USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= -0.0827 X(o=-0.083,f=-0.083) USER MOD Single : A 1 ASN N :NH3+ -150:sc= 0.0414 (180deg=-0.319) USER MOD Single : A 2 SER OG : rot 27:sc= 0.178 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -34:sc= 0.326 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -165:sc= 0.622 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -2.15 X(o=-2.2,f=-1.9) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HE2:sc= -5.75! C(o=-5.8!,f=-6.5!) USER MOD Single : A 25 SER OG : rot -86:sc= 1.11 USER MOD Single : A 28 SER OG : rot 180:sc= -0.15 USER MOD Single : A 29 TYR OH : rot 132:sc= 0.216 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0784 USER MOD Single : A 32 ASN : amide:sc= -0.0624 K(o=-0.062,f=-3.7!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.321 USER MOD Single : A 38 SER OG : rot 180:sc= -0.111 USER MOD Single : A 43 GLN : amide:sc= -0.917 X(o=-0.92,f=-0.92) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.896 13.305 -0.104 1.00 0.00 N ATOM 2 CA ASN A 1 -7.960 12.566 -0.762 1.00 0.00 C ATOM 3 C ASN A 1 -7.532 11.107 -0.933 1.00 0.00 C ATOM 4 O ASN A 1 -6.387 10.755 -0.651 1.00 0.00 O ATOM 5 CB ASN A 1 -8.251 13.138 -2.151 1.00 0.00 C ATOM 6 CG ASN A 1 -8.335 14.666 -2.107 1.00 0.00 C ATOM 7 OD1 ASN A 1 -7.426 15.375 -2.503 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.476 15.130 -1.606 1.00 0.00 N ATOM 0 H1 ASN A 1 -7.306 14.080 0.456 1.00 0.00 H new ATOM 0 H2 ASN A 1 -6.367 12.667 0.524 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.252 13.698 -0.820 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.855 12.643 -0.145 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.468 12.833 -2.845 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.189 12.729 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -9.630 16.136 -1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.197 14.480 -1.292 1.00 0.00 H new ATOM 16 N SER A 2 -8.473 10.298 -1.395 1.00 0.00 N ATOM 17 CA SER A 2 -8.193 8.895 -1.654 1.00 0.00 C ATOM 18 C SER A 2 -9.095 8.381 -2.777 1.00 0.00 C ATOM 19 O SER A 2 -10.317 8.479 -2.691 1.00 0.00 O ATOM 20 CB SER A 2 -8.384 8.052 -0.392 1.00 0.00 C ATOM 21 OG SER A 2 -9.697 8.187 0.146 1.00 0.00 O ATOM 0 H SER A 2 -9.430 10.586 -1.597 1.00 0.00 H new ATOM 0 HA SER A 2 -7.151 8.806 -1.963 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.193 7.004 -0.623 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.652 8.351 0.358 1.00 0.00 H new ATOM 0 HG SER A 2 -10.322 8.423 -0.571 1.00 0.00 H new ATOM 27 N TYR A 3 -8.456 7.844 -3.807 1.00 0.00 N ATOM 28 CA TYR A 3 -9.181 7.383 -4.979 1.00 0.00 C ATOM 29 C TYR A 3 -8.628 6.044 -5.473 1.00 0.00 C ATOM 30 O TYR A 3 -7.416 5.874 -5.589 1.00 0.00 O ATOM 31 CB TYR A 3 -8.956 8.443 -6.058 1.00 0.00 C ATOM 32 CG TYR A 3 -9.421 8.020 -7.453 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.762 8.066 -7.777 1.00 0.00 C ATOM 34 CD2 TYR A 3 -8.499 7.592 -8.387 1.00 0.00 C ATOM 35 CE1 TYR A 3 -11.199 7.668 -9.091 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.937 7.193 -9.700 1.00 0.00 C ATOM 37 CZ TYR A 3 -10.265 7.251 -9.987 1.00 0.00 C ATOM 38 OH TYR A 3 -10.678 6.874 -11.227 1.00 0.00 O ATOM 0 H TYR A 3 -7.445 7.718 -3.854 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.236 7.241 -4.747 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.481 9.355 -5.772 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.894 8.686 -6.098 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -11.483 8.400 -7.046 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.450 7.556 -8.133 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.245 7.700 -9.358 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.227 6.855 -10.440 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.903 6.601 -11.761 1.00 0.00 H new ATOM 48 N PRO A 4 -9.503 5.075 -5.773 1.00 0.00 N ATOM 49 CA PRO A 4 -9.053 3.799 -6.336 1.00 0.00 C ATOM 50 C PRO A 4 -8.520 3.949 -7.751 1.00 0.00 C ATOM 51 O PRO A 4 -9.293 4.090 -8.697 1.00 0.00 O ATOM 52 CB PRO A 4 -10.304 2.920 -6.290 1.00 0.00 C ATOM 53 CG PRO A 4 -11.435 3.907 -6.373 1.00 0.00 C ATOM 54 CD PRO A 4 -10.968 5.110 -5.606 1.00 0.00 C ATOM 0 HA PRO A 4 -8.218 3.373 -5.779 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.328 2.213 -7.119 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.349 2.335 -5.371 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.658 4.163 -7.409 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.348 3.496 -5.942 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.396 6.031 -6.003 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.254 5.053 -4.556 1.00 0.00 H new ATOM 62 N GLY A 5 -7.200 3.913 -7.858 1.00 0.00 N ATOM 63 CA GLY A 5 -6.549 4.095 -9.146 1.00 0.00 C ATOM 