USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 8 CYS SG : rot -99:sc= -31.7! USER MOD Set 1.2: A 26 CYS SG : rot -170:sc= -17.8! USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -2.74! C(o=-2.7!,f=-6.8!) USER MOD Single : A 11 SER OG : rot -96:sc= 0.903 USER MOD Single : A 14 SER OG : rot -96:sc= 1.13 USER MOD Single : A 20 LYS NZ :NH3+ -128:sc= 0.393 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= -0.0456 (180deg=-0.409) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -3.454 -1.956 -4.655 1.00 1.00 N ATOM 32 CA CYS A 3 -4.080 -2.871 -3.715 1.00 1.00 C ATOM 33 C CYS A 3 -4.108 -4.264 -4.344 1.00 1.00 C ATOM 34 O CYS A 3 -4.046 -4.399 -5.565 1.00 1.00 O ATOM 35 CB CYS A 3 -5.480 -2.398 -3.313 1.00 1.00 C ATOM 36 SG CYS A 3 -6.801 -2.807 -4.513 1.00 1.00 S ATOM 0 HA CYS A 3 -3.499 -2.902 -2.793 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.735 -2.839 -2.349 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.457 -1.317 -3.173 1.00 1.00 H new ATOM 41 N ASN A 4 -4.202 -5.266 -3.482 1.00 1.00 N ATOM 42 CA ASN A 4 -4.238 -6.646 -3.938 1.00 1.00 C ATOM 43 C ASN A 4 -5.570 -6.909 -4.645 1.00 1.00 C ATOM 44 O ASN A 4 -6.585 -7.146 -3.995 1.00 1.00 O ATOM 45 CB ASN A 4 -4.125 -7.617 -2.762 1.00 1.00 C ATOM 46 CG ASN A 4 -2.698 -7.652 -2.213 1.00 1.00 C ATOM 47 OD1 ASN A 4 -2.254 -6.756 -1.513 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.007 -8.731 -2.568 1.00 1.00 N ATOM 0 H ASN A 4 -4.254 -5.150 -2.470 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.397 -6.801 -4.614 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.815 -7.319 -1.972 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.420 -8.616 -3.082 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.044 -8.847 -2.252 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.440 -9.443 -3.156 1.00 1.00 H new ATOM 55 N LEU A 5 -5.519 -6.860 -5.969 1.00 1.00 N ATOM 56 CA LEU A 5 -6.709 -7.091 -6.771 1.00 1.00 C ATOM 57 C LEU A 5 -7.257 -8.489 -6.474 1.00 1.00 C ATOM 58 O LEU A 5 -8.328 -8.627 -5.887 1.00 1.00 O ATOM 59 CB LEU A 5 -6.413 -6.849 -8.252 1.00 1.00 C ATOM 60 CG LEU A 5 -7.493 -7.300 -9.236 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.552 -6.371 -10.450 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.291 -8.761 -9.641 1.00 1.00 C ATOM 0 H LEU A 5 -4.674 -6.664 -6.505 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.490 -6.379 -6.505 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.240 -5.783 -8.398 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.484 -7.360 -8.504 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.459 -7.236 -8.735 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.328 -6.715 -11.134 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.781 -5.357 -10.122 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.589 -6.378 -10.961 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.073 -9.056 -10.341 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.317 -8.876 -10.116 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.340 -9.394 -8.755 1.00 1.00 H new ATOM 74 N ARG A 6 -6.494 -9.488 -6.893 1.00 1.00 N ATOM 75 CA ARG A 6 -6.889 -10.871 -6.678 1.00 1.00 C ATOM 76 C ARG A 6 -7.468 -11.046 -5.273 1.00 1.00 C ATOM 77 O ARG A 6 -8.452 -11.760 -5.087 1.00 1.00 O ATOM 78 CB ARG A 6 -5.701 -11.817 -6.856 1.00 1.00 C ATOM 79 CG ARG A 6 -5.676 -12.407 -8.269 1.00 1.00 C ATOM 80 CD ARG A 6 -4.495 -11.857 -9.070 1.00 1.00 C ATOM 81 NE ARG A 6 -3.294 -12.694 -8.839 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.240 -12.752 -9.680 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.227 -12.022 -10.817 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.220 -13.533 -9.375 1.00 1.00 N ATOM 0 H ARG A 6 -5.606 -9.368 -7.380 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.649 -11.118 -7.420 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.772 -11.280 -6.666 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.759 -12.622 -6.123 