USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 338 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 45 THR OG1 : rot -51:sc= 0.467 USER MOD Set 1.2: A 46 HIS : no HD1:sc= 0 K(o=0.47,f=-0.27) USER MOD Set 2.1: A 35 THR OG1 : rot -101:sc= 0.615 USER MOD Set 2.2: A 38 GLN :FLIP amide:sc= 1.05 F(o=-0.21,f=1.7) USER MOD Set 3.1: A 11 GLN :FLIP amide:sc= -1.38 F(o=-9!,f=-3.5) USER MOD Set 3.2: A 15 GLN : amide:sc= -0.0602 K(o=-3.5,f=-4) USER MOD Set 3.3: A 36 MET CE :methyl 144:sc= -2.05 (180deg=-4.03!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0694 X(o=-0.069,f=-0.22) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 12 GLN : amide:sc= -0.986 K(o=-0.99,f=-2.6!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.427 F(o=-1,f=-0.43) USER MOD Single : A 17 MET CE :methyl 179:sc= -2.01 (180deg=-2.02) USER MOD Single : A 19 MET CE :methyl -175:sc= 0 (180deg=-0.0264) USER MOD Single : A 22 THR OG1 : rot -1:sc= 0.322! USER MOD Single : A 25 HIS : no HD1:sc= -14.2! C(o=-14!,f=-14!) USER MOD Single : A 27 MET CE :methyl -171:sc= -2.65! (180deg=-2.93!) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.387 F(o=-1.2,f=-0.39) USER MOD Single : A 33 THR OG1 : rot -24:sc= 0.689 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 42 TYR OH : rot 180:sc= -0.447 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.046 12.344 -1.835 1.00 0.00 N ATOM 2 CA GLY A 1 0.234 13.556 -2.613 1.00 0.00 C ATOM 3 C GLY A 1 -1.096 14.282 -2.826 1.00 0.00 C ATOM 4 O GLY A 1 -1.506 15.091 -1.995 1.00 0.00 O ATOM 0 H1 GLY A 1 0.962 11.870 -1.704 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.354 12.586 -0.906 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.605 11.707 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.935 14.216 -2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.676 13.308 -3.578 1.00 0.00 H new ATOM 8 N SER A 2 -1.732 13.968 -3.945 1.00 0.00 N ATOM 9 CA SER A 2 -3.007 14.580 -4.278 1.00 0.00 C ATOM 10 C SER A 2 -4.086 14.107 -3.301 1.00 0.00 C ATOM 11 O SER A 2 -4.077 12.955 -2.870 1.00 0.00 O ATOM 12 CB SER A 2 -3.415 14.255 -5.716 1.00 0.00 C ATOM 13 OG SER A 2 -3.717 12.873 -5.886 1.00 0.00 O ATOM 0 H SER A 2 -1.388 13.298 -4.633 1.00 0.00 H new ATOM 0 HA SER A 2 -2.899 15.661 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.285 14.852 -5.990 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.609 14.536 -6.394 1.00 0.00 H new ATOM 0 HG SER A 2 -3.975 12.707 -6.817 1.00 0.00 H new ATOM 19 N SER A 3 -4.990 15.021 -2.979 1.00 0.00 N ATOM 20 CA SER A 3 -6.073 14.712 -2.061 1.00 0.00 C ATOM 21 C SER A 3 -7.137 13.873 -2.771 1.00 0.00 C ATOM 22 O SER A 3 -7.916 14.396 -3.566 1.00 0.00 O ATOM 23 CB SER A 3 -6.695 15.990 -1.494 1.00 0.00 C ATOM 24 OG SER A 3 -6.014 16.443 -0.327 1.00 0.00 O ATOM 0 H SER A 3 -4.994 15.976 -3.338 1.00 0.00 H new ATOM 0 HA SER A 3 -5.664 14.139 -1.229 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.673 16.772 -2.253 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.743 15.808 -1.255 1.00 0.00 H new ATOM 0 HG SER A 3 -6.440 17.261 0.003 1.00 0.00 H new ATOM 30 N GLY A 4 -7.135 12.586 -2.458 1.00 0.00 N ATOM 31 CA GLY A 4 -8.091 11.669 -3.055 1.00 0.00 C ATOM 32 C GLY A 4 -8.860 10.900 -1.979 1.00 0.00 C ATOM 33 O GLY A 4 -8.509 9.767 -1.650 1.00 0.00 O ATOM 0 H GLY A 4 -6.486 12.156 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.791 12.224 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.569 10.967 -3.706 1.00 0.00 H new ATOM 37 N SER A 5 -9.894 11.545 -1.460 1.00 0.00 N ATOM 38 CA SER A 5 -10.715 10.936 -0.428 1.00 0.00 C ATOM 39 C SER A 5 -10.941 9.456 -0.744 1.00 0.00 C ATOM 40 O SER A 5 -10.593 8.588 0.055 1.00 0.00 O ATOM 41 CB SER A 5 -12.056 11.660 -0.292 1.00 0.00 C ATOM 42 OG SER A 5 -12.446 11.811 1.070 1.00 0.00 O ATOM 0 H SER A 5 -10.182 12.484 -1.735 1.00 0.00 H new ATOM 0 HA SER A 5 -10.188 11.022 0.522 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.987 12.642 -0.760 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.824 11.104 -0.829 1.00 0.00 H new ATOM 0 HG SER A 5 -13.306 12.279 1.114 1.00 0.00 H new ATOM 48 N SER A 6 -11.521 9.215 -1.910 1.00 0.00 N ATOM 49 CA SER A 6 -11.796 7.855 -2.342 1.00 0.00 C ATOM 50 C SER A 6 -11.208 7.618 -3.734 1.00 0.00 C ATOM 51 O SER A 6 -11.780 8.048 -4.735 1.00 0.00 O ATOM 52 CB SER A 6 -13.300 7.573 -2.346 1.00 0.00 C ATOM 53 OG SER A 6 -13.582 6.180 -2.447 1.00 0.00 O ATOM 0 H SER A 6 -11.808 9.938 -2.569 1.00 0.00 H new ATOM 0 HA SER A 6 -11.326 7.170 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.745 7.968 -1.433 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.765 8.098 -3.180 1.00 0.00 H new ATOM 0 HG SER A 6 -14.552 6.042 -2.445 1.00 0.00 H new ATOM 59 N GLY A 7 -10.073 6.935 -3.753 1.00 0.00 N ATOM 60 CA GLY A 7 -9.401 6.636 -5.007 1.00 0.00 C ATOM 61 C GLY A 7 -7.998 6.078 -4.757 1.00 0.00 C ATOM 62 O GLY A 7 -7.016 6.818 -4.796 1.00 0.00 O ATOM 0 H GLY A 7 -9.602 6.580 -2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.988 5.914 -5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.334 7.540 -5.613 1.00 0.00 H new ATOM 66 N VAL A 8 -7.949 4.778 -4.506 1.00 0.00 N ATOM 67 CA VAL A 8 -6.683 4.113 -4.250 1.00 0.00 C ATOM 68 C VAL A 8 -5.741 4.345 -5.434 1.00 0.00 C ATOM 69 O VAL A 8 -6.003 5.198 -6.281 1.00 0.00 O ATOM 70 CB VAL A 8 -6.921 2.630 -3.957 1.00 0.00 C ATOM 71 CG1 VAL A 8 -7.006 1.822 -5.254 