USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 206 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 5 HIS : no HD1:sc= -5.17! C(o=-16!,f=-15!) USER MOD Set 1.2: A 7 CYS SG : rot -49:sc= -3.29! USER MOD Set 1.3: A 9 CYS SG : rot 111:sc= -0.0372 USER MOD Set 1.4: A 11 CYS SG : rot -87:sc= 0.554 USER MOD Set 1.5: A 14 CYS SG : rot 109:sc= -3.54! USER MOD Set 1.6: A 20 CYS SG : rot 130:sc= 0.435 USER MOD Set 1.7: A 24 CYS SG : rot 102:sc= -4.6! USER MOD Set 1.8: A 26 CYS SG : rot 180:sc= 0.666 USER MOD Set 1.9: A 30 CYS SG : rot 158:sc= 0.649 USER MOD Set 1.10: A 36 CYS SG : rot 64:sc= -1.75! USER MOD Set 1.11: A 38 CYS SG : rot 162:sc= -0.411! USER MOD Single : A 8 GLN : amide:sc= -1.56! K(o=-1.6!,f=-1) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.00098) USER MOD Single : A 17 ASN : amide:sc= -0.0484 K(o=-0.048,f=-0.7) USER MOD Single : A 19 GLN : amide:sc= -0.738 K(o=-0.74,f=-1.8!) USER MOD Single : A 21 GLN : amide:sc= -1.36! K(o=-1.4!,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 42:sc= 0.47 USER MOD Single : A 25 SER OG : rot 64:sc= 0.0355 USER MOD Single : A 28 THR OG1 : rot -57:sc= 0.466 USER MOD Single : A 31 ASN : amide:sc= -1.79 K(o=-1.8,f=-0.97) USER MOD Single : A 32 SER OG : rot -140:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 7.199 2.939 -5.761 1.00 0.00 N ATOM 50 CA GLY A 4 6.863 2.493 -4.378 1.00 0.00 C ATOM 51 C GLY A 4 7.355 3.540 -3.378 1.00 0.00 C ATOM 52 O GLY A 4 8.206 4.350 -3.687 1.00 0.00 O ATOM 0 HA2 GLY A 4 5.786 2.356 -4.279 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.327 1.529 -4.171 1.00 0.00 H new ATOM 56 N HIS A 5 6.835 3.535 -2.180 1.00 0.00 N ATOM 57 CA HIS A 5 7.290 4.538 -1.176 1.00 0.00 C ATOM 58 C HIS A 5 7.022 4.023 0.239 1.00 0.00 C ATOM 59 O HIS A 5 7.774 3.232 0.768 1.00 0.00 O ATOM 60 CB HIS A 5 6.489 5.820 -1.453 1.00 0.00 C ATOM 61 CG HIS A 5 5.131 5.497 -2.028 1.00 0.00 C ATOM 62 ND1 HIS A 5 4.286 4.547 -1.472 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.453 6.012 -3.102 1.00 0.00 C ATOM 64 CE1 HIS A 5 3.160 4.529 -2.209 1.00 0.00 C ATOM 65 NE2 HIS A 5 3.210 5.402 -3.214 1.00 0.00 N ATOM 0 H HIS A 5 6.120 2.884 -1.855 1.00 0.00 H new ATOM 0 HA HIS A 5 8.361 4.726 -1.252 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.371 6.386 -0.529 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.040 6.454 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.829 6.778 -3.763 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.317 3.884 -2.010 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.491 5.583 -3.914 1.00 0.00 H new ATOM 73 N GLU A 6 5.963 4.459 0.859 1.00 0.00 N ATOM 74 CA GLU A 6 5.674 3.976 2.236 1.00 0.00 C ATOM 75 C GLU A 6 4.215 3.529 2.353 1.00 0.00 C ATOM 76 O GLU A 6 3.321 4.336 2.514 1.00 0.00 O ATOM 77 CB GLU A 6 5.943 5.176 3.144 1.00 0.00 C ATOM 78 CG GLU A 6 6.992 4.798 4.191 1.00 0.00 C ATOM 79 CD GLU A 6 8.029 5.918 4.304 1.00 0.00 C ATOM 80 OE1 GLU A 6 8.713 6.164 3.326 1.00 0.00 O ATOM 81 OE2 GLU A 6 8.121 6.508 5.368 1.00 0.00 O ATOM 0 H GLU A 6 5.290 5.123 0.476 1.00 0.00 H new ATOM 0 HA GLU A 6 6.287 3.116 2.504 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.293 6.022 2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.021 5.489 3.634 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.514 4.632 5.156 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.479 3.864 3.912 1.00 0.00 H new ATOM 88 N CYS A 7 3.968 2.248 2.296 1.00 0.00 N ATOM 89 CA CYS A 7 2.600 1.752 2.425 1.00 0.00 C ATOM 90 C CYS A 7 2.230 