USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot -171:sc= -7! USER MOD Set 1.2: A 9 CYS SG : rot 150:sc= -1.66! USER MOD Set 1.3: A 39 CYS SG : rot -170:sc= -1.15 USER MOD Set 1.4: A 42 CYS SG : rot 180:sc= -1.13 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc=0.000997 USER MOD Single : A 7 THR OG1 : rot 101:sc= -0.233 USER MOD Single : A 11 TYR OH : rot -149:sc= 1.17 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.262 X(o=-0.26,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -109:sc= -0.0173 (180deg=-0.139) USER MOD Single : A 28 THR OG1 : rot 107:sc= 0.169 USER MOD Single : A 29 SER OG : rot 170:sc= 0.103 USER MOD Single : A 46 LYS NZ :NH3+ 164:sc= -0.783 (180deg=-0.876) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.271 -8.277 1.712 1.00 0.00 N ATOM 40 CA LYS A 3 -0.641 -7.026 1.327 1.00 0.00 C ATOM 41 C LYS A 3 -1.060 -6.666 -0.100 1.00 0.00 C ATOM 42 O LYS A 3 -1.397 -7.545 -0.892 1.00 0.00 O ATOM 43 CB LYS A 3 0.874 -7.107 1.521 1.00 0.00 C ATOM 44 CG LYS A 3 1.458 -8.309 0.777 1.00 0.00 C ATOM 45 CD LYS A 3 1.984 -9.359 1.758 1.00 0.00 C ATOM 46 CE LYS A 3 1.017 -10.540 1.868 1.00 0.00 C ATOM 47 NZ LYS A 3 1.733 -11.817 1.653 1.00 0.00 N ATOM 0 HA LYS A 3 -0.979 -6.215 1.973 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.340 -6.190 1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.105 -7.185 2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.694 -8.753 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.266 -7.979 0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.960 -9.713 1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.124 -8.907 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.546 -10.541 2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.220 -10.435 1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.063 -12.608 1.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.162 -11.819 0.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.478 -11.922 2.371 1.00 0.00 H new ATOM 60 N TYR A 4 -1.026 -5.373 -0.385 1.00 0.00 N ATOM 61 CA TYR A 4 -1.398 -4.886 -1.702 1.00 0.00 C ATOM 62 C TYR A 4 -0.163 -4.454 -2.496 1.00 0.00 C ATOM 63 O TYR A 4 0.967 -4.696 -2.074 1.00 0.00 O ATOM 64 CB TYR A 4 -2.289 -3.665 -1.465 1.00 0.00 C ATOM 65 CG TYR A 4 -2.969 -3.648 -0.094 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.289 -3.168 1.007 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.261 -4.113 0.041 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.929 -3.152 2.297 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.901 -4.096 1.331 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.203 -3.617 2.395 1.00 0.00 C ATOM 71 OH TYR A 4 -4.807 -3.601 3.614 1.00 0.00 O ATOM 0 H TYR A 4 -0.746 -4.647 0.274 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.902 -5.667 -2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.687 -2.763 -1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.055 -3.631 -2.240 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.277 -2.805 0.901 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.792 -4.490 -0.821 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.409 -2.779 3.167 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.912 -4.456 1.451 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.715 -3.961 3.534 1.00 0.00 H new ATOM 81 N VAL A 5 -0.420 -3.823 -3.632 1.00 0.00 N ATOM 82 CA VAL A 5 0.657 -3.355 -4.489 1.00 0.00 C ATOM 83 C VAL A 5 0.235 -2.048 -5.162 1.00 0.00 C ATOM 84 O VAL A 5 -0.944 -1.843 -5.446 1.00 0.00 O ATOM 85 CB VAL A 5 1.040 -4.447 -5.490 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.083 -3.935 -6.486 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.540 -5.701 -4.769 1.00 0.00 C ATOM 0 H VAL A 5 -1.358 -3.625 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 5 1.550 -3.144 -3.901 1.00 0.00 H new ATOM 0 HB VAL A 5 0.145 -4.717 -6.050 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.338 -4.730 -7.187 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.676 -3.085 -7.034 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.978 -3.624 -5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.805 -6.461 -5.503 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.417 -5.452 -4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.754 -6.084 -4.118 1.00 0.00 H new ATOM 97 N CYS A 6 1.223 -1.196 -5.398 1.00 0.00 N ATOM 98 CA CYS A 6 0.969 0.086 -6.033 1.00 0.00 C ATOM 99 C CYS A 6 0.054 -0.146 -7.237 1.00 0.00 C ATOM 100 O CYS A 6 -1.003 0.474 -7.347 1.00 0.00 O ATOM 101 CB CYS A 6 2.270 0.787 -6.431 1.00 0.00 C ATOM 102 SG CYS A 6 2.103 1.998 -7.793 1.00 0.00 S ATOM 0 H CYS A 6 2.200 -1.369 -5.161 1.00 0.00 H new ATOM 0 HA CYS A 6 0.475 0.753 -5.327 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.673 1.298 -5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.999 0.031 -6.723 1.00 0.00 H new ATOM 0 HG CYS A 6 3.283 2.389 -8.173 1.00 0.00 H new ATOM 107 N THR A 7 0.493 -1.041 -8.109 1.00 0.00 N ATOM 108 CA THR A 7 -0.273 -1.363 -9.301 1.00 0.00 C ATOM 109 C THR A 7 -0.055 -0.300 -10.379 1.00 0.00 C ATOM 110 O THR A 7 -0.939 -0.049 -11.196 1.00 0.00 O ATOM 111 CB THR A 7 -1.739 -1.522 -8.892 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.681 -2.241 -7.663 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.512 -2.451 -9.831 