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.835 2.073 -3.034 1.00 0.00 C ATOM 0 H VAL A 8 -8.766 4.168 -4.474 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.203 4.533 -3.366 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.877 2.539 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -7.175 0.771 -5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.831 2.195 -5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.073 1.923 -5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.027 1.018 -2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.861 2.183 -3.510 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.842 2.621 -2.092 1.00 0.00 H new ATOM 82 N ASN A 9 -4.666 3.572 -5.454 1.00 0.00 N ATOM 83 CA ASN A 9 -3.684 3.682 -6.519 1.00 0.00 C ATOM 84 C ASN A 9 -3.221 2.282 -6.928 1.00 0.00 C ATOM 85 O ASN A 9 -3.091 1.397 -6.084 1.00 0.00 O ATOM 86 CB ASN A 9 -2.457 4.470 -6.057 1.00 0.00 C ATOM 87 CG ASN A 9 -2.504 5.910 -6.572 1.00 0.00 C ATOM 88 OD1 ASN A 9 -2.726 6.171 -7.743 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.284 6.827 -5.635 1.00 0.00 N ATOM 0 H ASN A 9 -4.453 2.866 -4.749 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.151 4.200 -7.356 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.410 4.471 -4.968 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.551 3.981 -6.415 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.295 7.818 -5.878 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.104 6.540 -4.673 1.00 0.00 H new ATOM 96 N GLN A 10 -2.986 2.126 -8.222 1.00 0.00 N ATOM 97 CA GLN A 10 -2.540 0.849 -8.753 1.00 0.00 C ATOM 98 C GLN A 10 -1.036 0.677 -8.530 1.00 0.00 C ATOM 99 O GLN A 10 -0.592 -0.359 -8.037 1.00 0.00 O ATOM 100 CB GLN A 10 -2.893 0.718 -10.235 1.00 0.00 C ATOM 101 CG GLN A 10 -4.361 0.325 -10.416 1.00 0.00 C ATOM 102 CD GLN A 10 -4.722 0.223 -11.900 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.931 0.520 -12.780 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.958 -0.214 -12.127 1.00 0.00 N ATOM 0 H GLN A 10 -3.096 2.863 -8.919 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.060 0.054 -8.218 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.700 1.663 -10.743 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.252 -0.031 -10.700 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.549 -0.630 -9.926 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.001 1.063 -9.932 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.569 -0.445 -11.344 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.294 -0.318 -13.084 1.00 0.00 H new ATOM 113 N GLN A 11 -0.293 1.709 -8.904 1.00 0.00 N ATOM 114 CA GLN A 11 1.151 1.685 -8.752 1.00 0.00 C ATOM 115 C GLN A 11 1.535 1.009 -7.434 1.00 0.00 C ATOM 116 O GLN A 11 2.052 -0.107 -7.432 1.00 0.00 O ATOM 117 CB GLN A 11 1.734 3.098 -8.833 1.00 0.00 C ATOM 118 CG GLN A 11 3.119 3.082 -9.485 1.00 0.00 C ATOM 119 CD GLN A 11 4.195 3.537 -8.497 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.272 2.790 -7.399 1.00 0.00 O flip ATOM 121 NE2 GLN A 11 4.908 4.502 -8.716 1.00 0.00 N flip ATOM 0 H GLN A 11 -0.665 2.567 -9.312 1.00 0.00 H new ATOM 0 HA GLN A 11 1.574 1.105 -9.572 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.065 3.739 -9.407 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.804 3.525 -7.832 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.347 2.076 -9.839 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.122 3.735 -10.358 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.797 5.033 -9.580 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.616 4.778 -8.035 1.00 0.00 H new ATOM 130 N GLN A 12 1.268 1.714 -6.344 1.00 0.00 N ATOM 131 CA GLN A 12 1.579 1.195 -5.023 1.00 0.00 C ATOM 132 C GLN A 12 1.011 -0.216 -4.860 1.00 0.00 C ATOM 133 O GLN A 12 1.726 -1.133 -4.458 1.00 0.00 O ATOM 134 CB GLN A 12 1.052 2.128 -3.930 1.00 0.00 C ATOM 135 CG GLN A 12 1.978 3.331 -3.743 1.00 0.00 C ATOM 136 CD GLN A 12 1.381 4.587 -4.382 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.614 5.318 -3.778 1.00 0.00 O ATOM 138 NE2 GLN A 12 1.775 4.795 -5.635 1.00 0.00 N ATOM 0 H GLN A 12 0.840 2.640 -6.349 1.00 0.00 H new ATOM 0 HA GLN A 12 2.663 1.143 -4.920 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.051 2.472 -4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.966 1.582 -2.991 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.145 3.504 -2.680 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.950 3.119 -4.188 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.420 4.143 -6.082 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.433 5.607 -6.149 1.00 0.00 H new ATOM 147 N LEU A 13 -0.268 -0.346 -5.179 1.00 0.00 N ATOM 148 CA LEU A 13 -0.939 -1.631 -5.073 1.00 0.00 C ATOM 149 C LEU A 13 -0.070 -2.710 -5.721 1.00 0.00 C ATOM 150 O LEU A 13 0.452 -3.587 -5.035 1.00 0.00 O ATOM 151 CB LEU A 13 -2.351 -1.547 -5.654 1.00 0.00 C ATOM 152 CG LEU A 13 -3.048 -2.883 -5.919 1.00 0.00 C ATOM 153 CD1 LEU A 13 -3.860 -3.329 -4.700 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.906 -2.813 -7.184 1.00 0.00 C ATOM 0 H LEU A 13 -0.858 0.417 -5.511 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.066 -1.910 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.970 -0.966 -4.970 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.304 -0.992 -6.591 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.282 -3.639 -6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.345 -4.281 -4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.196 -3.445 -3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.617 -2.579 -4.473 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.390 -3.776 -7.349 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.666 -2.040 -7.066 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.274 -2.573 -8.039 1.00 0.00 H new ATOM 166 N GLN A 14 0.058 -2.611 -7.036 1.00 0.00 N ATOM 167 CA GLN A 14 0.855 -3.568 -7.785 1.00 0.00 C ATOM 168 C GLN A 14 2.258 -3.677 -7.183 1.00 0.00 C ATOM 169 O GLN A 14 2.755 -4.779 -6.954 1.00 0.00 O ATOM 170 CB GLN A 14 0.922 -3.187 -9.265 1.00 0.00 C ATOM 171 CG GLN A 14 0.340 -4.297 -10.143 1.00 0.00 C ATOM 172 CD GLN A 14 1.151 -5.587 -10.007 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.655 -6.446 -9.121 1.00 0.00 O flip ATOM 174 NE2 GLN A 14 2.160 -5.789 -10.662 1.00 0.00 N flip ATOM 0 H GLN A 14 -0.377 -1.883 -7.602 1.00 0.00 H new ATOM 0 HA GLN A 14 0.374 -4.544 -7.716 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.372 -2.261 -9.431 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.957 -2.998 -9.549 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.696 -4.483 -9.860 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.333 -3.976 -11.185 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.486 -5.087 -11.326 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.677 -6.660 -10.546 1.00 0.00 H new ATOM 183 N GLN A 15 2.856 -2.520 -6.944 1.00 0.00 N ATOM 184 CA GLN A 15 4.192 -2.471 -6.374 1.00 0.00 C ATOM 185 C GLN A 15 4.289 -3.412 -5.171 1.00 0.00 C ATOM 186 O GLN A 15 5.125 -4.315 -5.152 1.00 0.00 O ATOM 187 CB GLN A 15 4.569 -1.041 -5.983 1.00 0.00 C ATOM 188 CG GLN A 15 5.423 -0.383 -7.069 1.00 0.00 C ATOM 189 CD GLN A 15 6.903 -0.386 -6.680 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.390 -1.273 -5.998 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.588 0.653 -7.149 1.00 0.00 N ATOM 0 H GLN A 15 2.440 -1.608 -7.135 1.00 0.00 H new ATOM 0 HA GLN A 15 4.902 -2.805 -7.131 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.665 -0.454 -5.821 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.116 -1.050 -5.040 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.290 -0.913 -8.012 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.088 0.642 -7.229 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.118 1.360 -7.714 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.583 0.743 -6.943 1.00 0.00 H new ATOM 200 N LEU A 16 3.424 -3.168 -4.198 1.00 0.00 N ATOM 201 CA LEU A 16 3.403 -3.983 -2.995 1.00 0.00 C ATOM 202 C LEU A 16 2.994 -5.412 -3.358 1.00 0.00 C ATOM 203 O LEU A 16 3.712 -6.363 -3.053 1.00 0.00 O ATOM 204 CB LEU A 16 2.512 -3.341 -1.929 1.00 0.00 C ATOM 205 CG LEU A 16 2.797 -1.871 -1.613 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.672 -1.263 -0.774 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.163 -1.709 -0.944 1.00 0.00 C ATOM 0 H LEU A 16 2.733 -2.418 -4.218 1.00 0.00 H new ATOM 0 HA LEU A 16 4.399 -4.038 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.474 -3.428 -2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.610 -3.916 -1.008 1.00 0.00 H new ATOM 0 HG LEU A 16 2.832 -1.320 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.899 -0.218 -0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.733 -1.326 -1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.581 -1.811 0.164 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.341 -0.655 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.182 -2.276 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.941 -2.080 -1.611 1.00 0.00 H new ATOM 219 N MET A 17 1.843 -5.517 -4.005 1.00 0.00 N ATOM 220 CA MET A 17 1.331 -6.814 -4.414 1.00 0.00 C ATOM 221 C MET A 17 2.449 -7.693 -4.979 1.00 0.00 C ATOM 222 O MET A 17 2.430 -8.911 -4.812 1.00 0.00 O ATOM 223 CB MET A 17 0.246 -6.623 -5.476 1.00 0.00 C ATOM 224 CG MET A 17 -1.089 -6.240 -4.833 1.00 0.00 C ATOM 225 SD MET A 17 -2.226 -7.613 -4.924 1.00 0.00 S ATOM 226 CE MET A 17 -3.087 -7.203 -6.433 1.00 0.00 C ATOM 0 H MET A 17 1.250 -4.726 -4.256 1.00 0.00 H new ATOM 0 HA MET A 17 0.912 -7.310 -3.538 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.552 -5.847 -6.178 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.127 -7.542 -6.049 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.933 -5.955 -3.793 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.511 -5.373 -5.341 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.828 -7.973 -6.650 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.587 -6.241 -6.317 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.373 -7.144 -7.255 1.00 0.00 H new ATOM 236 N ASP A 18 3.397 -7.039 -5.635 1.00 0.00 N ATOM 237 CA ASP A 18 4.521 -7.746 -6.225 1.00 0.00 C ATOM 238 C ASP A 18 5.342 -8.406 -5.116 1.00 0.00 C ATOM 239 O ASP A 18 5.699 -9.579 -5.218 1.00 0.00 O ATOM 240 CB ASP A 18 5.438 -6.785 -6.984 1.00 0.00 C ATOM 241 CG ASP A 18 5.983 -7.321 -8.309 1.00 0.00 C ATOM 242 OD1 ASP A 18 5.170 -7.891 -9.068 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.201 -7.149 -8.533 1.00 0.00 O ATOM 0 H ASP A 18 3.410 -6.028 -5.771 1.00 0.00 H new ATOM 0 HA ASP A 18 4.126 -8.490 -6.917 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.890 -5.863 -7.180 