USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 316 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 32 SER OG : rot -153:sc= -0.0132 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.0152 X(o=0.0021,f=-0.11) USER MOD Single : A 1 VAL N :NH3+ 144:sc= -0.0661 (180deg=-0.593) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.381 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.887! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.105 USER MOD Single : A 11 GLN : amide:sc= -1.1 K(o=-1.1,f=-8.2!) USER MOD Single : A 12 ASN : amide:sc= -1 K(o=-1,f=-2.2) USER MOD Single : A 19 SER OG : rot 59:sc= 0.785! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -6.39! C(o=-6.4!,f=-7.6!) USER MOD Single : A 27 LYS NZ :NH3+ 142:sc= -2.77! (180deg=-4.03!) USER MOD Single : A 36 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.202) USER MOD Single : A 37 ASN : amide:sc= -0.557 K(o=-0.56,f=-3!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.387 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.330 5.816 -4.855 1.00 0.00 N ATOM 2 CA VAL A 1 -14.863 5.965 -3.447 1.00 0.00 C ATOM 3 C VAL A 1 -13.361 5.682 -3.373 1.00 0.00 C ATOM 4 O VAL A 1 -12.892 4.667 -3.846 1.00 0.00 O ATOM 5 CB VAL A 1 -15.606 4.988 -2.526 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.412 3.555 -3.040 1.00 0.00 C ATOM 7 CG2 VAL A 1 -15.044 5.104 -1.099 1.00 0.00 C ATOM 0 H1 VAL A 1 -16.286 5.408 -4.862 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.348 6.748 -5.315 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.681 5.188 -5.371 1.00 0.00 H new ATOM 0 HA VAL A 1 -15.067 6.985 -3.120 1.00 0.00 H new ATOM 0 HB VAL A 1 -16.669 5.229 -2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.939 2.860 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.809 3.474 -4.052 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.350 3.312 -3.047 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -15.571 4.411 -0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -13.981 4.861 -1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.181 6.122 -0.736 1.00 0.00 H new ATOM 19 N VAL A 2 -12.638 6.591 -2.783 1.00 0.00 N ATOM 20 CA VAL A 2 -11.175 6.394 -2.659 1.00 0.00 C ATOM 21 C VAL A 2 -10.837 5.793 -1.296 1.00 0.00 C ATOM 22 O VAL A 2 -11.621 5.868 -0.371 1.00 0.00 O ATOM 23 CB VAL A 2 -10.498 7.756 -2.781 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.084 7.576 -3.334 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.306 8.643 -3.735 1.00 0.00 C ATOM 0 H VAL A 2 -12.998 7.458 -2.384 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.829 5.717 -3.440 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.448 8.225 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.601 8.549 -3.421 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.507 6.943 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.135 7.107 -4.317 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.824 9.616 -3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.354 8.172 -4.717 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.315 8.772 -3.344 1.00 0.00 H new ATOM 35 N TYR A 3 -9.680 5.211 -1.198 1.00 0.00 N ATOM 36 CA TYR A 3 -9.269 4.628 0.107 1.00 0.00 C ATOM 37 C TYR A 3 -8.519 5.685 0.917 1.00 0.00 C ATOM 38 O TYR A 3 -8.569 6.859 0.603 1.00 0.00 O ATOM 39 CB TYR A 3 -8.351 3.415 -0.141 1.00 0.00 C ATOM 40 CG TYR A 3 -9.184 2.135 -0.177 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.921 1.808 -1.295 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.195 1.282 0.906 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.662 0.644 -1.328 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.935 0.119 0.873 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.676 -0.210 -0.245 1.00 0.00 C ATOM 46 OH TYR A 3 -11.420 -1.373 -0.277 1.00 0.00 O ATOM 0 H TYR A 3 -9.005 5.113 -1.956 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.151 4.305 0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.816 3.538 -1.083 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.600 3.349 0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.919 2.467 -2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.620 1.527 1.787 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.236 0.400 -2.210 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.935 -0.540 1.729 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.312 -1.854 0.570 1.00 0.00 H new ATOM 56 N THR A 4 -7.843 5.244 1.934 1.00 0.00 N ATOM 57 CA THR A 4 -7.057 6.181 2.776 1.00 0.00 C ATOM 58 C THR A 4 -5.584 5.806 2.657 1.00 0.00 C ATOM 59 O THR A 4 -5.235 4.913 1.910 1.00 0.00 O ATOM 60 CB THR A 4 -7.539 6.052 4.227 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.393 6.250 5.038 1.00 0.00 O ATOM 62 CG2 THR A 4 -7.994 4.629 4.527 1.00 0.00 C ATOM 0 H THR A 4 -7.800 4.266 2.221 1.00 0.00 H new ATOM 0 HA THR A 4 -7.189 7.214 2.453 1.00 0.00 H new ATOM 0 HB THR A 4 -8.354 6.754 4.402 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.645 6.179 5.983 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.331 