USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 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 LYS N :NH3+ -172:sc= 1.1 (180deg=1.04) USER MOD Single : A 1 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00553) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HE2:sc= -0.143 K(o=-0.14,f=-0.67) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0137 X(o=-0.014,f=-0.014) USER MOD Single : A 13 SER OG : rot 180:sc= -0.197 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00377 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.824 K(o=0.82,f=-0.11) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.905 K(o=0.91,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.49 K(o=0.49,f=-0.25) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.072 5.205 -0.970 1.00 0.00 N ATOM 2 CA LYS A 1 -18.803 6.034 -2.177 1.00 0.00 C ATOM 3 C LYS A 1 -18.134 5.202 -3.277 1.00 0.00 C ATOM 4 O LYS A 1 -16.920 4.965 -3.211 1.00 0.00 O ATOM 5 CB LYS A 1 -17.973 7.275 -1.792 1.00 0.00 C ATOM 6 CG LYS A 1 -17.808 8.291 -2.950 1.00 0.00 C ATOM 7 CD LYS A 1 -16.900 9.467 -2.563 1.00 0.00 C ATOM 8 CE LYS A 1 -17.492 10.420 -1.514 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.616 11.203 -2.080 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.644 5.751 -0.294 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.589 4.346 -1.247 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.171 4.938 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.750 6.386 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.449 7.773 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.987 6.953 -1.458 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.392 7.783 -3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.788 8.671 -3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.958 9.071 -2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.666 10.038 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.840 9.848 -0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.717 11.097 -1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.976 11.863 -1.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.284 11.739 -2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.378 10.557 -2.369 1.00 0.00 H new ATOM 17 N TYR A 2 -18.852 4.768 -4.311 1.00 0.00 N ATOM 18 CA TYR A 2 -18.296 4.192 -5.518 1.00 0.00 C ATOM 19 C TYR A 2 -18.011 5.286 -6.549 1.00 0.00 C ATOM 20 O TYR A 2 -18.944 5.864 -7.099 1.00 0.00 O ATOM 21 CB TYR A 2 -19.264 3.118 -6.046 1.00 0.00 C ATOM 22 CG TYR A 2 -18.869 2.580 -7.404 1.00 0.00 C ATOM 23 CD1 TYR A 2 -17.648 1.908 -7.551 1.00 0.00 C ATOM 24 CD2 TYR A 2 -19.709 2.780 -8.517 1.00 0.00 C ATOM 25 CE1 TYR A 2 -17.281 1.381 -8.797 1.00 0.00 C ATOM 26 CE2 TYR A 2 -19.335 2.269 -9.773 1.00 0.00 C ATOM 27 CZ TYR A 2 -18.120 1.568 -9.920 1.00 0.00 C ATOM 28 OH TYR A 2 -17.739 1.070 -11.132 1.00 0.00 O ATOM 0 H TYR A 2 -19.871 4.812 -4.325 1.00 0.00 H new ATOM 0 HA TYR A 2 -17.341 3.712 -5.306 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -19.307 2.294 -5.334 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -20.267 3.540 -6.106 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -16.989 1.796 -6.703 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -20.636 3.323 -8.406 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -16.357 0.832 -8.899 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -19.980 2.414 -10.627 1.00 0.00 H new ATOM 0 HH TYR A 2 -18.423 1.280 -11.802 1.00 0.00 H new ATOM 36 N TYR A 3 -16.735 5.601 -6.801 1.00 0.00 N ATOM 37 CA TYR A 3 -16.265 6.713 -7.640 1.00 0.00 C ATOM 38 C TYR A 3 -16.645 6.614 -9.150 1.00 0.00 C ATOM 39 O TYR A 3 -16.397 7.558 -9.904 1.00 0.00 O ATOM 40 CB TYR A 3 -14.749 6.864 -7.425 1.00 0.00 C ATOM 41 CG TYR A 3 -14.377 7.669 -6.185 1.00 0.00 C ATOM 42 CD1 TYR A 3 -14.397 9.076 -6.280 1.00 0.00 C ATOM 43 CD2 TYR A 3 -13.996 7.055 -4.966 1.00 0.00 C ATOM 44 CE1 TYR A 3 -14.011 9.876 -5.185 1.00 0.00 C ATOM 45 CE2 TYR A 3 -13.599 7.852 -3.880 1.00 0.00 C ATOM 46 CZ TYR A 3 -13.591 9.257 -3.985 1.00 0.00 C ATOM 47 OH TYR A 3 -13.225 9.994 -2.901 1.00 0.00 O ATOM 0 H TYR A 3 -15.964 5.062 -6.407 1.00 0.00 H new ATOM 0 HA TYR A 3 -16.791 7.612 -7.319 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -14.302 5.873 -7.350 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -14.314 7.344 -8.302 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -14.711 9.545 -7.201 