1.701 3.893 1.00 0.00 C ATOM 91 O CYS A 7 2.393 0.703 4.565 1.00 0.00 O ATOM 92 CB CYS A 7 2.605 0.357 1.771 1.00 0.00 C ATOM 93 SG CYS A 7 1.462 -0.787 2.571 1.00 0.00 S ATOM 0 H CYS A 7 4.677 1.527 2.163 1.00 0.00 H new ATOM 0 HA CYS A 7 1.861 2.389 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.340 0.452 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.613 -0.055 1.810 1.00 0.00 H new ATOM 0 HG CYS A 7 1.649 -0.759 3.857 1.00 0.00 H new ATOM 98 N GLN A 8 1.670 2.754 4.386 1.00 0.00 N ATOM 99 CA GLN A 8 1.210 2.720 5.782 1.00 0.00 C ATOM 100 C GLN A 8 -0.187 2.118 5.729 1.00 0.00 C ATOM 101 O GLN A 8 -0.990 2.280 6.625 1.00 0.00 O ATOM 102 CB GLN A 8 1.178 4.173 6.255 1.00 0.00 C ATOM 103 CG GLN A 8 1.554 4.233 7.738 1.00 0.00 C ATOM 104 CD GLN A 8 2.892 3.521 7.957 1.00 0.00 C ATOM 105 OE1 GLN A 8 3.940 4.095 7.741 1.00 0.00 O ATOM 106 NE2 GLN A 8 2.899 2.285 8.379 1.00 0.00 N ATOM 0 H GLN A 8 1.512 3.630 3.887 1.00 0.00 H new ATOM 0 HA GLN A 8 1.838 2.140 6.459 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.873 4.774 5.668 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.184 4.595 6.103 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.625 5.271 8.064 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.777 3.762 8.340 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.019 1.803 8.560 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.785 1.802 8.527 1.00 0.00 H new ATOM 115 N CYS A 9 -0.482 1.424 4.645 1.00 0.00 N ATOM 116 CA CYS A 9 -1.808 0.818 4.483 1.00 0.00 C ATOM 117 C CYS A 9 -2.184 -0.026 5.684 1.00 0.00 C ATOM 118 O CYS A 9 -1.455 -0.889 6.130 1.00 0.00 O ATOM 119 CB CYS A 9 -1.673 -0.032 3.236 1.00 0.00 C ATOM 120 SG CYS A 9 -1.379 1.042 1.794 1.00 0.00 S ATOM 0 H CYS A 9 0.161 1.263 3.870 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.597 1.565 4.398 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.849 -0.737 3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.578 -0.621 3.085 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.165 0.867 1.363 1.00 0.00 H new ATOM 125 N GLN A 10 -3.352 0.218 6.173 1.00 0.00 N ATOM 126 CA GLN A 10 -3.877 -0.552 7.323 1.00 0.00 C ATOM 127 C GLN A 10 -5.089 -1.328 6.832 1.00 0.00 C ATOM 128 O GLN A 10 -5.909 -1.785 7.601 1.00 0.00 O ATOM 129 CB GLN A 10 -4.281 0.494 8.364 1.00 0.00 C ATOM 130 CG GLN A 10 -3.202 0.590 9.444 1.00 0.00 C ATOM 131 CD GLN A 10 -3.815 1.144 10.731 1.00 0.00 C ATOM 132 OE1 GLN A 10 -3.694 2.318 11.020 1.00 0.00 O ATOM 133 NE2 GLN A 10 -4.475 0.343 11.522 1.00 0.00 N ATOM 0 H GLN A 10 -3.984 0.936 5.818 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.161 -1.255 7.748 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.417 1.464 7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.236 0.223 8.814 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.769 -0.393 9.629 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.392 1.237 9.107 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.577 -0.643 11.280 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.889 0.703 12.382 1.00 0.00 H new ATOM 142 N CYS A 11 -5.203 -1.460 5.533 1.00 0.00 N ATOM 143 CA CYS A 11 -6.343 -2.185 4.941 1.00 0.00 C ATOM 144 C CYS A 11 -6.436 -3.607 5.501 1.00 0.00 C ATOM 145 O CYS A 11 -6.167 -3.857 6.658 1.00 0.00 O ATOM 146 CB CYS A 11 -6.012 -2.211 3.452 1.00 0.00 C ATOM 147 SG CYS A 11 -5.687 -0.532 2.844 1.00 0.00 S ATOM 0 H CYS A 11 -4.538 -1.086 4.857 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.303 -1.716 5.157 