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.279 -6.525 -6.341 1.00 0.00 H new ATOM 248 N MET A 19 5.617 -7.625 -4.082 1.00 0.00 N ATOM 249 CA MET A 19 6.390 -8.119 -2.955 1.00 0.00 C ATOM 250 C MET A 19 5.828 -9.449 -2.447 1.00 0.00 C ATOM 251 O MET A 19 6.568 -10.277 -1.918 1.00 0.00 O ATOM 252 CB MET A 19 6.362 -7.088 -1.825 1.00 0.00 C ATOM 253 CG MET A 19 7.154 -5.836 -2.206 1.00 0.00 C ATOM 254 SD MET A 19 8.462 -5.557 -1.024 1.00 0.00 S ATOM 255 CE MET A 19 7.499 -5.045 0.389 1.00 0.00 C ATOM 0 H MET A 19 5.318 -6.653 -4.001 1.00 0.00 H new ATOM 0 HA MET A 19 7.416 -8.281 -3.285 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.330 -6.816 -1.601 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.780 -7.525 -0.918 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.574 -5.952 -3.205 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.491 -4.972 -2.237 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.168 -4.745 1.196 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.865 -4.203 0.111 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.876 -5.874 0.724 1.00 0.00 H new ATOM 265 N GLY A 20 4.525 -9.611 -2.626 1.00 0.00 N ATOM 266 CA GLY A 20 3.856 -10.826 -2.192 1.00 0.00 C ATOM 267 C GLY A 20 2.834 -10.527 -1.094 1.00 0.00 C ATOM 268 O GLY A 20 3.010 -10.937 0.052 1.00 0.00 O ATOM 0 H GLY A 20 3.915 -8.922 -3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.357 -11.294 -3.041 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.593 -11.539 -1.823 1.00 0.00 H new ATOM 272 N PHE A 21 1.787 -9.813 -1.483 1.00 0.00 N ATOM 273 CA PHE A 21 0.736 -9.454 -0.546 1.00 0.00 C ATOM 274 C PHE A 21 -0.647 -9.691 -1.156 1.00 0.00 C ATOM 275 O PHE A 21 -0.758 -10.086 -2.316 1.00 0.00 O ATOM 276 CB PHE A 21 0.898 -7.964 -0.242 1.00 0.00 C ATOM 277 CG PHE A 21 1.999 -7.652 0.774 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.076 -8.360 1.932 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.901 -6.666 0.518 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.098 -8.071 2.875 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.923 -6.377 1.461 1.00 0.00 C ATOM 282 CZ PHE A 21 4.000 -7.085 2.619 1.00 0.00 C ATOM 0 H PHE A 21 1.644 -9.474 -2.434 1.00 0.00 H new ATOM 0 HA PHE A 21 0.816 -10.064 0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.114 -7.436 -1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.049 -7.575 0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.360 -9.142 2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.840 -6.103 -0.402 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.159 -8.634 3.795 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.639 -5.595 1.258 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.777 -6.865 3.336 1.00 0.00 H new ATOM 292 N THR A 22 -1.666 -9.439 -0.348 1.00 0.00 N ATOM 293 CA THR A 22 -3.037 -9.619 -0.794 1.00 0.00 C ATOM 294 C THR A 22 -3.634 -8.282 -1.236 1.00 0.00 C ATOM 295 O THR A 22 -3.535 -7.286 -0.520 1.00 0.00 O ATOM 296 CB THR A 22 -3.818 -10.289 0.339 1.00 0.00 C ATOM 297 OG1 THR A 22 -4.041 -9.238 1.275 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.974 -11.304 1.111 1.00 0.00 C ATOM 0 H THR A 22 -1.570 -9.112 0.613 1.00 0.00 H new ATOM 0 HA THR A 22 -3.087 -10.266 -1.670 1.00 0.00 H new ATOM 0 HB THR A 22 -4.698 -10.786 -0.070 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.627 -8.413 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.576 -11.750 1.903 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.632 -12.085 0.432 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.112 -10.802 1.549 1.00 0.00 H new ATOM 306 N ARG A 23 -4.242 -8.302 -2.413 1.00 0.00 N ATOM 307 CA ARG A 23 -4.855 -7.103 -2.959 1.00 0.00 C ATOM 308 C ARG A 23 -5.748 -6.439 -1.910 1.00 0.00 C ATOM 309 O ARG A 23 -5.798 -5.213 -1.818 1.00 0.00 O ATOM 310 CB ARG A 23 -5.691 -7.428 -4.199 1.00 0.00 C ATOM 311 CG ARG A 23 -6.424 -6.185 -4.707 1.00 0.00 C ATOM 312 CD ARG A 23 -6.573 -6.220 -6.229 1.00 0.00 C ATOM 313 NE ARG A 23 -6.870 -4.863 -6.740 1.00 0.00 N ATOM 314 CZ ARG A 23 -7.341 -4.609 -7.968 1.00 0.00 C ATOM 315 NH1 ARG A 23 -7.572 -5.618 -8.819 1.00 0.00 N ATOM 316 NH2 ARG A 23 -7.582 -3.346 -8.346 1.00 0.00 N ATOM 0 H ARG A 23 -4.323 -9.130 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.054 -6.421 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.045 -7.820 -4.985 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.413 -8.209 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.408 -6.124 -4.243 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.877 -5.290 -4.412 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.657 -6.596 -6.684 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.373 -6.906 -6.509 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.706 -4.071 -6.118 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.389 -6.579 -8.532 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.931 -5.425 -9.754 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.407 -2.578 -7.698 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.941 -3.153 -9.281 1.00 0.00 H new ATOM 330 N GLU A 24 -6.432 -7.277 -1.145 1.00 0.00 N ATOM 331 CA GLU A 24 -7.321 -6.786 -0.105 1.00 0.00 C ATOM 332 C GLU A 24 -6.575 -5.820 0.818 1.00 0.00 C ATOM 333 O GLU A 24 -6.925 -4.643 0.904 1.00 0.00 O ATOM 334 CB GLU A 24 -7.928 -7.944 0.689 1.00 0.00 C ATOM 335 CG GLU A 24 -9.031 -8.639 -0.112 1.00 0.00 C ATOM 336 CD GLU A 24 -9.157 -10.110 0.291 1.00 0.00 C ATOM 337 OE1 GLU A 24 -8.127 -10.813 0.205 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.281 -10.498 0.677 1.00 0.00 O ATOM 0 H GLU A 24 -6.389 -8.293 -1.224 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.140 -6.245 -0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.149 -8.663 0.943 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.336 -7.571 1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.981 -8.130 0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.812 -8.567 -1.177 1.00 0.00 H new ATOM 345 N HIS A 25 -5.562 -6.352 1.484 1.00 0.00 N ATOM 346 CA HIS A 25 -4.764 -5.551 2.398 1.00 0.00 C ATOM 347 C HIS A 25 -4.136 -4.380 1.639 1.00 0.00 C ATOM 348 O HIS A 25 -4.323 -3.223 2.012 1.00 0.00 O ATOM 349 CB HIS A 25 -3.727 -6.417 3.115 1.00 0.00 C ATOM 350 CG HIS A 25 -3.369 -5.927 4.498 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.151 -5.340 4.793 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.080 -5.943 5.661 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.141 -5.021 6.079 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.337 -5.396 6.616 1.00 0.00 N ATOM 0 H HIS A 25 -5.275 -7.328 1.410 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.404 -5.134 3.176 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.108 -7.436 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.822 -6.458 2.509 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.079 -6.334 5.785 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.328 -4.547 6.609 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.615 -5.276 7.590 1.00 0.00 H new ATOM 362 N ALA A 26 -3.404 -4.721 0.589 1.00 0.00 N ATOM 363 CA ALA A 26 -2.747 -3.713 -0.225 1.00 0.00 C ATOM 364 C ALA A 26 -3.703 -2.538 -0.443 1.00 0.00 C ATOM 365 O ALA A 26 -3.330 -1.384 -0.238 1.00 0.00 O ATOM 366 CB ALA A 26 -2.286 -4.341 -1.542 1.00 0.00 C ATOM 0 H ALA A 26 -3.251 -5.682 0.283 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.861 -3.329 0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.793 -3.585 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.587 -5.151 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.149 -4.735 -2.079 1.00 0.00 H new ATOM 372 N MET A 27 -4.917 -2.873 -0.855 1.00 0.00 N ATOM 373 CA MET A 27 -5.929 -1.860 -1.102 1.00 0.00 C ATOM 374 C MET A 27 -6.176 -1.014 0.148 1.00 0.00 C ATOM 375 O MET A 27 -5.937 0.193 0.143 1.00 0.00 O ATOM 376 CB MET A 27 -7.234 -2.535 -1.528 1.00 0.00 C ATOM 377 CG MET A 27 -7.458 -2.395 -3.035 1.00 0.00 C ATOM 378 SD MET A 27 -7.987 -0.735 -3.423 1.00 0.00 S ATOM 379 CE MET A 27 -9.613 -0.748 -2.687 1.00 0.00 C ATOM 0 H MET A 27 -5.222 -3.831 -1.024 1.00 0.00 H new ATOM 0 HA MET A 27 -5.573 -1.204 -1.896 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.207 -3.591 -1.257 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.071 -2.090 -0.990 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.537 -2.626 -3.571 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.209 -3.112 -3.367 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.149 0.157 -2.973 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.163 -1.622 -3.036 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.521 -0.787 -1.602 1.00 0.00 H new ATOM 389 N GLU A 28 -6.651 -1.680 1.190 1.00 0.00 N ATOM 390 CA GLU A 28 -6.933 -1.005 2.446 1.00 0.00 C ATOM 391 C GLU A 28 -5.704 -0.224 2.916 1.00 0.00 C ATOM 392 O GLU A 28 -5.827 0.898 3.405 1.00 0.00 O ATOM 393 CB GLU A 28 -7.391 -2.001 3.513 1.00 0.00 C ATOM 394 CG GLU A 28 -7.864 -1.274 4.774 1.00 0.00 C ATOM 395 CD GLU A 28 -9.322 -0.831 4.636 1.00 0.00 C ATOM 396 OE1 GLU A 28 -10.199 -1.638 5.013 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.527 0.305 4.157 1.00 0.00 O ATOM 0 H GLU A 28 -6.848 -2.681 1.190 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.747 -0.299 2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.200 -2.616 3.118 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.571 -2.674 3.763 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.760 -1.931 5.638 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.232 -0.405 4.956 1.00 0.00 H new ATOM 404 N ALA A 29 -4.547 -0.848 2.750 1.00 0.00 N ATOM 405 CA ALA A 29 -3.297 -0.225 3.152 1.00 0.00 C ATOM 406 C ALA A 29 -3.204 1.169 2.529 1.00 0.00 C ATOM 407 O ALA A 29 -3.298 2.174 3.232 1.00 0.00 O ATOM 408 CB ALA A 29 -2.126 -1.123 2.747 1.00 0.00 C ATOM 0 H ALA A 29 -4.449 -1.778 2.343 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.258 -0.106 4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.188 -0.656 3.048 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.223 -2.091 3.238 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.131 -1.262 1.666 1.00 0.00 H new ATOM 414 N LEU A 30 -3.020 1.186 1.217 1.00 0.00 N ATOM 415 CA LEU A 30 -2.913 2.441 0.492 1.00 0.00 C ATOM 416 C LEU A 30 -3.951 3.426 1.032 1.00 0.00 C ATOM 417 O LEU A 30 -3.596 4.452 1.610 1.00 0.00 O ATOM 418 CB LEU A 30 -3.019 2.199 -1.015 1.00 0.00 C ATOM 419 CG LEU A 30 -1.696 2.153 -1.782 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.879 1.495 -3.151 1.00 0.00 C ATOM 421 CD2 LEU A 30 -1.078 3.548 -1.893 1.00 0.00 C ATOM 0 H LEU A 30 -2.942 0.351 0.637 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.933 2.891 0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.542 