4.565 5.562 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.815 4.361 3.861 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.163 3.941 4.373 1.00 0.00 H new ATOM 70 N ASP A 5 -4.747 6.473 3.375 1.00 0.00 N ATOM 71 CA ASP A 5 -3.319 6.146 3.273 1.00 0.00 C ATOM 72 C ASP A 5 -2.999 4.904 4.093 1.00 0.00 C ATOM 73 O ASP A 5 -3.698 4.566 5.027 1.00 0.00 O ATOM 74 CB ASP A 5 -2.510 7.307 3.825 1.00 0.00 C ATOM 75 CG ASP A 5 -3.264 8.620 3.593 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.281 8.785 4.245 1.00 0.00 O ATOM 77 OD2 ASP A 5 -2.774 9.387 2.781 1.00 0.00 O ATOM 0 H ASP A 5 -4.987 7.224 4.022 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.072 5.962 2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.330 7.163 4.890 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.535 7.346 3.340 1.00 0.00 H new ATOM 82 N CYS A 6 -1.948 4.253 3.722 1.00 0.00 N ATOM 83 CA CYS A 6 -1.507 3.089 4.482 1.00 0.00 C ATOM 84 C CYS A 6 -0.948 3.533 5.819 1.00 0.00 C ATOM 85 O CYS A 6 -0.449 4.635 5.947 1.00 0.00 O ATOM 86 CB CYS A 6 -0.373 2.442 3.703 1.00 0.00 C ATOM 87 SG CYS A 6 -0.292 2.744 1.926 1.00 0.00 S ATOM 0 H CYS A 6 -1.373 4.487 2.913 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.342 2.405 4.638 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.567 2.775 4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.433 1.365 3.857 1.00 0.00 H new ATOM 92 N THR A 7 -1.045 2.669 6.785 1.00 0.00 N ATOM 93 CA THR A 7 -0.502 3.001 8.127 1.00 0.00 C ATOM 94 C THR A 7 0.564 2.005 8.482 1.00 0.00 C ATOM 95 O THR A 7 1.130 2.029 9.555 1.00 0.00 O ATOM 96 CB THR A 7 -1.630 2.951 9.160 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.199 1.657 9.017 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.758 3.920 8.797 1.00 0.00 C ATOM 0 H THR A 7 -1.476 1.748 6.704 1.00 0.00 H new ATOM 0 HA THR A 7 -0.074 4.003 8.118 1.00 0.00 H new ATOM 0 HB THR A 7 -1.239 3.190 10.149 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.935 1.551 9.655 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.544 3.861 9.550 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.366 4.937 8.760 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.168 3.653 7.823 1.00 0.00 H new ATOM 106 N GLU A 8 0.829 1.170 7.544 1.00 0.00 N ATOM 107 CA GLU A 8 1.848 0.105 7.751 1.00 0.00 C ATOM 108 C GLU A 8 2.318 -0.469 6.427 1.00 0.00 C ATOM 109 O GLU A 8 1.728 -0.236 5.391 1.00 0.00 O ATOM 110 CB GLU A 8 1.227 -1.044 8.571 1.00 0.00 C ATOM 111 CG GLU A 8 0.980 -0.603 10.016 1.00 0.00 C ATOM 112 CD GLU A 8 0.781 -1.845 10.889 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.788 -2.470 11.178 1.00 0.00 O ATOM 114 OE2 GLU A 8 -0.367 -2.097 11.217 1.00 0.00 O ATOM 0 H GLU A 8 0.384 1.169 6.626 1.00 0.00 H new ATOM 0 HA GLU A 8 2.695 0.549 8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.288 -1.357 8.115 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.891 -1.908 8.557 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.824 -0.018 10.381 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.101 0.039 10.069 1.00 0.00 H new ATOM 121 N SER A 9 3.381 -1.216 6.497 1.00 0.00 N ATOM 122 CA SER A 9 3.898 -1.870 5.294 1.00 0.00 C ATOM 123 C SER A 9 3.064 -3.117 5.013 1.00 0.00 C ATOM 124 O SER A 9 2.450 -3.663 5.909 1.00 0.00 O ATOM 125 CB SER A 9 5.338 -2.278 5.582 1.00 0.00 C ATOM 126 OG SER A 9 5.726 -1.440 6.661 1.00 0.00 O ATOM 0 H SER A 9 3.910 -1.396 7.350 1.00 0.00 H new ATOM 0 HA SER A 9 3.851 -1.205 4.432 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.408 -3.332 5.851 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.977 -2.128 4.711 1.00 0.00 H new ATOM 0 HG SER A 9 6.651 -1.640 6.914 1.00 0.00 H new ATOM 132 N GLY A 10 3.053 -3.545 3.792 1.00 0.00 N ATOM 133 CA GLY A 10 2.260 -4.780 3.466 1.00 0.00 C ATOM 134 C GLY A 10 0.806 -4.456 3.053 1.00 0.00 C ATOM 135 O GLY A 10 0.115 -5.305 2.526 1.00 0.00 O ATOM 0 H GLY A 10 3.544 -3.113 3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.752 -5.321 2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.250 -5.441 4.333 1.00 0.00 H new ATOM 139 N GLN A 11 0.369 -3.248 3.301 1.00 0.00 N ATOM 140 CA GLN A 11 -1.050 -2.896 2.949 1.00 0.00 C ATOM 141 C GLN A 11 -1.295 -3.037 1.445 1.00 0.00 C ATOM 142 O GLN A 11 -0.527 -3.667 0.747 1.00 0.00 O ATOM 143 CB GLN A 11 -1.325 -1.459 3.381 1.00 0.00 C ATOM 144 CG GLN A 11 -1.227 -1.378 4.905 1.00 0.00 C ATOM 145 CD GLN A 11 -2.537 -1.853 5.532 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.551 -1.969 4.875 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.556 -2.136 6.804 1.00 0.00 N ATOM 0 H GLN A 11 0.917 -2.499 3.724 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.721 -3.581 3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.606 -0.782 2.920 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.315 -1.148 3.049 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.399 -1.993 5.259 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.017 -0.353 5.211 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.707 -2.040 