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.608 -13.493 -8.212 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.609 -12.173 -8.782 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.740 -11.843 -10.132 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.293 -10.827 -8.776 1.00 1.00 H new ATOM 0 HE ARG A 6 -3.262 -13.261 -7.992 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.018 -11.420 -11.046 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.426 -12.072 -11.446 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -1.237 -14.081 -8.515 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.416 -13.588 -10.000 1.00 1.00 H new ATOM 97 N ARG A 7 -6.831 -10.384 -4.320 1.00 1.00 N ATOM 98 CA ARG A 7 -7.267 -10.457 -2.936 1.00 1.00 C ATOM 99 C ARG A 7 -8.597 -9.720 -2.760 1.00 1.00 C ATOM 100 O ARG A 7 -9.565 -10.290 -2.259 1.00 1.00 O ATOM 101 CB ARG A 7 -6.227 -9.847 -1.997 1.00 1.00 C ATOM 102 CG ARG A 7 -6.564 -10.149 -0.534 1.00 1.00 C ATOM 103 CD ARG A 7 -5.796 -9.221 0.406 1.00 1.00 C ATOM 104 NE ARG A 7 -6.585 -7.995 0.662 1.00 1.00 N ATOM 105 CZ ARG A 7 -6.434 -7.211 1.751 1.00 1.00 C ATOM 106 NH1 ARG A 7 -5.523 -7.521 2.696 1.00 1.00 N ATOM 107 NH2 ARG A 7 -7.193 -6.139 1.877 1.00 1.00 N ATOM 0 H ARG A 7 -6.015 -9.793 -4.479 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.393 -11.510 -2.684 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.240 -10.243 -2.236 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.183 -8.768 -2.149 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.635 -10.032 -0.372 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -6.319 -11.187 -0.307 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.588 -9.733 1.346 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -4.834 -8.959 -0.034 1.00 1.00 H new ATOM 0 HE ARG A 7 -7.287 -7.726 -0.027 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.942 -8.353 2.591 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -5.415 -6.924 3.516 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -7.881 -5.914 1.158 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -7.092 -5.536 2.693 1.00 1.00 H new ATOM 120 N CYS A 8 -8.602 -8.465 -3.181 1.00 1.00 N ATOM 121 CA CYS A 8 -9.797 -7.645 -3.077 1.00 1.00 C ATOM 122 C CYS A 8 -10.940 -8.369 -3.791 1.00 1.00 C ATOM 123 O CYS A 8 -12.043 -8.472 -3.258 1.00 1.00 O ATOM 124 CB CYS A 8 -9.570 -6.240 -3.638 1.00 1.00 C ATOM 125 SG CYS A 8 -9.532 -4.910 -2.383 1.00 1.00 S ATOM 0 H CYS A 8 -7.797 -7.995 -3.595 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.056 -7.507 -2.027 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.628 -6.231 -4.186 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.359 -6.019 -4.357 1.00 1.00 H new ATOM 0 HG CYS A 8 -10.689 -4.318 -2.343 1.00 1.00 H new ATOM 130 N GLN A 9 -10.636 -8.850 -4.988 1.00 1.00 N ATOM 131 CA GLN A 9 -11.624 -9.559 -5.781 1.00 1.00 C ATOM 132 C GLN A 9 -12.246 -10.695 -4.966 1.00 1.00 C ATOM 133 O GLN A 9 -13.468 -10.772 -4.831 1.00 1.00 O ATOM 134 CB GLN A 9 -11.008 -10.092 -7.076 1.00 1.00 C ATOM 135 CG GLN A 9 -10.564 -8.943 -7.984 1.00 1.00 C ATOM 136 CD GLN A 9 -10.563 -9.373 -9.454 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.679 -10.075 -9.920 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.597 -8.916 -10.151 1.00 1.00 N ATOM 0 H GLN A 9 -9.719 -8.762 -5.427 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.413 -8.857 -6.052 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.153 -10.727 -6.842 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -11.734 -10.714 -7.599 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.231 -8.091 -7.851 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.565 -8.613 -7.697 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.300 -8.333 -9.697 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.688 -9.148 -11.140 1.00 1.00 H new ATOM 147 N LEU A 10 -11.379 -11.545 -4.437 1.00 1.00 N ATOM 148 CA LEU A 10 -11.827 -12.671 -3.637 1.00 