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 59 ASN : amide:sc= 1.15 K(o=2.3,f=-3.2!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -152:sc= 1.11 (180deg=0.464) USER MOD Set 2.1: A 17 SER OG : rot 180:sc=-0.00436 USER MOD Set 2.2: A 47 HIS : no HD1:sc= -0.234 K(o=-0.24,f=-1.4) USER MOD Set 3.1: A 12 TYR OH : rot -164:sc= 1.62 USER MOD Set 3.2: A 14 SER OG : rot 180:sc= 1.04 USER MOD Set 3.3: A 48 GLN : amide:sc= 0.505 K(o=3.2,f=2.1) USER MOD Single : A 9 ASN : amide:sc= 1.29 K(o=1.3,f=-0.48) USER MOD Single : A 11 LYS NZ :NH3+ -172:sc=-0.00816 (180deg=-0.0696) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0091) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.0822 USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0.227 (180deg=0.226) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0.913 (180deg=0.853) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= -0.0139 (180deg=-0.155) USER MOD Single : A 66 SER OG : rot -44:sc= 0.176 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -0.547 6.983 -8.078 1.00 0.00 N ATOM 84 CA CYS A 6 -1.347 7.745 -7.134 1.00 0.00 C ATOM 85 C CYS A 6 -2.640 6.977 -6.874 1.00 0.00 C ATOM 86 O CYS A 6 -3.133 6.320 -7.788 1.00 0.00 O ATOM 87 CB CYS A 6 -1.648 9.112 -7.765 1.00 0.00 C ATOM 88 SG CYS A 6 -1.662 10.503 -6.634 1.00 0.00 S ATOM 0 HA CYS A 6 -0.824 7.891 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.907 9.305 -8.540 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.619 9.058 -8.258 1.00 0.00 H new ATOM 93 N GLY A 7 -3.171 7.018 -5.647 1.00 0.00 N ATOM 94 CA GLY A 7 -4.347 6.246 -5.268 1.00 0.00 C ATOM 95 C GLY A 7 -5.632 7.018 -5.556 1.00 0.00 C ATOM 96 O GLY A 7 -6.065 7.093 -6.702 1.00 0.00 O ATOM 0 H GLY A 7 -2.793 7.590 -4.892 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.357 5.302 -5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.297 6.000 -4.207 1.00 0.00 H new ATOM 100 N GLU A 8 -6.265 7.558 -4.510 1.00 0.00 N ATOM 101 CA GLU A 8 -7.543 8.248 -4.621 1.00 0.00 C ATOM 102 C GLU A 8 -7.299 9.755 -4.810 1.00 0.00 C ATOM 103 O GLU A 8 -6.499 10.145 -5.656 1.00 0.00 O ATOM 104 CB GLU A 8 -8.385 7.901 -3.386 1.00 0.00 C ATOM 105 CG GLU A 8 -9.875 8.247 -3.573 1.00 0.00 C ATOM 106 CD GLU A 8 -10.488 8.861 -2.318 1.00 0.00 C ATOM 107 OE1 GLU A 8 -9.835 9.776 -1.766 1.00 0.00 O ATOM 108 OE2 GLU A 8 -11.601 8.430 -1.951 1.00 0.00 O ATOM 0 H GLU A 8 -5.898 7.526 -3.559 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.106 7.925 -5.497 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.286 6.837 -3.170 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.996 8.439 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.983 8.943 -4.405 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.425 7.344 -3.839 1.00 0.00 H new ATOM 115 N ASN A 9 -7.968 10.605 -4.020 1.00 0.00 N ATOM 116 CA ASN A 9 -7.839 12.062 -4.033 1.00 0.00 C ATOM 117 C ASN A 9 -6.479 12.455 -3.458 1.00 0.00 C ATOM 118 O ASN A 9 -6.374 12.954 -2.342 1.00 0.00 O ATOM 119 CB ASN A 9 -9.034 12.653 -3.269 1.00 0.00 C ATOM 120 CG ASN A 9 -8.905 14.151 -3.041 1.00 0.00 C ATOM 121 OD1 ASN A 9 -8.429 14.874 -3.911 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.325 14.622 -1.872 1.00 0.00 N ATOM 0 H ASN A 9 -8.641 10.279 -3.327 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.867 12.468 -5.044 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.950 12.452 -3.825 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.129 12.150 -2.306 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.258 15.620 -1.670 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.715 13.986 -1.176 1.00 0.00 H new ATOM 129 N GLU A 10 -5.430 12.178 -4.229 1.00 0.00 N ATOM 130 CA GLU A 10 -4.048 12.265 -3.810 1.00 0.00 C ATOM 131 C GLU A 10 -3.206 13.076 -4.793 1.00 0.00 C ATOM 132 O GLU A 10 -3.588 13.294 -5.945 1.00 0.00 O ATOM 133 CB GLU A 10 -3.489 10.845 -3.718 1.00 0.00 C ATOM 134 CG GLU A 10 -3.890 10.104 -2.447 1.00 0.00 C ATOM 135 CD GLU A 10 -2.939 8.936 -2.222 1.00 0.00 C ATOM 136 OE1 GLU A 10 -2.907 8.052 -3.105 1.00 0.00 O ATOM 137 OE2 GLU A 10 -2.216 8.980 -1.206 1.00 0.00 O ATOM 0 H GLU A 10 -5.532 11.876 -5.198 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.006 12.771 -2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.829 10.274 -4.582 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.401 10.889 -3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.861 10.781 -1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.915 9.742 -2.532 1.00 0.00 H new ATOM 144 N LYS A 11 -2.018 13.473 -4.333 1.00 0.00 N ATOM 145 CA LYS A 11 -1.039 14.192 -5.119 1.00 0.00 C ATOM 146 C LYS A 11 0.367 13.665 -4.832 1.00 0.00 C ATOM 147 O LYS A 11 0.634 13.134 -3.751 1.00 0.00 O ATOM 148 CB LYS A 11 -1.163 15.694 -4.869 1.00 0.00 C ATOM 149 CG LYS A 11 -0.980 16.057 -3.387 1.00 0.00 C ATOM 150 CD LYS A 11 -1.219 17.551 -3.139 1.00 0.00 C ATOM 151 CE LYS A 11 -0.285 18.470 -3.940 1.00 0.00 C ATOM 152 NZ LYS A 11 1.136 18.129 -3.736 1.00 0.00 N ATOM 0 H LYS A 11 -1.711 13.294 -3.377 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.231 14.024 -6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.418 16.222 -5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.141 16.036 -5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.671 15.472 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.028 15.791 -3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.252 17.791 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.093 17.758 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.527 18.397 -5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.455 19.505 -3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.734 18.853 -4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.341 18.091 -2.