USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 326 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 13 THR OG1 : rot -28:sc= 0.267 USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 165:sc= -0.895 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0491 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -24:sc= 0.0841 USER MOD Single : A 15 ASN : amide:sc= -0.0983 K(o=-0.098,f=-4.2!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 21 TYR OH : rot 157:sc= -0.511 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.31! C(o=-2.3!,f=-13!) USER MOD Single : A 30 SER OG : rot 77:sc= 0.67 USER MOD Single : A 32 ASN : amide:sc= 0.637 K(o=0.64,f=-11!) USER MOD Single : A 43 GLN : amide:sc= -0.0928 X(o=-0.093,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -173:sc=-0.00976 (180deg=-0.11) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 2.427 8.149 -9.002 1.00 0.00 N ATOM 23 CA ASN A 3 1.968 6.793 -8.739 1.00 0.00 C ATOM 24 C ASN A 3 3.152 5.901 -8.420 1.00 0.00 C ATOM 25 O ASN A 3 3.917 5.539 -9.311 1.00 0.00 O ATOM 26 CB ASN A 3 1.213 6.192 -9.936 1.00 0.00 C ATOM 27 CG ASN A 3 -0.194 6.732 -10.111 1.00 0.00 C ATOM 28 OD1 ASN A 3 -0.416 7.714 -10.819 1.00 0.00 O ATOM 29 ND2 ASN A 3 -1.160 6.074 -9.488 1.00 0.00 N ATOM 0 HA ASN A 3 1.284 6.847 -7.892 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.781 6.386 -10.846 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.164 5.110 -9.815 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.129 6.377 -9.586 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.935 5.264 -8.910 1.00 0.00 H new ATOM 36 N THR A 4 3.320 5.568 -7.156 1.00 0.00 N ATOM 37 CA THR A 4 4.324 4.614 -6.766 1.00 0.00 C ATOM 38 C THR A 4 3.614 3.324 -6.381 1.00 0.00 C ATOM 39 O THR A 4 2.432 3.354 -6.043 1.00 0.00 O ATOM 40 CB THR A 4 5.150 5.162 -5.579 1.00 0.00 C ATOM 41 OG1 THR A 4 5.789 6.393 -5.954 1.00 0.00 O ATOM 42 CG2 THR A 4 6.201 4.169 -5.103 1.00 0.00 C ATOM 0 H THR A 4 2.771 5.947 -6.385 1.00 0.00 H new ATOM 0 HA THR A 4 5.015 4.428 -7.588 1.00 0.00 H new ATOM 0 HB THR A 4 4.458 5.335 -4.755 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.309 6.735 -5.197 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.756 4.598 -4.269 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.713 3.250 -4.780 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.888 3.947 -5.920 1.00 0.00 H new ATOM 50 N TYR A 5 4.279 2.196 -6.480 1.00 0.00 N ATOM 51 CA TYR A 5 3.705 0.971 -5.968 1.00 0.00 C ATOM 52 C TYR A 5 4.703 0.252 -5.087 1.00 0.00 C ATOM 53 O TYR A 5 5.911 0.297 -5.320 1.00 0.00 O ATOM 54 CB TYR A 5 3.193 0.044 -7.085 1.00 0.00 C ATOM 55 CG TYR A 5 4.080 -0.056 -8.307 1.00 0.00 C ATOM 56 CD1 TYR A 5 5.261 -0.784 -8.284 1.00 0.00 C ATOM 57 CD2 TYR A 5 3.709 0.555 -9.498 1.00 0.00 C ATOM 58 CE1 TYR A 5 6.052 -0.897 -9.412 1.00 0.00 C ATOM 59 CE2 TYR A 5 4.495 0.450 -10.627 1.00 0.00 C ATOM 60 CZ TYR A 5 5.664 -0.279 -10.582 1.00 0.00 C ATOM 61 OH TYR A 5 6.445 -0.394 -11.711 1.00 0.00 O ATOM 0 H TYR A 5 5.202 2.100 -6.903 1.00 0.00 H new ATOM 0 HA TYR A 5 2.836 1.248 -5.371 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.060 -0.956 -6.671 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.209 0.392 -7.399 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.567 -1.270 -7.370 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.790 1.121 -9.541 1.00 0.00 H new ATOM 0 HE1 TYR A 5 6.969 -1.466 -9.377 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.195 0.937 -11.543 1.00 0.00 H new ATOM 0 HH TYR A 5 6.029 0.100 -12.448 1.00 0.00 H new ATOM 71 N TYR A 6 4.185 -0.389 -4.067 1.00 0.00 N ATOM 72 CA TYR A 6 4.996 -1.094 -3.107 1.00 0.00 C ATOM 73 C TYR A 6 4.664 -2.574 -3.127 1.00 0.00 C ATOM 74 O TYR A 6 3.531 -2.967 -2.840 1.00 0.00 O ATOM 75 CB TYR A 6 4.757 -0.503 -1.713 1.00 0.00 C ATOM 76 CG TYR A 6 5.353 -1.301 -0.574 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.708 -1.230 -0.277 1.00 0.00 C ATOM 78 CD2 TYR A 6 4.551 -2.115 0.216 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.244 -1.949 0.774 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.081 -2.836 1.265 1.00 0.00 C ATOM 81 CZ TYR A 6 6.426 -2.751 1.540 1.00 0.00 C ATOM 82 OH TYR A 6 6.954 -3.469 2.588 1.00 0.00 O ATOM 0 H TYR A 6 3.183 -0.436 -3.880 1.00 0.00 H new ATOM 0 HA TYR A 6 6.049 -0.981 -3.365 1.00 0.00 H new ATOM 0 HB2 TYR A 6 5.169 0.506 -1.686 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.683 -0.413 -1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.352 -0.604 -0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.494 -2.184 0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.299 -1.883 0.994 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.443 -3.465 1.868 1.00 0.00 H new ATOM 0 HH TYR A 6 6.229 -3.786 3.166 1.00 0.00 H new ATOM 92 N