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 35 THR OG1 : rot -142:sc= -0.993 USER MOD Set 1.2: A 38 GLN :FLIP amide:sc= -1.17 F(o=-4.4,f=-2.2) USER MOD Set 2.1: A 11 GLN :FLIP amide:sc= -0.329 F(o=-8.6,f=-4.5) USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= -0.65 F(o=-5.9!,f=-4.5) USER MOD Set 2.3: A 36 MET CE :methyl -128:sc= -3.49 (180deg=-9.73!) USER MOD Single : A 1 GLY N :NH3+ 144:sc= 0.0397 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0575 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 19:sc= 0.901 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 10 GLN : amide:sc= -0.0379 K(o=-0.038,f=-0.88) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.122 F(o=-0.66,f=-0.12) USER MOD Single : A 15 GLN : amide:sc= -0.723 K(o=-0.72,f=-1.5) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -156:sc=-0.00522 (180deg=-0.353) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0268 USER MOD Single : A 25 HIS : no HD1:sc= -14.6! C(o=-15!,f=-14!) USER MOD Single : A 27 MET CE :methyl -132:sc= -0.132 (180deg=-3.14!) USER MOD Single : A 32 ASN : amide:sc= -2.39! X(o=-2.4!,f=-1.9) USER MOD Single : A 33 THR OG1 : rot -22:sc= 0.436 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 42 TYR OH : rot -5:sc= -2.9! USER MOD Single : A 45 THR OG1 : rot -91:sc= -1.56 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.052 18.105 -4.656 1.00 0.00 N ATOM 2 CA GLY A 1 -21.887 17.114 -3.606 1.00 0.00 C ATOM 3 C GLY A 1 -22.064 15.697 -4.156 1.00 0.00 C ATOM 4 O GLY A 1 -22.835 15.482 -5.089 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.523 18.947 -4.268 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.119 18.372 -5.031 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.632 17.706 -5.422 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.898 17.214 -3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.614 17.294 -2.814 1.00 0.00 H new ATOM 8 N SER A 2 -21.336 14.768 -3.553 1.00 0.00 N ATOM 9 CA SER A 2 -21.403 13.378 -3.970 1.00 0.00 C ATOM 10 C SER A 2 -21.086 12.461 -2.788 1.00 0.00 C ATOM 11 O SER A 2 -20.252 12.792 -1.947 1.00 0.00 O ATOM 12 CB SER A 2 -20.441 13.104 -5.128 1.00 0.00 C ATOM 13 OG SER A 2 -20.642 14.004 -6.214 1.00 0.00 O ATOM 0 H SER A 2 -20.697 14.951 -2.779 1.00 0.00 H new ATOM 0 HA SER A 2 -22.416 13.174 -4.318 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.414 13.188 -4.773 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.575 12.080 -5.476 1.00 0.00 H new ATOM 0 HG SER A 2 -20.008 13.797 -6.932 1.00 0.00 H new ATOM 19 N SER A 3 -21.769 11.326 -2.761 1.00 0.00 N ATOM 20 CA SER A 3 -21.571 10.358 -1.695 1.00 0.00 C ATOM 21 C SER A 3 -20.353 9.484 -2.002 1.00 0.00 C ATOM 22 O SER A 3 -20.109 9.136 -3.156 1.00 0.00 O ATOM 23 CB SER A 3 -22.814 9.488 -1.503 1.00 0.00 C ATOM 24 OG SER A 3 -23.729 10.061 -0.573 1.00 0.00 O ATOM 0 H SER A 3 -22.460 11.055 -3.460 1.00 0.00 H new ATOM 0 HA SER A 3 -21.395 10.902 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.312 9.350 -2.463 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.514 8.500 -1.154 1.00 0.00 H new ATOM 0 HG SER A 3 -24.510 9.476 -0.480 1.00 0.00 H new ATOM 30 N GLY A 4 -19.621 9.154 -0.948 1.00 0.00 N ATOM 31 CA GLY A 4 -18.434 8.327 -1.091 1.00 0.00 C ATOM 32 C GLY A 4 -17.299 9.107 -1.757 1.00 0.00 C ATOM 33 O GLY A 4 -17.545 9.969 -2.600 1.00 0.00 O ATOM 0 H GLY A 4 -19.827 9.444 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.112 7.975 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.671 7.444 -1.685 1.00 0.00 H new ATOM 37 N SER A 5 -16.081 8.776 -1.355 1.00 0.00 N ATOM 38 CA SER A 5 -14.907 9.435 -1.903 1.00 0.00 C ATOM 39 C SER A 5 -13.667 8.570 -1.673 1.00 0.00 C ATOM 40 O SER A 5 -13.109 