USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 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=-0.022) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 22.100 20.713 21.488 1.00 0.00 N ATOM 34 CA CYS A 3 23.141 21.600 22.019 1.00 0.00 C ATOM 35 C CYS A 3 22.569 22.696 22.944 1.00 0.00 C ATOM 36 O CYS A 3 21.599 23.361 22.583 1.00 0.00 O ATOM 37 CB CYS A 3 23.852 22.241 20.832 1.00 0.00 C ATOM 38 SG CYS A 3 24.713 21.096 19.740 1.00 0.00 S ATOM 0 HA CYS A 3 23.829 21.011 22.626 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.118 22.794 20.246 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.571 22.968 21.210 1.00 0.00 H new ATOM 43 N ASN A 4 23.178 22.928 24.111 1.00 0.00 N ATOM 44 CA ASN A 4 22.882 24.070 24.991 1.00 0.00 C ATOM 45 C ASN A 4 23.497 25.397 24.463 1.00 0.00 C ATOM 46 O ASN A 4 24.167 26.116 25.207 1.00 0.00 O ATOM 47 CB ASN A 4 23.335 23.747 26.432 1.00 0.00 C ATOM 48 CG ASN A 4 22.648 22.562 27.092 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.448 22.345 26.983 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.383 21.771 27.831 1.00 0.00 N ATOM 0 H ASN A 4 23.906 22.316 24.481 1.00 0.00 H new ATOM 0 HA ASN A 4 21.804 24.230 24.997 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.409 23.561 26.422 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.170 24.629 27.051 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.956 20.979 28.312 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.383 21.946 27.926 1.00 0.00 H new ATOM 57 N LEU A 5 23.346 25.711 23.168 1.00 0.00 N ATOM 58 CA LEU A 5 24.076 26.804 22.506 1.00 0.00 C ATOM 59 C LEU A 5 23.776 28.208 23.074 1.00 0.00 C ATOM 60 O LEU A 5 24.710 28.988 23.276 1.00 0.00 O ATOM 61 CB LEU A 5 23.842 26.721 20.986 1.00 0.00 C ATOM 62 CG LEU A 5 24.700 27.695 20.151 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.195 27.373 20.232 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.282 27.626 18.683 1.00 0.00 C ATOM 0 H LEU A 5 22.710 25.211 22.546 1.00 0.00 H new ATOM 0 HA LEU A 5 25.136 26.662 22.719 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.046 25.703 20.655 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.790 26.918 20.782 1.00 0.00 H new ATOM 0 HG LEU A 5 24.535 28.691 20.563 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.754 28.087 19.627 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.526 27.438 21.269 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.371 26.365 19.858 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.891 28.316 18.098 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.425 26.611 18.311 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.232 27.902 18.590 1.00 0.00 H new ATOM 76 N ARG A 6 22.517 28.517 23.421 1.00 0.00 N ATOM 77 CA ARG A 6 22.128 29.782 24.081 1.00 0.00 C ATOM 78 C ARG A 6 22.778 29.949 25.458 1.00 0.00 C ATOM 79 O ARG A 6 23.114 31.073 25.832 1.00 0.00 O ATOM 80 CB ARG A 6 20.591 29.891 24.153 1.00 0.00 C ATOM 81 CG ARG A 6 20.127 31.236 24.739 1.00 0.00 C ATOM 82 CD ARG A 6 18.622 31.484 24.599 1.00 0.00 C ATOM 83 NE ARG A 6 17.818 30.588 25.449 1.00 0.00 N ATOM 84 CZ ARG A 6 16.571 30.775 25.846 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.869 31.834 25.554 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.011 29.865 26.578 1.00 0.00 N ATOM 0 H ARG A 6 21.729 27.892 23.251 1.00 0.00 H new ATOM 0 HA ARG A 6 22.504 30.605 23.473 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.173 29.769 23.154 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.200 29.077 24.763 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.396 31.274 25.795 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.667 32.043 