USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 180:sc= 0 USER MOD Single : A 14 SER OG : rot -63:sc= 1.27 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 20.690 23.660 26.820 1.00 0.00 N ATOM 34 CA CYS A 3 21.581 24.655 26.211 1.00 0.00 C ATOM 35 C CYS A 3 22.301 25.535 27.256 1.00 0.00 C ATOM 36 O CYS A 3 21.753 25.859 28.312 1.00 0.00 O ATOM 37 CB CYS A 3 20.809 25.488 25.174 1.00 0.00 C ATOM 38 SG CYS A 3 21.878 26.514 24.120 1.00 0.00 S ATOM 0 HA CYS A 3 22.377 24.118 25.694 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.227 24.817 24.542 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.100 26.132 25.694 1.00 0.00 H new ATOM 43 N ASN A 4 23.526 25.975 26.939 1.00 0.00 N ATOM 44 CA ASN A 4 24.384 26.843 27.759 1.00 0.00 C ATOM 45 C ASN A 4 23.999 28.338 27.622 1.00 0.00 C ATOM 46 O ASN A 4 24.838 29.197 27.320 1.00 0.00 O ATOM 47 CB ASN A 4 25.869 26.583 27.420 1.00 0.00 C ATOM 48 CG ASN A 4 26.334 25.143 27.544 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.888 24.581 26.605 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.167 24.513 28.683 1.00 0.00 N ATOM 0 H ASN A 4 23.970 25.722 26.056 1.00 0.00 H new ATOM 0 HA ASN A 4 24.227 26.593 28.808 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.053 26.917 26.399 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.485 27.201 28.073 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.498 23.554 28.789 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.706 24.982 29.463 1.00 0.00 H new ATOM 57 N LEU A 5 22.707 28.641 27.775 1.00 0.00 N ATOM 58 CA LEU A 5 22.117 29.965 27.521 1.00 0.00 C ATOM 59 C LEU A 5 22.671 31.101 28.415 1.00 0.00 C ATOM 60 O LEU A 5 22.940 32.186 27.897 1.00 0.00 O ATOM 61 CB LEU A 5 20.580 29.855 27.611 1.00 0.00 C ATOM 62 CG LEU A 5 19.811 31.137 27.223 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.840 31.397 25.719 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.347 31.020 27.646 1.00 0.00 C ATOM 0 H LEU A 5 22.020 27.955 28.088 1.00 0.00 H new ATOM 0 HA LEU A 5 22.412 30.260 26.514 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.250 29.042 26.964 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.309 29.581 28.631 1.00 0.00 H new ATOM 0 HG LEU A 5 20.305 31.962 27.735 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.286 32.309 25.497 1.00 0.00 H new ATOM 0 HD12 LEU A 5 20.873 31.510 25.389 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.382 30.558 25.196 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.814 31.929 27.368 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.891 30.165 27.147 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.290 30.882 28.726 1.00 0.00 H new ATOM 76 N ARG A 6 22.905 30.879 29.717 1.00 0.00 N ATOM 77 CA ARG A 6 23.425 31.898 30.650 1.00 0.00 C ATOM 78 C ARG A 6 24.861 32.309 30.311 1.00 0.00 C ATOM 79 O ARG A 6 25.214 33.483 30.453 1.00 0.00 O ATOM 80 CB ARG A 6 23.299 31.354 32.083 1.00 0.00 C ATOM 81 CG ARG A 6 23.515 32.422 33.163 1.00 0.00 C ATOM 82 CD ARG A 6 23.207 31.851 34.552 1.00 0.00 C ATOM 83 NE ARG A 6 24.246 30.909 35.002 1.00 0.00 N ATOM 84 CZ ARG A 6 24.289 30.277 36.162 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.380 29.670 36.512 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.276 30.241 36.983 1.00 0.00 N ATOM 0 H ARG A 6 22.737 29.976 30.160 1.00 0.00 H new ATOM 0 HA ARG A 6 22.834 32.809 30.558 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.310 30.914 32.211 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.025 30.553 32.225 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.545 32.778 33.130 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.874 33.281 32.966 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.122 32.667 35.269 