THR A 7 5.631 -3.387 -3.516 1.00 0.00 N ATOM 93 CA THR A 7 5.502 -4.815 -3.354 1.00 0.00 C ATOM 94 C THR A 7 5.479 -5.158 -1.885 1.00 0.00 C ATOM 95 O THR A 7 6.438 -4.891 -1.162 1.00 0.00 O ATOM 96 CB THR A 7 6.623 -5.589 -4.061 1.00 0.00 C ATOM 97 OG1 THR A 7 7.806 -4.783 -4.159 1.00 0.00 O ATOM 98 CG2 THR A 7 6.170 -6.048 -5.432 1.00 0.00 C ATOM 0 H THR A 7 6.506 -3.081 -3.942 1.00 0.00 H new ATOM 0 HA THR A 7 4.564 -5.116 -3.821 1.00 0.00 H new ATOM 0 HB THR A 7 6.860 -6.472 -3.468 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.512 -5.291 -4.611 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.978 -6.595 -5.918 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.302 -6.699 -5.329 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.904 -5.181 -6.036 1.00 0.00 H new ATOM 106 N VAL A 8 4.367 -5.720 -1.454 1.00 0.00 N ATOM 107 CA VAL A 8 4.164 -6.033 -0.056 1.00 0.00 C ATOM 108 C VAL A 8 5.275 -6.940 0.456 1.00 0.00 C ATOM 109 O VAL A 8 5.480 -8.041 -0.048 1.00 0.00 O ATOM 110 CB VAL A 8 2.808 -6.709 0.183 1.00 0.00 C ATOM 111 CG1 VAL A 8 2.640 -7.037 1.657 1.00 0.00 C ATOM 112 CG2 VAL A 8 1.672 -5.823 -0.310 1.00 0.00 C ATOM 0 H VAL A 8 3.585 -5.970 -2.059 1.00 0.00 H new ATOM 0 HA VAL A 8 4.180 -5.090 0.490 1.00 0.00 H new ATOM 0 HB VAL A 8 2.776 -7.640 -0.383 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.674 -7.517 1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.436 -7.711 1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.689 -6.119 2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.719 -6.321 -0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.692 -4.874 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.791 -5.639 -1.378 1.00 0.00 H new ATOM 122 N LYS A 9 6.006 -6.432 1.426 1.00 0.00 N ATOM 123 CA LYS A 9 7.084 -7.156 2.073 1.00 0.00 C ATOM 124 C LYS A 9 6.582 -7.717 3.393 1.00 0.00 C ATOM 125 O LYS A 9 5.380 -7.696 3.648 1.00 0.00 O ATOM 126 CB LYS A 9 8.299 -6.248 2.291 1.00 0.00 C ATOM 127 CG LYS A 9 8.897 -5.672 1.007 1.00 0.00 C ATOM 128 CD LYS A 9 9.697 -6.698 0.207 1.00 0.00 C ATOM 129 CE LYS A 9 8.810 -7.707 -0.510 1.00 0.00 C ATOM 130 NZ LYS A 9 9.607 -8.630 -1.362 1.00 0.00 N ATOM 0 H LYS A 9 5.867 -5.491 1.794 1.00 0.00 H new ATOM 0 HA LYS A 9 7.403 -7.977 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.009 -5.424 2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.070 -6.813 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.094 -5.280 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.544 -4.832 1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.315 -6.179 -0.526 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.374 -7.228 0.878 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.247 -8.284 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.082 -7.179 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.970 -9.303 -1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.125 -8.082 -2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.284 -9.152 -0.770 1.00 0.00 H new ATOM 144 N SER A 10 7.488 -8.292 4.179 1.00 0.00 N ATOM 145 CA SER A 10 7.175 -8.806 5.519 1.00 0.00 C ATOM 146 C SER A 10 6.271 -7.853 6.331 1.00 0.00 C ATOM 147 O SER A 10 5.669 -8.261 7.327 1.00 0.00 O ATOM 148 CB SER A 10 8.480 -9.072 6.275 1.00 0.00 C ATOM 149 OG SER A 10 8.245 -9.722 7.514 1.00 0.00 O ATOM 0 H SER A 10 8.464 -8.417 3.909 1.00 0.00 H new ATOM 0 HA SER A 10 6.615 -9.733 5.394 1.00 0.00 H new ATOM 0 HB2 SER A 10 9.138 -9.687 5.661 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.997 -8.129 6.451 1.00 0.00 H new ATOM 0 HG SER A 10 7.331 -9.534 7.814 1.00 0.00 H new ATOM 155 N GLY A 11 6.191 -6.594 5.917 1.00 0.00 N ATOM 156 CA GLY A 11 5.171 -5.698 6.434 1.00 0.00 C ATOM 157 C GLY A 11 3.799 -6.028 5.849 1.00 0.00 C ATOM 158 O GLY A 11 3.179 -5.210 5.187 1.00 0.00 O ATOM 0 H GLY A 11 6.817 -6.175 5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.134 -5.773 7.521 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.433 -4.667 6.195 1.00 0.00 H new ATOM 162 N ASP A 12 3.329 -7.230 6.124 1.00 0.00 N ATOM 163 CA ASP A 12 2.100 -7.763 5.533 1.00 0.00 C ATOM 164 C ASP A 12 0.839 -7.022 5.971 1.00 0.00 C ATOM 165 O ASP A 12 -0.256 -7.359 5.534 1.00 0.00 O ATOM 166 CB ASP A 12 1.944 -9.239 5.873 1.00 0.00 C ATOM 167 CG ASP A 12 1.789 -9.469 7.363 1.00 0.00 C ATOM 168 OD1 ASP A 12 0.643 -9.452 7.863 1.00 0.00 O ATOM 169 OD2 ASP A 12 2.818 -9.661 8.045 1.00 0.00 O ATOM 0 H ASP A 12 3.787 -7.875 6.768 1.00 0.00 H new ATOM 0 HA ASP A 12 2.205 -7.622 4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.074 -9.640 5.353 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.813 -9.788 5.511 1.00 0.00 H new ATOM 174 N THR A 13 0.957 -6.057 6.862 1.00 0.00 N ATOM 175 CA THR A 13 -0.234 -5.473 7.442 1.00 0.00 C ATOM 176 C THR A 13 -0.362 -4.002 