USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 68:sc= 1.23 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= 1.27 (180deg=0.0935) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.403 25.893 17.929 1.00 0.00 N ATOM 34 CA CYS A 3 17.399 26.356 18.902 1.00 0.00 C ATOM 35 C CYS A 3 18.063 27.675 18.479 1.00 0.00 C ATOM 36 O CYS A 3 18.380 27.889 17.308 1.00 0.00 O ATOM 37 CB CYS A 3 18.412 25.226 19.127 1.00 0.00 C ATOM 38 SG CYS A 3 19.958 25.629 19.981 1.00 0.00 S ATOM 0 HA CYS A 3 16.906 26.587 19.846 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.914 24.438 19.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.667 24.807 18.154 1.00 0.00 H new ATOM 43 N ASN A 4 18.303 28.542 19.465 1.00 0.00 N ATOM 44 CA ASN A 4 18.841 29.891 19.290 1.00 0.00 C ATOM 45 C ASN A 4 20.305 29.917 19.745 1.00 0.00 C ATOM 46 O ASN A 4 20.598 30.201 20.907 1.00 0.00 O ATOM 47 CB ASN A 4 17.969 30.899 20.064 1.00 0.00 C ATOM 48 CG ASN A 4 16.545 30.992 19.553 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.662 30.244 19.958 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.262 31.924 18.673 1.00 0.00 N ATOM 0 H ASN A 4 18.121 28.315 20.443 1.00 0.00 H new ATOM 0 HA ASN A 4 18.817 30.178 18.239 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.950 30.616 21.117 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.431 31.885 20.007 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.308 32.026 18.327 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.996 32.547 18.336 1.00 0.00 H new ATOM 57 N LEU A 5 21.220 29.603 18.832 1.00 0.00 N ATOM 58 CA LEU A 5 22.658 29.466 19.044 1.00 0.00 C ATOM 59 C LEU A 5 23.286 30.614 19.833 1.00 0.00 C ATOM 60 O LEU A 5 23.992 30.376 20.807 1.00 0.00 O ATOM 61 CB LEU A 5 23.255 29.365 17.642 1.00 0.00 C ATOM 62 CG LEU A 5 24.719 28.959 17.510 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.719 30.089 17.758 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.089 27.744 18.356 1.00 0.00 C ATOM 0 H LEU A 5 20.960 29.426 17.862 1.00 0.00 H new ATOM 0 HA LEU A 5 22.864 28.590 19.659 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.659 28.649 17.077 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.133 30.334 17.158 1.00 0.00 H new ATOM 0 HG LEU A 5 24.802 28.685 16.458 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.734 29.709 17.643 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.548 30.890 17.039 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.589 30.475 18.769 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.144 27.510 18.215 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.904 27.963 19.408 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.484 26.890 18.051 1.00 0.00 H new ATOM 76 N ARG A 6 22.996 31.859 19.453 1.00 0.00 N ATOM 77 CA ARG A 6 23.561 33.057 20.099 1.00 0.00 C ATOM 78 C ARG A 6 23.092 33.195 21.552 1.00 0.00 C ATOM 79 O ARG A 6 23.899 33.434 22.449 1.00 0.00 O ATOM 80 CB ARG A 6 23.238 34.281 19.222 1.00 0.00 C ATOM 81 CG ARG A 6 24.042 35.549 19.561 1.00 0.00 C ATOM 82 CD ARG A 6 23.558 36.350 20.779 1.00 0.00 C ATOM 83 NE ARG A 6 22.177 36.839 20.608 1.00 0.00 N ATOM 84 CZ ARG A 6 21.748 38.087 20.652 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.497 39.112 20.930 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.498 38.316 20.407 1.00 0.00 N ATOM 0 H ARG A 6 22.360 32.072 18.685 1.00 0.00 H new ATOM 0 HA ARG A 6 24.645 32.970 20.171 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.419 34.021 18.179 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.176 34.506 19.314 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.080 35.262 19.729 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.030 36.206 18.691 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.613 35.724 21.669 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.224 37.197 20.944 1.00 0.00 H new ATOM 0 HE ARG A 6 21.468 36.127 