1.00 C ATOM 149 C LEU A 10 -12.620 -12.153 -2.434 1.00 1.00 C ATOM 150 O LEU A 10 -13.500 -12.841 -1.922 1.00 1.00 O ATOM 151 CB LEU A 10 -10.643 -13.562 -3.254 1.00 1.00 C ATOM 152 CG LEU A 10 -9.979 -14.322 -4.403 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.706 -15.028 -3.931 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.962 -15.293 -5.058 1.00 1.00 C ATOM 0 H LEU A 10 -10.367 -11.476 -4.547 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.500 -13.305 -4.215 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.888 -12.942 -2.770 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.983 -14.286 -2.514 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.684 -13.600 -5.164 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.254 -15.561 -4.768 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -8.002 -14.290 -3.547 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.955 -15.737 -3.141 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.465 -15.821 -5.872 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -11.310 -16.013 -4.318 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.813 -14.738 -5.452 1.00 1.00 H new ATOM 166 N SER A 11 -12.277 -10.944 -2.018 1.00 1.00 N ATOM 167 CA SER A 11 -12.946 -10.324 -0.885 1.00 1.00 C ATOM 168 C SER A 11 -14.412 -10.054 -1.227 1.00 1.00 C ATOM 169 O SER A 11 -15.302 -10.350 -0.430 1.00 1.00 O ATOM 170 CB SER A 11 -12.247 -9.026 -0.475 1.00 1.00 C ATOM 171 OG SER A 11 -12.888 -7.878 -1.028 1.00 1.00 O ATOM 0 H SER A 11 -11.545 -10.376 -2.444 1.00 1.00 H new ATOM 0 HA SER A 11 -12.898 -11.012 -0.041 1.00 1.00 H new ATOM 0 HB2 SER A 11 -12.237 -8.947 0.612 1.00 1.00 H new ATOM 0 HB3 SER A 11 -11.208 -9.054 -0.803 1.00 1.00 H new ATOM 0 HG SER A 11 -12.434 -7.617 -1.856 1.00 1.00 H new ATOM 177 N CYS A 12 -14.617 -9.498 -2.409 1.00 1.00 N ATOM 178 CA CYS A 12 -15.960 -9.184 -2.867 1.00 1.00 C ATOM 179 C CYS A 12 -16.687 -10.498 -3.162 1.00 1.00 C ATOM 180 O CYS A 12 -17.830 -10.688 -2.750 1.00 1.00 O ATOM 181 CB CYS A 12 -15.943 -8.256 -4.084 1.00 1.00 C ATOM 182 SG CYS A 12 -15.554 -6.507 -3.710 1.00 1.00 S ATOM 0 H CYS A 12 -13.875 -9.256 -3.066 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.494 -8.641 -2.087 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.211 -8.631 -4.799 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.917 -8.301 -4.571 1.00 1.00 H new ATOM 187 N ARG A 13 -15.992 -11.373 -3.875 1.00 1.00 N ATOM 188 CA ARG A 13 -16.556 -12.663 -4.229 1.00 1.00 C ATOM 189 C ARG A 13 -17.123 -13.355 -2.988 1.00 1.00 C ATOM 190 O ARG A 13 -18.150 -14.029 -3.064 1.00 1.00 O ATOM 191 CB ARG A 13 -15.502 -13.568 -4.871 1.00 1.00 C ATOM 192 CG ARG A 13 -16.158 -14.673 -5.703 1.00 1.00 C ATOM 193 CD ARG A 13 -15.123 -15.397 -6.567 1.00 1.00 C ATOM 194 NE ARG A 13 -15.740 -15.817 -7.846 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.383 -16.992 -8.025 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.498 -17.872 -7.006 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.896 -17.267 -9.208 1.00 1.00 N ATOM 0 H ARG A 13 -15.044 -11.213 -4.216 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.356 -12.487 -4.948 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.844 -12.973 -5.505 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.879 -14.014 -4.095 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.649 -15.387 -5.042 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.932 -14.243 -6.339 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -14.275 -14.740 -6.761 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.738 -16.267 -6.036 1.00 1.00 H new ATOM 0 HE ARG A 13 -15.676 -15.180 -8.640 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -16.098 -17.651 -6.094 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.985 -18.757 -7.149 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -16.804 -16.597 -9.972 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.384 -18.150 -9.359 1.00 1.00 H new ATOM 