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.336 17.202 -4.164 1.00 0.00 H new ATOM 166 N TYR A 12 1.241 13.784 -5.834 1.00 0.00 N ATOM 167 CA TYR A 12 2.557 13.173 -5.826 1.00 0.00 C ATOM 168 C TYR A 12 3.420 13.735 -4.702 1.00 0.00 C ATOM 169 O TYR A 12 3.430 14.943 -4.468 1.00 0.00 O ATOM 170 CB TYR A 12 3.212 13.333 -7.201 1.00 0.00 C ATOM 171 CG TYR A 12 4.521 12.581 -7.295 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.514 11.189 -7.502 1.00 0.00 C ATOM 173 CD2 TYR A 12 5.714 13.228 -6.926 1.00 0.00 C ATOM 174 CE1 TYR A 12 5.689 10.444 -7.311 1.00 0.00 C ATOM 175 CE2 TYR A 12 6.874 12.475 -6.692 1.00 0.00 C ATOM 176 CZ TYR A 12 6.848 11.079 -6.837 1.00 0.00 C ATOM 177 OH TYR A 12 7.931 10.338 -6.477 1.00 0.00 O ATOM 0 H TYR A 12 1.045 14.316 -6.682 1.00 0.00 H new ATOM 0 HA TYR A 12 2.453 12.106 -5.628 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.530 12.973 -7.972 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.386 14.391 -7.399 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.604 10.693 -7.808 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.737 14.303 -6.823 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.701 9.386 -7.528 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.788 12.970 -6.400 1.00 0.00 H new ATOM 0 HH TYR A 12 8.540 10.888 -5.941 1.00 0.00 H new ATOM 187 N ASP A 13 4.149 12.850 -4.020 1.00 0.00 N ATOM 188 CA ASP A 13 5.059 13.206 -2.948 1.00 0.00 C ATOM 189 C ASP A 13 5.960 12.008 -2.710 1.00 0.00 C ATOM 190 O ASP A 13 5.467 10.963 -2.294 1.00 0.00 O ATOM 191 CB ASP A 13 4.275 13.516 -1.669 1.00 0.00 C ATOM 192 CG ASP A 13 5.203 13.659 -0.465 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.234 14.349 -0.623 1.00 0.00 O ATOM 194 OD2 ASP A 13 4.874 13.068 0.584 1.00 0.00 O ATOM 0 H ASP A 13 4.117 11.848 -4.207 1.00 0.00 H new ATOM 0 HA ASP A 13 5.638 14.090 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.707 14.437 -1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.554 12.721 -1.481 1.00 0.00 H new ATOM 199 N SER A 14 7.262 12.150 -2.962 1.00 0.00 N ATOM 200 CA SER A 14 8.217 11.075 -2.768 1.00 0.00 C ATOM 201 C SER A 14 8.394 10.734 -1.283 1.00 0.00 C ATOM 202 O SER A 14 9.443 11.028 -0.710 1.00 0.00 O ATOM 203 CB SER A 14 9.563 11.450 -3.399 1.00 0.00 C ATOM 204 OG SER A 14 9.397 11.886 -4.738 1.00 0.00 O ATOM 0 H SER A 14 7.677 13.016 -3.306 1.00 0.00 H new ATOM 0 HA SER A 14 7.826 10.185 -3.261 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.036 12.238 -2.813 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.232 10.590 -3.374 1.00 0.00 H new ATOM 0 HG SER A 14 10.270 12.120 -5.116 1.00 0.00 H new ATOM 210 N CYS A 15 7.396 10.098 -0.663 1.00 0.00 N ATOM 211 CA CYS A 15 7.545 9.543 0.674 1.00 0.00 C ATOM 212 C CYS A 15 6.493 8.475 0.986 1.00 0.00 C ATOM 213 O CYS A 15 5.980 8.418 2.097 1.00 0.00 O ATOM 214 CB CYS A 15 7.615 10.636 1.755 1.00 0.00 C ATOM 215 SG CYS A 15 8.862 10.365 3.053 1.00 0.00 S ATOM 0 H CYS A 15 6.473 9.957 -1.074 1.00 0.00 H new ATOM 0 HA CYS A 15 8.508 9.033 0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.820 11.591 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.636 10.721 2.226 1.00 0.00 H new ATOM 220 N GLY A 16 6.205 7.572 0.042 1.00 0.00 N ATOM 221 CA GLY A 16 5.395 6.397 0.357 1.00 0.00 C ATOM 222 C GLY A 16 3.910 6.584 0.072 1.00 0.00 C ATOM 223 O GLY A 16 3.253 7.453 0.644 1.00 0.00 O ATOM 0 H GLY A 16 6.515 7.632 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.763 5.548 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.526 6.148 1.410 1.00 0.00 H new ATOM 227 N SER A 17 3.385 5.707 -0.787 1.00 0.00 N ATOM 228 CA SER A 17 1.987 5.573 -1.139 1.00 0.00 C ATOM 229 C SER A 17 1.095 5.655 0.095 1.00 0.00 C ATOM 230 O SER A 17 1.074 4.716 0.889 1.00 0.00 O ATOM 231 CB SER A 17 1.833 4.220 -1.849 1.00 0.00 C ATOM 232 OG SER A 17 2.996 3.942 -2.614 1.00 0.00 O ATOM 0 H SER A 17 3.970 5.033 -1.281 1.00 0.00 H new ATOM 0 HA SER A 17 1.676 6.388 -1.793 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.672 3.430 -1.115 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.956 4.237 -2.496 1.00 0.00 H new ATOM 0 HG SER A 17 2.893 3.077 -3.063 1.00 0.00 H new ATOM 238 N LYS A 18 0.367 6.765 0.238 1.00 0.00 N ATOM 239 CA LYS A 18 -0.464 7.067 1.392 1.00 0.00 C ATOM 240 C LYS A 18 0.213 6.651 2.702 1.00 0.00 C ATOM 241 O LYS A 18 -0.389 5.968 3.534 1.00 0.00 O ATOM 242 CB LYS A 18 -1.910 6.558 1.222 1.00 0.00 C ATOM 243 CG LYS A 18 -2.146 5.047 1.028 1.00 0.00 C ATOM 244 CD LYS A 18 -1.929 4.445 -0.376 1.00 0.00 C ATOM 245 CE LYS A 18 -2.219 5.402 -1.539 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.094 4.731 -2.844 1.00 0.00 N ATOM 0 H LYS A 18 0.343 7.497 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.566 8.150 1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.476 6.871 2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.343 7.073 0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.492 4.517 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.171 4.830 1.328 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.897 4.104 -0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.564 3.566 -0.481 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.225 5.807 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.530 6.245 -1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.163 5.436 -3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.174 4.250 -2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.857 4.032 -2.949 1.00 0.00 H new ATOM 260 N GLU A 19 1.470 7.080 2.881 1.00 0.00 N ATOM 261 CA GLU A 19 2.192 6.875 4.126 1.00 0.00 C ATOM 262 C GLU A 19 1.404 7.427 5.318 1.00 