20.435 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.488 38.980 21.133 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.094 40.049 20.945 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.871 37.542 20.187 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.140 39.271 20.434 1.00 0.00 H new ATOM 100 N ARG A 7 21.795 32.994 21.811 1.00 0.00 N ATOM 101 CA ARG A 7 21.227 33.016 23.176 1.00 0.00 C ATOM 102 C ARG A 7 21.713 31.819 24.007 1.00 0.00 C ATOM 103 O ARG A 7 21.988 31.976 25.197 1.00 0.00 O ATOM 104 CB ARG A 7 19.692 33.092 23.080 1.00 0.00 C ATOM 105 CG ARG A 7 18.973 33.347 24.420 1.00 0.00 C ATOM 106 CD ARG A 7 19.333 34.671 25.116 1.00 0.00 C ATOM 107 NE ARG A 7 18.934 35.847 24.319 1.00 0.00 N ATOM 108 CZ ARG A 7 19.357 37.090 24.450 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.248 37.464 25.315 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 18.863 38.023 23.702 1.00 0.00 N ATOM 0 H ARG A 7 21.104 32.811 21.084 1.00 0.00 H new ATOM 0 HA ARG A 7 21.579 33.902 23.705 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.424 33.886 22.383 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.322 32.158 22.657 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.897 33.328 24.246 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.201 32.525 25.098 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.845 34.712 26.090 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.407 34.704 25.296 1.00 0.00 H new ATOM 0 HE ARG A 7 18.251 35.679 23.580 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.665 36.780 25.946 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.531 38.443 25.365 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.147 37.798 23.011 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.190 38.984 23.803 1.00 0.00 H new ATOM 124 N CYS A 8 21.885 30.658 23.375 1.00 0.00 N ATOM 125 CA CYS A 8 22.489 29.458 23.955 1.00 0.00 C ATOM 126 C CYS A 8 23.956 29.704 24.367 1.00 0.00 C ATOM 127 O CYS A 8 24.319 29.452 25.515 1.00 0.00 O ATOM 128 CB CYS A 8 22.346 28.318 22.930 1.00 0.00 C ATOM 129 SG CYS A 8 23.058 26.724 23.408 1.00 0.00 S ATOM 0 H CYS A 8 21.596 30.522 22.406 1.00 0.00 H new ATOM 0 HA CYS A 8 21.974 29.181 24.875 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.286 28.172 22.725 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.811 28.635 21.997 1.00 0.00 H new ATOM 134 N GLU A 9 24.773 30.297 23.488 1.00 0.00 N ATOM 135 CA GLU A 9 26.157 30.707 23.768 1.00 0.00 C ATOM 136 C GLU A 9 26.245 31.639 24.979 1.00 0.00 C ATOM 137 O GLU A 9 26.997 31.328 25.900 1.00 0.00 O ATOM 138 CB GLU A 9 26.799 31.370 22.531 1.00 0.00 C ATOM 139 CG GLU A 9 27.327 30.363 21.493 1.00 0.00 C ATOM 140 CD GLU A 9 28.759 29.885 21.760 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.457 29.486 20.799 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.211 29.911 22.929 1.00 0.00 O1- ATOM 0 H GLU A 9 24.482 30.512 22.534 1.00 0.00 H new ATOM 0 HA GLU A 9 26.715 29.802 24.007 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.063 32.018 22.054 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.621 32.007 22.857 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.664 29.498 21.471 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.286 30.821 20.505 1.00 0.00 H new ATOM 149 N LEU A 10 25.456 32.720 25.038 1.00 0.00 N ATOM 150 CA LEU A 10 25.445 33.664 26.170 1.00 0.00 C ATOM 151 C LEU A 10 24.979 33.007 27.482 1.00 0.00 C ATOM 152 O LEU A 10 25.475 33.344 28.563 1.00 0.00 O ATOM 153 CB LEU A 10 24.532 34.861 25.834 1.00 0.00 C ATOM 154 CG LEU A 10 25.055 35.804 24.735 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.982 36.844 24.403 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.320 36.547 25.169 1.00 0.00 C ATOM 0 H LEU A 10 24.801 32.968 24.297 1.00 0.00 H new ATOM 0 HA LEU A 10 26.470 34.000 26.324 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.558 