7.361 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.420 -2.453 7.243 1.00 0.00 H new ATOM 156 N ASN A 12 -2.382 -2.466 0.971 1.00 0.00 N ATOM 157 CA ASN A 12 -2.661 -2.574 -0.499 1.00 0.00 C ATOM 158 C ASN A 12 -3.637 -1.525 -1.006 1.00 0.00 C ATOM 159 O ASN A 12 -3.274 -0.672 -1.792 1.00 0.00 O ATOM 160 CB ASN A 12 -3.237 -3.958 -0.784 1.00 0.00 C ATOM 161 CG ASN A 12 -2.119 -4.880 -1.282 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.332 -4.514 -2.129 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.019 -6.082 -0.780 1.00 0.00 N ATOM 0 H ASN A 12 -3.068 -1.946 1.519 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.717 -2.410 -1.019 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.688 -4.370 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.027 -3.889 -1.532 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.281 -6.709 -1.101 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.679 -6.394 -0.067 1.00 0.00 H new ATOM 170 N LEU A 13 -4.847 -1.618 -0.577 1.00 0.00 N ATOM 171 CA LEU A 13 -5.865 -0.651 -1.056 1.00 0.00 C ATOM 172 C LEU A 13 -5.676 0.685 -0.374 1.00 0.00 C ATOM 173 O LEU A 13 -6.628 1.328 0.014 1.00 0.00 O ATOM 174 CB LEU A 13 -7.253 -1.193 -0.734 1.00 0.00 C ATOM 175 CG LEU A 13 -7.454 -2.503 -1.506 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.740 -3.198 -1.036 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.564 -2.216 -3.010 1.00 0.00 C ATOM 0 H LEU A 13 -5.183 -2.318 0.084 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.757 -0.516 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.353 -1.365 0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.017 -0.468 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.598 -3.151 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.875 -4.127 -1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.666 -3.418 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.593 -2.543 -1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.707 -3.152 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.414 -1.558 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.650 -1.733 -3.356 1.00 0.00 H new ATOM 189 N CYS A 14 -4.444 1.066 -0.240 1.00 0.00 N ATOM 190 CA CYS A 14 -4.129 2.368 0.383 1.00 0.00 C ATOM 191 C CYS A 14 -3.376 3.211 -0.593 1.00 0.00 C ATOM 192 O CYS A 14 -3.295 2.887 -1.751 1.00 0.00 O ATOM 193 CB CYS A 14 -3.199 2.138 1.546 1.00 0.00 C ATOM 194 SG CYS A 14 -1.592 1.415 1.169 1.00 0.00 S ATOM 0 H CYS A 14 -3.634 0.524 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.057 2.848 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.034 3.094 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.704 1.490 2.262 1.00 0.00 H new ATOM 199 N LEU A 15 -2.793 4.252 -0.093 1.00 0.00 N ATOM 200 CA LEU A 15 -1.994 5.120 -0.972 1.00 0.00 C ATOM 201 C LEU A 15 -0.554 4.751 -0.858 1.00 0.00 C ATOM 202 O LEU A 15 0.120 5.091 0.097 1.00 0.00 O ATOM 203 CB LEU A 15 -2.215 6.559 -0.595 1.00 0.00 C ATOM 204 CG LEU A 15 -3.714 6.788 -0.559 1.00 0.00 C ATOM 205 CD1 LEU A 15 -3.991 8.231 -0.221 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.322 6.456 -1.918 1.00 0.00 C ATOM 0 H LEU A 15 -2.837 4.537 0.885 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.303 4.986 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.769 6.775 0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.742 7.223 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.159 6.143 0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.068 8.398 -0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.563 8.465 0.754 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.542 8.875 -0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.399 6.623 -1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.879 7.096 -2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.124 5.412 -2.160 1.00 0.00 H new ATOM 218 N CYS A 16 -0.109 4.058 -1.839 1.00 0.00 N ATOM 219 CA CYS A 16 1.291 3.556 -1.791 1.00 0.00 C ATOM 220 C CYS A 16 2.234 4.493 -2.524 1.00 0.00 C ATOM 221 O CYS A 16 3.366 4.670 -2.119 1.00 0.00 O ATOM 222 CB CYS A 16 1.329 2.191 -2.451 1.00 0.00 C ATOM 223 SG CYS A 16 2.329 0.913 -1.668 1.00 0.00 S ATOM 0 H CYS A 16 -0.639 3.810 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 16 1.613 3.496 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.306 1.822 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.689 2.321 -3.471 1.00 0.00 H new ATOM 228 N GLU A 17 1.749 5.073 -3.583 1.00 0.00 N ATOM 229 CA GLU A 17 2.606 5.993 -4.376 1.00 0.00 C ATOM 230 C GLU A 17 2.067 7.421 -4.297 1.00 0.00 C ATOM 231 O GLU A 17 1.258 7.826 -5.109 1.00 0.00 O ATOM 232 CB GLU A 17 2.595 5.527 -5.833 1.00 0.00 C ATOM 233 CG GLU A 17 3.738 6.202 -6.587 1.00 0.00 C ATOM 234 CD GLU A 17 3.510 6.043 -8.091 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.930 5.030 -8.445 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.922 6.946 -8.799 1.00 0.00 O ATOM 0 H GLU A 17 0.799 4.950 -3.933 1.00 0.00 H new ATOM 0 HA GLU A 17 3.621 5.981 -3.978 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.702 