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.242 31.344 34.530 1.00 0.00 H new ATOM 0 HE ARG A 6 25.010 30.726 34.352 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.192 29.684 35.895 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.426 29.179 37.405 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.405 30.713 36.740 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.355 29.741 37.868 1.00 0.00 H new ATOM 100 N ARG A 7 25.666 31.367 29.799 1.00 0.00 N ATOM 101 CA ARG A 7 26.984 31.647 29.205 1.00 0.00 C ATOM 102 C ARG A 7 26.870 32.311 27.826 1.00 0.00 C ATOM 103 O ARG A 7 27.610 33.251 27.552 1.00 0.00 O ATOM 104 CB ARG A 7 27.826 30.366 29.121 1.00 0.00 C ATOM 105 CG ARG A 7 28.458 29.966 30.466 1.00 0.00 C ATOM 106 CD ARG A 7 29.531 28.894 30.224 1.00 0.00 C ATOM 107 NE ARG A 7 30.274 28.565 31.452 1.00 0.00 N ATOM 108 CZ ARG A 7 31.528 28.154 31.524 1.00 0.00 C ATOM 109 NH1 ARG A 7 32.265 27.934 30.475 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 32.076 27.938 32.680 1.00 0.00 N ATOM 0 H ARG A 7 25.419 30.378 29.785 1.00 0.00 H new ATOM 0 HA ARG A 7 27.488 32.355 29.863 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.198 29.549 28.765 1.00 0.00 H new ATOM 0 HB3 ARG A 7 28.616 30.506 28.383 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.901 30.838 30.946 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.692 29.585 31.142 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.060 27.992 29.834 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.228 29.245 29.463 1.00 0.00 H new ATOM 0 HE ARG A 7 29.771 28.664 32.334 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.880 28.078 29.542 1.00 0.00 H new ATOM 0 HH12 ARG A 7 33.228 27.617 30.586 1.00 0.00 H new ATOM 0 HH21 ARG A 7 31.539 28.085 33.535 1.00 0.00 H new ATOM 0 HH22 ARG A 7 33.044 27.621 32.734 1.00 0.00 H new ATOM 124 N CYS A 8 25.909 31.908 26.990 1.00 0.00 N ATOM 125 CA CYS A 8 25.652 32.538 25.686 1.00 0.00 C ATOM 126 C CYS A 8 25.311 34.036 25.837 1.00 0.00 C ATOM 127 O CYS A 8 25.859 34.878 25.128 1.00 0.00 O ATOM 128 CB CYS A 8 24.540 31.753 24.970 1.00 0.00 C ATOM 129 SG CYS A 8 24.007 32.389 23.355 1.00 0.00 S ATOM 0 H CYS A 8 25.282 31.131 27.198 1.00 0.00 H new ATOM 0 HA CYS A 8 26.555 32.501 25.077 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.880 30.726 24.836 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.671 31.718 25.626 1.00 0.00 H new ATOM 134 N GLU A 9 24.490 34.393 26.831 1.00 0.00 N ATOM 135 CA GLU A 9 24.211 35.786 27.212 1.00 0.00 C ATOM 136 C GLU A 9 25.488 36.573 27.556 1.00 0.00 C ATOM 137 O GLU A 9 25.690 37.672 27.035 1.00 0.00 O ATOM 138 CB GLU A 9 23.238 35.799 28.404 1.00 0.00 C ATOM 139 CG GLU A 9 21.781 35.520 27.995 1.00 0.00 C ATOM 140 CD GLU A 9 21.005 36.799 27.650 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.613 37.775 27.143 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.776 36.834 27.919 1.00 0.00 O1- ATOM 0 H GLU A 9 23.991 33.712 27.404 1.00 0.00 H new ATOM 0 HA GLU A 9 23.761 36.283 26.353 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.554 35.052 29.132 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.291 36.769 28.899 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.772 34.851 27.134 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.273 35.000 28.808 1.00 0.00 H new ATOM 149 N LEU A 10 26.377 36.010 28.378 1.00 0.00 N ATOM 150 CA LEU A 10 27.606 36.623 28.851 1.00 0.00 C ATOM 151 C LEU A 10 28.683 36.699 27.743 1.00 0.00 C ATOM 152 O LEU A 10 29.467 37.651 27.698 1.00 0.00 O ATOM 153 CB LEU A 10 27.977 35.775 30.081 1.00 0.00 C ATOM 154 CG LEU A 10 29.381 35.988 30.622 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.588 37.406 31.162 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.658 34.990 31.747 1.00 0.00 C