USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 18 ASN : amide:sc= 0.356 K(o=1.7,f=-4.7!) USER MOD Set 1.2: A 21 TYR OH : rot -167:sc= 1.36 USER MOD Single : A 1 GLY N :NH3+ 174:sc= -3.1! (180deg=-3.12!) USER MOD Single : A 2 ASN : amide:sc= -0.203 K(o=-0.2,f=-0.73) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -2.21 X(o=-2.2,f=-2.2!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 76:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.871 10.312 2.566 1.00 1.00 N ATOM 2 CA GLY A 1 6.670 9.103 2.674 1.00 1.00 C ATOM 3 C GLY A 1 6.792 8.655 4.132 1.00 1.00 C ATOM 4 O GLY A 1 7.272 7.557 4.410 1.00 1.00 O ATOM 0 H1 GLY A 1 5.887 10.652 1.583 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.891 10.106 2.845 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.263 11.044 3.192 1.00 1.00 H new ATOM 0 HA2 GLY A 1 6.215 8.308 2.082 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.663 9.281 2.260 1.00 1.00 H new ATOM 10 N ASN A 2 6.348 9.528 5.025 1.00 1.00 N ATOM 11 CA ASN A 2 6.402 9.236 6.448 1.00 1.00 C ATOM 12 C ASN A 2 5.170 8.419 6.843 1.00 1.00 C ATOM 13 O ASN A 2 5.123 7.846 7.930 1.00 1.00 O ATOM 14 CB ASN A 2 6.402 10.523 7.274 1.00 1.00 C ATOM 15 CG ASN A 2 5.134 11.339 7.017 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.045 12.120 6.084 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.160 11.117 7.895 1.00 1.00 N ATOM 0 H ASN A 2 5.949 10.437 4.791 1.00 1.00 H new ATOM 0 HA ASN A 2 7.320 8.682 6.645 1.00 1.00 H new ATOM 0 HB2 ASN A 2 6.473 10.279 8.334 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.280 11.120 7.025 1.00 1.00 H new ATOM 0 HD21 ASN A 2 3.273 11.614 7.810 1.00 1.00 H new ATOM 0 HD22 ASN A 2 4.300 10.449 8.654 1.00 1.00 H new ATOM 24 N ASP A 3 4.202 8.393 5.939 1.00 1.00 N ATOM 25 CA ASP A 3 2.972 7.657 6.180 1.00 1.00 C ATOM 26 C ASP A 3 2.876 6.496 5.187 1.00 1.00 C ATOM 27 O ASP A 3 3.125 6.671 3.996 1.00 1.00 O ATOM 28 CB ASP A 3 1.747 8.551 5.982 1.00 1.00 C ATOM 29 CG ASP A 3 1.493 9.557 7.106 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.145 9.095 8.214 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.651 10.766 6.832 1.00 1.00 O ATOM 0 H ASP A 3 4.244 8.870 5.038 1.00 1.00 H new ATOM 0 HA ASP A 3 2.991 7.295 7.208 1.00 1.00 H new ATOM 0 HB2 ASP A 3 1.862 9.097 5.045 1.00 1.00 H new ATOM 0 HB3 ASP A 3 0.867 7.917 5.876 1.00 1.00 H new ATOM 36 N TYR A 4 2.513 5.337 5.716 1.00 1.00 N ATOM 37 CA TYR A 4 2.380 4.147 4.892 1.00 1.00 C ATOM 38 C TYR A 4 1.565 3.070 5.610 1.00 1.00 C ATOM 39 O TYR A 4 0.816 3.370 6.538 1.00 1.00 O ATOM 40 CB TYR A 4 3.802 3.629 4.667 1.00 1.00 C ATOM 41 CG TYR A 4 4.683 3.668 5.917 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.646 2.626 6.820 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.517 4.745 6.141 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.475 2.662 7.997 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.346 4.782 7.317 1.00 1.00 C ATOM 46 CZ TYR A 4 6.284 3.738 8.187 1.00 1.00 C ATOM 47 OH TYR A 4 7.068 3.773 9.298 1.00 1.00 O ATOM 0 H TYR A 4 2.307 5.196 6.705 1.00 1.00 H new ATOM 0 HA TYR A 4 1.868 4.382 3.959 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.751 2.603 4.303 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.274 4.222 3.884 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.995 1.783 6.644 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.547 5.560 5.433 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.455 1.853 8.712 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.002 