4.443 -5.881 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.641 5.774 -6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.789 7.259 -6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.691 5.756 -6.302 1.00 0.00 H new ATOM 243 N GLY A 18 2.523 8.149 -3.318 1.00 0.00 N ATOM 244 CA GLY A 18 2.061 9.556 -3.174 1.00 0.00 C ATOM 245 C GLY A 18 0.624 9.597 -2.643 1.00 0.00 C ATOM 246 O GLY A 18 0.403 9.609 -1.447 1.00 0.00 O ATOM 0 H GLY A 18 3.191 7.833 -2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.722 10.094 -2.494 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.114 10.063 -4.138 1.00 0.00 H new ATOM 250 N SER A 19 -0.323 9.617 -3.550 1.00 0.00 N ATOM 251 CA SER A 19 -1.745 9.683 -3.132 1.00 0.00 C ATOM 252 C SER A 19 -2.593 8.764 -3.968 1.00 0.00 C ATOM 253 O SER A 19 -3.800 8.718 -3.851 1.00 0.00 O ATOM 254 CB SER A 19 -2.204 11.098 -3.331 1.00 0.00 C ATOM 255 OG SER A 19 -3.322 10.999 -4.203 1.00 0.00 O ATOM 0 H SER A 19 -0.166 9.590 -4.558 1.00 0.00 H new ATOM 0 HA SER A 19 -1.840 9.375 -2.091 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.481 11.561 -2.384 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.416 11.712 -3.767 1.00 0.00 H new ATOM 0 HG SER A 19 -4.010 10.436 -3.791 1.00 0.00 H new ATOM 261 N ASN A 20 -1.934 8.065 -4.785 1.00 0.00 N ATOM 262 CA ASN A 20 -2.637 7.110 -5.693 1.00 0.00 C ATOM 263 C ASN A 20 -2.878 5.766 -5.000 1.00 0.00 C ATOM 264 O ASN A 20 -2.012 5.251 -4.288 1.00 0.00 O ATOM 265 CB ASN A 20 -1.785 6.879 -6.928 1.00 0.00 C ATOM 266 CG ASN A 20 -2.492 7.462 -8.150 1.00 0.00 C ATOM 267 OD1 ASN A 20 -3.106 6.751 -8.921 1.00 0.00 O ATOM 268 ND2 ASN A 20 -2.439 8.748 -8.362 1.00 0.00 N ATOM 0 H ASN A 20 -0.920 8.093 -4.887 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.601 7.540 -5.965 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.808 7.347 -6.802 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.612 5.812 -7.069 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.911 9.151 -9.171 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.925 9.350 -7.719 1.00 0.00 H new ATOM 275 N VAL A 21 -4.051 5.213 -5.218 1.00 0.00 N ATOM 276 CA VAL A 21 -4.349 3.911 -4.604 1.00 0.00 C ATOM 277 C VAL A 21 -3.667 2.818 -5.364 1.00 0.00 C ATOM 278 O VAL A 21 -3.616 2.825 -6.578 1.00 0.00 O ATOM 279 CB VAL A 21 -5.858 3.629 -4.598 1.00 0.00 C ATOM 280 CG1 VAL A 21 -6.111 2.101 -4.626 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.488 4.178 -3.335 1.00 0.00 C ATOM 0 H VAL A 21 -4.795 5.613 -5.789 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.987 3.943 -3.576 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.294 4.105 -5.476 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.184 1.910 -4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.670 1.676 -5.528 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.657 1.641 -3.748 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.558 3.972 -3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.033 3.703 -2.466 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.327 5.255 -3.286 1.00 0.00 H new ATOM 291 N CYS A 22 -3.154 1.900 -4.637 1.00 0.00 N ATOM 292 CA CYS A 22 -2.532 0.725 -5.303 1.00 0.00 C ATOM 293 C CYS A 22 -3.633 -0.270 -5.714 1.00 0.00 C ATOM 294 O CYS A 22 -4.617 0.131 -6.278 1.00 0.00 O ATOM 295 CB CYS A 22 -1.465 0.158 -4.382 1.00 0.00 C ATOM 296 SG CYS A 22 0.217 0.596 -4.839 1.00 0.00 S ATOM 0 H CYS A 22 -3.130 1.897 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.025 0.995 -6.229 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.656 0.507 -3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.554 -0.928 -4.368 1.00 0.00 H new ATOM 301 N GLY A 23 -3.457 -1.509 -5.489 1.00 0.00 N ATOM 302 CA GLY A 23 -4.533 -2.439 -5.878 1.00 0.00 C ATOM 303 C GLY A 23 -4.246 -3.843 -5.383 1.00 0.00 C ATOM 304 O GLY A 23 -3.390 -4.524 -5.900 1.00 0.00 O ATOM 0 H GLY A 23 -2.632 -1.928 -5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.482 -2.093 -5.469 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.637 -2.447 -6.963 1.00 0.00 H new ATOM 308 N GLN A 24 -4.982 -4.232 -4.388 1.00 0.00 N ATOM 309 CA GLN A 24 -4.825 -5.608 -3.819 1.00 0.00 C ATOM 310 C GLN A 24 -4.472 -6.601 -4.919 1.00 0.00 C ATOM 311 O GLN A 24 -5.094 -6.644 -5.963 1.00 0.00 O ATOM 312 CB GLN A 24 -6.136 -6.026 -3.151 1.00 0.00 C ATOM 313 CG GLN A 24 -5.865 -7.222 -2.239 1.00 0.00 C ATOM 314 CD GLN A 24 -7.060 -8.176 -2.283 1.00 0.00 C ATOM 315 OE1 GLN A 24 -6.972 -9.273 -2.796 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.194 -7.794 -1.764 1.00 0.00 N ATOM 0 H GLN A 24 -5.693 -3.658 -3.935 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.019 -5.601 -3.085 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.547 -5.197 -2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.878 -6.287 -3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.961 -7.740 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.694 -6.883 -1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.273 -6.873 -1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.002 -8.416 -1.790 1.00 0.00 H new ATOM 325 N GLY A 25 -3.478 -7.376 -4.641 1.00 0.00 N ATOM 326 CA GLY A 25 -2.945 -8.311 -5.653 1.00 0.00 C ATOM 327 C GLY A 25 -1.437 -8.123 -5.663 1.00 0.00 C ATOM 328 O GLY A 25 -0.682 -9.038 -5.924 1.00 0.00 O ATOM 0 H GLY A 25 -3.002 -7.403 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.206 -9.340 -5.406 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.368 -8.102 -6.635 1.00 0.00 H new ATOM 332 N ASN A 26 -1.046 -6.908 -5.371 1.00 0.00 N ATOM 333 CA ASN A 26 0.362 -6.587 -5.241 1.00 0.00 C ATOM 334 C ASN A 26 0.717 -6.659 -3.751 1.00 0.00 C ATOM 335 O ASN A 26 0.002 -7.261 -2.974 1.00 0.00 O ATOM 336 CB ASN A 26 0.547 -5.163 -5.753 1.00 0.00 C ATOM 337 CG ASN A 26 -0.794 -4.599 -6.201 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.256 -3.594 -5.695 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.452 -5.205 -7.155 1.00 0.00 N ATOM 0 H ASN A 26 -1.678 -6.122 -5.218 1.00 0.00 H new ATOM 0 HA ASN A 26 0.998 -7.272 -5.803 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.972 -4.537 -4.968 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.252 -5.154 -6.584 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.348 -4.835 -7.471 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.069 -6.048 -7.583 1.00 0.00 H new ATOM 346 N LYS A 27 1.795 -6.058 -3.385 1.00 0.00 N ATOM 347 CA LYS A 27 2.169 -6.037 -1.939 1.00 0.00 C ATOM 348 C LYS A 27 2.829 -4.704 -1.600 1.00 0.00 C ATOM 349 O LYS A 27 3.900 -4.411 -2.077 1.00 0.00 O ATOM 350 CB LYS A 27 3.155 -7.174 -1.661 1.00 0.00 C ATOM 351 CG LYS A 27 3.298 -7.360 -0.144 1.00 0.00 C ATOM 352 CD LYS A 27 4.526 -8.247 0.159 1.00 0.00 C ATOM 353 CE LYS A 27 5.532 -7.463 1.015 1.00 0.00 C ATOM 354 NZ LYS A 27 5.023 -7.316 2.405 1.00 0.00 N ATOM 0 H LYS A 27 2.441 -5.578 -4.012 1.00 0.00 H new ATOM 0 HA LYS A 27 1.275 -6.163 -1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.803 -8.097 -2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.125 -6.947 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.409 -6.391 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.397 -7.819 0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.214 -9.150 0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.996 -8.565 -0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.492 -7.979 1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.704 -6.480 0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.813 -7.406 3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.580 -6.382 2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.320 -8.057 2.597 1.00 0.00 H new ATOM 368 N CYS A 28 2.189 -3.906 -0.789 1.00 0.00 N ATOM 369 CA CYS A 28 2.828 -2.605 -0.465 1.00 0.00 C ATOM 370 C CYS A 28 3.803 -2.737 0.643 1.00 0.00 C ATOM 371 O CYS A 28 3.744 -3.633 1.439 1.00 0.00 O ATOM 372 CB CYS A 28 1.827 -1.566 -0.055 1.00 0.00 C ATOM 373 SG CYS A 28 1.032 -0.604 -1.354 1.00 0.00 S ATOM 0 H CYS A 28 1.286 -4.090 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 28 3.330 -2.294 -1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.045 -2.063 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.325 -0.870 0.620 1.00 0.00 H new ATOM 378 N ILE A 29 4.678 -1.826 0.648 1.00 0.00 N ATOM 379 CA ILE A 29 5.708 -1.775 1.714 1.00 0.00 C ATOM 380 C ILE A 29 6.036 -0.310 2.057 1.00 0.00 C ATOM 381 O ILE A 29 6.377 0.465 1.185 1.00 0.00 O ATOM 382 CB ILE A 29 6.975 -2.458 1.211 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.747 -3.979 1.003 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.107 -2.243 2.213 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.423 -4.686 2.339 1.00 0.00 C ATOM 0 H ILE A 29 4.744 -1.085 -0.049 1.00 0.00 H new ATOM 0 HA ILE A 29 5.332 -2.280 2.604 1.00 0.00 H new ATOM 0 HB ILE A 29 7.242 -2.017 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.929 -4.133 0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.637 -4.425 0.559 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.011 -2.732 1.851 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.293 -1.175 2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.826 -2.668 3.177 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.269 -5.750 2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.253 -4.552 3.032 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.518 -4.256 2.768 1.00 0.00 H new ATOM 397 N LEU A 30 5.925 0.047 3.317 1.00 0.00 N ATOM 398 CA LEU A 30 6.267 1.454 3.702 1.00 0.00 C ATOM 399 C LEU A 30 7.778 1.627 3.748 1.00 0.00 C ATOM 400 O LEU A 30 8.458 0.935 4.479 1.00 0.00 O ATOM 401 CB LEU A 30 5.730 1.769 5.115 1.00 0.00 C ATOM 402 CG LEU A 30 4.210 2.002 5.115 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.791 2.439 6.517 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.822 3.108 4.124 1.00 0.00 C ATOM 0 H LEU A 30 5.620 -0.559 4.078 1.00 0.00 H new ATOM 0 HA LEU A 30 5.820 2.120 2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.970 0.945 5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.232 2.654 5.505 