8.557 -0.577 1.00 0.00 O ATOM 41 CB SER A 5 -14.712 10.819 -1.281 1.00 0.00 C ATOM 42 OG SER A 5 -15.572 11.793 -1.865 1.00 0.00 O ATOM 0 H SER A 5 -15.881 8.060 -0.656 1.00 0.00 H new ATOM 0 HA SER A 5 -15.057 9.566 -2.975 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.901 10.765 -0.209 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.675 11.130 -1.406 1.00 0.00 H new ATOM 0 HG SER A 5 -16.312 11.343 -2.323 1.00 0.00 H new ATOM 48 N SER A 6 -13.271 7.867 -2.724 1.00 0.00 N ATOM 49 CA SER A 6 -12.107 7.001 -2.651 1.00 0.00 C ATOM 50 C SER A 6 -11.189 7.255 -3.848 1.00 0.00 C ATOM 51 O SER A 6 -11.577 7.932 -4.799 1.00 0.00 O ATOM 52 CB SER A 6 -12.518 5.528 -2.601 1.00 0.00 C ATOM 53 OG SER A 6 -12.930 5.133 -1.295 1.00 0.00 O ATOM 0 H SER A 6 -13.736 7.880 -3.632 1.00 0.00 H new ATOM 0 HA SER A 6 -11.568 7.231 -1.732 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.331 5.354 -3.306 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.681 4.907 -2.921 1.00 0.00 H new ATOM 0 HG SER A 6 -13.186 4.187 -1.305 1.00 0.00 H new ATOM 59 N GLY A 7 -9.990 6.699 -3.762 1.00 0.00 N ATOM 60 CA GLY A 7 -9.014 6.857 -4.827 1.00 0.00 C ATOM 61 C GLY A 7 -7.625 6.405 -4.370 1.00 0.00 C ATOM 62 O GLY A 7 -7.074 6.951 -3.415 1.00 0.00 O ATOM 0 H GLY A 7 -9.672 6.138 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.322 6.276 -5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.976 7.901 -5.139 1.00 0.00 H new ATOM 66 N VAL A 8 -7.100 5.412 -5.073 1.00 0.00 N ATOM 67 CA VAL A 8 -5.787 4.881 -4.751 1.00 0.00 C ATOM 68 C VAL A 8 -4.872 5.019 -5.970 1.00 0.00 C ATOM 69 O VAL A 8 -5.227 5.681 -6.944 1.00 0.00 O ATOM 70 CB VAL A 8 -5.912 3.438 -4.258 1.00 0.00 C ATOM 71 CG1 VAL A 8 -5.983 2.462 -5.434 1.00 0.00 C ATOM 72 CG2 VAL A 8 -4.763 3.078 -3.316 1.00 0.00 C ATOM 0 H VAL A 8 -7.560 4.962 -5.864 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.334 5.450 -3.939 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.843 3.356 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.071 1.443 -5.057 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.851 2.697 -6.050 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.077 2.549 -6.034 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.877 2.047 -2.981 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.814 3.186 -3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.778 3.744 -2.453 1.00 0.00 H new ATOM 82 N ASN A 9 -3.713 4.384 -5.876 1.00 0.00 N ATOM 83 CA ASN A 9 -2.746 4.428 -6.959 1.00 0.00 C ATOM 84 C ASN A 9 -2.263 3.009 -7.263 1.00 0.00 C ATOM 85 O ASN A 9 -1.458 2.450 -6.519 1.00 0.00 O ATOM 86 CB ASN A 9 -1.527 5.270 -6.575 1.00 0.00 C ATOM 87 CG ASN A 9 -1.236 6.330 -7.639 1.00 0.00 C ATOM 88 OD1 ASN A 9 -1.210 6.061 -8.829 1.00 0.00 O ATOM 89 ND2 ASN A 9 -1.019 7.546 -7.146 1.00 0.00 N ATOM 0 H ASN A 9 -3.422 3.836 -5.066 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.232 4.872 -7.828 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.702 5.753 -5.614 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.658 4.624 -6.453 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.816 8.323 -7.775 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.056 7.702 -6.139 1.00 0.00 H new ATOM 96 N GLN A 10 -2.775 2.465 -8.357 1.00 0.00 N ATOM 97 CA GLN A 10 -2.406 1.122 -8.769 1.00 0.00 C ATOM 98 C GLN A 10 -0.908 0.893 -8.554 1.00 0.00 C ATOM 99 O GLN A 10 -0.500 -0.169 -8.088 1.00 0.00 O ATOM 100 CB GLN A 10 -2.795 0.869 -10.227 1.00 0.00 C ATOM 101 CG GLN A 10 -4.316 0.848 -10.393 1.00 0.00 C ATOM 102 CD GLN A 10 -4.709 0.997 -11.864 1.00 0.00 C ATOM 103 OE1 GLN A 10 -4.092 1.721 -12.628 1.00 0.00 O ATOM 104 NE2 GLN A 10 -5.768 0.274 -12.217 1.00 0.00 N ATOM 0 H GLN A 