24.244 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.402 32.519 24.859 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.331 31.349 23.557 1.00 0.00 H new ATOM 0 HE ARG A 6 18.273 29.731 25.765 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.279 32.577 24.988 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.910 31.919 25.891 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.531 29.026 26.836 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.050 29.987 26.896 1.00 0.00 H new ATOM 100 N ARG A 7 23.002 28.857 26.201 1.00 0.00 N ATOM 101 CA ARG A 7 23.814 28.875 27.437 1.00 0.00 C ATOM 102 C ARG A 7 25.310 29.023 27.126 1.00 0.00 C ATOM 103 O ARG A 7 26.011 29.806 27.762 1.00 0.00 O ATOM 104 CB ARG A 7 23.534 27.608 28.266 1.00 0.00 C ATOM 105 CG ARG A 7 23.958 27.809 29.732 1.00 0.00 C ATOM 106 CD ARG A 7 23.874 26.515 30.548 1.00 0.00 C ATOM 107 NE ARG A 7 22.515 25.938 30.558 1.00 0.00 N ATOM 108 CZ ARG A 7 22.196 24.707 30.902 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.078 23.859 31.336 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 20.966 24.312 30.811 1.00 0.00 N ATOM 0 H ARG A 7 22.629 27.937 25.968 1.00 0.00 H new ATOM 0 HA ARG A 7 23.527 29.746 28.026 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.472 27.365 28.220 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.073 26.762 27.839 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.979 28.189 29.763 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.322 28.566 30.191 1.00 0.00 H new ATOM 0 HD2 ARG A 7 24.572 25.785 30.138 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.188 26.715 31.573 1.00 0.00 H new ATOM 0 HE ARG A 7 21.751 26.550 30.272 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.056 24.138 31.420 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.793 22.914 31.593 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.248 24.953 30.474 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.715 23.360 31.076 1.00 0.00 H new ATOM 124 N CYS A 8 25.785 28.330 26.099 1.00 0.00 N ATOM 125 CA CYS A 8 27.187 28.285 25.700 1.00 0.00 C ATOM 126 C CYS A 8 27.716 29.648 25.234 1.00 0.00 C ATOM 127 O CYS A 8 28.803 30.048 25.649 1.00 0.00 O ATOM 128 CB CYS A 8 27.322 27.195 24.629 1.00 0.00 C ATOM 129 SG CYS A 8 29.003 26.638 24.270 1.00 0.00 S ATOM 0 H CYS A 8 25.184 27.764 25.500 1.00 0.00 H new ATOM 0 HA CYS A 8 27.811 28.039 26.559 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.734 26.332 24.942 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.878 27.565 23.705 1.00 0.00 H new ATOM 134 N GLU A 9 26.940 30.425 24.467 1.00 0.00 N ATOM 135 CA GLU A 9 27.359 31.772 24.050 1.00 0.00 C ATOM 136 C GLU A 9 27.611 32.709 25.249 1.00 0.00 C ATOM 137 O GLU A 9 28.543 33.510 25.191 1.00 0.00 O ATOM 138 CB GLU A 9 26.389 32.387 23.015 1.00 0.00 C ATOM 139 CG GLU A 9 25.001 32.758 23.554 1.00 0.00 C ATOM 140 CD GLU A 9 24.129 33.579 22.585 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.146 34.192 23.072 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.364 33.606 21.351 1.00 0.00 O1- ATOM 0 H GLU A 9 26.021 30.146 24.123 1.00 0.00 H new ATOM 0 HA GLU A 9 28.320 31.657 23.548 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.850 33.283 22.598 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.265 31.681 22.194 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.470 31.842 23.811 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.125 33.324 24.477 1.00 0.00 H new ATOM 149 N LEU A 10 26.865 32.584 26.358 1.00 0.00 N ATOM 150 CA LEU A 10 27.066 33.430 27.548 1.00 0.00 C ATOM 151 C LEU A 10 28.104 32.852 28.528 1.00 0.00 C ATOM 152 O LEU A 10 28.850 33.603 29.161 1.00 0.00 O