1.00 0.00 C ATOM 0 H THR A 7 1.370 -1.554 -8.014 1.00 0.00 H new ATOM 0 HA THR A 7 0.060 -2.302 -9.743 1.00 0.00 H new ATOM 0 HB THR A 7 -2.218 -0.543 -8.874 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.802 -1.620 -6.915 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.546 -2.529 -9.496 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.488 -2.047 -10.843 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.053 -3.440 -9.824 1.00 0.00 H new ATOM 121 N VAL A 8 1.128 0.297 -10.346 1.00 0.00 N ATOM 122 CA VAL A 8 1.473 1.327 -11.310 1.00 0.00 C ATOM 123 C VAL A 8 2.969 1.246 -11.622 1.00 0.00 C ATOM 124 O VAL A 8 3.369 1.317 -12.783 1.00 0.00 O ATOM 125 CB VAL A 8 1.046 2.699 -10.785 1.00 0.00 C ATOM 126 CG1 VAL A 8 0.922 3.709 -11.927 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.262 2.601 -9.996 1.00 0.00 C ATOM 0 H VAL A 8 1.859 0.087 -9.667 1.00 0.00 H new ATOM 0 HA VAL A 8 0.936 1.170 -12.246 1.00 0.00 H new ATOM 0 HB VAL A 8 1.822 3.054 -10.106 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.617 4.676 -11.526 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.884 3.811 -12.429 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.176 3.361 -12.641 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.543 3.590 -9.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.049 2.214 -10.643 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.126 1.929 -9.148 1.00 0.00 H new ATOM 137 N CYS A 9 3.754 1.099 -10.566 1.00 0.00 N ATOM 138 CA CYS A 9 5.197 1.008 -10.713 1.00 0.00 C ATOM 139 C CYS A 9 5.661 -0.309 -10.087 1.00 0.00 C ATOM 140 O CYS A 9 6.401 -1.070 -10.710 1.00 0.00 O ATOM 141 CB CYS A 9 5.906 2.214 -10.095 1.00 0.00 C ATOM 142 SG CYS A 9 6.082 2.152 -8.275 1.00 0.00 S ATOM 0 H CYS A 9 3.419 1.041 -9.604 1.00 0.00 H new ATOM 0 HA CYS A 9 5.459 1.019 -11.771 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.898 2.301 -10.539 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.357 3.117 -10.362 1.00 0.00 H new ATOM 0 HG CYS A 9 7.158 2.789 -7.921 1.00 0.00 H new ATOM 147 N GLY A 10 5.208 -0.538 -8.863 1.00 0.00 N ATOM 148 CA GLY A 10 5.568 -1.750 -8.147 1.00 0.00 C ATOM 149 C GLY A 10 6.006 -1.431 -6.716 1.00 0.00 C ATOM 150 O GLY A 10 7.141 -1.014 -6.489 1.00 0.00 O ATOM 0 H GLY A 10 4.595 0.095 -8.349 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.718 -2.432 -8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.374 -2.261 -8.673 1.00 0.00 H new ATOM 154 N TYR A 11 5.083 -1.638 -5.788 1.00 0.00 N ATOM 155 CA TYR A 11 5.360 -1.378 -4.386 1.00 0.00 C ATOM 156 C TYR A 11 4.338 -2.075 -3.486 1.00 0.00 C ATOM 157 O TYR A 11 3.168 -1.697 -3.462 1.00 0.00 O ATOM 158 CB TYR A 11 5.233 0.136 -4.204 1.00 0.00 C ATOM 159 CG TYR A 11 5.373 0.603 -2.754 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.579 0.464 -2.098 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.293 1.163 -2.102 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.711 0.904 -0.733 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.425 1.603 -0.737 1.00 0.00 C ATOM 164 CZ TYR A 11 5.627 1.451 -0.120 1.00 0.00 C ATOM 165 OH TYR A 11 5.751 1.867 1.169 1.00 0.00 O ATOM 0 H TYR A 11 4.142 -1.983 -5.980 1.00 0.00 H new ATOM 0 HA TYR A 11 6.348 -1.750 -4.115 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.994 0.629 -4.809 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.264 0.457 -4.586 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.424 0.025 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.349 1.271 -2.615 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.649 0.802 -0.208 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.588 2.044 -0.215 1.00 0.00 H new ATOM 0 HH TYR A 11 4.891 1.767 1.629 1.00 0.00 H new ATOM 175 N GLU A 12 4.817 -3.081 -2.769 1.00 0.00 N ATOM 176 CA GLU A 12 3.959 -3.835 -1.870 1.00 0.00 C ATOM 177 C GLU A 12 3.982 -3.216 -0.471 1.00 0.00 C ATOM 178 O GLU A 12 5.042 -3.091 0.139 1.00 0.00 O ATOM 179 CB GLU A 12 4.371 -5.307 -1.825 1.00 0.00 C ATOM 180 CG GLU A 12 5.790 -5.463 -1.274 1.00 0.00 C ATOM 181 CD GLU A 12 6.662 -6.283 -2.228 1.00 0.00 C ATOM 182 OE1 GLU A 12 6.555 -7.518 -2.259 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.472 -5.592 -2.956 1.00 0.00 O ATOM 0 H GLU A 12 5.788 -3.392 -2.792 1.00 0.00 H new ATOM 0 HA GLU A 12 2.938 -3.789 -2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.672 -5.865 -1.202 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.317 -5.734 -2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.235 -4.480 -1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.754 -5.950 -0.299 1.00 0.00 H new ATOM 191 N TYR A 13 2.799 -2.845 -0.004 1.00 0.00 N ATOM 192 CA TYR A 13 2.670 -2.242 1.312 1.00 0.00 C ATOM 193 C TYR A 13 2.296 -3.291 2.361 1.00 0.00 C ATOM 194 O TYR A 13 1.480 -4.173 2.099 1.00 0.00 O ATOM 195 CB TYR A 13 1.534 -1.223 1.199 1.00 0.00 C ATOM 196 CG TYR A 13 0.989 -0.747 2.547 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.561 0.339 3.178 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.075 -1.403 3.133 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.048 0.787 4.447 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.587 -0.955 4.401 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.001 0.118 4.996 1.00 0.00 C ATOM 202 OH TYR A 13 -0.485 0.541 6.194 