64 C GLY A 5 -5.108 3.584 -9.108 1.00 0.00 C ATOM 65 O GLY A 5 -4.477 3.573 -8.052 1.00 0.00 O ATOM 0 H GLY A 5 -6.564 3.761 -7.076 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.107 3.564 -9.918 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.557 5.151 -9.416 1.00 0.00 H new ATOM 69 N CYS A 6 -4.628 3.174 -10.273 1.00 0.00 N ATOM 70 CA CYS A 6 -3.271 2.668 -10.389 1.00 0.00 C ATOM 71 C CYS A 6 -3.041 2.233 -11.837 1.00 0.00 C ATOM 72 O CYS A 6 -3.422 1.130 -12.225 1.00 0.00 O ATOM 73 CB CYS A 6 -3.006 1.530 -9.401 1.00 0.00 C ATOM 74 SG CYS A 6 -2.101 2.021 -7.888 1.00 0.00 S ATOM 0 H CYS A 6 -5.156 3.182 -11.146 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.563 3.456 -10.132 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.960 1.091 -9.110 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.439 0.751 -9.910 1.00 0.00 H new ATOM 79 N PRO A 7 -2.418 3.087 -12.659 1.00 0.00 N ATOM 80 CA PRO A 7 -2.213 2.762 -14.073 1.00 0.00 C ATOM 81 C PRO A 7 -1.215 1.630 -14.264 1.00 0.00 C ATOM 82 O PRO A 7 -0.702 1.079 -13.292 1.00 0.00 O ATOM 83 CB PRO A 7 -1.707 4.073 -14.678 1.00 0.00 C ATOM 84 CG PRO A 7 -1.039 4.763 -13.524 1.00 0.00 C ATOM 85 CD PRO A 7 -1.865 4.413 -12.319 1.00 0.00 C ATOM 0 HA PRO A 7 -3.124 2.402 -14.551 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.009 3.894 -15.496 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.525 4.669 -15.082 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.009 4.425 -13.406 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.005 5.842 -13.677 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.260 4.376 -11.413 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.654 5.145 -12.146 1.00 0.00 H new ATOM 93 N SER A 8 -0.966 1.312 -15.526 1.00 0.00 N ATOM 94 CA SER A 8 -0.060 0.226 -15.859 1.00 0.00 C ATOM 95 C SER A 8 1.388 0.715 -15.796 1.00 0.00 C ATOM 96 O SER A 8 2.320 -0.072 -15.950 1.00 0.00 O ATOM 97 CB SER A 8 -0.369 -0.343 -17.245 1.00 0.00 C ATOM 98 OG SER A 8 0.440 -1.477 -17.548 1.00 0.00 O ATOM 0 H SER A 8 -1.376 1.787 -16.330 1.00 0.00 H new ATOM 0 HA SER A 8 -0.199 -0.572 -15.129 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.421 -0.624 -17.296 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.209 0.429 -17.998 1.00 0.00 H new ATOM 0 HG SER A 8 1.327 -1.362 -17.148 1.00 0.00 H new ATOM 104 N SER A 9 1.532 2.013 -15.570 1.00 0.00 N ATOM 105 CA SER A 9 2.851 2.613 -15.467 1.00 0.00 C ATOM 106 C SER A 9 3.721 1.800 -14.506 1.00 0.00 C ATOM 107 O SER A 9 4.890 1.541 -14.790 1.00 0.00 O ATOM 108 CB SER A 9 2.760 4.067 -15.000 1.00 0.00 C ATOM 109 OG SER A 9 1.845 4.824 -15.787 1.00 0.00 O ATOM 0 H SER A 9 0.757 2.666 -15.455 1.00 0.00 H new ATOM 0 HA SER A 9 3.309 2.606 -16.456 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.448 4.094 -13.956 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.747 4.526 -15.050 1.00 0.00 H new ATOM 0 HG SER A 9 1.814 5.746 -15.456 1.00 0.00 H new ATOM 115 N TYR A 10 3.120 1.421 -13.389 1.00 0.00 N ATOM 116 CA TYR A 10 3.819 0.628 -12.393 1.00 0.00 C ATOM 117 C TYR A 10 3.598 -0.867 -12.628 1.00 0.00 C ATOM 118 O TYR A 10 4.554 -1.639 -12.686 1.00 0.00 O ATOM 119 CB TYR A 10 3.213 1.015 -11.042 1.00 0.00 C ATOM 120 CG TYR A 10 3.155 2.524 -10.796 1.00 0.00 C ATOM 121 CD1 TYR A 10 4.289 3.201 -10.393 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.971 3.207 -10.975 1.00 0.00 C ATOM 123 CE1 TYR A 10 4.235 4.621 -10.161 1.00 0.00 C ATOM 124 CE2 TYR A 10 1.916 4.628 -10.743 1.00 0.00 C ATOM 125 CZ TYR A 10 3.051 5.264 -10.347 1.00 0.00 C ATOM 126 OH TYR A 10 3.000 6.605 -10.127 1.00 0.00 O ATOM 0 H TYR A 10 2.155 1.649 -13.151 1.00 0.00 H new ATOM 0 HA TYR A 10 4.892 0.816 -12.439 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.204 0.608 -10.978 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.796 0.550 -10.247 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.216 2.666 -10.252 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.084 2.677 -11.289 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.115 5.163 -9.846 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.995 5.175 -10.880 1.00 0.00 H new ATOM 0 HH TYR A 10 2.065 6.891 -10.063 1.00 0.00 H new ATOM 136 N ASP A 11 2.330 -1.232 -12.759 1.00 0.00 N ATOM 137 CA ASP A 11 1.973 -2.617 -13.012 1.00 0.00 C ATOM 138 C ASP A 11 2.623 -3.509 -11.953 1.00 0.00 C ATOM 139 O ASP A 11 3.656 -4.128 -12.207 1.00 0.00 O ATOM 140 CB ASP A 11 2.471 -3.072 -14.385 1.00 0.00 C ATOM 141 CG ASP A 11 2.119 -4.514 -14.755 1.00 0.00 C ATOM 142 OD1 ASP A 11 1.010 -4.994 -14.474 1.00 0.00 O ATOM 143 OD2 ASP A 11 3.052 -5.163 -15.366 1.00 0.00 O ATOM 0 H ASP A 11 1.538 -0.592 -12.695 1.00 0.00 H new ATOM 0 HA ASP A 11 0.886 -2.697 -12.978 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.058 -2.407 -15.143 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.555 -2.959 -14.418 1.00 0.00 H new ATOM 149 N GLY A 12 1.993 -3.547 -10.789 1.00 0.00 N ATOM 150 CA GLY A 12 2.476 -4.383 -9.703 1.00 0.00 C ATOM 151 C GLY A 12 3.262 -3.557 -8.683 1.00 0.00 C ATOM 152 O GLY A 12 4.305 -3.992 -8.198 1.00 0.00 O ATOM 0 H GLY A 12 1.152 -3.012 -10.574 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.633 -4.869 -9.211 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.111 -5.174 -10.103 1.00 0.00 H new ATOM 156 N TYR A 13 2.731 -2.380 -8.388 1.00 0.00 N ATOM 157 CA TYR A 13 3.351 -1.504 -7.408 1.00 0.00 C ATOM 158 C TYR A 13 3.109 -2.016 -5.986 1.00 0.00 C ATOM 159 O TYR A 13 3.802 -1.616 -5.052 1.00 0.00 O ATOM 160 CB TYR A 13 2.671 -0.143 -7.569 1.00 0.00 C ATOM 161 CG TYR A 13 3.526 1.037 -7.101 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.798 1.210 -7.603 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.021 1.930 -6.177 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.602 2.320 -7.162 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.824 3.040 -5.736 1.00 0.00 C ATOM 166 CZ TYR A 13 5.075 3.181 -6.251 1.00 0.00 C ATOM 167 OH TYR A 13 5.834 4.230 -5.835 1.00 0.00 O ATOM 0 H TYR A 13 1.878 -2.012 -8.810 1.00 0.00 H new ATOM 0 HA TYR A 13 4.429 -1.454 -7.565 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.413 0.001 -8.618 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.736 -0.146 -7.009 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.192 0.513 -8.328 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.024 1.796 -5.785 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.601 2.465 -7.546 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.442 3.745 -5.013 1.00 0.00 H new ATOM 0 HH TYR A 13 5.329 4.762 -5.185 1.00 0.00 H new ATOM 177 N CYS A 14 2.122 -2.892 -5.866 1.00 0.00 N ATOM 178 CA CYS A 14 1.752 -3.431 -4.569 1.00 0.00 C ATOM 179 C CYS A 14 1.932 -4.949 -4.609 1.00 0.00 C ATOM 180 O CYS A 14 1.283 -5.634 -5.398 1.00 0.00 O ATOM 181 CB CYS A 14 0.327 -3.035 -4.178 1.00 0.00 C ATOM 182 SG CYS A 14 -0.077 -1.268 -4.434 1.00 0.00 S ATOM 0 H CYS A 14 1.567 -3.242 -6.647 1.00 0.00 H new ATOM 0 HA CYS A 14 2.400 -3.011 -3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.374 -3.640 -4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.172 -3.280 -3.127 1.00 0.00 H new ATOM 187 N LEU A 15 2.816 -5.431 -3.748 1.00 0.00 N ATOM 188 CA LEU A 15 3.123 -6.851 -3.707 1.00 0.00 C ATOM 189 C LEU A 15 2.634 -7.436 -2.380 1.00 0.00 C ATOM 190 O LEU A 15 2.125 -6.710 -1.527 1.00 0.00 O ATOM 191 CB LEU A 15 4.611 -7.086 -3.972 1.00 0.00 C ATOM 192 CG LEU A 15 5.191 -6.388 -5.203 1.00 0.00 C ATOM 193 CD1 LEU A 15 4.358 -6.693 -6.449 1.00 0.00 C ATOM 194 CD2 LEU A 15 5.336 -4.884 -4.964 1.00 0.00 C ATOM 0 H LEU A 15 3.329 -4.864 -3.073 1.00 0.00 H new ATOM 0 HA LEU A 15 2.595 -7.378 -4.502 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.172 -6.760 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.776 -8.158 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 15 6.191 -6.783 -5.380 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.792 -6.185 -7.310 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.351 -7.768 -6.628 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.337 -6.344 -6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.751 -4.412 -5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.358 -4.454 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.003 -4.712 -4.119 1.00 0.00 H new ATOM 206 N ASN A 16 2.807 -8.743 -2.247 1.00 0.00 N ATOM 207 CA ASN A 16 2.503 -9.413 -0.994 1.00 0.00 C ATOM 208 C ASN A 16 1.092 -9.028 -0.544 1.00 0.00 C ATOM 209 O ASN A 16 0.919 -8.406 0.504 1.00 0.00 O ATOM 210 CB ASN A 16 3.481 -8.997 0.105 1.00 0.00 C ATOM 211 CG ASN A 16 4.926 -9.274 -0.312 1.00 0.00 C ATOM 212 OD1 ASN A 16 5.283 -10.367 -0.719 1.00 0.00 O ATOM 213 ND2 ASN A 16 5.735 -8.226 -0.189 1.00 0.00 N ATOM 0 H ASN A 16 3.153 -9.355 -2.986 1.00 0.00 H new ATOM 0 HA ASN A 16 2.583 -10.488 -1.158 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.359 -7.936 0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.254 -9.539 1.023 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.720 -8.309 -0.442 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.371 -7.339 0.159 1.00 0.00 H new ATOM 220 N GLY A 17 0.119 -9.413 -1.357 1.00 0.00 N ATOM 221 CA GLY A 17 -1.275 -9.220 -0.999 1.00 0.00 C ATOM 222 C GLY A 17 -1.568 -7.747 -0.707 1.00 0.00 C ATOM 223 O GLY A 17 -2.438 -7.432 0.103 1.00 0.00 O ATOM 0 H GLY A 17 0.269 -9.858 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.914 -9.567 -1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.516 -9.823 -0.123 1.00 0.00 H new ATOM 227 N GLY A 18 -0.825 -6.884 -1.385 1.00 0.00 N ATOM 228 CA GLY A 18 -1.007 -5.452 -1.223 1.00 0.00 C ATOM 229 C GLY A 18 -2.011 -4.907 -2.240 1.00 0.00 C ATOM 230 O GLY A 18 -2.032 -5.342 -3.391 1.00 0.00 O ATOM 0 H GLY A 18 -0.096 -7.149 -2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.356 -5.238 -0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.050 -4.944 -1.344 1.00 0.00 H new ATOM 234 N VAL A 19 -2.820 -3.965 -1.780 1.00 0.00 N ATOM 235 CA VAL A 19 -3.829 -3.360 -2.634 1.00 0.00 C ATOM 236 C VAL A 19 -3.350 -1.977 -3.078 1.00 0.00 C ATOM 237 O VAL A 19 -2.633 -1.299 -2.345 1.00 0.00 O ATOM 238 CB VAL A 19 -5.175 -3.323 -1.909 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.282 -2.814 -2.834 1.00 0.00 C ATOM 240 CG2 VAL A 19 -5.527 -4.697 -1.337 1.00 0.00 C ATOM 0 H VAL A 19 -2.798 -3.605 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.977 -3.957 -3.534 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.088 -2.626 -1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.229 -2.798 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.039 -1.806 -3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.368 -3.475 -3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.489 -4.643 -0.827 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.586 -5.424 -2.147 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.757 -5.005 -0.629 1.00 0.00 H new ATOM 250 N CYS A 20 -3.767 -1.599 -4.278 1.00 0.00 N ATOM 251 CA CYS A 20 -3.299 -0.360 -4.877 1.00 0.00 C ATOM 252 C CYS A 20 -4.348 0.724 -4.622 1.00 0.00 C ATOM 253 O CYS A 20 -5.546 0.478 -4.759 1.00 0.00 O ATOM 254 CB CYS A 20 -3.004 -0.530 -6.369 1.00 0.00 C ATOM 255 SG CYS A 20 -1.536 0.382 -6.970 1.00 0.00 S ATOM 0 H CYS A 20 -4.424 -2.129 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.355 -0.065 -4.418 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.866 -1.591 -6.579 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.875 -0.203 -6.937 1.00 0.00 H new ATOM 260 N MET A 21 -3.861 1.900 -4.256 1.00 0.00 N ATOM 261 CA MET A 21 -4.736 3.042 -4.051 1.00 0.00 C ATOM 262 C MET A 21 -4.081 4.331 -4.547 1.00 0.00 C ATOM 263 O MET A 21 -2.879 4.359 -4.814 1.00 0.00 O ATOM 264 CB MET A 21 -5.061 3.174 -2.562 1.00 0.00 C ATOM 265 CG MET A 21 -6.414 2.538 -2.238 1.00 0.00 C ATOM 266 SD MET A 21 -7.736 3.601 -2.791 1.00 0.00 S ATOM 267 CE MET A 21 -9.146 2.606 -2.333 1.00 0.00 C ATOM 0 H MET A 21 -2.871 2.087 -4.096 1.00 0.00 H new ATOM 0 HA MET A 21 -5.652 2.881 -4.620 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.280 2.696 -1.972 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.073 4.227 -2.281 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.493 1.564 -2.722 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.498 2.368 -1.165 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.063 3.126 -2.609 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.100 1.649 -2.853 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.136 2.435 -1.257 1.00 0.00 H new ATOM 277 N HIS A 22 -4.898 5.369 -4.657 1.00 0.00 N ATOM 278 CA HIS A 22 -4.404 6.668 -5.078 1.00 0.00 C ATOM 279 C HIS A 22 -4.671 7.699 -3.980 1.00 0.00 C ATOM 280 O HIS A 22 -5.615 7.555 -3.204 1.00 0.00 O ATOM 281 CB HIS A 22 -5.008 7.069 -6.425 1.00 0.00 C ATOM 282 CG HIS A 22 -4.218 8.123 -7.163 1.00 0.00 C ATOM 283 ND1 HIS A 22 -4.817 9.187 -7.816 1.00 0.00 N ATOM 284 CD2 HIS A 22 -2.875 8.268 -7.343 1.00 0.00 C ATOM 285 CE1 HIS A 22 -3.865 9.931 -8.362 1.00 0.00 C ATOM 286 NE2 HIS A 22 -2.662 9.359 -8.068 1.00 0.00 N ATOM 0 H HIS A 22 -5.899 5.336 -4.462 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.326 6.619 -5.229 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -5.088 6.182 -7.054 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.021 7.437 -6.262 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -5.820 9.368 -7.868 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.112 7.606 -6.960 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.016 10.832 -8.938 1.00 0.00 H new ATOM 294 N ILE A 23 -3.823 8.717 -3.948 1.00 0.00 N ATOM 295 CA ILE A 23 -3.911 9.733 -2.912 1.00 0.00 C ATOM 296 C ILE A 23 -4.422 11.038 -3.525 1.00 0.00 C ATOM 297 O ILE A 23 -5.106 11.814 -2.861 1.00 0.00 O ATOM 298 CB ILE A 23 -2.571 9.876 -2.188 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.968 8.506 -1.870 1.00 0.00 C ATOM 300 CG2 ILE A 23 -2.715 10.743 -0.936 1.00 0.00 C ATOM 301 CD1 ILE A 23 -2.265 8.099 -0.426 1.00 0.00 C ATOM 0 H ILE A 23 -3.072 8.860 -4.623 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.630 9.437 -2.148 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.876 10.385 -2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.373 7.759 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.890 8.533 -2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.748 10.829 -0.440 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.067 11.735 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.432 10.284 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.826 7.122 -0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.838 8.835 0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.344 8.049 -0.276 1.00 0.00 H new ATOM 313 N GLU A 24 -4.070 11.239 -4.787 1.00 0.00 N ATOM 314 CA GLU A 24 -4.498 12.428 -5.502 1.00 0.00 C ATOM 315 C GLU A 24 -3.887 13.679 -4.865 1.00 0.00 C ATOM 316 O GLU A 24 -3.423 13.637 -3.727 1.00 0.00 O ATOM 317 CB GLU A 24 -6.024 12.525 -5.543 1.00 0.00 C ATOM 318 CG GLU A 24 -6.515 12.861 -6.953 1.00 0.00 C ATOM 319 CD GLU A 24 -8.041 12.792 -7.033 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.599 11.724 -7.322 1.00 0.00 O ATOM 321 OE2 GLU A 24 -8.650 13.901 -6.782 1.00 0.00 O ATOM 0 H GLU A 24 -3.493 10.598 -5.332 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.144 12.356 -6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.461 11.581 -5.217 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.362 13.290 -4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.177 13.859 -7.231 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.078 12.166 -7.670 1.00 0.00 H new ATOM 329 N SER A 25 -3.906 14.762 -5.628 1.00 0.00 N ATOM 330 CA SER A 25 -3.311 16.008 -5.175 1.00 0.00 C ATOM 331 C SER A 25 -1.807 16.002 -5.455 1.00 0.00 C ATOM 332 O SER A 25 -1.222 17.044 -5.742 1.00 0.00 O ATOM 333 CB SER A 25 -3.572 16.232 -3.685 1.00 0.00 C ATOM 334 OG SER A 25 -2.484 15.790 -2.879 1.00 0.00 O ATOM 0 H SER A 25 -4.324 14.802 -6.557 1.00 0.00 H new ATOM 0 HA SER A 25 -3.773 16.828 -5.725 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.750 17.292 -3.504 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.478 15.702 -3.392 1.00 0.00 H new ATOM 0 HG SER A 25 -2.584 14.833 -2.691 1.00 0.00 H new ATOM 340 N LEU A 26 -1.225 14.816 -5.362 1.00 0.00 N ATOM 341 CA LEU A 26 0.178 14.642 -5.697 1.00 0.00 C ATOM 342 C LEU A 26 0.310 13.569 -6.780 1.00 0.00 C ATOM 343 O LEU A 26 1.417 13.149 -7.112 1.00 0.00 O ATOM 344 CB LEU A 26 0.998 14.350 -4.440 1.00 0.00 C ATOM 345 CG LEU A 26 1.720 15.546 -3.816 1.00 0.00 C ATOM 346 CD1 LEU A 26 2.048 15.283 -2.346 1.00 0.00 C ATOM 347 CD2 LEU A 26 2.965 15.917 -4.624 1.00 0.00 C ATOM 0 H LEU A 26 -1.700 13.965 -5.059 1.00 0.00 H new ATOM 0 HA LEU A 26 0.588 15.564 -6.109 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.335 13.920 -3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.740 13.590 -4.683 1.00 0.00 H new ATOM 0 HG LEU A 26 1.049 16.404 -3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.561 16.149 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.125 15.105 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.692 14.407 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.460 16.770 -4.159 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.650 15.069 -4.648 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.674 16.177 -5.642 1.00 0.00 H new ATOM 359 N ASP A 27 -0.836 13.156 -7.302 1.00 0.00 N ATOM 360 CA ASP A 27 -0.881 12.015 -8.200 1.00 0.00 C ATOM 361 C ASP A 27 -0.129 10.842 -7.567 1.00 0.00 C ATOM 362 O ASP A 27 0.475 10.036 -8.271 1.00 0.00 O ATOM 363 CB ASP A 27 -0.211 12.340 -9.537 1.00 0.00 C ATOM 364 CG ASP A 27 -0.604 11.422 -10.697 1.00 0.00 C ATOM 365 OD1 ASP A 27 -1.666 10.784 -10.674 1.00 0.00 O ATOM 366 OD2 ASP A 27 0.245 11.376 -11.667 1.00 0.00 O ATOM 0 H ASP A 27 -1.740 13.591 -7.120 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.927 11.763 -8.372 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.454 13.367 -9.808 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.870 12.292 -9.406 1.00 0.00 H new ATOM 372 N SER A 28 -0.190 10.787 -6.244 1.00 0.00 N ATOM 373 CA SER A 28 0.592 9.816 -5.500 1.00 0.00 C ATOM 374 C SER A 28 -0.204 8.518 -5.336 1.00 0.00 C ATOM 375 O SER A 28 -1.242 8.501 -4.677 1.00 0.00 O ATOM 376 CB SER A 28 0.995 10.367 -4.131 1.00 0.00 C ATOM 377 OG SER A 28 0.203 11.488 -3.752 1.00 0.00 O ATOM 0 H SER A 28 -0.769 11.399 -5.669 1.00 0.00 H new ATOM 0 HA SER A 28 1.503 9.608 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.895 9.582 -3.381 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.046 10.656 -4.152 1.00 0.00 H new ATOM 0 HG SER A 28 0.490 11.809 -2.872 1.00 0.00 H new ATOM 383 N TYR A 29 0.314 7.463 -5.947 1.00 0.00 N ATOM 384 CA TYR A 29 -0.307 6.155 -5.837 1.00 0.00 C ATOM 385 C TYR A 29 0.323 5.342 -4.704 1.00 0.00 C ATOM 386 O TYR A 29 1.518 5.050 -4.735 1.00 0.00 O ATOM 387 CB TYR A 29 -0.040 5.447 -7.167 1.00 0.00 C ATOM 388 CG TYR A 29 -0.684 6.129 -8.375 1.00 0.00 C ATOM 389 CD1 TYR A 29 -1.963 5.783 -8.762 1.00 0.00 C