USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.03 K(o=-3,f=-4.1!) USER MOD Set 2.1: A 8 HIS : no HD1:sc= -9.45! C(o=-10!,f=-7.1!) USER MOD Set 2.2: A 17 ASN : amide:sc= -0.869 K(o=-10,f=-7.1) USER MOD Single : A 1 LYS N :NH3+ -138:sc= -0.0969 (180deg=-1.17) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot -165:sc= -7.28! USER MOD Single : A 3 TYR OH : rot 178:sc= -0.834 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.534 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00603 K(o=-0.006,f=0.51) USER MOD Single : A 34 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.388 -4.545 6.785 1.00 0.00 N ATOM 2 CA LYS A 1 -7.556 -5.500 6.004 1.00 0.00 C ATOM 3 C LYS A 1 -6.532 -4.762 5.146 1.00 0.00 C ATOM 4 O LYS A 1 -6.889 -4.148 4.144 1.00 0.00 O ATOM 5 CB LYS A 1 -8.485 -6.353 5.123 1.00 0.00 C ATOM 6 CG LYS A 1 -7.888 -6.746 3.775 1.00 0.00 C ATOM 7 CD LYS A 1 -8.258 -8.170 3.387 1.00 0.00 C ATOM 8 CE LYS A 1 -9.561 -8.218 2.608 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.514 -9.206 3.183 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.517 -4.907 7.752 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.913 -3.620 6.822 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.316 -4.440 6.328 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.003 -6.142 6.690 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.751 -7.259 5.667 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.409 -5.802 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.239 -6.057 3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.803 -6.651 3.816 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.458 -8.603 2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.348 -8.781 4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.020 -7.229 2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.354 -8.475 1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.391 -9.209 2.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.086 -10.154 3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.732 -8.947 4.166 1.00 0.00 H new ATOM 22 N TYR A 2 -5.261 -4.826 5.541 1.00 0.00 N ATOM 23 CA TYR A 2 -4.199 -4.168 4.806 1.00 0.00 C ATOM 24 C TYR A 2 -3.817 -4.961 3.564 1.00 0.00 C ATOM 25 O TYR A 2 -3.658 -6.180 3.617 1.00 0.00 O ATOM 26 CB TYR A 2 -2.971 -4.038 5.679 1.00 0.00 C ATOM 27 CG TYR A 2 -2.287 -2.724 5.495 1.00 0.00 C ATOM 28 CD1 TYR A 2 -2.760 -1.612 6.146 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.181 -2.595 4.678 1.00 0.00 C ATOM 30 CE1 TYR A 2 -2.146 -0.392 5.999 1.00 0.00 C ATOM 31 CE2 TYR A 2 -0.555 -1.385 4.528 1.00 0.00 C ATOM 32 CZ TYR A 2 -1.036 -0.284 5.190 1.00 0.00 C ATOM 33 OH TYR A 2 -0.396 0.923 5.051 1.00 0.00 O ATOM 0 H TYR A 2 -4.948 -5.331 6.370 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.564 -3.185 4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.256 -4.154 6.725 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.275 -4.844 5.447 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.628 -1.697 6.783 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.804 -3.459 4.150 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.531 0.476 6.514 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.313 -1.299 3.891 1.00 0.00 H new ATOM 0 HH TYR A 2 0.206 0.887 4.279 1.00 0.00 H new ATOM 43 N TYR A 3 -3.650 -4.255 2.459 1.00 0.00 N ATOM 44 CA TYR A 3 -3.269 -4.880 1.196 1.00 0.00 C ATOM 45 C TYR A 3 -1.810 -4.577 0.874 1.00 0.00 C ATOM 46 O TYR A 3 -1.462 -4.283 -0.270 1.00 0.00 O ATOM 47 CB TYR A 3 -4.178 -4.380 0.072 1.00 0.00 C ATOM 48 CG TYR A 3 -5.461 -5.168 -0.055 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.504 -6.351 -0.779 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.628 -4.736 0.566 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.674 -7.080 -0.886 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.799 -5.460 0.467 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.818 -6.630 -0.259 1.00 0.00 C ATOM 54 OH TYR A 3 -8.983 -7.355 -0.357 1.00 0.00 O ATOM 0 H TYR A 3 -3.772 -3.244 2.407 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.384 -5.960 1.288 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.420 -3.332 0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.636 -4.427 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.609 -6.708 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.618 -3.818 1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.692 -7.996 -1.457 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.696 -5.111 0.957 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.685 -6.918 0.169 1.00 0.00 H new ATOM 64 N GLY A 4 -0.964 -4.620 1.904 1.00 0.00 N ATOM 65 CA GLY A 4 0.453 -4.340 1.732 1.00 0.00 C ATOM 66 C GLY A 4 0.725 -3.117 0.869 1.00 0.00 C ATOM 67 O GLY A 4 1.818 -2.972 0.323 1.00 0.00 O ATOM 0 H GLY A 4 -1.238 -4.845 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.909 -4.193 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.936 -5.208 1.282 1.00 0.00 H new ATOM 71 N ASN A 5 -0.269 -2.241 0.740 1.00 0.00 N ATOM 72 CA ASN A 5 -0.127 -1.031 -0.063 1.00 0.00 C ATOM 73 C ASN A 5 -0.957 0.103 0.524 1.00 0.00 C ATOM 74 O ASN A 5 -1.716 0.763 -0.188 1.00 0.00 O ATOM 75 CB ASN A 5 -0.558 -1.299 -1.507 1.00 0.00 C ATOM 76 CG ASN A 5 0.606 -1.696 -2.391 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.275 -0.844 -2.978 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.853 -2.995 -2.492 1.00 0.00 N ATOM 0 H ASN A 5 -1.182 -2.348 1.182 1.00 0.00 H new ATOM 0 HA ASN A 5 0.922 -0.736 -0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.307 -2.091 -1.519 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.032 -0.406 -1.914 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.623 -3.324 -3.074 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.273 -3.665 -1.988 1.00 0.00 H new ATOM 85 N GLY A 6 -0.836 0.314 1.830 1.00 0.00 N ATOM 86 CA GLY A 6 -1.607 1.361 2.470 1.00 0.00 C ATOM 87 C GLY A 6 -3.073 1.285 2.112 1.00 0.00 C ATOM 88 O GLY A 6 -3.772 2.293 2.111 1.00 0.00 O ATOM 0 H GLY A 6 -0.224 -0.216 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.494 1.285 3.551 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.212 2.333 2.176 1.00 0.00 H new ATOM 92 N VAL A 7 -3.535 0.082 1.799 1.00 0.00 N ATOM 93 CA VAL A 7 -4.937 -0.121 1.437 1.00 0.00 C ATOM 94 C VAL A 7 -5.618 -1.056 2.414 1.00 0.00 C ATOM 95 O VAL A 7 -5.398 -2.267 2.385 1.00 0.00 O ATOM 96 CB VAL A 7 -5.117 -0.688 0.018 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.533 -1.200 -0.146 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.834 0.370 -1.027 1.00 0.00 C ATOM 0 H VAL A 7 -2.966 -0.765 1.787 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.395 0.868 1.471 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.410 -1.506 -0.121 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.661 -1.602 -1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.723 -1.986 0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.236 -0.382 0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.968 -0.056 -2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.521 1.206 -0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.808 0.723 -0.919 1.00 0.00 H new ATOM 108 N HIS A 8 -6.456 -0.495 3.270 1.00 0.00 N ATOM 109 CA HIS A 8 -7.170 -1.296 4.239 1.00 0.00 C ATOM 110 C HIS A 8 -8.641 -1.365 3.885 1.00 0.00 C ATOM 111 O HIS A 8 -9.197 -0.428 3.317 1.00 0.00 O ATOM 112 CB HIS A 8 -7.006 -0.744 5.658 1.00 0.00 C ATOM 113 CG HIS A 8 -5.973 0.326 5.781 1.00 0.00 C ATOM 114 ND1 HIS A 8 -6.070 1.356 6.687 1.00 0.00 N ATOM 115 CD2 HIS A 8 -4.816 0.525 5.105 1.00 0.00 C ATOM 116 CE1 HIS A 8 -5.021 2.144 6.566 1.00 0.00 C ATOM 117 NE2 HIS A 8 -4.244 1.663 5.614 1.00 0.00 N ATOM 0 H HIS A 8 -6.655 0.505 3.311 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.743 -2.298 4.213 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.964 -0.349 5.996 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.746 -1.564 6.327 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.419 -0.095 4.315 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.829 3.033 7.148 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.361 2.071 5.307 1.00 0.00 H new ATOM 126 N CYS A 9 -9.275 -2.470 4.227 1.00 0.00 N ATOM 127 CA CYS A 9 -10.683 -2.626 3.950 1.00 0.00 C ATOM 128 C CYS A 9 -11.464 -2.668 5.244 1.00 0.00 C ATOM 129 O CYS A 9 -12.073 -3.676 5.605 1.00 0.00 O ATOM 130 CB CYS A 9 -10.943 -3.854 3.091 1.00 0.00 C ATOM 131 SG CYS A 9 -12.147 -3.567 1.756 1.00 0.00 S ATOM 0 H CYS A 9 -8.839 -3.265 4.693 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.025 -1.764 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.002 -4.188 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.304 -4.662 3.727 1.00 0.00 H new ATOM 136 N THR A 10 -11.426 -1.538 5.933 1.00 0.00 N ATOM 137 CA THR A 10 -12.113 -1.375 7.201 1.00 0.00 C ATOM 138 C THR A 10 -13.141 -0.263 7.097 1.00 0.00 C ATOM 139 O THR A 10 -13.221 0.416 6.075 1.00 0.00 O ATOM 140 CB THR A 10 -11.107 -1.079 8.322 1.00 0.00 C ATOM 141 OG1 THR A 10 -11.770 -0.624 9.491 1.00 0.00 O ATOM 142 CG2 THR A 10 -10.062 -0.043 7.943 1.00 0.00 C ATOM 0 H THR A 10 -10.917 -0.709 5.627 1.00 0.00 H new ATOM 0 HA THR A 10 -12.629 -2.304 7.443 1.00 0.00 H new ATOM 0 HB THR A 10 -10.598 -2.026 8.504 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.110 -0.443 10.192 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.385 0.116 8.783 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.495 -0.396 7.082 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.555 0.896 7.692 1.00 0.00 H new ATOM 150 N LYS A 11 -13.927 -0.097 8.158 1.00 0.00 N ATOM 151 CA LYS A 11 -14.977 0.920 8.214 1.00 0.00 C ATOM 152 C LYS A 11 -15.548 1.245 6.831 1.00 0.00 C ATOM 153 O LYS A 11 -14.947 1.989 6.056 1.00 0.00 O ATOM 154 CB LYS A 11 -14.437 2.193 8.867 1.00 0.00 C ATOM 155 CG LYS A 11 -15.335 2.736 9.966 1.00 0.00 C ATOM 156 CD LYS A 11 -14.703 3.927 10.668 1.00 0.00 C ATOM 157 CE LYS A 11 -13.983 3.510 11.941 1.00 0.00 C ATOM 158 NZ LYS A 11 -14.837 3.689 13.148 1.00 0.00 N ATOM 0 H LYS A 11 -13.855 -0.663 9.004 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.791 0.513 8.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.450 1.989 9.282 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.309 2.958 8.102 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.294 3.031 9.540 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.537 1.950 10.693 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.999 4.415 9.994 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.474 4.659 10.909 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.681 2.466 11.862 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.071 4.097 12.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.309 3.393 13.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.104 4.690 13.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.695 3.109 13.055 1.00 0.00 H new ATOM 172 N SER A 12 -16.719 0.680 6.545 1.00 0.00 N ATOM 173 CA SER A 12 -17.411 0.883 5.265 1.00 0.00 C ATOM 174 C SER A 12 -16.867 -0.033 4.167 1.00 0.00 C ATOM 175 O SER A 12 -17.640 -0.657 3.439 1.00 0.00 O ATOM 176 CB SER A 12 -17.321 2.345 4.814 1.00 0.00 C ATOM 177 OG SER A 12 -18.611 2.889 4.590 1.00 0.00 O ATOM 0 H SER A 12 -17.218 0.068 7.191 1.00 0.00 H new ATOM 0 HA SER A 12 -18.457 0.627 5.431 1.00 0.00 H new ATOM 0 HB2 SER A 12 -16.802 2.932 5.572 1.00 0.00 H new ATOM 0 HB3 SER A 12 -16.731 2.411 3.900 1.00 0.00 H new ATOM 0 HG SER A 12 -18.527 3.823 4.305 1.00 0.00 H new ATOM 183 N GLY A 13 -15.544 -0.118 4.042 1.00 0.00 N ATOM 184 CA GLY A 13 -14.964 -0.973 3.019 1.00 0.00 C ATOM 185 C GLY A 13 -13.471 -0.777 2.850 1.00 0.00 C ATOM 186 O GLY A 13 -12.730 -0.720 3.829 1.00 0.00 O ATOM 0 H GLY A 13 -14.871 0.383 