USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 353 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 12 TYR OH : rot -168:sc= 1.21 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 1.01 USER MOD Single : A 9 ASN : amide:sc= 0.962 K(o=0.96,f=-0.092) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= -0.144 USER MOD Single : A 18 LYS NZ :NH3+ -109:sc= 0.868 (180deg=-0.264) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= 1.13 (180deg=0.959) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 1.09 (180deg=1.07) USER MOD Single : A 25 LYS NZ :NH3+ 169:sc=-0.00293 (180deg=-0.151) USER MOD Single : A 47 HIS : no HE2:sc= -0.134 K(o=-0.13,f=-0.74) USER MOD Single : A 48 GLN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.0195 X(o=-0.02,f=-0.02) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -175:sc= 0.931 (180deg=0.912) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0351 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -0.419 8.373 -9.067 1.00 0.00 N ATOM 84 CA CYS A 6 -1.247 9.076 -8.089 1.00 0.00 C ATOM 85 C CYS A 6 -2.554 8.342 -7.811 1.00 0.00 C ATOM 86 O CYS A 6 -2.802 7.276 -8.371 1.00 0.00 O ATOM 87 CB CYS A 6 -1.481 10.548 -8.466 1.00 0.00 C ATOM 88 SG CYS A 6 -1.442 11.696 -7.082 1.00 0.00 S ATOM 0 HA CYS A 6 -0.683 9.082 -7.156 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.723 10.848 -9.190 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.448 10.632 -8.963 1.00 0.00 H new ATOM 93 N GLY A 7 -3.381 8.889 -6.916 1.00 0.00 N ATOM 94 CA GLY A 7 -4.600 8.249 -6.475 1.00 0.00 C ATOM 95 C GLY A 7 -5.678 9.278 -6.162 1.00 0.00 C ATOM 96 O GLY A 7 -5.643 10.420 -6.619 1.00 0.00 O ATOM 0 H GLY A 7 -3.212 9.796 -6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.957 7.568 -7.248 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.398 7.648 -5.588 1.00 0.00 H new ATOM 100 N GLU A 8 -6.646 8.834 -5.366 1.00 0.00 N ATOM 101 CA GLU A 8 -7.889 9.522 -5.079 1.00 0.00 C ATOM 102 C GLU A 8 -7.621 10.796 -4.287 1.00 0.00 C ATOM 103 O GLU A 8 -7.495 10.754 -3.068 1.00 0.00 O ATOM 104 CB GLU A 8 -8.832 8.592 -4.304 1.00 0.00 C ATOM 105 CG GLU A 8 -9.171 7.310 -5.081 1.00 0.00 C ATOM 106 CD GLU A 8 -10.184 6.432 -4.348 1.00 0.00 C ATOM 107 OE1 GLU A 8 -10.606 6.829 -3.239 1.00 0.00 O ATOM 108 OE2 GLU A 8 -10.531 5.376 -4.919 1.00 0.00 O ATOM 0 H GLU A 8 -6.576 7.939 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.365 9.800 -6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.371 8.325 -3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.754 9.126 -4.073 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.568 7.577 -6.060 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.258 6.740 -5.252 1.00 0.00 H new ATOM 115 N ASN A 9 -7.563 11.931 -4.983 1.00 0.00 N ATOM 116 CA ASN A 9 -7.473 13.246 -4.366 1.00 0.00 C ATOM 117 C ASN A 9 -6.140 13.395 -3.617 1.00 0.00 C ATOM 118 O ASN A 9 -6.077 13.839 -2.465 1.00 0.00 O ATOM 119 CB ASN A 9 -8.723 13.497 -3.506 1.00 0.00 C ATOM 120 CG ASN A 9 -8.973 14.972 -3.222 1.00 0.00 C ATOM 121 OD1 ASN A 9 -9.925 15.556 -3.729 1.00 0.00 O ATOM 122 ND2 ASN A 9 -8.148 15.577 -2.384 1.00 0.00 N ATOM 0 H ASN A 9 -7.578 11.959 -6.003 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.465 14.029 -5.124 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.593 13.079 -4.012 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.618 12.965 -2.561 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.294 16.557 -2.143 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.365 15.063 -1.979 1.00 0.00 H new ATOM 129 N GLU A 10 -5.061 13.006 -4.305 1.00 0.00 N ATOM 130 CA GLU A 10 -3.694 13.056 -3.815 1.00 0.00 C ATOM 131 C GLU A 10 -2.832 13.878 -4.778 1.00 0.00 C ATOM 132 O GLU A 10 -3.264 14.173 -5.891 1.00 0.00 O ATOM 133 CB GLU A 10 -3.158 11.625 -3.655 1.00 0.00 C ATOM 134 CG GLU A 10 -4.144 10.715 -2.919 1.00 0.00 C ATOM 135 CD GLU A 10 -3.473 9.452 -2.395 1.00 0.00 C ATOM 136 OE1 GLU A 10 -2.701 9.582 -1.418 1.00 0.00 O ATOM 137 OE2 GLU A 10 -3.730 8.382 -2.989 1.00 0.00 O ATOM 0 H GLU A 10 -5.127 12.635 -5.253 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.661 13.542 -2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.946 11.207 -4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.215 11.651 -3.110 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.589 11.261 -2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.956 10.441 -3.592 1.00 0.00 H new ATOM 144 N LYS A 11 -1.614 14.233 -4.360 1.00 0.00 N ATOM 145 CA LYS A 11 -0.651 14.997 -5.142 1.00 0.00 C ATOM 146 C LYS A 11 0.744 14.411 -4.912 1.00 0.00 C ATOM 147 O LYS A 11 0.992 13.816 -3.861 1.00 0.00 O ATOM 148 CB LYS A 11 -0.755 16.473 -4.737 1.00 0.00 C ATOM 149 CG LYS A 11 0.172 17.435 -5.495 1.00 0.00 C ATOM 150 CD LYS A 11 -0.182 17.534 -6.985 1.00 0.00 C ATOM 151 CE LYS A 11 0.730 18.553 -7.677 1.00 0.00 C ATOM 152 NZ LYS A 11 0.409 18.674 -9.111 1.00 0.00 N ATOM 0 H LYS A 11 -1.264 13.985 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.856 14.935 -6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.785 16.799 -4.882 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.541 16.555 -3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.112 18.425 -5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.204 17.099 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.074 16.558 -7.458 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.225 17.830 -7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.624 19.525 -7.195 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.771 18.251 -7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.043 19.371 -9.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.534 17.751 -9.