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.141 -2.842 3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.840 -2.651 2.897 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.807 0.025 2.489 1.00 0.00 H new ATOM 152 N GLY A 12 -6.811 -4.540 4.679 1.00 0.00 N ATOM 153 CA GLY A 12 -6.921 -5.950 5.141 1.00 0.00 C ATOM 154 C GLY A 12 -5.949 -6.803 4.334 1.00 0.00 C ATOM 155 O GLY A 12 -5.626 -7.916 4.698 1.00 0.00 O ATOM 0 H GLY A 12 -7.048 -4.387 3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.692 -6.019 6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.941 -6.312 5.011 1.00 0.00 H new ATOM 159 N SER A 13 -5.469 -6.277 3.239 1.00 0.00 N ATOM 160 CA SER A 13 -4.503 -7.042 2.405 1.00 0.00 C ATOM 161 C SER A 13 -3.135 -6.364 2.450 1.00 0.00 C ATOM 162 O SER A 13 -2.189 -6.801 1.827 1.00 0.00 O ATOM 163 CB SER A 13 -5.078 -7.015 0.990 1.00 0.00 C ATOM 164 OG SER A 13 -5.735 -8.248 0.727 1.00 0.00 O ATOM 0 H SER A 13 -5.706 -5.349 2.887 1.00 0.00 H new ATOM 0 HA SER A 13 -4.367 -8.064 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.779 -6.187 0.885 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.281 -6.852 0.264 1.00 0.00 H new ATOM 0 HG SER A 13 -6.107 -8.234 -0.180 1.00 0.00 H new ATOM 170 N CYS A 14 -3.029 -5.302 3.195 1.00 0.00 N ATOM 171 CA CYS A 14 -1.745 -4.585 3.308 1.00 0.00 C ATOM 172 C CYS A 14 -1.073 -4.949 4.613 1.00 0.00 C ATOM 173 O CYS A 14 0.134 -5.043 4.722 1.00 0.00 O ATOM 174 CB CYS A 14 -2.144 -3.123 3.302 1.00 0.00 C ATOM 175 SG CYS A 14 -2.124 -2.500 1.608 1.00 0.00 S ATOM 0 H CYS A 14 -3.794 -4.899 3.737 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.042 -4.827 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.138 -3.005 3.732 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.458 -2.545 3.921 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.343 -2.292 1.208 1.00 0.00 H new ATOM 180 N LYS A 15 -1.870 -5.155 5.595 1.00 0.00 N ATOM 181 CA LYS A 15 -1.340 -5.528 6.938 1.00 0.00 C ATOM 182 C LYS A 15 -0.702 -6.917 6.876 1.00 0.00 C ATOM 183 O LYS A 15 0.212 -7.227 7.616 1.00 0.00 O ATOM 184 CB LYS A 15 -2.556 -5.533 7.862 1.00 0.00 C ATOM 185 CG LYS A 15 -2.562 -4.256 8.703 1.00 0.00 C ATOM 186 CD LYS A 15 -2.767 -4.614 10.176 1.00 0.00 C ATOM 187 CE LYS A 15 -4.083 -5.377 10.338 1.00 0.00 C ATOM 188 NZ LYS A 15 -4.445 -5.221 11.774 1.00 0.00 N ATOM 0 H LYS A 15 -2.886 -5.083 5.539 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.573 -4.838 7.289 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.472 -5.599 7.275 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.530 -6.408 8.511 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.621 -3.720 8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.356 -3.590 8.366 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.936 -5.222 10.532 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.782 -3.708 10.782 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.858 -4.969 9.689 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.965 -6.428 10.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.339 -5.718 11.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.692 -5.624 12.