4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -15.160 -2.015 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -15.459 -0.777 2.068 1.00 0.00 H new ATOM 190 N CYS A 14 -13.031 -0.684 1.598 1.00 0.00 N ATOM 191 CA CYS A 14 -11.619 -0.497 1.289 1.00 0.00 C ATOM 192 C CYS A 14 -11.276 0.972 1.177 1.00 0.00 C ATOM 193 O CYS A 14 -11.943 1.736 0.479 1.00 0.00 O ATOM 194 CB CYS A 14 -11.238 -1.223 0.005 1.00 0.00 C ATOM 195 SG CYS A 14 -10.985 -3.025 0.180 1.00 0.00 S ATOM 0 H CYS A 14 -13.636 -0.736 0.779 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.045 -0.924 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.018 -1.052 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.323 -0.780 -0.387 1.00 0.00 H new ATOM 200 N SER A 15 -10.218 1.346 1.874 1.00 0.00 N ATOM 201 CA SER A 15 -9.749 2.722 1.879 1.00 0.00 C ATOM 202 C SER A 15 -8.231 2.762 1.924 1.00 0.00 C ATOM 203 O SER A 15 -7.580 1.725 2.047 1.00 0.00 O ATOM 204 CB SER A 15 -10.322 3.479 3.078 1.00 0.00 C ATOM 205 OG SER A 15 -9.750 3.019 4.291 1.00 0.00 O ATOM 0 H SER A 15 -9.663 0.711 2.448 1.00 0.00 H new ATOM 0 HA SER A 15 -10.091 3.203 0.962 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.131 4.546 2.964 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.404 3.350 3.110 1.00 0.00 H new ATOM 0 HG SER A 15 -10.131 3.519 5.043 1.00 0.00 H new ATOM 211 N VAL A 16 -7.678 3.963 1.821 1.00 0.00 N ATOM 212 CA VAL A 16 -6.233 4.142 1.854 1.00 0.00 C ATOM 213 C VAL A 16 -5.837 5.252 2.819 1.00 0.00 C ATOM 214 O VAL A 16 -6.256 6.399 2.664 1.00 0.00 O ATOM 215 CB VAL A 16 -5.666 4.497 0.463 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.155 4.590 0.502 1.00 0.00 C ATOM 217 CG2 VAL A 16 -6.077 3.487 -0.571 1.00 0.00 C ATOM 0 H VAL A 16 -8.208 4.828 1.714 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.817 3.190 2.185 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.078 5.468 0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.780 4.841 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.856 5.364 1.209 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.739 3.632 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.661 3.767 -1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.704 2.503 -0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.165 3.457 -0.639 1.00 0.00 H new ATOM 227 N ASN A 17 -5.008 4.913 3.799 1.00 0.00 N ATOM 228 CA ASN A 17 -4.537 5.901 4.754 1.00 0.00 C ATOM 229 C ASN A 17 -3.564 6.853 4.063 1.00 0.00 C ATOM 230 O ASN A 17 -3.239 7.917 4.582 1.00 0.00 O ATOM 231 CB ASN A 17 -3.859 5.223 5.948 1.00 0.00 C ATOM 232 CG ASN A 17 -4.629 5.429 7.236 1.00 0.00 C ATOM 233 OD1 ASN A 17 -5.800 5.060 7.339 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.976 6.021 8.227 1.00 0.00 N ATOM 0 H ASN A 17 -4.652 3.969 3.950 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.391 6.465 5.127 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.763 4.155 5.751 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.850 5.618 6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.443 6.187 9.118 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.006 6.310 8.098 1.00 0.00 H new ATOM 241 N TRP A 18 -3.113 6.447 2.875 1.00 0.00 N ATOM 242 CA TRP A 18 -2.186 7.232 2.072 1.00 0.00 C ATOM 243 C TRP A 18 -0.866 7.426 2.789 1.00 0.00 C ATOM 244 O TRP A 18 0.157 6.928 2.329 1.00 0.00 O ATOM 245 CB TRP A 18 -2.831 8.553 1.671 1.00 0.00 C ATOM 246 CG TRP A 18 -3.865 8.338 0.613 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.210 8.510 0.720 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.628 7.843 -0.700 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.821 8.177 -0.459 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.868 7.761 -1.344 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.482 7.466 -1.392 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.997 7.321 -2.651 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.608 7.024 -2.692 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.860 6.955 -3.308 1.00 0.00 C ATOM 0 H TRP A 18 -3.383 5.562 2.445 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.960 6.684 1.157 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.288 9.019 2.544 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.067 9.240 1.306 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.721 8.858 1.605 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.822 8.231 -0.645 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.512 7.518 -0.