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.577 18.985 -9.221 1.00 0.00 H new ATOM 166 N TYR A 12 1.622 14.545 -5.917 1.00 0.00 N ATOM 167 CA TYR A 12 2.910 13.867 -5.974 1.00 0.00 C ATOM 168 C TYR A 12 3.784 14.110 -4.748 1.00 0.00 C ATOM 169 O TYR A 12 3.956 15.248 -4.312 1.00 0.00 O ATOM 170 CB TYR A 12 3.671 14.196 -7.267 1.00 0.00 C ATOM 171 CG TYR A 12 4.892 13.309 -7.448 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.724 11.999 -7.937 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.107 13.664 -6.831 1.00 0.00 C ATOM 174 CE1 TYR A 12 5.731 11.037 -7.744 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.094 12.690 -6.599 1.00 0.00 C ATOM 176 CZ TYR A 12 6.880 11.363 -7.009 1.00 0.00 C ATOM 177 OH TYR A 12 7.767 10.386 -6.677 1.00 0.00 O ATOM 0 H TYR A 12 1.446 15.141 -6.725 1.00 0.00 H new ATOM 0 HA TYR A 12 2.676 12.802 -5.976 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.005 14.075 -8.121 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.981 15.241 -7.250 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.819 11.732 -8.462 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.281 14.688 -6.535 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.620 10.047 -8.162 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.016 12.961 -6.106 1.00 0.00 H new ATOM 0 HH TYR A 12 8.405 10.733 -6.019 1.00 0.00 H new ATOM 187 N ASP A 13 4.382 13.028 -4.246 1.00 0.00 N ATOM 188 CA ASP A 13 5.413 13.050 -3.227 1.00 0.00 C ATOM 189 C ASP A 13 6.063 11.674 -3.242 1.00 0.00 C ATOM 190 O ASP A 13 5.347 10.673 -3.241 1.00 0.00 O ATOM 191 CB ASP A 13 4.798 13.331 -1.850 1.00 0.00 C ATOM 192 CG ASP A 13 5.829 13.261 -0.725 1.00 0.00 C ATOM 193 OD1 ASP A 13 7.014 13.543 -1.010 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.412 12.922 0.402 1.00 0.00 O ATOM 0 H ASP A 13 4.148 12.084 -4.553 1.00 0.00 H new ATOM 0 HA ASP A 13 6.143 13.835 -3.424 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.338 14.319 -1.856 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.004 12.610 -1.656 1.00 0.00 H new ATOM 199 N SER A 14 7.397 11.596 -3.234 1.00 0.00 N ATOM 200 CA SER A 14 8.084 10.316 -3.144 1.00 0.00 C ATOM 201 C SER A 14 7.980 9.778 -1.712 1.00 0.00 C ATOM 202 O SER A 14 8.993 9.621 -1.034 1.00 0.00 O ATOM 203 CB SER A 14 9.546 10.453 -3.582 1.00 0.00 C ATOM 204 OG SER A 14 9.638 11.132 -4.822 1.00 0.00 O ATOM 0 H SER A 14 8.016 12.405 -3.289 1.00 0.00 H new ATOM 0 HA SER A 14 7.607 9.605 -3.819 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.109 10.996 -2.822 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.999 9.465 -3.669 1.00 0.00 H new ATOM 0 HG SER A 14 10.579 11.210 -5.083 1.00 0.00 H new ATOM 210 N CYS A 15 6.761 9.497 -1.249 1.00 0.00 N ATOM 211 CA CYS A 15 6.500 9.222 0.154 1.00 0.00 C ATOM 212 C CYS A 15 6.857 7.823 0.640 1.00 0.00 C ATOM 213 O CYS A 15 7.176 7.692 1.820 1.00 0.00 O ATOM 214 CB CYS A 15 5.102 9.703 0.556 1.00 0.00 C ATOM 215 SG CYS A 15 3.764 8.531 0.814 1.00 0.00 S ATOM 0 H CYS A 15 5.931 9.455 -1.840 1.00 0.00 H new ATOM 0 HA CYS A 15 7.221 9.822 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.212 10.271 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.771 10.403 -0.211 1.00 0.00 H new ATOM 220 N GLY A 16 6.856 6.785 -0.210 1.00 0.00 N ATOM 221 CA GLY A 16 7.401 5.482 0.176 1.00 0.00 C ATOM 222 C GLY A 16 6.499 4.666 1.096 1.00 0.00 C ATOM 223 O GLY A 16 5.996 3.604 0.729 1.00 0.00 O ATOM 0 H GLY A 16 6.487 6.825 -1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.597 4.903 -0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.360 5.636 0.671 1.00 0.00 H new ATOM 227 N SER A 17 6.261 5.205 2.281 1.00 0.00 N ATOM 228 CA SER A 17 5.627 4.535 3.395 1.00 0.00 C ATOM 229 C SER A 17 4.244 5.078 3.744 1.00 0.00 C ATOM 230 O SER A 17 3.574 4.481 4.583 1.00 0.00 O ATOM 231 CB SER A 17 6.573 4.715 4.586 1.00 0.00 C ATOM 232 OG SER A 17 7.822 4.123 4.285 1.00 0.00 O ATOM 0 H SER A 17 6.519 6.168 2.498 1.00 0.00 H new ATOM 0 HA SER A 17 5.460 3.491 3.132 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.703 5.775 4.805 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.145 4.256 5.477 1.00 0.00 H new ATOM 0 HG SER A 17 8.430 4.238 5.045 1.00 0.00 H new ATOM 238 N LYS A 18 3.833 6.236 3.218 1.00 0.00 N ATOM 239 CA LYS A 18 2.628 6.966 3.644 1.00 0.00 C ATOM 240 C LYS A 18 2.843 7.615 5.018 1.00 0.00 C ATOM 241 O LYS A 18 2.499 8.784 5.196 1.00 0.00 O ATOM 242 CB LYS A 18 1.337 6.126 3.558 1.00 0.00 C ATOM 243 CG LYS A 18 0.186 6.839 2.828 1.00 0.00 C ATOM 244 CD LYS A 18 0.338 6.911 1.301 1.00 0.00 C ATOM 245 CE LYS A 18 -0.841 7.606 0.608 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.017 6.728 0.515 1.00 0.00 N ATOM 0 H LYS A 18 4.338 6.705 2.467 1.00 0.00 H new ATOM 0 HA LYS A 18 2.469 7.771 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.556 5.189 3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.013 5.869 4.566 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.747 6.326 3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.099 7.853 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.258 7.443 1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.440 5.901 0.905 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.105 8.509 1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.541 7.919 -0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.158 6.441 -0.