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.557 -4.211 11.996 1.00 0.00 H new ATOM 202 N ASN A 16 -1.173 -7.755 5.994 1.00 0.00 N ATOM 203 CA ASN A 16 -0.591 -9.123 5.878 1.00 0.00 C ATOM 204 C ASN A 16 0.505 -9.134 4.809 1.00 0.00 C ATOM 205 O ASN A 16 1.322 -10.032 4.751 1.00 0.00 O ATOM 206 CB ASN A 16 -1.759 -10.018 5.462 1.00 0.00 C ATOM 207 CG ASN A 16 -2.465 -10.549 6.711 1.00 0.00 C ATOM 208 OD1 ASN A 16 -1.929 -11.377 7.420 1.00 0.00 O ATOM 209 ND2 ASN A 16 -3.655 -10.104 7.010 1.00 0.00 N ATOM 0 H ASN A 16 -1.936 -7.552 5.348 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.134 -9.462 6.808 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.461 -9.455 4.846 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.397 -10.848 4.855 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.136 -10.451 7.840 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.104 -9.409 6.414 1.00 0.00 H new ATOM 216 N ASN A 17 0.530 -8.139 3.965 1.00 0.00 N ATOM 217 CA ASN A 17 1.573 -8.084 2.901 1.00 0.00 C ATOM 218 C ASN A 17 2.659 -7.077 3.286 1.00 0.00 C ATOM 219 O ASN A 17 2.631 -5.934 2.877 1.00 0.00 O ATOM 220 CB ASN A 17 0.836 -7.619 1.645 1.00 0.00 C ATOM 221 CG ASN A 17 0.650 -8.800 0.689 1.00 0.00 C ATOM 222 OD1 ASN A 17 0.544 -9.932 1.117 1.00 0.00 O ATOM 223 ND2 ASN A 17 0.607 -8.581 -0.596 1.00 0.00 N ATOM 0 H ASN A 17 -0.128 -7.360 3.966 1.00 0.00 H new ATOM 0 HA ASN A 17 2.064 -9.046 2.752 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.134 -7.201 1.915 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.400 -6.826 1.153 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.484 -9.360 -1.242 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.696 -7.630 -0.955 1.00 0.00 H new ATOM 230 N GLU A 18 3.616 -7.489 4.072 1.00 0.00 N ATOM 231 CA GLU A 18 4.698 -6.550 4.481 1.00 0.00 C ATOM 232 C GLU A 18 5.765 -6.465 3.393 1.00 0.00 C ATOM 233 O GLU A 18 6.789 -5.831 3.556 1.00 0.00 O ATOM 234 CB GLU A 18 5.282 -7.148 5.758 1.00 0.00 C ATOM 235 CG GLU A 18 5.800 -8.558 5.473 1.00 0.00 C ATOM 236 CD GLU A 18 6.906 -8.907 6.471 1.00 0.00 C ATOM 237 OE1 GLU A 18 7.493 -7.989 7.018 1.00 0.00 O ATOM 238 OE2 GLU A 18 7.145 -10.086 6.670 1.00 0.00 O ATOM 0 H GLU A 18 3.695 -8.434 4.448 1.00 0.00 H new ATOM 0 HA GLU A 18 4.326 -5.538 4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.092 -6.520 6.128 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.521 -7.180 6.538 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.986 -9.278 5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.183 -8.617 4.454 1.00 0.00 H new ATOM 245 N GLN A 19 5.531 -7.099 2.284 1.00 0.00 N ATOM 246 CA GLN A 19 6.529 -7.056 1.179 1.00 0.00 C ATOM 247 C GLN A 19 6.332 -5.796 0.338 1.00 0.00 C ATOM 248 O GLN A 19 7.040 -5.555 -0.619 1.00 0.00 O ATOM 249 CB GLN A 19 6.266 -8.313 0.348 1.00 0.00 C ATOM 250 CG GLN A 19 7.479 -9.243 0.428 1.00 0.00 C ATOM 251 CD GLN A 19 7.834 -9.494 1.895 1.00 0.00 C ATOM 252 OE1 GLN A 19 8.626 -8.777 2.473 1.00 0.00 O ATOM 253 NE2 GLN A 19 7.276 -10.491 2.527 1.00 0.00 N ATOM 0 H GLN A 19 4.692 -7.646 2.091 1.00 0.00 H new ATOM 0 HA GLN A 19 7.553 -7.029 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.377 -8.825 0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.071 -8.041 -0.689 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.260 -10.187 -0.071 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.327 -8.797 -0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.611 -11.094 2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.505 -10.667 3.505 1.00 0.00 H new ATOM 262 N CYS A 20 5.376 -4.993 0.695 1.00 0.00 N ATOM 263 CA CYS A 20 5.118 -3.750 -0.062 1.00 0.00 C ATOM 264 C CYS A 20 4.821 -2.604 0.907 1.00 0.00 C ATOM 265 O CYS A 20 4.274 -1.590 0.531 1.00 0.00 O ATOM 266 CB CYS A 20 3.888 -4.065 -0.896 1.00 0.00 C ATOM 267 SG CYS A 20 2.500 -4.461 0.194 