USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 131:sc= -0.0512 (180deg=-1.16) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 78:sc= 0.939 USER MOD Single : A 19 SER OG : rot 180:sc=-0.00463 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot -89:sc= 0.102 USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 1.11 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.714 9.303 -0.100 1.00 0.00 N ATOM 2 CA GLY A 1 4.793 10.106 -0.886 1.00 0.00 C ATOM 3 C GLY A 1 4.560 9.576 -2.293 1.00 0.00 C ATOM 4 O GLY A 1 4.100 10.313 -3.162 1.00 0.00 O ATOM 0 H1 GLY A 1 6.427 9.921 0.337 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.189 8.800 0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.837 10.159 -0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.178 11.124 -0.951 1.00 0.00 H new ATOM 8 N SER A 2 4.872 8.308 -2.524 1.00 0.00 N ATOM 9 CA SER A 2 4.690 7.711 -3.840 1.00 0.00 C ATOM 10 C SER A 2 4.160 6.288 -3.721 1.00 0.00 C ATOM 11 O SER A 2 4.369 5.624 -2.708 1.00 0.00 O ATOM 12 CB SER A 2 6.019 7.707 -4.599 1.00 0.00 C ATOM 13 OG SER A 2 6.599 9.001 -4.628 1.00 0.00 O ATOM 0 H SER A 2 5.251 7.675 -1.820 1.00 0.00 H new ATOM 0 HA SER A 2 3.961 8.307 -4.389 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.708 7.008 -4.126 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.857 7.355 -5.618 1.00 0.00 H new ATOM 0 HG SER A 2 7.447 8.968 -5.118 1.00 0.00 H new ATOM 19 N LEU A 3 3.481 5.816 -4.758 1.00 0.00 N ATOM 20 CA LEU A 3 2.946 4.459 -4.759 1.00 0.00 C ATOM 21 C LEU A 3 4.104 3.471 -4.785 1.00 0.00 C ATOM 22 O LEU A 3 5.007 3.596 -5.610 1.00 0.00 O ATOM 23 CB LEU A 3 2.033 4.243 -5.968 1.00 0.00 C ATOM 24 CG LEU A 3 0.829 5.182 -6.047 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.016 4.906 -7.302 1.00 0.00 C ATOM 26 CD2 LEU A 3 -0.039 5.036 -4.808 1.00 0.00 C ATOM 0 H LEU A 3 3.288 6.349 -5.606 1.00 0.00 H new ATOM 0 HA LEU A 3 2.353 4.302 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.625 4.359 -6.876 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.672 3.215 -5.952 1.00 0.00 H new ATOM 0 HG LEU A 3 1.195 6.208 -6.095 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.836 5.584 -7.340 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.641 5.059 -8.182 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.340 3.876 -7.285 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.892 5.711 -4.880 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.395 4.009 -4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.546 5.284 -3.922 1.00 0.00 H new ATOM 38 N CYS A 4 4.105 2.513 -3.870 1.00 0.00 N ATOM 39 CA CYS A 4 5.205 1.553 -3.811 1.00 0.00 C ATOM 40 C CYS A 4 4.871 0.230 -4.495 1.00 0.00 C ATOM 41 O CYS A 4 5.462 -0.801 -4.177 1.00 0.00 O ATOM 42 CB CYS A 4 5.603 1.307 -2.357 1.00 0.00 C ATOM 43 SG CYS A 4 4.240 0.730 -1.302 1.00 0.00 S ATOM 0 H CYS A 4 3.375 2.378 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 4 6.042 1.989 -4.356 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.405 0.570 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.005 2.231 -1.940 1.00 0.00 H new ATOM 48 N GLY A 5 3.942 0.268 -5.444 1.00 0.00 N ATOM 49 CA GLY A 5 3.561 -0.938 -6.167 1.00 0.00 C ATOM 50 C GLY A 5 2.967 -2.000 -5.260 1.00 0.00 C ATOM 51 O GLY A 5 3.090 -3.194 -5.524 1.00 0.00 O ATOM 0 H GLY A 5 3.444 1.112 -5.728 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.837 -0.680 -6.940 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.436 -1.346 -6.673 1.00 0.00 H new ATOM 55 N ASP A 6 2.313 -1.554 -4.200 1.00 0.00 N ATOM 56 CA ASP A 6 1.678 -2.449 -3.241 1.00 0.00 C ATOM 57 C ASP A 6 0.220 -2.027 -3.099 1.00 0.00 C ATOM 58 