ATOM 153 CB LEU A 10 25.706 33.798 28.186 1.00 0.00 C ATOM 154 CG LEU A 10 25.111 32.840 29.242 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.572 33.187 30.662 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.584 32.920 29.229 1.00 0.00 C ATOM 0 H LEU A 10 26.113 31.902 26.456 1.00 0.00 H new ATOM 0 HA LEU A 10 27.517 34.370 27.229 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.810 34.780 28.648 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.978 33.900 27.381 1.00 0.00 H new ATOM 0 HG LEU A 10 25.459 31.840 28.981 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.128 32.487 31.370 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.659 33.120 30.718 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.257 34.201 30.909 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.178 32.240 29.978 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.271 33.939 29.456 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.213 32.638 28.244 1.00 0.00 H new ATOM 168 N SER A 11 28.198 31.522 28.624 1.00 0.00 N ATOM 169 CA SER A 11 29.115 30.833 29.544 1.00 0.00 C ATOM 170 C SER A 11 30.556 30.772 29.016 1.00 0.00 C ATOM 171 O SER A 11 31.502 30.969 29.779 1.00 0.00 O ATOM 172 CB SER A 11 28.569 29.447 29.874 1.00 0.00 C ATOM 173 OG SER A 11 29.281 28.891 30.955 1.00 0.00 O ATOM 0 H SER A 11 27.635 30.885 28.060 1.00 0.00 H new ATOM 0 HA SER A 11 29.168 31.418 30.462 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.510 29.515 30.122 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.651 28.798 29.002 1.00 0.00 H new ATOM 0 HG SER A 11 28.922 28.002 31.160 1.00 0.00 H new ATOM 179 N CYS A 12 30.754 30.668 27.696 1.00 0.00 N ATOM 180 CA CYS A 12 32.073 30.860 27.079 1.00 0.00 C ATOM 181 C CYS A 12 32.474 32.343 27.075 1.00 0.00 C ATOM 182 O CYS A 12 33.652 32.675 27.242 1.00 0.00 O ATOM 183 CB CYS A 12 32.060 30.301 25.655 1.00 0.00 C ATOM 184 SG CYS A 12 31.790 28.516 25.578 1.00 0.00 S ATOM 0 H CYS A 12 30.012 30.450 27.031 1.00 0.00 H new ATOM 0 HA CYS A 12 32.815 30.321 27.669 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.279 30.803 25.084 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.009 30.537 25.173 1.00 0.00 H new ATOM 189 N ARG A 13 31.487 33.251 27.001 1.00 0.00 N ATOM 190 CA ARG A 13 31.715 34.703 27.126 1.00 0.00 C ATOM 191 C ARG A 13 32.169 35.103 28.534 1.00 0.00 C ATOM 192 O ARG A 13 32.772 36.163 28.672 1.00 0.00 O ATOM 193 CB ARG A 13 30.472 35.469 26.640 1.00 0.00 C ATOM 194 CG ARG A 13 30.593 37.003 26.657 1.00 0.00 C ATOM 195 CD ARG A 13 29.418 37.659 25.916 1.00 0.00 C ATOM 196 NE ARG A 13 28.128 37.421 26.595 1.00 0.00 N ATOM 197 CZ ARG A 13 26.970 37.090 26.053 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.797 36.842 24.787 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.936 37.002 26.834 1.00 0.00 N ATOM 0 H ARG A 13 30.509 33.001 26.853 1.00 0.00 H new ATOM 0 HA ARG A 13 32.546 34.984 26.479 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.245 35.151 25.623 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.623 35.182 27.261 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.620 37.357 27.687 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.532 37.302 26.192 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.593 38.732 25.838 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.369 37.269 24.899 1.00 0.00 H new ATOM 0 HE ARG A 13 28.132 37.525 27.610 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.587 36.898 24.144 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.872 36.592 24.438 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.034 37.186 27.832 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.026 