ATOM 390 CD2 TYR A 29 0.013 7.090 -9.077 1.00 0.00 C ATOM 391 CE1 TYR A 29 -2.570 6.425 -9.900 1.00 0.00 C ATOM 392 CE2 TYR A 29 -0.593 7.732 -10.215 1.00 0.00 C ATOM 393 CZ TYR A 29 -1.855 7.368 -10.570 1.00 0.00 C ATOM 394 OH TYR A 29 -2.428 7.973 -11.644 1.00 0.00 O ATOM 0 H TYR A 29 1.157 7.488 -6.520 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.371 6.253 -5.622 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.037 5.389 -7.326 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.408 4.423 -7.102 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.509 5.031 -8.212 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.013 7.361 -8.773 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.570 6.163 -10.214 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.058 8.485 -10.774 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.316 8.944 -11.571 1.00 0.00 H new ATOM 404 N THR A 30 -0.508 4.999 -3.731 1.00 0.00 N ATOM 405 CA THR A 30 -0.027 4.323 -2.539 1.00 0.00 C ATOM 406 C THR A 30 -0.267 2.816 -2.646 1.00 0.00 C ATOM 407 O THR A 30 -0.815 2.340 -3.638 1.00 0.00 O ATOM 408 CB THR A 30 -0.705 4.963 -1.326 1.00 0.00 C ATOM 409 OG1 THR A 30 -0.145 4.274 -0.211 1.00 0.00 O ATOM 410 CG2 THR A 30 -2.199 4.637 -1.252 1.00 0.00 C ATOM 0 H THR A 30 -1.512 5.177 -3.744 1.00 0.00 H new ATOM 0 HA THR A 30 1.051 4.440 -2.426 1.00 0.00 H new ATOM 0 HB THR A 30 -0.569 6.044 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.529 4.628 0.618 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.633 5.115 -0.374 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.697 5.006 -2.149 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.333 3.558 -1.181 1.00 0.00 H new ATOM 418 N CYS A 31 0.155 2.107 -1.609 1.00 0.00 N ATOM 419 CA CYS A 31 0.089 0.655 -1.619 1.00 0.00 C ATOM 420 C CYS A 31 -0.277 0.182 -0.211 1.00 0.00 C ATOM 421 O CYS A 31 0.564 0.187 0.688 1.00 0.00 O ATOM 422 CB CYS A 31 1.397 0.032 -2.109 1.00 0.00 C ATOM 423 SG CYS A 31 1.513 -0.183 -3.922 1.00 0.00 S ATOM 0 H CYS A 31 0.544 2.511 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.677 0.328 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.227 0.656 -1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.520 -0.941 -1.633 1.00 0.00 H new ATOM 428 N ASN A 32 -1.532 -0.216 -0.062 1.00 0.00 N ATOM 429 CA ASN A 32 -1.966 -0.883 1.154 1.00 0.00 C ATOM 430 C ASN A 32 -1.298 -2.257 1.242 1.00 0.00 C ATOM 431 O ASN A 32 -1.115 -2.928 0.228 1.00 0.00 O ATOM 432 CB ASN A 32 -3.482 -1.093 1.155 1.00 0.00 C ATOM 433 CG ASN A 32 -3.960 -1.625 2.507 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.268 -1.558 3.510 1.00 0.00 O ATOM 435 ND2 ASN A 32 -5.179 -2.155 2.480 1.00 0.00 N ATOM 0 H ASN A 32 -2.262 -0.089 -0.763 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.688 -0.256 2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.983 -0.151 0.933 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.756 -1.794 0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.588 -2.537 3.333 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.705 -2.180 1.607 1.00 0.00 H new ATOM 442 N CYS A 33 -0.953 -2.635 2.465 1.00 0.00 N ATOM 443 CA CYS A 33 -0.123 -3.807 2.680 1.00 0.00 C ATOM 444 C CYS A 33 -0.919 -4.814 3.511 1.00 0.00 C ATOM 445 O CYS A 33 -2.147 -4.755 3.555 1.00 0.00 O ATOM 446 CB CYS A 33 1.208 -3.444 3.342 1.00 0.00 C ATOM 447 SG CYS A 33 2.603 -4.548 2.917 1.00 0.00 S ATOM 0 H CYS A 33 -1.234 -2.149 3.317 1.00 0.00 H new ATOM 0 HA CYS A 33 0.135 -4.254 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.471 -2.424 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.074 -3.452 4.424 1.00 0.00 H new ATOM 452 N VAL A 34 -0.187 -5.714 4.151 1.00 0.00 N ATOM 453 CA VAL A 34 -0.811 -6.826 4.848 1.00 0.00 C ATOM 454 C VAL A 34 0.106 -7.292 5.981 1.00 0.00 C ATOM 455 O VAL A 34 1.164 -6.706 6.209 1.00 0.00 O ATOM 456 CB VAL A 34 -1.147 -7.942 3.856 1.00 0.00 C ATOM 457 CG1 VAL A 34 0.072 -8.827 3.591 1.00 0.00 C ATOM 458 CG2 VAL A 34 -2.333 -8.775 4.350 1.00 0.00 C ATOM 0 H VAL A 34 0.832 -5.696 4.202 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.753 -6.513 5.299 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.433 -7.477 2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.195 -9.611 2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.878 -8.222 3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.403 -9.279 4.526 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.552 -9.561 3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.086 -9.225 5.312 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.207 -8.133 4.463 1.00 0.00 H new ATOM 468 N ILE A 35 -0.332 -8.340 6.661 1.00 0.00 N ATOM 469 CA ILE A 35 0.409 -8.857 7.800 1.00 0.00 C ATOM 470 C ILE A 35 1.718 -9.480 7.310 1.00 