USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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 18 ASN : amide:sc= -0.774 K(o=-0.21,f=-2.5) USER MOD Set 1.2: A 19 TYR OH : rot 96:sc= 0.564 USER MOD Set 2.1: A 5 GLN : amide:sc= 1.5 K(o=7,f=-2.4!) USER MOD Set 2.2: A 9 SER OG : rot -119:sc= 1.32 USER MOD Set 2.3: A 12 SER OG : rot 75:sc= 2.64 USER MOD Set 2.4: A 14 TYR OH : rot -54:sc= 1.15 USER MOD Set 2.5: A 15 GLN : amide:sc= -0.821! C(o=7!,f=-2.9!) USER MOD Set 2.6: B 1 PHE N :NH3+ -147:sc= 1.22 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.167 K(o=0.17,f=-0.68) USER MOD Single : B 3 ASN :FLIP amide:sc= -3.12! C(o=-4.8!,f=-3.1!) USER MOD Single : B 4 GLN : amide:sc= -4.78! C(o=-4.8!,f=-13!) USER MOD Single : B 5 HIS : no HE2:sc= -10.8! C(o=-11!,f=-20!) USER MOD Single : B 10 HIS : no HD1:sc= -0.625 X(o=-0.62,f=-0.14) USER MOD Single : B 16 TYR OH : rot 135:sc= 0.459 USER MOD Single : B 26 TYR OH : rot 131:sc= 0.351 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -0.243 -5.663 -3.550 1.00 1.99 N ATOM 9 CA ILE A 2 0.300 -4.749 -2.467 1.00 1.34 C ATOM 10 C ILE A 2 1.413 -5.318 -1.554 1.00 0.94 C ATOM 11 O ILE A 2 2.561 -4.943 -1.663 1.00 0.79 O ATOM 12 CB ILE A 2 -0.901 -4.234 -1.530 1.00 1.51 C ATOM 13 CG1 ILE A 2 -0.309 -3.106 -0.610 1.00 0.97 C ATOM 14 CG2 ILE A 2 -1.627 -5.283 -0.630 1.00 2.40 C ATOM 15 CD1 ILE A 2 -1.258 -2.728 0.545 1.00 0.83 C ATOM 0 HA ILE A 2 0.776 -3.948 -3.033 1.00 1.34 H new ATOM 0 HB ILE A 2 -1.682 -3.909 -2.217 1.00 1.51 H new ATOM 0 HG12 ILE A 2 0.644 -3.440 -0.199 1.00 0.97 H new ATOM 0 HG13 ILE A 2 -0.104 -2.221 -1.212 1.00 0.97 H new ATOM 0 HG21 ILE A 2 -2.412 -4.789 -0.056 1.00 2.40 H new ATOM 0 HG22 ILE A 2 -2.069 -6.057 -1.257 1.00 2.40 H new ATOM 0 HG23 ILE A 2 -0.908 -5.736 0.053 1.00 2.40 H new ATOM 0 HD11 ILE A 2 -0.801 -1.945 1.150 1.00 0.83 H new ATOM 0 HD12 ILE A 2 -2.202 -2.367 0.137 1.00 0.83 H new ATOM 0 HD13 ILE A 2 -1.443 -3.605 1.166 1.00 0.83 H new ATOM 27 N VAL A 3 1.050 -6.207 -0.689 1.00 0.84 N ATOM 28 CA VAL A 3 1.970 -6.861 0.289 1.00 0.61 C ATOM 29 C VAL A 3 3.415 -7.066 -0.247 1.00 0.37 C ATOM 30 O VAL A 3 4.311 -6.370 0.182 1.00 0.36 O ATOM 31 CB VAL A 3 1.250 -8.201 0.713 1.00 0.56 C ATOM 32 CG1 VAL A 3 1.767 -8.610 2.083 1.00 1.12 C ATOM 33 CG2 VAL A 3 -0.295 -8.007 0.903 1.00 1.52 C ATOM 0 H VAL A 3 0.087 -6.533 -0.611 1.00 0.84 H new ATOM 0 HA VAL A 3 2.139 -6.219 1.154 1.00 0.61 H new ATOM 0 HB VAL A 3 1.446 -8.932 -0.071 1.00 0.56 H new ATOM 0 HG11 VAL A 3 1.281 -9.535 2.394 1.00 1.12 H new ATOM 0 HG12 VAL A 3 2.845 -8.765 2.034 1.00 1.12 H new ATOM 0 HG13 VAL A 3 1.546 -7.824 2.805 1.00 1.12 H new ATOM 0 HG21 VAL A 3 -0.748 -8.955 1.194 1.00 1.52 H new ATOM 0 HG22 VAL A 3 -0.476 -7.265 1.680 1.00 1.52 H new ATOM 0 HG23 VAL A 3 -0.737 -7.667 -0.033 1.00 1.52 H new ATOM 43 N GLU A 4 3.642 -7.967 -1.156 1.00 0.63 N ATOM 44 CA GLU A 4 5.028 -8.198 -1.704 1.00 0.47 C ATOM 45 C GLU A 4 5.697 -6.892 -2.215 1.00 0.57 C ATOM 46 O GLU A 4 6.752 -6.458 -1.792 1.00 1.21 O ATOM 47 CB GLU A 4 4.956 -9.217 -2.887 1.00 0.99 C ATOM 48 CG GLU A 4 4.097 -10.486 -2.546 1.00 0.61 C ATOM 49 CD GLU A 4 2.600 -10.319 -2.717 1.00 1.62 C ATOM 50 OE1 GLU A 4 2.107 -9.278 -3.114 1.00 2.06 O ATOM 51 OE2 GLU A 4 1.924 -11.278 -2.428 1.00 2.54 O ATOM 0 H GLU A 4 2.922 -8.569 -1.557 1.00 0.63 H new ATOM 0 HA GLU A 4 5.634 -8.585 -0.885 1.00 0.47 H new ATOM 0 HB2 GLU A 4 4.533 -8.722 -3.761 1.00 0.99 H new ATOM 0 HB3 GLU A 4 5.966 -9.529 -3.154 1.00 0.99 H new ATOM 0 HG2 GLU A 4 4.429 -11.310 -3.178 1.00 0.61 H new ATOM 0 HG3 GLU A 4 4.298 -10.775 -1.514 1.00 0.61 H new ATOM 58 N GLN A 5 5.043 -6.274 -3.152 1.00 0.52 N ATOM 59 CA GLN A 5 5.562 -4.998 -3.757 1.00 0.55 C ATOM 60 C GLN A 5 5.852 -3.851 -2.734 1.00 0.45 C ATOM 61 O GLN A 5 6.768 -3.081 -2.913 1.00 0.58 O ATOM 62 CB GLN A 5 4.514 -4.576 -4.833 1.00 0.80 C ATOM 63 CG GLN A 5 5.159 -3.516 -5.819 1.00 2.66 C ATOM 64 CD GLN A 5 6.147 -4.099 -6.817 1.00 3.45 C ATOM 65 OE1 GLN A 5 7.055 -4.831 -6.504 1.00 3.87 O ATOM 66 NE2 GLN A 5 6.042 -3.806 -8.059 1.00 4.27 N ATOM 0 H GLN A 5 4.155 -6.596 -3.538 1.00 0.52 H new ATOM 0 HA GLN A 5 6.545 -5.182 -4.190 1.00 0.55 H new ATOM 0 HB2 GLN A 5 4.180 -5.450 -5.391 1.00 0.80 H new ATOM 0 HB3 GLN A 5 3.634 -4.150 -4.351 1.00 0.80 H new ATOM 0 HG2 GLN A 5 4.360 -3.017 -6.368 1.00 2.66 H new ATOM 0 HG3 GLN A 5 5.666 -2.752 -5.229 1.00 2.66 H new ATOM 0 HE21 GLN A 5 5.292 -3.191 -8.376 1.00 4.27 H new ATOM 0 HE22 GLN A 5 6.708 -4.187 -8.731 1.00 4.27 H new ATOM 75 N CYS A 6 5.065 -3.764 -1.704 1.00 0.27 N ATOM 76 CA CYS A 6 5.201 -2.715 -0.623 1.00 0.48 C ATOM 77 C CYS A 6 6.077 -3.098 0.589 1.00 0.32 C ATOM 78 O CYS A 6 6.789 -2.294 1.154 1.00 0.38 O ATOM 79 CB CYS A 6 3.777 -2.412 -0.181 1.00 0.84 C ATOM 80 SG CYS A 6 2.596 -1.990 -1.484 1.00 1.21 S ATOM 0 H CYS A 6 4.288 -4.406 -1.548 1.00 0.27 H new ATOM 0 HA CYS A 6 5.730 -1.858 -1.040 1.00 0.48 H new ATOM 0 HB2 CYS A 6 3.395 -3.280 0.356 1.00 0.84 H new ATOM 0 HB3 CYS A 6 3.809 -1.586 0.530 1.00 0.84 H new ATOM 86 N CYS A 7 5.999 -4.332 0.961 1.00 0.24 N ATOM 87 CA CYS A 7 6.781 -4.843 2.125 1.00 0.33 C ATOM 88 C CYS A 7 7.970 -5.790 1.764 1.00 0.37 C ATOM 89 O CYS A 7 8.608 -6.369 2.620 1.00 0.59 O ATOM 90 CB CYS A 7 5.672 -5.467 2.967 1.00 0.42 C ATOM 91 SG CYS A 7 6.104 -6.373 4.476 1.00 0.51 S ATOM 0 H CYS A 7 5.415 -5.032 0.503 1.00 0.24 H new ATOM 0 HA CYS A 7 7.343 -4.071 2.652 1.00 0.33 H new ATOM 0 HB2 CYS A 7 4.987 -4.668 3.250 1.00 0.42 H new ATOM 0 HB3 CYS A 7 5.117 -6.149 2.323 1.00 0.42 H new ATOM 97 N THR A 8 8.237 -5.943 0.496 1.00 0.42 N ATOM 98 CA THR A 8 9.377 -6.834 0.012 1.00 0.50 C ATOM 99 C THR A 8 10.176 -6.238 -1.163 1.00 0.74 C ATOM 100 O THR A 8 11.386 -6.243 -1.193 1.00 1.27 O ATOM 101 CB THR A 8 8.826 -8.196 -0.428 1.00 0.70 C ATOM 102 OG1 THR A 8 8.152 -8.706 0.707 1.00 0.25 O ATOM 103 CG2 THR A 8 9.920 -9.229 -0.518 1.00 1.04 C ATOM 0 H THR A 8 7.714 -5.488 -0.252 1.00 0.42 H new ATOM 0 HA THR A 8 10.057 -6.930 0.859 1.00 0.50 H new ATOM 0 HB THR A 8 8.276 -8.054 -1.358 1.00 0.70 H new ATOM 0 HG1 THR A 8 7.770 -9.583 0.494 1.00 0.25 H new ATOM 0 HG21 THR A 8 9.495 -10.182 -0.832 1.00 1.04 H new ATOM 0 HG22 THR A 8 10.666 -8.907 -1.245 1.00 1.04 H new ATOM 0 HG23 THR A 8 10.391 -9.346 0.458 1.00 1.04 H new ATOM 111 N SER A 9 9.435 -5.750 -2.113 1.00 0.50 N ATOM 112 CA SER A 9 9.967 -5.105 -3.378 1.00 0.61 C ATOM 113 C SER A 9 9.594 -3.591 -3.389 1.00 0.68 C ATOM 114 O SER A 9 9.527 -3.027 -2.316 1.00 1.29 O ATOM 115 CB SER A 9 9.349 -5.918 -4.540 1.00 0.66 C ATOM 116 OG SER A 9 9.674 -5.246 -5.752 1.00 1.34 O ATOM 0 H SER A 9 8.416 -5.767 -2.074 1.00 0.50 H new ATOM 0 HA SER A 9 11.054 -5.127 -3.462 1.00 0.61 H new ATOM 0 HB2 SER A 9 9.742 -6.935 -4.548 1.00 0.66 H new ATOM 0 HB3 SER A 9 8.268 -5.995 -4.422 1.00 0.66 H new ATOM 0 HG SER A 9 8.849 -4.977 -6.208 1.00 1.34 H new ATOM 122 N ILE A 10 9.373 -2.940 -4.506 1.00 0.89 N ATOM 123 CA ILE A 10 9.011 -1.464 -4.475 1.00 0.80 C ATOM 124 C ILE A 10 7.678 -0.967 -5.126 1.00 0.68 C ATOM 125 O ILE A 10 7.571 -0.701 -6.309 1.00 1.00 O ATOM 126 CB ILE A 10 10.213 -0.639 -5.085 1.00 1.08 C ATOM 127 CG1 ILE A 10 11.501 -0.924 -4.256 1.00 1.06 C ATOM 128 CG2 ILE A 10 9.902 0.889 -4.874 1.00 1.19 C ATOM 129 CD1 ILE A 10 12.748 -0.368 -5.003 1.00 1.57 C ATOM 0 H ILE A 10 9.424 -3.353 -5.437 1.00 0.89 H new ATOM 0 HA ILE A 10 8.822 -1.295 -3.415 1.00 0.80 H new ATOM 0 HB ILE A 10 10.344 -0.904 -6.134 1.00 1.08 H new ATOM 0 HG12 ILE A 10 11.420 -0.462 -3.272 1.00 1.06 H new ATOM 0 HG13 ILE A 10 11.611 -1.997 -4.096 1.00 1.06 H new ATOM 0 HG21 ILE A 10 10.716 1.486 -5.286 1.00 1.19 H new ATOM 0 HG22 ILE A 10 8.972 1.144 -5.381 1.00 1.19 H new ATOM 0 HG23 ILE A 10 9.803 1.096 -3.809 1.00 1.19 H new ATOM 0 HD11 ILE A 10 13.644 -0.571 -4.417 1.00 1.57 H new ATOM 0 HD12 ILE A 10 12.834 -0.851 -5.977 1.00 1.57 H new ATOM 0 HD13 ILE A 10 12.640 0.708 -5.140 1.00 1.57 H new ATOM 141 N CYS A 11 6.667 -0.847 -4.310 1.00 0.40 N ATOM 142 CA CYS A 11 5.305 -0.371 -4.758 1.00 0.60 C ATOM 143 C CYS A 11 5.111 1.187 -4.601 1.00 0.52 C ATOM 144 O CYS A 11 4.252 1.709 -3.912 1.00 1.20 O ATOM 145 CB CYS A 11 4.258 -1.136 -3.917 1.00 0.95 C ATOM 146 SG CYS A 11 3.842 -0.487 -2.283 1.00 1.65 S ATOM 0 H CYS A 11 6.721 -1.064 -3.315 1.00 0.40 H new ATOM 0 HA CYS A 11 5.190 -0.572 -5.823 1.00 0.60 H new ATOM 0 HB2 CYS A 11 3.338 -1.190 -4.499 1.00 0.95 H new ATOM 0 HB3 CYS A 11 4.615 -2.158 -3.789 1.00 0.95 H new ATOM 152 N SER A 12 5.929 1.913 -5.285 1.00 0.73 N ATOM 153 CA SER A 12 5.934 3.428 -5.272 1.00 1.16 C ATOM 154 C SER A 12 4.821 4.514 -5.262 1.00 1.48 C ATOM 155 O SER A 12 4.742 5.404 -6.076 1.00 2.84 O ATOM 156 CB SER A 12 6.920 3.786 -6.382 1.00 1.63 C ATOM 157 OG SER A 12 6.477 3.010 -7.493 1.00 1.88 O ATOM 0 H SER A 12 6.643 1.513 -5.894 1.00 0.73 H new ATOM 0 HA SER A 12 6.043 3.528 -4.192 1.00 1.16 H new ATOM 0 HB2 SER A 12 6.901 4.853 -6.606 1.00 1.63 H new ATOM 0 HB3 SER A 12 7.944 3.537 -6.103 1.00 1.63 H new ATOM 0 HG SER A 12 5.663 3.408 -7.867 1.00 1.88 H new ATOM 163 N LEU A 13 3.976 4.375 -4.289 1.00 0.78 N ATOM 164 CA LEU A 13 2.778 5.223 -3.910 1.00 0.90 C ATOM 165 C LEU A 13 1.592 4.835 -4.705 1.00 0.89 C ATOM 166 O LEU A 13 0.507 4.560 -4.233 1.00 1.01 O ATOM 167 CB LEU A 13 3.129 6.738 -4.129 1.00 0.98 C ATOM 168 CG LEU A 13 1.898 7.644 -4.121 1.00 0.68 C ATOM 169 CD1 LEU A 13 1.311 7.665 -2.726 1.00 1.17 C ATOM 170 CD2 LEU A 13 2.379 9.041 -4.486 1.00 0.88 C ATOM 0 H LEU A 13 4.077 3.593 -3.642 1.00 0.78 H new ATOM 0 HA LEU A 13 2.537 5.061 -2.859 1.00 0.90 H new ATOM 0 HB2 LEU A 13 3.817 7.062 -3.348 1.00 0.98 H new ATOM 0 HB3 LEU A 13 3.650 6.851 -5.080 1.00 0.98 H new ATOM 0 HG LEU A 13 1.139 7.293 -4.821 1.00 0.68 H new ATOM 0 HD11 LEU A 13 0.432 8.309 -2.711 1.00 1.17 H new ATOM 0 