10 -3.443 2.931 -8.971 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.955 0.411 -8.152 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.367 1.645 -10.861 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.376 -0.081 -10.559 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.716 -0.086 -9.999 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.760 1.655 -9.811 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.239 -0.312 -11.527 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.110 0.305 -13.178 1.00 0.00 H new ATOM 113 N GLN A 11 -0.131 1.907 -8.904 1.00 0.00 N ATOM 114 CA GLN A 11 1.312 1.830 -8.755 1.00 0.00 C ATOM 115 C GLN A 11 1.674 1.106 -7.456 1.00 0.00 C ATOM 116 O GLN A 11 2.143 -0.030 -7.485 1.00 0.00 O ATOM 117 CB GLN A 11 1.943 3.223 -8.800 1.00 0.00 C ATOM 118 CG GLN A 11 3.338 3.173 -9.427 1.00 0.00 C ATOM 119 CD GLN A 11 4.411 3.573 -8.412 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.473 2.776 -7.349 1.00 0.00 O flip ATOM 121 NE2 GLN A 11 5.134 4.541 -8.583 1.00 0.00 N flip ATOM 0 H GLN A 11 -0.474 2.787 -9.290 1.00 0.00 H new ATOM 0 HA GLN A 11 1.714 1.258 -9.591 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.306 3.896 -9.374 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.008 3.629 -7.791 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.539 2.167 -9.796 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.378 3.842 -10.287 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.033 5.111 -9.423 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.839 4.780 -7.886 1.00 0.00 H new ATOM 130 N GLN A 12 1.442 1.795 -6.348 1.00 0.00 N ATOM 131 CA GLN A 12 1.737 1.231 -5.041 1.00 0.00 C ATOM 132 C GLN A 12 1.110 -0.158 -4.908 1.00 0.00 C ATOM 133 O GLN A 12 1.796 -1.124 -4.578 1.00 0.00 O ATOM 134 CB GLN A 12 1.258 2.159 -3.923 1.00 0.00 C ATOM 135 CG GLN A 12 2.234 3.319 -3.716 1.00 0.00 C ATOM 136 CD GLN A 12 1.789 4.556 -4.498 1.00 0.00 C ATOM 137 OE1 GLN A 12 2.286 4.625 -5.730 1.00 0.00 O flip ATOM 138 NE2 GLN A 12 1.045 5.393 -4.015 1.00 0.00 N flip ATOM 0 H GLN A 12 1.053 2.738 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 12 2.818 1.130 -4.946 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.270 2.550 -4.168 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.157 1.595 -2.996 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.299 3.559 -2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.232 3.021 -4.037 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.699 5.279 -3.062 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.769 6.207 -4.564 1.00 0.00 H new ATOM 147 N LEU A 13 -0.188 -0.214 -5.171 1.00 0.00 N ATOM 148 CA LEU A 13 -0.915 -1.469 -5.085 1.00 0.00 C ATOM 149 C LEU A 13 -0.108 -2.570 -5.775 1.00 0.00 C ATOM 150 O LEU A 13 0.231 -3.577 -5.156 1.00 0.00 O ATOM 151 CB LEU A 13 -2.332 -1.306 -5.639 1.00 0.00 C ATOM 152 CG LEU A 13 -3.102 -2.601 -5.905 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.074 -2.905 -4.763 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.807 -2.551 -7.261 1.00 0.00 C ATOM 0 H LEU A 13 -0.754 0.589 -5.444 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.037 -1.768 -4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.908 -0.702 -4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.274 -0.743 -6.571 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.386 -3.422 -5.945 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.609 -3.830 -4.977 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.518 -3.014 -3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.788 -2.087 -4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.347 -3.484 -7.