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.867 5.883 1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.859 7.238 0.851 1.00 0.00 H new ATOM 260 N GLU A 19 3.503 6.889 5.933 1.00 0.00 N ATOM 261 CA GLU A 19 3.727 7.193 7.335 1.00 0.00 C ATOM 262 C GLU A 19 2.457 7.650 8.048 1.00 0.00 C ATOM 263 O GLU A 19 1.422 7.901 7.440 1.00 0.00 O ATOM 264 CB GLU A 19 4.807 8.286 7.411 1.00 0.00 C ATOM 265 CG GLU A 19 6.162 7.787 6.898 1.00 0.00 C ATOM 266 CD GLU A 19 7.284 8.774 7.205 1.00 0.00 C ATOM 267 OE1 GLU A 19 7.109 9.960 6.851 1.00 0.00 O ATOM 268 OE2 GLU A 19 8.296 8.322 7.785 1.00 0.00 O ATOM 0 H GLU A 19 3.927 5.997 5.677 1.00 0.00 H new ATOM 0 HA GLU A 19 4.049 6.285 7.844 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.492 9.149 6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.911 8.623 8.442 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.391 6.824 7.354 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.105 7.625 5.822 1.00 0.00 H new ATOM 275 N CYS A 20 2.501 7.782 9.368 1.00 0.00 N ATOM 276 CA CYS A 20 1.408 8.419 10.085 1.00 0.00 C ATOM 277 C CYS A 20 1.588 9.931 9.971 1.00 0.00 C ATOM 278 O CYS A 20 1.678 10.640 10.965 1.00 0.00 O ATOM 279 CB CYS A 20 1.289 7.860 11.506 1.00 0.00 C ATOM 280 SG CYS A 20 0.067 6.529 11.594 1.00 0.00 S ATOM 0 H CYS A 20 3.271 7.461 9.955 1.00 0.00 H new ATOM 0 HA CYS A 20 0.438 8.190 9.644 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.259 7.487 11.834 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.007 8.660 12.191 1.00 0.00 H new ATOM 0 HG CYS A 20 -0.001 6.082 12.813 1.00 0.00 H new ATOM 285 N ASP A 21 1.627 10.405 8.721 1.00 0.00 N ATOM 286 CA ASP A 21 1.686 11.806 8.345 1.00 0.00 C ATOM 287 C ASP A 21 0.246 12.324 8.363 1.00 0.00 C ATOM 288 O ASP A 21 -0.368 12.381 9.425 1.00 0.00 O ATOM 289 CB ASP A 21 2.403 11.919 6.987 1.00 0.00 C ATOM 290 CG ASP A 21 2.463 13.354 6.477 1.00 0.00 C ATOM 291 OD1 ASP A 21 3.264 14.133 7.035 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.683 13.643 5.544 1.00 0.00 O ATOM 0 H ASP A 21 1.617 9.785 7.911 1.00 0.00 H new ATOM 0 HA ASP A 21 2.264 12.426 9.030 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.416 11.527 7.081 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.888 11.298 6.255 1.00 0.00 H new ATOM 297 N LYS A 22 -0.355 12.634 7.213 1.00 0.00 N ATOM 298 CA LYS A 22 -1.730 13.112 7.163 1.00 0.00 C ATOM 299 C LYS A 22 -2.734 11.950 7.184 1.00 0.00 C ATOM 300 O LYS A 22 -3.614 11.841 6.329 1.00 0.00 O ATOM 301 CB LYS A 22 -1.878 14.130 6.024 1.00 0.00 C ATOM 302 CG LYS A 22 -1.690 13.580 4.605 1.00 0.00 C ATOM 303 CD LYS A 22 -1.178 14.676 3.657 1.00 0.00 C ATOM 304 CE LYS A 22 -1.988 15.980 3.727 1.00 0.00 C ATOM 305 NZ LYS A 22 -1.496 16.955 2.740 1.00 0.00 N ATOM 0 H LYS A 22 0.096 12.561 6.301 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.983 13.662 8.069 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.869 14.579 6.090 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.155 14.930 6.181 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.984 12.750 4.623 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.636 13.186 4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.136 14.892 3.895 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.200 14.299 2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.041 15.769 3.543 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.918 16.403 4.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.885 17.895 2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.457 16.993 2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.797 16.667 1.787 1.00 0.00 H new ATOM 319 N LYS A 23 -2.605 11.075 8.185 1.00 0.00 N ATOM 320 CA LYS A 23 -3.609 10.057 8.475 1.00 0.00 C ATOM 321 C LYS A 23 -4.836 10.766 9.076 1.00 0.00 C ATOM 322 O LYS A 23 -4.744 11.947 9.414 1.00 0.00 O ATOM 323 CB LYS A 23 -3.046 8.970 9.410 1.00 0.00 C ATOM 324 CG LYS A 23 -2.892 9.336 10.899 1.00 0.00 C ATOM 325 CD LYS A 23 -1.906 10.480 11.139 1.00 0.00 C ATOM 326 CE LYS A 23 -1.457 10.548 12.600 1.00 0.00 C ATOM 327 NZ LYS A 23 -0.350 11.502 12.780 1.00 0.00 N ATOM 0 H LYS A 23 -1.802 11.055 8.814 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.902 9.539 7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.694 8.096 9.342 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.068 8.672 9.032 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.866 9.614 11.301 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.559 8.456 11.450 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.035 10.349 10.497 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.371 11.425 10.857 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.298 10.843 13.227 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.143 9.558 12.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.002 11.450 13.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.422 11.265 12.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.687 12.466 12.583 1.00 0.00 H new ATOM 341 N CYS A 24 -5.975 10.083 9.258 1.00 0.00 N ATOM 342 CA CYS A 24 -7.172 10.705 9.845 1.00 0.00 C ATOM 343 C CYS A 24 -7.052 10.935 11.367 1.00 0.00 C ATOM 344 O CYS A 24 -7.882 10.473 12.146 1.00 0.00 O ATOM 345 CB CYS A 24 -8.447 9.921 9.466 1.00 0.00 C ATOM 346 SG CYS A 24 -9.556 10.711 8.277 1.00 0.00 S ATOM 0 H CYS A 24 -6.093 9.101 9.008 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.256 11.701 9.410 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.146 8.955 9.062 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.010 9.723 10.378 1.00 0.00 H new ATOM 351 N LYS A 25 -6.041 11.696 11.799 1.00 0.00 N ATOM 352 CA LYS A 25 -5.851 12.223 13.150 1.00 0.00 C ATOM 353 C LYS A 25 -5.557 11.163 14.218 1.00 0.00 C ATOM 354 O LYS A 25 -4.500 11.195 14.844 1.00 0.00 O ATOM 355 CB LYS A 25 -7.032 13.125 13.554 1.00 0.00 C ATOM 356 CG LYS A 25 -7.456 14.133 12.473 1.00 0.00 C ATOM 357 CD LYS A 25 -6.277 14.983 11.982 1.00 0.00 C ATOM 358 CE LYS A 25 -6.714 16.017 10.939 1.00 0.00 C ATOM 359 NZ LYS A 25 -7.669 16.997 11.486 1.00 0.00 N ATOM 0 H LYS A 25 -5.287 11.977 11.173 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.942 12.823 13.105 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.886 12.496 13.803 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.764 13.671 14.459 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.892 13.597 11.630 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.232 14.786 12.872 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.819 15.493 12.830 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.515 14.333 11.552 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.836 16.541 10.561 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.169 15.504 10.