36.749 26.449 1.00 0.00 H new ATOM 213 N SER A 14 32.025 34.238 29.544 1.00 0.00 N ATOM 214 CA SER A 14 32.611 34.439 30.880 1.00 0.00 C ATOM 215 C SER A 14 34.138 34.616 30.810 1.00 0.00 C ATOM 216 O SER A 14 34.683 35.568 31.374 1.00 0.00 O ATOM 217 CB SER A 14 32.228 33.264 31.793 1.00 0.00 C ATOM 218 OG SER A 14 32.635 33.475 33.128 1.00 0.00 O ATOM 0 H SER A 14 31.495 33.371 29.460 1.00 0.00 H new ATOM 0 HA SER A 14 32.207 35.360 31.300 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.148 33.118 31.762 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.684 32.349 31.416 1.00 0.00 H new ATOM 0 HG SER A 14 32.371 32.706 33.676 1.00 0.00 H new ATOM 224 N LEU A 15 34.812 33.775 30.015 1.00 0.00 N ATOM 225 CA LEU A 15 36.243 33.881 29.684 1.00 0.00 C ATOM 226 C LEU A 15 36.539 34.881 28.542 1.00 0.00 C ATOM 227 O LEU A 15 37.680 35.318 28.375 1.00 0.00 O ATOM 228 CB LEU A 15 36.762 32.481 29.290 1.00 0.00 C ATOM 229 CG LEU A 15 36.508 31.353 30.310 1.00 0.00 C ATOM 230 CD1 LEU A 15 37.082 30.043 29.772 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.141 31.644 31.671 1.00 0.00 C ATOM 0 H LEU A 15 34.363 32.975 29.569 1.00 0.00 H new ATOM 0 HA LEU A 15 36.754 34.263 30.568 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.302 32.198 28.343 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.836 32.550 29.114 1.00 0.00 H new ATOM 0 HG LEU A 15 35.429 31.280 30.450 1.00 0.00 H new ATOM 0 HD11 LEU A 15 36.903 29.245 30.492 1.00 0.00 H new ATOM 0 HD12 LEU A 15 36.598 29.795 28.827 1.00 0.00 H new ATOM 0 HD13 LEU A 15 38.155 30.154 29.612 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.933 30.819 32.353 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.219 31.755 31.555 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.723 32.565 32.077 1.00 0.00 H new ATOM 243 N GLY A 16 35.517 35.229 27.753 1.00 0.00 N ATOM 244 CA GLY A 16 35.594 36.074 26.554 1.00 0.00 C ATOM 245 C GLY A 16 35.617 35.302 25.223 1.00 0.00 C ATOM 246 O GLY A 16 35.722 35.930 24.168 1.00 0.00 O ATOM 0 H GLY A 16 34.566 34.914 27.942 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.742 36.753 26.550 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.492 36.689 26.617 1.00 0.00 H new ATOM 250 N LEU A 17 35.512 33.967 25.256 1.00 0.00 N ATOM 251 CA LEU A 17 35.516 33.101 24.068 1.00 0.00 C ATOM 252 C LEU A 17 34.158 33.052 23.350 1.00 0.00 C ATOM 253 O LEU A 17 33.112 33.390 23.915 1.00 0.00 O ATOM 254 CB LEU A 17 35.965 31.669 24.439 1.00 0.00 C ATOM 255 CG LEU A 17 37.354 31.528 25.088 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.831 30.076 25.063 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.439 32.371 24.411 1.00 0.00 C ATOM 0 H LEU A 17 35.420 33.447 26.129 1.00 0.00 H new ATOM 0 HA LEU A 17 36.229 33.543 23.372 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.226 31.246 25.120 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.949 31.062 23.534 1.00 0.00 H new ATOM 0 HG LEU A 17 37.217 31.885 26.109 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.814 30.008 25.528 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.126 29.452 25.612 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.893 29.731 24.031 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.389 32.220 24.923 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.537 32.069 23.368 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.164 33.425 24.460 1.00 0.00 H new ATOM 269 N LEU A 18 34.189 32.584 22.101 1.00 0.00 N ATOM 270 CA LEU A 18 33.003 32.236 21.315 1.00 0.00 C ATOM 271 C LEU A 18 32.445 30.881 21.782 1.00 0.00 C ATOM 272 O LEU A 18 33.213 29.986 22.144 1.00 0.00 O ATOM 273 CB LEU A 18 33.368 32.215 19.818 1.00 