0.00 C ATOM 263 O GLU A 19 0.431 8.161 5.142 1.00 0.00 O ATOM 264 CB GLU A 19 3.582 7.523 4.058 1.00 0.00 C ATOM 265 CG GLU A 19 3.520 9.038 3.782 1.00 0.00 C ATOM 266 CD GLU A 19 4.699 9.832 4.350 1.00 0.00 C ATOM 267 OE1 GLU A 19 5.485 9.258 5.138 1.00 0.00 O ATOM 268 OE2 GLU A 19 4.762 11.038 4.028 1.00 0.00 O ATOM 0 H GLU A 19 2.004 7.575 2.167 1.00 0.00 H new ATOM 0 HA GLU A 19 2.315 5.801 4.268 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.105 7.350 4.999 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.166 7.039 3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.476 9.197 2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.595 9.434 4.201 1.00 0.00 H new ATOM 275 N CYS A 20 1.857 7.164 6.545 1.00 0.00 N ATOM 276 CA CYS A 20 1.118 7.557 7.744 1.00 0.00 C ATOM 277 C CYS A 20 1.247 9.053 8.087 1.00 0.00 C ATOM 278 O CYS A 20 1.227 9.438 9.259 1.00 0.00 O ATOM 279 CB CYS A 20 1.488 6.662 8.928 1.00 0.00 C ATOM 280 SG CYS A 20 0.127 6.554 10.114 1.00 0.00 S ATOM 0 H CYS A 20 2.734 6.679 6.734 1.00 0.00 H new ATOM 0 HA CYS A 20 0.062 7.408 7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.741 5.665 8.569 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.375 7.057 9.423 1.00 0.00 H new ATOM 0 HG CYS A 20 0.474 5.786 11.104 1.00 0.00 H new ATOM 285 N ASP A 21 1.408 9.892 7.056 1.00 0.00 N ATOM 286 CA ASP A 21 1.324 11.341 7.104 1.00 0.00 C ATOM 287 C ASP A 21 -0.124 11.683 6.770 1.00 0.00 C ATOM 288 O ASP A 21 -0.758 10.950 6.016 1.00 0.00 O ATOM 289 CB ASP A 21 2.251 11.970 6.058 1.00 0.00 C ATOM 290 CG ASP A 21 2.151 13.493 6.055 1.00 0.00 C ATOM 291 OD1 ASP A 21 1.994 14.059 7.161 1.00 0.00 O ATOM 292 OD2 ASP A 21 2.204 14.069 4.948 1.00 0.00 O ATOM 0 H ASP A 21 1.612 9.550 6.117 1.00 0.00 H new ATOM 0 HA ASP A 21 1.624 11.721 8.081 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.280 11.674 6.259 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.997 11.587 5.070 1.00 0.00 H new ATOM 297 N LYS A 22 -0.644 12.788 7.308 1.00 0.00 N ATOM 298 CA LYS A 22 -2.067 13.110 7.242 1.00 0.00 C ATOM 299 C LYS A 22 -2.916 11.854 7.501 1.00 0.00 C ATOM 300 O LYS A 22 -3.911 11.592 6.823 1.00 0.00 O ATOM 301 CB LYS A 22 -2.416 13.748 5.887 1.00 0.00 C ATOM 302 CG LYS A 22 -1.447 14.831 5.394 1.00 0.00 C ATOM 303 CD LYS A 22 -1.375 16.032 6.345 1.00 0.00 C ATOM 304 CE LYS A 22 -0.437 17.112 5.794 1.00 0.00 C ATOM 305 NZ LYS A 22 0.970 16.671 5.779 1.00 0.00 N ATOM 0 H LYS A 22 -0.087 13.485 7.802 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.295 13.837 8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.464 12.959 5.136 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.413 14.183 5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.452 14.400 5.282 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.760 15.172 4.407 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.372 16.449 6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.024 15.705 7.324 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.744 17.376 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.527 18.013 6.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.570 17.438 5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.268 16.427 6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.066 15.836 5.166 1.00 0.00 H new ATOM 319 N LYS A 23 -2.506 11.056 8.490 1.00 0.00 N ATOM 320 CA LYS A 23 -3.265 9.882 8.866 1.00 0.00 C ATOM 321 C LYS A 23 -4.554 10.357 9.527 1.00 0.00 C ATOM 322 O LYS A 23 -4.573 11.410 10.165 1.00 0.00 O ATOM 323 CB LYS A 23 -2.415 8.940 9.725 1.00 0.00 C ATOM 324 CG LYS A 23 -2.150 9.399 11.171 1.00 0.00 C ATOM 325 CD LYS A 23 -3.274 9.096 12.177 1.00 0.00 C ATOM 326 CE LYS A 23 -3.548 7.593 12.344 1.00 0.00 C ATOM 327 NZ LYS A 23 -4.638 7.349 13.304 1.00 0.00 N ATOM 0 H LYS A 23 -1.658 11.208 9.036 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.541 9.282 7.999 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.907 7.968 9.758 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.455 8.795 9.229 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.234 8.925 11.522 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.971 10.474 11.166 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.010 9.520 13.146 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.188 9.591 11.850 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.808 7.159 11.378 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.642 7.092 12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.708 6.330 13.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.440 7.857 14.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.536 7.688 12.903 1.00 0.00 H new ATOM 341 N CYS A 24 -5.640 9.603 9.375 1.00 0.00 N ATOM 342 CA CYS A 24 -6.908 10.001 9.960 1.00 0.00 C ATOM 343 C CYS A 24 -6.974 9.588 11.432 1.00 0.00 C ATOM 344 O CYS A 24 -6.818 8.409 11.746 1.00 0.00 O ATOM 345 CB CYS A 24 -8.057 9.411 9.156 1.00 0.00 C ATOM 346 SG CYS A 24 -9.635 9.833 9.897 1.00 0.00 S ATOM 0 H CYS A 24 -5.664 8.724 8.857 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.995 11.087 9.924 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.020 9.784 8.132 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.952 8.327 9.105 1.00 0.00 H new ATOM 351 N LYS A 25 -7.142 10.560 12.335 1.00 0.00 N ATOM 352 CA LYS A 25 -7.009 10.344 13.771 1.00 0.00 C ATOM 353 C LYS A 25 -8.317 9.858 14.404 1.00 0.00 C ATOM 354 O LYS A 25 -8.318 8.818 15.053 1.00 0.00 O ATOM 355 CB LYS A 25 -6.449 11.619 14.423 1.00 0.00 C ATOM 356 CG LYS A 25 -6.252 11.551 15.945 1.00 0.00 C ATOM 357 CD LYS A 25 -5.540 10.277 16.423 1.00 0.00 C ATOM 358 CE LYS A 25 -5.137 10.414 17.896 1.00 0.00 C ATOM 359 NZ LYS A 25 -4.855 9.099 18.499 1.00 0.00 N ATOM 0 H LYS A 25 -7.375 11.521 12.084 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.299 9.537 13.951 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.490 11.852 13.960 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.121 12.447 14.198 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.677 12.419 16.266 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.226 11.616 16.431 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.197 9.416 16.297 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.656 10.095 15.812 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.255 11.050 17.976 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.936 10.906 18.