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.510 -1.718 -7.275 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.068 -2.416 -8.051 1.00 0.00 H new ATOM 166 N GLN A 14 0.176 -2.341 -7.049 1.00 0.00 N ATOM 167 CA GLN A 14 0.937 -3.301 -7.830 1.00 0.00 C ATOM 168 C GLN A 14 2.318 -3.516 -7.207 1.00 0.00 C ATOM 169 O GLN A 14 2.749 -4.653 -7.020 1.00 0.00 O ATOM 170 CB GLN A 14 1.057 -2.850 -9.287 1.00 0.00 C ATOM 171 CG GLN A 14 0.495 -3.910 -10.237 1.00 0.00 C ATOM 172 CD GLN A 14 1.339 -5.186 -10.196 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.881 -6.111 -9.357 1.00 0.00 O flip ATOM 174 NE2 GLN A 14 2.339 -5.321 -10.882 1.00 0.00 N flip ATOM 0 H GLN A 14 -0.107 -1.505 -7.560 1.00 0.00 H new ATOM 0 HA GLN A 14 0.404 -4.252 -7.821 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.521 -1.911 -9.426 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.103 -2.659 -9.527 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.534 -4.141 -9.962 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.472 -3.517 -11.254 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.635 -4.570 -11.506 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.879 -6.185 -10.832 1.00 0.00 H new ATOM 183 N GLN A 15 2.975 -2.406 -6.904 1.00 0.00 N ATOM 184 CA GLN A 15 4.298 -2.459 -6.306 1.00 0.00 C ATOM 185 C GLN A 15 4.297 -3.393 -5.095 1.00 0.00 C ATOM 186 O GLN A 15 5.110 -4.312 -5.013 1.00 0.00 O ATOM 187 CB GLN A 15 4.782 -1.060 -5.920 1.00 0.00 C ATOM 188 CG GLN A 15 5.239 -0.278 -7.152 1.00 0.00 C ATOM 189 CD GLN A 15 6.316 -1.047 -7.921 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.075 -1.824 -7.366 1.00 0.00 O ATOM 191 NE2 GLN A 15 6.340 -0.787 -9.225 1.00 0.00 N ATOM 0 H GLN A 15 2.616 -1.465 -7.062 1.00 0.00 H new ATOM 0 HA GLN A 15 4.993 -2.857 -7.045 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.979 -0.519 -5.419 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.605 -1.139 -5.210 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.386 -0.089 -7.804 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.628 0.693 -6.847 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.675 -0.125 -9.625 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.023 -1.250 -9.825 1.00 0.00 H new ATOM 200 N LEU A 16 3.373 -3.125 -4.183 1.00 0.00 N ATOM 201 CA LEU A 16 3.255 -3.930 -2.979 1.00 0.00 C ATOM 202 C LEU A 16 2.840 -5.353 -3.360 1.00 0.00 C ATOM 203 O LEU A 16 3.534 -6.314 -3.032 1.00 0.00 O ATOM 204 CB LEU A 16 2.311 -3.262 -1.978 1.00 0.00 C ATOM 205 CG LEU A 16 2.594 -1.791 -1.667 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.389 -1.130 -0.995 1.00 0.00 C ATOM 207 CD2 LEU A 16 3.869 -1.642 -0.834 1.00 0.00 C ATOM 0 H LEU A 16 2.700 -2.362 -4.254 1.00 0.00 H new ATOM 0 HA LEU A 16 4.218 -4.003 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.293 -3.343 -2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.347 -3.824 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 16 2.762 -1.269 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.617 -0.085 -0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.526 -1.187 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.164 -1.647 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.047 -0.587 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.755 -2.182 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.715 -2.051 -1.387 1.00 0.00 H new ATOM 219 N MET A 17 1.711 -5.441 -4.048 1.00 0.00 N ATOM 220 CA MET A 17 1.196 -6.730 -4.478 1.00 0.00 C ATOM 221 C MET A 17 2.313 -7.604 -5.051 1.00 0.00 C ATOM 222 O MET A 17 2.266 -8.828 -4.943 1.00 0.00 O ATOM 223 CB MET A 17 0.116 -6.519 -5.541 1.00 0.00 C ATOM 224 CG MET A 17 -1.222 -6.151 -4.897 1.00 0.00 C ATOM 225 SD MET A 17 -2.334 -7.546 -4.958 1.00 0.00 S ATOM 226 CE