0.00 C ATOM 471 O ILE A 35 1.713 -10.305 6.399 1.00 0.00 O ATOM 472 CB ILE A 35 -0.461 -9.815 8.616 1.00 0.00 C ATOM 473 CG1 ILE A 35 -1.810 -9.176 8.954 1.00 0.00 C ATOM 474 CG2 ILE A 35 0.277 -10.294 9.868 1.00 0.00 C ATOM 475 CD1 ILE A 35 -2.746 -10.191 9.613 1.00 0.00 C ATOM 0 H ILE A 35 -1.191 -8.846 6.446 1.00 0.00 H new ATOM 0 HA ILE A 35 0.675 -8.048 8.481 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.665 -10.695 8.007 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.658 -8.328 9.622 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.270 -8.787 8.046 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.363 -10.974 10.430 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.190 -10.814 9.576 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.531 -9.436 10.491 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.698 -9.712 9.843 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.915 -11.025 8.932 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.293 -10.559 10.533 1.00 0.00 H new ATOM 487 N GLY A 36 2.807 -9.062 7.939 1.00 0.00 N ATOM 488 CA GLY A 36 4.124 -9.539 7.552 1.00 0.00 C ATOM 489 C GLY A 36 4.677 -8.728 6.379 1.00 0.00 C ATOM 490 O GLY A 36 5.614 -9.161 5.708 1.00 0.00 O ATOM 0 H GLY A 36 2.804 -8.398 8.714 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.804 -9.468 8.401 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.067 -10.592 7.276 1.00 0.00 H new ATOM 494 N TYR A 37 4.075 -7.568 6.166 1.00 0.00 N ATOM 495 CA TYR A 37 4.504 -6.688 5.092 1.00 0.00 C ATOM 496 C TYR A 37 3.990 -5.264 5.312 1.00 0.00 C ATOM 497 O TYR A 37 2.832 -5.067 5.676 1.00 0.00 O ATOM 498 CB TYR A 37 3.882 -7.250 3.812 1.00 0.00 C ATOM 499 CG TYR A 37 4.353 -8.661 3.459 1.00 0.00 C ATOM 500 CD1 TYR A 37 5.556 -8.844 2.807 1.00 0.00 C ATOM 501 CD2 TYR A 37 3.576 -9.752 3.792 1.00 0.00 C ATOM 502 CE1 TYR A 37 6.000 -10.173 2.473 1.00 0.00 C ATOM 503 CE2 TYR A 37 4.020 -11.081 3.458 1.00 0.00 C ATOM 504 CZ TYR A 37 5.209 -11.226 2.816 1.00 0.00 C ATOM 505 OH TYR A 37 5.628 -12.481 2.502 1.00 0.00 O ATOM 0 H TYR A 37 3.293 -7.216 6.719 1.00 0.00 H new ATOM 0 HA TYR A 37 5.592 -6.644 5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.797 -7.257 3.920 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.116 -6.582 2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.164 -7.990 2.547 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.635 -9.609 4.303 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.939 -10.330 1.962 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.421 -11.943 3.712 1.00 0.00 H new ATOM 0 HH TYR A 37 4.964 -13.134 2.808 1.00 0.00 H new ATOM 515 N SER A 38 4.877 -4.306 5.083 1.00 0.00 N ATOM 516 CA SER A 38 4.501 -2.904 5.150 1.00 0.00 C ATOM 517 C SER A 38 5.482 -2.060 4.335 1.00 0.00 C ATOM 518 O SER A 38 6.454 -2.582 3.793 1.00 0.00 O ATOM 519 CB SER A 38 4.456 -2.416 6.599 1.00 0.00 C ATOM 520 OG SER A 38 4.000 -1.069 6.694 1.00 0.00 O ATOM 0 H SER A 38 5.856 -4.474 4.851 1.00 0.00 H new ATOM 0 HA SER A 38 3.502 -2.796 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.799 -3.063 7.179 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.450 -2.494 7.039 1.00 0.00 H new ATOM 0 HG SER A 38 3.984 -0.795 7.635 1.00 0.00 H new ATOM 526 N GLY A 39 5.191 -0.769 4.274 1.00 0.00 N ATOM 527 CA GLY A 39 6.003 0.145 3.488 1.00 0.00 C ATOM 528 C GLY A 39 5.156 0.872 2.442 1.00 0.00 C ATOM 529 O GLY A 39 3.928 0.846 2.507 1.00 0.00 O ATOM 0 H GLY A 39 4.404 -0.334 4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.478 0.873 4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.803 -0.407 2.994 1.00 0.00 H new ATOM 533 N ASP A 40 5.845 1.502 1.503 1.00 0.00 N ATOM 534 CA ASP A 40 5.172 2.231 0.442 1.00 0.00 C ATOM 535 C ASP A 40 5.039 1.328 -0.787 1.00 0.00 C ATOM 536 O ASP A 40 4.470 1.732 -1.799 1.00 0.00 O ATOM 537 CB ASP A 40 5.968 3.471 0.034 1.00 0.00 C ATOM 538 CG ASP A 40 5.288 4.364 -1.007 1.00 0.00 C ATOM 539 OD1 ASP A 40 5.909 4.780 -1.995 1.00 0.00 O ATOM 540 OD2 ASP A 40 4.049 4.634 -0.766 1.00 0.00 O ATOM 0 H ASP A 40 6.864 1.523 1.455 1.00 0.00 H new ATOM 0 HA ASP A 40 4.194 2.537 0.812 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.168 4.065 0.926 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.933 3.151 -0.359 1.00 0.00 H new ATOM 546 N ARG A 41 5.574 0.123 -0.656 1.00 0.00 N ATOM 547 CA ARG A 41 5.533 -0.836 -1.746 1.00 0.00 C ATOM 548 C ARG A 41 5.355 -2.254 -1.199 1.00 0.00 C ATOM 549 O ARG A 41 5.669 -3.229 -1.880 1.00 0.00 O ATOM 550 CB ARG A 41 6.812 -0.776 -2.582 1.00 0.00 C ATOM 551 CG ARG A 41 6.592 -1.389 -3.966 1.00 0.00 C ATOM 552 CD ARG A 41 7.863 -2.078 -4.469 1.00 0.00 C ATOM 553 NE ARG A 41 8.121 -3.302 -3.676 1.00 0.00 N ATOM 554 CZ ARG A 41 9.235 -4.056 -3.792 1.00 0.00 C