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.585 9.225 19.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.705 8.502 18.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.076 8.641 17.985 1.00 0.00 H new ATOM 615 N VAL A 43 3.059 2.467 7.846 1.00 0.00 N ATOM 616 CA VAL A 43 3.312 2.800 6.453 1.00 0.00 C ATOM 617 C VAL A 43 4.206 4.037 6.383 1.00 0.00 C ATOM 618 O VAL A 43 3.741 5.145 6.135 1.00 0.00 O ATOM 619 CB VAL A 43 2.017 2.908 5.620 1.00 0.00 C ATOM 620 CG1 VAL A 43 1.494 1.505 5.288 1.00 0.00 C ATOM 621 CG2 VAL A 43 0.889 3.685 6.308 1.00 0.00 C ATOM 0 HA VAL A 43 3.852 1.978 5.983 1.00 0.00 H new ATOM 0 HB VAL A 43 2.293 3.463 4.723 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.580 1.587 4.700 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.246 0.962 4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.284 0.967 6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.016 3.714 5.655 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.626 3.192 7.244 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.221 4.702 6.514 1.00 0.00 H new ATOM 631 N ARG A 44 5.503 3.827 6.600 1.00 0.00 N ATOM 632 CA ARG A 44 6.554 4.812 6.373 1.00 0.00 C ATOM 633 C ARG A 44 7.576 4.236 5.392 1.00 0.00 C ATOM 634 O ARG A 44 8.768 4.527 5.475 1.00 0.00 O ATOM 635 CB ARG A 44 7.187 5.226 7.709 1.00 0.00 C ATOM 636 CG ARG A 44 6.207 5.969 8.627 1.00 0.00 C ATOM 637 CD ARG A 44 5.764 7.310 8.029 1.00 0.00 C ATOM 638 NE ARG A 44 5.040 8.105 9.022 1.00 0.00 N ATOM 639 CZ ARG A 44 4.719 9.398 8.893 1.00 0.00 C ATOM 640 NH1 ARG A 44 4.954 10.059 7.757 1.00 0.00 N ATOM 641 NH2 ARG A 44 4.161 10.012 9.937 1.00 0.00 N ATOM 0 H ARG A 44 5.861 2.938 6.950 1.00 0.00 H new ATOM 0 HA ARG A 44 6.138 5.716 5.929 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.556 4.338 8.222 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.050 5.863 7.515 1.00 0.00 H new ATOM 0 HG2 ARG A 44 5.332 5.344 8.804 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.677 6.141 9.595 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.635 7.863 7.678 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.127 7.135 7.162 1.00 0.00 H new ATOM 0 HE ARG A 44 4.757 7.636 9.882 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.386 9.579 6.967 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.702 11.044 7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.991 9.497 10.801 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.904 10.997 9.872 1.00 0.00 H new ATOM 655 N VAL A 45 7.099 3.444 4.426 1.00 0.00 N ATOM 656 CA VAL A 45 7.902 2.950 3.316 1.00 0.00 C ATOM 657 C VAL A 45 8.142 4.107 2.339 1.00 0.00 C ATOM 658 O VAL A 45 7.622 4.136 1.226 1.00 0.00 O ATOM 659 CB VAL A 45 7.251 1.688 2.707 1.00 0.00 C ATOM 660 CG1 VAL A 45 5.829 1.881 2.152 1.00 0.00 C ATOM 661 CG2 VAL A 45 8.152 1.049 1.643 1.00 0.00 C ATOM 0 H VAL A 45 6.130 3.127 4.398 1.00 0.00 H new ATOM 0 HA VAL A 45 8.887 2.616 3.641 1.00 0.00 H new ATOM 0 HB VAL A 45 7.142 1.013 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.465 0.936 1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.168 2.213 2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.846 2.631 1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.663 0.164 1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.332 1.765 0.841 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.102 0.763 2.095 1.00 0.00 H new ATOM 671 N CYS A 46 8.899 5.113 2.785 1.00 0.00 N ATOM 672 CA CYS A 46 9.117 6.296 1.976 1.00 0.00 C ATOM 673 C CYS A 46 9.922 5.942 0.736 1.00 0.00 C ATOM 674 O CYS A 46 11.016 5.391 0.828 1.00 0.00 O ATOM 675 CB CYS A 46 9.776 7.441 2.744 1.00 0.00 C ATOM 676 SG CYS A 46 8.640 8.415 3.768 1.00 0.00 S ATOM 0 H CYS A 46 9.363 5.125 3.693 1.00 0.00 H new ATOM 0 HA CYS A 46 8.133 6.660 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.558 7.030 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.263 8.106 2.031 1.00 0.00 H new ATOM 681 N HIS A 47 9.365 6.287 -0.421 1.00 0.00 N ATOM 682 CA HIS A 47 10.010 6.171 -1.712 1.00 0.00 C ATOM 683 C HIS A 47 9.325 7.169 -2.641 1.00 0.00 C ATOM 684 O HIS A 47 9.440 8.367 -2.422 1.00 0.00 O ATOM 685 CB HIS A 47 10.028 4.707 -2.194 1.00 0.00 C ATOM 686 CG HIS A 47 8.743 3.918 -2.048 1.00 0.00 C ATOM 687 ND1 HIS A 47 7.458 4.412 -1.967 1.00 0.00 N ATOM 688 CD2 HIS A 47 8.660 2.553 -1.962 1.00 0.00 C ATOM 689 CE1 HIS A 47 6.628 3.362 -1.833 1.00 0.00 C ATOM 690 NE2 HIS A 47 7.311 2.208 -1.838 1.00 0.00 N ATOM 0 H HIS A 47 8.420 6.667 -0.481 1.00 0.00 H new ATOM 0 HA HIS A 47 11.068 6.429 -1.676 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.312 4.701 -3.246 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.812 4.181 -1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.491 1.864 -1.986 1.00 0.00 H new ATOM 0 HE1 HIS A 47 5.555 3.438 -1.735 1.00 0.00 H new ATOM 0 HE2 HIS A 47 6.924 1.267 -1.766 1.00 0.00 H new ATOM 698 N GLN A 48 8.600 6.694 -3.651 1.00 0.00 N ATOM 699 CA GLN A 48 7.859 7.523 -4.592 1.00 0.00 C ATOM 700 C