1.00 0.00 S ATOM 0 H CYS A 20 4.756 -5.149 1.490 1.00 0.00 H new ATOM 0 HA CYS A 20 5.967 -3.444 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.636 -3.213 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.092 -4.904 -1.561 1.00 0.00 H new ATOM 0 HG CYS A 20 1.463 -3.757 -0.151 1.00 0.00 H new ATOM 272 N GLN A 21 5.170 -2.762 2.155 1.00 0.00 N ATOM 273 CA GLN A 21 4.898 -1.683 3.147 1.00 0.00 C ATOM 274 C GLN A 21 5.947 -0.572 3.033 1.00 0.00 C ATOM 275 O GLN A 21 6.007 0.325 3.850 1.00 0.00 O ATOM 276 CB GLN A 21 4.982 -2.368 4.508 1.00 0.00 C ATOM 277 CG GLN A 21 6.425 -2.801 4.776 1.00 0.00 C ATOM 278 CD GLN A 21 6.484 -3.659 6.045 1.00 0.00 C ATOM 279 OE1 GLN A 21 7.555 -4.018 6.493 1.00 0.00 O ATOM 280 NE2 GLN A 21 5.378 -4.008 6.649 1.00 0.00 N ATOM 0 H GLN A 21 5.631 -3.591 2.530 1.00 0.00 H new ATOM 0 HA GLN A 21 3.928 -1.212 2.987 1.00 0.00 H new ATOM 0 HB2 GLN A 21 4.644 -1.688 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 21 4.321 -3.234 4.532 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.808 -3.366 3.926 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.062 -1.924 4.889 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.477 -3.709 6.276 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.416 -4.579 7.493 1.00 0.00 H new ATOM 289 N LYS A 22 6.772 -0.626 2.025 1.00 0.00 N ATOM 290 CA LYS A 22 7.815 0.425 1.852 1.00 0.00 C ATOM 291 C LYS A 22 8.034 0.714 0.365 1.00 0.00 C ATOM 292 O LYS A 22 8.969 1.390 -0.016 1.00 0.00 O ATOM 293 CB LYS A 22 9.080 -0.165 2.477 1.00 0.00 C ATOM 294 CG LYS A 22 9.395 -1.511 1.821 1.00 0.00 C ATOM 295 CD LYS A 22 10.871 -1.851 2.036 1.00 0.00 C ATOM 296 CE LYS A 22 11.702 -1.269 0.892 1.00 0.00 C ATOM 297 NZ LYS A 22 12.634 -2.363 0.499 1.00 0.00 N ATOM 0 H LYS A 22 6.769 -1.355 1.311 1.00 0.00 H new ATOM 0 HA LYS A 22 7.532 1.368 2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.917 0.520 2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.941 -0.295 3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.765 -2.292 2.248 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.172 -1.469 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.213 -1.448 2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.003 -2.932 2.082 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.069 -0.970 0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.248 -0.381 1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.239 -2.040 -0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.228 -2.622 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.086 -3.192 0.193 1.00 0.00 H new ATOM 311 N SER A 23 7.175 0.211 -0.478 1.00 0.00 N ATOM 312 CA SER A 23 7.328 0.459 -1.942 1.00 0.00 C ATOM 313 C SER A 23 6.000 0.205 -2.658 1.00 0.00 C ATOM 314 O SER A 23 5.970 -0.235 -3.791 1.00 0.00 O ATOM 315 CB SER A 23 8.385 -0.543 -2.404 1.00 0.00 C ATOM 316 OG SER A 23 9.640 0.115 -2.515 1.00 0.00 O ATOM 0 H SER A 23 6.372 -0.362 -0.217 1.00 0.00 H new ATOM 0 HA SER A 23 7.618 1.487 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.455 -1.368 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.100 -0.972 -3.365 1.00 0.00 H new ATOM 0 HG SER A 23 9.762 0.718 -1.752 1.00 0.00 H new ATOM 322 N CYS A 24 4.903 0.458 -2.000 1.00 0.00 N ATOM 323 CA CYS A 24 3.586 0.211 -2.622 1.00 0.00 C ATOM 324 C CYS A 24 3.252 1.374 -3.567 1.00 0.00 C ATOM 325 O CYS A 24 3.843 2.431 -3.486 1.00 0.00 O ATOM 326 CB CYS A 24 2.658 0.134 -1.402 1.00 0.00 C ATOM 327 SG CYS A 24 1.820 1.706 -1.047 1.00 0.00 S ATOM 