7.062 1.00 0.00 C ATOM 177 O THR A 13 0.636 -3.281 6.995 1.00 0.00 O ATOM 178 CB THR A 13 -0.225 -5.634 8.974 1.00 0.00 C ATOM 179 OG1 THR A 13 0.290 -6.931 9.317 1.00 0.00 O ATOM 180 CG2 THR A 13 -1.625 -5.487 9.542 1.00 0.00 C ATOM 0 H THR A 13 1.841 -5.670 7.193 1.00 0.00 H new ATOM 0 HA THR A 13 -1.098 -6.003 7.042 1.00 0.00 H new ATOM 0 HB THR A 13 0.408 -4.855 9.398 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.106 -7.559 8.588 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.592 -5.605 10.625 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.016 -4.500 9.296 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.274 -6.251 9.113 1.00 0.00 H new ATOM 188 N LEU A 14 -1.606 -3.570 6.852 1.00 0.00 N ATOM 189 CA LEU A 14 -1.911 -2.247 6.308 1.00 0.00 C ATOM 190 C LEU A 14 -1.283 -1.131 7.125 1.00 0.00 C ATOM 191 O LEU A 14 -0.603 -0.262 6.586 1.00 0.00 O ATOM 192 CB LEU A 14 -3.427 -2.022 6.310 1.00 0.00 C ATOM 193 CG LEU A 14 -4.242 -2.667 5.183 1.00 0.00 C ATOM 194 CD1 LEU A 14 -3.916 -2.014 3.856 1.00 0.00 C ATOM 195 CD2 LEU A 14 -4.012 -4.171 5.120 1.00 0.00 C ATOM 0 H LEU A 14 -2.434 -4.131 7.055 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.504 -2.221 5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.819 -2.387 7.259 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.607 -0.947 6.282 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.299 -2.507 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.503 -2.483 3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.156 -0.952 3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.854 -2.137 3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.605 -4.596 4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.956 -4.370 4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.311 -4.625 6.065 1.00 0.00 H new ATOM 207 N ASN A 15 -1.490 -1.181 8.432 1.00 0.00 N ATOM 208 CA ASN A 15 -1.035 -0.121 9.317 1.00 0.00 C ATOM 209 C ASN A 15 0.479 -0.111 9.416 1.00 0.00 C ATOM 210 O ASN A 15 1.092 0.939 9.610 1.00 0.00 O ATOM 211 CB ASN A 15 -1.655 -0.272 10.714 1.00 0.00 C ATOM 212 CG ASN A 15 -1.251 -1.554 11.428 1.00 0.00 C ATOM 213 OD1 ASN A 15 -1.034 -2.594 10.804 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.136 -1.481 12.744 1.00 0.00 N ATOM 0 H ASN A 15 -1.971 -1.947 8.904 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.360 0.829 8.893 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.363 0.582 11.326 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.741 -0.243 10.625 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.859 -2.305 13.278 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.324 -0.601 13.224 1.00 0.00 H new ATOM 221 N LYS A 16 1.077 -1.282 9.268 1.00 0.00 N ATOM 222 CA LYS A 16 2.510 -1.427 9.423 1.00 0.00 C ATOM 223 C LYS A 16 3.253 -0.805 8.242 1.00 0.00 C ATOM 224 O LYS A 16 4.186 -0.020 8.427 1.00 0.00 O ATOM 225 CB LYS A 16 2.848 -2.911 9.583 1.00 0.00 C ATOM 226 CG LYS A 16 4.327 -3.214 9.732 1.00 0.00 C ATOM 227 CD LYS A 16 4.541 -4.591 10.344 1.00 0.00 C ATOM 228 CE LYS A 16 3.794 -5.678 9.585 1.00 0.00 C ATOM 229 NZ LYS A 16 3.915 -7.002 10.248 1.00 0.00 N ATOM 0 H LYS A 16 0.588 -2.147 9.040 1.00 0.00 H new ATOM 0 HA LYS A 16 2.835 -0.894 10.317 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.323 -3.297 10.457 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.466 -3.452 8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.812 -3.166 8.757 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.796 -2.456 10.359 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.606 -4.822 10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.209 -4.581 11.382 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.741 -5.407 9.506 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.183 -5.744 8.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.392 -7.714 9.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.918 -7.273 10.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.520 -6.947 11.208 1.00 0.00 H new ATOM 243 N ILE A 17 2.810 -1.117 7.029 1.00 0.00 N ATOM 244 CA ILE A 17 3.443 -0.571 5.838 1.00 0.00 C ATOM 245 C ILE A 17 3.082 0.891 5.626 1.00 0.00 C ATOM 246 O ILE A 17 3.934 1.701 5.256 1.00 0.00 O ATOM 247 CB ILE A 17 3.128 -1.383 4.568 1.00 0.00 C ATOM 248 CG1 ILE A 17 1.665 -1.840 4.510 1.00 0.00 C ATOM 249 CG2 ILE A 17 4.053 -2.574 4.485 1.00 0.00 C ATOM 250 CD1 ILE A 17 1.311 -2.543 3.217 1.00 0.00 C ATOM 0 H ILE A 17 2.023 -1.739 6.847 1.00 0.00 H new ATOM 0 HA ILE A 17 4.516 -0.643 6.016 1.00 0.00 H new ATOM 0 HB ILE A 17 3.288 -0.728 3.711 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.467 -2.510 5.346 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.015 -0.974 4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.828 -3.147 