GLN A 48 6.397 7.717 -4.136 1.00 0.00 C ATOM 701 O GLN A 48 6.144 8.025 -2.968 1.00 0.00 O ATOM 702 CB GLN A 48 8.030 6.937 -6.009 1.00 0.00 C ATOM 703 CG GLN A 48 9.486 6.581 -6.357 1.00 0.00 C ATOM 704 CD GLN A 48 10.512 7.646 -5.976 1.00 0.00 C ATOM 705 OE1 GLN A 48 11.522 7.337 -5.353 1.00 0.00 O ATOM 706 NE2 GLN A 48 10.278 8.904 -6.334 1.00 0.00 N ATOM 0 H GLN A 48 8.511 5.696 -3.840 1.00 0.00 H new ATOM 0 HA GLN A 48 8.262 8.535 -4.620 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.414 6.042 -6.100 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.656 7.656 -6.738 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.747 5.649 -5.856 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.554 6.397 -7.429 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.431 9.138 -6.852 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.945 9.636 -6.091 1.00 0.00 H new ATOM 715 N ASP A 49 5.462 7.378 -5.035 1.00 0.00 N ATOM 716 CA ASP A 49 4.013 7.570 -5.038 1.00 0.00 C ATOM 717 C ASP A 49 3.486 8.902 -4.454 1.00 0.00 C ATOM 718 O ASP A 49 4.108 9.951 -4.635 1.00 0.00 O ATOM 719 CB ASP A 49 3.408 6.315 -4.389 1.00 0.00 C ATOM 720 CG ASP A 49 2.002 5.945 -4.869 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.033 6.489 -4.295 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.919 5.088 -5.776 1.00 0.00 O ATOM 0 H ASP A 49 5.749 6.899 -5.889 1.00 0.00 H new ATOM 0 HA ASP A 49 3.682 7.682 -6.071 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.072 5.472 -4.578 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.379 6.462 -3.309 1.00 0.00 H new ATOM 727 N CYS A 50 2.287 8.883 -3.857 1.00 0.00 N ATOM 728 CA CYS A 50 1.520 10.061 -3.464 1.00 0.00 C ATOM 729 C CYS A 50 1.071 10.039 -2.004 1.00 0.00 C ATOM 730 O CYS A 50 1.096 8.994 -1.354 1.00 0.00 O ATOM 731 CB CYS A 50 0.236 10.088 -4.300 1.00 0.00 C ATOM 732 SG CYS A 50 0.325 10.555 -6.034 1.00 0.00 S ATOM 0 H CYS A 50 1.811 8.011 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 50 2.170 10.923 -3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.208 9.094 -4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.459 10.772 -3.812 1.00 0.00 H new ATOM 737 N VAL A 51 0.577 11.197 -1.542 1.00 0.00 N ATOM 738 CA VAL A 51 -0.114 11.393 -0.269 1.00 0.00 C ATOM 739 C VAL A 51 -1.342 12.288 -0.516 1.00 0.00 C ATOM 740 O VAL A 51 -1.567 12.725 -1.645 1.00 0.00 O ATOM 741 CB VAL A 51 0.838 11.976 0.795 1.00 0.00 C ATOM 742 CG1 VAL A 51 2.052 11.065 1.011 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.302 13.398 0.453 1.00 0.00 C ATOM 0 H VAL A 51 0.655 12.062 -2.076 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.453 10.436 0.127 1.00 0.00 H new ATOM 0 HB VAL A 51 0.266 12.031 1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.705 11.502 1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.716 10.084 1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.600 10.961 0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.970 13.761 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.830 13.389 -0.500 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.436 14.056 0.382 1.00 0.00 H new ATOM 753 N CYS A 52 -2.146 12.556 0.520 1.00 0.00 N ATOM 754 CA CYS A 52 -3.324 13.423 0.419 1.00 0.00 C ATOM 755 C CYS A 52 -2.926 14.893 0.259 1.00 0.00 C ATOM 756 O CYS A 52 -1.764 15.258 0.429 1.00 0.00 O ATOM 757 CB CYS A 52 -4.208 13.297 1.665 1.00 0.00 C ATOM 758 SG CYS A 52 -4.856 11.669 2.085 1.00 0.00 S ATOM 0 H CYS A 52 -1.996 12.176 1.455 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.876 13.098 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.634 13.658 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.055 13.972 1.542 1.00 0.00 H new ATOM 763 N GLU A 53 -3.905 15.756 -0.030 1.00 0.00 N ATOM 764 CA GLU A 53 -3.696 17.196 -0.031 1.00 0.00 C ATOM 765 C GLU A 53 -3.472 17.709 1.400 1.00 0.00 C ATOM 766 O GLU A 53 -3.869 17.065 2.369 1.00 0.00 O ATOM 767 CB GLU A 53 -4.859 17.944 -0.706 1.00 0.00 C ATOM 768 CG GLU A 53 -5.485 17.222 -1.906 1.00 0.00 C ATOM 769 CD GLU A 53 -6.724 16.447 -1.471 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.535 15.415 -0.792 1.00 0.00 O ATOM 771 OE2 GLU A 53 -7.835 16.933 -1.776 1.00 0.00 O ATOM 0 H GLU A 53 -4.856 15.473 -0.267 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.800 17.398 -0.618 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.636 18.123 0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.502 18.920 -1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.752 17.946 -2.675 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.758 16.541 -2.348 1.00 0.00 H new ATOM 778 N GLU A 54 -2.862 18.893 1.510 1.00 0.00 N ATOM 779 CA GLU A 54 -2.441 19.541 2.751 1.00 0.00 C ATOM 780 C GLU A 54 -3.377 19.324 3.953 1.00 0.00 C ATOM 781 O GLU A 54 -2.920 18.897 5.010 1.00 0.00 O ATOM 782 CB GLU A 54 -2.139 21.030 2.489 1.00 0.00 C ATOM 783 CG GLU A 54 -3.345 21.927 2.152 1.00 0.00 C ATOM 784 CD GLU A 54 -4.205 21.382 1.016 1.00 0.00 C ATOM 785 OE1 GLU A 54 -3.722 21.424 -0.136 1.00 0.00 O ATOM 786 OE2 GLU A 54 -5.302 20.869 1.334 1.00 0.00 O ATOM 0 H GLU A 54 -2.637 19.454 0.689 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.524 19.041 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.646 21.438 3.371 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.426 21.094 1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.963 22.043 3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.986 22.920 1.882 1.00 0.00 H new ATOM 793 N GLY A 55 -4.667 19.638 3.805 1.00 0.00 N ATOM 794 CA GLY A 55 -5.649 19.562 4.883 1.00 0.00 C ATOM 795 C GLY A 55 -6.633 18.414 4.678 1.00 0.00 C ATOM 796 O GLY A 55 -7.772 18.494 5.138 1.00 0.00 O ATOM 0 H GLY A 55 -5.061 