0 H CYS A 24 4.869 0.828 -1.050 1.00 0.00 H new ATOM 0 HA CYS A 24 3.515 -0.686 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.910 -0.640 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.238 -0.167 -0.530 1.00 0.00 H new ATOM 0 HG CYS A 24 0.593 1.650 -1.473 1.00 0.00 H new ATOM 332 N SER A 25 2.334 1.189 -4.473 1.00 0.00 N ATOM 333 CA SER A 25 2.005 2.295 -5.419 1.00 0.00 C ATOM 334 C SER A 25 0.628 2.880 -5.104 1.00 0.00 C ATOM 335 O SER A 25 -0.194 3.063 -5.979 1.00 0.00 O ATOM 336 CB SER A 25 2.005 1.646 -6.801 1.00 0.00 C ATOM 337 OG SER A 25 1.774 0.250 -6.665 1.00 0.00 O ATOM 0 H SER A 25 1.801 0.329 -4.601 1.00 0.00 H new ATOM 0 HA SER A 25 2.718 3.117 -5.351 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.233 2.095 -7.426 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.959 1.822 -7.298 1.00 0.00 H new ATOM 0 HG SER A 25 0.881 0.101 -6.291 1.00 0.00 H new ATOM 343 N CYS A 26 0.370 3.177 -3.862 1.00 0.00 N ATOM 344 CA CYS A 26 -0.953 3.752 -3.497 1.00 0.00 C ATOM 345 C CYS A 26 -0.815 5.240 -3.165 1.00 0.00 C ATOM 346 O CYS A 26 0.107 5.643 -2.483 1.00 0.00 O ATOM 347 CB CYS A 26 -1.388 2.967 -2.264 1.00 0.00 C ATOM 348 SG CYS A 26 -1.504 1.215 -2.690 1.00 0.00 S ATOM 0 H CYS A 26 1.017 3.047 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.676 3.678 -4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.672 3.111 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.351 3.332 -1.906 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.873 0.537 -1.644 1.00 0.00 H new ATOM 353 N PRO A 27 -1.746 6.008 -3.661 1.00 0.00 N ATOM 354 CA PRO A 27 -1.739 7.467 -3.413 1.00 0.00 C ATOM 355 C PRO A 27 -2.249 7.754 -2.001 1.00 0.00 C ATOM 356 O PRO A 27 -2.417 6.856 -1.201 1.00 0.00 O ATOM 357 CB PRO A 27 -2.705 8.012 -4.460 1.00 0.00 C ATOM 358 CG PRO A 27 -3.623 6.872 -4.782 1.00 0.00 C ATOM 359 CD PRO A 27 -2.882 5.591 -4.489 1.00 0.00 C ATOM 0 HA PRO A 27 -0.748 7.916 -3.484 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.260 8.868 -4.075 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.172 8.351 -5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.533 6.933 -4.185 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.926 6.908 -5.829 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.516 4.877 -3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.548 5.106 -5.406 1.00 0.00 H new ATOM 367 N THR A 28 -2.501 8.992 -1.686 1.00 0.00 N ATOM 368 CA THR A 28 -3.005 9.313 -0.321 1.00 0.00 C ATOM 369 C THR A 28 -4.524 9.233 -0.296 1.00 0.00 C ATOM 370 O THR A 28 -5.206 10.072 0.259 1.00 0.00 O ATOM 371 CB THR A 28 -2.519 10.732 -0.027 1.00 0.00 C ATOM 372 OG1 THR A 28 -2.889 11.093 1.298 1.00 0.00 O ATOM 373 CG2 THR A 28 -3.155 11.706 -1.020 1.00 0.00 C ATOM 0 H THR A 28 -2.381 9.791 -2.308 1.00 0.00 H new ATOM 0 HA THR A 28 -2.642 8.612 0.430 1.00 0.00 H new ATOM 0 HB THR A 28 -1.434 10.773 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.861 11.014 1.399 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.808 12.718 -0.810 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.871 11.428 -2.035 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.240 11.667 -0.924 1.00 0.00 H new ATOM 381 N GLY A 29 -5.043 8.200 -0.877 1.00 0.00 N ATOM 382 CA GLY A 29 -6.509 7.985 -0.894 1.00 0.00 C ATOM 383 C GLY A 29 -6.750 6.495 -0.676 1.00 0.00 C ATOM 384 O GLY A 29 -7.813 5.975 -0.950 1.00 0.00 O ATOM 0 H GLY A 29 -4.502 7.478 -1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.993 8.571 