.480 12.398 1.00 3.37 O ATOM 995 CB LEU A 68 3.836 -3.198 10.678 1.00 2.04 C ATOM 996 CG LEU A 68 3.257 -1.993 9.935 1.00 1.94 C ATOM 997 CD1 LEU A 68 4.107 -0.743 10.173 1.00 3.40 C ATOM 998 CD2 LEU A 68 3.087 -2.295 8.445 1.00 2.13 C ATOM 0 H LEU A 68 4.213 -5.130 9.166 1.00 2.17 H new ATOM 0 HA LEU A 68 5.622 -2.842 9.620 1.00 2.41 H new ATOM 0 HB2 LEU A 68 3.150 -4.037 10.559 1.00 2.04 H new ATOM 0 HB3 LEU A 68 3.869 -2.962 11.742 1.00 2.04 H new ATOM 0 HG LEU A 68 2.264 -1.790 10.336 1.00 1.94 H new ATOM 0 HD11 LEU A 68 3.674 0.100 9.634 1.00 3.40 H new ATOM 0 HD12 LEU A 68 4.132 -0.517 11.239 1.00 3.40 H new ATOM 0 HD13 LEU A 68 5.122 -0.919 9.816 1.00 3.40 H new ATOM 0 HD21 LEU A 68 2.674 -1.421 7.941 1.00 2.13 H new ATOM 0 HD22 LEU A 68 4.056 -2.540 8.010 1.00 2.13 H new ATOM 0 HD23 LEU A 68 2.410 -3.140 8.320 1.00 2.13 H new