HD12 LEU A 13 1.025 6.654 -2.436 1.00 1.17 H new ATOM 0 HD13 LEU A 13 2.053 8.047 -2.025 1.00 1.17 H new ATOM 0 HD21 LEU A 13 1.532 9.727 -4.493 1.00 0.88 H new ATOM 0 HD22 LEU A 13 3.112 9.377 -3.752 1.00 0.88 H new ATOM 0 HD23 LEU A 13 2.838 9.021 -5.474 1.00 0.88 H new ATOM 182 N TYR A 14 1.905 4.780 -5.944 1.00 0.78 N ATOM 183 CA TYR A 14 0.805 4.411 -6.878 1.00 0.82 C ATOM 184 C TYR A 14 0.661 2.913 -6.731 1.00 0.78 C ATOM 185 O TYR A 14 -0.358 2.340 -7.060 1.00 0.81 O ATOM 186 CB TYR A 14 1.140 4.867 -8.337 1.00 0.88 C ATOM 187 CG TYR A 14 2.607 4.873 -8.669 1.00 0.63 C ATOM 188 CD1 TYR A 14 3.229 3.746 -9.122 1.00 0.46 C ATOM 189 CD2 TYR A 14 3.314 6.038 -8.501 1.00 1.58 C ATOM 190 CE1 TYR A 14 4.572 3.790 -9.408 1.00 0.72 C ATOM 191 CE2 TYR A 14 4.657 6.079 -8.788 1.00 1.52 C ATOM 192 CZ TYR A 14 5.283 4.948 -9.242 1.00 0.71 C ATOM 193 OH TYR A 14 6.624 4.941 -9.537 1.00 0.98 O ATOM 0 H TYR A 14 2.822 4.961 -6.353 1.00 0.78 H new ATOM 0 HA TYR A 14 -0.138 4.908 -6.649 1.00 0.82 H new ATOM 0 HB2 TYR A 14 0.625 4.209 -9.037 1.00 0.88 H new ATOM 0 HB3 TYR A 14 0.742 5.870 -8.491 1.00 0.88 H new ATOM 0 HD1 TYR A 14 2.672 2.830 -9.254 1.00 0.46 H new ATOM 0 HD2 TYR A 14 2.813 6.925 -8.142 1.00 1.58 H new ATOM 0 HE1 TYR A 14 5.072 2.902 -9.767 1.00 0.72 H new ATOM 0 HE2 TYR A 14 5.214 6.995 -8.657 1.00 1.52 H new ATOM 0 HH TYR A 14 7.063 4.216 -9.045 1.00 0.98 H new ATOM 203 N GLN A 15 1.667 2.237 -6.205 1.00 0.81 N ATOM 204 CA GLN A 15 1.394 0.767 -6.095 1.00 0.82 C ATOM 205 C GLN A 15 0.923 0.416 -4.660 1.00 1.07 C ATOM 206 O GLN A 15 1.106 -0.651 -4.115 1.00 1.87 O ATOM 207 CB GLN A 15 2.669 0.044 -6.488 1.00 0.81 C ATOM 208 CG GLN A 15 3.283 0.521 -7.849 1.00 1.36 C ATOM 209 CD GLN A 15 4.550 -0.271 -8.123 1.00 2.08 C ATOM 210 OE1 GLN A 15 4.531 -1.453 -8.367 1.00 1.84 O ATOM 211 NE2 GLN A 15 5.705 0.289 -8.094 1.00 3.65 N ATOM 0 H GLN A 15 2.567 2.591 -5.881 1.00 0.81 H new ATOM 0 HA GLN A 15 0.588 0.456 -6.760 1.00 0.82 H new ATOM 0 HB2 GLN A 15 3.409 0.182 -5.700 1.00 0.81 H new ATOM 0 HB3 GLN A 15 2.464 -1.025 -6.549 1.00 0.81 H new ATOM 0 HG2 GLN A 15 2.566 0.376 -8.657 1.00 1.36 H new ATOM 0 HG3 GLN A 15 3.506 1.587 -7.808 1.00 1.36 H new ATOM 0 HE21 GLN A 15 5.784 1.286 -7.893 1.00 3.65 H new ATOM 0 HE22 GLN A 15 6.544 -0.263 -8.272 1.00 3.65 H new ATOM 220 N LEU A 16 0.295 1.423 -4.125 1.00 0.42 N ATOM 221 CA LEU A 16 -0.317 1.457 -2.788 1.00 0.51 C ATOM 222 C LEU A 16 -1.748 1.899 -3.109 1.00 0.57 C ATOM 223 O LEU A 16 -2.697 1.234 -2.746 1.00 0.45 O ATOM 224 CB LEU A 16 0.383 2.498 -1.819 1.00 0.61 C ATOM 225 CG LEU A 16 1.733 1.934 -1.322 1.00 0.66 C ATOM 226 CD1 LEU A 16 2.369 2.923 -0.351 1.00 1.30 C ATOM 227 CD2 LEU A 16 1.496 0.653 -0.496 1.00 0.95 C ATOM 0 H LEU A 16 0.178 2.305 -4.624 1.00 0.42 H new ATOM 0 HA LEU A 16 -0.238 0.504 -2.264 1.00 0.51 H new ATOM 0 HB2 LEU A 16 0.544 3.441 -2.341 1.00 0.61 H new ATOM 0 HB3 LEU A 16 -0.266 2.710 -0.970 1.00 0.61 H new ATOM 0 HG LEU A 16 2.359 1.746 -2.194 1.00 0.66 H new ATOM 0 HD11 LEU A 16 3.322 2.526 0.000 1.00 1.30 H new ATOM 0 HD12 LEU A 16 2.536 3.874 -0.857 1.00 1.30 H new ATOM 0 HD13 LEU A 16 1.704 3.077 0.499 1.00 1.30 H new ATOM 0 HD21 LEU A 16 2.452 0.262 -0.149 1.00 0.95 H new ATOM 0 HD22 LEU A 16 0.866 0.885 0.363 1.00 0.95 H new ATOM 0 HD23 LEU A 16 1.002 -0.094 -1.117 1.00 0.95 H new ATOM 239 N GLU A 17 -1.880 2.996 -3.819 1.00 0.75 N ATOM 240 CA GLU A 17 -3.279 3.491 -4.170 1.00 0.84 C ATOM 241 C GLU A 17 -4.021 2.294 -4.812 1.00 0.78 C ATOM 242 O GLU A 17 -5.145 1.975 -4.486 1.00 0.73 O ATOM 243 CB GLU A 17 -3.161 4.710 -5.138 1.00 0.97 C ATOM 244 CG GLU A 17 -2.676 4.275 -6.532 1.00 0.59 C ATOM 245 CD GLU A 17 -2.310 5.410 -7.486 1.00 1.33 C ATOM 246 OE1 GLU A 17 -2.399 6.560 -7.103 1.00 2.05 O ATOM 247 OE2 GLU A 17 -1.945 4.994 -8.566 1.00 1.93 O ATOM 0 H GLU A 17 -1.110 3.566 -4.169 1.00 0.75 H new ATOM 0 HA GLU A 17 -3.836 3.835 -3.298 1.00 0.84 H new ATOM 0 HB2 GLU A 17 -4.130 5.202 -5.225 1.00 0.97 H new ATOM 0 HB3 GLU A 17 -2.468 5.441 -4.722 1.00 0.97 H new ATOM 0 HG2 GLU A 17 -1.805 3.632 -6.410 1.00 0.59 H new ATOM 0 HG3 GLU A 17 -3.456 3.671 -6.996 1.00 0.59 H new ATOM 254 N ASN A 18 -3.359 1.634 -5.723 1.00 0.79 N ATOM 255 CA ASN A 18 -3.899 0.423 -6.448 1.00 0.76 C ATOM 256 C ASN A 18 -4.719 -0.529 -5.502 1.00 0.68 C ATOM 257 O ASN A 18 -5.636 -1.200 -5.924 1.00 0.73 O ATOM 258 CB ASN A 18 -2.641 -0.256 -7.071 1.00 0.69 C ATOM 259 CG ASN A 18 -2.891 -1.600 -7.732 1.00 0.36 C ATOM 260 OD1 ASN A 18 -1.977 -2.309 -8.076 1.00 0.56 O ATOM 261 ND2 ASN A 18 -4.069 -2.051 -7.955 1.00 0.40 N ATOM 0 H ASN A 18 -2.416 1.892 -6.015 1.00 0.79 H new ATOM 0 HA ASN A 18 -4.623 0.693 -7.216 1.00 0.76 H new ATOM 0 HB2 ASN A 18 -2.212 0.420 -7.811 1.00 0.69 H new ATOM 0 HB3 ASN A 18 -1.894 -0.388 -6.288 1.00 0.69 H new ATOM 0 HD21 ASN A 18 -4.191 -2.961 -8.400 1.00 0.40 H new ATOM 0 HD22 ASN A 18 -4.885 -1.500 -7.688 1.00 0.40 H new ATOM 268 N TYR A 19 -4.351 -0.540 -4.249 1.00 0.59 N ATOM 269 CA TYR A 19 -5.016 -1.393 -3.193 1.00 0.51 C ATOM 270 C TYR A 19 -5.836 -0.528 -2.196 1.00 0.50 C ATOM 271 O TYR A 19 -6.757 -0.963 -1.533 1.00 0.47 O ATOM 272 CB TYR A 19 -3.867 -2.173 -2.502 1.00 0.42 C ATOM 273 CG TYR A 19 -3.037 -2.770 -3.629 1.00 0.68 C ATOM 274 CD1 TYR A 19 -3.524 -3.829 -4.356 1.00 1.78 C ATOM 275 CD2 TYR A 19 -1.794 -2.253 -3.928 1.00 1.49 C ATOM 276 CE1 TYR A 19 -2.772 -4.366 -5.371 1.00 2.50 C ATOM 277 CE2 TYR A 19 -1.051 -2.799 -4.945 1.00 1.85 C ATOM 278 CZ TYR A 19 -1.541 -3.856 -5.664 1.00 2.19 C ATOM 279 OH TYR A 19 -0.802 -4.405 -6.674 1.00 2.98 O ATOM 0 H TYR A 19 -3.584 0.029 -3.890 1.00 0.59 H new ATOM 0 HA TYR A 19 -5.743 -2.081 -3.625 1.00 0.51 H new ATOM 0 HB2 TYR A 19 -3.264 -1.512 -1.880 1.00 0.42 H new ATOM 0 HB3 TYR A 19 -4.260 -2.953 -1.850 1.00 0.42 H new ATOM 0 HD1 TYR A 19 -4.497 -4.239 -4.129 1.00 1.78 H new ATOM 0 HD2 TYR A 19 -1.405 -1.419 -3.362 1.00 1.49 H new ATOM 0 HE1 TYR A 19 -3.157 -5.198 -5.942 1.00 2.50 H new ATOM 0 HE2 TYR A 19 -0.078 -2.394 -5.178 1.00 1.85 H new ATOM 0 HH TYR A 19 -0.941 -3.892 -7.497 1.00 2.98 H new ATOM 289 N CYS A 20 -5.439 0.702 -2.147 1.00 0.53 N ATOM 290 CA CYS A 20 -6.028 1.779 -1.288 1.00 0.59 C ATOM 291 C CYS A 20 -7.040 2.710 -2.031 1.00 0.78 C ATOM 292 O CYS A 20 -7.025 3.911 -1.891 1.00 1.44 O ATOM 293 CB CYS A 20 -4.804 2.487 -0.772 1.00 0.61 C ATOM 294 SG CYS A 20 -5.004 4.164 -0.175 1.00 1.06 S ATOM 0 H CYS A 20 -4.662 1.039 -2.716 1.00 0.53 H new ATOM 0 HA CYS A 20 -6.659 1.387 -0.491 1.00 0.59 H new ATOM 0 HB2 CYS A 20 -4.387 1.889 0.039 1.00 0.61 H new ATOM 0 HB3 CYS A 20 -4.063 2.501 -1.571 1.00 0.61 H new ATOM 300 N ASN A 21 -7.906 2.106 -2.797 1.00 0.26 N ATOM 301 CA ASN A 21 -8.943 2.886 -3.576 1.00 0.39 C ATOM 302 C ASN A 21 -10.430 2.460 -3.374 1.00 0.74 C ATOM 303 O ASN A 21 -10.802 1.774 -2.426 1.00 1.49 O ATOM 304 CB ASN A 21 -8.533 2.761 -5.040 1.00 1.40 C ATOM 305 CG ASN A 21 -8.546 1.300 -5.405 1.00 1.59 C ATOM 306 OD1 ASN A 21 -9.549 0.703 -5.706 1.00 1.97 O ATOM 307 ND2 ASN A 21 -7.450 0.645 -5.388 1.00 1.91 N ATOM 0 H ASN A 21 -7.950 1.095 -2.926 1.00 0.26 H new ATOM 0 HA ASN A 21 -8.944 3.911 -3.205 1.00 0.39 H new ATOM 0 HB2 ASN A 21 -9.220 3.319 -5.677 1.00 1.40 H new ATOM 0 HB3 ASN A 21 -7.540 3.183 -5.195 1.00 1.40 H new ATOM 0 HD21 ASN A 21 -7.445 -0.347 -5.624 1.00 1.91 H new ATOM 0 HD22 ASN A 21 -6.579 1.114 -5.138 1.00 1.91 H new ATOM 315 N PHE B 1 9.315 5.665 -9.657 1.00 5.74 N ATOM 316 CA PHE B 1 9.465 6.739 -8.625 1.00 5.08 C ATOM 317 C PHE B 1 9.721 6.162 -7.200 1.00 3.93 C ATOM 318 O PHE B 1 9.846 4.970 -6.999 1.00 3.91 O ATOM 319 CB PHE B 1 8.160 7.576 -8.732 1.00 4.79 C ATOM 320 CG PHE B 1 8.177 8.818 -7.838 1.00 4.16 C ATOM 321 CD1 PHE B 1 8.764 9.982 -8.282 1.00 5.09 C ATOM 322 CD2 PHE B 1 7.609 8.791 -6.582 1.00 2.81 C ATOM 323 CE1 PHE B 1 8.786 11.106 -7.484 1.00 4.79 C ATOM 324 CE2 PHE B 1 7.628 9.914 -5.778 1.00 2.36 C ATOM 325 CZ PHE B 1 8.217 11.071 -6.231 1.00 3.46 C ATOM 0 H1 PHE B 1 9.694 6.001 -10.565 1.00 5.74 H new ATOM 0 H2 PHE B 1 9.838 4.818 -9.355 1.00 5.74 H new ATOM 0 H3 PHE B 1 8.308 5.429 -9.768 1.00 5.74 H new ATOM 0 HA PHE B 1 10.343 7.360 -8.802 1.00 5.08 H new ATOM 0 HB2 PHE B 1 8.014 7.882 -9.768 1.00 4.79 H new ATOM 0 HB3 PHE B 1 7.309 6.951 -8.461 1.00 4.79 H new ATOM 0 HD1 PHE B 1 9.211 10.015 -9.264 1.00 5.09 H new ATOM 0 HD2 PHE B 1 7.145 7.884 -6.224 1.00 2.81 H new ATOM 0 HE1 PHE B 1 9.249 12.014 -7.842 1.00 4.79 H new ATOM 0 HE2 PHE B 1 7.181 9.883 -4.795 1.00 2.36 H new ATOM 0 HZ PHE B 1 8.233 11.951 -5.605 1.00 3.46 H new ATOM 335 N VAL B 2 9.791 7.008 -6.215 1.00 3.20 N ATOM 336 CA VAL B 2 10.033 6.562 -4.832 1.00 2.29 C ATOM 337 C VAL B 2 8.721 6.265 -4.051 1.00 2.36 C ATOM 338 O VAL B 2 7.689 5.963 -4.620 1.00 3.59 O ATOM 339 CB VAL B 2 10.919 7.680 -4.145 1.00 2.46 C ATOM 340 CG1 VAL B 2 12.201 7.891 -4.977 1.00 3.75 C ATOM 341 CG2 VAL B 2 10.196 9.035 -4.108 1.00 3.18 C ATOM 0 H VAL B 2 9.687 8.017 -6.321 1.00 3.20 H new ATOM 0 HA VAL B 2 10.557 5.606 -4.829 1.00 2.29 H new ATOM 0 HB VAL B 2 11.132 7.346 -3.130 1.00 2.46 H new ATOM 0 HG11 VAL B 2 12.816 8.660 -4.509 1.00 3.75 H new ATOM 0 HG12 VAL B 2 12.762 6.957 -5.025 1.00 3.75 H new ATOM 0 HG13 VAL B 2 11.933 8.205 -5.986 1.00 3.75 H new ATOM 0 HG21 VAL B 2 10.836 9.776 -3.629 1.00 3.18 H new ATOM 0 HG22 VAL B 2 9.969 9.354 -5.125 1.00 3.18 H new ATOM 0 HG23 VAL B 2 9.269 8.937 -3.543 1.00 3.18 H new ATOM 351 N ASN B 3 8.849 6.345 -2.762 1.00 1.91 N ATOM 352 CA ASN B 3 7.788 6.122 -1.699 1.00 2.76 C ATOM 353 C ASN B 3 7.943 4.698 -1.107 1.00 2.56 C ATOM 354 O ASN B 3 7.025 3.901 -1.050 1.00 3.43 O ATOM 355 CB ASN B 3 6.344 6.270 -2.283 1.00 3.52 C ATOM 356 CG ASN B 3 6.140 7.639 -2.891 1.00 3.79 C ATOM 357 OD1 ASN B 3 5.896 7.772 -4.143 1.00 4.38 O flip ATOM 358 ND2 ASN B 3 6.193 8.648 -2.236 1.00 3.90 N flip ATOM 0 H ASN B 3 9.748 6.583 -2.344 1.00 1.91 H new ATOM 0 HA ASN B 3 7.927 6.879 -0.927 1.00 2.76 H new ATOM 0 HB2 ASN B 3 6.174 5.504 -3.039 1.00 3.52 H new ATOM 0 HB3 ASN B 3 5.611 6.106 -1.493 1.00 3.52 H new ATOM 0 HD21 ASN B 3 6.384 8.597 -1.235 1.00 3.90 H new ATOM 0 HD22 ASN B 3 6.047 9.554 -2.682 1.00 3.90 H new ATOM 365 N GLN B 4 9.142 4.427 -0.690 1.00 1.96 N ATOM 366 CA GLN B 4 9.507 3.112 -0.082 1.00 1.67 C ATOM 367 C GLN B 4 8.744 2.691 1.210 1.00 2.51 C ATOM 368 O GLN B 4 9.119 2.925 2.339 1.00 3.75 O ATOM 369 CB GLN B 4 11.027 3.166 0.149 1.00 1.53 C ATOM 370 CG GLN B 4 11.840 3.072 -1.211 1.00 1.34 C ATOM 371 CD GLN B 4 11.319 3.952 -2.346 1.00 1.60 C ATOM 372 OE1 GLN B 4 11.153 5.146 -2.252 1.00 2.32 O ATOM 373 NE2 GLN B 4 11.038 3.402 -3.473 1.00 1.75 N ATOM 0 H GLN B 4 9.918 5.086 -0.746 1.00 1.96 H new ATOM 0 HA GLN B 4 9.199 2.330 -0.776 1.00 1.67 H new ATOM 0 HB2 GLN B 4 11.283 4.094 0.661 1.00 1.53 H new ATOM 0 HB3 GLN B 4 11.323 2.348 0.805 1.00 1.53 H new ATOM 0 HG2 GLN B 4 12.878 3.339 -1.014 1.00 1.34 H new ATOM 0 HG3 GLN B 4 11.836 2.035 -1.546 1.00 1.34 H new ATOM 0 HE21 GLN B 4 11.163 2.397 -3.595 1.00 1.75 H new ATOM 0 HE22 GLN B 4 10.690 3.970 -4.245 1.00 1.75 H new ATOM 382 N HIS B 5 7.656 2.089 0.866 1.00 2.96 N ATOM 383 CA HIS B 5 6.578 1.471 1.676 1.00 3.79 C ATOM 384 C HIS B 5 7.111 0.664 2.865 1.00 2.24 C ATOM 385 O HIS B 5 8.269 0.362 3.065 1.00 1.98 O ATOM 386 CB HIS B 5 5.700 0.578 0.679 1.00 5.53 C ATOM 387 CG HIS B 5 6.636 0.322 -0.461 1.00 5.41 C ATOM 388 ND1 HIS B 5 7.664 -0.415 -0.320 1.00 4.09 N ATOM 389 CD2 HIS B 5 6.699 0.809 -1.735 1.00 6.62 C ATOM 390 CE1 HIS B 5 8.347 -0.401 -1.407 1.00 4.32 C ATOM 391 NE2 HIS B 5 7.780 0.352 -2.320 1.00 5.88 N ATOM 0 H HIS B 5 7.442 1.988 -0.126 1.00 2.96 H new ATOM 0 HA HIS B 5 5.966 2.248 2.134 1.00 3.79 H new ATOM 0 HB2 HIS B 5 5.374 -0.350 1.149 1.00 5.53 H new ATOM 0 HB3 HIS B 5 4.802 1.102 0.353 1.00 5.53 H new ATOM 0 HD1 HIS B 5 7.907 -0.935 0.523 1.00 4.09 H new ATOM 0 HD2 HIS B 5 5.973 1.467 -2.189 1.00 6.62 H new ATOM 0 HE1 HIS B 5 9.271 -0.941 -1.552 1.00 4.32 H new ATOM 399 N LEU B 6 6.130 0.330 3.612 1.00 1.77 N ATOM 400 CA LEU B 6 6.300 -0.451 4.875 1.00 0.74 C ATOM 401 C LEU B 6 5.655 -1.869 4.869 1.00 0.49 C ATOM 402 O LEU B 6 5.134 -2.333 3.874 1.00 0.33 O ATOM 403 CB LEU B 6 5.701 0.416 6.028 1.00 2.07 C ATOM 404 CG LEU B 6 6.058 1.937 6.063 1.00 2.65 C ATOM 405 CD1 LEU B 6 7.557 2.185 5.881 1.00 3.17 C ATOM 406 CD2 LEU B 6 5.269 2.760 5.038 1.00 2.44 C ATOM 0 H LEU B 6 5.161 0.570 3.404 1.00 1.77 H new ATOM 0 HA LEU B 6 7.365 -0.646 5.004 1.00 0.74 H new ATOM 0 HB2 LEU B 6 4.615 0.329 5.982 1.00 2.07 H new ATOM 0 HB3 LEU B 6 6.016 -0.023 6.975 1.00 2.07 H new ATOM 0 HG LEU B 6 5.767 2.274 7.058 1.00 2.65 H new ATOM 0 HD11 LEU B 6 7.755 3.256 5.913 1.00 3.17 H new ATOM 0 HD12 LEU B 6 8.107 1.690 6.681 1.00 3.17 H new ATOM 0 HD13 LEU B 6 7.878 1.785 4.919 1.00 3.17 H new ATOM 0 HD21 LEU B 6 5.561 3.808 5.111 1.00 2.44 H new ATOM 0 HD22 LEU B 6 5.483 2.393 4.034 1.00 2.44 H new ATOM 0 HD23 LEU B 6 4.202 2.666 5.239 1.00 2.44 H new ATOM 418 N CYS B 7 5.692 -2.527 5.999 1.00 0.57 N ATOM 419 CA CYS B 7 5.099 -3.908 6.099 1.00 0.60 C ATOM 420 C CYS B 7 3.712 -3.947 6.798 1.00 0.68 C ATOM 421 O CYS B 7 3.315 -2.988 7.421 1.00 0.60 O ATOM 422 CB CYS B 7 6.137 -4.774 6.840 1.00 0.61 C ATOM 423 SG CYS B 7 5.996 -6.567 6.626 1.00 0.73 S ATOM 0 H CYS B 7 6.106 -2.173 6.861 1.00 0.57 H new ATOM 0 HA CYS B 7 4.897 -4.290 5.098 1.00 0.60 H new ATOM 0 HB2 CYS B 7 7.131 -4.469 6.513 1.00 0.61 H new ATOM 0 HB3 CYS B 7 6.069 -4.551 7.905 1.00 0.61 H new ATOM 429 N GLY B 8 3.038 -5.059 6.677 1.00 1.72 N ATOM 430 CA GLY B 8 1.657 -5.308 7.267 1.00 2.06 C ATOM 431 C GLY B 8 0.874 -4.120 7.813 1.00 2.13 C ATOM 432 O GLY B 8 0.169 -3.427 7.107 1.00 1.99 O ATOM 0 H GLY B 8 3.400 -5.862 6.164 1.00 1.72 H new ATOM 0 HA2 GLY B 8 1.048 -5.781 6.497 1.00 2.06 H new ATOM 0 HA3 GLY B 8 1.767 -6.032 8.075 1.00 2.06 H new ATOM 436 N ASP B 9 1.035 -3.917 9.067 1.00 2.36 N ATOM 437 CA ASP B 9 0.347 -2.802 9.784 1.00 2.55 C ATOM 438 C ASP B 9 0.855 -1.443 9.212 1.00 2.25 C ATOM 439 O ASP B 9 0.133 -0.591 8.740 1.00 2.10 O ATOM 440 CB ASP B 9 0.694 -3.093 11.267 1.00 2.99 C ATOM 441 CG ASP B 9 0.452 -4.565 11.530 1.00 4.28 C ATOM 442 OD1 ASP B 9 -0.688 -4.895 11.773 1.00 5.07 O ATOM 443 OD2 ASP B 9 1.450 -5.257 11.440 1.00 4.59 O ATOM 0 H ASP B 9 1.634 -4.490 9.661 1.00 2.36 H new ATOM 0 HA ASP B 9 -0.735 -2.735 9.667 1.00 2.55 H new ATOM 0 HB2 ASP B 9 1.733 -2.836 11.472 1.00 2.99 H new ATOM 0 HB3 ASP B 9 0.079 -2.483 11.928 1.00 2.99 H new ATOM 448 N HIS B 10 2.138 -1.267 9.242 1.00 2.17 N ATOM 449 CA HIS B 10 2.733 0.013 8.710 1.00 2.00 C ATOM 450 C HIS B 10 2.279 0.266 7.236 1.00 1.58 C ATOM 451 O HIS B 10 2.192 1.376 6.746 1.00 1.47 O ATOM 452 CB HIS B 10 4.246 -0.129 8.832 1.00 1.93 C ATOM 