3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.087 -2.230 4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.913 -3.206 5.362 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.263 -2.841 3.240 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.478 -1.868 2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.937 -3.428 3.101 1.00 0.00 H new ATOM 262 N ALA A 18 1.830 1.231 5.886 1.00 0.00 N ATOM 263 CA ALA A 18 1.367 2.607 5.754 1.00 0.00 C ATOM 264 C ALA A 18 2.197 3.544 6.621 1.00 0.00 C ATOM 265 O ALA A 18 2.696 4.569 6.151 1.00 0.00 O ATOM 266 CB ALA A 18 -0.092 2.703 6.149 1.00 0.00 C ATOM 0 H ALA A 18 1.113 0.573 6.191 1.00 0.00 H new ATOM 0 HA ALA A 18 1.481 2.907 4.712 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.429 3.734 6.047 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.688 2.061 5.500 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.211 2.383 7.184 1.00 0.00 H new ATOM 272 N ALA A 19 2.371 3.169 7.880 1.00 0.00 N ATOM 273 CA ALA A 19 3.137 3.973 8.816 1.00 0.00 C ATOM 274 C ALA A 19 4.625 3.900 8.498 1.00 0.00 C ATOM 275 O ALA A 19 5.396 4.783 8.877 1.00 0.00 O ATOM 276 CB ALA A 19 2.863 3.529 10.243 1.00 0.00 C ATOM 0 H ALA A 19 1.990 2.310 8.276 1.00 0.00 H new ATOM 0 HA ALA A 19 2.824 5.012 8.716 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.444 4.141 10.932 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.802 3.644 10.462 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.146 2.483 10.359 1.00 0.00 H new ATOM 282 N GLN A 20 5.024 2.841 7.799 1.00 0.00 N ATOM 283 CA GLN A 20 6.423 2.665 7.419 1.00 0.00 C ATOM 284 C GLN A 20 6.888 3.759 6.448 1.00 0.00 C ATOM 285 O GLN A 20 7.943 4.364 6.652 1.00 0.00 O ATOM 286 CB GLN A 20 6.643 1.283 6.792 1.00 0.00 C ATOM 287 CG GLN A 20 8.047 1.076 6.246 1.00 0.00 C ATOM 288 CD GLN A 20 8.239 -0.286 5.608 1.00 0.00 C ATOM 289 OE1 GLN A 20 7.636 -1.275 6.020 1.00 0.00 O ATOM 290 NE2 GLN A 20 9.080 -0.342 4.588 1.00 0.00 N ATOM 0 H GLN A 20 4.403 2.095 7.485 1.00 0.00 H new ATOM 0 HA GLN A 20 7.019 2.744 8.328 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.437 0.517 7.540 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.924 1.141 5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 20 8.262 1.850 5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 20 8.767 1.197 7.055 1.00 0.00 H new ATOM 0 HE21 GLN A 20 9.561 0.502 4.277 1.00 0.00 H new ATOM 0 HE22 GLN A 20 9.247 -1.229 4.113 1.00 0.00 H new ATOM 299 N TYR A 21 6.107 4.032 5.405 1.00 0.00 N ATOM 300 CA TYR A 21 6.506 5.043 4.425 1.00 0.00 C ATOM 301 C TYR A 21 5.673 6.324 4.519 1.00 0.00 C ATOM 302 O TYR A 21 5.751 7.187 3.645 1.00 0.00 O ATOM 303 CB TYR A 21 6.509 4.485 2.992 1.00 0.00 C ATOM 304 CG TYR A 21 5.484 3.410 2.701 1.00 0.00 C ATOM 305 CD1 TYR A 21 4.132 3.706 2.612 1.00 0.00 C ATOM 306 CD2 TYR A 21 5.882 2.095 2.494 1.00 0.00 C ATOM 307 CE1 TYR A 21 3.204 2.721 2.330 1.00 0.00 C ATOM 308 CE2 TYR A 21 4.960 1.106 2.206 1.00 0.00 C ATOM 309 CZ TYR A 21 3.621 1.425 2.125 1.00 0.00 C ATOM 310 OH TYR A 21 2.697 0.447 1.835 1.00 0.00 O ATOM 0 H TYR A 21 5.213 3.579 5.217 1.00 0.00 H new ATOM 0 HA TYR A 21 7.531 5.316 4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.347 5.312 2.300 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.500 4.082 2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.799 4.722 2.765 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.930 1.841 2.559 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.154 2.968 2.271 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.287 0.089 2.045 1.00 0.00 H new ATOM 0 HH TYR A 21 3.139 -0.292 1.367 1.00 0.00 H new ATOM 320 N GLY A 22 4.890 6.453 5.580 1.00 0.00 N ATOM 321 CA GLY A 22 4.247 7.724 5.875 1.00 0.00 C ATOM 322 C GLY A 22 3.019 8.013 5.031 1.00 0.00 C ATOM 323 O GLY A 22 2.890 9.102 4.470 1.00 0.00 O ATOM 0 H GLY A 22 4.687 5.704 6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.962 7.738 6.927 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.970 8.526 5.730 1.00 0.00 H new ATOM 327 N VAL A 23 2.125 7.047 4.938 1.00 0.00 N ATOM 328 CA VAL A 23 0.838 7.251 4.289 1.00 0.00 C ATOM 329 C VAL A 23 -0.251 6.645 5.166 1.00 0.00 C ATOM 330 O VAL A 23 0.042 5.828 6.036 1.00 0.00 O ATOM 331 CB VAL A 23 0.802 6.624 2.871 1.00 0.00 C ATOM 332 CG1 VAL A 23 0.954 5.117 2.939 1.00 0.00 C ATOM 333 CG2 VAL A 23 -0.467 6.996 2.127 1.00 0.00 C ATOM 0 H VAL A 23 2.265 6.106 5.306 1.00 0.00 H new ATOM 0 HA VAL A 23 0.672 8.321 4.167 1.00 0.00 H new ATOM 0 HB VAL A 23 1.646 7.032 2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.925 4.703 1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.907 4.868 3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.139 4.695 3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.456 6.538 1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.333 