USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 23 ASN : amide:sc= -1.43 K(o=-1.4,f=-5.1!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 165:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -175:sc= 0.578 (180deg=0.565) USER MOD Single : A 7 LYS NZ :NH3+ -140:sc= -0.0265 (180deg=-0.51) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.871 4.422 3.510 1.00 0.00 N ATOM 19 CA CYS A 2 7.767 2.934 3.620 1.00 0.00 C ATOM 20 C CYS A 2 6.661 2.548 4.610 1.00 0.00 C ATOM 21 O CYS A 2 6.701 2.910 5.772 1.00 0.00 O ATOM 22 CB CYS A 2 9.136 2.479 4.136 1.00 0.00 C ATOM 23 SG CYS A 2 9.057 0.736 4.627 1.00 0.00 S ATOM 0 HA CYS A 2 7.514 2.467 2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.891 2.614 3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.437 3.092 4.985 1.00 0.00 H new ATOM 28 N LYS A 3 5.681 1.806 4.159 1.00 0.00 N ATOM 29 CA LYS A 3 4.575 1.378 5.067 1.00 0.00 C ATOM 30 C LYS A 3 4.529 -0.151 5.144 1.00 0.00 C ATOM 31 O LYS A 3 4.764 -0.837 4.166 1.00 0.00 O ATOM 32 CB LYS A 3 3.294 1.925 4.432 1.00 0.00 C ATOM 33 CG LYS A 3 2.963 3.290 5.041 1.00 0.00 C ATOM 34 CD LYS A 3 1.522 3.674 4.693 1.00 0.00 C ATOM 35 CE LYS A 3 1.498 5.073 4.066 1.00 0.00 C ATOM 36 NZ LYS A 3 0.776 5.930 5.049 1.00 0.00 N ATOM 0 H LYS A 3 5.600 1.477 3.197 1.00 0.00 H new ATOM 0 HA LYS A 3 4.707 1.748 6.084 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.421 2.018 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.469 1.232 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.090 3.257 6.123 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.652 4.045 4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.099 2.947 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.904 3.656 5.590 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.508 5.442 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.988 5.064 3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.647 6.882 4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.153 5.512 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.331 5.995 5.926 1.00 0.00 H new ATOM 50 N GLY A 4 4.230 -0.689 6.300 1.00 0.00 N ATOM 51 CA GLY A 4 4.170 -2.173 6.446 1.00 0.00 C ATOM 52 C GLY A 4 2.909 -2.710 5.763 1.00 0.00 C ATOM 53 O GLY A 4 2.150 -1.969 5.166 1.00 0.00 O ATOM 0 H GLY A 4 4.025 -0.163 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.056 -2.627 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.167 -2.444 7.502 1.00 0.00 H new ATOM 57 N PHE A 5 2.677 -3.996 5.853 1.00 0.00 N ATOM 58 CA PHE A 5 1.461 -4.586 5.217 1.00 0.00 C ATOM 59 C PHE A 5 0.230 -4.287 6.082 1.00 0.00 C ATOM 60 O PHE A 5 0.267 -4.415 7.293 1.00 0.00 O ATOM 61 CB PHE A 5 1.728 -6.094 5.149 1.00 0.00 C ATOM 62 CG PHE A 5 0.499 -6.804 4.630 1.00 0.00 C ATOM 63 CD1 PHE A 5 0.251 -6.862 3.253 1.00 0.00 C ATOM 64 CD2 PHE A 5 -0.394 -7.400 5.529 1.00 0.00 C ATOM 65 CE1 PHE A 5 -0.890 -7.518 2.776 1.00 0.00 C ATOM 66 CE2 PHE A 5 -1.535 -8.054 5.051 1.00 0.00 C ATOM 67 CZ PHE A 5 -1.783 -8.113 3.675 1.00 0.00 C ATOM 0 H PHE A 5 3.277 -4.662 6.339 1.00 0.00 H new ATOM 0 HA PHE A 5 1.266 -4.174 4.227 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.578 -6.294 4.497 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.989 -6.472 6.137 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.939 -6.401 2.560 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.202 -7.355 6.591 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.081 -7.565 1.714 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.224 -8.513 5.744 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.664 -8.618 3.306 1.00 0.00 H new ATOM 77 N GLY A 6 -0.855 -3.883 