34.478 25.527 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.374 35.442 26.743 1.00 0.00 H new ATOM 0 HG LEU A 10 25.293 35.189 23.867 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.351 37.512 23.625 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.083 36.339 24.051 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.747 37.422 25.297 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.653 37.200 24.363 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.105 37.145 26.055 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.104 35.826 25.399 1.00 0.00 H new ATOM 168 N SER A 11 24.057 32.046 27.384 1.00 0.00 N ATOM 169 CA SER A 11 23.572 31.271 28.529 1.00 0.00 C ATOM 170 C SER A 11 24.652 30.335 29.086 1.00 0.00 C ATOM 171 O SER A 11 24.846 30.278 30.301 1.00 0.00 O ATOM 172 CB SER A 11 22.323 30.465 28.159 1.00 0.00 C ATOM 173 OG SER A 11 21.285 31.320 27.715 1.00 0.00 O ATOM 0 H SER A 11 23.622 31.782 26.500 1.00 0.00 H new ATOM 0 HA SER A 11 23.313 31.988 29.308 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.567 29.746 27.377 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.985 29.893 29.023 1.00 0.00 H new ATOM 0 HG SER A 11 21.536 31.721 26.857 1.00 0.00 H new ATOM 179 N CYS A 12 25.402 29.649 28.218 1.00 0.00 N ATOM 180 CA CYS A 12 26.545 28.821 28.613 1.00 0.00 C ATOM 181 C CYS A 12 27.752 29.660 29.078 1.00 0.00 C ATOM 182 O CYS A 12 28.461 29.251 30.001 1.00 0.00 O ATOM 183 CB CYS A 12 26.929 27.915 27.439 1.00 0.00 C ATOM 184 SG CYS A 12 25.647 26.751 26.891 1.00 0.00 S ATOM 0 H CYS A 12 25.231 29.653 27.212 1.00 0.00 H new ATOM 0 HA CYS A 12 26.249 28.217 29.470 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.207 28.545 26.594 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.816 27.346 27.718 1.00 0.00 H new ATOM 189 N ARG A 13 27.957 30.862 28.514 1.00 0.00 N ATOM 190 CA ARG A 13 29.052 31.795 28.860 1.00 0.00 C ATOM 191 C ARG A 13 29.025 32.211 30.330 1.00 0.00 C ATOM 192 O ARG A 13 30.073 32.338 30.964 1.00 0.00 O ATOM 193 CB ARG A 13 28.965 33.027 27.938 1.00 0.00 C ATOM 194 CG ARG A 13 30.292 33.777 27.781 1.00 0.00 C ATOM 195 CD ARG A 13 30.248 34.764 26.602 1.00 0.00 C ATOM 196 NE ARG A 13 30.239 34.058 25.306 1.00 0.00 N ATOM 197 CZ ARG A 13 29.996 34.548 24.106 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.662 35.788 23.894 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.082 33.775 23.066 1.00 0.00 N ATOM 0 H ARG A 13 27.348 31.226 27.781 1.00 0.00 H new ATOM 0 HA ARG A 13 30.001 31.281 28.708 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.619 32.709 26.954 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.215 33.713 28.333 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.516 34.317 28.701 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.099 33.061 27.627 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.359 35.390 26.683 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.111 35.428 26.650 1.00 0.00 H new ATOM 0 HE ARG A 13 30.448 33.060 25.343 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.577 36.434 24.678 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.485 36.113 22.944 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.336 32.794 23.180 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.895 34.149 22.136 1.00 0.00 H new ATOM 213 N SER A 14 27.822 32.290 30.904 1.00 0.00 N ATOM 214 CA SER A 14 27.601 32.501 32.339 1.00 0.00 C ATOM 215 C SER A 14 28.204 31.381 33.208 1.00 0.00 C ATOM 216 O SER A 14 28.692 31.662 34.300 1.00 0.00 O ATOM 217 CB SER A 14 26.099 32.650 32.623 1.00 0.00 C ATOM 218 OG SER A 14 25.547 33.706 31.849 1.00 0.00 O ATOM 0 H SER A 14 26.955 32.207 30.373 1.00 0.00 H new ATOM 0 HA SER A 14 28.119 33.421 32.611 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.585 31.716 32.393 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.942 32.848 33.683 1.00 0.00 H new ATOM 0 HG SER