1.00 0.00 O ATOM 0 H TYR A 13 1.921 -2.950 -0.513 1.00 0.00 H new ATOM 0 HA TYR A 13 3.611 -1.786 1.620 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.889 -0.359 0.637 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.719 -1.664 0.625 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.393 0.853 2.720 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.523 -2.253 2.640 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.487 1.635 4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.419 -1.460 4.870 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.234 -0.030 6.464 1.00 0.00 H new ATOM 212 N ASP A 14 2.911 -3.159 3.527 1.00 0.00 N ATOM 213 CA ASP A 14 2.653 -4.085 4.618 1.00 0.00 C ATOM 214 C ASP A 14 1.844 -3.374 5.704 1.00 0.00 C ATOM 215 O ASP A 14 2.341 -2.454 6.352 1.00 0.00 O ATOM 216 CB ASP A 14 3.960 -4.574 5.245 1.00 0.00 C ATOM 217 CG ASP A 14 4.029 -6.080 5.504 1.00 0.00 C ATOM 218 OD1 ASP A 14 3.230 -6.633 6.275 1.00 0.00 O ATOM 219 OD2 ASP A 14 4.964 -6.701 4.868 1.00 0.00 O ATOM 0 H ASP A 14 3.587 -2.426 3.741 1.00 0.00 H new ATOM 0 HA ASP A 14 2.105 -4.937 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.786 -4.295 4.591 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.110 -4.051 6.189 1.00 0.00 H new ATOM 225 N PRO A 15 0.577 -3.839 5.874 1.00 0.00 N ATOM 226 CA PRO A 15 -0.306 -3.257 6.871 1.00 0.00 C ATOM 227 C PRO A 15 0.085 -3.708 8.279 1.00 0.00 C ATOM 228 O PRO A 15 -0.084 -2.962 9.243 1.00 0.00 O ATOM 229 CB PRO A 15 -1.702 -3.707 6.470 1.00 0.00 C ATOM 230 CG PRO A 15 -1.507 -4.896 5.543 1.00 0.00 C ATOM 231 CD PRO A 15 -0.046 -4.926 5.125 1.00 0.00 C ATOM 0 HA PRO A 15 -0.246 -2.169 6.903 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.289 -3.986 7.345 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.242 -2.904 5.967 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.779 -5.823 6.048 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.152 -4.809 4.669 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.414 -5.885 5.363 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.061 -4.779 4.050 1.00 0.00 H new ATOM 239 N ALA A 16 0.601 -4.926 8.355 1.00 0.00 N ATOM 240 CA ALA A 16 1.018 -5.485 9.630 1.00 0.00 C ATOM 241 C ALA A 16 2.255 -4.736 10.130 1.00 0.00 C ATOM 242 O ALA A 16 2.636 -4.866 11.292 1.00 0.00 O ATOM 243 CB ALA A 16 1.269 -6.986 9.472 1.00 0.00 C ATOM 0 H ALA A 16 0.740 -5.542 7.554 1.00 0.00 H new ATOM 0 HA ALA A 16 0.234 -5.363 10.378 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.582 -7.405 10.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.352 -7.476 9.144 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.052 -7.148 8.731 1.00 0.00 H new ATOM 249 N GLU A 17 2.847 -3.968 9.227 1.00 0.00 N ATOM 250 CA GLU A 17 4.033 -3.198 9.562 1.00 0.00 C ATOM 251 C GLU A 17 3.706 -1.704 9.591 1.00 0.00 C ATOM 252 O GLU A 17 3.945 -1.032 10.593 1.00 0.00 O ATOM 253 CB GLU A 17 5.172 -3.491 8.583 1.00 0.00 C ATOM 254 CG GLU A 17 6.515 -3.023 9.147 1.00 0.00 C ATOM 255 CD GLU A 17 7.203 -4.145 9.927 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.459 -3.996 11.131 1.00 0.00 O ATOM 257 OE2 GLU A 17 7.471 -5.203 9.239 1.00 0.00 O ATOM 0 H GLU A 17 2.528 -3.862 8.264 1.00 0.00 H new ATOM 0 HA GLU A 17 4.366 -3.496 10.556 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.213 -4.561 8.377 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.978 -2.991 7.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.160 -2.693 8.333 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.360 -2.164 9.799 1.00 0.00 H new ATOM 265 N GLY A 18 3.163 -1.228 8.480 1.00 0.00 N ATOM 266 CA GLY A 18 2.800 0.174 8.366 1.00 0.00 C ATOM 267 C GLY A 18 3.599 0.858 7.254 1.00 0.00 C ATOM 268 O GLY A 18 3.695 0.339 6.144 1.00 0.00 O ATOM 0 H GLY A 18 2.966 -1.789 7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.733 0.262 8.159 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.983 0.679 9.314 1.00 0.00 H new ATOM 272 N ASP A 19 4.152 2.014 7.592 1.00 0.00 N ATOM 273 CA ASP A 19 4.939 2.775 6.637 1.00 0.00 C ATOM 274 C ASP A 19 5.447 4.054 7.304 1.00 0.00 C ATOM 275 O ASP A 19 4.655 4.863 7.787 1.00 0.00 O ATOM 276 CB ASP A 19 4.097 3.176 5.424 1.00 0.00 C ATOM 277 CG ASP A 19 4.815 3.079 4.077 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.701 3.888 3.765 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.425 2.109 3.320 1.00 0.00 O ATOM 0 H ASP A 19 4.070 2.442 8.514 1.00 0.00 H new ATOM 0 HA ASP A 19 5.768 2.148 6.309 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.210 2.544 5.392 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.753 4.201 5.562 1.00 0.00 H new ATOM 285 N PRO A 20 6.798 4.202 7.311 1.00 0.00 N ATOM 286 CA PRO A 20 7.421 5.370 7.911 1.00 0.00 C ATOM 287 C PRO A 20 7.256 6.600 7.017 1.00 0.00 C ATOM 288 O PRO A 20 7.064 7.710 7.511 1.00 0.00 O ATOM 289 CB PRO A 20 8.874 4.978 8.120 1.00 0.00 C ATOM 290 CG PRO A 20 9.119 3.785 7.209 1.00 0.00 C ATOM 291 CD PRO A 20 7.767 3.265 6.749 1.00 0.00 C ATOM 0 HA PRO A 20 6.959 5.653 8.857 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.541 5.803 7.871 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.063 4.719 9.162 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.727 4.077 6.353 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.667 