5.471 1.00 0.00 N ATOM 78 CA GLY A 6 -2.085 -3.565 6.255 1.00 0.00 C ATOM 79 C GLY A 6 -1.955 -2.164 6.863 1.00 0.00 C ATOM 80 O GLY A 6 -2.431 -1.906 7.953 1.00 0.00 O ATOM 0 H GLY A 6 -0.941 -3.760 4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.963 -3.613 5.610 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.228 -4.304 7.044 1.00 0.00 H new ATOM 84 N LYS A 7 -1.309 -1.260 6.166 1.00 0.00 N ATOM 85 CA LYS A 7 -1.138 0.126 6.692 1.00 0.00 C ATOM 86 C LYS A 7 -1.900 1.117 5.810 1.00 0.00 C ATOM 87 O LYS A 7 -1.665 1.203 4.620 1.00 0.00 O ATOM 88 CB LYS A 7 0.368 0.391 6.619 1.00 0.00 C ATOM 89 CG LYS A 7 0.845 1.004 7.935 1.00 0.00 C ATOM 90 CD LYS A 7 0.800 -0.054 9.042 1.00 0.00 C ATOM 91 CE LYS A 7 1.796 0.311 10.148 1.00 0.00 C ATOM 92 NZ LYS A 7 3.137 -0.066 9.614 1.00 0.00 N ATOM 0 H LYS A 7 -0.891 -1.426 5.250 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.523 0.238 7.706 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.902 -0.539 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.589 1.065 5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.860 1.385 7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.214 1.852 8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.207 -0.120 9.454 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.042 -1.034 8.631 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.751 1.375 10.382 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.575 -0.227 11.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.706 -0.492 10.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.022 -0.752 8.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.619 0.783 9.255 1.00 0.00 H new ATOM 106 N SER A 8 -2.813 1.861 6.387 1.00 0.00 N ATOM 107 CA SER A 8 -3.603 2.851 5.588 1.00 0.00 C ATOM 108 C SER A 8 -2.669 3.740 4.756 1.00 0.00 C ATOM 109 O SER A 8 -1.817 4.428 5.288 1.00 0.00 O ATOM 110 CB SER A 8 -4.357 3.692 6.620 1.00 0.00 C ATOM 111 OG SER A 8 -5.394 2.910 7.202 1.00 0.00 O ATOM 0 H SER A 8 -3.046 1.825 7.379 1.00 0.00 H new ATOM 0 HA SER A 8 -4.279 2.359 4.888 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.671 4.039 7.393 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.778 4.578 6.145 1.00 0.00 H new ATOM 0 HG SER A 8 -5.876 3.447 7.864 1.00 0.00 H new ATOM 117 N CYS A 9 -2.824 3.726 3.455 1.00 0.00 N ATOM 118 CA CYS A 9 -1.950 4.564 2.579 1.00 0.00 C ATOM 119 C CYS A 9 -2.787 5.252 1.493 1.00 0.00 C ATOM 120 O CYS A 9 -3.979 5.035 1.385 1.00 0.00 O ATOM 121 CB CYS A 9 -0.951 3.583 1.956 1.00 0.00 C ATOM 122 SG CYS A 9 -1.768 2.606 0.668 1.00 0.00 S ATOM 0 H CYS A 9 -3.521 3.168 2.961 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.447 5.355 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.109 4.129 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.548 2.923 2.725 1.00 0.00 H new ATOM 127 N VAL A 10 -2.168 6.080 0.689 1.00 0.00 N ATOM 128 CA VAL A 10 -2.923 6.785 -0.391 1.00 0.00 C ATOM 129 C VAL A 10 -2.676 6.098 -1.744 1.00 0.00 C ATOM 130 O VAL A 10 -1.576 6.138 -2.263 1.00 0.00 O ATOM 131 CB VAL A 10 -2.369 8.215 -0.405 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.052 9.017 -1.516 1.00 0.00 C ATOM 133 CG2 VAL A 10 -2.641 8.888 0.945 1.00 0.00 C ATOM 0 H VAL A 10 -1.173 6.298 0.734 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.999 6.771 -0.217 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.294 8.182 -0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.658 10.033 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.858 8.543 -2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.127 9.046 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.246 9.904 0.931 