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.792 17.777 10.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.586 16.534 11.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.305 17.372 12.385 1.00 0.00 H new ATOM 615 N VAL A 43 4.745 0.994 7.072 1.00 0.00 N ATOM 616 CA VAL A 43 4.837 1.445 5.683 1.00 0.00 C ATOM 617 C VAL A 43 3.625 1.014 4.843 1.00 0.00 C ATOM 618 O VAL A 43 3.534 -0.121 4.379 1.00 0.00 O ATOM 619 CB VAL A 43 6.205 1.068 5.050 1.00 0.00 C ATOM 620 CG1 VAL A 43 7.361 1.499 5.967 1.00 0.00 C ATOM 621 CG2 VAL A 43 6.396 -0.433 4.780 1.00 0.00 C ATOM 0 HA VAL A 43 4.799 2.534 5.689 1.00 0.00 H new ATOM 0 HB VAL A 43 6.210 1.592 4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.311 1.227 5.507 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.325 2.578 6.115 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.267 0.998 6.930 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.378 -0.601 4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.321 -0.984 5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.625 -0.780 4.092 1.00 0.00 H new ATOM 631 N ARG A 44 2.674 1.926 4.637 1.00 0.00 N ATOM 632 CA ARG A 44 1.402 1.658 3.979 1.00 0.00 C ATOM 633 C ARG A 44 1.605 1.764 2.461 1.00 0.00 C ATOM 634 O ARG A 44 0.875 2.471 1.773 1.00 0.00 O ATOM 635 CB ARG A 44 0.347 2.619 4.562 1.00 0.00 C ATOM 636 CG ARG A 44 -1.072 2.030 4.582 1.00 0.00 C ATOM 637 CD ARG A 44 -2.048 2.936 5.352 1.00 0.00 C ATOM 638 NE ARG A 44 -1.650 3.082 6.760 1.00 0.00 N ATOM 639 CZ ARG A 44 -2.349 3.707 7.717 1.00 0.00 C ATOM 640 NH1 ARG A 44 -3.554 4.234 7.468 1.00 0.00 N ATOM 641 NH2 ARG A 44 -1.818 3.811 8.939 1.00 0.00 N ATOM 0 H ARG A 44 2.774 2.897 4.933 1.00 0.00 H new ATOM 0 HA ARG A 44 1.033 0.649 4.162 1.00 0.00 H new ATOM 0 HB2 ARG A 44 0.635 2.889 5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.342 3.539 3.977 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.426 1.898 3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.051 1.042 5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.085 3.918 4.879 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.053 2.518 5.298 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.758 2.669 7.034 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.958 4.164 6.534 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.068 4.705 8.212 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -0.896 3.418 9.130 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.335 4.283 9.681 1.00 0.00 H new ATOM 655 N VAL A 45 2.638 1.058 1.978 1.00 0.00 N ATOM 656 CA VAL A 45 3.139 0.969 0.611 1.00 0.00 C ATOM 657 C VAL A 45 2.699 2.119 -0.302 1.00 0.00 C ATOM 658 O VAL A 45 1.951 1.937 -1.259 1.00 0.00 O ATOM 659 CB VAL A 45 2.874 -0.440 0.048 1.00 0.00 C ATOM 660 CG1 VAL A 45 3.760 -1.455 0.787 1.00 0.00 C ATOM 661 CG2 VAL A 45 1.404 -0.866 0.172 1.00 0.00 C ATOM 0 H VAL A 45 3.196 0.478 2.605 1.00 0.00 H new ATOM 0 HA VAL A 45 4.220 1.108 0.643 1.00 0.00 H new ATOM 0 HB VAL A 45 3.113 -0.413 -1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.576 -2.454 0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.809 -1.195 0.643 1.00 0.00 H new ATOM 0 HG13 VAL A 45 3.525 -1.437 1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 45 1.279 -1.867 -0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 45 1.113 -0.868 1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.775 -0.166 -0.377 1.00 0.00 H new ATOM 671 N CYS A 46 3.226 3.313 -0.022 1.00 0.00 N ATOM 672 CA CYS A 46 3.003 4.497 -0.839 1.00 0.00 C ATOM 673 C CYS A 46 3.858 4.410 -2.090 1.00 0.00 C ATOM 674 O CYS A 46 3.377 4.616 -3.197 1.00 0.00 O ATOM 675 CB CYS A 46 3.384 5.732 -0.030 1.00 0.00 C ATOM 676 SG CYS A 46 3.431 7.339 -0.855 1.00 0.00 S ATOM 0 H CYS A 46 3.824 3.482 0.787 1.00 0.00 H new ATOM 0 HA CYS A 46 1.954 4.563 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.684 5.809 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.370 5.553 0.399 1.00 0.00 H new ATOM 681 N HIS A 47 5.135 4.080 -1.901 1.00 0.00 N ATOM 682 CA HIS A 47 6.153 4.156 -2.929 1.00 0.00 C ATOM 683 C HIS A 47 6.287 5.592 -3.428 1.00 0.00 C ATOM 684 O HIS A 47 5.798 6.541 -2.814 1.00 0.00 O ATOM 685 CB HIS A 47 5.945 3.065 -3.993 1.00 0.00 C ATOM 686 CG HIS A 47 6.186 1.727 -3.356 1.00 0.00 C ATOM 687 ND1 HIS A 47 7.412 1.365 -2.850 1.00 0.00 N ATOM 688 CD2 HIS A 47 5.238 1.004 -2.681 1.00 0.00 C ATOM 689 CE1 HIS A 47 7.205 0.475 -1.873 1.00 0.00 C ATOM 690 NE2 HIS A 47 5.896 0.211 -1.735 1.00 0.00 N ATOM 0 H HIS A 47 5.491 3.746 -1.006 1.00 0.00 H new ATOM 0 HA HIS A 47 7.137 3.921 -2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.933 3.116 -4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.629 3.215 -4.829 1.00 0.00 H new ATOM 0 HD1 HIS A 47 8.318 1.713 -3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.172 1.040 -2.849 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.986 0.029 -1.275 1.00 0.00 H new ATOM 698 N GLN A 48 7.054 5.767 -4.493 1.00 0.00 N