3.006 7.739 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.704 3.235 5.661 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.590 2.251 7.107 1.00 0.00 H new ATOM 299 N ASP A 21 7.337 6.362 5.716 1.00 0.00 N ATOM 300 CA ASP A 21 7.199 7.436 4.748 1.00 0.00 C ATOM 301 C ASP A 21 6.073 8.373 5.189 1.00 0.00 C ATOM 302 O ASP A 21 6.251 9.590 5.226 1.00 0.00 O ATOM 303 CB ASP A 21 6.844 6.889 3.364 1.00 0.00 C ATOM 304 CG ASP A 21 7.426 7.677 2.188 1.00 0.00 C ATOM 305 OD1 ASP A 21 8.484 7.325 1.646 1.00 0.00 O ATOM 306 OD2 ASP A 21 6.736 8.705 1.827 1.00 0.00 O ATOM 0 H ASP A 21 7.497 5.440 5.310 1.00 0.00 H new ATOM 0 HA ASP A 21 8.151 7.964 4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.190 5.858 3.298 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.759 6.868 3.266 1.00 0.00 H new ATOM 312 N ASN A 22 4.938 7.770 5.513 1.00 0.00 N ATOM 313 CA ASN A 22 3.783 8.535 5.950 1.00 0.00 C ATOM 314 C ASN A 22 3.457 8.175 7.401 1.00 0.00 C ATOM 315 O ASN A 22 2.291 8.138 7.789 1.00 0.00 O ATOM 316 CB ASN A 22 2.554 8.214 5.097 1.00 0.00 C ATOM 317 CG ASN A 22 2.550 9.041 3.810 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.797 9.988 3.652 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.430 8.632 2.901 1.00 0.00 N ATOM 0 H ASN A 22 4.794 6.761 5.481 1.00 0.00 H new ATOM 0 HA ASN A 22 4.024 9.594 5.852 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.544 7.152 4.851 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.648 8.417 5.667 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.504 9.119 2.008 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.031 7.832 3.097 1.00 0.00 H new ATOM 326 N GLY A 23 4.510 7.919 8.164 1.00 0.00 N ATOM 327 CA GLY A 23 4.351 7.564 9.564 1.00 0.00 C ATOM 328 C GLY A 23 3.089 6.725 9.777 1.00 0.00 C ATOM 329 O GLY A 23 2.003 7.269 9.967 1.00 0.00 O ATOM 0 H GLY A 23 5.476 7.950 7.839 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.224 7.006 9.903 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.296 8.469 10.169 1.00 0.00 H new ATOM 333 N VAL A 24 3.275 5.414 9.737 1.00 0.00 N ATOM 334 CA VAL A 24 2.165 4.494 9.923 1.00 0.00 C ATOM 335 C VAL A 24 2.564 3.419 10.935 1.00 0.00 C ATOM 336 O VAL A 24 3.728 3.027 11.004 1.00 0.00 O ATOM 337 CB VAL A 24 1.734 3.915 8.574 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.908 2.642 8.763 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.964 4.952 7.753 1.00 0.00 C ATOM 0 H VAL A 24 4.178 4.966 9.579 1.00 0.00 H new ATOM 0 HA VAL A 24 1.299 5.017 10.329 1.00 0.00 H new ATOM 0 HB VAL A 24 2.634 3.651 8.020 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.614 2.251 7.789 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.504 1.896 9.289 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.016 2.870 9.346 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.669 4.515 6.799 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.074 5.262 8.301 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.600 5.819 7.574 1.00 0.00 H new ATOM 349 N LYS A 25 1.575 2.972 11.696 1.00 0.00 N ATOM 350 CA LYS A 25 1.808 1.950 12.702 1.00 0.00 C ATOM 351 C LYS A 25 1.530 0.572 12.096 1.00 0.00 C ATOM 352 O LYS A 25 0.856 0.465 11.073 1.00 0.00 O ATOM 353 CB LYS A 25 0.992 2.243 13.963 1.00 0.00 C ATOM 354 CG LYS A 25 1.630 3.369 14.778 1.00 0.00 C ATOM 355 CD LYS A 25 0.897 4.693 14.551 1.00 0.00 C ATOM 356 CE LYS A 25 -0.280 4.842 15.517 1.00 0.00 C ATOM 357 NZ LYS A 25 -1.560 4.592 14.816 1.00 0.00 N ATOM 0 H LYS A 25 0.611 3.299 11.636 1.00 0.00 H new ATOM 0 HA LYS A 25 2.851 1.956 13.017 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.025 2.521 13.686 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.922 1.342 14.573 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.608 3.114 15.837 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.678 3.477 14.498 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.590 5.524 14.686 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.537 4.742 13.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.169 4.142 16.345 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.282 5.845 15.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.079 5.487 14.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.368 4.191 13.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.133 3.922 15.368 1.00 0.00 H new ATOM 370 N PRO A 26 2.079 -0.473 12.770 1.00 0.00 N ATOM 371 CA PRO A 26 1.898 -1.839 12.310 1.00 0.00 C ATOM 372 C PRO A 26 0.484 -2.338 12.617 1.00 0.00 C ATOM 373 O PRO A 26 -0.099 -1.972 13.636 1.00 0.00 O ATOM 374 CB PRO A 26 2.977 -2.641 13.018 1.00 0.00 C ATOM 375 CG PRO A 26 3.423 -1.789 14.196 1.00 0.00 C ATOM 376 CD PRO A 26 2.884 -0.383 13.985 1.00 0.00 C ATOM 0 HA PRO A 26 1.996 -1.934 11.229 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.591 -3.603 13.355 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.811 -2.850 12.349 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.049 -2.205 15.131 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.511 -1.774 14.266 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.284 -0.057 14.835 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.693 0.338 13.871 1.00 0.00 H new ATOM 384 N GLY A 27 -0.025 -3.166 11.717 1.00 0.00 N ATOM 385 CA GLY A 27 -1.359 -3.719 11.879 1.00 