6.638 2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.525 8.080 2.025 1.00 0.00 H new ATOM 343 N SER A 24 -1.488 7.057 4.976 1.00 0.00 N ATOM 344 CA SER A 24 -2.575 6.510 5.758 1.00 0.00 C ATOM 345 C SER A 24 -3.189 5.290 5.069 1.00 0.00 C ATOM 346 O SER A 24 -3.201 5.174 3.831 1.00 0.00 O ATOM 347 CB SER A 24 -3.634 7.580 6.019 1.00 0.00 C ATOM 348 OG SER A 24 -3.086 8.655 6.763 1.00 0.00 O ATOM 0 H SER A 24 -1.763 7.763 4.293 1.00 0.00 H new ATOM 0 HA SER A 24 -2.174 6.182 6.717 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.026 7.949 5.072 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.472 7.144 6.563 1.00 0.00 H new ATOM 0 HG SER A 24 -3.778 9.331 6.919 1.00 0.00 H new ATOM 354 N VAL A 25 -3.686 4.379 5.891 1.00 0.00 N ATOM 355 CA VAL A 25 -4.312 3.158 5.413 1.00 0.00 C ATOM 356 C VAL A 25 -5.502 3.480 4.517 1.00 0.00 C ATOM 357 O VAL A 25 -5.737 2.804 3.516 1.00 0.00 O ATOM 358 CB VAL A 25 -4.780 2.285 6.595 1.00 0.00 C ATOM 359 CG1 VAL A 25 -5.191 0.908 6.119 1.00 0.00 C ATOM 360 CG2 VAL A 25 -3.694 2.182 7.655 1.00 0.00 C ATOM 0 H VAL A 25 -3.666 4.466 6.907 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.570 2.606 4.836 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.650 2.765 7.043 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.517 0.311 6.971 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.010 0.999 5.405 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.343 0.421 5.638 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.047 1.562 8.479 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.802 1.733 7.219 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.454 3.178 8.028 1.00 0.00 H new ATOM 370 N ALA A 26 -6.227 4.540 4.862 1.00 0.00 N ATOM 371 CA ALA A 26 -7.427 4.919 4.131 1.00 0.00 C ATOM 372 C ALA A 26 -7.134 5.190 2.655 1.00 0.00 C ATOM 373 O ALA A 26 -7.813 4.656 1.779 1.00 0.00 O ATOM 374 CB ALA A 26 -8.062 6.144 4.768 1.00 0.00 C ATOM 0 H ALA A 26 -6.002 5.152 5.646 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.121 4.080 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.959 6.419 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.329 5.920 5.801 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.354 6.973 4.747 1.00 0.00 H new ATOM 380 N ASN A 27 -6.101 5.978 2.374 1.00 0.00 N ATOM 381 CA ASN A 27 -5.804 6.342 0.995 1.00 0.00 C ATOM 382 C ASN A 27 -5.165 5.211 0.222 1.00 0.00 C ATOM 383 O ASN A 27 -5.473 5.047 -0.960 1.00 0.00 O ATOM 384 CB ASN A 27 -4.994 7.652 0.842 1.00 0.00 C ATOM 385 CG ASN A 27 -4.053 7.998 1.980 1.00 0.00 C ATOM 386 OD1 ASN A 27 -4.257 7.621 3.127 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.024 8.768 1.662 1.00 0.00 N ATOM 0 H ASN A 27 -5.466 6.370 3.069 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.780 6.541 0.553 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.411 7.588 -0.077 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.697 8.476 0.717 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.369 9.067 2.384 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.887 9.062 0.695 1.00 0.00 H new ATOM 394 N LEU A 28 -4.315 4.398 0.845 1.00 0.00 N ATOM 395 CA LEU A 28 -3.753 3.285 0.090 1.00 0.00 C ATOM 396 C LEU A 28 -4.798 2.210 -0.187 1.00 0.00 C ATOM 397 O LEU A 28 -4.732 1.531 -1.210 1.00 0.00 O ATOM 398 CB LEU A 28 -2.434 2.721 0.653 1.00 0.00 C ATOM 399 CG LEU A 28 -2.354 2.370 2.136 1.00 0.00 C ATOM 400 CD1 LEU A 28 -3.134 1.102 2.448 1.00 0.00 C ATOM 401 CD2 LEU A 28 -0.888 2.200 2.510 1.00 0.00 C ATOM 0 H LEU A 28 -4.014 4.480 1.816 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.458 3.706 -0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.193 1.820 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.649 3.448 0.444 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.801 3.174 2.721 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.057 0.880 3.512 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.181 1.244 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.724 0.272 1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.809 1.948 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.451 1.400 1.913 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.353 3.130 2.317 1.00 0.00 H new ATOM 413 N ARG A 29 -5.763 2.056 0.707 1.00 0.00 N ATOM 414 CA ARG A 29 -6.905 1.187 0.443 1.00 0.00 C ATOM 415 C ARG A 29 -7.671 1.653 -0.800 1.00 0.00 C ATOM 416 O ARG A 29 -8.027 0.847 -1.661 1.00 0.00 O ATOM 417 CB ARG A 29 -7.855 1.174 1.639 1.00 0.00 C ATOM 418 CG ARG A 29 -7.412 0.288 2.791 1.00 0.00 C ATOM 419 CD ARG A 29 -8.118 0.696 4.074 1.00 0.00 C ATOM 420 NE ARG A 29 -8.029 -0.319 5.122 1.00 0.00 N ATOM 421 CZ ARG A 29 -8.514 -0.150 6.355 1.00 0.00 C ATOM 422 NH1 ARG A 29 -9.146 0.975 6.678 1.00 0.00 N ATOM 423 NH2 ARG A 29 -8.389 -1.114 7.257 1.00 0.00 N ATOM 0 H ARG A 29 -5.781 2.517 1.617 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.522 0.181 0.270 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.970 2.194 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.838 0.844 1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.633 -0.755 2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.333 0.364 2.922 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.685 1.627 4.440 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.167 0.896 3.857 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.572 -1.204 4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.262 1.713 5.983 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.515 1.100 7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.922 -1.986 7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.760 -0.983 8.198 1.00 0.00 H new ATOM 437 N SER A 30 -7.901 2.961 -0.893 1.00 0.00 N ATOM 438 CA SER A 30 -8.775 3.522 -1.917 1.00 0.00 C ATOM 439 C SER A 30 -8.195 3.437 -3.338 1.00 0.00 C ATOM 440 O SER A 30 -8.915 3.072 -4.268 1.00 0.00 O ATOM 441 CB SER A 30 -9.118 4.967 -1.565 1.00 0.00 C ATOM 442 OG SER A 30 -9.809 5.026 -0.327 1.00 0.00 O ATOM 0 H SER A 30 -7.491 3.654 -0.267 1.00 0.00 H new ATOM 0 HA SER A 30 -9.679 2.913 -1.927 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.205 5.560 -1.507 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.733 5.403 -2.352 1.00 0.00 H new ATOM 0 HG SER A 30 -9.173 4.904 0.409 1.00 0.00 H new ATOM 448 N TRP A 31 -6.913 3.753 -3.528 1.00 0.00 N ATOM 449 CA TRP A 31 -6.342 3.713 -4.879 1.00 0.00 C ATOM 450 C TRP A 31 -5.935 2.297 -5.273 1.00 0.00 C ATOM 451 O TRP A 31 -5.499 2.057 -6.399 1.00 0.00 O ATOM 452 CB TRP A 31 -5.158 4.684 -5.053 1.00 0.00 C ATOM 453 CG TRP A 31 -4.131 4.630 -3.965 1.00 0.00 C ATOM 454 CD1 TRP A 31 -3.540 3.516 -3.459 1.00 0.00 C ATOM 455 CD2 TRP A 31 -3.549 5.741 -3.267 1.00 0.00 C ATOM 456 NE1 TRP A 31 -2.647 3.862 -2.483 1.00 0.00 N ATOM 457 CE2 TRP A 31 -2.632 5.215 -2.345 1.00 0.00 C ATOM 458 CE3 TRP A 31 -3.717 7.126 -3.323 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -1.888 6.013 -1.487 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -2.973 7.920 -2.469 1.00 0.00 C ATOM 461 CH2 TRP A 31 -2.070 7.359 -1.563 1.00 0.00 C ATOM 0 H TRP A 31 -6.266 4.031 -2.790 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.133 4.045 -5.552 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.670 4.471 -6.004 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.547 5.700 -5.115 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.745 2.506 -3.780 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.081 3.208 -1.943 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.414 7.569 -4.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.190 5.581 -0.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -3.092 8.993 -2.503 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.505 8.007 -0.910 1.00 0.00 H new ATOM 472 N ASN A 32 -6.070 1.359 -4.345 1.00 0.00 N ATOM 473 CA ASN A 32 -5.831 -0.045 -4.657 1.00 0.00 C ATOM 474 C ASN A 32 -7.143 -0.774 -4.887 1.00 0.00 C ATOM 475 O ASN A 32 -7.157 -1.895 -5.395 1.00 0.00 O ATOM 476 CB ASN A 32 -5.036 -0.747 -3.552 1.00 0.00 C ATOM 477 CG ASN A 32 -3.549 -0.544 -3.690 1.00 0.00 C ATOM 478 OD1 ASN A 32 -2.884 -1.267 -4.427 1.00 0.00 O ATOM 479 ND2 ASN A 32 -3.012 0.417 -2.962 1.00 0.00 N ATOM 0 H ASN A 32 -6.341 1.541 -3.379 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.238 -0.074 -5.571 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.362 -0.373 -2.581 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.257 -1.814 -3.573 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.006 0.583 -2.998 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.603 0.994 -2.363 1.00 0.00 H new ATOM 561 N ILE A 39 -3.639 -8.125 2.313 1.00 0.00 N ATOM 562 CA ILE A 39 -2.303 -7.719 1.915 1.00 0.00 C ATOM 563 C ILE A 39 -1.322 -8.859 2.149 1.00 0.00 C ATOM 564 O ILE A 39 -1.169 -9.350 3.268 1.00 0.00 O ATOM 565 CB ILE A 39 -1.856 -6.422 2.646 1.00 0.00 C ATOM 566 CG1 ILE A 39 -2.409 -5.198 1.908 1.00 0.00 C ATOM 567 CG2 ILE A 39 -0.341 -6.327 2.782 1.00 0.00 C ATOM 568 CD1 ILE A 39 -1.783 -3.892 2.339 1.00 0.00 C ATOM 0 HA ILE A 39 -2.317 -7.489 0.850 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.261 -6.453 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.252 -5.329 0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.486 -5.144 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.079 -5.404 3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.027 -7.180 3.353 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.114 -6.330 1.792 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.225 -3.072 1.773 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.962 -3.736 3.403 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.710 -3.924 2.153 1.00 0.00 H new ATOM 580 N PHE A 40 -0.691 -9.292 1.069 1.00 0.00 N ATOM 581 CA PHE A 40 0.208 -10.434 1.101 1.00 0.00 C ATOM 582 C PHE A 40 1.489 -10.123 0.338 1.00 0.00 C ATOM 583 O PHE A 40 1.491 -9.288 -0.569 1.00 0.00 O ATOM 584 CB PHE A 40 -0.488 -11.671 0.515 1.00 0.00 C ATOM 585 CG PHE A 40 -1.212 -11.411 -0.781 1.00 0.00 C ATOM 586 CD1 PHE A 40 -0.548 -11.487 -1.993 1.00 0.00 C ATOM 587 CD2 PHE A 40 -2.561 -11.085 -0.783 1.00 0.00 C ATOM 588 CE1 PHE A 40 -1.211 -11.245 -3.181 1.00 0.00 C ATOM 589 CE2 PHE A 40 -3.230 -10.841 -1.968 1.00 0.00 C ATOM 590 CZ PHE A 40 -2.553 -10.921 -3.168 1.00 0.00 C ATOM 0 H PHE A 40 -0.787 -8.863 0.149 1.00 0.00 H new ATOM 0 HA PHE A 40 0.472 -10.645 2.137 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.256 -12.451 0.353 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.199 -12.055 1.246 1.00 0.00 H new ATOM 0 HD1 PHE A 40 0.502 -11.739 -2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -3.095 -11.021 0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.680 -11.309 -4.119 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -4.280 -10.588 -1.955 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.072 -10.730 -4.096 1.00 0.00 H new ATOM 600 N VAL A 41 2.561 -10.811 0.698 1.00 0.00 N ATOM 601 CA VAL A 41 3.886 -10.530 0.159 1.00 0.00 C ATOM 602 C VAL A 41 3.933 -10.769 -1.347 1.00 0.00 C ATOM 603 O VAL A 41 3.462 -11.795 -1.837 1.00 0.00 O ATOM 604 CB VAL A 41 4.959 -11.396 0.855 1.00 0.00 C ATOM 605 CG1 VAL A 41 6.353 -11.029 0.373 1.00 0.00 C ATOM 606 CG2 VAL A 41 4.859 -11.255 2.368 1.00 0.00 C ATOM 0 H VAL A 41 2.539 -11.578 1.370 1.00 0.00 H new ATOM 0 HA VAL A 41 4.098 -9.478 0.352 1.00 0.00 H new ATOM 0 HB VAL A 41 4.776 -12.438 0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.089 -11.654 0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.420 -11.189 -0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.551 -9.981 0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.622 -11.872 2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.010 -10.212 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.873 -11.580 2.699 1.00 0.00 H new ATOM 616 N GLY A 42 4.488 -9.811 -2.079 1.00 0.00 N ATOM 617 CA GLY A 42 4.598 -9.952 -3.516 1.00 0.00 C ATOM 618 C GLY A 42 3.573 -9.123 -4.257 1.00 0.00 C ATOM 619 O GLY A 42 3.744 -8.820 -5.440 1.00 0.00 O ATOM 0 H GLY A 42 4.863 -8.940 -1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.598 -9.655 -3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.477 -11.001 -3.786 1.00 0.00 H new ATOM 623 N GLN A 43 2.504 -8.761 -3.565 1.00 0.00 N ATOM 624 CA GLN A 43 1.455 -7.936 -4.147 1.00 0.00 C ATOM 625 C GLN A 43 1.944 -6.508 -4.342 1.00 0.00 C ATOM 626 O GLN A 43 2.452 -5.892 -3.410 1.00 0.00 O ATOM 627 CB GLN A 43 0.215 -7.947 -3.242 1.00 0.00 C ATOM 628 CG GLN A 43 -0.814 -6.878 -3.583 1.00 0.00 C ATOM 629 CD GLN A 43 -2.063 -6.980 -2.729 1.00 0.00 C ATOM 630 OE1 GLN A 43 -3.021 -7.666 -3.086 1.00 0.00 O ATOM 631 NE2 GLN A 43 -2.065 -6.293 -1.595 1.00 0.00 N ATOM 0 H GLN A 43 2.339 -9.027 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 43 1.190 -8.348 -5.121 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -0.260 -8.926 -3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 43 0.532 -7.814 -2.208 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.367 -5.893 -3.451 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -1.089 -6.965 -4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.251 -5.736 -1.335 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.881 -6.321 -0.983 1.00 0.00 H new ATOM 640 N LYS A 44 1.803 -5.992 -5.552 1.00 0.00 N ATOM 641 CA LYS A 44 2.072 -4.586 -5.801 1.00 0.00 C ATOM 642 C LYS A 44 0.871 -3.757 -5.408 1.00 0.00 C ATOM 643 O LYS A 44 -0.161 -3.782 -6.082 1.00 0.00 O ATOM 644 CB LYS A 44 2.402 -4.324 -7.270 1.00 0.00 C ATOM 645 CG LYS A 44 3.775 -4.805 -7.690 1.00 0.00 C ATOM 646 CD LYS A 44 4.061 -4.472 -9.146 1.00 0.00 C ATOM 647 CE LYS A 44 3.005 -5.049 -10.083 1.00 0.00 C ATOM 648 NZ LYS A 44 2.860 -6.522 -9.933 1.00 0.00 N ATOM 0 H LYS A 44 1.506 -6.521 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 44 2.937 -4.305 -5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.652 -4.812 -7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.329 -3.254 -7.462 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.533 -4.346 -7.055 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.845 -5.883 -7.542 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.102 -3.390 -9.269 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.041 -4.861 -9.421 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.046 -4.570 -9.885 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.271 -4.816 -11.