A 14 24.589 33.786 32.041 1.00 0.00 H new ATOM 224 N LEU A 15 28.259 30.137 32.716 1.00 0.00 N ATOM 225 CA LEU A 15 28.976 29.005 33.344 1.00 0.00 C ATOM 226 C LEU A 15 30.473 28.949 32.954 1.00 0.00 C ATOM 227 O LEU A 15 31.275 28.271 33.598 1.00 0.00 O ATOM 228 CB LEU A 15 28.290 27.681 32.937 1.00 0.00 C ATOM 229 CG LEU A 15 26.753 27.628 33.036 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.259 26.236 32.643 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.249 27.951 34.442 1.00 0.00 C ATOM 0 H LEU A 15 27.795 29.876 31.846 1.00 0.00 H new ATOM 0 HA LEU A 15 28.932 29.152 34.423 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.571 27.457 31.908 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.697 26.884 33.559 1.00 0.00 H new ATOM 0 HG LEU A 15 26.362 28.384 32.355 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.172 26.202 32.714 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.563 26.018 31.619 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.690 25.494 33.315 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.160 27.900 34.459 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.657 27.229 35.150 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.570 28.954 34.722 1.00 0.00 H new ATOM 243 N GLY A 16 30.842 29.637 31.868 1.00 0.00 N ATOM 244 CA GLY A 16 32.162 29.639 31.229 1.00 0.00 C ATOM 245 C GLY A 16 32.217 28.748 29.986 1.00 0.00 C ATOM 246 O GLY A 16 33.199 28.785 29.246 1.00 0.00 O ATOM 0 H GLY A 16 30.184 30.246 31.381 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.425 30.660 30.951 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.909 29.301 31.947 1.00 0.00 H new ATOM 250 N LEU A 17 31.164 27.970 29.731 1.00 0.00 N ATOM 251 CA LEU A 17 31.073 27.046 28.602 1.00 0.00 C ATOM 252 C LEU A 17 30.666 27.768 27.309 1.00 0.00 C ATOM 253 O LEU A 17 30.190 28.903 27.340 1.00 0.00 O ATOM 254 CB LEU A 17 30.087 25.906 28.925 1.00 0.00 C ATOM 255 CG LEU A 17 30.246 25.230 30.291 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.207 24.129 30.482 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.639 24.637 30.499 1.00 0.00 C ATOM 0 H LEU A 17 30.331 27.966 30.319 1.00 0.00 H new ATOM 0 HA LEU A 17 32.063 26.620 28.438 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.074 26.302 28.856 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.184 25.142 28.153 1.00 0.00 H new ATOM 0 HG LEU A 17 30.097 26.016 31.032 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.343 23.666 31.459 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.207 24.558 30.419 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.328 23.375 29.704 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.693 24.172 31.483 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.834 23.887 29.732 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.385 25.428 30.430 1.00 0.00 H new ATOM 269 N LEU A 18 30.835 27.105 26.169 1.00 0.00 N ATOM 270 CA LEU A 18 30.278 27.546 24.887 1.00 0.00 C ATOM 271 C LEU A 18 28.900 26.898 24.717 1.00 0.00 C ATOM 272 O LEU A 18 28.643 25.875 25.343 1.00 0.00 O ATOM 273 CB LEU A 18 31.188 27.161 23.711 1.00 0.00 C ATOM 274 CG LEU A 18 32.583 27.816 23.671 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.586 27.255 24.689 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.185 27.577 22.288 1.00 0.00 C ATOM 0 H LEU A 18 31.367 26.237 26.105 1.00 0.00 H new ATOM 0 HA LEU A 18 30.196 28.633 24.889 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.320 26.079 23.723 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.670 27.408 22.785 1.00 0.00 H new ATOM 0 HG LEU A 18 32.425 28.867 23.911 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.538 27.776 24.587 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.200 27.400 25.698 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.733 26.191 24.506 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.174 