0.00 C ATOM 274 CG LEU A 18 33.843 33.571 19.258 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.390 33.397 17.844 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.704 34.589 19.204 1.00 0.00 C ATOM 0 H LEU A 18 35.062 32.433 21.595 1.00 0.00 H new ATOM 0 HA LEU A 18 32.224 32.984 21.464 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.152 31.475 19.658 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.498 31.886 19.249 1.00 0.00 H new ATOM 0 HG LEU A 18 34.621 33.937 19.928 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.722 34.362 17.461 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.232 32.705 17.862 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.608 33.000 17.198 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.077 35.532 18.804 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.909 34.212 18.561 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.312 34.751 20.208 1.00 0.00 H new ATOM 288 N GLY A 19 31.119 30.731 21.771 1.00 0.00 N ATOM 289 CA GLY A 19 30.415 29.497 22.140 1.00 0.00 C ATOM 290 C GLY A 19 29.944 28.714 20.913 1.00 0.00 C ATOM 291 O GLY A 19 29.364 29.299 19.989 1.00 0.00 O ATOM 0 H GLY A 19 30.487 31.483 21.498 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.075 28.869 22.739 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.556 29.743 22.764 1.00 0.00 H new ATOM 295 N LYS A 20 30.181 27.399 20.903 1.00 0.00 N ATOM 296 CA LYS A 20 29.948 26.477 19.777 1.00 0.00 C ATOM 297 C LYS A 20 29.546 25.078 20.274 1.00 0.00 C ATOM 298 O LYS A 20 29.681 24.777 21.459 1.00 0.00 O ATOM 299 CB LYS A 20 31.245 26.429 18.938 1.00 0.00 C ATOM 300 CG LYS A 20 31.020 26.155 17.447 1.00 0.00 C ATOM 301 CD LYS A 20 30.547 27.417 16.725 1.00 0.00 C ATOM 302 CE LYS A 20 31.713 28.364 16.423 1.00 0.00 C ATOM 303 NZ LYS A 20 31.272 29.490 15.576 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.560 26.920 21.720 1.00 0.00 H new ATOM 0 HA LYS A 20 29.119 26.832 19.164 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.769 27.378 19.046 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.898 25.656 19.343 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.946 25.798 16.995 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.280 25.363 17.326 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.052 27.140 15.794 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.808 27.933 17.338 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.127 28.746 17.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.511 27.817 15.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.079 30.118 15.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.899 29.123 14.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.527 30.024 16.068 1.00 0.00 H new ATOM 317 N CYS A 21 29.061 24.201 19.391 1.00 0.00 N ATOM 318 CA CYS A 21 28.705 22.826 19.746 1.00 0.00 C ATOM 319 C CYS A 21 29.215 21.786 18.734 1.00 0.00 C ATOM 320 O CYS A 21 28.764 21.744 17.587 1.00 0.00 O ATOM 321 CB CYS A 21 27.187 22.736 19.899 1.00 0.00 C ATOM 322 SG CYS A 21 26.603 21.119 20.465 1.00 0.00 S ATOM 0 H CYS A 21 28.904 24.425 18.408 1.00 0.00 H new ATOM 0 HA CYS A 21 29.198 22.586 20.688 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.857 23.498 20.605 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.721 22.965 18.941 1.00 0.00 H new ATOM 327 N ILE A 22 30.080 20.876 19.192 1.00 0.00 N ATOM 328 CA ILE A 22 30.686 19.812 18.362 1.00 0.00 C ATOM 329 C ILE A 22 29.705 18.684 17.981 1.00 0.00 C ATOM 330 O ILE A 22 29.905 17.985 16.984 1.00 0.00 O ATOM 331 CB ILE A 22 31.947 19.279 19.075 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.773 18.347 18.162 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.625 