5.619 7.504 1.00 1.00 H new ATOM 0 HH TYR A 4 7.594 4.600 9.301 1.00 1.00 H new ATOM 57 N GLU A 5 1.739 1.839 5.154 1.00 1.00 N ATOM 58 CA GLU A 5 1.030 0.715 5.742 1.00 1.00 C ATOM 59 C GLU A 5 1.509 -0.599 5.122 1.00 1.00 C ATOM 60 O GLU A 5 0.852 -1.148 4.238 1.00 1.00 O ATOM 61 CB GLU A 5 -0.483 0.878 5.581 1.00 1.00 C ATOM 62 CG GLU A 5 -1.132 1.302 6.900 1.00 1.00 C ATOM 63 CD GLU A 5 -1.389 0.091 7.799 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.425 -0.678 8.004 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.543 -0.039 8.261 1.00 1.00 O ATOM 0 H GLU A 5 2.361 1.595 4.384 1.00 1.00 H new ATOM 0 HA GLU A 5 1.249 0.690 6.809 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.692 1.622 4.813 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.920 -0.062 5.242 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.485 2.012 7.416 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.072 1.816 6.698 1.00 1.00 H new ATOM 72 N ASP A 6 2.649 -1.065 5.609 1.00 1.00 N ATOM 73 CA ASP A 6 3.223 -2.304 5.113 1.00 1.00 C ATOM 74 C ASP A 6 2.452 -3.489 5.698 1.00 1.00 C ATOM 75 O ASP A 6 2.585 -3.798 6.881 1.00 1.00 O ATOM 76 CB ASP A 6 4.688 -2.440 5.535 1.00 1.00 C ATOM 77 CG ASP A 6 5.695 -1.774 4.595 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.715 -2.173 3.410 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.422 -0.882 5.082 1.00 1.00 O ATOM 0 H ASP A 6 3.191 -0.607 6.342 1.00 1.00 H new ATOM 0 HA ASP A 6 3.160 -2.293 4.025 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.805 -2.012 6.531 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.932 -3.500 5.613 1.00 1.00 H new ATOM 84 N ARG A 7 1.661 -4.120 4.842 1.00 1.00 N ATOM 85 CA ARG A 7 0.868 -5.264 5.260 1.00 1.00 C ATOM 86 C ARG A 7 0.258 -5.959 4.041 1.00 1.00 C ATOM 87 O ARG A 7 0.702 -7.039 3.652 1.00 1.00 O ATOM 88 CB ARG A 7 -0.253 -4.839 6.210 1.00 1.00 C ATOM 89 CG ARG A 7 -0.022 -5.400 7.615 1.00 1.00 C ATOM 90 CD ARG A 7 -0.852 -4.640 8.652 1.00 1.00 C ATOM 91 NE ARG A 7 -0.199 -3.353 8.979 1.00 1.00 N ATOM 92 CZ ARG A 7 0.651 -3.179 10.000 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.080 -4.237 10.702 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.073 -1.948 10.318 1.00 1.00 N ATOM 0 H ARG A 7 1.552 -3.861 3.861 1.00 1.00 H new ATOM 0 HA ARG A 7 1.530 -5.954 5.783 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.306 -3.751 6.253 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.212 -5.190 5.827 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.286 -6.457 7.636 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.036 -5.331 7.869 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.855 -4.460 8.266 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.961 -5.242 9.554 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.409 -2.547 8.390 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.759 -5.174 10.459 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.727 -4.105 11.479 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.747 -1.143 9.783 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.720 -1.816 11.095 1.00 1.00 H new ATOM 108 N TYR A 8 -0.749 -5.313 3.473 1.00 1.00 N ATOM 109 CA TYR A 8 -1.425 -5.856 2.307 1.00 1.00 C ATOM 110 C TYR A 8 -0.499 -6.787 1.521 1.00 1.00 C ATOM 111 O TYR A 8 0.413 -6.327 0.836 1.00 1.00 O ATOM 112 CB TYR A 8 -1.785 -4.655 1.431 1.00 1.00 C ATOM 113 CG TYR A 8 -3.260 -4.598 1.029 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.809 -5.612 0.271 