ATOM 555 NH1 ARG A 41 10.178 -3.680 -4.635 1.00 0.00 N ATOM 556 NH2 ARG A 41 9.381 -5.178 -3.056 1.00 0.00 N ATOM 0 H ARG A 41 6.038 -0.211 0.189 1.00 0.00 H new ATOM 0 HA ARG A 41 4.686 -0.579 -2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.134 0.260 -2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.612 -1.308 -2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.776 -2.110 -3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.293 -0.611 -4.669 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.756 -2.333 -5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.711 -1.398 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 41 7.414 -3.593 -3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 41 10.059 -2.831 -5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.026 -4.239 -4.734 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.647 -5.461 -2.407 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.225 -5.743 -3.149 1.00 0.00 H new ATOM 569 N CYS A 42 4.852 -2.322 0.025 1.00 0.00 N ATOM 570 CA CYS A 42 4.613 -3.605 0.664 1.00 0.00 C ATOM 571 C CYS A 42 5.866 -4.466 0.498 1.00 0.00 C ATOM 572 O CYS A 42 5.885 -5.392 -0.312 1.00 0.00 O ATOM 573 CB CYS A 42 3.368 -4.295 0.102 1.00 0.00 C ATOM 574 SG CYS A 42 2.532 -5.435 1.263 1.00 0.00 S ATOM 0 H CYS A 42 4.604 -1.510 0.591 1.00 0.00 H new ATOM 0 HA CYS A 42 4.416 -3.453 1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 42 2.656 -3.531 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.651 -4.852 -0.791 1.00 0.00 H new ATOM 579 N GLN A 43 6.884 -4.130 1.276 1.00 0.00 N ATOM 580 CA GLN A 43 8.197 -4.727 1.092 1.00 0.00 C ATOM 581 C GLN A 43 8.779 -5.155 2.440 1.00 0.00 C ATOM 582 O GLN A 43 9.242 -6.284 2.590 1.00 0.00 O ATOM 583 CB GLN A 43 9.140 -3.764 0.369 1.00 0.00 C ATOM 584 CG GLN A 43 10.572 -4.302 0.361 1.00 0.00 C ATOM 585 CD GLN A 43 11.368 -3.762 1.551 1.00 0.00 C ATOM 586 OE1 GLN A 43 11.818 -4.497 2.414 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.515 -2.440 1.548 1.00 0.00 N ATOM 0 H GLN A 43 6.827 -3.452 2.036 1.00 0.00 H new ATOM 0 HA GLN A 43 8.087 -5.614 0.468 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.798 -3.615 -0.655 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.116 -2.790 0.858 1.00 0.00 H new ATOM 0 HG2 GLN A 43 10.555 -5.391 0.395 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.065 -4.019 -0.569 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.112 -1.884 0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.031 -1.982 2.300 1.00 0.00 H new ATOM 596 N THR A 44 8.736 -4.230 3.389 1.00 0.00 N ATOM 597 CA THR A 44 9.250 -4.499 4.720 1.00 0.00 C ATOM 598 C THR A 44 8.481 -5.653 5.367 1.00 0.00 C ATOM 599 O THR A 44 7.380 -5.459 5.880 1.00 0.00 O ATOM 600 CB THR A 44 9.184 -3.199 5.524 1.00 0.00 C ATOM 601 OG1 THR A 44 10.293 -2.441 5.050 1.00 0.00 O ATOM 602 CG2 THR A 44 9.485 -3.413 7.009 1.00 0.00 C ATOM 0 H THR A 44 8.353 -3.293 3.261 1.00 0.00 H new ATOM 0 HA THR A 44 10.290 -4.824 4.683 1.00 0.00 H new ATOM 0 HB THR A 44 8.195 -2.755 5.415 1.00 0.00 H new ATOM 0 HG1 THR A 44 10.325 -1.580 5.518 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.425 -2.459 7.534 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.757 -4.106 7.432 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.487 -3.826 7.121 1.00 0.00 H new ATOM 610 N ARG A 45 9.091 -6.828 5.319 1.00 0.00 N ATOM 611 CA ARG A 45 8.477 -8.014 5.894 1.00 0.00 C ATOM 612 C ARG A 45 8.556 -7.964 7.421 1.00 0.00 C ATOM 613 O ARG A 45 9.645 -8.014 7.992 1.00 0.00 O ATOM 614 CB ARG A 45 9.164 -9.286 5.396 1.00 0.00 C ATOM 615 CG ARG A 45 8.151 -10.417 5.207 1.00 0.00 C ATOM 616 CD ARG A 45 8.857 -11.740 4.903 1.00 0.00 C ATOM 617 NE ARG A 45 8.278 -12.356 3.689 1.00 0.00 N ATOM 618 CZ ARG A 45 8.863 -12.326 2.472 1.00 0.00 C ATOM 619 NH1 ARG A 45 10.049 -11.761 2.346 1.00 0.00 N ATOM 620 NH2 ARG A 45 8.245 -12.866 1.400 1.00 0.00 N ATOM 0 H ARG A 45 10.004 -6.985 4.891 1.00 0.00 H new ATOM 0 HA ARG A 45 7.433 -8.033 5.581 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.670 -9.085 4.452 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.929 -9.593 6.109 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.546 -10.522 6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.470 -10.168 4.393 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.924 -11.568 4.760 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.755 -12.419 5.749 1.00 0.00 H new ATOM 0 HE ARG A 45 7.381 -12.833 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.510 -11.356 3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.505 -11.730 1.434 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.329 -13.301 1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.695 -12.839 0.485 1.00 0.00 H new