MET A 17 -3.124 -7.244 -6.530 1.00 0.00 C ATOM 0 H MET A 17 1.139 -4.641 -4.318 1.00 0.00 H new ATOM 0 HA MET A 17 0.772 -7.238 -3.612 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.424 -5.729 -6.226 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.001 -7.427 -6.133 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.065 -5.846 -3.862 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.663 -5.301 -5.417 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.855 -8.028 -6.727 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.627 -6.277 -6.505 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.373 -7.242 -7.320 1.00 0.00 H new ATOM 236 N ASP A 18 3.292 -6.940 -5.649 1.00 0.00 N ATOM 237 CA ASP A 18 4.420 -7.641 -6.240 1.00 0.00 C ATOM 238 C ASP A 18 5.210 -8.348 -5.137 1.00 0.00 C ATOM 239 O ASP A 18 5.485 -9.543 -5.234 1.00 0.00 O ATOM 240 CB ASP A 18 5.364 -6.667 -6.948 1.00 0.00 C ATOM 241 CG ASP A 18 6.163 -7.268 -8.106 1.00 0.00 C ATOM 242 OD1 ASP A 18 7.093 -8.049 -7.809 1.00 0.00 O ATOM 243 OD2 ASP A 18 5.826 -6.933 -9.262 1.00 0.00 O ATOM 0 H ASP A 18 3.327 -5.924 -5.737 1.00 0.00 H new ATOM 0 HA ASP A 18 4.031 -8.356 -6.964 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.780 -5.828 -7.326 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.063 -6.264 -6.215 1.00 0.00 H new ATOM 248 N MET A 19 5.553 -7.580 -4.113 1.00 0.00 N ATOM 249 CA MET A 19 6.306 -8.118 -2.993 1.00 0.00 C ATOM 250 C MET A 19 5.754 -9.479 -2.565 1.00 0.00 C ATOM 251 O MET A 19 6.514 -10.372 -2.193 1.00 0.00 O ATOM 252 CB MET A 19 6.234 -7.145 -1.815 1.00 0.00 C ATOM 253 CG MET A 19 7.163 -5.949 -2.034 1.00 0.00 C ATOM 254 SD MET A 19 8.345 -5.842 -0.700 1.00 0.00 S ATOM 255 CE MET A 19 7.247 -5.470 0.657 1.00 0.00 C ATOM 0 H MET A 19 5.323 -6.589 -4.036 1.00 0.00 H new ATOM 0 HA MET A 19 7.342 -8.249 -3.305 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.209 -6.796 -1.689 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.510 -7.661 -0.895 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.684 -6.052 -2.986 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.580 -5.030 -2.089 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.802 -4.963 1.446 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.442 -4.824 0.307 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.825 -6.396 1.048 1.00 0.00 H new ATOM 265 N GLY A 20 4.436 -9.596 -2.632 1.00 0.00 N ATOM 266 CA GLY A 20 3.774 -10.834 -2.256 1.00 0.00 C ATOM 267 C GLY A 20 2.768 -10.596 -1.128 1.00 0.00 C ATOM 268 O GLY A 20 2.951 -11.089 -0.015 1.00 0.00 O ATOM 0 H GLY A 20 3.808 -8.854 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.263 -11.255 -3.122 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.517 -11.566 -1.938 1.00 0.00 H new ATOM 272 N PHE A 21 1.729 -9.842 -1.453 1.00 0.00 N ATOM 273 CA PHE A 21 0.695 -9.533 -0.481 1.00 0.00 C ATOM 274 C PHE A 21 -0.698 -9.776 -1.066 1.00 0.00 C ATOM 275 O PHE A 21 -0.828 -10.198 -2.214 1.00 0.00 O ATOM 276 CB PHE A 21 0.837 -8.051 -0.131 1.00 0.00 C ATOM 277 CG PHE A 21 1.894 -7.762 0.937 1.00 0.00 C ATOM 278 CD1 PHE A 21 1.917 -8.489 2.086 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.812 -6.778 0.737 1.00 0.00 C ATOM 280 CE1 PHE A 21 2.898 -8.221 3.077 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.793 -6.511 1.727 1.00 0.00 C ATOM 282 CZ PHE A 21 3.816 -7.238 2.876 1.00 0.00 C ATOM 0 H PHE A 21 1.581 -9.436 -2.377 1.00 0.00 H new ATOM 0 HA PHE A 21 0.808 -10.170 0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.088 -7.497 -1.036 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.126 -7.676 0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.189 -9.271 2.245 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.794 -6.200 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.915 -8.798 3.990 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.522 -5.730 1.568 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.563 -7.035 3.629 1.00 0.00 H new ATOM 292 N THR A 22 -1.705 -9.497 -0.251 1.00 0.00 N ATOM 293 CA THR A 22 -3.083 -9.679 -0.674 1.00 0.00 C ATOM 294 C THR A 22 -3.693 -8.341 -1.093 1.00 0.00 C ATOM 295 O THR A 22 -3.578 -7.349 -0.374 1.00 0.00 O ATOM 296 CB THR A 22 -3.841 -10.363 0.467 1.00 0.00 C ATOM 297 OG1 THR A 22 -4.028 -9.327 1.428 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.987 -11.400 1.198 1.00 0.00 C ATOM 0 H THR A 22 -1.594 -9.146 0.700 1.00 0.00 H new ATOM 0 HA THR A 22 -3.146 -10.318 -1.555 1.00 0.00 H new ATOM 0 HB THR A 22 -4.736 -10.844 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.514 -9.682 2.202 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.572 -11.855 1.997 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.671 -12.171 0.496 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.109 -10.914 1.623 1.00 0.00 H new ATOM 306 N ARG A 23 -4.330 -8.355 -2.255 1.00 0.00 N ATOM 307 CA ARG A 23 -4.959 -7.155 -2.779 1.00 0.00 C ATOM 308 C ARG A 23 -5.795 -6.476 -1.692 1.00 0.00 C ATOM 309 O ARG A 23 -5.757 -5.255 -1.546 1.00 0.00 O ATOM 310 CB ARG A 23 -5.856 -7.480 -3.974 1.00 0.00 C ATOM 311 CG ARG A 23 -6.443 -6.204 -4.582 1.00 0.00 C ATOM 312 CD ARG A 23 -6.962 -6.460 -5.998 1.00 0.00 C ATOM 313 NE ARG A 23 -7.968 -5.437 -6.362 1.00 0.00 N ATOM 314 CZ ARG A 23 -9.195 -5.368 -5.828 1.00 0.00 C ATOM 315 NH1 ARG A 23 -9.576 -6.261 -4.904 1.00 0.00 N ATOM 316 NH2 ARG A 23 -10.042 -4.405 -6.218 1.00 0.00 N ATOM 0 H ARG A 23 -4.424 -9.179 -2.848 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.167 -6.482 -3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.281 -8.016 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.663 -8.141 -3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.255 -5.838 -3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.682 -5.424 -4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.135 -6.436 -6.707 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.405 -7.454 -6.058 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.711 -4.742 -7.063 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.932 -6.994 -4.607 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.510 -6.208 -4.498 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.752 -3.725 -6.921 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.976 -4.352 -5.812 1.00 0.00 H new ATOM 330 N GLU A 24 -6.530 -7.297 -0.956 1.00 0.00 N ATOM 331 CA GLU A 24 -7.374 -6.792 0.113 1.00 0.00 C ATOM 332 C GLU A 24 -6.589 -5.816 0.993 1.00 0.00 C ATOM 333 O GLU A 24 -6.938 -4.640 1.086 1.00 0.00 O ATOM 334 CB GLU A 24 -7.950 -7.939 0.946 1.00 0.00 C ATOM 335 CG GLU A 24 -9.453 -7.756 1.165 1.00 0.00 C ATOM 336 CD GLU A 24 -10.255 -8.396 0.030 1.00 0.00 C ATOM 337 OE1 GLU A 24 -10.512 -7.676 -0.959 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.592 -9.590 0.177 1.00 0.00 O ATOM 0 H GLU A 24 -6.558 -8.309 -1.079 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.211 -6.256 -0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.765 -8.888 0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.441 -7.985 1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.742 -8.203 2.116 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.688 -6.694 1.227 1.00 0.00 H new ATOM 345 N HIS A 25 -5.543 -6.340 1.615 1.00 0.00 N ATOM 346 CA HIS A 25 -4.706 -5.530 2.484 1.00 0.00 C ATOM 347 C HIS A 25 -3.971 -4.478 1.652 1.00 0.00 C ATOM 348 O HIS A 25 -3.851 -3.326 2.067 1.00 0.00 O ATOM 349 CB HIS A 25 -3.757 -6.411 3.299 1.00 0.00 C ATOM 350 CG HIS A 25 -3.500 -5.905 4.698 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.293 -5.349 5.085 1.00 0.00 N ATOM 352 CD2 HIS A 25 -4.307 -5.876 5.798 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.380 -5.006 6.361 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.629 -5.334 6.802 1.00 0.00 N ATOM 0 H HIS A 25 -5.256 -7.315 1.534 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.328 -5.002 3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.172 -7.417 3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.806 -6.489 2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.325 -6.234 5.844 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.599 -4.547 6.950 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.983 -5.187 7.747 1.00 0.00 H new ATOM 362 N ALA A 26 -3.498 -4.910 0.492 1.00 0.00 N ATOM 363 CA ALA A 26 -2.778 -4.020 -0.402 1.00 0.00 C ATOM 364 C ALA A 26 -3.612 -2.759 -0.640 1.00 0.00 C ATOM 365 O ALA A 26 -3.133 -1.646 -0.432 1.00 0.00 O ATOM 366 CB ALA A 26 -2.450 -4.757 -1.702 1.00 0.00 C ATOM 0 H ALA A 26 -3.600 -5.866 0.151 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.833 -3.711 0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.910 -4.089 -2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.832 -5.627 -1.481 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.375 -5.081 -2.180 1.00 0.00 H new ATOM 372 N MET A 27 -4.845 -2.978 -1.073 1.00 0.00 N ATOM 373 CA MET A 27 -5.750 -1.873 -1.342 1.00 0.00 C ATOM 374 C MET A 27 -5.977 -1.031 -0.084 1.00 0.00 C ATOM 375 O MET A 27 -5.657 0.156 -0.062 1.00 0.00 O ATOM 376 CB MET A 27 -7.090 -2.420 -1.838 1.00 0.00 C ATOM 377 CG MET A 27 -7.385 -1.940 -3.261 1.00 0.00 C ATOM 378 SD MET A 27 -8.653 -0.684 -3.230 1.00 0.00 S ATOM 379 CE MET A 27 -8.436 0.015 -4.858 1.00 0.00 C ATOM 0 H MET A 27 -5.238 -3.903 -1.244 1.00 0.00 H new ATOM 0 HA MET A 27 -5.301 -1.238 -2.106 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.073 -3.510 -1.814 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.888 -2.098 -1.169 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.478 -1.541 -3.715 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.708 -2.779 -3.877 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.399 1.102 -4.785 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.505 -0.351 -5.290 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.271 -0.278 -5.494 1.00 0.00 H new ATOM 389 N GLU A 28 -6.526 -1.680 0.932 1.00 0.00 N ATOM 390 CA GLU A 28 -6.799 -1.006 2.190 1.00 0.00 C ATOM 391 C GLU A 28 -5.556 -0.255 2.671 1.00 0.00 C ATOM 392 O GLU A 28 -5.640 0.910 3.056 1.00 0.00 O ATOM 393 CB GLU A 28 -7.284 -1.997 3.250 1.00 0.00 C ATOM 394 CG GLU A 28 -7.280 -1.360 4.640 1.00 0.00 C ATOM 395 CD GLU A 28 -8.027 -2.236 5.648 1.00 0.00 C ATOM 396 OE1 GLU A 28 -7.705 -3.443 5.698 1.00 0.00 O ATOM 397 OE2 GLU A 28 -8.902 -1.680 6.345 1.00 0.00 O ATOM 0 H GLU A 28 -6.789 -2.665 0.910 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.597 -0.282 2.025 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.291 -2.334 3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.643 -2.879 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.253 -1.212 4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.745 -0.375 4.594 1.00 0.00 H new ATOM 404 N ALA A 29 -4.430 -0.953 2.633 1.00 0.00 N ATOM 405 CA ALA A 29 -3.171 -0.367 3.059 1.00 0.00 C ATOM 406 C ALA A 29 -3.075 1.065 2.530 1.00 0.00 C ATOM 407 O ALA A 29 -3.138 2.021 3.301 1.00 0.00 O ATOM 408 CB ALA A 29 -2.012 -1.244 2.582 1.00 0.00 C ATOM 0 H ALA A 29 -4.364 -1.919 2.313 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.118 -0.321 4.147 