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.715 8.919 1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.155 8.321 1.739 1.00 0.00 H new ATOM 143 N PRO A 11 -3.715 5.494 -2.274 1.00 0.00 N ATOM 144 CA PRO A 11 -3.605 4.800 -3.584 1.00 0.00 C ATOM 145 C PRO A 11 -3.483 5.823 -4.721 1.00 0.00 C ATOM 146 O PRO A 11 -4.386 6.601 -4.969 1.00 0.00 O ATOM 147 CB PRO A 11 -4.910 4.011 -3.685 1.00 0.00 C ATOM 148 CG PRO A 11 -5.875 4.742 -2.807 1.00 0.00 C ATOM 149 CD PRO A 11 -5.071 5.396 -1.714 1.00 0.00 C ATOM 0 HA PRO A 11 -2.726 4.160 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.267 3.969 -4.714 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.775 2.982 -3.352 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.427 5.488 -3.379 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.610 4.055 -2.387 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.469 6.378 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.083 4.801 -0.801 1.00 0.00 H new ATOM 157 N GLY A 12 -2.367 5.827 -5.406 1.00 0.00 N ATOM 158 CA GLY A 12 -2.167 6.797 -6.525 1.00 0.00 C ATOM 159 C GLY A 12 -0.742 7.354 -6.467 1.00 0.00 C ATOM 160 O GLY A 12 -0.067 7.458 -7.474 1.00 0.00 O ATOM 0 H GLY A 12 -1.583 5.197 -5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.338 6.305 -7.482 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.890 7.609 -6.450 1.00 0.00 H new ATOM 164 N LYS A 13 -0.280 7.709 -5.291 1.00 0.00 N ATOM 165 CA LYS A 13 1.107 8.255 -5.157 1.00 0.00 C ATOM 166 C LYS A 13 2.070 7.179 -4.624 1.00 0.00 C ATOM 167 O LYS A 13 3.166 7.487 -4.196 1.00 0.00 O ATOM 168 CB LYS A 13 0.982 9.404 -4.153 1.00 0.00 C ATOM 169 CG LYS A 13 0.745 10.718 -4.902 1.00 0.00 C ATOM 170 CD LYS A 13 1.243 11.890 -4.051 1.00 0.00 C ATOM 171 CE LYS A 13 2.742 12.103 -4.293 1.00 0.00 C ATOM 172 NZ LYS A 13 2.828 13.244 -5.249 1.00 0.00 N ATOM 0 H LYS A 13 -0.804 7.644 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 13 1.509 8.584 -6.115 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.158 9.212 -3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.888 9.475 -3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.267 10.702 -5.859 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.316 10.838 -5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.692 12.796 -4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.060 11.689 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.262 12.330 -3.362 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.205 11.207 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.826 13.446 -5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.331 12.998 -6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.387 14.085 -4.826 1.00 0.00 H new ATOM 186 N ASN A 14 1.669 5.922 -4.650 1.00 0.00 N ATOM 187 CA ASN A 14 2.552 4.820 -4.147 1.00 0.00 C ATOM 188 C ASN A 14 3.074 5.147 -2.739 1.00 0.00 C ATOM 189 O ASN A 14 4.218 5.526 -2.560 1.00 0.00 O ATOM 190 CB ASN A 14 3.703 4.730 -5.155 1.00 0.00 C ATOM 191 CG ASN A 14 4.326 3.333 -5.095 1.00 0.00 C ATOM 192 OD1 ASN A 14 3.941 2.451 -5.838 1.00 0.00 O ATOM 193 ND2 ASN A 14 5.281 3.092 -4.237 1.00 0.00 N ATOM 0 H ASN A 14 0.762 5.615 -5.001 1.00 0.00 H new ATOM 0 HA ASN A 14 2.018 3.873 -4.065 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.336 4.933 -6.161 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.456 5.486 -4.932 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.703 2.165 -4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.605 3.831 -3.613 1.00 0.00 H new ATOM 200 N GLU A 15 2.238 5.003 -1.742 1.00 0.00 N ATOM 201 CA GLU A 15 2.672 5.305 -0.343 1.00 0.00 C ATOM 202 C GLU A 15 