19.956 2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.134 19.433 5.835 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.196 20.503 4.942 1.00 0.00 H new ATOM 800 N PHE A 56 -6.209 17.361 3.974 1.00 0.00 N ATOM 801 CA PHE A 56 -7.008 16.178 3.706 1.00 0.00 C ATOM 802 C PHE A 56 -6.288 14.987 4.322 1.00 0.00 C ATOM 803 O PHE A 56 -5.066 14.914 4.265 1.00 0.00 O ATOM 804 CB PHE A 56 -7.183 15.999 2.198 1.00 0.00 C ATOM 805 CG PHE A 56 -8.245 16.890 1.579 1.00 0.00 C ATOM 806 CD1 PHE A 56 -8.070 18.284 1.508 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.384 16.305 1.003 1.00 0.00 C ATOM 808 CE1 PHE A 56 -9.045 19.085 0.889 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.346 17.099 0.360 1.00 0.00 C ATOM 810 CZ PHE A 56 -10.182 18.494 0.312 1.00 0.00 C ATOM 0 H PHE A 56 -5.275 17.314 3.567 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.003 16.271 4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.230 16.197 1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.436 14.958 1.995 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.186 18.739 1.929 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.521 15.235 1.055 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.920 20.157 0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.210 16.639 -0.097 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.928 19.110 -0.167 1.00 0.00 H new ATOM 820 N TYR A 57 -7.049 14.081 4.932 1.00 0.00 N ATOM 821 CA TYR A 57 -6.546 12.991 5.745 1.00 0.00 C ATOM 822 C TYR A 57 -6.941 11.673 5.097 1.00 0.00 C ATOM 823 O TYR A 57 -8.077 11.542 4.637 1.00 0.00 O ATOM 824 CB TYR A 57 -7.124 13.113 7.159 1.00 0.00 C ATOM 825 CG TYR A 57 -6.783 14.433 7.819 1.00 0.00 C ATOM 826 CD1 TYR A 57 -5.546 14.578 8.476 1.00 0.00 C ATOM 827 CD2 TYR A 57 -7.587 15.566 7.583 1.00 0.00 C ATOM 828 CE1 TYR A 57 -5.093 15.854 8.853 1.00 0.00 C ATOM 829 CE2 TYR A 57 -7.129 16.841 7.955 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.875 16.987 8.569 1.00 0.00 C ATOM 831 OH TYR A 57 -5.423 18.233 8.886 1.00 0.00 O ATOM 0 H TYR A 57 -8.067 14.091 4.868 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.459 13.030 5.816 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.208 13.003 7.115 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.746 12.296 7.773 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.944 13.707 8.691 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -8.555 15.454 7.116 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.146 15.964 9.360 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -7.742 17.710 7.768 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.089 18.900 8.619 1.00 0.00 H new ATOM 841 N ARG A 58 -6.013 10.710 5.046 1.00 0.00 N ATOM 842 CA ARG A 58 -6.247 9.426 4.389 1.00 0.00 C ATOM 843 C ARG A 58 -7.166 8.546 5.240 1.00 0.00 C ATOM 844 O ARG A 58 -6.721 7.568 5.842 1.00 0.00 O ATOM 845 CB ARG A 58 -4.922 8.722 4.057 1.00 0.00 C ATOM 846 CG ARG A 58 -3.973 8.585 5.260 1.00 0.00 C ATOM 847 CD ARG A 58 -3.188 7.272 5.201 1.00 0.00 C ATOM 848 NE ARG A 58 -4.109 6.123 5.197 1.00 0.00 N ATOM 849 CZ ARG A 58 -3.798 4.880 4.805 1.00 0.00 C ATOM 850 NH1 ARG A 58 -2.550 4.566 4.436 1.00 0.00 N ATOM 851 NH2 ARG A 58 -4.750 3.941 4.771 1.00 0.00 N ATOM 0 H ARG A 58 -5.084 10.801 5.458 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.753 9.611 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.138 7.729 3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.415 9.276 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.279 9.426 5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.547 8.627 6.186 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.567 7.252 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.516 7.204 6.056 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.063 6.287 5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.819 5.278 4.451 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.330 3.615 4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.705 4.173 5.042 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.521 2.993 4.474 1.00 0.00 H new ATOM 865 N ASN A 59 -8.456 8.882 5.310 1.00 0.00 N ATOM 866 CA ASN A 59 -9.387 8.101 6.105 1.00 0.00 C ATOM 867 C ASN A 59 -9.473 6.676 5.561 1.00 0.00 C ATOM 868 O ASN A 59 -9.594 6.484 4.353 1.00 0.00 O ATOM 869 CB ASN A 59 -10.756 8.782 6.162 1.00 0.00 C ATOM 870 CG ASN A 59 -11.669 8.106 7.173 1.00 0.00 C ATOM 871 OD1 ASN A 59 -11.222 7.299 7.983 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.963 8.400 7.128 1.00 0.00 N ATOM 0 H ASN A 59 -8.870 9.681 4.830 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.020 8.042 7.130 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.631 9.832 6.427 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.219 8.755 5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.611 7.952 7.776 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.309 9.074 6.445 1.00 0.00 H new ATOM 879 N LYS A 60 -9.394 5.687 6.456 1.00 0.00 N ATOM 880 CA LYS A 60 -9.373 4.262 6.157 1.00 0.00 C ATOM 881 C LYS A 60 -8.711 3.927 4.807 1.00 0.00 C ATOM 882 O LYS A 60 -7.487 3.988 4.675 1.00 0.00 O ATOM 883 CB LYS A 60 -10.777 3.657 6.358 1.00 0.00 C ATOM 884 CG LYS A 60 -11.931 4.516 5.809 1.00 0.00 C ATOM 885 CD LYS A 60 -13.252 3.742 5.883 1.00 0.00 C ATOM 886 CE LYS A 60 -14.399 4.500 5.200 1.00 0.00 C ATOM 887 NZ LYS A 60 -14.574 5.856 5.750 1.00 0.00 N ATOM 0 H LYS A 60 -9.341 5.874 7.457 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.715 3.772 6.875 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.809 2.679 5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.938 3.494 7.424 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.010 5.440 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.724 4.798 4.777 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.129 2.768 5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.508 3.560 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.202 4.566 4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.326 3.939 5.