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -14.011 5.979 -4.873 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -14.036 10.953 -5.262 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -13.297 7.383 -2.955 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.968 9.395 -2.170 1.00 0.00 H new ATOM 55 N GLY A 4 -17.256 5.512 -9.608 1.00 0.00 N ATOM 56 CA GLY A 4 -17.853 5.385 -10.950 1.00 0.00 C ATOM 57 C GLY A 4 -16.997 4.628 -11.988 1.00 0.00 C ATOM 58 O GLY A 4 -17.537 4.099 -12.965 1.00 0.00 O ATOM 0 H GLY A 4 -17.352 4.666 -9.047 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.812 4.876 -10.855 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.059 6.384 -11.333 1.00 0.00 H new ATOM 62 N ASN A 5 -15.684 4.541 -11.779 1.00 0.00 N ATOM 63 CA ASN A 5 -14.716 3.803 -12.594 1.00 0.00 C ATOM 64 C ASN A 5 -14.398 2.371 -12.119 1.00 0.00 C ATOM 65 O ASN A 5 -14.293 1.480 -12.953 1.00 0.00 O ATOM 66 CB ASN A 5 -13.440 4.648 -12.776 1.00 0.00 C ATOM 67 CG ASN A 5 -12.458 4.014 -13.756 1.00 0.00 C ATOM 68 OD1 ASN A 5 -11.464 3.423 -13.394 1.00 0.00 O ATOM 69 ND2 ASN A 5 -12.730 4.107 -15.039 1.00 0.00 N ATOM 0 H ASN A 5 -15.240 5.011 -10.990 1.00 0.00 H new ATOM 0 HA ASN A 5 -15.198 3.644 -13.558 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -13.713 5.642 -13.131 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -12.952 4.778 -11.810 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -12.105 3.683 -15.725 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -13.566 4.603 -15.349 1.00 0.00 H new ATOM 74 N GLY A 6 -14.317 2.039 -10.832 1.00 0.00 N ATOM 75 CA GLY A 6 -14.350 2.890 -9.642 1.00 0.00 C ATOM 76 C GLY A 6 -13.819 2.216 -8.378 1.00 0.00 C ATOM 77 O GLY A 6 -13.590 1.000 -8.335 1.00 0.00 O ATOM 0 H GLY A 6 -14.215 1.059 -10.568 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -13.764 3.789 -9.835 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -15.377 3.210 -9.466 1.00 0.00 H new ATOM 81 N VAL A 7 -13.618 3.007 -7.322 1.00 0.00 N ATOM 82 CA VAL A 7 -12.623 2.711 -6.288 1.00 0.00 C ATOM 83 C VAL A 7 -13.208 2.160 -4.981 1.00 0.00 C ATOM 84 O VAL A 7 -12.469 1.562 -4.196 1.00 0.00 O ATOM 85 CB VAL A 7 -11.738 3.957 -6.101 1.00 0.00 C ATOM 86 CG1 VAL A 7 -10.596 3.672 -5.137 1.00 0.00 C ATOM 87 CG2 VAL A 7 -11.123 4.482 -7.411 1.00 0.00 C ATOM 0 H VAL A 7 -14.139 3.869 -7.159 1.00 0.00 H new ATOM 0 HA VAL A 7 -12.005 1.881 -6.629 1.00 0.00 H new ATOM 0 HB VAL A 7 -12.408 4.721 -5.706 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.985 4.567 -5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.002 3.382 -4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.982 2.862 -5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.513 5.360 -7.200 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.501 3.706 -7.857 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.920 4.751 -8.105 1.00 0.00 H new ATOM 97 N HIS A 8 -14.527 2.260 -4.751 1.00 0.00 N ATOM 98 CA HIS A 8 -15.257 1.824 -3.544 1.00 0.00 C ATOM 99 C HIS A 8 -14.614 2.311 -2.220 1.00 0.00 C ATOM 100 O HIS A 8 -13.900 1.564 -1.551 1.00 0.00 O ATOM 101 CB HIS A 8 -15.480 0.288 -3.539 1.00 0.00 C ATOM 102 CG HIS A 8 -15.762 -0.338 -4.872 1.00 0.00 C ATOM 103 ND1 HIS A 8 -14.780 -0.774 -5.748 1.00 0.00 N ATOM 104 CD2 HIS A 8 -16.978 -0.584 -5.434 1.00 0.00 C ATOM 105 CE1 HIS A 8 -15.389 -1.211 -6.858 1.00 0.00 C ATOM 106 NE2 HIS A 8 -16.724 -1.140 -6.680 1.00 0.00 N ATOM 0 H HIS A 8 -15.153 2.672 -5.443 1.00 0.00 H new ATOM 0 HA HIS A 8 -16.232 2.308 -3.595 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -14.594 -0.187 -3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -16.311 0.063 -2.871 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -13.774 -0.764 -5.578 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -17.946 -0.386 -4.998 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -14.892 -1.563 -7.750 1.00 0.00 H new ATOM 113 N CYS A 9 -14.829 3.571 -1.853 1.00 0.00 N ATOM 114 CA CYS A 9 -14.254 4.183 -0.646 1.00 0.00 C ATOM 115 C CYS A 9 -15.304 4.606 0.400 1.00 0.00 C ATOM 116 O CYS A 9 -16.513 4.611 0.148 1.00 0.00 O ATOM 117 CB CYS A 9 -13.343 5.353 -1.070 1.00 0.00 C ATOM 118 SG CYS A 9 -11.930 5.660 0.029 1.00 0.00 S ATOM 0 H CYS A 9 -15.415 4.210 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.662 3.425 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.967 5.156 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -13.944 6.260 -1.127 