0.00 C ATOM 386 C GLY A 27 -2.402 -2.849 11.175 1.00 0.00 C ATOM 387 O GLY A 27 -3.510 -3.306 10.895 1.00 0.00 O ATOM 0 H GLY A 27 0.462 -3.467 10.873 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.389 -4.730 11.473 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.599 -3.794 12.940 1.00 0.00 H new ATOM 391 N THR A 28 -2.012 -1.611 10.909 1.00 0.00 N ATOM 392 CA THR A 28 -2.900 -0.673 10.243 1.00 0.00 C ATOM 393 C THR A 28 -3.311 -1.210 8.871 1.00 0.00 C ATOM 394 O THR A 28 -2.555 -1.944 8.236 1.00 0.00 O ATOM 395 CB THR A 28 -2.193 0.682 10.179 1.00 0.00 C ATOM 396 OG1 THR A 28 -2.059 1.069 11.544 1.00 0.00 O ATOM 397 CG2 THR A 28 -3.074 1.773 9.568 1.00 0.00 C ATOM 0 H THR A 28 -1.093 -1.236 11.143 1.00 0.00 H new ATOM 0 HA THR A 28 -3.829 -0.545 10.798 1.00 0.00 H new ATOM 0 HB THR A 28 -1.277 0.586 9.596 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.122 0.983 11.818 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.525 2.714 9.546 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.351 1.491 8.552 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.975 1.893 10.170 1.00 0.00 H new ATOM 405 N SER A 29 -4.507 -0.823 8.454 1.00 0.00 N ATOM 406 CA SER A 29 -5.028 -1.257 7.168 1.00 0.00 C ATOM 407 C SER A 29 -4.972 -0.102 6.165 1.00 0.00 C ATOM 408 O SER A 29 -5.065 1.063 6.549 1.00 0.00 O ATOM 409 CB SER A 29 -6.460 -1.776 7.301 1.00 0.00 C ATOM 410 OG SER A 29 -7.244 -1.483 6.147 1.00 0.00 O ATOM 0 H SER A 29 -5.131 -0.214 8.983 1.00 0.00 H new ATOM 0 HA SER A 29 -4.407 -2.076 6.805 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.441 -2.854 7.462 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.927 -1.330 8.179 1.00 0.00 H new ATOM 0 HG SER A 29 -8.096 -1.965 6.199 1.00 0.00 H new ATOM 416 N PHE A 30 -4.822 -0.466 4.900 1.00 0.00 N ATOM 417 CA PHE A 30 -4.753 0.524 3.840 1.00 0.00 C ATOM 418 C PHE A 30 -6.043 1.345 3.771 1.00 0.00 C ATOM 419 O PHE A 30 -6.011 2.533 3.454 1.00 0.00 O ATOM 420 CB PHE A 30 -4.578 -0.239 2.525 1.00 0.00 C ATOM 421 CG PHE A 30 -3.911 0.577 1.416 1.00 0.00 C ATOM 422 CD1 PHE A 30 -2.555 0.608 1.316 1.00 0.00 C ATOM 423 CD2 PHE A 30 -4.674 1.271 0.529 1.00 0.00 C ATOM 424 CE1 PHE A 30 -1.936 1.366 0.287 1.00 0.00 C ATOM 425 CE2 PHE A 30 -4.055 2.028 -0.500 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.699 2.059 -0.600 1.00 0.00 C ATOM 0 H PHE A 30 -4.746 -1.433 4.586 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.927 1.210 4.026 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.983 -1.133 2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.556 -0.573 2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.949 0.056 2.019 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.751 1.246 0.608 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.859 1.392 0.209 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.661 2.579 -1.204 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.228 2.634 -1.384 1.00 0.00 H new ATOM 436 N ASP A 31 -7.147 0.678 4.073 1.00 0.00 N ATOM 437 CA ASP A 31 -8.446 1.330 4.050 1.00 0.00 C ATOM 438 C ASP A 31 -8.473 2.440 5.103 1.00 0.00 C ATOM 439 O ASP A 31 -9.355 3.297 5.084 1.00 0.00 O ATOM 440 CB ASP A 31 -9.565 0.340 4.378 1.00 0.00 C ATOM 441 CG ASP A 31 -10.417 -0.092 3.183 1.00 0.00 C ATOM 442 OD1 ASP A 31 -10.425 0.568 2.133 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.103 -1.169 3.364 1.00 0.00 O ATOM 0 H ASP A 31 -7.169 -0.308 4.335 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.603 1.733 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.123 -0.548 4.830 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.218 0.788 5.127 1.00 0.00 H new ATOM 449 N ASP A 32 -7.495 2.389 5.996 1.00 0.00 N ATOM 450 CA ASP A 32 -7.396 3.380 7.054 1.00 0.00 C ATOM 451 C ASP A 32 -6.390 4.458 6.645 1.00 0.00 C ATOM 452 O ASP A 32 -6.487 5.602 7.086 1.00 0.00 O ATOM 453 CB ASP A 32 -6.906 2.746 8.357 1.00 0.00 C ATOM 454 CG ASP A 32 -7.736 3.090 9.596 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.577 2.295 10.041 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.488 4.244 10.115 1.00 0.00 O ATOM 0 H ASP A 32 -6.765 1.677 6.008 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.387 3.807 7.210 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.895 1.663 8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.876 3.058 8.530 1.00 0.00 H new ATOM 462 N LEU A 33 -5.447 4.054 5.806 1.00 0.00 N ATOM 463 CA LEU A 33 -4.425 4.971 5.332 1.00 0.00 C ATOM 464 C LEU A 33 -5.084 6.281 4.894 1.00 0.00 C ATOM 465 O LEU A 33 -6.251 6.294 4.507 1.00 0.00 O ATOM 466 CB LEU A 33 -3.579 4.313 4.240 1.00 0.00 C ATOM 467 CG LEU A 33 -2.511 3.328 4.720 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.777 2.695 3.537 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.547 4.000 5.700 1.00 0.00 C ATOM 0 H LEU A 33 -5.370 3.104 5.443 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.731 5.216 6.136 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.247 3.789 3.557 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.088 5.099 3.666 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.008 2.521 5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.024 1.999 3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.490 2.159 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.293 