ATOM 0 H LEU A 10 26.246 35.068 28.746 1.00 0.00 H new ATOM 0 HA LEU A 10 27.503 37.672 29.127 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.263 35.989 30.877 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.861 34.722 29.823 1.00 0.00 H new ATOM 0 HG LEU A 10 30.070 35.837 29.791 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.606 37.508 31.537 1.00 0.00 H new ATOM 0 HD12 LEU A 10 29.422 38.128 30.362 1.00 0.00 H new ATOM 0 HD13 LEU A 10 28.883 37.593 31.972 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.666 35.146 32.132 1.00 0.00 H new ATOM 0 HD22 LEU A 10 28.936 35.137 32.550 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.570 33.974 31.362 1.00 0.00 H new ATOM 168 N SER A 11 28.680 35.756 26.797 1.00 0.00 N ATOM 169 CA SER A 11 29.484 35.809 25.569 1.00 0.00 C ATOM 170 C SER A 11 29.074 36.987 24.674 1.00 0.00 C ATOM 171 O SER A 11 29.931 37.650 24.083 1.00 0.00 O ATOM 172 CB SER A 11 29.350 34.480 24.812 1.00 0.00 C ATOM 173 OG SER A 11 30.079 34.518 23.598 1.00 0.00 O ATOM 0 H SER A 11 28.106 34.915 26.863 1.00 0.00 H new ATOM 0 HA SER A 11 30.527 35.964 25.846 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.714 33.663 25.435 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.299 34.279 24.604 1.00 0.00 H new ATOM 0 HG SER A 11 29.982 33.662 23.131 1.00 0.00 H new ATOM 179 N CYS A 12 27.781 37.310 24.608 1.00 0.00 N ATOM 180 CA CYS A 12 27.275 38.455 23.843 1.00 0.00 C ATOM 181 C CYS A 12 27.410 39.787 24.596 1.00 0.00 C ATOM 182 O CYS A 12 27.716 40.808 23.977 1.00 0.00 O ATOM 183 CB CYS A 12 25.842 38.163 23.406 1.00 0.00 C ATOM 184 SG CYS A 12 25.736 36.660 22.414 1.00 0.00 S ATOM 0 H CYS A 12 27.050 36.783 25.086 1.00 0.00 H new ATOM 0 HA CYS A 12 27.894 38.583 22.955 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.207 38.063 24.286 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.459 39.006 22.831 1.00 0.00 H new ATOM 189 N ARG A 13 27.333 39.773 25.936 1.00 0.00 N ATOM 190 CA ARG A 13 27.662 40.927 26.793 1.00 0.00 C ATOM 191 C ARG A 13 29.049 41.491 26.470 1.00 0.00 C ATOM 192 O ARG A 13 29.211 42.712 26.424 1.00 0.00 O ATOM 193 CB ARG A 13 27.585 40.494 28.264 1.00 0.00 C ATOM 194 CG ARG A 13 27.697 41.662 29.260 1.00 0.00 C ATOM 195 CD ARG A 13 28.015 41.151 30.670 1.00 0.00 C ATOM 196 NE ARG A 13 26.988 40.223 31.166 1.00 0.00 N ATOM 197 CZ ARG A 13 26.781 39.868 32.415 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.560 40.200 33.400 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.739 39.154 32.704 1.00 0.00 N ATOM 0 H ARG A 13 27.037 38.951 26.463 1.00 0.00 H new ATOM 0 HA ARG A 13 26.940 41.722 26.604 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.642 39.975 28.432 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.383 39.779 28.465 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.477 42.350 28.934 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.763 42.223 29.275 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.983 40.650 30.664 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.098 41.997 31.352 1.00 0.00 H new ATOM 0 HE ARG A 13 26.370 39.811 30.467 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.388 40.769 33.226 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.343 39.892 34.348 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.092 38.875 31.967 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.566 38.871 33.669 1.00 0.00 H new ATOM 213 N SER A 14 30.009 40.616 26.142 1.00 0.00 N ATOM 214 CA SER A 14 31.368 41.016 25.739 1.00 0.00 C ATOM 215 C SER A 14 31.399 41.957 24.519 1.00 0.00 C ATOM 216 O SER A 14 32.291 42.803 24.425 1.00 0.00 O ATOM 217 CB SER A 14 32.260 39.789 25.501 1.00 0.00 C ATOM 218 OG SER A 14 32.069 39.211 24.221 1.00 0.00 O ATOM 0 H SER A 14 29.866 39.606 