1.00 0.00 H new ATOM 121 N GLY A 10 -14.816 4.960 1.588 1.00 0.00 N ATOM 122 CA GLY A 10 -15.615 5.380 2.737 1.00 0.00 C ATOM 123 C GLY A 10 -14.731 5.576 3.981 1.00 0.00 C ATOM 124 O GLY A 10 -13.969 6.539 4.080 1.00 0.00 O ATOM 0 H GLY A 10 -13.815 4.962 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.133 6.311 2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.381 4.633 2.945 1.00 0.00 H new ATOM 128 N LYS A 11 -14.824 4.643 4.945 1.00 0.00 N ATOM 129 CA LYS A 11 -14.087 4.695 6.226 1.00 0.00 C ATOM 130 C LYS A 11 -12.616 4.269 6.096 1.00 0.00 C ATOM 131 O LYS A 11 -11.720 5.003 6.530 1.00 0.00 O ATOM 132 CB LYS A 11 -14.822 3.844 7.283 1.00 0.00 C ATOM 133 CG LYS A 11 -16.176 4.453 7.680 1.00 0.00 C ATOM 134 CD LYS A 11 -16.844 3.636 8.782 1.00 0.00 C ATOM 135 CE LYS A 11 -18.185 4.275 9.186 1.00 0.00 C ATOM 136 NZ LYS A 11 -18.872 3.497 10.257 1.00 0.00 N ATOM 0 H LYS A 11 -15.420 3.820 4.858 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.066 5.737 6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.978 2.838 6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.195 3.748 8.169 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.031 5.478 8.020 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.829 4.496 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.010 2.615 8.437 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.186 3.577 9.649 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.012 5.294 9.532 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.834 4.341 8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.771 3.960 10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.060 2.532 9.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.264 3.456 11.100 1.00 0.00 H new ATOM 142 N HIS A 12 -12.364 3.094 5.509 1.00 0.00 N ATOM 143 CA HIS A 12 -11.019 2.452 5.445 1.00 0.00 C ATOM 144 C HIS A 12 -10.704 1.700 4.133 1.00 0.00 C ATOM 145 O HIS A 12 -9.652 1.062 4.018 1.00 0.00 O ATOM 146 CB HIS A 12 -10.869 1.515 6.660 1.00 0.00 C ATOM 147 CG HIS A 12 -9.449 1.182 7.074 1.00 0.00 C ATOM 148 ND1 HIS A 12 -8.593 2.029 7.760 1.00 0.00 N ATOM 149 CD2 HIS A 12 -8.790 -0.005 6.869 1.00 0.00 C ATOM 150 CE1 HIS A 12 -7.433 1.379 7.977 1.00 0.00 C ATOM 151 NE2 HIS A 12 -7.532 0.136 7.446 1.00 0.00 N ATOM 0 H HIS A 12 -13.091 2.543 5.054 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.288 3.260 5.467 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -11.376 1.972 7.510 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.390 0.583 6.441 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.173 -0.877 6.360 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.570 1.781 8.488 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.804 -0.578 7.466 1.00 0.00 H new ATOM 158 N SER A 13 -11.610 1.715 3.147 1.00 0.00 N ATOM 159 CA SER A 13 -11.591 0.858 1.945 1.00 0.00 C ATOM 160 C SER A 13 -10.729 1.430 0.809 1.00 0.00 C ATOM 161 O SER A 13 -9.524 1.191 0.789 1.00 0.00 O ATOM 162 CB SER A 13 -13.042 0.575 1.532 1.00 0.00 C ATOM 163 OG SER A 13 -13.840 1.742 1.578 1.00 0.00 O ATOM 0 H SER A 13 -12.410 2.348 3.161 1.00 0.00 H new ATOM 0 HA SER A 13 -11.103 -0.087 2.184 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.059 0.163 0.523 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.467 -0.181 2.192 1.00 0.00 H new ATOM 0 HG SER A 13 -14.756 1.523 1.307 1.00 0.00 H new ATOM 167 N CYS A 14 -11.309 2.208 -0.117 1.00 0.00 N ATOM 168 CA CYS A 14 -10.695 2.654 -1.392 1.00 0.00 C ATOM 169 C CYS A 14 -10.070 1.468 -2.173 1.00 0.00 C ATOM 170 O CYS A 14 -8.989 1.567 -2.758 1.00 0.00 O ATOM 171 CB CYS A 14 -9.704 3.808 -1.105 1.00 0.00 C ATOM 172 SG CYS A 14 -10.316 5.526 -1.218 1.00 0.00 S ATOM 0 H CYS A 14 -12.258 2.562 -0.000 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.466 3.046 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.307 3.662 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.868 3.707 -1.797 1.00 0.00 H new ATOM 175 N THR A 15 -10.739 0.308 -2.138 1.00 0.00 N ATOM 176 CA THR A 15 -10.221 -1.016 -2.526 1.00 0.00 C ATOM 177 C THR A 15 -10.021 -1.253 -4.029 1.00 0.00 C ATOM 178 O THR A 15 -9.222 -2.113 -4.396 1.00 0.00 O ATOM 179 CB THR A 15 -11.177 -2.095 -1.975 1.00 0.00 C ATOM 180 OG1 THR A 15 -11.372 -1.901 -0.571 1.00 0.00 O ATOM 181 CG2 THR A 15 -10.688 -3.539 -2.123 1.00 0.00 C ATOM 0 H THR A 15 -11.708 0.263 -1.822 1.00 0.00 H new ATOM 0 HA THR A 15 -9.220 -1.069 -2.098 1.00 0.00 