O ASP A 6 -0.113 -0.871 -3.382 1.00 0.00 O ATOM 59 CB ASP A 6 2.400 -2.380 -1.891 1.00 0.00 C ATOM 60 CG ASP A 6 2.293 -3.664 -1.087 1.00 0.00 C ATOM 61 OD1 ASP A 6 1.179 -4.214 -0.973 1.00 0.00 O ATOM 62 OD2 ASP A 6 3.327 -4.114 -0.543 1.00 0.00 O ATOM 0 H ASP A 6 2.206 -0.564 -3.979 1.00 0.00 H new ATOM 0 HA ASP A 6 1.733 -3.480 -3.589 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.452 -2.152 -2.061 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.986 -1.558 -1.307 1.00 0.00 H new ATOM 67 N THR A 7 -0.648 -2.934 -2.679 1.00 0.00 N ATOM 68 CA THR A 7 -2.062 -2.607 -2.534 1.00 0.00 C ATOM 69 C THR A 7 -2.701 -3.331 -1.353 1.00 0.00 C ATOM 70 O THR A 7 -2.424 -4.502 -1.098 1.00 0.00 O ATOM 71 CB THR A 7 -2.855 -2.951 -3.811 1.00 0.00 C ATOM 72 OG1 THR A 7 -2.436 -4.222 -4.321 1.00 0.00 O ATOM 73 CG2 THR A 7 -2.680 -1.884 -4.884 1.00 0.00 C ATOM 0 H THR A 7 -0.404 -3.894 -2.434 1.00 0.00 H new ATOM 0 HA THR A 7 -2.104 -1.533 -2.355 1.00 0.00 H new ATOM 0 HB THR A 7 -3.911 -2.992 -3.545 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.946 -4.434 -5.131 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.253 -2.160 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.036 -0.926 -4.506 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.625 -1.801 -5.146 1.00 0.00 H new ATOM 81 N CYS A 8 -3.583 -2.630 -0.653 1.00 0.00 N ATOM 82 CA CYS A 8 -4.286 -3.198 0.490 1.00 0.00 C ATOM 83 C CYS A 8 -5.579 -3.871 0.031 1.00 0.00 C ATOM 84 O CYS A 8 -6.627 -3.719 0.655 1.00 0.00 O ATOM 85 CB CYS A 8 -4.595 -2.107 1.525 1.00 0.00 C ATOM 86 SG CYS A 8 -3.156 -1.076 1.968 1.00 0.00 S ATOM 0 H CYS A 8 -3.830 -1.662 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.645 -3.947 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.384 -1.464 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.984 -2.577 2.428 1.00 0.00 H new ATOM 91 N PHE A 9 -5.493 -4.607 -1.075 1.00 0.00 N ATOM 92 CA PHE A 9 -6.648 -5.304 -1.632 1.00 0.00 C ATOM 93 C PHE A 9 -6.998 -6.532 -0.801 1.00 0.00 C ATOM 94 O PHE A 9 -8.148 -6.734 -0.427 1.00 0.00 O ATOM 95 CB PHE A 9 -6.374 -5.734 -3.078 1.00 0.00 C ATOM 96 CG PHE A 9 -6.690 -4.688 -4.114 1.00 0.00 C ATOM 97 CD1 PHE A 9 -6.339 -3.360 -3.928 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.337 -5.047 -5.286 1.00 0.00 C ATOM 99 CE1 PHE A 9 -6.629 -2.413 -4.891 1.00 0.00 C ATOM 100 CE2 PHE A 9 -7.631 -4.102 -6.251 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.275 -2.784 -6.053 1.00 0.00 C ATOM 0 H PHE A 9 -4.631 -4.736 -1.605 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.490 -4.612 -1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.323 -6.010 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.958 -6.629 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.834 -3.063 -3.021 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.615 -6.078 -5.447 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.350 -1.381 -4.735 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.138 -4.395 -7.158 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.501 -2.044 -6.806 1.00 0.00 H new ATOM 111 N VAL A 10 -5.991 -7.353 -0.531 1.00 0.00 N ATOM 112 CA VAL A 10 -6.181 -8.574 0.244 1.00 0.00 C ATOM 113 C VAL A 10 -6.451 -8.274 1.715 1.00 0.00 C ATOM 114 O VAL A 10 -7.486 -8.652 2.259 1.00 0.00 O ATOM 115 CB VAL A 10 -4.957 -9.510 0.130 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.039 -10.340 -1.141 1.00 0.00 C ATOM 117 CG2 VAL A 10 -3.654 -8.717 0.159 1.00 0.00 C ATOM 0 H VAL A 10 -5.031 -7.195 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.053 -9.075 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.966 -10.180 0.990 