3.475 2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.798 3.278 6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.054 4.838 5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.102 4.363 6.565 1.00 0.00 H new ATOM 481 N PRO A 34 -4.286 7.380 4.971 1.00 0.00 N ATOM 482 CA PRO A 34 -4.779 8.691 4.587 1.00 0.00 C ATOM 483 C PRO A 34 -4.868 8.820 3.065 1.00 0.00 C ATOM 484 O PRO A 34 -3.967 8.387 2.349 1.00 0.00 O ATOM 485 CB PRO A 34 -3.804 9.676 5.211 1.00 0.00 C ATOM 486 CG PRO A 34 -2.549 8.878 5.526 1.00 0.00 C ATOM 487 CD PRO A 34 -2.898 7.402 5.424 1.00 0.00 C ATOM 0 HA PRO A 34 -5.794 8.878 4.939 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.584 10.495 4.526 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.222 10.120 6.115 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.751 9.131 4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.186 9.116 6.526 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.243 6.888 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.787 6.901 6.386 1.00 0.00 H new ATOM 495 N ALA A 35 -5.962 9.418 2.617 1.00 0.00 N ATOM 496 CA ALA A 35 -6.180 9.609 1.193 1.00 0.00 C ATOM 497 C ALA A 35 -4.929 10.229 0.568 1.00 0.00 C ATOM 498 O ALA A 35 -4.537 9.863 -0.539 1.00 0.00 O ATOM 499 CB ALA A 35 -7.427 10.469 0.978 1.00 0.00 C ATOM 0 H ALA A 35 -6.707 9.777 3.215 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.355 8.653 0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.590 10.612 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.293 9.970 1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.288 11.438 1.457 1.00 0.00 H new ATOM 505 N ASP A 36 -4.336 11.157 1.306 1.00 0.00 N ATOM 506 CA ASP A 36 -3.137 11.831 0.838 1.00 0.00 C ATOM 507 C ASP A 36 -2.033 10.798 0.608 1.00 0.00 C ATOM 508 O ASP A 36 -1.155 10.998 -0.230 1.00 0.00 O ATOM 509 CB ASP A 36 -2.633 12.840 1.872 1.00 0.00 C ATOM 510 CG ASP A 36 -2.817 12.416 3.331 1.00 0.00 C ATOM 511 OD1 ASP A 36 -1.879 11.926 3.977 1.00 0.00 O ATOM 512 OD2 ASP A 36 -3.999 12.610 3.811 1.00 0.00 O ATOM 0 H ASP A 36 -4.664 11.457 2.224 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.383 12.354 -0.086 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.573 13.023 1.693 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.150 13.787 1.716 1.00 0.00 H new ATOM 518 N TRP A 37 -2.112 9.715 1.368 1.00 0.00 N ATOM 519 CA TRP A 37 -1.130 8.650 1.257 1.00 0.00 C ATOM 520 C TRP A 37 -1.091 8.192 -0.202 1.00 0.00 C ATOM 521 O TRP A 37 -2.131 8.088 -0.851 1.00 0.00 O ATOM 522 CB TRP A 37 -1.443 7.513 2.233 1.00 0.00 C ATOM 523 CG TRP A 37 -0.347 6.449 2.320 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.552 6.268 3.297 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.069 5.419 1.347 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.385 5.202 3.027 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.996 4.669 1.803 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.696 5.132 0.122 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.527 3.583 1.097 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.154 4.043 -0.571 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.917 3.278 -0.126 1.00 0.00 C ATOM 0 H TRP A 37 -2.841 9.553 2.063 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.139 9.008 1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.606 7.934 3.225 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.376 7.036 1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.616 6.880 4.185 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.146 4.866 3.617 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.530 5.706 -0.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.362 3.011 1.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.600 3.779 -1.519 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.277 2.452 -0.721 1.00 0.00 H new ATOM 542 N VAL A 38 0.118 7.930 -0.675 1.00 0.00 N ATOM 543 CA VAL A 38 0.306 7.485 -2.045 1.00 0.00 C ATOM 544 C VAL A 38 1.648 6.759 -2.162 1.00 0.00 C ATOM 545 O VAL A 38 2.592 7.073 -1.439 1.00 0.00 O ATOM 546 CB VAL A 38 0.184 8.673 -3.002 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.232 9.252 -2.979 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.222 9.749 -2.676 1.00 0.00 C ATOM 0 H VAL A 38 0.978 8.017 -0.133 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.473 6.776 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 38 0.382 8.312 -4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.292 10.095 -3.668 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.944 8.484 -3.282 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.471 9.590 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.113 10.582 -3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.070 10.105 -1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.223 9.328 -2.768 1.00 0.00 H new ATOM 558 N CYS A 39 1.689 5.803 -3.078 1.00 0.00 N ATOM 559 CA CYS A 39 2.900 5.030 -3.299 1.00 0.00 C ATOM 560 C CYS A 39 4.099 5.972 -3.182 1.00 0.00 C ATOM 561 O CYS A 39 4.369 6.754 -4.092 1.00 0.00 O ATOM 562 CB CYS A 39 2.871 4.306 -4.646 1.00 0.00 C ATOM 563 SG CYS A 39 4.492 3.677 -5.214 1.00 0.00 S ATOM 0 H CYS A 39 0.904 5.546 -3.676 1.00 0.00 H new ATOM 0 HA CYS A 39 2.979 4.248 -2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.176 