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.963 7.270 -3.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.727 6.727 -3.241 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.929 6.604 -4.327 1.00 0.00 H new ATOM 265 N GLY A 19 -0.874 8.107 3.924 1.00 0.00 N ATOM 266 CA GLY A 19 0.362 8.272 4.652 1.00 0.00 C ATOM 267 C GLY A 19 0.988 6.924 4.956 1.00 0.00 C ATOM 268 O GLY A 19 2.209 6.800 5.038 1.00 0.00 O ATOM 0 H GLY A 19 -1.696 8.539 4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.056 8.878 4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.174 8.809 5.582 1.00 0.00 H new ATOM 272 N GLU A 20 0.135 5.904 5.083 1.00 0.00 N ATOM 273 CA GLU A 20 0.594 4.541 5.334 1.00 0.00 C ATOM 274 C GLU A 20 1.187 3.978 4.051 1.00 0.00 C ATOM 275 O GLU A 20 2.234 3.327 4.058 1.00 0.00 O ATOM 276 CB GLU A 20 -0.566 3.657 5.815 1.00 0.00 C ATOM 277 CG GLU A 20 -0.616 3.489 7.326 1.00 0.00 C ATOM 278 CD GLU A 20 0.211 2.314 7.807 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.265 2.040 7.195 1.00 0.00 O ATOM 280 OE2 GLU A 20 -0.194 1.666 8.795 1.00 0.00 O ATOM 0 H GLU A 20 -0.878 6.000 5.016 1.00 0.00 H new ATOM 0 HA GLU A 20 1.352 4.554 6.117 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.507 4.089 5.474 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.480 2.674 5.351 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.256 4.401 7.802 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.651 3.353 7.639 1.00 0.00 H new ATOM 287 N ALA A 21 0.511 4.265 2.941 1.00 0.00 N ATOM 288 CA ALA A 21 0.958 3.826 1.628 1.00 0.00 C ATOM 289 C ALA A 21 2.201 4.594 1.220 1.00 0.00 C ATOM 290 O ALA A 21 3.107 4.052 0.589 1.00 0.00 O ATOM 291 CB ALA A 21 -0.139 4.067 0.618 1.00 0.00 C ATOM 0 H ALA A 21 -0.355 4.804 2.929 1.00 0.00 H new ATOM 0 HA ALA A 21 1.193 2.762 1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.194 3.739 -0.366 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.028 3.506 0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.376 5.130 0.585 1.00 0.00 H new ATOM 297 N PHE A 22 2.243 5.861 1.620 1.00 0.00 N ATOM 298 CA PHE A 22 3.379 6.719 1.331 1.00 0.00 C ATOM 299 C PHE A 22 4.618 6.096 1.939 1.00 0.00 C ATOM 300 O PHE A 22 5.702 6.127 1.360 1.00 0.00 O ATOM 301 CB PHE A 22 3.154 8.105 1.933 1.00 0.00 C ATOM 302 CG PHE A 22 4.240 9.087 1.592 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.466 9.037 2.237 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.037 10.054 0.621 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.469 9.933 1.918 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.037 10.952 0.298 1.00 0.00 C ATOM 307 CZ PHE A 22 6.254 10.892 0.948 1.00 0.00 C ATOM 0 H PHE A 22 1.498 6.315 2.148 1.00 0.00 H new ATOM 0 HA PHE A 22 3.499 6.822 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.199 8.495 1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.083 8.015 3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.639 8.290 2.997 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.087 10.107 0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.420 9.883 2.427 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.867 11.700 -0.462 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.036 11.594 0.698 1.00 0.00 H new ATOM 317 N SER A 23 4.422 5.498 3.103 1.00 0.00 N ATOM 318 CA SER A 23 5.501 4.819 3.802 1.00 0.00 C ATOM 319 C SER A 23 5.924 3.596 3.002 1.00 0.00 C ATOM 320 O SER A 