18.582 20.409 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.223 18.169 18.630 1.00 0.00 C ATOM 0 H ILE A 22 30.388 20.851 20.164 1.00 0.00 H new ATOM 0 HA ILE A 22 30.968 20.252 17.406 1.00 0.00 H new ATOM 0 HB ILE A 22 32.553 20.156 19.305 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.290 17.371 18.119 1.00 0.00 H new ATOM 0 HG13 ILE A 22 32.772 18.748 17.149 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.549 18.227 20.866 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.136 19.288 21.080 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.962 17.736 20.227 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.747 17.503 17.945 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.722 19.138 18.647 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.232 17.739 19.632 1.00 0.00 H new ATOM 346 N GLY A 23 28.621 18.528 18.744 1.00 0.00 N ATOM 347 CA GLY A 23 27.529 17.586 18.470 1.00 0.00 C ATOM 348 C GLY A 23 26.373 17.689 19.469 1.00 0.00 C ATOM 349 O GLY A 23 25.237 17.967 19.086 1.00 0.00 O ATOM 0 H GLY A 23 28.473 19.069 19.596 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.148 17.765 17.465 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.923 16.570 18.485 1.00 0.00 H new ATOM 353 N GLU A 24 26.666 17.506 20.758 1.00 0.00 N ATOM 354 CA GLU A 24 25.706 17.550 21.878 1.00 0.00 C ATOM 355 C GLU A 24 26.267 18.335 23.089 1.00 0.00 C ATOM 356 O GLU A 24 25.577 18.534 24.090 1.00 0.00 O ATOM 357 CB GLU A 24 25.308 16.106 22.286 1.00 0.00 C ATOM 358 CG GLU A 24 24.736 15.256 21.133 1.00 0.00 C ATOM 359 CD GLU A 24 24.582 13.763 21.464 1.00 0.00 C ATOM 360 OE1 GLU A 24 25.324 12.941 20.857 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.701 13.366 22.260 1.00 0.00 O1- ATOM 0 H GLU A 24 27.618 17.314 21.070 1.00 0.00 H new ATOM 0 HA GLU A 24 24.816 18.083 21.542 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.184 15.602 22.694 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.569 16.157 23.085 1.00 0.00 H new ATOM 0 HG2 GLU A 24 23.762 15.656 20.851 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.386 15.358 20.264 1.00 0.00 H new ATOM 368 N GLU A 25 27.515 18.813 23.003 1.00 0.00 N ATOM 369 CA GLU A 25 28.304 19.393 24.097 1.00 0.00 C ATOM 370 C GLU A 25 28.817 20.804 23.763 1.00 0.00 C ATOM 371 O GLU A 25 29.300 21.051 22.653 1.00 0.00 O ATOM 372 CB GLU A 25 29.485 18.461 24.416 1.00 0.00 C ATOM 373 CG GLU A 25 29.033 17.107 24.986 1.00 0.00 C ATOM 374 CD GLU A 25 30.116 16.039 24.828 1.00 0.00 C ATOM 375 OE1 GLU A 25 30.977 15.905 25.732 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.107 15.302 23.811 1.00 0.00 O1- ATOM 0 H GLU A 25 28.028 18.805 22.122 1.00 0.00 H new ATOM 0 HA GLU A 25 27.654 19.489 24.967 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.066 18.293 23.509 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.146 18.950 25.132 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.785 17.221 26.041 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.125 16.783 24.478 1.00 0.00 H new ATOM 383 N CYS A 26 28.748 21.727 24.730 1.00 0.00 N ATOM 384 CA CYS A 26 29.270 23.094 24.592 1.00 0.00 C ATOM 385 C CYS A 26 30.806 23.131 24.561 1.00 0.00 C ATOM 386 O CYS A 26 31.468 22.620 25.468 1.00 0.00 O ATOM 387 CB CYS A 26 28.723 23.959 25.739 1.00 0.00 C ATOM 388 SG CYS A 26 29.503 25.585 25.942 1.00 0.00 S ATOM 0 H CYS A 26 28.324 21.545 25.640 1.00 0.00 H new ATOM 0 HA CYS A 26 28.933 23.494 23.636 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.655 24.107 25.580 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.833 23.405 26.671 1.00 0.00 H new ATOM 393 N LYS A 27 31.357 23.764 23.521 1.00 0.00 N ATOM 394 