28.033 22.238 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.270 26.505 22.108 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.541 28.022 21.529 1.00 0.00 H new ATOM 288 N GLY A 19 28.031 27.447 23.871 1.00 0.00 N ATOM 289 CA GLY A 19 26.721 26.869 23.532 1.00 0.00 C ATOM 290 C GLY A 19 26.614 26.464 22.061 1.00 0.00 C ATOM 291 O GLY A 19 27.104 27.184 21.199 1.00 0.00 O ATOM 0 H GLY A 19 28.217 28.326 23.388 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.542 25.995 24.159 1.00 0.00 H new ATOM 0 HA3 GLY A 19 25.939 27.593 23.763 1.00 0.00 H new ATOM 295 N LYS A 20 25.989 25.319 21.762 1.00 0.00 N ATOM 296 CA LYS A 20 25.788 24.739 20.424 1.00 0.00 C ATOM 297 C LYS A 20 24.397 24.116 20.276 1.00 0.00 C ATOM 298 O LYS A 20 23.851 23.575 21.237 1.00 0.00 O ATOM 299 CB LYS A 20 26.897 23.697 20.145 1.00 0.00 C ATOM 300 CG LYS A 20 28.331 24.255 20.247 1.00 0.00 C ATOM 301 CD LYS A 20 28.589 25.343 19.204 1.00 0.00 C ATOM 302 CE LYS A 20 29.894 26.094 19.484 1.00 0.00 C ATOM 303 NZ LYS A 20 29.828 27.479 18.970 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.584 24.734 22.493 1.00 0.00 H new ATOM 0 HA LYS A 20 25.852 25.540 19.687 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.790 22.872 20.849 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.750 23.285 19.147 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.493 24.662 21.245 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.047 23.445 20.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.633 24.894 18.212 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.757 26.047 19.199 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.086 26.109 20.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.728 25.569 19.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.673 27.677 18.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.977 27.591 18.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.787 28.144 19.769 1.00 0.00 H new ATOM 317 N CYS A 21 23.818 24.183 19.076 1.00 0.00 N ATOM 318 CA CYS A 21 22.532 23.550 18.766 1.00 0.00 C ATOM 319 C CYS A 21 22.743 22.130 18.210 1.00 0.00 C ATOM 320 O CYS A 21 23.221 21.959 17.087 1.00 0.00 O ATOM 321 CB CYS A 21 21.742 24.444 17.800 1.00 0.00 C ATOM 322 SG CYS A 21 21.258 26.063 18.469 1.00 0.00 S ATOM 0 H CYS A 21 24.229 24.681 18.286 1.00 0.00 H new ATOM 0 HA CYS A 21 21.947 23.443 19.679 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.342 24.603 16.904 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.842 23.912 17.491 1.00 0.00 H new ATOM 327 N ILE A 22 22.381 21.105 18.991 1.00 0.00 N ATOM 328 CA ILE A 22 22.603 19.681 18.675 1.00 0.00 C ATOM 329 C ILE A 22 21.258 18.940 18.660 1.00 0.00 C ATOM 330 O ILE A 22 20.653 18.719 19.715 1.00 0.00 O ATOM 331 CB ILE A 22 23.602 19.043 19.676 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.934 19.813 19.843 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.872 17.573 19.304 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.814 19.912 18.589 1.00 0.00 C ATOM 0 H ILE A 22 21.912 21.243 19.886 1.00 0.00 H new ATOM 0 HA ILE A 22 23.049 19.598 17.684 1.00 0.00 H new ATOM 0 HB ILE A 22 23.113 19.100 20.648 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.707 20.823 20.184 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.512 19.332 20.632 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.575 17.141 20.016 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.937 17.013 19.331 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.295 17.523 18.301 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.720 20.472 18.823 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.083 18.910 18.253 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.265 20.424 17.799 1.00 0.00 H new ATOM 346 N GLY A 23 20.769 18.563 17.474 1.00 0.00 N ATOM 347 CA GLY A 23 19.441 17.957 17.305 1.00 0.00 C ATOM 348 C GLY A 23 18.298 18.929 17.633 