26.148 1.00 0.00 H new ATOM 0 HA SER A 14 31.768 41.588 26.576 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.305 40.078 25.612 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.053 39.041 26.267 1.00 0.00 H new ATOM 0 HG SER A 14 31.151 38.877 24.146 1.00 0.00 H new ATOM 224 N LEU A 15 30.404 41.861 23.627 1.00 0.00 N ATOM 225 CA LEU A 15 30.220 42.690 22.430 1.00 0.00 C ATOM 226 C LEU A 15 29.108 43.754 22.576 1.00 0.00 C ATOM 227 O LEU A 15 28.806 44.454 21.609 1.00 0.00 O ATOM 228 CB LEU A 15 29.978 41.776 21.212 1.00 0.00 C ATOM 229 CG LEU A 15 31.051 40.703 20.948 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.712 39.966 19.653 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.457 41.287 20.812 1.00 0.00 C ATOM 0 H LEU A 15 29.666 41.164 23.727 1.00 0.00 H new ATOM 0 HA LEU A 15 31.136 43.263 22.283 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.018 41.277 21.343 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.893 42.402 20.324 1.00 0.00 H new ATOM 0 HG LEU A 15 31.049 40.033 21.808 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.467 39.204 19.459 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.735 39.492 19.749 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.691 40.675 18.826 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.169 40.482 20.627 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.480 41.990 19.980 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.726 41.805 21.732 1.00 0.00 H new ATOM 243 N GLY A 16 28.509 43.905 23.764 1.00 0.00 N ATOM 244 CA GLY A 16 27.536 44.964 24.082 1.00 0.00 C ATOM 245 C GLY A 16 26.065 44.663 23.753 1.00 0.00 C ATOM 246 O GLY A 16 25.244 45.585 23.808 1.00 0.00 O ATOM 0 H GLY A 16 28.690 43.281 24.550 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.609 45.186 25.147 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.828 45.868 23.547 1.00 0.00 H new ATOM 250 N LEU A 17 25.699 43.413 23.445 1.00 0.00 N ATOM 251 CA LEU A 17 24.332 43.002 23.069 1.00 0.00 C ATOM 252 C LEU A 17 23.879 41.713 23.792 1.00 0.00 C ATOM 253 O LEU A 17 24.617 41.173 24.618 1.00 0.00 O ATOM 254 CB LEU A 17 24.213 42.977 21.530 1.00 0.00 C ATOM 255 CG LEU A 17 24.809 41.782 20.777 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.465 41.866 19.287 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.326 41.689 20.873 1.00 0.00 C ATOM 0 H LEU A 17 26.359 42.636 23.449 1.00 0.00 H new ATOM 0 HA LEU A 17 23.613 43.741 23.424 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.154 43.036 21.277 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.684 43.882 21.145 1.00 0.00 H new ATOM 0 HG LEU A 17 24.374 40.903 21.253 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.895 41.011 18.766 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.382 41.860 19.163 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.873 42.787 18.871 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.673 40.819 20.316 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.773 42.590 20.454 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.619 41.591 21.918 1.00 0.00 H new ATOM 269 N LEU A 18 22.642 41.264 23.557 1.00 0.00 N ATOM 270 CA LEU A 18 22.034 40.102 24.225 1.00 0.00 C ATOM 271 C LEU A 18 22.443 38.779 23.559 1.00 0.00 C ATOM 272 O LEU A 18 22.833 38.768 22.391 1.00 0.00 O ATOM 273 CB LEU A 18 20.499 40.244 24.230 1.00 0.00 C ATOM 274 CG LEU A 18 19.946 41.546 24.838 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.428 41.584 24.681 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.266 41.675 26.323 1.00 0.00 C ATOM 0 H LEU A 18 22.019 41.707 22.882 1.00 0.00 H new ATOM 0 HA LEU A 18 22.401 40.078 25.251 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.143 40.166 23.203 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.077 