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.042 -3.532 1.425 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.197 -5.558 -0.108 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.431 -3.478 1.047 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.939 -4.494 0.299 1.00 1.00 C ATOM 119 OH TYR A 8 -7.251 -4.443 -0.058 1.00 1.00 O ATOM 0 H TYR A 8 -1.114 -4.418 3.799 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.300 -6.433 2.605 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.529 -3.740 1.964 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.174 -4.680 0.529 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.197 -6.447 -0.038 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.613 -2.738 2.018 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.639 -6.345 -0.702 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.054 -2.650 1.351 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.657 -3.627 0.303 1.00 1.00 H new ATOM 129 N TYR A 9 -0.766 -8.078 1.646 1.00 1.00 N ATOM 130 CA TYR A 9 0.032 -9.078 0.956 1.00 1.00 C ATOM 131 C TYR A 9 0.297 -8.663 -0.493 1.00 1.00 C ATOM 132 O TYR A 9 -0.600 -8.717 -1.332 1.00 1.00 O ATOM 133 CB TYR A 9 -0.801 -10.361 0.962 1.00 1.00 C ATOM 134 CG TYR A 9 -2.299 -10.129 1.171 1.00 1.00 C ATOM 135 CD1 TYR A 9 -2.789 -9.880 2.437 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.160 -10.169 0.093 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.198 -9.662 2.633 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.570 -9.950 0.290 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.019 -9.708 1.550 1.00 1.00 C ATOM 140 OH TYR A 9 -6.351 -9.502 1.736 1.00 1.00 O ATOM 0 H TYR A 9 -1.524 -8.455 2.215 1.00 1.00 H new ATOM 0 HA TYR A 9 0.997 -9.204 1.447 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.653 -10.883 0.016 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.432 -11.018 1.750 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.115 -9.849 3.280 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.777 -10.364 -0.898 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.594 -9.466 3.618 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.255 -9.977 -0.545 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.815 -9.563 0.875 1.00 1.00 H new ATOM 150 N ARG A 10 1.534 -8.257 -0.742 1.00 1.00 N ATOM 151 CA ARG A 10 1.928 -7.833 -2.074 1.00 1.00 C ATOM 152 C ARG A 10 2.232 -9.050 -2.950 1.00 1.00 C ATOM 153 O ARG A 10 3.294 -9.659 -2.827 1.00 1.00 O ATOM 154 CB ARG A 10 3.162 -6.930 -2.023 1.00 1.00 C ATOM 155 CG ARG A 10 2.829 -5.583 -1.378 1.00 1.00 C ATOM 156 CD ARG A 10 3.222 -5.571 0.101 1.00 1.00 C ATOM 157 NE ARG A 10 3.594 -4.199 0.514 1.00 1.00 N ATOM 158 CZ ARG A 10 2.790 -3.379 1.204 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.517 -3.727 1.436 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.259 -2.210 1.662 1.00 1.00 N ATOM 0 H ARG A 10 2.276 -8.213 -0.043 1.00 1.00 H new ATOM 0 HA ARG A 10 1.098 -7.271 -2.501 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.954 -7.422 -1.458 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.542 -6.770 -3.032 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.353 -4.785 -1.904 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.762 -5.383 -1.476 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.392 -5.931 0.709 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.058 -6.250 0.269 1.00 1.00 H new ATOM 0 HE ARG A 10 4.520 -3.857 0.257 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.160 -4.616 1.087 