453 CG HIS B 10 4.667 -0.323 10.285 1.00 3.75 C ATOM 454 ND1 HIS B 10 5.892 -0.398 10.673 1.00 4.61 N ATOM 455 CD2 HIS B 10 3.937 -0.459 11.449 1.00 5.38 C ATOM 456 CE1 HIS B 10 5.939 -0.566 11.960 1.00 6.26 C ATOM 457 NE2 HIS B 10 4.740 -0.608 12.481 1.00 6.77 N ATOM 0 H HIS B 10 2.811 -1.941 9.607 1.00 2.17 H new ATOM 0 HA HIS B 10 2.391 0.879 9.277 1.00 2.00 H new ATOM 0 HB2 HIS B 10 4.583 -0.977 8.237 1.00 1.93 H new ATOM 0 HB3 HIS B 10 4.731 0.759 8.426 1.00 1.93 H new ATOM 0 HD2 HIS B 10 2.859 -0.445 11.505 1.00 5.38 H new ATOM 0 HE1 HIS B 10 6.853 -0.659 12.528 1.00 6.26 H new ATOM 0 HE2 HIS B 10 4.486 -0.728 13.461 1.00 6.77 H new ATOM 465 N LEU B 11 2.005 -0.819 6.570 1.00 1.51 N ATOM 466 CA LEU B 11 1.545 -0.805 5.146 1.00 1.17 C ATOM 467 C LEU B 11 0.083 -0.306 5.180 1.00 1.10 C ATOM 468 O LEU B 11 -0.237 0.657 4.513 1.00 0.88 O ATOM 469 CB LEU B 11 1.736 -2.255 4.627 1.00 1.13 C ATOM 470 CG LEU B 11 1.202 -2.461 3.209 1.00 0.92 C ATOM 471 CD1 LEU B 11 1.810 -1.426 2.273 1.00 0.40 C ATOM 472 CD2 LEU B 11 1.697 -3.828 2.744 1.00 1.07 C ATOM 0 H LEU B 11 2.083 -1.755 6.968 1.00 1.51 H new ATOM 0 HA LEU B 11 2.091 -0.148 4.469 1.00 1.17 H new ATOM 0 HB2 LEU B 11 2.797 -2.505 4.649 1.00 1.13 H new ATOM 0 HB3 LEU B 11 1.231 -2.946 5.303 1.00 1.13 H new ATOM 0 HG LEU B 11 0.115 -2.379 3.201 1.00 0.92 H new ATOM 0 HD11 LEU B 11 1.426 -1.578 1.264 1.00 0.40 H new ATOM 0 HD12 LEU B 11 1.545 -0.426 2.616 1.00 0.40 H new ATOM 0 HD13 LEU B 11 2.895 -1.533 2.268 1.00 0.40 H new ATOM 0 HD21 LEU B 11 1.339 -4.020 1.732 1.00 1.07 H new ATOM 0 HD22 LEU B 11 2.787 -3.842 2.752 1.00 1.07 H new ATOM 0 HD23 LEU B 11 1.319 -4.599 3.415 1.00 1.07 H new ATOM 484 N VAL B 12 -0.796 -0.926 5.921 1.00 1.32 N ATOM 485 CA VAL B 12 -2.211 -0.385 5.936 1.00 1.24 C ATOM 486 C VAL B 12 -2.207 1.110 6.360 1.00 1.24 C ATOM 487 O VAL B 12 -2.813 1.931 5.694 1.00 1.00 O ATOM 488 CB VAL B 12 -3.110 -1.203 6.923 1.00 1.60 C ATOM 489 CG1 VAL B 12 -2.456 -1.330 8.269 1.00 1.99 C ATOM 490 CG2 VAL B 12 -4.373 -0.385 7.171 1.00 1.44 C ATOM 0 H VAL B 12 -0.621 -1.749 6.498 1.00 1.32 H new ATOM 0 HA VAL B 12 -2.619 -0.478 4.930 1.00 1.24 H new ATOM 0 HB VAL B 12 -3.293 -2.187 6.490 1.00 1.60 H new ATOM 0 HG11 VAL B 12 -3.102 -1.902 8.935 1.00 1.99 H new ATOM 0 HG12 VAL B 12 -1.500 -1.842 8.162 1.00 1.99 H new ATOM 0 HG13 VAL B 12 -2.291 -0.338 8.688 1.00 1.99 H new ATOM 0 HG21 VAL B 12 -5.027 -0.924 7.857 1.00 1.44 H new ATOM 0 HG22 VAL B 12 -4.104 0.577 7.607 1.00 1.44 H new ATOM 0 HG23 VAL B 12 -4.892 -0.222 6.227 1.00 1.44 H new ATOM 500 N GLU B 13 -1.540 1.437 7.438 1.00 1.56 N ATOM 501 CA GLU B 13 -1.477 2.865 7.914 1.00 1.70 C ATOM 502 C GLU B 13 -1.158 3.743 6.680 1.00 1.50 C ATOM 503 O GLU B 13 -1.708 4.802 6.418 1.00 1.49 O ATOM 504 CB GLU B 13 -0.382 2.933 9.013 1.00 2.04 C ATOM 505 CG GLU B 13 -0.837 2.062 10.256 1.00 3.39 C ATOM 506 CD GLU B 13 -2.197 2.476 10.811 1.00 3.91 C ATOM 507 OE1 GLU B 13 -2.266 3.599 11.273 1.00 3.68 O ATOM 508 OE2 GLU B 13 -3.091 1.649 10.739 1.00 4.79 O ATOM 0 H GLU B 13 -1.029 0.773 8.019 1.00 1.56 H new ATOM 0 HA GLU B 13 -2.409 3.226 8.349 1.00 1.70 H new ATOM 0 HB2 GLU B 13 0.566 2.563 8.622 1.00 2.04 H new ATOM 0 HB3 GLU B 13 -0.220 3.967 9.318 1.00 2.04 H new ATOM 0 HG2 GLU B 13 -0.875 1.013 9.963 1.00 3.39 H new ATOM 0 HG3 GLU B 13 -0.089 2.146 11.044 1.00 3.39 H new ATOM 515 N ALA B 14 -0.231 3.245 5.902 1.00 1.38 N ATOM 516 CA ALA B 14 0.163 3.982 4.672 1.00 1.32 C ATOM 517 C ALA B 14 -1.019 3.976 3.699 1.00 1.07 C ATOM 518 O ALA B 14 -1.326 4.999 3.117 1.00 1.09 O ATOM 519 CB ALA B 14 1.436 3.286 4.108 1.00 1.34 C ATOM 0 H ALA B 14 0.264 2.368 6.066 1.00 1.38 H new ATOM 0 HA ALA B 14 0.405 5.028 4.861 1.00 1.32 H new ATOM 0 HB1 ALA B 14 1.759 3.798 3.202 1.00 1.34 H new ATOM 0 HB2 ALA B 14 2.232 3.326 4.851 1.00 1.34 H new ATOM 0 HB3 ALA B 14 1.209 2.245 3.876 1.00 1.34 H new ATOM 525 N LEU B 15 -1.658 2.853 3.513 1.00 0.85 N ATOM 526 CA LEU B 15 -2.832 2.840 2.585 1.00 0.60 C ATOM 527 C LEU B 15 -3.698 4.042 3.045 1.00 0.66 C ATOM 528 O LEU B 15 -4.091 4.812 2.211 1.00 0.86 O ATOM 529 CB LEU B 15 -3.591 1.476 2.718 1.00 0.38 C ATOM 530 CG LEU B 15 -2.721 0.311 2.207 1.00 0.64 C ATOM 531 CD1 LEU B 15 -3.558 -0.956 2.405 1.00 1.25 C ATOM 532 CD2 LEU B 15 -2.495 0.438 0.688 1.00 1.21 C ATOM 0 H LEU B 15 -1.428 1.961 3.951 1.00 0.85 H new ATOM 0 HA LEU B 15 -2.561 2.931 1.533 1.00 0.60 H new ATOM 0 HB2 LEU B 15 -3.860 1.305 3.760 1.00 0.38 H new ATOM 0 HB3 LEU B 15 -4.521 1.516 2.152 1.00 0.38 H new ATOM 0 HG LEU B 15 -1.764 0.300 2.728 1.00 0.64 H new ATOM 0 HD11 LEU B 15 -2.994 -1.822 2.060 1.00 1.25 H new ATOM 0 HD12 LEU B 15 -3.794 -1.074 3.462 1.00 1.25 H new ATOM 0 HD13 LEU B 15 -4.483 -0.874 1.834 1.00 1.25 H new ATOM 0 HD21 LEU B 15 -1.879 -0.392 0.341 1.00 1.21 H new ATOM 0 HD22 LEU B 15 -3.456 0.416 0.174 1.00 1.21 H new ATOM 0 HD23 LEU B 15 -1.990 1.380 0.473 1.00 