H new ATOM 0 HB THR A 15 -12.082 -1.973 -2.570 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.981 -2.588 -0.227 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.430 -4.219 -1.706 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.540 -3.767 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.745 -3.660 -1.590 1.00 0.00 H new ATOM 189 N VAL A 16 -10.724 -0.542 -4.918 1.00 0.00 N ATOM 190 CA VAL A 16 -11.025 -1.017 -6.302 1.00 0.00 C ATOM 191 C VAL A 16 -11.501 -2.485 -6.236 1.00 0.00 C ATOM 192 O VAL A 16 -12.544 -2.736 -5.647 1.00 0.00 O ATOM 193 CB VAL A 16 -9.859 -0.771 -7.304 1.00 0.00 C ATOM 194 CG1 VAL A 16 -10.334 -0.911 -8.760 1.00 0.00 C ATOM 195 CG2 VAL A 16 -9.190 0.597 -7.184 1.00 0.00 C ATOM 0 H VAL A 16 -11.107 0.381 -4.712 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.837 -0.417 -6.714 1.00 0.00 H new ATOM 0 HB VAL A 16 -9.127 -1.534 -7.039 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.496 -0.733 -9.435 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.723 -1.917 -8.921 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.120 -0.182 -8.958 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.391 0.677 -7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.928 1.380 -7.362 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.774 0.712 -6.183 1.00 0.00 H new ATOM 205 N ASP A 17 -10.718 -3.449 -6.727 1.00 0.00 N ATOM 206 CA ASP A 17 -10.717 -4.867 -6.324 1.00 0.00 C ATOM 207 C ASP A 17 -9.281 -5.381 -5.994 1.00 0.00 C ATOM 208 O ASP A 17 -9.063 -6.595 -5.894 1.00 0.00 O ATOM 209 CB ASP A 17 -11.418 -5.718 -7.401 1.00 0.00 C ATOM 210 CG ASP A 17 -10.579 -5.903 -8.675 1.00 0.00 C ATOM 211 OD1 ASP A 17 -10.059 -4.913 -9.242 1.00 0.00 O ATOM 212 OD2 ASP A 17 -10.485 -7.059 -9.165 1.00 0.00 O ATOM 0 H ASP A 17 -10.030 -3.256 -7.455 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.283 -4.965 -5.398 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.652 -6.697 -6.984 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.366 -5.249 -7.664 1.00 0.00 H new ATOM 215 N TRP A 18 -8.300 -4.485 -5.833 1.00 0.00 N ATOM 216 CA TRP A 18 -6.849 -4.784 -5.756 1.00 0.00 C ATOM 217 C TRP A 18 -6.039 -4.003 -4.693 1.00 0.00 C ATOM 218 O TRP A 18 -4.801 -4.012 -4.674 1.00 0.00 O ATOM 219 CB TRP A 18 -6.272 -4.812 -7.184 1.00 0.00 C ATOM 220 CG TRP A 18 -5.859 -3.591 -7.932 1.00 0.00 C ATOM 221 CD1 TRP A 18 -5.168 -3.623 -9.093 1.00 0.00 C ATOM 222 CD2 TRP A 18 -5.911 -2.194 -7.549 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.766 -2.341 -9.433 1.00 0.00 N ATOM 224 CE2 TRP A 18 -5.087 -1.439 -8.436 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.492 -1.494 -6.481 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.710 -0.117 -8.170 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.078 -0.214 -6.156 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.164 0.468 -6.966 1.00 0.00 C ATOM 0 H TRP A 18 -8.495 -3.487 -5.748 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.733 -5.782 -5.332 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.396 -5.460 -7.147 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.014 -5.315 -7.804 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.960 -4.513 -9.669 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.295 -2.095 -10.304 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.275 -1.962 -5.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.093 0.437 -8.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.465 0.263 -5.268 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.805 1.443 -6.671 1.00 0.00 H new ATOM 237 N GLY A 19 -6.734 -3.334 -3.770 1.00 0.00 N ATOM 238 CA GLY A 19 -6.122 -2.550 -2.688 1.00 0.00 C ATOM 239 C GLY A 19 -5.258 -3.400 -1.735 1.00 0.00 C ATOM 240 O GLY A 19 -4.302 -2.901 -1.143 1.00 0.00 O ATOM 0 H GLY A 19 -7.754 -3.320 -3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.505 -1.763 -3.