39.402 24.779 1.00 0.00 H new ATOM 0 HG LEU A 18 20.422 42.369 24.305 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.041 42.507 25.113 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.171 41.542 23.623 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.988 40.730 25.196 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.854 42.610 26.704 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.826 40.837 26.864 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.347 41.670 26.464 1.00 0.00 H new ATOM 288 N GLY A 19 22.311 37.650 24.265 1.00 0.00 N ATOM 289 CA GLY A 19 22.533 36.307 23.710 1.00 0.00 C ATOM 290 C GLY A 19 21.244 35.489 23.612 1.00 0.00 C ATOM 291 O GLY A 19 20.313 35.686 24.400 1.00 0.00 O ATOM 0 H GLY A 19 22.044 37.642 25.249 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.978 36.397 22.719 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.250 35.774 24.334 1.00 0.00 H new ATOM 295 N LYS A 20 21.189 34.540 22.670 1.00 0.00 N ATOM 296 CA LYS A 20 20.036 33.643 22.474 1.00 0.00 C ATOM 297 C LYS A 20 20.466 32.282 21.921 1.00 0.00 C ATOM 298 O LYS A 20 21.235 32.212 20.961 1.00 0.00 O ATOM 299 CB LYS A 20 19.025 34.336 21.538 1.00 0.00 C ATOM 300 CG LYS A 20 17.604 33.762 21.682 1.00 0.00 C ATOM 301 CD LYS A 20 16.627 34.320 20.634 1.00 0.00 C ATOM 302 CE LYS A 20 16.446 35.843 20.713 1.00 0.00 C ATOM 303 NZ LYS A 20 15.765 36.365 19.505 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.951 34.369 22.013 1.00 0.00 H new ATOM 0 HA LYS A 20 19.566 33.448 23.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.006 35.404 21.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.356 34.226 20.505 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.645 32.676 21.592 1.00 0.00 H new ATOM 0 HG3 LYS A 20 17.226 33.986 22.680 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.985 34.056 19.639 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.657 33.840 20.762 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.865 36.097 21.600 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.419 36.322 20.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.656 37.396 19.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.333 36.142 18.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.827 35.924 19.417 1.00 0.00 H new ATOM 317 N CYS A 21 19.975 31.197 22.523 1.00 0.00 N ATOM 318 CA CYS A 21 20.119 29.849 21.969 1.00 0.00 C ATOM 319 C CYS A 21 18.983 29.548 20.972 1.00 0.00 C ATOM 320 O CYS A 21 17.797 29.666 21.304 1.00 0.00 O ATOM 321 CB CYS A 21 20.207 28.826 23.107 1.00 0.00 C ATOM 322 SG CYS A 21 20.705 27.168 22.583 1.00 0.00 S ATOM 0 H CYS A 21 19.467 31.228 23.407 1.00 0.00 H new ATOM 0 HA CYS A 21 21.048 29.780 21.403 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.917 29.188 23.850 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.236 28.762 23.598 1.00 0.00 H new ATOM 327 N ILE A 22 19.341 29.170 19.743 1.00 0.00 N ATOM 328 CA ILE A 22 18.423 28.924 18.613 1.00 0.00 C ATOM 329 C ILE A 22 18.193 27.404 18.420 1.00 0.00 C ATOM 330 O ILE A 22 18.106 26.893 17.299 1.00 0.00 O ATOM 331 CB ILE A 22 18.918 29.654 17.331 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.576 31.038 17.575 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.775 29.832 16.310 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.674 32.101 18.222 1.00 0.00 C ATOM 0 H ILE A 22 20.318 29.019 19.491 1.00 0.00 H new ATOM 0 HA ILE A 22 17.446 29.350 18.839 1.00 0.00 H new ATOM 0 HB ILE A 22 19.694 28.996 16.941 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.452 30.897 18.