3.469 -4.578 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.477 4.987 -5.400 1.00 0.00 H new ATOM 0 HG CYS A 39 4.394 3.277 -6.447 1.00 0.00 H new ATOM 568 N PRO A 40 4.806 5.863 -2.025 1.00 0.00 N ATOM 569 CA PRO A 40 5.970 6.696 -1.778 1.00 0.00 C ATOM 570 C PRO A 40 7.171 6.217 -2.596 1.00 0.00 C ATOM 571 O PRO A 40 8.290 6.163 -2.090 1.00 0.00 O ATOM 572 CB PRO A 40 6.202 6.613 -0.278 1.00 0.00 C ATOM 573 CG PRO A 40 5.452 5.377 0.192 1.00 0.00 C ATOM 574 CD PRO A 40 4.515 4.948 -0.925 1.00 0.00 C ATOM 0 HA PRO A 40 5.820 7.730 -2.088 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.265 6.535 -0.051 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.834 7.508 0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.150 4.576 0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.889 5.594 1.100 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.692 3.912 -1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.472 5.019 -0.616 1.00 0.00 H new ATOM 582 N VAL A 41 6.897 5.880 -3.848 1.00 0.00 N ATOM 583 CA VAL A 41 7.940 5.407 -4.742 1.00 0.00 C ATOM 584 C VAL A 41 7.820 6.128 -6.086 1.00 0.00 C ATOM 585 O VAL A 41 8.788 6.714 -6.568 1.00 0.00 O ATOM 586 CB VAL A 41 7.868 3.884 -4.871 1.00 0.00 C ATOM 587 CG1 VAL A 41 9.166 3.321 -5.452 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.542 3.234 -3.525 1.00 0.00 C ATOM 0 H VAL A 41 5.967 5.925 -4.264 1.00 0.00 H new ATOM 0 HA VAL A 41 8.925 5.639 -4.336 1.00 0.00 H new ATOM 0 HB VAL A 41 7.060 3.645 -5.562 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.088 2.237 -5.533 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.337 3.747 -6.440 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.999 3.577 -4.797 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.497 2.152 -3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.317 3.487 -2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.579 3.600 -3.168 1.00 0.00 H new ATOM 598 N CYS A 42 6.625 6.060 -6.653 1.00 0.00 N ATOM 599 CA CYS A 42 6.366 6.698 -7.932 1.00 0.00 C ATOM 600 C CYS A 42 5.391 7.855 -7.703 1.00 0.00 C ATOM 601 O CYS A 42 5.519 8.911 -8.322 1.00 0.00 O ATOM 602 CB CYS A 42 5.836 5.702 -8.965 1.00 0.00 C ATOM 603 SG CYS A 42 4.047 5.339 -8.834 1.00 0.00 S ATOM 0 H CYS A 42 5.825 5.573 -6.250 1.00 0.00 H new ATOM 0 HA CYS A 42 7.298 7.085 -8.343 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.041 6.091 -9.962 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.390 4.768 -8.866 1.00 0.00 H new ATOM 0 HG CYS A 42 3.708 4.488 -9.756 1.00 0.00 H new ATOM 608 N GLY A 43 4.440 7.618 -6.812 1.00 0.00 N ATOM 609 CA GLY A 43 3.444 8.627 -6.493 1.00 0.00 C ATOM 610 C GLY A 43 2.034 8.123 -6.804 1.00 0.00 C ATOM 611 O GLY A 43 1.092 8.910 -6.882 1.00 0.00 O ATOM 0 H GLY A 43 4.338 6.741 -6.300 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.515 8.892 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.644 9.534 -7.064 1.00 0.00 H new ATOM 615 N ALA A 44 1.932 6.813 -6.975 1.00 0.00 N ATOM 616 CA ALA A 44 0.652 6.194 -7.276 1.00 0.00 C ATOM 617 C ALA A 44 -0.330 6.486 -6.140 1.00 0.00 C ATOM 618 O ALA A 44 0.040 6.439 -4.968 1.00 0.00 O ATOM 619 CB ALA A 44 0.851 4.694 -7.504 1.00 0.00 C ATOM 0 H ALA A 44 2.715 6.163 -6.911 1.00 0.00 H new ATOM 0 HA ALA A 44 0.230 6.609 -8.191 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.109 4.230 -7.730 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.534 4.540 -8.340 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.270 4.242 -6.605 1.00 0.00 H new ATOM 625 N PRO A 45 -1.595 6.788 -6.537 1.00 0.00 N ATOM 626 CA PRO A 45 -2.633 7.087 -5.565 1.00 0.00 C ATOM 627 C PRO A 45 -3.118 5.813 -4.872 1.00 0.00 C ATOM 628 O PRO A 45 -3.222 4.760 -5.500 1.00 0.00 O ATOM 629 CB PRO A 45 -3.726 7.784 -6.359 1.00 0.00 C ATOM 630 CG PRO A 45 -3.469 7.436 -7.817 1.00 0.00 C ATOM 631 CD PRO A 45 -2.069 6.852 -7.916 1.00 0.00 C ATOM 0 HA PRO A 45 -2.280 7.724 -4.754 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.713 7.445 -6.045 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.694 8.862 -6.203 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.208 6.719 -8.174 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.558 8.324 -8.443 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.084 5.864 -8.376 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.421 7.479 -8.529 1.00 0.00 H new ATOM 639 N LYS A 46 -3.403 5.949 -3.585 1.00 0.00 N ATOM 640 CA LYS A 46 -3.875 4.822 -2.799 1.00 0.00 C ATOM 641 C LYS A 46 -5.128 4.237 -3.455 1.00 0.00 C ATOM 642 O LYS A 46 -5.524 3.113 -3.152 1.00 0.00 O ATOM 643 CB LYS A 46 -4.080 5.234 -1.340 1.00 0.00 C ATOM 644 CG LYS A 46 -5.483 5.807 -1.124 1.00 0.00 C ATOM 645 CD LYS A 46 -6.373 4.810 -0.379 1.00 0.00 C ATOM 646 CE LYS A 46 -6.894 5.411 0.928 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.941 4.381 1.990 1.00 0.00 N ATOM 0 H LYS A 46 -3.316 6.823 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.126 4.031 -2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.932 4.371 -0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.333 5.976 -1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.417 6.736 -0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.932 6.052 -2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.213 4.523 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.809 3.902 -0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.250 6.233 1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.889 5.827 0.