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.908 -2.059 -2.115 1.00 0.00 H new ATOM 244 N THR A 20 -5.534 -4.705 -1.649 1.00 0.00 N ATOM 245 CA THR A 20 -4.682 -5.747 -1.050 1.00 0.00 C ATOM 246 C THR A 20 -3.309 -5.878 -1.738 1.00 0.00 C ATOM 247 O THR A 20 -2.302 -6.035 -1.054 1.00 0.00 O ATOM 248 CB THR A 20 -5.381 -7.107 -1.094 1.00 0.00 C ATOM 249 OG1 THR A 20 -5.868 -7.358 -2.397 1.00 0.00 O ATOM 250 CG2 THR A 20 -6.573 -7.159 -0.133 1.00 0.00 C ATOM 0 H THR A 20 -6.406 -5.088 -2.015 1.00 0.00 H new ATOM 0 HA THR A 20 -4.513 -5.435 -0.019 1.00 0.00 H new ATOM 0 HB THR A 20 -4.645 -7.856 -0.800 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.313 -8.231 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.045 -8.140 -0.191 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.227 -6.983 0.886 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.296 -6.391 -0.409 1.00 0.00 H new ATOM 258 N ALA A 21 -3.235 -5.773 -3.068 1.00 0.00 N ATOM 259 CA ALA A 21 -1.992 -5.732 -3.862 1.00 0.00 C ATOM 260 C ALA A 21 -1.144 -4.532 -3.445 1.00 0.00 C ATOM 261 O ALA A 21 -0.017 -4.697 -2.985 1.00 0.00 O ATOM 262 CB ALA A 21 -2.291 -5.681 -5.373 1.00 0.00 C ATOM 0 H ALA A 21 -4.071 -5.711 -3.650 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.435 -6.648 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.354 -5.652 -5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.857 -6.567 -5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.875 -4.788 -5.599 1.00 0.00 H new ATOM 268 N ILE A 22 -1.703 -3.321 -3.575 1.00 0.00 N ATOM 269 CA ILE A 22 -0.951 -2.084 -3.296 1.00 0.00 C ATOM 270 C ILE A 22 -0.606 -1.915 -1.809 1.00 0.00 C ATOM 271 O ILE A 22 0.444 -1.363 -1.474 1.00 0.00 O ATOM 272 CB ILE A 22 -1.663 -0.807 -3.808 1.00 0.00 C ATOM 273 CG1 ILE A 22 -2.942 -1.071 -4.616 1.00 0.00 C ATOM 274 CG2 ILE A 22 -0.668 -0.018 -4.650 1.00 0.00 C ATOM 275 CD1 ILE A 22 -2.695 -1.710 -6.005 1.00 0.00 C ATOM 0 H ILE A 22 -2.668 -3.169 -3.870 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.023 -2.203 -3.855 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.991 -0.247 -2.932 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.595 -1.726 -4.038 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.474 -0.129 -4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.145 0.888 -5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.193 0.251 -4.038 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.339 -0.628 -5.491 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.649 -1.863 -6.510 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.070 -1.048 -6.604 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.192 -2.669 -5.880 1.00 0.00 H new ATOM 285 N GLY A 23 -1.435 -2.437 -0.916 1.00 0.00 N ATOM 286 CA GLY A 23 -1.131 -2.539 0.512 1.00 0.00 C ATOM 287 C GLY A 23 0.113 -3.396 0.774 1.00 0.00 C ATOM 288 O GLY A 23 1.044 -2.952 1.448 1.00 0.00 O ATOM 0 H GLY A 23 -2.352 -2.808 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.977 -1.541 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.985 -2.970 1.035 1.00 0.00 H new ATOM 292 N ASN A 24 0.146 -4.615 0.224 1.00 0.00 N ATOM 293 CA ASN A 24 1.299 -5.502 0.303 1.00 0.00 C ATOM 294 C ASN A 24 2.557 -4.860 -0.289 1.00 0.00 C ATOM 295 O ASN A 24 3.617 -4.861 0.358 1.00 0.00 O ATOM 296 CB ASN A 24 0.936 -6.848 -0.349 1.00 0.00 C ATOM 297 CG ASN A 24 2.116 -7.815 -0.315 1.00 0.00 C ATOM 298 OD1 ASN A 24 2.461 -8.359 0.724 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.785 -8.049 -1.428 1.00 0.00 N ATOM 0 H ASN A 24 -0.638 -5.012 -0.293 1.00 0.00 H new ATOM 0 HA ASN A 24 1.548 -5.688 1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.086 -7.289 0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.627 -6.683 -1.381 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.586 -8.681 -1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.502 -7.598 -2.298 1.00 0.00 H new ATOM 304 N ILE A 25 2.484 -4.319 -1.510 1.00 0.00 N ATOM 305 CA ILE A 25 3.593 -3.614 -2.187 1.00 0.00 C ATOM 306 C ILE A 25 4.084 -2.414 -1.369 1.00 0.00 C ATOM 307 O ILE A 25 5.293 -2.264 -1.182 1.00 0.00 O ATOM 308 CB ILE A 25 3.190 -3.224 -3.641 1.00 0.00 C ATOM 309 CG1 ILE A 25 2.945 -4.491 -4.503 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.249 -2.331 -4.324 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.131 -4.237 -5.793 1.00 0.00 C ATOM 0 H ILE A 25 1.635 -4.357 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 25 4.439 -4.297 -2.259 1.00 0.00 H new ATOM 0 HB ILE A 25 2.266 -2.650 -3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.908 -4.923 -4.775 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.423 -5.232 -3.898 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.922 -2.087 -5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.374 -1.412 -3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.199 -2.863 -4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.006 -5.174 -6.335 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.152 -3.836 -5.532 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.660 -3.522 -6.422 1.00 0.00 H new ATOM 321 N GLY A 26 3.165 -1.578 -0.879 1.00 0.00 N ATOM 322 CA GLY A 26 3.419 -0.427 0.006 1.00 0.00 C ATOM 323 C GLY A 26 3.987 -0.774 1.393 1.00 0.00 C ATOM 324 O GLY A 26 4.501 0.097 2.088 1.00 0.00 O ATOM 0 H GLY A 26 2.174 -1.686 -1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.114 0.248 -0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.485 0.119 0.141 1.00 0.00 H new ATOM 328 N ASN A 27 3.920 -2.043 1.816 1.00 0.00 N ATOM 329 CA ASN A 27 4.518 -2.511 3.075 1.00 0.00 C ATOM 330 C ASN A 27 5.823 -3.306 2.862 1.00 0.00 C ATOM 331 O ASN A 27 6.712 -3.270 3.723 1.00 0.00 O ATOM 332 CB ASN A 27 3.444 -3.199 3.930 1.00 0.00 C ATOM 333 CG ASN A 27 2.316 -2.279 4.402 1.00 0.00 C ATOM 334 OD1 ASN A 27 2.404 -0.967 4.271 1.00 0.00 O flip ATOM 335 ND2 ASN A 27 1.323 -2.756 4.945 1.00 0.00 N flip ATOM 0 H ASN A 27 3.447 -2.779 1.292 1.00 0.00 H new ATOM 0 HA ASN A 27 4.863 -1.655 3.655 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.010 -4.017 3.355 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.923 -3.642 4.803 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.238 -3.766 5.055 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.584 -2.142 5.286 1.00 0.00 H new ATOM 340 N ASN A 28 6.043 -3.917 1.688 1.00 0.00 N ATOM 341 CA ASN A 28 7.392 -4.191 1.182 1.00 0.00 C ATOM 342 C ASN A 28 8.188 -2.883 0.979 1.00 0.00 C ATOM 343 O ASN A 28 9.360 -2.809 1.352 1.00 0.00 O ATOM 344 CB ASN A 28 7.291 -5.011 -0.110 1.00 0.00 C ATOM 345 CG ASN A 28 8.657 -5.413 -0.645 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.167 -4.850 -1.595 1.00 0.00 O ATOM 347 ND2 ASN A 28 9.279 -6.417 -0.063 1.00 0.00 N ATOM 0 H ASN A 28 5.296 -4.232 1.069 1.00 0.00 H new ATOM 0 HA ASN A 28 7.943 -4.776 1.919 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.698 -5.906 0.076 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.763 -4.430 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.189 -6.723 -0.409 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.851 -6.889 0.734 1.00 0.00 H new ATOM 352 N ALA A 29 7.544 -1.805 0.506 1.00 0.00 N ATOM 353 CA ALA A 29 8.098 -0.449 0.531 1.00 0.00 C ATOM 354 C ALA A 29 8.415 -0.002 1.970 1.00 0.00 C ATOM 355 O ALA A 29 9.498 0.515 2.190 1.00 0.00 O ATOM 356 CB ALA A 29 7.178 0.501 -0.226 1.00 0.00 C ATOM 0 H ALA A 29 6.613 -1.854 0.091 1.00 0.00 H new ATOM 0 HA ALA A 29 9.056 -0.434 0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.596 1.507 -0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.085 0.170 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.194 0.506 0.243 1.00 0.00 H new ATOM 362 N ALA A 30 7.552 -0.262 2.967 1.00 0.00 N ATOM 363 CA ALA A 30 7.868 0.007 4.378 1.00 0.00 C ATOM 364 C ALA A 30 8.925 -0.881 5.044 1.00 0.00 C ATOM 365 O ALA A 30 9.437 -0.496 6.099 1.00 0.00 O ATOM 366 CB ALA A 30 6.574 0.033 5.205 1.00 0.00 C ATOM 0 H ALA A 30 6.625 -0.661 2.819 1.00 0.00 H new ATOM 0 HA ALA A 30 8.350 0.984 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.814 0.233 6.249 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.917 0.816 4.827 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.072 -0.931 5.126 1.00 0.00 H new ATOM 372 N ALA A 31 9.375 -1.988 4.435 1.00 0.00 N ATOM 373 CA ALA A 31 10.710 -2.539 4.742 1.00 0.00 C ATOM 374 C ALA A 31 11.815 -1.622 4.161 1.00 0.00 C ATOM 375 O ALA A 31 12.760 -1.255 4.847 1.00 0.00 O ATOM 376 CB ALA A 31 10.826 -3.976 4.199 1.00 0.00 C ATOM 0 H ALA A 31 8.847 -2.514 3.738 1.00 0.00 H new ATOM 0 HA ALA A 31 10.843 -2.576 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.814 -4.374 4.430 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.065 -4.603 4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.681 -3.970 3.119 1.00 0.00 H new ATOM 382 N ASN A 32 11.689 -1.179 2.902 1.00 0.00 N ATOM 383 CA ASN A 32 12.626 -0.283 2.210 1.00 0.00 C ATOM 384 C ASN A 32 12.649 1.167 2.773 1.00 0.00 C ATOM 385 O ASN A 32 13.615 1.890 2.490 1.00 0.00 O ATOM 386 CB ASN A 32 12.331 -0.317 0.697 1.00 0.00 C ATOM 387 CG ASN A 32 12.774 -1.622 0.068 1.00 0.00 C ATOM 388 OD1 ASN A 32 13.903 -1.760 -0.386 1.00 0.00 O ATOM 389 ND2 ASN A 32 11.939 -2.649 0.052 1.00 0.00 N ATOM 0 H ASN A 32 10.899 -1.446 2.314 1.00 0.00 H new ATOM 0 HA ASN A 32 13.634 -0.655 2.394 1.00 0.00 H new ATOM 0 HB2 ASN A 32 11.263 -0.178 0.532 1.00 0.00 H new