1.00 0.00 C ATOM 349 O GLY A 23 17.341 18.554 18.312 1.00 0.00 O ATOM 0 H GLY A 23 21.284 18.669 16.600 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.333 17.610 16.277 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.362 17.080 17.948 1.00 0.00 H new ATOM 353 N GLU A 24 18.417 20.184 17.189 1.00 0.00 N ATOM 354 CA GLU A 24 17.483 21.292 17.437 1.00 0.00 C ATOM 355 C GLU A 24 17.291 21.688 18.922 1.00 0.00 C ATOM 356 O GLU A 24 16.287 22.303 19.289 1.00 0.00 O ATOM 357 CB GLU A 24 16.165 21.064 16.673 1.00 0.00 C ATOM 358 CG GLU A 24 16.339 20.470 15.262 1.00 0.00 C ATOM 359 CD GLU A 24 17.224 21.298 14.326 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.070 22.538 14.266 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.076 20.716 13.612 1.00 0.00 O1- ATOM 0 H GLU A 24 19.210 20.472 16.616 1.00 0.00 H new ATOM 0 HA GLU A 24 17.959 22.185 17.031 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.531 20.398 17.258 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.638 22.015 16.591 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.764 19.471 15.353 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.356 20.358 14.806 1.00 0.00 H new ATOM 368 N GLU A 25 18.267 21.378 19.784 1.00 0.00 N ATOM 369 CA GLU A 25 18.287 21.706 21.221 1.00 0.00 C ATOM 370 C GLU A 25 19.652 22.272 21.659 1.00 0.00 C ATOM 371 O GLU A 25 20.699 21.757 21.259 1.00 0.00 O ATOM 372 CB GLU A 25 17.901 20.457 22.037 1.00 0.00 C ATOM 373 CG GLU A 25 17.846 20.711 23.555 1.00 0.00 C ATOM 374 CD GLU A 25 17.374 19.492 24.365 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.031 19.648 25.563 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.351 18.354 23.842 1.00 0.00 O1- ATOM 0 H GLU A 25 19.101 20.870 19.490 1.00 0.00 H new ATOM 0 HA GLU A 25 17.555 22.491 21.411 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.928 20.099 21.701 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.620 19.663 21.835 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.836 21.006 23.902 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.177 21.549 23.751 1.00 0.00 H new ATOM 383 N CYS A 26 19.649 23.316 22.494 1.00 0.00 N ATOM 384 CA CYS A 26 20.855 23.922 23.063 1.00 0.00 C ATOM 385 C CYS A 26 21.586 22.967 24.023 1.00 0.00 C ATOM 386 O CYS A 26 20.975 22.463 24.965 1.00 0.00 O ATOM 387 CB CYS A 26 20.444 25.210 23.796 1.00 0.00 C ATOM 388 SG CYS A 26 21.746 26.006 24.782 1.00 0.00 S ATOM 0 H CYS A 26 18.789 23.772 22.799 1.00 0.00 H new ATOM 0 HA CYS A 26 21.553 24.145 22.256 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.083 25.927 23.058 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.605 24.980 24.453 1.00 0.00 H new ATOM 393 N LYS A 27 22.901 22.796 23.847 1.00 0.00 N ATOM 394 CA LYS A 27 23.805 22.082 24.768 1.00 0.00 C ATOM 395 C LYS A 27 25.093 22.890 24.966 1.00 0.00 C ATOM 396 O LYS A 27 25.557 23.533 24.022 1.00 0.00 O ATOM 397 CB LYS A 27 24.095 20.680 24.204 1.00 0.00 C ATOM 398 CG LYS A 27 24.687 19.734 25.261 1.00 0.00 C ATOM 399 CD LYS A 27 25.112 18.373 24.694 1.00 0.00 C ATOM 400 CE LYS A 27 23.952 17.561 24.097 1.00 0.00 C ATOM 401 NZ LYS A 27 24.427 16.254 23.580 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.387 23.164 23.029 1.00 0.00 H new ATOM 0 HA LYS A 27 23.334 21.969 25.745 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.173 20.251 23.812 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.788 20.764 23.367 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.551 20.212 25.722 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.951 19.577 26.049 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.867 18.530 23.924 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.581 17.790 25.486 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.188 17.399 24.857 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.485 18.127 23.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.624 15.726 23.