ATOM 699 CA GLN A 48 7.329 7.036 -5.129 1.00 0.00 C ATOM 700 C GLN A 48 6.054 7.507 -5.847 1.00 0.00 C ATOM 701 O GLN A 48 5.963 7.494 -7.074 1.00 0.00 O ATOM 702 CB GLN A 48 8.560 6.857 -6.025 1.00 0.00 C ATOM 703 CG GLN A 48 9.728 6.274 -5.200 1.00 0.00 C ATOM 704 CD GLN A 48 11.023 6.229 -6.006 1.00 0.00 C ATOM 705 OE1 GLN A 48 11.605 5.166 -6.190 1.00 0.00 O ATOM 706 NE2 GLN A 48 11.488 7.376 -6.491 1.00 0.00 N ATOM 0 H GLN A 48 7.522 4.988 -4.956 1.00 0.00 H new ATOM 0 HA GLN A 48 7.579 7.829 -4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.323 6.193 -6.856 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.850 7.815 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.878 6.878 -4.305 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.472 5.268 -4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.981 8.245 -6.321 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.352 7.388 -7.033 1.00 0.00 H new ATOM 715 N ASP A 49 5.049 7.866 -5.043 1.00 0.00 N ATOM 716 CA ASP A 49 3.674 8.107 -5.448 1.00 0.00 C ATOM 717 C ASP A 49 3.162 9.491 -5.026 1.00 0.00 C ATOM 718 O ASP A 49 3.598 10.504 -5.570 1.00 0.00 O ATOM 719 CB ASP A 49 2.877 6.938 -4.845 1.00 0.00 C ATOM 720 CG ASP A 49 1.396 6.872 -5.212 1.00 0.00 C ATOM 721 OD1 ASP A 49 0.935 7.773 -5.942 1.00 0.00 O ATOM 722 OD2 ASP A 49 0.744 5.909 -4.750 1.00 0.00 O ATOM 0 H ASP A 49 5.187 8.002 -4.041 1.00 0.00 H new ATOM 0 HA ASP A 49 3.566 8.135 -6.532 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.349 6.006 -5.155 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.959 6.991 -3.759 1.00 0.00 H new ATOM 727 N CYS A 50 2.219 9.550 -4.081 1.00 0.00 N ATOM 728 CA CYS A 50 1.485 10.756 -3.751 1.00 0.00 C ATOM 729 C CYS A 50 1.050 10.703 -2.292 1.00 0.00 C ATOM 730 O CYS A 50 1.060 9.633 -1.686 1.00 0.00 O ATOM 731 CB CYS A 50 0.233 10.862 -4.640 1.00 0.00 C ATOM 732 SG CYS A 50 0.478 11.436 -6.334 1.00 0.00 S ATOM 0 H CYS A 50 1.946 8.743 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 50 2.128 11.621 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.239 9.880 -4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.473 11.535 -4.153 1.00 0.00 H new ATOM 737 N VAL A 51 0.642 11.855 -1.756 1.00 0.00 N ATOM 738 CA VAL A 51 -0.008 11.983 -0.457 1.00 0.00 C ATOM 739 C VAL A 51 -1.247 12.859 -0.638 1.00 0.00 C ATOM 740 O VAL A 51 -1.374 13.532 -1.661 1.00 0.00 O ATOM 741 CB VAL A 51 0.958 12.559 0.595 1.00 0.00 C ATOM 742 CG1 VAL A 51 2.094 11.571 0.876 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.531 13.922 0.181 1.00 0.00 C ATOM 0 H VAL A 51 0.760 12.750 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.307 11.003 -0.085 1.00 0.00 H new ATOM 0 HB VAL A 51 0.380 12.715 1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.768 11.994 1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.678 10.636 1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.646 11.380 -0.044 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.206 14.284 0.957 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.078 13.817 -0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.716 14.634 0.048 1.00 0.00 H new ATOM 753 N CYS A 52 -2.172 12.829 0.327 1.00 0.00 N ATOM 754 CA CYS A 52 -3.441 13.543 0.234 1.00 0.00 C ATOM 755 C CYS A 52 -3.235 15.027 -0.054 1.00 0.00 C ATOM 756 O CYS A 52 -2.256 15.618 0.401 1.00 0.00 O ATOM 757 CB CYS A 52 -4.241 13.425 1.535 1.00 0.00 C ATOM 758 SG CYS A 52 -4.606 11.776 2.160 1.00 0.00 S ATOM 0 H CYS A 52 -2.057 12.306 1.195 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.989 13.082 -0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.696 13.963 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.188 13.945 1.392 1.00 0.00 H new ATOM 763 N GLU A 53 -4.178 15.647 -0.767 1.00 0.00 N ATOM 764 CA GLU A 53 -4.186 17.098 -0.905 1.00 0.00 C ATOM 765 C GLU A 53 -4.387 17.757 0.468 1.00 0.00 C ATOM 766 O GLU A 53 -4.976 17.168 1.377 1.00 0.00 O ATOM 767 CB GLU A 53 -5.288 17.527 -1.878 1.00 0.00 C ATOM 768 CG GLU A 53 -5.010 17.028 -3.302 1.00 0.00 C ATOM 769 CD GLU A 53 -6.202 17.241 -4.232 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.865 18.290 -4.076 1.00 0.00 O ATOM 771 OE2 GLU A 53 -6.424 16.351 -5.081 1.00 0.00 O ATOM 0 H GLU A 53 -4.937 15.169 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.226 17.423 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.247 17.138 -1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.368 18.614 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.141 17.548 -3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.761 15.967 -3.271 1.00 0.00 H new ATOM 778 N GLU A 54 -3.910 18.994 0.616 1.00 0.00 N ATOM 779 CA GLU A 54 -4.042 19.749 1.853 1.00 0.00 C ATOM 780 C GLU A 54 -5.511 19.813 2.284 1.00 0.00 C ATOM 781 O GLU A 54 -6.378 20.141 1.477 1.00 0.00 O ATOM 782 CB GLU A 54 -3.459 21.160 1.682 1.00 0.00 C ATOM 783 CG GLU A 54 -2.004 21.168 1.183 1.00 0.00 C ATOM 784 CD GLU A 54 -1.080 20.303 2.035 1.00 0.00 C ATOM 785 OE1 GLU A 54 -1.158 20.434 3.276 1.00 0.00 O ATOM 786 OE2 GLU A 54 -0.324 19.513 1.431 1.00 0.00 O ATOM 0 H GLU A 54 -3.421 19.498 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.479 19.241 2.636 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.078 21.717 0.979 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.510 21.683 2.637 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.977 20.814 0.152 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.632 22.193 1.178 1.00 0.00 H new ATOM 793 N GLY A 55 -5.787 19.476 3.547 1.00 0.00 N ATOM 794 CA GLY A 55 -7.136 19.452 4.096 1.00 0.00 C ATOM 795 C GLY A 55 -7.774 18.063 4.029 1.00 0.00 C ATOM 796 O GLY A 55 -8.749 17.812 4.739 1.00 0.00 O ATOM 0 H GLY A 