ATOM 0 HB3 ASN A 32 12.840 0.514 0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.238 -3.544 -0.336 1.00 0.00 H new ATOM 0 HD22 ASN A 32 10.996 -2.546 0.427 1.00 0.00 H new ATOM 394 N TRP A 33 11.705 1.576 3.610 1.00 0.00 N ATOM 395 CA TRP A 33 11.686 2.855 4.359 1.00 0.00 C ATOM 396 C TRP A 33 12.981 3.052 5.153 1.00 0.00 C ATOM 397 O TRP A 33 13.497 4.163 5.255 1.00 0.00 O ATOM 398 CB TRP A 33 10.560 2.830 5.425 1.00 0.00 C ATOM 399 CG TRP A 33 9.183 3.310 5.106 1.00 0.00 C ATOM 400 CD1 TRP A 33 8.235 3.550 6.044 1.00 0.00 C ATOM 401 CD2 TRP A 33 8.562 3.544 3.811 1.00 0.00 C ATOM 402 NE1 TRP A 33 7.049 3.886 5.404 1.00 0.00 N ATOM 403 CE2 TRP A 33 7.187 3.850 4.030 1.00 0.00 C ATOM 404 CE3 TRP A 33 9.007 3.451 2.482 1.00 0.00 C ATOM 405 CZ2 TRP A 33 6.285 4.007 2.969 1.00 0.00 C ATOM 406 CZ3 TRP A 33 8.111 3.614 1.403 1.00 0.00 C ATOM 407 CH2 TRP A 33 6.757 3.879 1.656 1.00 0.00 C ATOM 0 H TRP A 33 10.883 1.005 3.805 1.00 0.00 H new ATOM 0 HA TRP A 33 11.547 3.645 3.621 1.00 0.00 H new ATOM 0 HB2 TRP A 33 10.467 1.799 5.765 1.00 0.00 H new ATOM 0 HB3 TRP A 33 10.912 3.415 6.274 1.00 0.00 H new ATOM 0 HD1 TRP A 33 8.378 3.490 7.113 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.185 4.129 5.888 1.00 0.00 H new ATOM 0 HE3 TRP A 33 10.050 3.252 2.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 5.244 4.223 3.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 8.467 3.535 0.386 1.00 0.00 H new ATOM 0 HH2 TRP A 33 6.070 3.986 0.829 1.00 0.00 H new ATOM 416 N ALA A 34 13.443 1.973 5.785 1.00 0.00 N ATOM 417 CA ALA A 34 14.353 1.988 6.933 1.00 0.00 C ATOM 418 C ALA A 34 15.335 0.811 6.965 1.00 0.00 C ATOM 419 O ALA A 34 16.426 0.957 7.519 1.00 0.00 O ATOM 420 CB ALA A 34 13.480 1.989 8.206 1.00 0.00 C ATOM 0 H ALA A 34 13.184 1.028 5.501 1.00 0.00 H new ATOM 0 HA ALA A 34 14.978 2.878 6.862 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.122 2.000 9.087 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.843 2.874 8.210 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.858 1.094 8.221 1.00 0.00 H new ATOM 426 N THR A 35 15.009 -0.324 6.325 1.00 0.00 N ATOM 427 CA THR A 35 15.711 -1.611 6.499 1.00 0.00 C ATOM 428 C THR A 35 16.185 -2.247 5.176 1.00 0.00 C ATOM 429 O THR A 35 17.201 -2.955 5.184 1.00 0.00 O ATOM 430 CB THR A 35 14.823 -2.582 7.312 1.00 0.00 C ATOM 431 OG1 THR A 35 14.371 -1.947 8.493 1.00 0.00 O ATOM 432 CG2 THR A 35 15.532 -3.865 7.761 1.00 0.00 C ATOM 0 H THR A 35 14.237 -0.376 5.660 1.00 0.00 H new ATOM 0 HA THR A 35 16.626 -1.404 7.054 1.00 0.00 H new ATOM 0 HB THR A 35 14.014 -2.852 6.633 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.808 -2.566 9.002 1.00 0.00 H new ATOM 0 HG21 THR A 35 14.836 -4.487 8.324 1.00 0.00 H new ATOM 0 HG22 THR A 35 15.882 -4.413 6.886 1.00 0.00 H new ATOM 0 HG23 THR A 35 16.382 -3.609 8.393 1.00 0.00 H new ATOM 440 N GLY A 36 15.488 -2.001 4.067 1.00 0.00 N ATOM 441 CA GLY A 36 15.697 -2.651 2.757 1.00 0.00 C ATOM 442 C GLY A 36 17.070 -2.375 2.137 1.00 0.00 C ATOM 443 O GLY A 36 17.803 -3.315 1.870 1.00 0.00 O ATOM 0 H GLY A 36 14.731 -1.318 4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 36 15.572 -3.728 2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.924 -2.313 2.067 1.00 0.00 H new ATOM 447 N GLY A 37 17.476 -1.131 1.908 1.00 0.00 N ATOM 448 CA GLY A 37 16.759 0.159 2.012 1.00 0.00 C ATOM 449 C GLY A 37 17.303 1.100 3.096 1.00 0.00 C ATOM 450 O GLY A 37 17.066 2.301 3.042 1.00 0.00 O ATOM 0 H GLY A 37 18.437 -0.971 1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 37 16.808 0.667 1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.707 -0.039 2.215 1.00 0.00 H new ATOM 454 N ASN A 38 18.062 0.578 4.057 1.00 0.00 N ATOM 455 CA ASN A 38 18.699 1.360 5.116 1.00 0.00 C ATOM 456 C ASN A 38 19.733 2.375 4.561 1.00 0.00 C ATOM 457 O ASN A 38 19.805 3.500 5.050 1.00 0.00 O ATOM 458 CB ASN A 38 19.377 0.370 6.091 1.00 0.00 C ATOM 459 CG ASN A 38 19.973 1.046 7.309 1.00 0.00 C ATOM 460 OD1 ASN A 38 21.178 1.233 7.419 1.00 0.00 O ATOM 461 ND2 ASN A 38 19.157 1.481 8.243 1.00 0.00 N ATOM 0 H ASN A 38 18.256 -0.421 4.123 1.00 0.00 H new ATOM 0 HA ASN A 38 17.940 1.951 5.628 1.00 0.00 H new ATOM 0 HB2 ASN A 38 18.645 -0.369 6.416 1.00 0.00 H new ATOM 0 HB3 ASN A 38 20.162 -0.170 5.562 1.00 0.00 H new ATOM 0 HD21 ASN A 38 19.528 1.973 9.056 1.00 0.00 H new ATOM 0 HD22 ASN A 38 18.153 1.327 8.155 1.00 0.00 H new ATOM 466 N ALA A 39 20.494 1.974 3.532 1.00 0.00 N