1.21 H new ATOM 544 N TYR B 16 -3.964 4.201 4.322 1.00 0.64 N ATOM 545 CA TYR B 16 -4.800 5.383 4.794 1.00 0.60 C ATOM 546 C TYR B 16 -4.257 6.694 4.154 1.00 0.92 C ATOM 547 O TYR B 16 -4.969 7.407 3.479 1.00 1.01 O ATOM 548 CB TYR B 16 -4.715 5.575 6.325 1.00 0.53 C ATOM 549 CG TYR B 16 -5.064 4.366 7.176 1.00 1.52 C ATOM 550 CD1 TYR B 16 -5.696 3.232 6.708 1.00 2.35 C ATOM 551 CD2 TYR B 16 -4.707 4.437 8.499 1.00 2.26 C ATOM 552 CE1 TYR B 16 -5.956 2.187 7.578 1.00 3.46 C ATOM 553 CE2 TYR B 16 -4.969 3.396 9.349 1.00 3.23 C ATOM 554 CZ TYR B 16 -5.589 2.272 8.898 1.00 3.77 C ATOM 555 OH TYR B 16 -5.803 1.239 9.774 1.00 4.90 O ATOM 0 H TYR B 16 -3.646 3.575 5.062 1.00 0.64 H new ATOM 0 HA TYR B 16 -5.830 5.177 4.503 1.00 0.60 H new ATOM 0 HB2 TYR B 16 -3.701 5.888 6.575 1.00 0.53 H new ATOM 0 HB3 TYR B 16 -5.379 6.393 6.604 1.00 0.53 H new ATOM 0 HD1 TYR B 16 -5.986 3.160 5.670 1.00 2.35 H new ATOM 0 HD2 TYR B 16 -4.215 5.322 8.873 1.00 2.26 H new ATOM 0 HE1 TYR B 16 -6.451 1.298 7.216 1.00 3.46 H new ATOM 0 HE2 TYR B 16 -4.681 3.468 10.387 1.00 3.23 H new ATOM 0 HH TYR B 16 -4.997 1.094 10.313 1.00 4.90 H new ATOM 565 N LEU B 17 -2.999 6.939 4.430 1.00 1.31 N ATOM 566 CA LEU B 17 -2.258 8.150 3.912 1.00 1.69 C ATOM 567 C LEU B 17 -2.611 8.412 2.423 1.00 1.56 C ATOM 568 O LEU B 17 -2.846 9.528 2.001 1.00 1.93 O ATOM 569 CB LEU B 17 -0.745 7.840 4.167 1.00 1.89 C ATOM 570 CG LEU B 17 0.202 8.996 3.790 1.00 2.02 C ATOM 571 CD1 LEU B 17 1.553 8.685 4.432 1.00 3.30 C ATOM 572 CD2 LEU B 17 0.461 9.001 2.276 1.00 1.92 C ATOM 0 H LEU B 17 -2.428 6.329 5.015 1.00 1.31 H new ATOM 0 HA LEU B 17 -2.535 9.075 4.417 1.00 1.69 H new ATOM 0 HB2 LEU B 17 -0.606 7.599 5.221 1.00 1.89 H new ATOM 0 HB3 LEU B 17 -0.465 6.954 3.598 1.00 1.89 H new ATOM 0 HG LEU B 17 -0.235 9.942 4.109 1.00 2.02 H new ATOM 0 HD11 LEU B 17 2.261 9.479 4.193 1.00 3.30 H new ATOM 0 HD12 LEU B 17 1.435 8.618 5.514 1.00 3.30 H new ATOM 0 HD13 LEU B 17 1.928 7.736 4.048 1.00 3.30 H new ATOM 0 HD21 LEU B 17 1.131 9.823 2.024 1.00 1.92 H new ATOM 0 HD22 LEU B 17 0.919 8.056 1.982 1.00 1.92 H new ATOM 0 HD23 LEU B 17 -0.483 9.127 1.746 1.00 1.92 H new ATOM 584 N VAL B 18 -2.612 7.341 1.683 1.00 1.15 N ATOM 585 CA VAL B 18 -2.947 7.410 0.201 1.00 1.05 C ATOM 586 C VAL B 18 -4.499 7.539 -0.084 1.00 1.19 C ATOM 587 O VAL B 18 -4.987 8.407 -0.785 1.00 1.36 O ATOM 588 CB VAL B 18 -2.355 6.125 -0.448 1.00 0.76 C ATOM 589 CG1 VAL B 18 -2.582 6.152 -1.968 1.00 0.75 C ATOM 590 CG2 VAL B 18 -0.840 6.081 -0.217 1.00 1.62 C ATOM 0 H VAL B 18 -2.396 6.406 2.027 1.00 1.15 H new ATOM 0 HA VAL B 18 -2.513 8.312 -0.230 1.00 1.05 H new ATOM 0 HB VAL B 18 -2.844 5.260 -0.000 1.00 0.76 H new ATOM 0 HG11 VAL B 18 -2.165 5.249 -2.414 1.00 0.75 H new ATOM 0 HG12 VAL B 18 -3.651 6.199 -2.175 1.00 0.75 H new ATOM 0 HG13 VAL B 18 -2.091 7.027 -2.394 1.00 0.75 H new ATOM 0 HG21 VAL B 18 -0.429 5.180 -0.672 1.00 1.62 H new ATOM 0 HG22 VAL B 18 -0.378 6.959 -0.668 1.00 1.62 H new ATOM 0 HG23 VAL B 18 -0.635 6.072 0.854 1.00 1.62 H new ATOM 600 N CYS B 19 -5.215 6.621 0.485 1.00 1.16 N ATOM 601 CA CYS B 19 -6.705 6.422 0.445 1.00 1.36 C ATOM 602 C CYS B 19 -7.712 7.619 0.581 1.00 1.54 C ATOM 603 O CYS B 19 -8.467 7.740 1.539 1.00 2.13 O ATOM 604 CB CYS B 19 -6.894 5.327 1.523 1.00 2.06 C ATOM 605 SG CYS B 19 -6.508 3.613 1.104 1.00 1.31 S ATOM 0 H CYS B 19 -4.768 5.902 1.054 1.00 1.16 H new ATOM 0 HA CYS B 19 -6.993 6.185 -0.579 1.00 1.36 H new ATOM 0 HB2 CYS B 19 -6.282 5.602 2.382 1.00 2.06 H new ATOM 0 HB3 CYS B 19 -7.934 5.361 1.848 1.00 2.06 H new ATOM 611 N GLY B 20 -7.730 8.479 -0.393 1.00 1.39 N ATOM 612 CA GLY B 20 -8.663 9.677 -0.377 1.00 1.97 C ATOM 613 C GLY B 20 -10.157 9.374 -0.632 1.00 1.93 C ATOM 614 O GLY B 20 -11.028 9.897 0.039 1.00 2.36 O ATOM 0 H GLY B 20 -7.136 8.417 -1.220 1.00 1.39 H new ATOM 0 HA2 GLY B 20 -8.573 10.170 0.591 1.00 1.97 H new ATOM 0 HA3 GLY B 20 -8.323 10.388 -1.130 1.00 1.97 H new ATOM 618 N GLU B 21 -10.420 8.532 -1.579 1.00 1.77 N ATOM 619 CA GLU B 21 -11.815 8.110 -1.992 1.00 2.01 C ATOM 620 C GLU B 21 -12.320 6.699 -1.553 1.00 1.70 C ATOM 621 O GLU B 21 -13.500 6.472 -1.353 1.00 1.84 O ATOM 622 CB GLU B 21 -11.859 8.228 -3.540 1.00 2.57 C ATOM 623 CG GLU B 21 -10.507 7.705 -4.210 1.00 2.39 C ATOM 624 CD GLU B 21 -10.024 6.370 -3.669 1.00 2.16 C ATOM 625 OE1 GLU B 21 -10.588 5.367 -4.054 1.00 2.87 O ATOM 626 OE2 GLU B 21 -9.106 6.447 -2.870 1.00 1.87 O ATOM 0 H GLU B 21 -9.688 8.081 -2.129 1.00 1.77 H new ATOM 0 HA GLU B 21 -12.499 8.770 -1.459 1.00 2.01 H new ATOM 0 HB2 GLU B 21 -12.702 7.654 -3.925 1.00 2.57 H new ATOM 0 HB3 GLU B 21 -12.026 9.268 -3.821 1.00 2.57 H new ATOM 0 HG2 GLU B 21 -10.658 7.616 -5.286 1.00 2.39 H new ATOM 0 HG3 GLU B 21 -9.726 8.451 -4.058 1.00 2.39 H new ATOM 633 N ARG B 22 -11.392 5.816 -1.401 1.00 1.41 N ATOM 634 CA ARG B 22 -11.542 4.387 -1.009 1.00 1.25 C ATOM 635 C ARG B 22 -12.618 