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.905 -3.102 1.961 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.228 -1.945 1.485 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.647 -1.586 2.187 1.00 1.00 H new ATOM 174 N GLU A 11 1.281 -9.369 -3.816 1.00 1.00 N ATOM 175 CA GLU A 11 1.434 -10.503 -4.712 1.00 1.00 C ATOM 176 C GLU A 11 1.579 -10.021 -6.157 1.00 1.00 C ATOM 177 O GLU A 11 2.611 -10.242 -6.788 1.00 1.00 O ATOM 178 CB GLU A 11 0.260 -11.474 -4.573 1.00 1.00 C ATOM 179 CG GLU A 11 -0.632 -11.090 -3.390 1.00 1.00 C ATOM 180 CD GLU A 11 -0.144 -11.748 -2.098 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.951 -11.355 -1.640 1.00 1.00 O ATOM 182 OE2 GLU A 11 -0.876 -12.630 -1.598 1.00 1.00 O ATOM 0 H GLU A 11 0.402 -8.862 -3.916 1.00 1.00 H new ATOM 0 HA GLU A 11 2.341 -11.040 -4.436 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.327 -11.474 -5.491 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.636 -12.488 -4.435 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.637 -10.007 -3.271 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.659 -11.394 -3.591 1.00 1.00 H new ATOM 189 N ASN A 12 0.529 -9.372 -6.639 1.00 1.00 N ATOM 190 CA ASN A 12 0.526 -8.858 -7.998 1.00 1.00 C ATOM 191 C ASN A 12 -0.901 -8.466 -8.387 1.00 1.00 C ATOM 192 O ASN A 12 -1.231 -7.282 -8.438 1.00 1.00 O ATOM 193 CB ASN A 12 1.012 -9.917 -8.989 1.00 1.00 C ATOM 194 CG ASN A 12 0.449 -9.659 -10.387 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.376 -8.536 -10.858 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.056 -10.758 -11.023 1.00 1.00 N ATOM 0 H ASN A 12 -0.326 -9.190 -6.112 1.00 1.00 H new ATOM 0 HA ASN A 12 1.194 -7.997 -8.034 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.101 -9.913 -9.025 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.708 -10.906 -8.648 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.334 -10.691 -11.963 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.145 -11.668 -10.571 1.00 1.00 H new ATOM 203 N MET A 13 -1.708 -9.482 -8.651 1.00 1.00 N ATOM 204 CA MET A 13 -3.092 -9.259 -9.034 1.00 1.00 C ATOM 205 C MET A 13 -3.848 -8.502 -7.941 1.00 1.00 C ATOM 206 O MET A 13 -3.236 -7.895 -7.064 1.00 1.00 O ATOM 207 CB MET A 13 -3.775 -10.604 -9.290 1.00 1.00 C ATOM 208 CG MET A 13 -3.124 -11.334 -10.467 1.00 1.00 C ATOM 209 SD MET A 13 -3.858 -12.949 -10.665 1.00 1.00 S ATOM 210 CE MET A 13 -5.123 -12.569 -11.865 1.00 1.00 C ATOM 0 H MET A 13 -1.430 -10.463 -8.607 1.00 1.00 H new ATOM 0 HA MET A 13 -3.105 -8.657 -9.942 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.714 -11.223 -8.395 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.833 -10.445 -9.496 1.00 1.00 H new ATOM 0 HG2 MET A 13 -3.251 -10.753 -11.381 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.052 -11.431 -10.297 1.00 1.00 H new ATOM 0 HE1 MET A 13 -5.682 -13.474 -12.104 1.00 1.00 H new ATOM 0 HE2 MET A 13 -5.802 -11.821 -11.454 1.00 1.00 H new ATOM 0 HE3 MET A 13 -4.659 -12.179 -12.771 1.00 1.00 H new ATOM 220 N TYR A 14 -5.169 -8.563 -8.029 1.00 1.00 N ATOM 221 CA TYR A 14 -6.016 -7.891 -7.058 1.00 1.00 C ATOM 222 C TYR A 14 -5.868 -8.522 -5.672 1.00 1.00 C ATOM 223 O TYR A 14 -6.729 -9.287 -5.239 1.00 1.00 O ATOM 224 CB TYR A 14 -7.453 -8.087 -7.544 1.00 1.00 C ATOM 225 CG TYR A 14 -8.503 -7.382 -6.682 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.133 -6.784 -5.495 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.820 -7.345 -7.092 1.00 1.00 C ATOM 228 CE1 TYR A 14 -9.121 -6.121 -4.684 