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -15.567 6.148 5.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.318 5.858 6.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.961 6.521 5.236 1.00 0.00 H new ATOM 901 N ASP A 61 -9.514 3.561 3.806 1.00 0.00 N ATOM 902 CA ASP A 61 -9.054 3.009 2.536 1.00 0.00 C ATOM 903 C ASP A 61 -8.627 4.130 1.589 1.00 0.00 C ATOM 904 O ASP A 61 -9.240 4.323 0.541 1.00 0.00 O ATOM 905 CB ASP A 61 -10.164 2.145 1.922 1.00 0.00 C ATOM 906 CG ASP A 61 -10.574 0.999 2.838 1.00 0.00 C ATOM 907 OD1 ASP A 61 -9.921 -0.062 2.752 1.00 0.00 O ATOM 908 OD2 ASP A 61 -11.529 1.215 3.616 1.00 0.00 O ATOM 0 H ASP A 61 -10.529 3.644 3.861 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.182 2.378 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -11.033 2.768 1.712 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -9.823 1.742 0.969 1.00 0.00 H new ATOM 913 N ASP A 62 -7.573 4.861 1.964 1.00 0.00 N ATOM 914 CA ASP A 62 -7.091 6.059 1.277 1.00 0.00 C ATOM 915 C ASP A 62 -8.236 6.979 0.836 1.00 0.00 C ATOM 916 O ASP A 62 -8.192 7.586 -0.231 1.00 0.00 O ATOM 917 CB ASP A 62 -6.194 5.665 0.089 1.00 0.00 C ATOM 918 CG ASP A 62 -5.528 6.876 -0.570 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.960 7.694 0.184 1.00 0.00 O ATOM 920 OD2 ASP A 62 -5.581 6.954 -1.820 1.00 0.00 O ATOM 0 H ASP A 62 -7.013 4.625 2.783 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.496 6.632 1.988 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.425 4.974 0.433 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.791 5.135 -0.653 1.00 0.00 H new ATOM 925 N LYS A 63 -9.260 7.126 1.675 1.00 0.00 N ATOM 926 CA LYS A 63 -10.278 8.130 1.449 1.00 0.00 C ATOM 927 C LYS A 63 -9.671 9.446 1.918 1.00 0.00 C ATOM 928 O LYS A 63 -9.830 9.834 3.072 1.00 0.00 O ATOM 929 CB LYS A 63 -11.590 7.753 2.154 1.00 0.00 C ATOM 930 CG LYS A 63 -12.104 6.354 1.780 1.00 0.00 C ATOM 931 CD LYS A 63 -12.361 6.217 0.272 1.00 0.00 C ATOM 932 CE LYS A 63 -12.975 4.865 -0.103 1.00 0.00 C ATOM 933 NZ LYS A 63 -14.301 4.664 0.506 1.00 0.00 N ATOM 0 H LYS A 63 -9.400 6.561 2.513 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.560 8.215 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.441 7.801 3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.353 8.491 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.376 5.605 2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.026 6.149 2.324 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.027 7.016 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.422 6.346 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.062 4.796 -1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.307 4.065 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.755 3.830 0.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.194 4.516 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.891 5.503 0.337 1.00 0.00 H new ATOM 947 N CYS A 64 -8.919 10.102 1.032 1.00 0.00 N ATOM 948 CA CYS A 64 -8.320 11.400 1.304 1.00 0.00 C ATOM 949 C CYS A 64 -9.435 12.430 1.390 1.00 0.00 C ATOM 950 O CYS A 64 -9.898 12.933 0.364 1.00 0.00 O ATOM 951 CB CYS A 64 -7.310 11.781 0.226 1.00 0.00 C ATOM 952 SG CYS A 64 -5.717 10.942 0.337 1.00 0.00 S ATOM 0 H CYS A 64 -8.710 9.741 0.101 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.776 11.360 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.747 11.570 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.140 12.857 0.273 1.00 0.00 H new ATOM 957 N VAL A 65 -9.875 12.721 2.614 1.00 0.00 N ATOM 958 CA VAL A 65 -11.026 13.563 2.902 1.00 0.00 C ATOM 959 C VAL A 65 -10.647 14.592 3.959 1.00 0.00 C ATOM 960 O VAL A 65 -9.827 14.319 4.833 1.00 0.00 O ATOM 961 CB VAL A 65 -12.210 12.709 3.384 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.699 11.764 2.280 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.869 11.924 4.660 1.00 0.00 C ATOM 0 H VAL A 65 -9.423 12.364 3.456 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.330 14.079 1.991 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.020 13.397 3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -13.537 11.173 2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.020 12.348 1.417 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.888 11.098 1.985 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.733 11.334 4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.027 11.260 4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.605 12.620 5.456 1.00 0.00 H new ATOM 973 N SER A 66 -11.245 15.778 3.892 1.00 0.00 N ATOM 974 CA SER A 66 -11.064 16.807 4.896 1.00 0.00 C ATOM 975 C SER A 66 -11.450 16.285 6.289 1.00 0.00 C ATOM 976 O SER A 66 -12.294 15.391 6.412 1.00 0.00 O ATOM 977 CB SER A 66 -11.903 18.015 4.474 1.00 0.00 C ATOM 978 OG SER A 66 -11.822 18.168 3.068 1.00 0.00 O ATOM 0 H SER A 66 -11.871 16.048 3.133 1.00 0.00 H new ATOM 0 HA SER A 66 -10.017 17.102 4.967 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.941 17.877 4.778 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.542 18.915 4.972 1.00 0.00 H new ATOM 0 HG SER A 66 -10.892 18.055 2.780 1.00 0.00 H new ATOM 984 N ALA A 67 -10.841 16.874 7.329 1.00 0.00 N ATOM 985 CA ALA A 67 -11.051 16.539 8.740 1.00 0.00 C ATOM 986 C ALA A 67 -12.526 16.262 9.044 1.00 0.00 C ATOM 987 O ALA A 67 -12.853 15.301 9.732 1.00 0.00 O ATOM 988 CB ALA A 67 -10.532 17.678 9.621 1.00 0.00 C ATOM 0 H ALA A 67 -10.163 17.625 7.202 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.497 15.626 8.958 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.689 17.427 10.670 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -9.467 17.823 9.438 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -11.070 18.596 9.383 1.00 0.00 H new ATOM 994 N GLU A 68 -13.385 17.115 8.479 1.00 0.00 N ATOM 995 CA GLU A 68 -14.835 17.007 8.409 1.00 0.00 C ATOM 996 C GLU A 68 -15.341 15.561 8.428 1.00 0.00 C ATOM 997 O GLU A 68 -16.149 15.205 9.281 1.00 0.00 O ATOM 998 CB GLU A 68 -15.322 17.704 7.130 1.00 0.00 C ATOM 999 CG GLU A 68 -14.809 19.147 6.999 1.00 0.00 C ATOM 1000 CD GLU A 68 -15.479 19.859 5.828 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -14.977 19.675 4.699 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -16.480 20.561 6.085 1.00 0.00 O ATOM 0 H GLU A 68 -13.052 17.965 8.024 1.00 0.00 H new ATOM 0 HA GLU A 68 -15.238 17.487 9.301 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.997 17.129 6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -16.412 17.709 7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -15.006 19.692 7.922 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.728 19.141 6.856 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.900 14.739 7.469 1.00 0.00 N ATOM 1010 CA ASP A 69 -15.316 13.343 7.409 1.00 0.00 C ATOM 1011 C ASP A 69 -14.467 12.537 8.379 1.00 0.00 C ATOM 1012 O ASP A 69 -14.985 11.829 9.242 1.00 0.00 O ATOM 1013 CB ASP A 69 -15.159 12.786 5.989 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.528 11.302 5.939 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -14.618 10.472 6.165 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.718 11.024 5.680 1.00 0.00 O ATOM 0 H ASP A 69 -14.257 15.020 6.728 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.368 13.272 7.684 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.794 13.346 5.303 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -14.131 12.920 5.653 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.149 12.633 8.185 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.161 11.813 8.864 1.00 0.00 C ATOM 1023 C CYS A 70 -12.444 11.696 10.361 1.00 0.00 C ATOM 1024 O CYS A 70 -12.523 10.589 10.882 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.756 12.368 8.614 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.596 11.912 9.918 1.00 0.00 S ATOM 0 H CYS A 70 -12.737 13.301 7.534 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.223 10.806 8.451 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.387 11.998 7.657 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.805 13.454 8.538 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.586 12.829 11.053 1.00 0.00 N ATOM 1032 CA GLU A 71 -12.685 12.839 12.504 1.00 0.00 C ATOM 1033 C GLU A 71 -13.941 12.127 13.012 1.00 0.00 C ATOM 1034 O GLU A 71 -13.989 11.761 14.184 1.00 0.00 O ATOM 1035 CB GLU A 71 -12.528 14.263 13.049 1.00 0.00 C ATOM 1036 CG GLU A 71 -11.094 14.781 12.838 1.00 0.00 C ATOM 1037 CD GLU A 71 -10.063 13.953 13.608 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -10.016 14.107 14.847 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -9.358 13.150 12.955 1.00 0.00 O ATOM 0 H GLU A 71 -12.635 13.753 10.624 1.00 0.00 H new ATOM 0 HA GLU A 71 -11.854 12.255 12.900 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.235 14.927 12.551 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -12.771 14.278 14.111 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -10.854 14.760 11.775 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -11.034 15.821 13.158 1.00 0.00 H new ATOM 1046 N LEU A 72 -14.943 11.920 12.152 1.00 0.00 N ATOM 1047 CA LEU A 72 -16.069 11.064 12.464 1.00 0.00 C ATOM 1048 C LEU A 72 -15.702 9.644 12.039 1.00 0.00 C ATOM 1049 O LEU A 72 -15.638 8.748 12.875 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.337 11.560 11.753 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.010 12.730 12.488 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -17.146 13.994 12.548 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.338 13.055 11.795 1.00 0.00 C ATOM 0 H LEU A 72 -14.987 12.344 11.225 1.00 0.00 H new ATOM 0 HA LEU A 72 -16.284 11.082 13.532 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.082 11.871 10.740 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.045 10.736 11.665 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.167 12.411 13.519 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -17.684 14.778 13.081 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -16.215 13.774 13.070 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -16.923 14.331 11.536 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -19.823 13.884 12.309 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -19.149 13.332 10.758 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.987 12.180 11.824 1.00 0.00 H new ATOM 1065 N ASP A 73 -15.471 9.450 10.736 1.00 0.00 N ATOM 1066 CA ASP A 73 -15.286 8.167 10.066 1.00 0.00 C ATOM 1067 C ASP A 73 -16.427 7.181 10.335 1.00 0.00 C ATOM 1068 O ASP A 73 -17.215 6.885 9.441 1.00 0.00 O ATOM 1069 CB ASP A 73 -13.924 7.543 10.400 1.00 0.00 C ATOM 1070 CG ASP A 73 -13.814 6.165 9.754 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -13.914 6.128 8.509 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -13.702 5.175 10.508 1.00 0.00 O ATOM 0 H ASP A 73 -15.405 10.234 10.086 1.00 0.00 H new ATOM 0 HA ASP A 73 -15.306 8.381 8.997 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -13.121 8.187 10.042 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -13.808 7.459 11.480 1.00 0.00 H new