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.220 -6.885 -10.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.791 -6.974 -10.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.467 -6.738 -8.995 1.00 0.00 H new ATOM 662 N LEU A 45 0.990 -3.040 -4.314 1.00 0.00 N ATOM 663 CA LEU A 45 -0.064 -2.142 -3.912 1.00 0.00 C ATOM 664 C LEU A 45 0.362 -0.707 -4.196 1.00 0.00 C ATOM 665 O LEU A 45 1.505 -0.329 -3.937 1.00 0.00 O ATOM 666 CB LEU A 45 -0.447 -2.371 -2.432 1.00 0.00 C ATOM 667 CG LEU A 45 0.590 -1.999 -1.367 1.00 0.00 C ATOM 668 CD1 LEU A 45 0.552 -0.512 -1.050 1.00 0.00 C ATOM 669 CD2 LEU A 45 0.336 -2.803 -0.113 1.00 0.00 C ATOM 0 H LEU A 45 1.799 -3.061 -3.693 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.964 -2.344 -4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.356 -1.805 -2.228 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.693 -3.425 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 45 1.581 -2.230 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.300 -0.283 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.766 0.058 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.437 -0.245 -0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.074 -2.538 0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.664 -2.585 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.415 -3.866 -0.340 1.00 0.00 H new ATOM 681 N ILE A 46 -0.537 0.067 -4.781 1.00 0.00 N ATOM 682 CA ILE A 46 -0.255 1.461 -5.082 1.00 0.00 C ATOM 683 C ILE A 46 -0.001 2.219 -3.788 1.00 0.00 C ATOM 684 O ILE A 46 -0.695 2.022 -2.789 1.00 0.00 O ATOM 685 CB ILE A 46 -1.409 2.172 -5.857 1.00 0.00 C ATOM 686 CG1 ILE A 46 -1.602 1.611 -7.274 1.00 0.00 C ATOM 687 CG2 ILE A 46 -1.139 3.671 -5.958 1.00 0.00 C ATOM 688 CD1 ILE A 46 -2.070 0.174 -7.336 1.00 0.00 C ATOM 0 H ILE A 46 -1.468 -0.246 -5.057 1.00 0.00 H new ATOM 0 HA ILE A 46 0.624 1.467 -5.726 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.321 1.986 -5.289 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.324 2.235 -7.800 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.658 1.693 -7.812 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.953 4.152 -6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.070 4.096 -4.957 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.201 3.837 -6.488 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.176 -0.129 -8.378 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.340 -0.468 -6.844 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.032 0.082 -6.831 1.00 0.00 H new ATOM 700 N VAL A 47 1.011 3.051 -3.807 1.00 0.00 N ATOM 701 CA VAL A 47 1.278 3.958 -2.727 1.00 0.00 C ATOM 702 C VAL A 47 1.846 5.246 -3.305 1.00 0.00 C ATOM 703 O VAL A 47 2.767 5.239 -4.121 1.00 0.00 O ATOM 704 CB VAL A 47 2.233 3.358 -1.666 1.00 0.00 C ATOM 705 CG1 VAL A 47 3.551 2.915 -2.287 1.00 0.00 C ATOM 706 CG2 VAL A 47 2.468 4.356 -0.543 1.00 0.00 C ATOM 0 H VAL A 47 1.675 3.115 -4.579 1.00 0.00 H new ATOM 0 HA VAL A 47 0.342 4.159 -2.206 1.00 0.00 H new ATOM 0 HB VAL A 47 1.758 2.471 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.196 2.499 -1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.359 2.156 -3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.043 3.772 -2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.141 3.921 0.196 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.914 5.263 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.518 4.600 -0.068 1.00 0.00 H new ATOM 716 N LYS A 48 1.225 6.337 -2.962 1.00 0.00 N ATOM 717 CA LYS A 48 1.716 7.640 -3.362 1.00 0.00 C ATOM 718 C LYS A 48 1.423 8.686 -2.297 1.00 0.00 C ATOM 719 O LYS A 48 0.270 8.974 -1.992 1.00 0.00 O ATOM 720 CB LYS A 48 1.114 8.054 -4.709 1.00 0.00 C ATOM 721 CG LYS A 48 -0.401 7.899 -4.781 1.00 0.00 C ATOM 722 CD LYS A 48 -1.003 8.732 -5.902 1.00 0.00 C ATOM 723 CE LYS A 48 -2.496 8.492 -6.042 1.00 0.00 C ATOM 724 NZ LYS A 48 -3.138 9.435 -6.997 1.00 0.00 N ATOM 0 H LYS A 48 0.372 6.358 -2.403 1.00 0.00 H new ATOM 0 HA LYS A 48 2.798 7.572 -3.476 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.373 9.094 -4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.569 7.456 -5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.652 6.849 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.842 8.197 -3.830 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.821 9.789 -5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.506 8.491 -6.842 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.666 7.469 -6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.970 8.591 -5.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.156 9.229 -7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.001 10.411 -6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.707 9.324 -7.937 1.00 0.00 H new