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.808 -6.682 -6.281 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.410 -6.103 -5.117 1.00 1.00 C ATOM 231 OH TYR A 14 -11.343 -5.477 -4.351 1.00 1.00 O ATOM 0 H TYR A 14 -5.673 -9.068 -8.758 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.743 -6.839 -6.974 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.533 -7.721 -8.568 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.675 -9.154 -7.569 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.102 -6.813 -5.174 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -10.110 -7.813 -8.021 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.845 -5.649 -3.753 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.842 -6.645 -6.590 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.219 -5.542 -4.784 1.00 1.00 H new ATOM 241 N ARG A 15 -4.770 -8.178 -5.014 1.00 1.00 N ATOM 242 CA ARG A 15 -4.499 -8.702 -3.686 1.00 1.00 C ATOM 243 C ARG A 15 -4.060 -7.574 -2.750 1.00 1.00 C ATOM 244 O ARG A 15 -3.932 -7.778 -1.544 1.00 1.00 O ATOM 245 CB ARG A 15 -3.408 -9.773 -3.729 1.00 1.00 C ATOM 246 CG ARG A 15 -3.997 -11.142 -4.078 1.00 1.00 C ATOM 247 CD ARG A 15 -4.414 -11.898 -2.815 1.00 1.00 C ATOM 248 NE ARG A 15 -5.018 -13.199 -3.179 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.371 -14.371 -3.119 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.079 -14.405 -2.764 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.016 -15.508 -3.412 1.00 1.00 N ATOM 0 H ARG A 15 -4.058 -7.543 -5.376 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.419 -9.152 -3.313 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.653 -9.499 -4.466 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -2.906 -9.825 -2.763 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.860 -11.015 -4.731 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.262 -11.728 -4.631 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.547 -12.057 -2.174 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.128 -11.304 -2.245 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.988 -13.204 -3.495 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.589 -13.539 -2.540 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.586 -15.297 -2.718 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.000 -15.482 -3.681 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.523 -16.400 -3.366 1.00 1.00 H new ATOM 265 N TYR A 16 -3.842 -6.408 -3.342 1.00 1.00 N ATOM 266 CA TYR A 16 -3.420 -5.248 -2.576 1.00 1.00 C ATOM 267 C TYR A 16 -3.288 -4.017 -3.474 1.00 1.00 C ATOM 268 O TYR A 16 -2.941 -4.135 -4.648 1.00 1.00 O ATOM 269 CB TYR A 16 -2.044 -5.597 -2.004 1.00 1.00 C ATOM 270 CG TYR A 16 -0.873 -5.095 -2.852 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.528 -5.756 -4.013 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.161 -3.982 -2.454 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.574 -5.284 -4.810 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.941 -3.510 -3.252 1.00 1.00 C ATOM 275 CZ TYR A 16 1.254 -4.184 -4.390 1.00 1.00 C ATOM 276 OH TYR A 16 2.296 -3.739 -5.143 1.00 1.00 O ATOM 0 H TYR A 16 -3.950 -6.242 -4.343 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.149 -5.016 -1.799 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.961 -5.176 -1.002 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.968 -6.680 -1.902 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.085 -6.628 -4.324 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.430 -3.465 -1.545 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.854 -5.792 -5.721 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.506 -2.640 -2.953 1.00 1.00 H new ATOM 0 HH TYR A 16 2.688 -2.945 -4.723 1.00 1.00 H new ATOM 286 N PRO A 17 -3.580 -2.832 -2.873 1.00 1.00 N ATOM 287 CA PRO A 17 -3.498 -1.580 -3.605 1.00 1.00 C ATOM 288 C PRO A 17 -2.041 -1.158 -3.808 1.00 1.00 C ATOM 289 O PRO A 17 -1.448 -1.440 -4.848 1.00 1.00 O ATOM 290 CB PRO A 17 -4.294 -0.586 -2.776 1.00 1.00 C ATOM 291 CG PRO A 17 -4.401 -1.193 -1.387 1.00 1.00 C ATOM 292 CD PRO A 17 -3.994 -2.654 -1.484 1.00 1.00 C ATOM 0 HA PRO A 17 -3.907 -1.655 -4.613 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.795 0.382 -2.742 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.281 -0.420 -3.207 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.755 -0.662 -0.688 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.420 -1.105 -1.009 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.181 -2.885 -0.796 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.824 -3.314 -1.230 1.00 1.00 H new ATOM 300 N ASN A 18 -1.506 -0.489 -2.797 1.00 1.00 N ATOM 301 CA ASN A 18 -0.130 -0.025 -2.851 1.00 1.00 C ATOM 302 C ASN A 18 0.309 0.418 -1.454 1.00 1.00 C ATOM 303 O ASN A 18 1.047 -0.295 -0.776 1.00 1.00 O ATOM 304 CB ASN A 18 0.011 1.172 -3.793 1.00 1.00 C ATOM 305 CG ASN A 18 -1.361 1.721 -4.192 1.00 1.00 C ATOM 306 OD1 ASN A 18 -2.106 2.248 -3.382 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.651 1.568 -5.480 1.00 1.00 N ATOM 0 H ASN A 18 -2.001 -0.257 -1.936 1.00 1.00 H new ATOM 0 HA ASN A 18 0.489 -0.845 -3.215 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.593 1.955 -3.307 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.561 0.874 -4.686 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.543 1.901 -5.845 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.981 1.118 -6.104 1.00 1.00 H new ATOM 314 N GLN A 19 -0.163 1.593 -1.065 1.00 1.00 N ATOM 315 CA GLN A 19 0.171 2.140 0.238 1.00 1.00 C ATOM 316 C GLN A 19 1.677 2.393 0.337 1.00 1.00 C ATOM 317 O GLN A 19 2.282 2.158 1.382 1.00 1.00 O ATOM 318 CB GLN A 19 -0.304 1.214 1.360 1.00 1.00 C ATOM 319 CG GLN A 19 -1.597 0.497 0.967 1.00 1.00 C ATOM 320 CD GLN A 19 -2.419 0.131 2.205 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.477 0.681 2.464 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.876 -0.825 2.952 1.00 1.00 N ATOM 0 H GLN A 19 -0.775 2.182 -1.630 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.347 3.092 0.354 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.470 0.480 1.583 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.466 1.792 2.270 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.187 1.137 0.311 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.360 -0.405 0.404 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.987 -1.244 2.678 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.348 -1.140 3.800 1.00 1.00 H new ATOM 331 N VAL A 20 2.239 2.867 -0.765 1.00 1.00 N ATOM 332 CA VAL A 20 3.663 3.154 -0.815 1.00 1.00 C ATOM 333 C VAL A 20 3.891 4.447 -1.600 1.00 1.00 C ATOM 334 O VAL A 20 4.170 4.411 -2.797 1.00 1.00 O ATOM 335 CB VAL A 20 4.417 1.958 -1.402 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.559 0.839 -0.368 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.733 1.449 -2.672 1.00 1.00 C ATOM 0 H VAL A 20 1.734 3.060 -1.630 1.00 1.00 H new ATOM 0 HA VAL A 20 4.057 3.309 0.189 1.00 1.00 H new ATOM 0 HB VAL A 20 5.418 2.292 -1.673 