3.748 -0.094 1.00 1.07 C ATOM 636 O ARG B 22 -13.389 4.320 0.659 1.00 1.64 O ATOM 637 CB ARG B 22 -10.122 3.957 -0.469 1.00 1.69 C ATOM 638 CG ARG B 22 -10.033 3.987 1.097 1.00 2.24 C ATOM 639 CD ARG B 22 -10.161 5.402 1.647 1.00 2.23 C ATOM 640 NE ARG B 22 -11.604 5.784 1.739 1.00 2.18 N ATOM 641 CZ ARG B 22 -12.017 6.949 1.479 1.00 3.33 C ATOM 642 NH1 ARG B 22 -11.260 7.931 1.659 1.00 4.26 N ATOM 643 NH2 ARG B 22 -13.179 7.044 1.043 1.00 3.88 N ATOM 0 H ARG B 22 -10.413 6.059 -1.552 1.00 1.41 H new ATOM 0 HA ARG B 22 -11.967 4.005 -1.938 1.00 1.25 H new ATOM 0 HB2 ARG B 22 -9.893 2.952 -0.822 1.00 1.69 H new ATOM 0 HB3 ARG B 22 -9.364 4.621 -0.884 1.00 1.69 H new ATOM 0 HG2 ARG B 22 -10.821 3.362 1.517 1.00 2.24 H new ATOM 0 HG3 ARG B 22 -9.082 3.559 1.415 1.00 2.24 H new ATOM 0 HD2 ARG B 22 -9.696 5.462 2.631 1.00 2.23 H new ATOM 0 HD3 ARG B 22 -9.631 6.102 1.001 1.00 2.23 H new ATOM 0 HE ARG B 22 -12.281 5.076 2.023 1.00 2.18 H new ATOM 0 HH11 ARG B 22 -10.315 7.788 2.014 1.00 4.26 H new ATOM 0 HH12 ARG B 22 -11.589 8.874 1.450 1.00 4.26 H new ATOM 0 HH21 ARG B 22 -13.745 6.205 0.913 1.00 3.88 H new ATOM 0 HH22 ARG B 22 -13.565 7.960 0.816 1.00 3.88 H new ATOM 657 N GLY B 23 -12.501 2.468 -0.294 1.00 1.12 N ATOM 658 CA GLY B 23 -13.267 1.323 0.321 1.00 1.63 C ATOM 659 C GLY B 23 -12.248 0.275 0.825 1.00 1.35 C ATOM 660 O GLY B 23 -12.451 -0.332 1.849 1.00 1.39 O ATOM 0 H GLY B 23 -11.805 2.120 -0.954 1.00 1.12 H new ATOM 0 HA2 GLY B 23 -13.885 1.679 1.145 1.00 1.63 H new ATOM 0 HA3 GLY B 23 -13.939 0.878 -0.413 1.00 1.63 H new ATOM 664 N PHE B 24 -11.205 0.135 0.035 1.00 1.56 N ATOM 665 CA PHE B 24 -10.001 -0.784 0.199 1.00 1.36 C ATOM 666 C PHE B 24 -10.086 -2.136 -0.578 1.00 1.57 C ATOM 667 O PHE B 24 -11.119 -2.759 -0.681 1.00 2.42 O ATOM 668 CB PHE B 24 -9.727 -1.130 1.722 1.00 1.32 C ATOM 669 CG PHE B 24 -9.162 0.072 2.512 1.00 1.31 C ATOM 670 CD1 PHE B 24 -7.798 0.298 2.575 1.00 1.70 C ATOM 671 CD2 PHE B 24 -9.998 0.951 3.168 1.00 2.33 C ATOM 672 CE1 PHE B 24 -7.294 1.377 3.278 1.00 2.03 C ATOM 673 CE2 PHE B 24 -9.502 2.027 3.868 1.00 2.55 C ATOM 674 CZ PHE B 24 -8.148 2.242 3.925 1.00 2.00 C ATOM 0 H PHE B 24 -11.130 0.687 -0.820 1.00 1.56 H new ATOM 0 HA PHE B 24 -9.187 -0.201 -0.232 1.00 1.36 H new ATOM 0 HB2 PHE B 24 -10.655 -1.462 2.188 1.00 1.32 H new ATOM 0 HB3 PHE B 24 -9.025 -1.961 1.781 1.00 1.32 H new ATOM 0 HD1 PHE B 24 -7.121 -0.375 2.070 1.00 1.70 H new ATOM 0 HD2 PHE B 24 -11.066 0.791 3.132 1.00 2.33 H new ATOM 0 HE1 PHE B 24 -6.227 1.542 3.320 1.00 2.03 H new ATOM 0 HE2 PHE B 24 -10.178 2.702 4.372 1.00 2.55 H new ATOM 0 HZ PHE B 24 -7.754 3.085 4.474 1.00 2.00 H new ATOM 684 N PHE B 25 -8.972 -2.566 -1.103 1.00 0.88 N ATOM 685 CA PHE B 25 -8.878 -3.857 -1.888 1.00 1.14 C ATOM 686 C PHE B 25 -8.141 -4.979 -1.083 1.00 0.72 C ATOM 687 O PHE B 25 -7.301 -5.713 -1.564 1.00 0.77 O ATOM 688 CB PHE B 25 -8.161 -3.423 -3.204 1.00 1.51 C ATOM 689 CG PHE B 25 -8.086 -4.476 -4.323 1.00 2.78 C ATOM 690 CD1 PHE B 25 -7.127 -5.467 -4.331 1.00 4.33 C ATOM 691 CD2 PHE B 25 -8.996 -4.435 -5.358 1.00 2.86 C ATOM 692 CE1 PHE B 25 -7.073 -6.395 -5.345 1.00 5.68 C ATOM 693 CE2 PHE B 25 -8.948 -5.363 -6.381 1.00 4.13 C ATOM 694 CZ PHE B 25 -7.984 -6.346 -6.374 1.00 5.49 C ATOM 0 H PHE B 25 -8.086 -2.067 -1.024 1.00 0.88 H new ATOM 0 HA PHE B 25 -9.843 -4.317 -2.099 1.00 1.14 H new ATOM 0 HB2 PHE B 25 -8.671 -2.543 -3.597 1.00 1.51 H new ATOM 0 HB3 PHE B 25 -7.145 -3.117 -2.954 1.00 1.51 H new ATOM 0 HD1 PHE B 25 -6.406 -5.515 -3.528 1.00 4.33 H new ATOM 0 HD2 PHE B 25 -9.756 -3.668 -5.369 1.00 2.86 H new ATOM 0 HE1 PHE B 25 -6.314 -7.163 -5.333 1.00 5.68 H new ATOM 0 HE2 PHE B 25 -9.667 -5.317 -7.186 1.00 4.13 H new ATOM 0 HZ PHE B 25 -7.944 -7.074 -7.171 1.00 5.49 H new ATOM 704 N TYR B 26 -8.469 -5.117 0.172 1.00 1.06 N ATOM 705 CA TYR B 26 -7.787 -6.183 0.990 1.00 1.59 C ATOM 706 C TYR B 26 -7.998 -7.614 0.436 1.00 1.75 C ATOM 707 O TYR B 26 -8.990 -8.271 0.678 1.00 2.36 O ATOM 708 CB TYR B 26 -8.304 -6.037 2.455 1.00 2.40 C ATOM 709 CG TYR B 26 -7.675 -4.762 3.035 1.00 2.45 C ATOM 710 CD1 TYR B 26 -6.298 -4.625 3.084 1.00 1.42 C ATOM 711 CD2 TYR B 26 -8.458 -3.731 3.499 1.00 3.94 C ATOM 712 CE1 TYR B 26 -5.721 -3.474 3.584 1.00 2.28 C ATOM 713 CE2 TYR B 26 -7.870 -2.583 3.998 1.00 4.50 C ATOM 714 CZ TYR B 26 -6.508 -2.451 4.039 1.00 3.74 C ATOM 715 OH TYR B 26 -5.938 -1.299 4.521 1.00 4.66 O ATOM 0 H TYR B 26 -9.163 -4.556 0.666 1.00 1.06 H new ATOM 0 HA TYR B 26 -6.708 -6.039 0.945 1.00 1.59 H new ATOM 0 HB2 TYR B 26 -9.392 -5.972 2.474 1.00 2.40 H new ATOM 0 HB3 TYR B 26 -8.026 -6.907 3.049 1.00 2.40 H new ATOM 0 HD1 TYR B 26 -5.668 -5.427 2.727 1.00 1.42 H new ATOM 0 HD2 TYR B 26 -9.534 -3.818 3.474 1.00 3.94 H new ATOM 0 HE1 TYR B 26 -4.645 -3.381 3.616 1.00 2.28 H new ATOM 0 HE2 TYR B 26 -8.494 -1.779 4.360 1.00 4.50 H new ATOM 0 HH TYR B 26 -6.368 -0.523 4.105 1.00 4.66 H new