23 7.094 3.216 2.984 1.00 0.00 O ATOM 321 CB SER A 23 5.054 4.402 5.204 1.00 0.00 C ATOM 322 OG SER A 23 6.167 4.202 6.056 1.00 0.00 O ATOM 0 H SER A 23 3.523 5.469 3.585 1.00 0.00 H new ATOM 0 HA SER A 23 6.346 5.500 3.903 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.403 5.169 5.625 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.468 3.485 5.144 1.00 0.00 H new ATOM 0 HG SER A 23 5.854 3.938 6.946 1.00 0.00 H new ATOM 328 N ALA A 24 4.946 2.993 2.331 1.00 0.00 N ATOM 329 CA ALA A 24 5.188 1.816 1.508 1.00 0.00 C ATOM 330 C ALA A 24 5.922 2.207 0.233 1.00 0.00 C ATOM 331 O ALA A 24 6.895 1.565 -0.164 1.00 0.00 O ATOM 332 CB ALA A 24 3.868 1.144 1.167 1.00 0.00 C ATOM 0 H ALA A 24 3.975 3.304 2.343 1.00 0.00 H new ATOM 0 HA ALA A 24 5.809 1.116 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.056 0.264 0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.365 0.843 2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.235 1.842 0.619 1.00 0.00 H new ATOM 338 N GLY A 25 5.444 3.271 -0.401 1.00 0.00 N ATOM 339 CA GLY A 25 6.059 3.747 -1.624 1.00 0.00 C ATOM 340 C GLY A 25 7.465 4.272 -1.396 1.00 0.00 C ATOM 341 O GLY A 25 8.325 4.160 -2.268 1.00 0.00 O ATOM 0 H GLY A 25 4.639 3.814 -0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.090 2.936 -2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.444 4.538 -2.054 1.00 0.00 H new ATOM 345 N VAL A 26 7.703 4.841 -0.216 1.00 0.00 N ATOM 346 CA VAL A 26 9.020 5.373 0.119 1.00 0.00 C ATOM 347 C VAL A 26 10.024 4.242 0.266 1.00 0.00 C ATOM 348 O VAL A 26 11.178 4.375 -0.122 1.00 0.00 O ATOM 349 CB VAL A 26 8.999 6.197 1.424 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.407 6.636 1.796 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.082 7.402 1.291 1.00 0.00 C ATOM 0 H VAL A 26 7.004 4.945 0.520 1.00 0.00 H new ATOM 0 HA VAL A 26 9.313 6.032 -0.698 1.00 0.00 H new ATOM 0 HB VAL A 26 8.610 5.563 2.221 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.376 7.216 2.718 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.036 5.757 1.941 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.820 7.250 0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.085 7.966 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.434 8.040 0.480 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.068 7.066 1.073 1.00 0.00 H new ATOM 361 N HIS A 27 9.581 3.121 0.815 1.00 0.00 N ATOM 362 CA HIS A 27 10.463 1.977 0.985 1.00 0.00 C ATOM 363 C HIS A 27 10.955 1.504 -0.378 1.00 0.00 C ATOM 364 O HIS A 27 12.150 1.309 -0.587 1.00 0.00 O ATOM 365 CB HIS A 27 9.734 0.844 1.710 1.00 0.00 C ATOM 366 CG HIS A 27 9.287 1.214 3.082 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.457 2.475 3.602 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.679 0.487 4.048 1.00 0.00 C ATOM 369 CE1 HIS A 27 8.974 2.511 4.824 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.495 1.318 5.122 1.00 0.00 N ATOM 0 H HIS A 27 8.627 2.980 1.147 1.00 0.00 H new ATOM 0 HA HIS A 27 11.319 2.275 1.590 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.867 0.544 1.121 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.393 -0.022 1.771 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.393 -0.552 3.984 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.970 3.373 5.475 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.059 1.057 6.007 1.00 0.00 H new ATOM 379 N ARG A 28 10.024 1.343 -1.308 1.00 0.00 N ATOM 380 CA ARG A 28 10.354 0.910 -2.660 1.00 0.00 C ATOM 381 C ARG A 28 11.122 1.995 -3.417 1.00 0.00 C ATOM 382 O ARG A 28 12.077 1.705 -4.139 1.00 0.00 O ATOM 383 CB ARG A 28 9.074 0.565 -3.425 1.00 0.00 C ATOM 384 CG ARG A 28 8.479 -0.783 -3.050 1.00 0.00 C ATOM 385 CD ARG A 28 8.630 -1.790 -4.178 1.00 0.00 C ATOM 386 NE ARG A 28 9.983 -1.793 -4.726 1.00 0.00 N ATOM 387 CZ ARG A 28 10.314 -2.360 -5.884 1.00 0.00 C ATOM 388 NH1 ARG A 28 9.391 -2.969 -6.618 1.00 0.00 N ATOM 389 NH2 ARG A 28 11.569 -2.316 -6.309 1.00 