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.098 0.001 -0.810 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.110 1.210 0.496 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.570 0.508 -0.052 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.289 0.599 -3.069 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.715 1.139 -2.438 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.708 2.245 -3.416 1.00 1.00 H new ATOM 347 N TYR A 21 3.763 5.561 -0.893 1.00 1.00 N ATOM 348 CA TYR A 21 3.951 6.864 -1.508 1.00 1.00 C ATOM 349 C TYR A 21 3.704 7.987 -0.499 1.00 1.00 C ATOM 350 O TYR A 21 3.305 7.730 0.636 1.00 1.00 O ATOM 351 CB TYR A 21 2.909 6.958 -2.624 1.00 1.00 C ATOM 352 CG TYR A 21 1.617 6.190 -2.336 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.070 6.212 -1.069 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.000 5.476 -3.342 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.146 5.490 -0.798 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.216 4.754 -3.071 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.729 4.796 -1.812 1.00 1.00 C ATOM 358 OH TYR A 21 -1.877 4.114 -1.556 1.00 1.00 O ATOM 0 H TYR A 21 3.531 5.588 0.100 1.00 1.00 H new ATOM 0 HA TYR A 21 4.971 6.970 -1.879 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.666 8.007 -2.793 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.346 6.580 -3.548 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.554 6.770 -0.281 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.429 5.458 -4.333 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.585 5.499 0.189 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.710 4.192 -3.850 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.069 3.505 -2.300 1.00 1.00 H new ATOM 368 N TYR A 22 3.950 9.209 -0.950 1.00 1.00 N ATOM 369 CA TYR A 22 3.759 10.372 -0.101 1.00 1.00 C ATOM 370 C TYR A 22 2.393 11.015 -0.351 1.00 1.00 C ATOM 371 O TYR A 22 2.295 12.231 -0.508 1.00 1.00 O ATOM 372 CB TYR A 22 4.856 11.365 -0.492 1.00 1.00 C ATOM 373 CG TYR A 22 5.243 11.313 -1.971 1.00 1.00 C ATOM 374 CD1 TYR A 22 4.297 11.578 -2.941 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.536 11.001 -2.336 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.661 11.530 -4.334 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.901 10.953 -3.728 1.00 1.00 C ATOM 378 CZ TYR A 22 5.945 11.220 -4.658 1.00 1.00 C ATOM 379 OH TYR A 22 6.289 11.174 -5.973 1.00 1.00 O ATOM 0 H TYR A 22 4.280 9.418 -1.892 1.00 1.00 H new ATOM 0 HA TYR A 22 3.806 10.091 0.951 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.522 12.374 -0.250 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.742 11.169 0.112 1.00 1.00 H new ATOM 0 HD1 TYR A 22 3.284 11.821 -2.656 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.275 10.792 -1.577 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.931 11.735 -5.103 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.910 10.711 -4.027 1.00 1.00 H new ATOM 0 HH TYR A 22 7.237 10.941 -6.055 1.00 1.00 H new ATOM 389 N ARG A 23 1.373 10.169 -0.379 1.00 1.00 N ATOM 390 CA ARG A 23 0.018 10.640 -0.608 1.00 1.00 C ATOM 391 C ARG A 23 -0.776 10.627 0.701 1.00 1.00 C ATOM 392 O ARG A 23 -1.603 11.507 0.938 1.00 1.00 O ATOM 393 CB ARG A 23 -0.701 9.769 -1.640 1.00 1.00 C ATOM 394 CG ARG A 23 -0.808 10.489 -2.986 1.00 1.00 C ATOM 395 CD ARG A 23 0.210 9.936 -3.985 1.00 1.00 C ATOM 396 NE ARG A 23 -0.070 8.508 -4.255 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.711 8.060 -5.344 