55 -5.069 19.210 4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.108 19.785 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.759 20.161 3.550 1.00 0.00 H new ATOM 800 N PHE A 56 -7.229 17.161 3.205 1.00 0.00 N ATOM 801 CA PHE A 56 -7.683 15.784 3.094 1.00 0.00 C ATOM 802 C PHE A 56 -6.726 14.896 3.887 1.00 0.00 C ATOM 803 O PHE A 56 -5.541 15.207 4.000 1.00 0.00 O ATOM 804 CB PHE A 56 -7.748 15.370 1.621 1.00 0.00 C ATOM 805 CG PHE A 56 -8.725 16.165 0.776 1.00 0.00 C ATOM 806 CD1 PHE A 56 -8.391 17.463 0.341 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.911 15.564 0.318 1.00 0.00 C ATOM 808 CE1 PHE A 56 -9.243 18.158 -0.531 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.766 16.261 -0.553 1.00 0.00 C ATOM 810 CZ PHE A 56 -10.435 17.560 -0.974 1.00 0.00 C ATOM 0 H PHE A 56 -6.446 17.379 2.588 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.687 15.677 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.753 15.467 1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.018 14.315 1.567 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.476 17.925 0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -10.166 14.564 0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.983 19.153 -0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.678 15.798 -0.899 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.096 18.098 -1.637 1.00 0.00 H new ATOM 820 N TYR A 57 -7.248 13.812 4.460 1.00 0.00 N ATOM 821 CA TYR A 57 -6.541 12.943 5.382 1.00 0.00 C ATOM 822 C TYR A 57 -6.911 11.495 5.090 1.00 0.00 C ATOM 823 O TYR A 57 -8.019 11.219 4.631 1.00 0.00 O ATOM 824 CB TYR A 57 -6.946 13.295 6.814 1.00 0.00 C ATOM 825 CG TYR A 57 -6.588 14.705 7.223 1.00 0.00 C ATOM 826 CD1 TYR A 57 -5.275 14.989 7.632 1.00 0.00 C ATOM 827 CD2 TYR A 57 -7.520 15.747 7.074 1.00 0.00 C ATOM 828 CE1 TYR A 57 -4.885 16.319 7.867 1.00 0.00 C ATOM 829 CE2 TYR A 57 -7.138 17.074 7.335 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.812 17.362 7.702 1.00 0.00 C ATOM 831 OH TYR A 57 -5.430 18.648 7.930 1.00 0.00 O ATOM 0 H TYR A 57 -8.207 13.510 4.285 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.465 13.075 5.264 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.022 13.158 6.921 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.467 12.596 7.499 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.565 14.186 7.766 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -8.529 15.528 6.759 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -3.873 16.539 8.174 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -7.862 17.871 7.254 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.188 19.248 7.770 1.00 0.00 H new ATOM 841 N ARG A 58 -5.987 10.567 5.342 1.00 0.00 N ATOM 842 CA ARG A 58 -6.224 9.166 5.032 1.00 0.00 C ATOM 843 C ARG A 58 -7.190 8.553 6.039 1.00 0.00 C ATOM 844 O ARG A 58 -6.796 8.248 7.166 1.00 0.00 O ATOM 845 CB ARG A 58 -4.925 8.359 4.999 1.00 0.00 C ATOM 846 CG ARG A 58 -3.862 9.054 4.150 1.00 0.00 C ATOM 847 CD ARG A 58 -2.671 8.142 3.886 1.00 0.00 C ATOM 848 NE ARG A 58 -2.296 7.355 5.068 1.00 0.00 N ATOM 849 CZ ARG A 58 -1.231 7.575 5.845 1.00 0.00 C ATOM 850 NH1 ARG A 58 -0.483 8.671 5.701 1.00 0.00 N ATOM 851 NH2 ARG A 58 -0.889 6.673 6.768 1.00 0.00 N ATOM 0 H ARG A 58 -5.076 10.763 5.757 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.666 9.127 4.036 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.552 8.224 6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.122 7.365 4.597 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -4.300 9.366 3.202 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.524 9.958 4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.909 7.467 3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.819 8.744 3.568 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.901 6.573 5.318 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.720 9.360 4.987 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.326 8.819 6.305 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.439 5.821 6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.077 6.836 7.364 1.00 0.00 H new ATOM 865 N ASN A 59 -8.438 8.335 5.620 1.00 0.00 N ATOM 866 CA ASN A 59 -9.395 7.558 6.397 1.00 0.00 C ATOM 867 C ASN A 59 -9.033 6.070 6.347 1.00 0.00 C ATOM 868 O ASN A 59 -9.360 5.322 7.264 1.00 0.00 O ATOM 869 CB ASN A 59 -10.822 7.820 5.908 1.00 0.00 C ATOM 870 CG ASN A 59 -11.807 6.974 6.702 1.00 0.00 C ATOM 871 OD1 ASN A 59 -12.003 7.196 7.891 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.387 5.954 6.077 1.00 0.00 N ATOM 0 H ASN A 59 -8.808 8.691 4.739 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.349 7.872 7.440 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -11.065 8.877 6.019 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.901 7.585 4.847 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.014 5.332 6.588 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.205 5.793 5.086 1.00 0.00 H new ATOM 879 N LYS A 60 -8.353 5.645 5.276 1.00 0.00 N ATOM 880 CA LYS A 60 -7.741 4.327 5.153 1.00 0.00 C ATOM 881 C LYS A 60 -6.299 4.501 4.681 1.00 0.00 C ATOM 882 O LYS A 60 -5.348 4.203 5.404 1.00 0.00 O ATOM 883 CB LYS A 60 -8.523 3.449 4.164 1.00 0.00 C ATOM 884 CG LYS A 60 -9.925 3.040 4.636 1.00 0.00 C ATOM 885 CD LYS A 60 -9.867 1.965 5.728 1.00 0.00 C ATOM 886 CE LYS A 60 -11.271 1.423 6.019 1.00 0.00 C ATOM 887 NZ LYS A 60 -11.246 0.413 7.093 1.00 0.00 N ATOM 0 H LYS A 60 -8.212 6.228 4.451 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.758 3.829 6.122 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.615 3.984 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.944 2.547 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.451 3.916 5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.499 2.666 3.788 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.214 1.151 5.412 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.436 2.384 6.637 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.928 2.245 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.688 0.983 5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.211 0.066 7.