210 N SER A 14 -16.430 -13.165 -1.875 1.00 1.00 N ATOM 211 CA SER A 14 -16.851 -13.763 -0.621 1.00 1.00 C ATOM 212 C SER A 14 -18.309 -13.400 -0.332 1.00 1.00 C ATOM 213 O SER A 14 -19.083 -14.237 0.123 1.00 1.00 O ATOM 214 CB SER A 14 -15.954 -13.309 0.530 1.00 1.00 C ATOM 215 OG SER A 14 -16.479 -12.164 1.198 1.00 1.00 O ATOM 0 H SER A 14 -15.580 -12.605 -1.816 1.00 1.00 H new ATOM 0 HA SER A 14 -16.764 -14.846 -0.710 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.840 -14.125 1.244 1.00 1.00 H new ATOM 0 HB3 SER A 14 -14.960 -13.080 0.146 1.00 1.00 H new ATOM 0 HG SER A 14 -16.063 -11.354 0.835 1.00 1.00 H new ATOM 221 N LEU A 15 -18.641 -12.148 -0.613 1.00 1.00 N ATOM 222 CA LEU A 15 -19.992 -11.663 -0.390 1.00 1.00 C ATOM 223 C LEU A 15 -20.917 -12.230 -1.469 1.00 1.00 C ATOM 224 O LEU A 15 -22.129 -12.314 -1.270 1.00 1.00 O ATOM 225 CB LEU A 15 -20.008 -10.135 -0.306 1.00 1.00 C ATOM 226 CG LEU A 15 -20.065 -9.540 1.098 1.00 1.00 C ATOM 227 CD1 LEU A 15 -21.367 -9.923 1.801 1.00 1.00 C ATOM 228 CD2 LEU A 15 -18.833 -9.941 1.914 1.00 1.00 C ATOM 0 H LEU A 15 -17.997 -11.455 -0.993 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.369 -12.014 0.571 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.116 -9.755 -0.804 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -20.867 -9.770 -0.869 1.00 1.00 H new ATOM 0 HG LEU A 15 -20.053 -8.454 1.010 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -21.383 -9.487 2.800 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -22.214 -9.548 1.227 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -21.433 -11.008 1.878 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -18.898 -9.504 2.910 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -18.789 -11.027 1.996 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -17.933 -9.578 1.417 1.00 1.00 H new ATOM 240 N GLY A 16 -20.312 -12.604 -2.585 1.00 1.00 N ATOM 241 CA GLY A 16 -21.066 -13.160 -3.695 1.00 1.00 C ATOM 242 C GLY A 16 -20.893 -12.311 -4.955 1.00 1.00 C ATOM 243 O GLY A 16 -20.901 -12.835 -6.070 1.00 1.00 O ATOM 0 H GLY A 16 -19.307 -12.533 -2.745 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.734 -14.179 -3.891 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.122 -13.214 -3.431 1.00 1.00 H new ATOM 247 N LEU A 17 -20.741 -11.012 -4.739 1.00 1.00 N ATOM 248 CA LEU A 17 -20.567 -10.085 -5.843 1.00 1.00 C ATOM 249 C LEU A 17 -19.093 -10.055 -6.252 1.00 1.00 C ATOM 250 O LEU A 17 -18.230 -10.517 -5.507 1.00 1.00 O ATOM 251 CB LEU A 17 -21.134 -8.710 -5.484 1.00 1.00 C ATOM 252 CG LEU A 17 -20.143 -7.713 -4.879 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.767 -6.320 -4.766 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.613 -8.215 -3.533 1.00 1.00 C ATOM 0 H LEU A 17 -20.735 -10.580 -3.815 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.132 -10.420 -6.713 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.559 -8.268 -6.385 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.954 -8.850 -4.780 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.289 -7.630 -5.551 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.042 -5.631 -4.333 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.055 -5.969 -5.757 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.649 -6.367 -4.127 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -18.911 -7.488 -3.125 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.444 -8.345 -2.840 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.106 -9.169 -3.675 1.00 1.00 H new ATOM 266 N LEU A 18 -18.850 -9.505 -7.432 1.00 1.00 N ATOM 267 CA LEU A 18 -17.494 -9.409 -7.948 1.00 1.00 C ATOM 268 C LEU A 18 -16.847 -8.123 -7.429 1.00 1.00 C ATOM 269 O LEU A 18 -17.538 -7.224 -6.957 1.00 1.00 O ATOM 270 CB LEU A 18 -17.492 -9.526 -9.474 1.00 1.00 C ATOM 271 CG LEU A 18 -17.770 -8.236 -10.247 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.667 -7.968 -11.274 1.00 1.00 C ATOM 273 CD2 LEU A 18 -19.157 -8.268 -10.890 1.00 