ATOM 467 CA ALA A 39 21.522 2.783 2.872 1.00 0.00 C ATOM 468 C ALA A 39 20.976 3.968 2.024 1.00 0.00 C ATOM 469 O ALA A 39 21.760 4.823 1.597 1.00 0.00 O ATOM 470 CB ALA A 39 22.398 1.859 2.017 1.00 0.00 C ATOM 0 H ALA A 39 20.405 1.043 3.124 1.00 0.00 H new ATOM 0 HA ALA A 39 22.104 3.259 3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 39 23.169 2.447 1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 39 22.868 1.111 2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 39 21.780 1.362 1.269 1.00 0.00 H new ATOM 476 N GLY A 40 19.669 4.008 1.770 1.00 0.00 N ATOM 477 CA GLY A 40 19.026 5.005 0.917 1.00 0.00 C ATOM 478 C GLY A 40 17.919 4.451 0.009 1.00 0.00 C ATOM 479 O GLY A 40 17.952 4.639 -1.215 1.00 0.00 O ATOM 0 H GLY A 40 19.013 3.332 2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 40 18.603 5.786 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.787 5.476 0.294 1.00 0.00 H new ATOM 483 N TRP A 41 16.910 3.805 0.592 1.00 0.00 N ATOM 484 CA TRP A 41 15.609 3.471 0.004 1.00 0.00 C ATOM 485 C TRP A 41 15.629 2.622 -1.277 1.00 0.00 C ATOM 486 O TRP A 41 14.649 2.593 -2.010 1.00 0.00 O ATOM 487 CB TRP A 41 14.828 4.781 -0.126 1.00 0.00 C ATOM 488 CG TRP A 41 14.808 5.596 1.121 1.00 0.00 C ATOM 489 CD1 TRP A 41 14.120 5.297 2.243 1.00 0.00 C ATOM 490 CD2 TRP A 41 15.512 6.843 1.413 1.00 0.00 C ATOM 491 NE1 TRP A 41 14.377 6.249 3.223 1.00 0.00 N ATOM 492 CE2 TRP A 41 15.241 7.215 2.768 1.00 0.00 C ATOM 493 CE3 TRP A 41 16.402 7.659 0.684 1.00 0.00 C ATOM 494 CZ2 TRP A 41 15.824 8.334 3.371 1.00 0.00 C ATOM 495 CZ3 TRP A 41 16.979 8.799 1.281 1.00 0.00 C ATOM 496 CH2 TRP A 41 16.695 9.153 2.612 1.00 0.00 C ATOM 0 H TRP A 41 16.983 3.477 1.555 1.00 0.00 H new ATOM 0 HA TRP A 41 15.102 2.780 0.677 1.00 0.00 H new ATOM 0 HB2 TRP A 41 15.264 5.375 -0.930 1.00 0.00 H new ATOM 0 HB3 TRP A 41 13.802 4.554 -0.417 1.00 0.00 H new ATOM 0 HD1 TRP A 41 13.467 4.445 2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 41 13.975 6.232 4.160 1.00 0.00 H new ATOM 0 HE3 TRP A 41 16.643 7.409 -0.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 15.612 8.571 4.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 17.654 9.414 0.703 1.00 0.00 H new ATOM 0 HH2 TRP A 41 17.135 10.037 3.049 1.00 0.00 H new ATOM 505 N ASN A 42 16.726 1.903 -1.546 1.00 0.00 N ATOM 506 CA ASN A 42 16.914 1.086 -2.751 1.00 0.00 C ATOM 507 C ASN A 42 17.303 -0.367 -2.430 1.00 0.00 C ATOM 508 O ASN A 42 17.643 -0.721 -1.285 1.00 0.00 O ATOM 509 CB ASN A 42 17.965 1.767 -3.639 1.00 0.00 C ATOM 510 CG ASN A 42 19.380 1.659 -3.086 1.00 0.00 C ATOM 511 OD1 ASN A 42 20.057 0.653 -3.283 1.00 0.00 O ATOM 512 ND2 ASN A 42 19.848 2.654 -2.361 1.00 0.00 N ATOM 0 H ASN A 42 17.527 1.873 -0.916 1.00 0.00 H new ATOM 0 HA ASN A 42 15.964 1.021 -3.281 1.00 0.00 H new ATOM 0 HB2 ASN A 42 17.935 1.321 -4.633 1.00 0.00 H new ATOM 0 HB3 ASN A 42 17.706 2.820 -3.754 1.00 0.00 H new ATOM 0 HD21 ASN A 42 20.782 2.595 -1.956 1.00 0.00 H new ATOM 0 HD22 ASN A 42 19.276 3.484 -2.205 1.00 0.00 H new ATOM 517 N LYS A 43 17.238 -1.234 -3.452 1.00 0.00 N ATOM 518 CA LYS A 43 17.396 -2.697 -3.385 1.00 0.00 C ATOM 519 C LYS A 43 18.101 -3.261 -4.615 1.00 0.00 C ATOM 520 O LYS A 43 17.674 -2.973 -5.762 1.00 0.00 O ATOM 521 CB LYS A 43 16.007 -3.324 -3.164 1.00 0.00 C ATOM 522 CG LYS A 43 16.038 -4.848 -2.914 1.00 0.00 C ATOM 523 CD LYS A 43 14.632 -5.439 -2.718 1.00 0.00 C ATOM 524 CE LYS A 43 13.810 -5.348 -4.024 1.00 0.00 C ATOM 525 NZ LYS A 43 12.433 -5.887 -3.847 1.00 0.00 N ATOM 526 OXT LYS A 43 19.103 -3.993 -4.421 1.00 0.00 O ATOM 0 H LYS A 43 17.063 -0.915 -4.405 1.00 0.00 H new ATOM 0 HA LYS A 43 18.044 -2.953 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 43 15.531 -2.836 -2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 43 15.386 -3.122 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 43 16.522 -5.342 -3.756 1.00 0.00 H new ATOM 0 HG3 LYS A 43 16.643 -5.056 -2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.711 -6.480 -2.405 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.116 -4.904 -1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 43 13.755 -4.309 -4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 43 14.319 -5.901 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.912 -5.809 -4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 12.485 -6.886 -3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.939 -5.343 -3.111 1.00 0.00 H new TER 532 LYS A 43