0.00 N ATOM 0 H ARG A 28 9.030 1.506 -1.150 1.00 0.00 H new ATOM 0 HA ARG A 28 10.988 0.027 -2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.332 1.342 -3.243 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.287 0.573 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.970 -1.162 -2.154 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.423 -0.661 -2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.385 -2.786 -3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.918 -1.558 -4.970 1.00 0.00 H new ATOM 0 HE ARG A 28 10.719 -1.333 -4.190 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.424 -3.004 -6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.649 -3.402 -7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.281 -1.848 -5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.822 -2.751 -7.196 1.00 0.00 H new ATOM 403 N LEU A 29 10.686 3.240 -3.256 1.00 0.00 N ATOM 404 CA LEU A 29 11.308 4.374 -3.932 1.00 0.00 C ATOM 405 C LEU A 29 12.684 4.696 -3.358 1.00 0.00 C ATOM 406 O LEU A 29 13.637 4.953 -4.095 1.00 0.00 O ATOM 407 CB LEU A 29 10.401 5.601 -3.829 1.00 0.00 C ATOM 408 CG LEU A 29 11.032 6.918 -4.281 1.00 0.00 C ATOM 409 CD1 LEU A 29 11.554 6.801 -5.705 1.00 0.00 C ATOM 410 CD2 LEU A 29 10.026 8.051 -4.172 1.00 0.00 C ATOM 0 H LEU A 29 9.898 3.491 -2.659 1.00 0.00 H new ATOM 0 HA LEU A 29 11.443 4.101 -4.979 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.506 5.422 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.078 5.708 -2.793 1.00 0.00 H new ATOM 0 HG LEU A 29 11.875 7.140 -3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.999 7.749 -6.008 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.307 6.014 -5.753 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.730 6.556 -6.376 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.490 8.982 -4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.165 7.835 -4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.701 8.150 -3.136 1.00 0.00 H new ATOM 422 N ALA A 30 12.764 4.708 -2.040 1.00 0.00 N ATOM 423 CA ALA A 30 13.999 5.031 -1.338 1.00 0.00 C ATOM 424 C ALA A 30 15.040 3.920 -1.450 1.00 0.00 C ATOM 425 O ALA A 30 16.240 4.191 -1.472 1.00 0.00 O ATOM 426 CB ALA A 30 13.689 5.317 0.121 1.00 0.00 C ATOM 0 H ALA A 30 11.979 4.495 -1.425 1.00 0.00 H new ATOM 0 HA ALA A 30 14.429 5.915 -1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.612 5.559 0.648 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.001 6.160 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.232 4.438 0.575 1.00 0.00 H new ATOM 432 N ASN A 31 14.587 2.673 -1.508 1.00 0.00 N ATOM 433 CA ASN A 31 15.504 1.544 -1.609 1.00 0.00 C ATOM 434 C ASN A 31 15.939 1.318 -3.055 1.00 0.00 C ATOM 435 O ASN A 31 16.991 0.732 -3.312 1.00 0.00 O ATOM 436 CB ASN A 31 14.866 0.272 -1.045 1.00 0.00 C ATOM 437 CG ASN A 31 15.897 -0.693 -0.490 1.00 0.00 C ATOM 438 OD1 ASN A 31 17.035 -0.744 -0.960 1.00 0.00 O ATOM 439 ND2 ASN A 31 15.502 -1.462 0.517 1.00 0.00 N ATOM 0 H ASN A 31 13.599 2.419 -1.487 1.00 0.00 H new ATOM 0 HA ASN A 31 16.388 1.782 -1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.162 0.540 -0.257 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.294 -0.223 -1.829 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.151 -2.130 0.934 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.550 -1.385 0.874 1.00 0.00 H new ATOM 446 N GLY A 32 15.122 1.783 -3.995 1.00 0.00 N ATOM 447 CA GLY A 32 15.442 1.621 -5.402 1.00 0.00 C ATOM 448 C GLY A 32 14.886 2.746 -6.252 1.00 0.00 C ATOM 449 O GLY A 32 15.338 3.887 -6.155 1.00 0.00 O ATOM 0 H GLY A 32 14.245 2.269 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.524 1.578 -5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.043 0.670 -5.756 1.00 0.00 H new ATOM 453 N GLY A 33 13.901 2.425 -7.084 1.00 0.00 N ATOM 454 CA GLY A 33 13.298 3.430 -7.941 1.00 0.00 C ATOM 455 C GLY A 33 14.235 3.894 -9.039 1.00 0.00 C ATOM 456 O GLY A 33 