1.00 C ATOM 0 H LEU A 18 -19.568 -9.121 -8.046 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.888 -10.240 -7.587 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.522 -9.912 -9.787 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.238 -10.267 -9.763 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.764 -7.406 -9.541 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.887 -7.045 -11.811 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.709 -7.871 -10.762 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.619 -8.797 -11.980 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -19.328 -7.338 -11.433 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -19.218 -9.109 -11.581 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.915 -8.380 -10.115 1.00 1.00 H new ATOM 285 N GLY A 19 -15.527 -8.079 -7.538 1.00 1.00 N ATOM 286 CA GLY A 19 -14.778 -6.918 -7.086 1.00 1.00 C ATOM 287 C GLY A 19 -13.505 -6.731 -7.913 1.00 1.00 C ATOM 288 O GLY A 19 -13.167 -7.579 -8.737 1.00 1.00 O ATOM 0 H GLY A 19 -14.957 -8.828 -7.932 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.400 -6.027 -7.163 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.518 -7.035 -6.034 1.00 1.00 H new ATOM 292 N LYS A 20 -12.834 -5.618 -7.663 1.00 1.00 N ATOM 293 CA LYS A 20 -11.604 -5.310 -8.375 1.00 1.00 C ATOM 294 C LYS A 20 -10.929 -4.104 -7.717 1.00 1.00 C ATOM 295 O LYS A 20 -11.571 -3.349 -6.988 1.00 1.00 O ATOM 296 CB LYS A 20 -11.883 -5.121 -9.868 1.00 1.00 C ATOM 297 CG LYS A 20 -12.342 -3.695 -10.165 1.00 1.00 C ATOM 298 CD LYS A 20 -11.150 -2.782 -10.461 1.00 1.00 C ATOM 299 CE LYS A 20 -11.234 -2.216 -11.879 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.965 -1.548 -12.246 1.00 1.00 N ATOM 0 H LYS A 20 -13.117 -4.918 -6.978 1.00 1.00 H new ATOM 0 HA LYS A 20 -10.905 -6.143 -8.308 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -10.982 -5.343 -10.440 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.648 -5.827 -10.190 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.021 -3.699 -11.017 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -12.900 -3.305 -9.314 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.125 -1.965 -9.740 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.221 -3.340 -10.342 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.447 -3.018 -12.585 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.058 -1.506 -11.945 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -10.165 -0.588 -12.591 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.347 -1.494 -11.411 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -9.490 -2.093 -12.994 1.00 1.00 H new ATOM 313 N CYS A 21 -9.643 -3.959 -8.000 1.00 1.00 N ATOM 314 CA CYS A 21 -8.873 -2.857 -7.449 1.00 1.00 C ATOM 315 C CYS A 21 -9.084 -1.630 -8.336 1.00 1.00 C ATOM 316 O CYS A 21 -8.640 -1.607 -9.482 1.00 1.00 O ATOM 317 CB CYS A 21 -7.393 -3.214 -7.308 1.00 1.00 C ATOM 318 SG CYS A 21 -6.905 -3.846 -5.661 1.00 1.00 S ATOM 0 H CYS A 21 -9.114 -4.587 -8.605 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.222 -2.637 -6.440 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.142 -3.965 -8.058 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -6.798 -2.329 -7.532 1.00 1.00 H new ATOM 323 N ILE A 22 -9.761 -0.640 -7.773 1.00 1.00 N ATOM 324 CA ILE A 22 -10.036 0.584 -8.502 1.00 1.00 C ATOM 325 C ILE A 22 -9.012 1.649 -8.099 1.00 1.00 C ATOM 326 O ILE A 22 -9.188 2.336 -7.097 1.00 1.00 O ATOM 327 CB ILE A 22 -11.489 1.017 -8.290 1.00 1.00 C ATOM 328 CG1 ILE A 22 -12.448 -0.143 -8.539 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.826 2.234 -9.153 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.789 -0.267 -10.026 1.00 1.00 C ATOM 0 H ILE A 22 -10.127 -0.662 -6.821 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.928 0.424 -9.575 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.609 1.315 -7.248 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.999 -1.072 -8.187 