2.971 4.005 0.420 1.00 0.00 C ATOM 203 O GLU A 15 2.525 3.812 1.536 1.00 0.00 O ATOM 204 CB GLU A 15 1.489 6.049 0.288 1.00 0.00 C ATOM 205 CG GLU A 15 1.857 7.523 0.490 1.00 0.00 C ATOM 206 CD GLU A 15 2.617 7.685 1.810 1.00 0.00 C ATOM 207 OE1 GLU A 15 3.815 7.447 1.815 1.00 0.00 O ATOM 208 OE2 GLU A 15 1.989 8.044 2.793 1.00 0.00 O ATOM 0 H GLU A 15 1.272 4.689 -1.836 1.00 0.00 H new ATOM 0 HA GLU A 15 3.586 5.898 -0.314 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.611 5.967 -0.353 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.229 5.594 1.244 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.471 7.872 -0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.955 8.136 0.500 1.00 0.00 H new ATOM 215 N CYS A 16 3.728 3.114 -0.174 1.00 0.00 N ATOM 216 CA CYS A 16 4.062 1.828 0.514 1.00 0.00 C ATOM 217 C CYS A 16 5.571 1.561 0.443 1.00 0.00 C ATOM 218 O CYS A 16 6.321 2.326 -0.136 1.00 0.00 O ATOM 219 CB CYS A 16 3.288 0.749 -0.251 1.00 0.00 C ATOM 220 SG CYS A 16 1.516 0.911 0.087 1.00 0.00 S ATOM 0 H CYS A 16 4.129 3.222 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 16 3.794 1.848 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.474 0.844 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.635 -0.241 0.046 1.00 0.00 H new ATOM 225 N CYS A 17 6.020 0.479 1.031 1.00 0.00 N ATOM 226 CA CYS A 17 7.480 0.154 1.004 1.00 0.00 C ATOM 227 C CYS A 17 7.820 -0.685 -0.236 1.00 0.00 C ATOM 228 O CYS A 17 6.964 -0.978 -1.052 1.00 0.00 O ATOM 229 CB CYS A 17 7.732 -0.647 2.285 1.00 0.00 C ATOM 230 SG CYS A 17 9.389 -0.279 2.914 1.00 0.00 S ATOM 0 H CYS A 17 5.437 -0.194 1.529 1.00 0.00 H new ATOM 0 HA CYS A 17 8.100 1.049 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.983 -0.396 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.637 -1.714 2.084 1.00 0.00 H new ATOM 235 N SER A 18 9.065 -1.071 -0.382 1.00 0.00 N ATOM 236 CA SER A 18 9.472 -1.891 -1.567 1.00 0.00 C ATOM 237 C SER A 18 8.756 -3.246 -1.542 1.00 0.00 C ATOM 238 O SER A 18 8.872 -4.002 -0.595 1.00 0.00 O ATOM 239 CB SER A 18 10.984 -2.077 -1.424 1.00 0.00 C ATOM 240 OG SER A 18 11.519 -2.536 -2.658 1.00 0.00 O ATOM 0 H SER A 18 9.819 -0.853 0.270 1.00 0.00 H new ATOM 0 HA SER A 18 9.211 -1.412 -2.510 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.453 -1.135 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.201 -2.793 -0.631 1.00 0.00 H new ATOM 0 HG SER A 18 12.488 -2.655 -2.571 1.00 0.00 H new ATOM 246 N GLY A 19 8.011 -3.552 -2.575 1.00 0.00 N ATOM 247 CA GLY A 19 7.277 -4.852 -2.616 1.00 0.00 C ATOM 248 C GLY A 19 5.799 -4.630 -2.265 1.00 0.00 C ATOM 249 O GLY A 19 4.944 -5.399 -2.658 1.00 0.00 O ATOM 0 H GLY A 19 7.880 -2.956 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.361 -5.296 -3.608 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.725 -5.555 -1.913 1.00 0.00 H new ATOM 253 N TYR A 20 5.491 -3.589 -1.525 1.00 0.00 N ATOM 254 CA TYR A 20 4.067 -3.325 -1.149 1.00 0.00 C ATOM 255 C TYR A 20 3.472 -2.222 -2.032 1.00 0.00 C ATOM 256 O TYR A 20 4.177 -1.366 -2.535 1.00 0.00 O ATOM 257 CB TYR A 20 4.112 -2.867 0.312 1.00 0.00 C ATOM 258 CG TYR A 20 4.641 -3.983 1.182 1.00 0.00 C ATOM 259 CD1 TYR A 20 3.785 -5.003 1.613 1.00 0.00 C ATOM 260 CD2 TYR A 20 5.989 -3.994 1.559 1.00 0.00 C ATOM 261 CE1 TYR A 20 4.278 -6.035 2.420 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.482 -5.025 2.366 1.00 0.00 C ATOM 263 CZ TYR A 20 5.626 -6.045 2.798 1.00 0.00 C ATOM 264 OH TYR A 20 6.111 -7.062 3.595 1.00 0.00 O ATOM 0 H TYR A 20 6.165 -2.913 -1.166 1.00 0.00 H new ATOM 0 HA TYR A 20 3.444 -4.210 -1.282 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.748 -1.987 0.407 