1.256 -1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.639 2.985 -1.446 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.996 1.535 -1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.924 1.475 -3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.242 0.476 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.602 2.065 -3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.139 3.487 -2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.765 4.209 -2.421 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.889 3.943 -0.895 1.00 0.00 H new ATOM 433 N LEU A 31 -5.213 3.080 0.824 1.00 0.00 N ATOM 434 CA LEU A 31 -6.305 3.922 1.282 1.00 0.00 C ATOM 435 C LEU A 31 -5.992 4.435 2.689 1.00 0.00 C ATOM 436 O LEU A 31 -5.959 5.643 2.920 1.00 0.00 O ATOM 437 CB LEU A 31 -7.636 3.174 1.183 1.00 0.00 C ATOM 438 CG LEU A 31 -8.101 2.817 -0.230 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.512 1.346 -0.317 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.220 3.753 -0.693 1.00 0.00 C ATOM 0 H LEU A 31 -5.504 2.228 0.344 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.408 4.796 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.557 2.254 1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.408 3.782 1.655 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.261 2.958 -0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.838 1.119 -1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.662 0.715 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.329 1.155 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.532 3.477 -1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.069 3.669 -0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.857 4.781 -0.694 1.00 0.00 H new ATOM 452 N ASN A 32 -5.770 3.492 3.593 1.00 0.00 N ATOM 453 CA ASN A 32 -5.461 3.834 4.971 1.00 0.00 C ATOM 454 C ASN A 32 -4.320 4.853 4.995 1.00 0.00 C ATOM 455 O ASN A 32 -4.472 5.948 5.533 1.00 0.00 O ATOM 456 CB ASN A 32 -5.010 2.600 5.756 1.00 0.00 C ATOM 457 CG ASN A 32 -6.169 2.009 6.560 1.00 0.00 C ATOM 458 OD1 ASN A 32 -7.267 1.786 5.843 1.00 0.00 O flip ATOM 459 ND2 ASN A 32 -6.074 1.770 7.753 1.00 0.00 N flip ATOM 0 H ASN A 32 -5.798 2.491 3.398 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.362 4.243 5.428 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.620 1.850 5.068 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.196 2.870 6.429 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.202 1.965 8.244 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.867 1.375 8.259 1.00 0.00 H new ATOM 466 N THR A 33 -3.201 4.455 4.406 1.00 0.00 N ATOM 467 CA THR A 33 -2.035 5.320 4.353 1.00 0.00 C ATOM 468 C THR A 33 -2.250 6.443 3.337 1.00 0.00 C ATOM 469 O THR A 33 -3.369 6.665 2.878 1.00 0.00 O ATOM 470 CB THR A 33 -0.814 4.450 4.048 1.00 0.00 C ATOM 471 OG1 THR A 33 -0.978 4.090 2.679 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.848 3.112 4.791 1.00 0.00 C ATOM 0 H THR A 33 -3.078 3.545 3.962 1.00 0.00 H new ATOM 0 HA THR A 33 -1.867 5.817 5.309 1.00 0.00 H new ATOM 0 HB THR A 33 0.093 4.991 4.316 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.927 4.142 2.438 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.041 2.533 4.539 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.871 3.293 5.866 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.738 2.555 4.498 1.00 0.00 H new ATOM 480 N SER A 34 -1.159 7.123 3.015 1.00 0.00 N ATOM 481 CA SER A 34 -1.213 8.218 2.061 1.00 0.00 C ATOM 482 C SER A 34 -0.056 8.104 1.067 1.00 0.00 C ATOM 483 O SER A 34 -0.252 8.249 -0.138 1.00 0.00 O ATOM 484 CB SER A 34 -1.171 9.571 2.774 1.00 0.00 C ATOM 485 OG SER A 34 -2.226 10.430 2.351 1.00 0.00 O ATOM 0 H SER A 34 -0.232 6.937 3.398 1.00 0.00 H new ATOM 0 HA SER A 34 -2.156 8.153 1.518 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.240 9.416 3.851 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.212 10.053 2.582 1.00 0.00 H new ATOM 0 HG SER A 34 -2.166 11.283 2.830 1.00 0.00 H new ATOM 491 N THR A 35 1.125 7.847 1.610 1.00 0.00 N ATOM 492 CA THR A 35 2.314 7.712 0.786 1.00 0.00 C ATOM 493 C THR A 35 2.639 6.235 0.555 1.00 0.00 C ATOM 494 O THR A 35 2.050 5.360 1.189 1.00 0.00 O ATOM 495 CB THR A 35 3.448 8.485 1.462 1.00 0.00 C ATOM 496 OG1 THR A 35 3.492 7.952 2.783 1.00 0.00 O ATOM 497 CG2 THR A 35 3.108 9.963 1.668 1.00 0.00 C ATOM 0 H THR A 35 1.284 7.729 2.611 1.00 0.00 H new ATOM 0 HA THR A 35 2.158 8.136 -0.206 1.00 0.00 H new ATOM 0 HB THR A 35 4.353 8.401 0.861 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.050 8.572 3.401 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.946 10.465 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.913 10.430 0.702 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.222 10.048 2.297 1.00 0.00 H new ATOM 505 N MET A 36 3.575 6.003 -0.353 1.00 0.00 N ATOM 506 CA MET A 36 3.985 4.647 -0.675 1.00 0.00 C ATOM 507 C MET A 36 4.642 3.971 0.531 1.00 0.00 C ATOM 508 O MET A 36 4.162 2.945 1.009 1.00 0.00 O ATOM 509 CB MET A 36 4.972 4.676 -1.844 1.00 0.00 C ATOM 510 CG MET A 36 5.471 3.268 -2.175 1.00 0.00 C ATOM 511 SD MET A 36 6.203 3.247 -3.803 1.00 0.00 S ATOM 512 CE MET A 36 5.440 1.776 -4.467 1.00 0.00 C ATOM 0 H MET A 36 4.061 6.731 -0.876 1.00 0.00 H new ATOM 0 HA MET A 36 3.099 4.075 -0.950 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.491 5.111 -2.720 