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -13.362 0.007 -7.964 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.864 2.523 -8.985 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -11.171 3.063 -8.885 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -11.684 1.985 -10.205 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.474 -1.102 -10.174 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -13.260 0.654 -10.369 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -11.876 -0.442 -10.595 1.00 1.00 H new ATOM 342 N GLY A 23 -7.964 1.750 -8.905 1.00 1.00 N ATOM 343 CA GLY A 23 -6.915 2.721 -8.649 1.00 1.00 C ATOM 344 C GLY A 23 -6.149 2.373 -7.369 1.00 1.00 C ATOM 345 O GLY A 23 -5.193 1.602 -7.404 1.00 1.00 O ATOM 0 H GLY A 23 -7.820 1.175 -9.735 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.226 2.750 -9.493 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.350 3.717 -8.558 1.00 1.00 H new ATOM 349 N VAL A 24 -6.602 2.958 -6.271 1.00 1.00 N ATOM 350 CA VAL A 24 -5.974 2.720 -4.983 1.00 1.00 C ATOM 351 C VAL A 24 -7.026 2.227 -3.989 1.00 1.00 C ATOM 352 O VAL A 24 -6.803 2.248 -2.779 1.00 1.00 O ATOM 353 CB VAL A 24 -5.252 3.985 -4.509 1.00 1.00 C ATOM 354 CG1 VAL A 24 -6.248 5.020 -3.987 1.00 1.00 C ATOM 355 CG2 VAL A 24 -4.198 3.653 -3.454 1.00 1.00 C ATOM 0 H VAL A 24 -7.397 3.597 -6.246 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.216 1.941 -5.068 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.738 4.419 -5.366 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -5.710 5.908 -3.657 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.942 5.291 -4.783 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.804 4.600 -3.149 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.701 4.569 -3.135 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.678 3.183 -2.596 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.462 2.969 -3.877 1.00 1.00 H new ATOM 365 N LYS A 25 -8.152 1.795 -4.535 1.00 1.00 N ATOM 366 CA LYS A 25 -9.242 1.296 -3.712 1.00 1.00 C ATOM 367 C LYS A 25 -10.017 0.229 -4.488 1.00 1.00 C ATOM 368 O LYS A 25 -10.413 0.454 -5.631 1.00 1.00 O ATOM 369 CB LYS A 25 -10.113 2.453 -3.220 1.00 1.00 C ATOM 370 CG LYS A 25 -9.756 2.834 -1.780 1.00 1.00 C ATOM 371 CD LYS A 25 -9.863 4.348 -1.574 1.00 1.00 C ATOM 372 CE LYS A 25 -11.326 4.791 -1.521 1.00 1.00 C ATOM 373 NZ LYS A 25 -11.475 5.983 -0.657 1.00 1.00 N ATOM 0 H LYS A 25 -8.334 1.780 -5.538 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.852 0.816 -2.815 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.980 3.316 -3.872 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.164 2.171 -3.275 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.423 2.320 -1.087 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.743 2.502 -1.552 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -9.360 4.629 -0.649 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -9.351 4.866 -2.385 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -11.680 5.017 -2.527 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -11.945 3.979 -1.140 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -12.474 6.271 -0.632 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -11.156 5.756 0.306 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -10.900 6.762 -1.037 1.00 1.00 H new ATOM 386 N CYS A 26 -10.208 -0.904 -3.837 1.00 1.00 N ATOM 387 CA CYS A 26 -10.930 -2.004 -4.453 1.00 1.00 C ATOM 388 C CYS A 26 -12.409 -1.879 -4.083 1.00 1.00 C ATOM 389 O CYS A 26 -12.742 -1.560 -2.942 1.00 1.00 O ATOM 390 CB CYS A 26 -10.351 -3.361 -4.039 1.00 1.00 C ATOM 391 SG CYS A 26 -10.028 -3.542 -2.246 1.00 1.00 S ATOM 0 H CYS A 26 -9.877 -1.087 -2.890 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.823 -1.950 -5.536 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.041 -4.145 -4.351 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -9.419 -3.523 -4.580 1.00 1.00 H new ATOM 0 HG CYS A 26 -9.358 -4.636 -2.034 1.00 1.00 H