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.169 -10.994 -1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.946 -10.944 -1.123 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.061 -9.678 -2.007 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.810 -9.401 0.077 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.636 -8.017 -0.676 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.584 -8.166 1.097 1.00 0.00 H new ATOM 127 N LEU A 11 -5.510 -7.598 2.346 1.00 0.00 N ATOM 128 CA LEU A 11 -5.627 -7.239 3.750 1.00 0.00 C ATOM 129 C LEU A 11 -4.840 -5.963 4.006 1.00 0.00 C ATOM 130 O LEU A 11 -5.354 -4.996 4.570 1.00 0.00 O ATOM 131 CB LEU A 11 -5.105 -8.394 4.626 1.00 0.00 C ATOM 132 CG LEU A 11 -5.529 -8.382 6.104 1.00 0.00 C ATOM 133 CD1 LEU A 11 -4.775 -7.319 6.891 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.032 -8.170 6.225 1.00 0.00 C ATOM 0 H LEU A 11 -4.646 -7.283 1.904 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.672 -7.063 4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.436 -9.334 4.184 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.016 -8.388 4.584 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.276 -9.353 6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.099 -7.338 7.931 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.705 -7.520 6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.980 -6.337 6.465 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.315 -8.164 7.278 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.303 -7.217 5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.556 -8.977 5.713 1.00 0.00 H new ATOM 146 N GLY A 12 -3.593 -5.969 3.568 1.00 0.00 N ATOM 147 CA GLY A 12 -2.736 -4.821 3.737 1.00 0.00 C ATOM 148 C GLY A 12 -1.511 -4.915 2.862 1.00 0.00 C ATOM 149 O GLY A 12 -1.388 -5.850 2.069 1.00 0.00 O ATOM 0 H GLY A 12 -3.156 -6.759 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.289 -3.913 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.434 -4.741 4.781 1.00 0.00 H new ATOM 153 N CYS A 13 -0.623 -3.946 3.002 1.00 0.00 N ATOM 154 CA CYS A 13 0.604 -3.893 2.219 1.00 0.00 C ATOM 155 C CYS A 13 1.557 -5.019 2.588 1.00 0.00 C ATOM 156 O CYS A 13 1.704 -5.361 3.765 1.00 0.00 O ATOM 157 CB CYS A 13 1.306 -2.557 2.451 1.00 0.00 C ATOM 158 SG CYS A 13 0.213 -1.117 2.268 1.00 0.00 S ATOM 0 H CYS A 13 -0.730 -3.174 3.660 1.00 0.00 H new ATOM 0 HA CYS A 13 0.329 -4.003 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.735 -2.551 3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.134 -2.465 1.749 1.00 0.00 H new ATOM 163 N ASN A 14 2.227 -5.563 1.581 1.00 0.00 N ATOM 164 CA ASN A 14 3.202 -6.614 1.791 1.00 0.00 C ATOM 165 C ASN A 14 4.394 -6.029 2.537 1.00 0.00 C ATOM 166 O ASN A 14 4.853 -6.574 3.543 1.00 0.00 O ATOM 167 CB ASN A 14 3.645 -7.207 0.448 1.00 0.00 C ATOM 168 CG ASN A 14 4.815 -8.163 0.582 1.00 0.00 C ATOM 169 OD1 ASN A 14 4.734 -9.180 1.265 1.00 0.00 O ATOM 170 ND2 ASN A 14 5.914 -7.844 -0.086 1.00 0.00 N ATOM 0 H ASN A 14 2.109 -5.288 0.606 1.00 0.00 H new ATOM 0 HA ASN A 14 2.759 -7.417 2.381 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.804 -7.731 -0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.920 -6.397 -0.228 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.731 -8.453 -0.043 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.942 -6.990 -0.643 1.00 0.00 H new ATOM 177 N ASP A 15 4.863 -4.887 2.051 1.00 0.00 N ATOM 178 CA ASP A 15 5.971 -4.186 2.681 1.00 0.00 C ATOM 179 C ASP A 15 5.468 -3.381 3.876 1.00 0.00 C ATOM 180 O ASP A 15 4.508 -2.617 3.765 1.00 0.00 O ATOM 181 CB ASP A 15 6.683 -3.278 1.674 1.00 0.00 C ATOM 182 CG ASP A 15 7.595 -2.264 2.337 