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.031 4.843 2.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.759 3.758 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.067 3.818 1.967 1.00 0.00 H new ATOM 660 N SER A 47 -5.716 5.027 -4.341 1.00 0.00 N ATOM 661 CA SER A 47 -6.916 4.602 -5.042 1.00 0.00 C ATOM 662 C SER A 47 -6.547 3.645 -6.177 1.00 0.00 C ATOM 663 O SER A 47 -7.382 2.865 -6.633 1.00 0.00 O ATOM 664 CB SER A 47 -7.689 5.803 -5.590 1.00 0.00 C ATOM 665 OG SER A 47 -9.069 5.754 -5.241 1.00 0.00 O ATOM 0 H SER A 47 -5.384 5.959 -4.590 1.00 0.00 H new ATOM 0 HA SER A 47 -7.561 4.083 -4.333 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.250 6.723 -5.204 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.590 5.833 -6.675 1.00 0.00 H new ATOM 0 HG SER A 47 -9.527 6.539 -5.608 1.00 0.00 H new ATOM 671 N GLU A 48 -5.295 3.737 -6.602 1.00 0.00 N ATOM 672 CA GLU A 48 -4.806 2.889 -7.676 1.00 0.00 C ATOM 673 C GLU A 48 -4.074 1.674 -7.102 1.00 0.00 C ATOM 674 O GLU A 48 -3.239 1.072 -7.775 1.00 0.00 O ATOM 675 CB GLU A 48 -3.900 3.675 -8.626 1.00 0.00 C ATOM 676 CG GLU A 48 -4.714 4.656 -9.473 1.00 0.00 C ATOM 677 CD GLU A 48 -3.801 5.503 -10.361 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.583 5.270 -10.399 1.00 0.00 O ATOM 679 OE2 GLU A 48 -4.398 6.430 -11.030 1.00 0.00 O ATOM 0 H GLU A 48 -4.605 4.385 -6.222 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.662 2.535 -8.251 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.150 4.220 -8.052 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.364 2.985 -9.277 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.422 4.106 -10.093 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.299 5.306 -8.822 1.00 0.00 H new ATOM 687 N PHE A 49 -4.414 1.350 -5.863 1.00 0.00 N ATOM 688 CA PHE A 49 -3.800 0.218 -5.190 1.00 0.00 C ATOM 689 C PHE A 49 -4.762 -0.969 -5.125 1.00 0.00 C ATOM 690 O PHE A 49 -5.934 -0.805 -4.788 1.00 0.00 O ATOM 691 CB PHE A 49 -3.468 0.670 -3.766 1.00 0.00 C ATOM 692 CG PHE A 49 -2.017 1.115 -3.577 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.569 2.247 -4.183 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.175 0.380 -2.802 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.222 2.661 -4.007 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.171 0.793 -2.626 1.00 0.00 C ATOM 697 CZ PHE A 49 0.620 1.925 -3.232 1.00 0.00 C ATOM 0 H PHE A 49 -5.107 1.852 -5.308 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.910 -0.100 -5.733 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.128 1.494 -3.494 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.679 -0.148 -3.078 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.238 2.831 -4.798 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.531 -0.519 -2.320 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.134 3.560 -4.488 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.839 0.209 -2.011 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.644 2.239 -3.098 1.00 0.00 H new ATOM 707 N GLU A 50 -4.232 -2.139 -5.452 1.00 0.00 N ATOM 708 CA GLU A 50 -5.030 -3.353 -5.435 1.00 0.00 C ATOM 709 C GLU A 50 -4.375 -4.406 -4.539 1.00 0.00 C ATOM 710 O GLU A 50 -3.150 -4.475 -4.450 1.00 0.00 O ATOM 711 CB GLU A 50 -5.239 -3.892 -6.852 1.00 0.00 C ATOM 712 CG GLU A 50 -5.812 -5.310 -6.820 1.00 0.00 C ATOM 713 CD GLU A 50 -6.640 -5.596 -8.075 1.00 0.00 C ATOM 714 OE1 GLU A 50 -6.123 -6.182 -9.037 1.00 0.00 O ATOM 715 OE2 GLU A 50 -7.862 -5.185 -8.027 1.00 0.00 O ATOM 0 H GLU A 50 -3.260 -2.272 -5.730 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.011 -3.114 -5.024 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.915 -3.235 -7.399 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.290 -3.891 -7.389 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.000 -6.033 -6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.434 -5.435 -5.934 1.00 0.00 H new ATOM 723 N ALA A 51 -5.220 -5.200 -3.898 1.00 0.00 N ATOM 724 CA ALA A 51 -4.738 -6.246 -3.012 1.00 0.00 C ATOM 725 C ALA A 51 -4.326 -7.462 -3.843 1.00 0.00 C ATOM 726 O ALA A 51 -5.153 -8.055 -4.534 1.00 0.00 O ATOM 727 CB ALA A 51 -5.820 -6.582 -1.983 1.00 0.00 C ATOM 0 H ALA A 51 -6.235 -5.140 -3.975 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.859 -5.909 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.459 -7.367 -1.318 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -6.056 -5.692 -1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.717 -6.927 -2.498 1.00 0.00 H new ATOM 733 N ALA A 52 -3.048 -7.798 -3.749 1.00 0.00 N ATOM 734 CA ALA A 52 -2.517 -8.934 -4.483 1.00 0.00 C ATOM 735 C ALA A 52 -2.987 -10.230 -3.821 1.00 0.00 C ATOM 736 O ALA A 52 -4.163 -10.370 -3.488 1.00 0.00 O ATOM 737 CB ALA A 52 -0.991 -8.832 -4.547 1.00 0.00 C ATOM 0 H ALA A 52 -2.365 -7.303 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.888 -8.935 -5.508 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.592 -9.684 -5.098 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.709 -7.909 -5.053 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.584 -8.831 -3.536 1.00 0.00 H new