new ATOM 396 N GLU A 27 -13.257 -2.135 -5.068 1.00 1.00 N ATOM 397 CA GLU A 27 -14.691 -2.055 -4.861 1.00 1.00 C ATOM 398 C GLU A 27 -15.367 -3.350 -5.313 1.00 1.00 C ATOM 399 O GLU A 27 -14.764 -4.155 -6.021 1.00 1.00 O ATOM 400 CB GLU A 27 -15.283 -0.843 -5.586 1.00 1.00 C ATOM 401 CG GLU A 27 -15.716 0.232 -4.593 1.00 1.00 C ATOM 402 CD GLU A 27 -17.062 -0.114 -3.956 1.00 1.00 C ATOM 403 OE1 GLU A 27 -18.105 0.397 -4.385 1.00 1.00 O ATOM 404 OE2 GLU A 27 -17.001 -0.955 -2.978 1.00 1.00 O ATOM 0 H GLU A 27 -12.977 -2.398 -6.013 1.00 1.00 H new ATOM 0 HA GLU A 27 -14.878 -1.926 -3.795 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.545 -0.431 -6.275 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -16.138 -1.155 -6.185 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.959 0.339 -3.816 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.788 1.193 -5.102 1.00 1.00 H new ATOM 412 N CYS A 28 -16.612 -3.512 -4.888 1.00 1.00 N ATOM 413 CA CYS A 28 -17.377 -4.694 -5.240 1.00 1.00 C ATOM 414 C CYS A 28 -18.546 -4.265 -6.130 1.00 1.00 C ATOM 415 O CYS A 28 -19.157 -3.223 -5.898 1.00 1.00 O ATOM 416 CB CYS A 28 -17.854 -5.451 -3.998 1.00 1.00 C ATOM 417 SG CYS A 28 -16.591 -5.651 -2.689 1.00 1.00 S ATOM 0 H CYS A 28 -17.110 -2.842 -4.302 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.741 -5.390 -5.788 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.713 -4.927 -3.578 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.201 -6.438 -4.303 1.00 1.00 H new ATOM 422 N VAL A 29 -18.819 -5.088 -7.131 1.00 1.00 N ATOM 423 CA VAL A 29 -19.903 -4.807 -8.057 1.00 1.00 C ATOM 424 C VAL A 29 -20.583 -6.119 -8.451 1.00 1.00 C ATOM 425 O VAL A 29 -19.994 -7.191 -8.328 1.00 1.00 O ATOM 426 CB VAL A 29 -19.373 -4.022 -9.258 1.00 1.00 C ATOM 427 CG1 VAL A 29 -18.912 -2.625 -8.840 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.246 -4.785 -9.958 1.00 1.00 C ATOM 0 H VAL A 29 -18.308 -5.950 -7.321 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.659 -4.180 -7.584 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.191 -3.906 -9.969 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.540 -2.088 -9.713 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.751 -2.079 -8.409 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.116 -2.711 -8.100 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.887 -4.205 -10.808 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.427 -4.947 -9.258 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.620 -5.747 -10.307 1.00 1.00 H new ATOM 438 N LYS A 30 -21.816 -5.990 -8.922 1.00 1.00 N ATOM 439 CA LYS A 30 -22.585 -7.152 -9.337 1.00 1.00 C ATOM 440 C LYS A 30 -22.468 -7.319 -10.853 1.00 1.00 C ATOM 441 O LYS A 30 -22.210 -6.355 -11.570 1.00 1.00 O ATOM 442 CB LYS A 30 -24.026 -7.046 -8.838 1.00 1.00 C ATOM 443 CG LYS A 30 -24.975 -7.848 -9.732 1.00 1.00 C ATOM 444 CD LYS A 30 -25.378 -7.038 -10.966 1.00 1.00 C ATOM 445 CE LYS A 30 -26.896 -7.052 -11.156 1.00 1.00 C ATOM 446 NZ LYS A 30 -27.567 -6.372 -10.026 1.00 1.00 N ATOM 0 H LYS A 30 -22.301 -5.099 -9.025 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.183 -8.058 -8.884 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.088 -7.413 -7.814 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.333 -6.000 -8.821 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -24.492 -8.775 -10.042 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.865 -8.125 -9.168 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -25.030 -6.010 -10.861 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -24.893 -7.450 -11.851 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -27.156 -6.557 -12.092 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -27.249 -8.080 -11.231 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -28.470 -5.970 -10.350 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -27.746 -7.058 -9.265 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -26.957 -5.610 -9.668 1.00 1.00 H new