1.00 0.00 H new ATOM 0 HG LEU A 30 3.712 1.078 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.715 2.610 6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.049 1.659 7.234 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.310 3.360 6.781 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.742 3.252 4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.317 4.038 4.404 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.131 2.821 3.119 1.00 0.00 H new ATOM 416 N GLY A 31 8.287 2.539 2.969 1.00 0.00 N ATOM 417 CA GLY A 31 9.740 2.759 3.004 1.00 0.00 C ATOM 418 C GLY A 31 10.445 1.667 2.224 1.00 0.00 C ATOM 419 O GLY A 31 10.611 0.569 2.716 1.00 0.00 O ATOM 0 H GLY A 31 7.762 3.128 2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.979 3.734 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.091 2.766 4.036 1.00 0.00 H new ATOM 423 N SER A 32 10.840 1.968 1.017 1.00 0.00 N ATOM 424 CA SER A 32 11.551 0.958 0.252 1.00 0.00 C ATOM 425 C SER A 32 12.849 0.714 0.938 1.00 0.00 C ATOM 426 O SER A 32 12.896 0.576 2.127 1.00 0.00 O ATOM 427 CB SER A 32 11.784 1.457 -1.178 1.00 0.00 C ATOM 428 OG SER A 32 10.501 1.885 -1.608 1.00 0.00 O ATOM 0 H SER A 32 10.694 2.863 0.549 1.00 0.00 H new ATOM 0 HA SER A 32 10.975 0.035 0.193 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.506 2.273 -1.203 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.176 0.666 -1.818 1.00 0.00 H new ATOM 0 HG SER A 32 10.441 1.810 -2.583 1.00 0.00 H new ATOM 434 N ASP A 33 13.854 0.802 0.197 1.00 0.00 N ATOM 435 CA ASP A 33 15.213 0.490 0.732 1.00 0.00 C ATOM 436 C ASP A 33 15.634 1.599 1.671 1.00 0.00 C ATOM 437 O ASP A 33 16.581 2.322 1.438 1.00 0.00 O ATOM 438 CB ASP A 33 16.202 0.381 -0.435 1.00 0.00 C ATOM 439 CG ASP A 33 16.267 -1.075 -0.904 1.00 0.00 C ATOM 440 OD1 ASP A 33 17.033 -1.806 -0.298 1.00 0.00 O ATOM 441 OD2 ASP A 33 15.546 -1.374 -1.842 1.00 0.00 O ATOM 0 H ASP A 33 13.829 1.080 -0.784 1.00 0.00 H new ATOM 0 HA ASP A 33 15.199 -0.456 1.273 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.888 1.026 -1.255 1.00 0.00 H new ATOM 0 HB3 ASP A 33 17.190 0.720 -0.123 1.00 0.00 H new ATOM 446 N GLY A 34 14.897 1.691 2.726 1.00 0.00 N ATOM 447 CA GLY A 34 15.134 2.753 3.709 1.00 0.00 C ATOM 448 C GLY A 34 14.666 4.070 3.119 1.00 0.00 C ATOM 449 O GLY A 34 15.235 5.108 3.404 1.00 0.00 O ATOM 0 H GLY A 34 14.126 1.061 2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 34 14.597 2.540 4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 34 16.193 2.806 3.961 1.00 0.00 H new ATOM 453 N GLU A 35 13.626 4.008 2.293 1.00 0.00 N ATOM 454 CA GLU A 35 13.161 5.244 1.635 1.00 0.00 C ATOM 455 C GLU A 35 11.685 5.511 1.866 1.00 0.00 C ATOM 456 O GLU A 35 11.211 5.590 2.982 1.00 0.00 O ATOM 457 CB GLU A 35 13.424 5.126 0.130 1.00 0.00 C ATOM 458 CG GLU A 35 14.899 4.791 -0.113 1.00 0.00 C ATOM 459 CD GLU A 35 15.092 4.409 -1.580 1.00 0.00 C ATOM 460 OE1 GLU A 35 14.688 5.212 -2.404 1.00 0.00 O ATOM 461 OE2 GLU A 35 15.631 3.336 -1.794 1.00 0.00 O ATOM 0 H GLU A 35 13.104 3.162 2.064 1.00 0.00 H new ATOM 0 HA GLU A 35 13.710 6.079 2.069 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.790 4.351 -0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.167 6.061 -0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.525 5.647 0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.209 3.970 0.533 1.00 0.00 H new ATOM 468 N LYS A 36 11.026 5.678 0.785 1.00 0.00 N ATOM 469 CA LYS A 36 9.577 6.033 0.798 1.00 0.00 C ATOM 470 C LYS A 36 8.656 4.814 0.611 1.00 0.00 C ATOM 471 O LYS A 36 9.098 3.694 0.462 1.00 0.00 O ATOM 472 CB LYS A 36 9.313 7.003 -0.360 1.00 0.00 C ATOM 473 CG LYS A 36 9.816 8.404 0.006 1.00 0.00 C ATOM 474 CD LYS A 36 10.223 9.138 -1.276 1.00 0.00 C ATOM 475 CE LYS A 36 10.067 10.645 -1.068 1.00 0.00 C ATOM 476 NZ LYS A 36 10.882 11.098 0.094 1.00 0.00 N ATOM 0 H LYS A 36 11.428 5.584 -0.148 1.00 0.00 H new ATOM 0 HA LYS A 36 9.356 6.470 1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.815 6.651 -1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.246 7.037 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.036 8.960 0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.665 8.334 0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.255 8.900 -1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.603 8.808 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.378 11.176 -1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.018 10.888 -0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.958 12.135 0.