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.140 8.927 -6.272 1.00 1.00 N ATOM 399 NH2 ARG A 23 -0.923 6.747 -5.504 1.00 1.00 N ATOM 0 H ARG A 23 1.458 9.161 -0.247 1.00 1.00 H new ATOM 0 HA ARG A 23 0.081 11.659 -0.990 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.162 8.830 -1.768 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.698 9.518 -1.278 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.815 10.373 -3.386 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.642 11.557 -2.846 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.167 10.505 -4.913 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.219 10.049 -3.589 1.00 1.00 H new ATOM 0 HE ARG A 23 0.245 7.821 -3.569 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.979 9.927 -6.149 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.628 8.587 -7.101 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.597 6.088 -4.797 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.411 6.406 -6.333 1.00 1.00 H new ATOM 413 N PRO A 24 -0.489 9.595 1.537 1.00 1.00 N ATOM 414 CA PRO A 24 -1.166 9.456 2.816 1.00 1.00 C ATOM 415 C PRO A 24 -0.635 10.471 3.830 1.00 1.00 C ATOM 416 O PRO A 24 -0.822 10.306 5.034 1.00 1.00 O ATOM 417 CB PRO A 24 -0.924 8.015 3.235 1.00 1.00 C ATOM 418 CG PRO A 24 0.260 7.535 2.412 1.00 1.00 C ATOM 419 CD PRO A 24 0.485 8.535 1.290 1.00 1.00 C ATOM 0 HA PRO A 24 -2.234 9.664 2.752 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.710 7.949 4.302 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.805 7.401 3.048 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.150 7.454 3.035 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.065 6.543 2.005 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.504 8.922 1.303 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.331 8.076 0.314 1.00 1.00 H new ATOM 427 N VAL A 25 0.017 11.498 3.306 1.00 1.00 N ATOM 428 CA VAL A 25 0.577 12.540 4.150 1.00 1.00 C ATOM 429 C VAL A 25 -0.348 13.759 4.130 1.00 1.00 C ATOM 430 O VAL A 25 -0.234 14.643 4.977 1.00 1.00 O ATOM 431 CB VAL A 25 2.004 12.865 3.705 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.900 11.627 3.789 1.00 1.00 C ATOM 433 CG2 VAL A 25 2.016 13.455 2.293 1.00 1.00 C ATOM 0 H VAL A 25 0.170 11.631 2.306 1.00 1.00 H new ATOM 0 HA VAL A 25 0.643 12.199 5.183 1.00 1.00 H new ATOM 0 HB VAL A 25 2.405 13.616 4.386 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.909 11.885 3.467 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.928 11.267 4.818 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.502 10.845 3.142 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.042 13.677 2.000 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.587 12.736 1.595 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.427 14.372 2.277 1.00 1.00 H new ATOM 443 N CYS A 26 -1.243 13.766 3.153 1.00 1.00 N ATOM 444 CA CYS A 26 -2.187 14.862 3.012 1.00 1.00 C ATOM 445 C CYS A 26 -3.087 14.884 4.249 1.00 1.00 C ATOM 446 O CYS A 26 -3.996 14.027 4.305 1.00 1.00 O ATOM 447 CB CYS A 26 -2.997 14.747 1.719 1.00 1.00 C ATOM 448 SG CYS A 26 -1.894 14.308 0.326 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.846 15.756 5.111 1.00 1.00 O ATOM 0 H CYS A 26 -1.335 13.031 2.452 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.645 15.805 2.942 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.772 13.989 1.832 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.501 15.691 1.511 1.00 1.00 H new ATOM 0 HG CYS A 26 -1.587 13.047 0.396 1.00 1.00 H new TER 455 CYS A 26