CA LYS A 27 32.769 24.081 23.312 1.00 0.00 C ATOM 395 C LYS A 27 32.985 25.603 23.355 1.00 0.00 C ATOM 396 O LYS A 27 32.254 26.349 22.704 1.00 0.00 O ATOM 397 CB LYS A 27 33.191 23.542 21.934 1.00 0.00 C ATOM 398 CG LYS A 27 32.970 22.038 21.686 1.00 0.00 C ATOM 399 CD LYS A 27 33.874 21.103 22.502 1.00 0.00 C ATOM 400 CE LYS A 27 33.267 20.595 23.819 1.00 0.00 C ATOM 401 NZ LYS A 27 34.064 19.478 24.391 1.00 0.00 N1+ ATOM 0 H LYS A 27 30.782 24.092 22.745 1.00 0.00 H new ATOM 0 HA LYS A 27 33.367 23.622 24.099 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.647 24.097 21.170 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.250 23.759 21.793 1.00 0.00 H new ATOM 0 HG2 LYS A 27 31.930 21.798 21.909 1.00 0.00 H new ATOM 0 HG3 LYS A 27 33.125 21.834 20.627 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.133 20.243 21.884 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.803 21.626 22.726 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.217 21.413 24.537 1.00 0.00 H new ATOM 0 HE3 LYS A 27 32.244 20.261 23.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 33.627 19.159 25.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.090 18.688 23.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.033 19.804 24.580 1.00 0.00 H new ATOM 415 N CYS A 28 34.026 26.044 24.057 1.00 0.00 N ATOM 416 CA CYS A 28 34.517 27.425 24.050 1.00 0.00 C ATOM 417 C CYS A 28 35.761 27.524 23.158 1.00 0.00 C ATOM 418 O CYS A 28 36.653 26.677 23.265 1.00 0.00 O ATOM 419 CB CYS A 28 34.776 27.884 25.486 1.00 0.00 C ATOM 420 SG CYS A 28 33.361 27.724 26.606 1.00 0.00 S ATOM 0 H CYS A 28 34.570 25.433 24.666 1.00 0.00 H new ATOM 0 HA CYS A 28 33.768 28.096 23.630 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.608 27.308 25.891 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.090 28.928 25.467 1.00 0.00 H new ATOM 425 N VAL A 29 35.817 28.515 22.265 1.00 0.00 N ATOM 426 CA VAL A 29 36.839 28.591 21.203 1.00 0.00 C ATOM 427 C VAL A 29 37.312 30.026 20.902 1.00 0.00 C ATOM 428 O VAL A 29 36.545 30.980 21.071 1.00 0.00 O ATOM 429 CB VAL A 29 36.367 27.900 19.903 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.432 26.372 20.012 1.00 0.00 C ATOM 431 CG2 VAL A 29 34.946 28.290 19.474 1.00 0.00 C ATOM 0 H VAL A 29 35.156 29.292 22.253 1.00 0.00 H new ATOM 0 HA VAL A 29 37.700 28.051 21.598 1.00 0.00 H new ATOM 0 HB VAL A 29 37.062 28.255 19.143 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.092 25.926 19.078 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.459 26.065 20.208 1.00 0.00 H new ATOM 0 HG13 VAL A 29 35.791 26.038 20.828 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.687 27.765 18.555 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.241 28.017 20.259 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.900 29.366 19.303 1.00 0.00 H new ATOM 441 N PRO A 30 38.578 30.198 20.462 1.00 0.00 N ATOM 442 CA PRO A 30 39.161 31.506 20.163 1.00 0.00 C ATOM 443 C PRO A 30 38.679 32.089 18.824 1.00 0.00 C ATOM 444 O PRO A 30 38.116 31.392 17.972 1.00 0.00 O ATOM 445 CB PRO A 30 40.676 31.284 20.197 1.00 0.00 C ATOM 446 CG PRO A 30 40.844 29.835 19.752 1.00 0.00 C ATOM 447 CD PRO A 30 39.579 29.151 20.267 1.00 0.00 C ATOM 0 HA PRO A 30 38.847 32.253 20.892 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.196 31.970 19.528 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.081 31.445 21.196 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.929 29.756 18.668 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.743 29.387 20.176 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.225 28.407 19.554 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.777 28.627 21.202 1.00 0.00 H new