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.934 8.308 -1.844 1.00 0.00 H new ATOM 388 N CYS A 30 -5.749 5.802 -0.191 1.00 0.00 N ATOM 389 CA CYS A 30 -5.896 4.335 0.039 1.00 0.00 C ATOM 390 C CYS A 30 -6.318 4.060 1.479 1.00 0.00 C ATOM 391 O CYS A 30 -5.624 3.409 2.235 1.00 0.00 O ATOM 392 CB CYS A 30 -4.513 3.764 -0.240 1.00 0.00 C ATOM 393 SG CYS A 30 -4.657 2.025 -0.715 1.00 0.00 S ATOM 0 H CYS A 30 -4.838 6.190 0.055 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.661 3.887 -0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.029 4.330 -1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.884 3.858 0.645 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.599 1.668 -1.382 1.00 0.00 H new ATOM 398 N ASN A 31 -7.457 4.554 1.855 1.00 0.00 N ATOM 399 CA ASN A 31 -7.954 4.334 3.244 1.00 0.00 C ATOM 400 C ASN A 31 -9.122 3.342 3.239 1.00 0.00 C ATOM 401 O ASN A 31 -9.766 3.122 4.246 1.00 0.00 O ATOM 402 CB ASN A 31 -8.424 5.710 3.716 1.00 0.00 C ATOM 403 CG ASN A 31 -9.174 5.569 5.043 1.00 0.00 C ATOM 404 OD1 ASN A 31 -10.174 6.224 5.260 1.00 0.00 O ATOM 405 ND2 ASN A 31 -8.732 4.736 5.944 1.00 0.00 N ATOM 0 H ASN A 31 -8.074 5.106 1.259 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.187 3.917 3.896 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.569 6.375 3.839 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.074 6.161 2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.226 4.634 6.831 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.892 4.186 5.762 1.00 0.00 H new ATOM 412 N SER A 32 -9.400 2.742 2.114 1.00 0.00 N ATOM 413 CA SER A 32 -10.526 1.767 2.048 1.00 0.00 C ATOM 414 C SER A 32 -9.985 0.339 1.943 1.00 0.00 C ATOM 415 O SER A 32 -8.816 0.090 2.158 1.00 0.00 O ATOM 416 CB SER A 32 -11.298 2.137 0.784 1.00 0.00 C ATOM 417 OG SER A 32 -10.520 1.796 -0.357 1.00 0.00 O ATOM 0 H SER A 32 -8.897 2.884 1.238 1.00 0.00 H new ATOM 0 HA SER A 32 -11.155 1.805 2.937 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.252 1.610 0.759 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.523 3.204 0.780 1.00 0.00 H new ATOM 0 HG SER A 32 -10.609 2.497 -1.035 1.00 0.00 H new ATOM 423 N ASP A 33 -10.829 -0.600 1.611 1.00 0.00 N ATOM 424 CA ASP A 33 -10.362 -2.011 1.489 1.00 0.00 C ATOM 425 C ASP A 33 -10.735 -2.575 0.117 1.00 0.00 C ATOM 426 O ASP A 33 -10.521 -3.736 -0.169 1.00 0.00 O ATOM 427 CB ASP A 33 -11.092 -2.770 2.598 1.00 0.00 C ATOM 428 CG ASP A 33 -10.592 -2.291 3.962 1.00 0.00 C ATOM 429 OD1 ASP A 33 -10.591 -1.090 4.183 1.00 0.00 O ATOM 430 OD2 ASP A 33 -10.221 -3.131 4.763 1.00 0.00 O ATOM 0 H ASP A 33 -11.820 -0.452 1.419 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.279 -2.096 1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -12.167 -2.609 2.516 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.921 -3.841 2.493 1.00 0.00 H new ATOM 435 N ASP A 34 -11.283 -1.757 -0.736 1.00 0.00 N ATOM 436 CA ASP A 34 -11.661 -2.243 -2.095 1.00 0.00 C ATOM 437 C ASP A 34 -11.242 -1.228 -3.146 1.00 0.00 C ATOM 438 O ASP A 34 -11.917 -0.996 -4.130 1.00 0.00 O ATOM 439 CB ASP A 34 -13.180 -2.417 -2.066 1.00 0.00 C ATOM 440 CG ASP A 34 -13.524 -3.838 -1.616 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.661 -4.043 -0.422 1.00 0.00 O ATOM 442 OD2 ASP A 34 -13.647 -4.697 -2.474 1.00 0.00 O ATOM 0 H ASP A 34 -11.486 -0.774 -0.553 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.166 -3.180 -2.349 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.627 -1.691 -1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.597 -2.227 -3.055 1.00 0.00 H new ATOM 447 N LYS A 35 -10.111 -0.649 -2.935 1.00 0.00 N ATOM 448 CA LYS A 35 -9.560 0.342 -3.892 1.00 0.00 C ATOM 449 C LYS A 35 -8.074 0.455 -3.626 1.00 0.00 C ATOM 450 O LYS A 35 -7.471 1.506 -3.717 1.00 0.00 O ATOM 451 CB LYS A 35 -10.286 1.656 -3.599 1.00 0.00 C ATOM 452 CG LYS A 35 -10.718 2.306 -4.913 1.00 0.00 C ATOM 453 CD LYS A 35 -10.565 3.825 -4.804 1.00 0.00 C ATOM 454 CE LYS A 35 -11.948 4.476 -4.769 1.00 0.00 C ATOM 455 NZ LYS A 35 -12.087 5.016 -3.387 1.00 0.00 N ATOM 0 H LYS A 35 -9.524 -0.821 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.700 0.067 -4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -11.157 1.470 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.631 2.330 -3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.112 1.927 -5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.754 2.049 -5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.008 4.081 -3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.994 4.205 -5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.030 5.269 -5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.731 3.751 -4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.013 5.478 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.012 4.238 -2.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.333 5.709 -3.208 1.00 0.00 H new ATOM 469 N CYS A 36 -7.503 -0.648 -3.263 1.00 0.00 N ATOM 470 CA CYS A 36 -6.054 -0.687 -2.932 1.00 0.00 C ATOM 471 C CYS A 36 -5.257 -1.432 -4.008 1.00 0.00 C ATOM 472 O CYS A 36 -5.179 -2.645 -3.993 1.00 0.00 O ATOM 473 CB CYS A 36 -6.011 -1.448 -1.610 1.00 0.00 C ATOM 474 SG CYS A 36 -4.313 -1.515 -0.985 1.00 0.00 S ATOM 0 H CYS A 36 -7.984 -1.543 -3.179 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.612 0.307 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.657 -0.960 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.395 -2.458 -1.750 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.900 -0.311 -0.721 1.00 0.00 H new ATOM 479 N PRO A 37 -4.676 -0.673 -4.898 1.00 0.00 N ATOM 480 CA PRO A 37 -3.852 -1.256 -5.980 1.00 0.00 C ATOM 481 C PRO A 37 -2.434 -1.523 -5.460 1.00 0.00 C ATOM 482 O PRO A 37 -1.454 -1.147 -6.071 1.00 0.00 O ATOM 483 CB PRO A 37 -3.836 -0.161 -7.040 1.00 0.00 C ATOM 484 CG PRO A 37 -4.071 1.122 -6.297 1.00 0.00 C ATOM 485 CD PRO A 37 -4.742 0.788 -4.985 1.00 0.00 C ATOM 0 HA PRO A 37 -4.234 -2.204 -6.359 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.882 -0.140 -7.567 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.611 -0.328 -7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.127 1.639 -6.121 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.697 1.793 -6.885 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.229 1.259 -4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.773 1.140 -4.966 1.00 0.00 H new ATOM 493 N CYS A 38 -2.325 -2.157 -4.324 1.00 0.00 N ATOM 494 CA CYS A 38 -0.988 -2.440 -3.738 1.00 0.00 C ATOM 495 C CYS A 38 -0.327 -3.615 -4.454 1.00 0.00 C ATOM 496 O CYS A 38 -0.716 -4.002 -5.538 1.00 0.00 O ATOM 497 CB CYS A 38 -1.299 -2.809 -2.292 1.00 0.00 C ATOM 498 SG CYS A 38 0.056 -2.304 -1.206 1.00 0.00 S ATOM 0 H CYS A 38 -3.115 -2.493 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.301 -1.598 -3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.224 -2.326 -1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.457 -3.884 -2.211 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.364 -2.269 0.024 1.00 0.00 H new