13.985 3.652 -10.219 1.00 0.00 O ATOM 0 H GLY A 33 13.510 1.488 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 33 12.391 3.024 -8.389 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.999 4.286 -7.337 1.00 0.00 H new ATOM 460 N ASN A 34 15.316 4.560 -8.649 1.00 0.00 N ATOM 461 CA ASN A 34 16.295 5.059 -9.608 1.00 0.00 C ATOM 462 C ASN A 34 17.687 5.105 -8.987 1.00 0.00 C ATOM 463 O ASN A 34 18.072 6.100 -8.373 1.00 0.00 O ATOM 464 CB ASN A 34 15.897 6.452 -10.101 1.00 0.00 C ATOM 465 CG ASN A 34 15.089 6.405 -11.383 1.00 0.00 C ATOM 466 OD1 ASN A 34 15.185 5.453 -12.156 1.00 0.00 O ATOM 467 ND2 ASN A 34 14.286 7.437 -11.614 1.00 0.00 N ATOM 0 H ASN A 34 15.537 4.767 -7.675 1.00 0.00 H new ATOM 0 HA ASN A 34 16.316 4.375 -10.457 1.00 0.00 H new ATOM 0 HB2 ASN A 34 15.317 6.955 -9.328 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.796 7.047 -10.263 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.717 7.461 -12.460 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.238 8.205 -10.945 1.00 0.00 H new ATOM 474 N GLY A 35 18.439 4.021 -9.149 1.00 0.00 N ATOM 475 CA GLY A 35 19.781 3.958 -8.598 1.00 0.00 C ATOM 476 C GLY A 35 20.694 5.020 -9.178 1.00 0.00 C ATOM 477 O GLY A 35 20.233 6.082 -9.592 1.00 0.00 O ATOM 0 H GLY A 35 18.143 3.185 -9.652 1.00 0.00 H new ATOM 0 HA2 GLY A 35 19.732 4.076 -7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 35 20.205 2.973 -8.792 1.00 0.00 H new ATOM 481 N PHE A 36 21.992 4.729 -9.209 1.00 0.00 N ATOM 482 CA PHE A 36 22.978 5.665 -9.745 1.00 0.00 C ATOM 483 C PHE A 36 24.274 4.940 -10.095 1.00 0.00 C ATOM 484 O PHE A 36 24.587 3.897 -9.521 1.00 0.00 O ATOM 485 CB PHE A 36 23.269 6.777 -8.730 1.00 0.00 C ATOM 486 CG PHE A 36 22.092 7.665 -8.452 1.00 0.00 C ATOM 487 CD1 PHE A 36 21.835 8.768 -9.252 1.00 0.00 C ATOM 488 CD2 PHE A 36 21.239 7.396 -7.394 1.00 0.00 C ATOM 489 CE1 PHE A 36 20.747 9.583 -9.002 1.00 0.00 C ATOM 490 CE2 PHE A 36 20.150 8.206 -7.140 1.00 0.00 C ATOM 491 CZ PHE A 36 19.904 9.302 -7.945 1.00 0.00 C ATOM 0 H PHE A 36 22.386 3.852 -8.869 1.00 0.00 H new ATOM 0 HA PHE A 36 22.565 6.108 -10.651 1.00 0.00 H new ATOM 0 HB2 PHE A 36 23.601 6.325 -7.795 1.00 0.00 H new ATOM 0 HB3 PHE A 36 24.093 7.387 -9.099 1.00 0.00 H new ATOM 0 HD1 PHE A 36 22.492 8.993 -10.079 1.00 0.00 H new ATOM 0 HD2 PHE A 36 21.428 6.542 -6.760 1.00 0.00 H new ATOM 0 HE1 PHE A 36 20.556 10.439 -9.633 1.00 0.00 H new ATOM 0 HE2 PHE A 36 19.491 7.983 -6.313 1.00 0.00 H new ATOM 0 HZ PHE A 36 19.054 9.938 -7.748 1.00 0.00 H new ATOM 501 N TRP A 37 25.026 5.499 -11.039 1.00 0.00 N ATOM 502 CA TRP A 37 26.289 4.906 -11.464 1.00 0.00 C ATOM 503 C TRP A 37 27.388 5.175 -10.440 1.00 0.00 C ATOM 504 O TRP A 37 28.572 4.959 -10.773 1.00 0.00 O ATOM 505 CB TRP A 37 26.701 5.460 -12.831 1.00 0.00 C ATOM 506 CG TRP A 37 27.054 4.392 -13.819 1.00 0.00 C ATOM 507 CD1 TRP A 37 28.235 4.254 -14.492 1.00 0.00 C ATOM 508 CD2 TRP A 37 26.220 3.309 -14.245 1.00 0.00 C ATOM 509 NE1 TRP A 37 28.186 3.151 -15.309 1.00 0.00 N ATOM 510 CE2 TRP A 37 26.961 2.553 -15.175 1.00 0.00 C ATOM 511 CE3 TRP A 37 24.921 2.901 -13.928 1.00 0.00 C ATOM 512 CZ2 TRP A 37 26.443 1.418 -15.792 1.00 0.00 C ATOM 513 CZ3 TRP A 37 24.408 1.774 -14.542 1.00 0.00 C ATOM 514 CH2 TRP A 37 25.169 1.042 -15.464 1.00 0.00 C ATOM 515 OXT TRP A 37 27.055 5.596 -9.313 1.00 0.00 O ATOM 0 H TRP A 37 24.782 6.362 -11.524 1.00 0.00 H new ATOM 0 HA TRP A 37 26.148 3.828 -11.544 1.00 0.00 H new ATOM 0 HB2 TRP A 37 25.886 6.062 -13.232 1.00 0.00 H new ATOM 0 HB3 TRP A 37 27.555 6.125 -12.704 1.00 0.00 H new ATOM 0 HD1 TRP A 37 29.083 4.916 -14.396 1.00 0.00 H new ATOM 0 HE1 TRP A 37 28.939 2.829 -15.917 1.00 0.00 H new ATOM 0 HE3 TRP A 37 24.329 3.457 -13.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 27.026 0.854 -16.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 23.404 1.452 -14.308 1.00 0.00 H new ATOM 0 HH2 TRP A 37 24.741 0.164 -15.925 1.00 0.00 H new TER 526 TRP A 37