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.370 -2.640 3.238 1.00 0.00 O ATOM 184 OD2 ASP A 15 7.547 -1.081 1.950 1.00 0.00 O ATOM 0 H ASP A 15 4.491 -4.427 1.220 1.00 0.00 H new ATOM 0 HA ASP A 15 6.693 -4.922 3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.268 -3.892 0.989 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.938 -2.753 1.076 1.00 0.00 H new ATOM 189 N SER A 16 6.114 -3.570 5.019 1.00 0.00 N ATOM 190 CA SER A 16 5.738 -2.889 6.253 1.00 0.00 C ATOM 191 C SER A 16 6.085 -1.398 6.226 1.00 0.00 C ATOM 192 O SER A 16 5.686 -0.647 7.115 1.00 0.00 O ATOM 193 CB SER A 16 6.425 -3.570 7.434 1.00 0.00 C ATOM 194 OG SER A 16 6.164 -4.965 7.427 1.00 0.00 O ATOM 0 H SER A 16 6.912 -4.198 5.118 1.00 0.00 H new ATOM 0 HA SER A 16 4.655 -2.960 6.357 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.500 -3.395 7.386 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.072 -3.133 8.368 1.00 0.00 H new ATOM 0 HG SER A 16 6.613 -5.386 8.190 1.00 0.00 H new ATOM 200 N SER A 17 6.829 -0.978 5.216 1.00 0.00 N ATOM 201 CA SER A 17 7.225 0.417 5.093 1.00 0.00 C ATOM 202 C SER A 17 6.166 1.213 4.325 1.00 0.00 C ATOM 203 O SER A 17 6.161 2.445 4.343 1.00 0.00 O ATOM 204 CB SER A 17 8.573 0.511 4.380 1.00 0.00 C ATOM 205 OG SER A 17 9.439 -0.539 4.782 1.00 0.00 O ATOM 0 H SER A 17 7.171 -1.582 4.469 1.00 0.00 H new ATOM 0 HA SER A 17 7.317 0.843 6.092 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.421 0.468 3.302 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.037 1.473 4.599 1.00 0.00 H new ATOM 0 HG SER A 17 9.188 -1.365 4.319 1.00 0.00 H new ATOM 211 N CYS A 18 5.276 0.501 3.649 1.00 0.00 N ATOM 212 CA CYS A 18 4.214 1.132 2.877 1.00 0.00 C ATOM 213 C CYS A 18 2.968 1.343 3.727 1.00 0.00 C ATOM 214 O CYS A 18 2.560 0.454 4.473 1.00 0.00 O ATOM 215 CB CYS A 18 3.855 0.276 1.664 1.00 0.00 C ATOM 216 SG CYS A 18 5.168 0.157 0.408 1.00 0.00 S ATOM 0 H CYS A 18 5.268 -0.519 3.619 1.00 0.00 H new ATOM 0 HA CYS A 18 4.582 2.102 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.604 -0.728 2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.960 0.687 1.197 1.00 0.00 H new ATOM 221 N SER A 19 2.347 2.506 3.593 1.00 0.00 N ATOM 222 CA SER A 19 1.135 2.789 4.332 1.00 0.00 C ATOM 223 C SER A 19 -0.066 2.342 3.534 1.00 0.00 C ATOM 224 O SER A 19 -0.066 2.368 2.296 1.00 0.00 O ATOM 225 CB SER A 19 1.011 4.262 4.695 1.00 0.00 C ATOM 226 OG SER A 19 -0.247 4.550 5.284 1.00 0.00 O ATOM 0 H SER A 19 2.663 3.261 2.983 1.00 0.00 H new ATOM 0 HA SER A 19 1.181 2.232 5.268 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.808 4.535 5.386 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.142 4.870 3.800 1.00 0.00 H new ATOM 0 HG SER A 19 -0.293 5.503 5.507 1.00 0.00 H new ATOM 232 N CYS A 20 -1.072 1.929 4.260 1.00 0.00 N ATOM 233 CA CYS A 20 -2.308 1.443 3.672 1.00 0.00 C ATOM 234 C CYS A 20 -3.266 2.571 3.316 1.00 0.00 C ATOM 235 O CYS A 20 -4.265 2.795 4.000 1.00 0.00 O ATOM 236 CB CYS A 20 -2.997 0.439 4.601 1.00 0.00 C ATOM 237 SG CYS A 20 -2.963 -1.280 3.982 1.00 0.00 S ATOM 0 H CYS A 20 -1.064 1.917 5.280 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.035 0.941 2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.516 0.473 5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.034 0.743 4.745 1.00 0.00 H new ATOM 242 N ASN A 21 -2.985 3.244 2.211 1.00 0.00 N ATOM 243 CA ASN A 21 -3.852 4.309 1.725 1.00 0.00 C ATOM 244 C ASN A 21 -4.895 3.658 0.828 1.00 0.00 C ATOM 245 O ASN A 21 -4.895 3.848 -0.390 1.00 0.00 O ATOM 246 CB ASN A 21 -3.048 5.363 0.953 1.00 0.00 C ATOM 247 CG ASN A 21 -3.868 6.597 0.623 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.296 