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.933 31.423 16.620 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.153 30.345 15.426 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.387 28.854 16.024 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.976 30.422 16.758 1.00 0.00 H new ATOM 0 HD11 ILE A 22 19.235 33.027 18.346 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.810 32.283 17.583 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.337 31.748 19.196 1.00 0.00 H new ATOM 346 N GLY A 23 18.190 26.655 19.530 1.00 0.00 N ATOM 347 CA GLY A 23 18.181 25.189 19.575 1.00 0.00 C ATOM 348 C GLY A 23 19.514 24.563 19.166 1.00 0.00 C ATOM 349 O GLY A 23 20.190 23.920 19.971 1.00 0.00 O ATOM 0 H GLY A 23 18.194 27.073 20.460 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.930 24.865 20.585 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.396 24.817 18.917 1.00 0.00 H new ATOM 353 N GLU A 24 19.901 24.757 17.909 1.00 0.00 N ATOM 354 CA GLU A 24 21.105 24.185 17.295 1.00 0.00 C ATOM 355 C GLU A 24 22.406 24.868 17.745 1.00 0.00 C ATOM 356 O GLU A 24 23.449 24.217 17.842 1.00 0.00 O ATOM 357 CB GLU A 24 20.920 24.296 15.769 1.00 0.00 C ATOM 358 CG GLU A 24 22.125 23.889 14.912 1.00 0.00 C ATOM 359 CD GLU A 24 22.622 22.461 15.156 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.835 22.218 14.945 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.817 21.553 15.480 1.00 0.00 O1- ATOM 0 H GLU A 24 19.368 25.338 17.262 1.00 0.00 H new ATOM 0 HA GLU A 24 21.212 23.148 17.614 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.070 23.678 15.481 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.661 25.327 15.529 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.859 23.993 13.860 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.943 24.583 15.104 1.00 0.00 H new ATOM 368 N GLU A 25 22.362 26.177 18.000 1.00 0.00 N ATOM 369 CA GLU A 25 23.541 27.021 18.209 1.00 0.00 C ATOM 370 C GLU A 25 23.213 28.317 18.976 1.00 0.00 C ATOM 371 O GLU A 25 22.079 28.803 18.954 1.00 0.00 O ATOM 372 CB GLU A 25 24.182 27.328 16.837 1.00 0.00 C ATOM 373 CG GLU A 25 23.284 28.088 15.838 1.00 0.00 C ATOM 374 CD GLU A 25 23.721 27.925 14.368 1.00 0.00 C ATOM 375 OE1 GLU A 25 24.923 27.700 14.086 1.00 0.00 O ATOM 376 OE2 GLU A 25 22.858 28.056 13.463 1.00 0.00 O1- ATOM 0 H GLU A 25 21.485 26.692 18.069 1.00 0.00 H new ATOM 0 HA GLU A 25 24.249 26.477 18.835 1.00 0.00 H new ATOM 0 HB2 GLU A 25 25.088 27.912 17.001 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.488 26.387 16.380 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.258 27.736 15.944 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.286 29.148 16.094 1.00 0.00 H new ATOM 383 N CYS A 26 24.213 28.890 19.651 1.00 0.00 N ATOM 384 CA CYS A 26 24.154 30.230 20.253 1.00 0.00 C ATOM 385 C CYS A 26 24.478 31.327 19.216 1.00 0.00 C ATOM 386 O CYS A 26 25.363 31.137 18.370 1.00 0.00 O ATOM 387 CB CYS A 26 25.150 30.279 21.427 1.00 0.00 C ATOM 388 SG CYS A 26 25.544 31.921 22.107 1.00 0.00 S ATOM 0 H CYS A 26 25.109 28.426 19.799 1.00 0.00 H new ATOM 0 HA CYS A 26 23.143 30.421 20.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.753 29.664 22.235 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.081 29.815 21.101 1.00 0.00 H new ATOM 393 N LYS A 27 23.805 32.484 19.315 1.00 0.00 N ATOM 394 CA LYS A 27 24.142 33.729 18.595 1.00 0.00 C ATOM 395 C LYS A 27 23.715 34.976 19.376 1.00 0.00 C ATOM 396 O LYS A 27 22.881 34.891 20.280 1.00 0.00 O ATOM 397 CB LYS A 27 23.607 33.718 17.161 1.00 0.00 C ATOM 398 CG LYS A 27 22.107 33.974 17.046 1.00 0.00 C ATOM 399 CD LYS A 27 21.704 33.831 15.578 1.00 0.00 C ATOM 400 CE LYS A 27 20.254 34.267 15.447 1.00 0.00 C ATOM 401 NZ LYS A 27 19.750 34.052 14.072 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.987 32.585 19.915 1.00 0.00 H new ATOM 0 HA LYS A 27 25.228 33.775 18.519 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.138 34.474 16.582 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.834 32.753 16.709 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.553 33.266 17.662 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.864 34.972 17.411 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.345 34.444 14.945 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.823 32.799 15.248 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.639 33.709 16.153 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.164 35.321 15.