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.425 10.795 0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.833 10.680 0.035 1.00 0.00 H new ATOM 490 N ASN A 37 7.374 5.084 0.618 1.00 0.00 N ATOM 491 CA ASN A 37 6.383 4.005 0.357 1.00 0.00 C ATOM 492 C ASN A 37 6.557 3.484 -1.065 1.00 0.00 C ATOM 493 O ASN A 37 6.997 4.202 -1.941 1.00 0.00 O ATOM 494 CB ASN A 37 4.976 4.592 0.463 1.00 0.00 C ATOM 495 CG ASN A 37 4.829 5.366 1.771 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.704 5.363 2.613 1.00 0.00 O ATOM 497 ND2 ASN A 37 3.733 6.044 1.976 1.00 0.00 N ATOM 0 H ASN A 37 6.975 6.006 0.794 1.00 0.00 H new ATOM 0 HA ASN A 37 6.530 3.201 1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.784 5.252 -0.383 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.236 3.793 0.419 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.613 6.570 2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.996 6.048 1.270 1.00 0.00 H new ATOM 504 N GLN A 38 6.211 2.250 -1.274 1.00 0.00 N ATOM 505 CA GLN A 38 6.294 1.705 -2.642 1.00 0.00 C ATOM 506 C GLN A 38 5.438 0.455 -2.761 1.00 0.00 C ATOM 507 O GLN A 38 5.232 -0.251 -1.794 1.00 0.00 O ATOM 508 CB GLN A 38 7.742 1.360 -2.987 1.00 0.00 C ATOM 509 CG GLN A 38 7.787 0.799 -4.417 1.00 0.00 C ATOM 510 CD GLN A 38 9.242 0.625 -4.855 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.012 1.565 -4.866 1.00 0.00 O ATOM 512 NE2 GLN A 38 9.654 -0.554 -5.226 1.00 0.00 N ATOM 0 H GLN A 38 5.877 1.602 -0.560 1.00 0.00 H new ATOM 0 HA GLN A 38 5.928 2.461 -3.337 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.371 2.247 -2.909 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.135 0.628 -2.281 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.267 -0.158 -4.459 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.270 1.473 -5.099 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.010 -1.345 -5.218 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.620 -0.686 -5.525 1.00 0.00 H new ATOM 521 N CYS A 39 4.959 0.209 -3.947 1.00 0.00 N ATOM 522 CA CYS A 39 4.118 -0.989 -4.160 1.00 0.00 C ATOM 523 C CYS A 39 4.895 -2.104 -4.819 1.00 0.00 C ATOM 524 O CYS A 39 5.170 -2.056 -6.003 1.00 0.00 O ATOM 525 CB CYS A 39 2.932 -0.639 -5.026 1.00 0.00 C ATOM 526 SG CYS A 39 1.305 -1.005 -4.342 1.00 0.00 S ATOM 0 H CYS A 39 5.115 0.787 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 39 3.782 -1.332 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.976 0.427 -5.251 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.032 -1.170 -5.973 1.00 0.00 H new ATOM 531 N VAL A 40 5.252 -3.092 -4.035 1.00 0.00 N ATOM 532 CA VAL A 40 5.930 -4.273 -4.648 1.00 0.00 C ATOM 533 C VAL A 40 4.937 -5.383 -4.861 1.00 0.00 C ATOM 534 O VAL A 40 4.108 -5.665 -4.035 1.00 0.00 O ATOM 535 CB VAL A 40 7.079 -4.777 -3.795 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.714 -4.739 -2.304 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.415 -6.219 -4.205 1.00 0.00 C ATOM 0 H VAL A 40 5.108 -3.133 -3.026 1.00 0.00 H new ATOM 0 HA VAL A 40 6.341 -3.952 -5.605 1.00 0.00 H new ATOM 0 HB VAL A 40 7.942 -4.130 -3.953 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.554 -5.105 -1.714 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.485 -3.714 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.843 -5.370 -2.126 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.240 -6.588 -3.596 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.541 -6.853 -4.054 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.702 -6.241 -5.256 1.00 0.00 H new ATOM 547 N THR A 41 5.055 -5.973 -5.975 1.00 0.00 N ATOM 548 CA THR A 41 4.133 -7.065 -6.337 1.00 0.00 C ATOM 549 C THR A 41 4.295 -8.251 -5.385 1.00 0.00 C ATOM 550 O THR A 41 5.381 -8.537 -4.920 1.00 0.00 O ATOM 551 CB THR A 41 4.440 -7.521 -7.761 1.00 0.00 C ATOM 552 OG1 THR A 41 3.312 -8.291 -8.151 1.00 0.00 O ATOM 553 CG2 THR A 41 5.614 -8.499 -7.784 1.00 0.00 C ATOM 0 H THR A 41 5.761 -5.752 -6.677 1.00 0.00 H new ATOM 0 HA THR A 41 3.109 -6.699 -6.266 1.00 0.00 H new ATOM 0 HB THR A 41 4.662 -6.658 -8.389 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.440 -8.619 -9.066 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.811 -8.807 -8.811 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.500 -8.014 -7.375 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.370 -9.375 -7.183 1.00 0.00 H new ATOM 561 N GLY A 42 3.207 -8.915 -5.113 1.00 0.00 N ATOM 562 CA GLY A 42 3.277 -10.098 -4.210 1.00 0.00 C ATOM 563 C GLY A 42 1.944 -10.305 -3.488 1.00 0.00 C ATOM 564 O GLY A 42 0.893 -10.024 -4.032 1.00 0.00 O ATOM 0 H GLY A 42 2.279 -8.693 -5.473 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.526 -10.988 -4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.074 -9.958 -3.480 1.00 0.00 H new ATOM 568 N GLU A 43 2.025 -10.790 -2.273 1.00 0.00 N ATOM 569 CA GLU A 43 0.783 -11.032 -1.479 1.00 0.00 C ATOM 570 C GLU A 43 0.775 -10.130 -0.240 1.00 0.00 C ATOM 571 O GLU A 43 1.741 -10.080 0.497 1.00 0.00 O ATOM 572 CB GLU A 43 0.773 -12.507 -1.034 1.00 0.00 C ATOM 573 CG GLU A 43 -0.671 -12.999 -0.830 1.00 0.00 C ATOM 574 CD GLU A 43 -1.053 -13.925 -1.987 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.951 -13.461 -3.111 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.427 -15.047 -1.682 1.00 0.00 O ATOM 0 H GLU A 43 2.896 -11.028 -1.799 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.095 -10.810 -2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.271 -13.122 -1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.335 -12.617 -0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.757 -13.528 0.119 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.354 -12.151 -0.786 1.00 0.00 H new ATOM 583 N GLY A 44 -0.309 -9.430 -0.036 1.00 0.00 N ATOM 584 CA GLY A 44 -0.381 -8.523 1.149 1.00 0.00 C ATOM 585 C GLY A 44 -1.807 -8.470 1.701 1.00 0.00 C ATOM 586 O GLY A 44 -2.629 -9.303 1.371 1.00 0.00 O ATOM 0 H GLY A 44 -1.138 -9.445 -0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.302 -8.873 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.057 -7.521 0.867 1.00 0.00 H new ATOM 590 N THR A 45 -2.067 -7.488 2.539 1.00 0.00 N ATOM 591 CA THR A 45 -3.428 -7.359 3.135 1.00 0.00 C ATOM 592 C THR A 45 -4.051 -5.982 2.757 1.00 0.00 C ATOM 593 O THR A 45 -3.343 -5.006 2.647 1.00 0.00 O ATOM 594 CB THR A 45 -3.273 -7.459 4.653 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.568 -7.782 5.138 1.00 0.00 O ATOM 596 CG2 THR A 45 -2.932 -6.106 5.280 1.00 0.00 C ATOM 0 H THR A 45 -1.396 -6.778 2.830 1.00 0.00 H new ATOM 0 HA THR A 45 -4.086 -8.143 2.760 1.00 0.00 H new ATOM 0 HB THR A 45 -2.488 -8.176 4.893 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.541 -7.864 6.114 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.830 -6.220 6.359 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.994 -5.738 4.864 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.728 -5.394 5.064 1.00 0.00 H new ATOM 604 N PRO A 46 -5.367 -5.930 2.545 1.00 0.00 N ATOM 605 CA PRO A 46 -6.041 -4.649 2.283 1.00 0.00 C ATOM 606 C PRO A 46 -5.957 -3.723 3.499 1.00 0.00 C ATOM 607 O PRO A 46 -5.447 -4.104 4.531 1.00 0.00 O ATOM 608 CB PRO A 46 -7.511 -5.017 2.018 1.00 0.00 C ATOM 609 CG PRO A 46 -7.654 -6.551 2.247 1.00 0.00 C ATOM 610 CD PRO A 46 -6.252 -7.110 2.506 1.00 0.00 C ATOM 0 HA PRO A 46 -5.579 -4.122 1.448 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.172 -4.466 2.687 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.796 -4.752 1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.310 -6.753 3.094 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.102 -7.029 1.376 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.215 -7.661 3.446 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.952 -7.802 1.719 1.00 0.00 H new ATOM 618 N GLU A 47 -6.463 -2.521 3.344 1.00 0.00 N ATOM 619 CA GLU A 47 -6.429 -1.552 4.452 1.00 0.00 C ATOM 620 C GLU A 47 -7.861 -1.185 4.911 1.00 0.00 C ATOM 621 O GLU A 47 -8.417 -0.204 4.459 1.00 0.00 O ATOM 622 CB GLU A 47 -5.736 -0.284 3.953 1.00 0.00 C ATOM 623 CG GLU A 47 -5.335 0.551 5.155 1.00 0.00 C ATOM 624 CD GLU A 47 -5.590 2.030 4.860 1.00 0.00 C ATOM 625 OE1 GLU A 47 -4.983 2.507 3.914 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.376 2.600 5.596 1.00 0.00 O ATOM 0 H GLU A 47 -6.898 -2.181 2.486 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.896 -1.992 5.295 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.858 -0.541 3.360 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.404 0.282 3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.904 0.241 6.032 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.282 0.392 5.386 1.00 0.00 H new ATOM 633 N PRO A 48 -8.441 -1.979 5.807 1.00 0.00 N ATOM 634 CA PRO A 48 -9.789 -1.693 6.307 1.00 0.00 C ATOM 635 C PRO A 48 -9.815 -0.361 7.060 1.00 0.00 C ATOM 636 O PRO A 48 -8.780 0.178 7.402 1.00 0.00 O ATOM 637 CB PRO A 48 -10.122 -2.852 7.262 1.00 0.00 C ATOM 638 CG PRO A 48 -8.908 -3.827 7.250 1.00 0.00 C ATOM 639 CD PRO A 48 -7.818 -3.195 6.364 1.00 0.00 C ATOM 0 HA PRO A 48 -10.511 -1.611 5.495 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -10.305 -2.479 8.270 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.029 -3.364 6.942 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -8.535 -3.988 8.261 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.202 -4.801 6.860 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.928 -2.953 6.945 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -7.507 -3.877 5.573 1.00 0.00 H new ATOM 647 N GLN A 49 -10.996 0.141 7.303 1.00 0.00 N ATOM 648 CA GLN A 49 -11.106 1.445 8.019 1.00 0.00 C ATOM 649 C GLN A 49 -11.437 1.219 9.496 1.00 0.00 C ATOM 650 O GLN A 49 -10.746 1.820 10.302 1.00 0.00 O ATOM 651 CB GLN A 49 -12.224 2.274 7.372 1.00 0.00 C ATOM 652 CG GLN A 49 -11.901 2.488 5.891 1.00 0.00 C ATOM 653 CD GLN A 49 -13.170 2.272 5.064 1.00 0.00 C ATOM 654 OE1 GLN A 49 -13.735 3.201 4.522 1.00 0.00 O ATOM 655 NE2 GLN A 49 -13.650 1.064 4.940 1.00 0.00 N ATOM 656 OXT GLN A 49 -12.363 0.460 9.735 1.00 0.00 O ATOM 0 H GLN A 49 -11.882 -0.291 7.040 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.154 1.971 7.950 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -13.180 1.762 7.477 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -12.320 3.235 7.878 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.516 3.495 5.732 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.122 1.795 5.572 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -13.180 0.280 5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -14.495 0.905 4.391 1.00 0.00 H new TER 665 GLN A 49