7.328 1.513 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.093 6.835 -0.660 1.00 0.00 N ATOM 0 H ASN A 21 -2.163 3.072 1.632 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.328 4.827 2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.179 5.656 1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.672 4.923 0.029 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.639 7.650 -0.939 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.720 6.204 -1.369 1.00 0.00 H new ATOM 256 N TYR A 22 -5.725 2.825 1.465 1.00 0.00 N ATOM 257 CA TYR A 22 -6.765 2.028 0.808 1.00 0.00 C ATOM 258 C TYR A 22 -7.288 2.636 -0.491 1.00 0.00 C ATOM 259 O TYR A 22 -7.738 3.780 -0.525 1.00 0.00 O ATOM 260 CB TYR A 22 -7.938 1.775 1.759 1.00 0.00 C ATOM 261 CG TYR A 22 -7.709 0.642 2.740 1.00 0.00 C ATOM 262 CD1 TYR A 22 -6.620 0.643 3.601 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.592 -0.431 2.803 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.415 -0.392 4.495 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.393 -1.469 3.694 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.303 -1.445 4.537 1.00 0.00 C ATOM 267 OH TYR A 22 -7.100 -2.475 5.427 1.00 0.00 O ATOM 0 H TYR A 22 -5.691 2.683 2.475 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.282 1.087 0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.142 2.689 2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.828 1.556 1.170 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.921 1.466 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.448 -0.454 2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.562 -0.375 5.158 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.088 -2.295 3.729 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.533 -3.159 5.012 1.00 0.00 H new ATOM 277 N PRO A 23 -7.227 1.856 -1.583 1.00 0.00 N ATOM 278 CA PRO A 23 -6.701 0.495 -1.575 1.00 0.00 C ATOM 279 C PRO A 23 -5.252 0.393 -2.076 1.00 0.00 C ATOM 280 O PRO A 23 -4.772 -0.699 -2.376 1.00 0.00 O ATOM 281 CB PRO A 23 -7.645 -0.173 -2.564 1.00 0.00 C ATOM 282 CG PRO A 23 -7.915 0.881 -3.596 1.00 0.00 C ATOM 283 CD PRO A 23 -7.676 2.225 -2.931 1.00 0.00 C ATOM 0 HA PRO A 23 -6.662 0.060 -0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.191 -1.058 -3.010 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.565 -0.497 -2.078 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.259 0.755 -4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.939 0.809 -3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.923 2.808 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.584 2.827 -2.902 1.00 0.00 H new ATOM 291 N ILE A 24 -4.567 1.526 -2.185 1.00 0.00 N ATOM 292 CA ILE A 24 -3.188 1.546 -2.680 1.00 0.00 C ATOM 293 C ILE A 24 -2.174 1.864 -1.581 1.00 0.00 C ATOM 294 O ILE A 24 -2.439 2.654 -0.683 1.00 0.00 O ATOM 295 CB ILE A 24 -3.032 2.563 -3.831 1.00 0.00 C ATOM 296 CG1 ILE A 24 -3.635 3.917 -3.433 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.686 2.029 -5.099 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.580 4.964 -4.526 1.00 0.00 C ATOM 0 H ILE A 24 -4.940 2.443 -1.939 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.980 0.541 -3.047 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.970 2.709 -4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.674 3.768 -3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.108 4.294 -2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.569 2.756 -5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.211 1.091 -5.386 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.747 1.858 -4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.026 5.891 -4.165 