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.638 -0.382 6.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.871 0.841 7.963 1.00 0.00 H new ATOM 901 N ASP A 61 -6.147 4.968 3.440 1.00 0.00 N ATOM 902 CA ASP A 61 -4.869 5.036 2.753 1.00 0.00 C ATOM 903 C ASP A 61 -5.032 5.927 1.524 1.00 0.00 C ATOM 904 O ASP A 61 -4.842 7.135 1.595 1.00 0.00 O ATOM 905 CB ASP A 61 -4.422 3.618 2.376 1.00 0.00 C ATOM 906 CG ASP A 61 -3.131 3.648 1.564 1.00 0.00 C ATOM 907 OD1 ASP A 61 -2.148 4.209 2.091 1.00 0.00 O ATOM 908 OD2 ASP A 61 -3.169 3.143 0.421 1.00 0.00 O ATOM 0 H ASP A 61 -6.926 5.314 2.880 1.00 0.00 H new ATOM 0 HA ASP A 61 -4.099 5.466 3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -4.273 3.028 3.280 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.206 3.127 1.800 1.00 0.00 H new ATOM 913 N ASP A 62 -5.448 5.333 0.405 1.00 0.00 N ATOM 914 CA ASP A 62 -5.830 6.067 -0.791 1.00 0.00 C ATOM 915 C ASP A 62 -7.073 6.905 -0.501 1.00 0.00 C ATOM 916 O ASP A 62 -7.281 7.939 -1.129 1.00 0.00 O ATOM 917 CB ASP A 62 -6.089 5.094 -1.950 1.00 0.00 C ATOM 918 CG ASP A 62 -7.341 4.249 -1.723 1.00 0.00 C ATOM 919 OD1 ASP A 62 -7.384 3.579 -0.667 1.00 0.00 O ATOM 920 OD2 ASP A 62 -8.238 4.310 -2.590 1.00 0.00 O ATOM 0 H ASP A 62 -5.528 4.321 0.307 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.017 6.733 -1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.195 5.656 -2.878 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.227 4.438 -2.072 1.00 0.00 H new ATOM 925 N LYS A 63 -7.903 6.445 0.445 1.00 0.00 N ATOM 926 CA LYS A 63 -9.111 7.130 0.870 1.00 0.00 C ATOM 927 C LYS A 63 -8.769 8.431 1.610 1.00 0.00 C ATOM 928 O LYS A 63 -8.892 8.514 2.834 1.00 0.00 O ATOM 929 CB LYS A 63 -9.998 6.200 1.711 1.00 0.00 C ATOM 930 CG LYS A 63 -10.320 4.852 1.042 1.00 0.00 C ATOM 931 CD LYS A 63 -10.923 4.959 -0.365 1.00 0.00 C ATOM 932 CE LYS A 63 -12.239 5.748 -0.387 1.00 0.00 C ATOM 933 NZ LYS A 63 -12.824 5.758 -1.738 1.00 0.00 N ATOM 0 H LYS A 63 -7.742 5.568 0.940 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.684 7.406 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -9.504 6.010 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -10.933 6.714 1.934 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.405 4.263 0.986 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.014 4.303 1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.204 5.441 -1.028 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.098 3.957 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.945 5.305 0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.060 6.771 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.667 6.367 -1.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.125 6.124 -2.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.093 4.790 -2.007 1.00 0.00 H new ATOM 947 N CYS A 64 -8.334 9.435 0.849 1.00 0.00 N ATOM 948 CA CYS A 64 -8.014 10.776 1.303 1.00 0.00 C ATOM 949 C CYS A 64 -9.300 11.588 1.341 1.00 0.00 C ATOM 950 O CYS A 64 -9.813 11.977 0.294 1.00 0.00 O ATOM 951 CB CYS A 64 -7.016 11.413 0.338 1.00 0.00 C ATOM 952 SG CYS A 64 -5.334 10.783 0.491 1.00 0.00 S ATOM 0 H CYS A 64 -8.190 9.322 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.568 10.747 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.361 11.251 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.005 12.490 0.503 1.00 0.00 H new ATOM 957 N VAL A 65 -9.828 11.838 2.537 1.00 0.00 N ATOM 958 CA VAL A 65 -11.097 12.519 2.745 1.00 0.00 C ATOM 959 C VAL A 65 -10.920 13.555 3.852 1.00 0.00 C ATOM 960 O VAL A 65 -9.992 13.464 4.652 1.00 0.00 O ATOM 961 CB VAL A 65 -12.205 11.499 3.051 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.590 10.715 1.790 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.785 10.508 4.140 1.00 0.00 C ATOM 0 H VAL A 65 -9.372 11.565 3.407 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.406 13.043 1.841 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.063 12.069 3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.376 9.999 2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.951 11.406 1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.717 10.182 1.413 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.597 9.805 4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.900 9.962 3.813 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.558 11.050 5.058 1.00 0.00 H new ATOM 973 N SER A 66 -11.762 14.586 3.858 1.00 0.00 N ATOM 974 CA SER A 66 -11.613 15.737 4.727 1.00 0.00 C ATOM 975 C SER A 66 -11.573 15.365 6.210 1.00 0.00 C ATOM 976 O SER A 66 -12.136 14.347 6.613 1.00 0.00 O ATOM 977 CB SER A 66 -12.801 16.657 4.462 1.00 0.00 C ATOM 978 OG SER A 66 -13.043 16.709 3.067 1.00 0.00 O ATOM 0 H SER A 66 -12.577 14.640 3.248 1.00 0.00 H new ATOM 0 HA SER A 66 -10.661 16.220 4.508 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.685 16.290 4.984 1.00 0.00 H new ATOM 0 HB3 SER A 66 -12.596 17.656 4.846 1.00 0.00 H new ATOM 0 HG SER A 66 -13.806 17.297 2.889 1.00 0.00 H new ATOM 984 N ALA A 67 -11.004 16.254 7.032 1.00 0.00 N ATOM 985 CA ALA A 67 -11.070 16.162 8.491 1.00 0.00 C ATOM 986 C ALA A 67 -12.494 15.832 8.947 1.00 0.00 C ATOM 987 O ALA A 67 -12.704 15.009 9.831 1.00 0.00 O ATOM 988 CB ALA A 67 -10.601 