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.139 16.412 22.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.851 15.707 24.356 1.00 0.00 H new ATOM 415 N CYS A 28 25.676 22.864 26.167 1.00 0.00 N ATOM 416 CA CYS A 28 26.960 23.527 26.417 1.00 0.00 C ATOM 417 C CYS A 28 28.158 22.587 26.193 1.00 0.00 C ATOM 418 O CYS A 28 28.055 21.378 26.416 1.00 0.00 O ATOM 419 CB CYS A 28 27.006 24.164 27.813 1.00 0.00 C ATOM 420 SG CYS A 28 25.626 25.252 28.275 1.00 0.00 S ATOM 0 H CYS A 28 25.281 22.392 26.981 1.00 0.00 H new ATOM 0 HA CYS A 28 27.043 24.328 25.683 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.065 23.362 28.549 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.930 24.737 27.892 1.00 0.00 H new ATOM 425 N VAL A 29 29.307 23.143 25.789 1.00 0.00 N ATOM 426 CA VAL A 29 30.554 22.410 25.479 1.00 0.00 C ATOM 427 C VAL A 29 31.791 23.156 26.007 1.00 0.00 C ATOM 428 O VAL A 29 31.767 24.381 26.151 1.00 0.00 O ATOM 429 CB VAL A 29 30.678 22.105 23.965 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.434 21.404 23.398 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.934 23.348 23.105 1.00 0.00 C ATOM 0 H VAL A 29 29.404 24.151 25.663 1.00 0.00 H new ATOM 0 HA VAL A 29 30.503 21.453 25.997 1.00 0.00 H new ATOM 0 HB VAL A 29 31.543 21.445 23.909 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.576 21.215 22.334 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.281 20.458 23.918 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.561 22.041 23.540 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.009 23.056 22.057 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.110 24.051 23.228 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.865 23.821 23.418 1.00 0.00 H new ATOM 441 N TYR A 30 32.872 22.440 26.338 1.00 0.00 N ATOM 442 CA TYR A 30 34.066 23.031 26.975 1.00 0.00 C ATOM 443 C TYR A 30 35.106 23.635 26.007 1.00 0.00 C ATOM 444 O TYR A 30 35.877 24.501 26.432 1.00 0.00 O ATOM 445 CB TYR A 30 34.774 21.981 27.845 1.00 0.00 C ATOM 446 CG TYR A 30 34.031 21.467 29.067 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.371 20.223 29.026 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.082 22.187 30.278 1.00 0.00 C ATOM 449 CE1 TYR A 30 32.767 19.695 30.184 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.471 21.667 31.437 1.00 0.00 C ATOM 451 CZ TYR A 30 32.822 20.416 31.393 1.00 0.00 C ATOM 452 OH TYR A 30 32.241 19.914 32.516 1.00 0.00 O ATOM 0 H TYR A 30 32.949 21.436 26.174 1.00 0.00 H new ATOM 0 HA TYR A 30 33.676 23.860 27.565 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.014 21.126 27.213 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.721 22.405 28.180 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.328 19.670 28.099 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.590 23.139 30.318 1.00 0.00 H new ATOM 0 HE1 TYR A 30 32.263 18.740 30.145 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.500 22.227 32.360 1.00 0.00 H new ATOM 0 HH TYR A 30 32.374 20.538 33.260 1.00 0.00 H new ATOM 462 N ASN A 31 35.183 23.174 24.747 1.00 0.00 N ATOM 463 CA ASN A 31 36.258 23.493 23.781 1.00 0.00 C ATOM 464 C ASN A 31 35.762 23.807 22.368 1.00 0.00 C ATOM 465 O ASN A 31 36.294 24.768 21.771 1.00 0.00 O ATOM 466 CB ASN A 31 37.288 22.340 23.714 1.00 0.00 C ATOM 467 CG ASN A 31 38.012 22.053 25.011 1.00 0.00 C ATOM 468 OD1 ASN A 31 39.048 22.628 25.317 1.00 0.00 O ATOM 469 ND2 ASN A 31 37.525 21.124 25.790 1.00 0.00 N ATOM 470 OXT ASN A 31 34.917 23.040 21.842 1.00 0.00 O1- ATOM 0 H ASN A 31 34.478 22.549 24.356 1.00 0.00 H new ATOM 0 HA ASN A 31 36.722 24.404 24.160 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.775 21.433 23.393 1.00 0.00 H new ATOM 0 HB3 ASN A 31 38.026 22.577 22.948 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.008 20.878 26.654 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.661 20.645 25.534 1.00 0.00 H new