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.115 -2.577 0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.745 -4.994 1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.649 -3.206 1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.618 -6.824 2.751 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.522 -5.034 2.656 1.00 0.00 H new ATOM 0 HH TYR A 20 7.066 -6.919 3.763 1.00 0.00 H new ATOM 274 N ALA A 21 2.176 -2.241 -2.218 1.00 0.00 N ATOM 275 CA ALA A 21 1.513 -1.201 -3.061 1.00 0.00 C ATOM 276 C ALA A 21 0.132 -0.859 -2.489 1.00 0.00 C ATOM 277 O ALA A 21 -0.544 -1.704 -1.931 1.00 0.00 O ATOM 278 CB ALA A 21 1.374 -1.842 -4.444 1.00 0.00 C ATOM 0 H ALA A 21 1.546 -2.937 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 21 2.083 -0.273 -3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.894 -1.139 -5.124 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.362 -2.100 -4.826 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.767 -2.744 -4.367 1.00 0.00 H new ATOM 284 N CYS A 22 -0.291 0.374 -2.625 1.00 0.00 N ATOM 285 CA CYS A 22 -1.630 0.776 -2.091 1.00 0.00 C ATOM 286 C CYS A 22 -2.745 0.029 -2.835 1.00 0.00 C ATOM 287 O CYS A 22 -2.816 0.056 -4.050 1.00 0.00 O ATOM 288 CB CYS A 22 -1.731 2.282 -2.344 1.00 0.00 C ATOM 289 SG CYS A 22 -0.850 3.176 -1.039 1.00 0.00 S ATOM 0 H CYS A 22 0.233 1.120 -3.083 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.737 0.536 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.306 2.527 -3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.777 2.588 -2.366 1.00 0.00 H new ATOM 294 N ASN A 23 -3.611 -0.641 -2.115 1.00 0.00 N ATOM 295 CA ASN A 23 -4.720 -1.397 -2.777 1.00 0.00 C ATOM 296 C ASN A 23 -6.039 -0.621 -2.672 1.00 0.00 C ATOM 297 O ASN A 23 -6.174 0.289 -1.877 1.00 0.00 O ATOM 298 CB ASN A 23 -4.812 -2.720 -2.012 1.00 0.00 C ATOM 299 CG ASN A 23 -5.340 -3.813 -2.945 1.00 0.00 C ATOM 300 OD1 ASN A 23 -6.534 -3.992 -3.076 1.00 0.00 O ATOM 301 ND2 ASN A 23 -4.494 -4.559 -3.604 1.00 0.00 N ATOM 0 H ASN A 23 -3.598 -0.697 -1.097 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.532 -1.551 -3.839 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.831 -2.999 -1.626 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.473 -2.610 -1.152 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.837 -5.290 -4.227 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.491 -4.410 -3.495 1.00 0.00 H new ATOM 308 N SER A 24 -7.012 -0.981 -3.472 1.00 0.00 N ATOM 309 CA SER A 24 -8.329 -0.272 -3.429 1.00 0.00 C ATOM 310 C SER A 24 -9.303 -0.981 -2.474 1.00 0.00 C ATOM 311 O SER A 24 -10.276 -0.399 -2.035 1.00 0.00 O ATOM 312 CB SER A 24 -8.857 -0.326 -4.863 1.00 0.00 C ATOM 313 OG SER A 24 -9.976 0.542 -4.986 1.00 0.00 O ATOM 0 H SER A 24 -6.951 -1.737 -4.154 1.00 0.00 H new ATOM 0 HA SER A 24 -8.225 0.750 -3.065 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.075 -0.030 -5.562 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.144 -1.346 -5.119 1.00 0.00 H new ATOM 0 HG SER A 24 -10.315 0.510 -5.905 1.00 0.00 H new ATOM 319 N ARG A 25 -9.054 -2.231 -2.155 1.00 0.00 N ATOM 320 CA ARG A 25 -9.971 -2.975 -1.233 1.00 0.00 C ATOM 321 C ARG A 25 -10.025 -2.296 0.143 1.00 0.00 C ATOM 322 O ARG A 25 -11.088 -1.981 0.643 1.00 0.00 O ATOM 323 CB ARG A 25 -9.373 -4.381 -1.112 1.00 0.00 C ATOM 324 CG ARG A 25 -10.370 -5.411 -1.652 1.00 0.00 C ATOM 325 CD ARG A 25 -9.797 -6.071 -2.910 1.00 0.00 C ATOM 326 NE ARG A 25 -10.937 -6.125 -3.870 1.00 0.00 N ATOM 327 CZ ARG A 25 -11.752 -7.147 -3.863 1.00 0.00 C ATOM 328 NH1 ARG A 25 -11.460 -8.220 -4.550 1.00 0.00 N ATOM 329 NH2 ARG A 25 -12.861 -7.093 -3.171 1.00 0.00 N