17.476 9.118 1.00 0.00 C ATOM 0 H ALA A 67 -10.481 17.064 6.698 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.412 15.358 8.820 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.653 17.400 10.204 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -9.573 17.676 8.817 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -11.243 18.290 8.780 1.00 0.00 H new ATOM 994 N GLU A 68 -13.473 16.461 8.297 1.00 0.00 N ATOM 995 CA GLU A 68 -14.895 16.228 8.492 1.00 0.00 C ATOM 996 C GLU A 68 -15.236 14.730 8.530 1.00 0.00 C ATOM 997 O GLU A 68 -15.982 14.288 9.399 1.00 0.00 O ATOM 998 CB GLU A 68 -15.682 16.937 7.379 1.00 0.00 C ATOM 999 CG GLU A 68 -15.239 18.395 7.170 1.00 0.00 C ATOM 1000 CD GLU A 68 -16.161 19.105 6.185 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -15.898 18.965 4.971 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -17.112 19.761 6.662 1.00 0.00 O ATOM 0 H GLU A 68 -13.284 17.175 7.593 1.00 0.00 H new ATOM 0 HA GLU A 68 -15.178 16.638 9.461 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -15.558 16.387 6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -16.744 16.916 7.622 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -15.244 18.922 8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -14.215 18.419 6.798 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.693 13.947 7.593 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.926 12.510 7.542 1.00 0.00 C ATOM 1011 C ASP A 69 -14.281 11.831 8.749 1.00 0.00 C ATOM 1012 O ASP A 69 -14.903 10.992 9.398 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.383 11.923 6.238 1.00 0.00 C ATOM 1014 CG ASP A 69 -14.632 10.419 6.185 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -15.710 10.040 5.678 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -13.740 9.678 6.653 1.00 0.00 O ATOM 0 H ASP A 69 -14.083 14.295 6.853 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.000 12.329 7.573 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.862 12.407 5.387 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.315 12.124 6.159 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.044 12.216 9.073 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.359 11.706 10.257 1.00 0.00 C ATOM 1023 C CYS A 70 -13.262 11.892 11.483 1.00 0.00 C ATOM 1024 O CYS A 70 -13.535 10.947 12.222 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.009 12.408 10.472 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.893 12.609 9.062 1.00 0.00 S ATOM 0 H CYS A 70 -12.497 12.882 8.528 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.154 10.646 10.111 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -11.214 13.400 10.874 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.470 11.857 11.243 1.00 0.00 H new ATOM 1031 N GLU A 71 -13.782 13.113 11.648 1.00 0.00 N ATOM 1032 CA GLU A 71 -14.695 13.489 12.722 1.00 0.00 C ATOM 1033 C GLU A 71 -16.050 12.781 12.646 1.00 0.00 C ATOM 1034 O GLU A 71 -16.814 12.851 13.606 1.00 0.00 O ATOM 1035 CB GLU A 71 -14.931 15.005 12.706 1.00 0.00 C ATOM 1036 CG GLU A 71 -13.658 15.824 12.938 1.00 0.00 C ATOM 1037 CD GLU A 71 -13.093 15.633 14.342 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -13.576 16.343 15.249 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -12.196 14.773 14.484 1.00 0.00 O ATOM 0 H GLU A 71 -13.570 13.886 11.017 1.00 0.00 H new ATOM 0 HA GLU A 71 -14.214 13.177 13.649 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -15.365 15.287 11.747 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -15.662 15.259 13.474 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -12.905 15.537 12.204 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -13.874 16.880 12.776 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.382 12.138 11.526 1.00 0.00 N ATOM 1047 CA LEU A 72 -17.642 11.455 11.353 1.00 0.00 C ATOM 1048 C LEU A 72 -17.437 9.996 11.759 1.00 0.00 C ATOM 1049 O LEU A 72 -18.239 9.438 12.505 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.077 11.647 9.897 1.00 0.00 C ATOM 1051 CG LEU A 72 -19.351 10.888 9.548 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -20.533 11.338 10.411 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.662 11.121 8.066 1.00 0.00 C ATOM 0 H LEU A 72 -15.770 12.083 10.712 1.00 0.00 H new ATOM 0 HA LEU A 72 -18.443 11.849 11.979 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -18.231 12.709 9.707 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -17.273 11.318 9.238 1.00 0.00 H new ATOM 0 HG LEU A 72 -19.195 9.827 9.744 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -21.423 10.774 10.132 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -20.305 11.160 11.462 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.714 12.401 10.254 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.572 10.585 7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -19.802 12.187 7.887 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -18.833 10.757 7.459 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.332 9.392 11.307 1.00 0.00 N ATOM 1066 CA ASP A 73 -15.901 8.086 11.785 1.00 0.00 C ATOM 1067 C ASP A 73 -15.730 8.104 13.309 1.00 0.00 C ATOM 1068 O ASP A 73 -16.179 7.179 13.979 1.00 0.00 O ATOM 1069 CB ASP A 73 -14.593 7.685 11.097 1.00 0.00 C ATOM 1070 CG ASP A 73 -14.072 6.361 11.645 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -13.383 6.410 12.689 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -14.381 5.323 11.022 1.00 0.00 O ATOM 0 H ASP A 73 -15.717 9.798 10.602 1.00 0.00 H new ATOM 0 HA ASP A 73 -16.665 7.348 11.539 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -14.754 7.600 10.022 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -13.845 8.464 11.246 1.00 0.00 H new