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.818 5.316 -1.595 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.204 2.949 -1.434 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.643 2.560 -2.130 1.00 0.00 H new ATOM 0 HE1 MET A 36 5.235 1.920 -5.528 1.00 0.00 H new ATOM 0 HE2 MET A 36 6.112 0.928 -4.339 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.506 1.581 -3.940 1.00 0.00 H new ATOM 522 N GLU A 37 5.729 4.575 0.987 1.00 0.00 N ATOM 523 CA GLU A 37 6.456 4.045 2.128 1.00 0.00 C ATOM 524 C GLU A 37 5.480 3.509 3.178 1.00 0.00 C ATOM 525 O GLU A 37 5.573 2.352 3.583 1.00 0.00 O ATOM 526 CB GLU A 37 7.381 5.105 2.730 1.00 0.00 C ATOM 527 CG GLU A 37 8.817 4.587 2.831 1.00 0.00 C ATOM 528 CD GLU A 37 9.388 4.822 4.231 1.00 0.00 C ATOM 529 OE1 GLU A 37 8.756 4.330 5.191 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.442 5.488 4.309 1.00 0.00 O ATOM 0 H GLU A 37 6.124 5.426 0.587 1.00 0.00 H new ATOM 0 HA GLU A 37 7.079 3.219 1.784 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.358 6.005 2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.022 5.386 3.720 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.840 3.522 2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.441 5.088 2.091 1.00 0.00 H new ATOM 537 N GLN A 38 4.566 4.377 3.587 1.00 0.00 N ATOM 538 CA GLN A 38 3.573 4.005 4.581 1.00 0.00 C ATOM 539 C GLN A 38 2.902 2.687 4.193 1.00 0.00 C ATOM 540 O GLN A 38 2.847 1.754 4.994 1.00 0.00 O ATOM 541 CB GLN A 38 2.537 5.116 4.763 1.00 0.00 C ATOM 542 CG GLN A 38 3.174 6.365 5.376 1.00 0.00 C ATOM 543 CD GLN A 38 2.124 7.451 5.621 1.00 0.00 C ATOM 544 OE1 GLN A 38 2.377 8.598 4.998 1.00 0.00 O flip ATOM 545 NE2 GLN A 38 1.150 7.260 6.330 1.00 0.00 N flip ATOM 0 H GLN A 38 4.492 5.336 3.248 1.00 0.00 H new ATOM 0 HA GLN A 38 4.078 3.865 5.537 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.093 5.366 3.799 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.729 4.763 5.404 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.660 6.106 6.316 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.949 6.746 4.711 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.016 6.354 6.779 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.470 8.006 6.474 1.00 0.00 H new ATOM 554 N ALA A 39 2.406 2.650 2.965 1.00 0.00 N ATOM 555 CA ALA A 39 1.740 1.461 2.461 1.00 0.00 C ATOM 556 C ALA A 39 2.527 0.221 2.889 1.00 0.00 C ATOM 557 O ALA A 39 1.954 -0.730 3.418 1.00 0.00 O ATOM 558 CB ALA A 39 1.593 1.563 0.942 1.00 0.00 C ATOM 0 H ALA A 39 2.452 3.425 2.304 1.00 0.00 H new ATOM 0 HA ALA A 39 0.737 1.376 2.880 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.093 0.671 0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.001 2.444 0.692 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.579 1.647 0.486 1.00 0.00 H new ATOM 564 N THR A 40 3.828 0.272 2.645 1.00 0.00 N ATOM 565 CA THR A 40 4.700 -0.836 2.998 1.00 0.00 C ATOM 566 C THR A 40 4.450 -1.271 4.443 1.00 0.00 C ATOM 567 O THR A 40 4.018 -2.396 4.691 1.00 0.00 O ATOM 568 CB THR A 40 6.144 -0.404 2.735 1.00 0.00 C ATOM 569 OG1 THR A 40 6.067 0.345 1.525 1.00 0.00 O ATOM 570 CG2 THR A 40 7.054 -1.583 2.386 1.00 0.00 C ATOM 0 H THR A 40 4.300 1.063 2.207 1.00 0.00 H new ATOM 0 HA THR A 40 4.492 -1.714 2.386 1.00 0.00 H new ATOM 0 HB THR A 40 6.535 0.108 3.614 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.960 0.665 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.067 -1.221 2.209 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.062 -2.294 3.212 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.683 -2.076 1.487 1.00 0.00 H new ATOM 578 N GLU A 41 4.732 -0.357 5.360 1.00 0.00 N ATOM 579 CA GLU A 41 4.543 -0.632 6.774 1.00 0.00 C ATOM 580 C GLU A 41 3.266 -1.447 6.990 1.00 0.00 C ATOM 581 O GLU A 41 3.322 -2.580 7.466 1.00 0.00 O ATOM 582 CB GLU A 41 4.510 0.665 7.586 1.00 0.00 C ATOM 583 CG GLU A 41 4.834 0.399 9.057 1.00 0.00 C ATOM 584 CD GLU A 41 6.073 1.181 9.496 1.00 0.00 C ATOM 585 OE1 GLU A 41 5.964 2.425 9.566 1.00 0.00 O ATOM 586 OE2 GLU A 41 7.101 0.518 9.752 1.00 0.00 O ATOM 0 H GLU A 41 5.090 0.575 5.151 1.00 0.00 H new ATOM 0 HA GLU A 41 5.390 -1.220 7.126 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.228 1.374 7.174 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.525 1.125 7.504 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.983 0.681 9.677 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.000 -0.667 9.209 1.00 0.00 H new ATOM 593 N TYR A 42 2.146 -0.838 6.631 1.00 0.00 N ATOM 594 CA TYR A 42 0.857 -1.493 6.780 1.00 0.00 C ATOM 595 C TYR A 42 0.958 -2.982 6.445 1.00 0.00 C ATOM 596 O TYR A 42 0.656 -3.832 7.282 1.00 0.00 O ATOM 597 CB TYR A 42 -0.077 -0.818 5.774 1.00 0.00 C ATOM 598 CG TYR A 42 -1.548 -1.210 5.931 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.035 -2.331 5.289 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.386 -0.444 6.714 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.419 -2.700 5.436 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.771 -0.813 6.861 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.219 -1.923 6.215 1.00 0.00 C ATOM 604 OH TYR A 42 -5.526 -2.272 6.354 1.00 0.00 O ATOM 0 H TYR A 42 2.104 0.102 6.237 1.00 0.00 H new ATOM 0 HA TYR A 42 0.498 -1.408 7.806 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.013 0.263 5.878 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.250 -1.069 4.765 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.378 -2.931 4.677 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.004 0.432 7.217 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.813 -3.574 4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.438 -0.222 7.470 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.976 -1.627 6.939 1.00 0.00 H new ATOM 614 N LEU A 43 1.382 -3.254 5.220 1.00 0.00 N ATOM 615 CA LEU A 43 1.526 -4.626 4.764 1.00 0.00 C ATOM 616 C LEU A 43 2.572 -5.337 5.625 1.00 0.00 C ATOM 617 O LEU A 43 2.353 -6.463 6.070 1.00 0.00 O ATOM 618 CB LEU A 43 1.833 -4.664 3.266 1.00 0.00 C ATOM 619 CG LEU A 43 0.682 -4.276 2.335 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.190 -3.455 1.149 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.099 -5.512 1.885 1.00 0.00 C ATOM 0 H LEU A 43 1.631 -2.547 4.528 1.00 0.00 H new ATOM 0 HA LEU A 43 0.589 -5.169 4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.673 -3.997 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.159 -5.671 3.008 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.010 -3.643 2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.352 -3.192 0.503 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.666 -2.545 1.514 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.914 -4.042 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.911 -5.209 1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.568 -6.190 1.352 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.511 -6.020 2.757 1.00 0.00 H new ATOM 633 N LEU A 44 3.686 -4.651 5.834 1.00 0.00 N ATOM 634 CA LEU A 44 4.766 -5.204 6.633 1.00 0.00 C ATOM 635 C LEU A 44 4.204 -5.712 7.962 1.00 0.00 C ATOM 636 O LEU A 44 4.379 -6.879 8.308 1.00 0.00 O ATOM 637 CB LEU A 44 5.892 -4.179 6.794 1.00 0.00 C ATOM 638 CG LEU A 44 6.660 -3.822 5.520 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.558 -2.604 5.744 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.447 -5.026 4.998 1.00 0.00 C ATOM 0 H LEU A 44 3.864 -3.717 5.464 1.00 0.00 H new ATOM 0 HA LEU A 44 5.213 -6.060 6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.467 -3.264 7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.602 -4.561 7.528 1.00 0.00 H new ATOM 0 HG LEU A 44 5.937 -3.552 4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.092 -2.372 4.823 1.00 0.00 H new ATOM 0 HD12 LEU A 44 6.947 -1.750 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.276 -2.822 6.535 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.984 -4.745 4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.160 -5.351 5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.759 -5.841 4.774 1.00 0.00 H new ATOM 652 N THR A 45 3.539 -4.811 8.670 1.00 0.00 N ATOM 653 CA THR A 45 2.950 -5.154 9.953 1.00 0.00 C ATOM 654 C THR A 45 1.920 -6.273 9.785 1.00 0.00 C ATOM 655 O THR A 45 1.904 -7.228 10.560 1.00 0.00 O ATOM 656 CB THR A 45 2.366 -3.877 10.561 1.00 0.00 C ATOM 657 OG1 THR A 45 1.257 -3.568 9.721 1.00 0.00 O ATOM 658 CG2 THR A 45 3.298 -2.674 10.405 1.00 0.00 C ATOM 0 H THR A 45 3.395 -3.844 8.379 1.00 0.00 H new ATOM 0 HA THR A 45 3.700 -5.546 10.641 1.00 0.00 H new ATOM 0 HB THR A 45 2.159 -4.041 11.619 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.547 -3.564 8.785 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.835 -1.795 10.853 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.245 -2.880 10.904 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.479 -2.489 9.346 1.00 0.00 H new ATOM 666 N HIS A 46 1.086 -6.117 8.767 1.00 0.00 N ATOM 667 CA HIS A 46 0.055 -7.103 8.488 1.00 0.00 C ATOM 668 C HIS A 46 0.232 -7.642 7.067 1.00 0.00 C ATOM 669 O HIS A 46 -0.325 -7.094 6.117 1.00 0.00 O ATOM 670 CB HIS A 46 -1.337 -6.517 8.730 1.00 0.00 C ATOM 671 CG HIS A 46 -1.776 -6.553 10.174 1.00 0.00 C ATOM 672 ND1 HIS A 46 -1.007 -6.040 11.204 1.00 0.00 N ATOM 673 CD2 HIS A 46 -2.911 -7.044 10.749 1.00 0.00 C ATOM 674 CE1 HIS A 46 -1.659 -6.220 12.343 1.00 0.00 C ATOM 675 NE2 HIS A 46 -2.839 -6.844 12.059 1.00 0.00 N ATOM 0 H HIS A 46 1.103 -5.324 8.126 1.00 0.00 H new ATOM 0 HA HIS A 46 0.156 -7.944 9.174 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.350 -5.484 8.383 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.061 -7.066 8.127 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.730 -7.516 10.227 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.317 -5.925 13.324 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.548 -7.112 12.741 1.00 0.00 H new ATOM 683 N PRO A 47 1.032 -8.737 6.963 1.00 0.00 N ATOM 684 CA PRO A 47 1.290 -9.356 5.674 1.00 0.00 C ATOM 685 C PRO A 47 0.075 -10.155 5.197 1.00 0.00 C ATOM 686 O PRO A 47 0.166 -10.912 4.232 1.00 0.00 O ATOM 687 CB PRO A 47 2.520 -10.221 5.893 1.00 0.00 C ATOM 688 CG PRO A 47 2.630 -10.419 7.396 1.00 0.00 C ATOM 689 CD PRO A 47 1.708 -9.413 8.067 1.00 0.00 C ATOM 0 HA PRO A 47 1.468 -8.626 4.884 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.421 -11.177 5.380 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.413 -9.737 5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.348 -11.436 7.669 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.659 -10.274 7.726 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.994 -9.908 8.725 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.270 -8.707 8.679 1.00 0.00 H new TER 697 PRO A 47