ATOM 0 H ARG A 25 -8.255 -2.767 -2.494 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.992 -2.998 -1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.438 -4.439 -1.669 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.138 -4.599 -0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.574 -6.167 -0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.319 -4.927 -1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.966 -5.493 -3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.416 -7.069 -2.693 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.081 -5.363 -4.533 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.596 -8.260 -5.091 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.096 -9.018 -4.545 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.089 -6.254 -2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.498 -7.890 -3.165 1.00 0.00 H new ATOM 343 N ASP A 26 -8.889 -2.076 0.757 1.00 0.00 N ATOM 344 CA ASP A 26 -8.875 -1.424 2.104 1.00 0.00 C ATOM 345 C ASP A 26 -8.051 -0.126 2.083 1.00 0.00 C ATOM 346 O ASP A 26 -7.792 0.460 3.118 1.00 0.00 O ATOM 347 CB ASP A 26 -8.219 -2.452 3.028 1.00 0.00 C ATOM 348 CG ASP A 26 -9.247 -3.509 3.438 1.00 0.00 C ATOM 349 OD1 ASP A 26 -9.460 -4.430 2.667 1.00 0.00 O ATOM 350 OD2 ASP A 26 -9.801 -3.380 4.517 1.00 0.00 O ATOM 0 H ASP A 26 -7.971 -2.319 0.385 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.878 -1.147 2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.378 -2.926 2.521 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.820 -1.957 3.913 1.00 0.00 H new ATOM 355 N LYS A 27 -7.636 0.329 0.917 1.00 0.00 N ATOM 356 CA LYS A 27 -6.825 1.587 0.831 1.00 0.00 C ATOM 357 C LYS A 27 -5.591 1.494 1.741 1.00 0.00 C ATOM 358 O LYS A 27 -5.252 2.430 2.443 1.00 0.00 O ATOM 359 CB LYS A 27 -7.766 2.707 1.292 1.00 0.00 C ATOM 360 CG LYS A 27 -7.886 3.759 0.187 1.00 0.00 C ATOM 361 CD LYS A 27 -8.851 4.862 0.628 1.00 0.00 C ATOM 362 CE LYS A 27 -8.059 6.026 1.231 1.00 0.00 C ATOM 363 NZ LYS A 27 -9.055 7.119 1.418 1.00 0.00 N ATOM 0 H LYS A 27 -7.826 -0.121 0.021 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.452 1.767 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.748 2.297 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.384 3.165 2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.907 4.185 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.244 3.296 -0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.436 5.209 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.556 4.470 1.361 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.602 5.743 2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.251 6.338 0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.585 7.951 1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.468 7.373 0.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.808 6.796 2.058 1.00 0.00 H new ATOM 377 N TRP A 28 -4.918 0.370 1.731 1.00 0.00 N ATOM 378 CA TRP A 28 -3.704 0.210 2.593 1.00 0.00 C ATOM 379 C TRP A 28 -2.536 -0.376 1.786 1.00 0.00 C ATOM 380 O TRP A 28 -2.621 -0.534 0.583 1.00 0.00 O ATOM 381 CB TRP A 28 -4.125 -0.727 3.741 1.00 0.00 C ATOM 382 CG TRP A 28 -4.574 -2.077 3.242 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.461 -2.546 1.972 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.208 -3.143 4.006 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.986 -3.823 1.916 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.459 -4.236 3.144 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.588 -3.262 5.355 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -6.064 -5.406 3.603 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -6.196 -4.438 5.821 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.434 -5.508 4.946 1.00 0.00 C ATOM 0 H TRP A 28 -5.156 -0.444 1.164 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.353 1.167 2.979 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.288 -0.856 4.427 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.933 -0.264 4.307 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.030 -2.008 1.141 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.020 -4.391 1.069 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.411 -2.443 6.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.245 -6.227 2.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.482 -4.519 6.859 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.903 -6.410 5.310 1.00 0.00 H new ATOM 401 N CYS A 29 -1.443 -0.688 2.437 1.00 0.00 N ATOM 402 CA CYS A 29 -0.271 -1.252 1.701 1.00 0.00 C ATOM 403 C CYS A 29 -0.369 -2.778 1.625 1.00 0.00 C ATOM 404 O CYS A 29 -0.202 -3.473 2.610 1.00 0.00 O ATOM 405 CB CYS A 29 0.958 -0.828 2.507 1.00 0.00 C ATOM 406 SG CYS A 29 1.382 0.885 2.103 1.00 0.00 S ATOM 0 H CYS A 29 -1.312 -0.577 3.442 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.224 -0.890 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.757 -0.922 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.798 -1.485 2.282 1.00 0.00 H new ATOM 411 N LYS A 30 -0.633 -3.299 0.455 1.00 0.00 N ATOM 412 CA LYS A 30 -0.737 -4.778 0.287 1.00 0.00 C ATOM 413 C LYS A 30 0.445 -5.286 -0.546 1.00 0.00 C ATOM 414 O LYS A 30 1.053 -4.540 -1.288 1.00 0.00 O ATOM 415 CB LYS A 30 -2.057 -5.002 -0.456 1.00 0.00 C ATOM 416 CG LYS A 30 -2.572 -6.415 -0.170 1.00 0.00 C ATOM 417 CD LYS A 30 -3.530 -6.849 -1.282 1.00 0.00 C ATOM 418 CE LYS A 30 -4.825 -7.384 -0.664 1.00 0.00 C ATOM 419 NZ LYS A 30 -5.894 -7.050 -1.649 1.00 0.00 N ATOM 0 H LYS A 30 -0.782 -2.759 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.715 -5.311 1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.794 -4.264 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.911 -4.867 -1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.736 -7.111 -0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.082 -6.439 0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.749 -6.006 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.064 -7.618 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.766 -8.459 -0.496 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.021 -6.920 0.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.752 -7.595 -1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.107 -6.033 -1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.569 -7.288 -2.608 1.00 0.00 H new ATOM 433 N VAL A 31 0.773 -6.548 -0.433 1.00 0.00 N ATOM 434 CA VAL A 31 1.919 -7.098 -1.226 1.00 0.00 C ATOM 435 C VAL A 31 1.640 -6.944 -2.728 1.00 0.00 C ATOM 436 O VAL A 31 0.501 -6.919 -3.156 1.00 0.00 O ATOM 437 CB VAL A 31 2.015 -8.581 -0.842 1.00 0.00 C ATOM 438 CG1 VAL A 31 3.206 -9.219 -1.562 1.00 0.00 C ATOM 439 CG2 VAL A 31 2.215 -8.709 0.672 1.00 0.00 C ATOM 0 H VAL A 31 0.300 -7.221 0.171 1.00 0.00 H new ATOM 0 HA VAL A 31 2.851 -6.572 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 31 1.095 -9.088 -1.133 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.274 -10.272 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.069 -9.131 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.124 -8.708 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.283 -9.763 0.942 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.134 -8.200 0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.370 -8.255 1.190 1.00 0.00 H new