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.758 34.359 14.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.323 34.604 13.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.814 33.042 13.833 1.00 0.00 H new ATOM 415 N CYS A 28 24.292 36.130 19.038 1.00 0.00 N ATOM 416 CA CYS A 28 23.954 37.406 19.671 1.00 0.00 C ATOM 417 C CYS A 28 22.892 38.204 18.897 1.00 0.00 C ATOM 418 O CYS A 28 22.790 38.107 17.670 1.00 0.00 O ATOM 419 CB CYS A 28 25.226 38.219 19.923 1.00 0.00 C ATOM 420 SG CYS A 28 26.578 37.290 20.688 1.00 0.00 S ATOM 0 H CYS A 28 25.008 36.207 18.316 1.00 0.00 H new ATOM 0 HA CYS A 28 23.491 37.183 20.632 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.575 38.626 18.974 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.979 39.067 20.562 1.00 0.00 H new ATOM 425 N VAL A 29 22.102 39.001 19.622 1.00 0.00 N ATOM 426 CA VAL A 29 20.937 39.753 19.116 1.00 0.00 C ATOM 427 C VAL A 29 20.842 41.143 19.778 1.00 0.00 C ATOM 428 O VAL A 29 21.280 41.305 20.920 1.00 0.00 O ATOM 429 CB VAL A 29 19.626 38.956 19.304 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.648 37.611 18.565 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.271 38.702 20.772 1.00 0.00 C ATOM 0 H VAL A 29 22.258 39.150 20.619 1.00 0.00 H new ATOM 0 HA VAL A 29 21.081 39.901 18.046 1.00 0.00 H new ATOM 0 HB VAL A 29 18.858 39.597 18.871 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.705 37.090 18.729 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.786 37.784 17.498 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.469 37.002 18.943 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.340 38.138 20.829 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.070 38.132 21.246 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.150 39.655 21.287 1.00 0.00 H new ATOM 441 N PRO A 30 20.325 42.176 19.081 1.00 0.00 N ATOM 442 CA PRO A 30 20.334 43.558 19.569 1.00 0.00 C ATOM 443 C PRO A 30 19.470 43.784 20.823 1.00 0.00 C ATOM 444 O PRO A 30 18.339 43.295 20.913 1.00 0.00 O ATOM 445 CB PRO A 30 19.874 44.419 18.386 1.00 0.00 C ATOM 446 CG PRO A 30 19.048 43.451 17.541 1.00 0.00 C ATOM 447 CD PRO A 30 19.777 42.126 17.734 1.00 0.00 C ATOM 0 HA PRO A 30 21.335 43.829 19.904 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.280 45.271 18.717 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.720 44.818 17.827 1.00 0.00 H new ATOM 0 HG2 PRO A 30 18.014 43.397 17.882 1.00 0.00 H new ATOM 0 HG3 PRO A 30 19.023 43.750 16.493 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.096 41.283 17.619 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.567 42.001 16.993 1.00 0.00 H new ATOM 455 N ALA A 31 20.005 44.567 21.768 1.00 0.00 N ATOM 456 CA ALA A 31 19.376 44.937 23.043 1.00 0.00 C ATOM 457 C ALA A 31 18.220 45.936 22.895 1.00 0.00 C ATOM 458 O ALA A 31 18.386 46.978 22.222 1.00 0.00 O ATOM 459 CB ALA A 31 20.472 45.464 23.984 1.00 0.00 C ATOM 460 OXT ALA A 31 17.146 45.700 23.490 1.00 0.00 O1- ATOM 0 H ALA A 31 20.932 44.979 21.660 1.00 0.00 H new ATOM 0 HA ALA A 31 18.910 44.047 23.466 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.028 45.745 24.939 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.218 44.686 24.146 1.00 0.00 H new ATOM 0 HB3 ALA A 31 20.949 46.335 23.535 1.00 0.00 H new