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.542 5.145 -4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.133 4.611 -5.396 1.00 0.00 H new ATOM 310 N CYS A 25 -1.009 1.237 -1.653 1.00 0.00 N ATOM 311 CA CYS A 25 0.033 1.458 -0.658 1.00 0.00 C ATOM 312 C CYS A 25 0.987 2.570 -1.077 1.00 0.00 C ATOM 313 O CYS A 25 1.524 2.580 -2.199 1.00 0.00 O ATOM 314 CB CYS A 25 0.791 0.168 -0.398 1.00 0.00 C ATOM 315 SG CYS A 25 -0.256 -1.142 0.298 1.00 0.00 S ATOM 0 H CYS A 25 -0.761 0.573 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.449 1.777 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.230 -0.183 -1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.615 0.369 0.286 1.00 0.00 H new ATOM 320 N VAL A 26 1.191 3.512 -0.167 1.00 0.00 N ATOM 321 CA VAL A 26 2.064 4.643 -0.423 1.00 0.00 C ATOM 322 C VAL A 26 3.279 4.640 0.497 1.00 0.00 C ATOM 323 O VAL A 26 3.191 4.285 1.671 1.00 0.00 O ATOM 324 CB VAL A 26 1.316 5.989 -0.272 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.226 6.120 -1.325 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.727 6.132 1.126 1.00 0.00 C ATOM 0 H VAL A 26 0.761 3.513 0.758 1.00 0.00 H new ATOM 0 HA VAL A 26 2.402 4.539 -1.454 1.00 0.00 H new ATOM 0 HB VAL A 26 2.038 6.792 -0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.287 7.073 -1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.672 6.075 -2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.489 5.305 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.207 7.086 1.206 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.024 5.319 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.528 6.093 1.864 1.00 0.00 H new ATOM 336 N LYS A 27 4.402 5.052 -0.055 1.00 0.00 N ATOM 337 CA LYS A 27 5.653 5.130 0.670 1.00 0.00 C ATOM 338 C LYS A 27 6.481 6.254 0.070 1.00 0.00 C ATOM 339 O LYS A 27 6.590 6.351 -1.151 1.00 0.00 O ATOM 340 CB LYS A 27 6.404 3.796 0.592 1.00 0.00 C ATOM 341 CG LYS A 27 7.739 3.797 1.322 1.00 0.00 C ATOM 342 CD LYS A 27 8.298 2.390 1.469 1.00 0.00 C ATOM 343 CE LYS A 27 8.505 1.716 0.123 1.00 0.00 C ATOM 344 NZ LYS A 27 8.899 0.289 0.274 1.00 0.00 N ATOM 0 H LYS A 27 4.472 5.345 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 27 5.463 5.335 1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.774 3.010 1.009 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.574 3.546 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.451 4.417 0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.615 4.245 2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.247 2.431 2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.617 1.791 2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.586 1.780 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.275 2.248 -0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.553 -0.255 -0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.935 0.218 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.484 -0.095 1.147 1.00 0.00 H new ATOM 358 N ASP A 28 7.020 7.114 0.927 1.00 0.00 N ATOM 359 CA ASP A 28 7.817 8.266 0.489 1.00 0.00 C ATOM 360 C ASP A 28 6.989 9.143 -0.455 1.00 0.00 C ATOM 361 O ASP A 28 7.472 9.647 -1.467 1.00 0.00 O ATOM 362 CB ASP A 28 9.116 7.812 -0.188 1.00 0.00 C ATOM 363 CG ASP A 28 10.183 8.892 -0.177 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.958 9.945 0.456 1.00 0.00 O ATOM 365 OD2 ASP A 28 11.255 8.672 -0.779 1.00 0.00 O ATOM 0 H ASP A 28 6.921 7.038 1.939 1.00 0.00 H new ATOM 0 HA ASP A 28 8.090 8.853 1.366 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.496 6.925 0.319 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.904 7.525 -1.218 1.00 0.00 H new TER 370 ASP A 28