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.067 -0.804 2.902 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.111 -2.242 3.010 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.031 -1.312 1.494 1.00 0.00 H new ATOM 414 N LEU A 30 -2.923 1.168 1.218 1.00 0.00 N ATOM 415 CA LEU A 30 -2.817 2.468 0.576 1.00 0.00 C ATOM 416 C LEU A 30 -3.884 3.403 1.150 1.00 0.00 C ATOM 417 O LEU A 30 -3.559 4.412 1.773 1.00 0.00 O ATOM 418 CB LEU A 30 -2.882 2.321 -0.945 1.00 0.00 C ATOM 419 CG LEU A 30 -1.540 2.141 -1.659 1.00 0.00 C ATOM 420 CD1 LEU A 30 -1.702 1.296 -2.924 1.00 0.00 C ATOM 421 CD2 LEU A 30 -0.890 3.494 -1.952 1.00 0.00 C ATOM 0 H LEU A 30 -2.871 0.373 0.582 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.848 2.920 0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.514 1.465 -1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.374 3.203 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.868 1.599 -0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.734 1.183 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.091 0.313 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.397 1.789 -3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.062 3.338 -2.459 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.549 4.084 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.719 4.026 -1.016 1.00 0.00 H new ATOM 433 N LEU A 31 -5.135 3.034 0.918 1.00 0.00 N ATOM 434 CA LEU A 31 -6.251 3.827 1.404 1.00 0.00 C ATOM 435 C LEU A 31 -5.951 4.306 2.825 1.00 0.00 C ATOM 436 O LEU A 31 -5.980 5.505 3.099 1.00 0.00 O ATOM 437 CB LEU A 31 -7.559 3.042 1.283 1.00 0.00 C ATOM 438 CG LEU A 31 -8.095 2.847 -0.137 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.423 1.376 -0.402 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.296 3.758 -0.400 1.00 0.00 C ATOM 0 H LEU A 31 -5.400 2.196 0.400 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.382 4.717 0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.413 2.060 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.322 3.552 1.871 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.313 3.134 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.802 1.265 -1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.521 0.775 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.180 1.039 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.657 3.599 -1.416 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.091 3.525 0.308 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.996 4.799 -0.280 1.00 0.00 H new ATOM 452 N ASN A 32 -5.669 3.345 3.692 1.00 0.00 N ATOM 453 CA ASN A 32 -5.363 3.653 5.079 1.00 0.00 C ATOM 454 C ASN A 32 -4.286 4.738 5.130 1.00 0.00 C ATOM 455 O ASN A 32 -4.424 5.722 5.855 1.00 0.00 O ATOM 456 CB ASN A 32 -4.829 2.421 5.812 1.00 0.00 C ATOM 457 CG ASN A 32 -5.933 1.749 6.631 1.00 0.00 C ATOM 458 OD1 ASN A 32 -5.844 1.603 7.839 1.00 0.00 O ATOM 459 ND2 ASN A 32 -6.976 1.350 5.909 1.00 0.00 N ATOM 0 H ASN A 32 -5.646 2.352 3.461 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.281 3.989 5.561 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.423 1.712 5.091 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.009 2.711 6.469 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.765 0.891 6.364 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.987 1.503 4.901 1.00 0.00 H new ATOM 466 N THR A 33 -3.236 4.522 4.350 1.00 0.00 N ATOM 467 CA THR A 33 -2.136 5.469 4.297 1.00 0.00 C ATOM 468 C THR A 33 -2.349 6.471 3.161 1.00 0.00 C ATOM 469 O THR A 33 -3.466 6.634 2.673 1.00 0.00 O ATOM 470 CB THR A 33 -0.834 4.675 4.171 1.00 0.00 C ATOM 471 OG1 THR A 33 -0.843 4.205 2.826 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.844 3.397 5.012 1.00 0.00 C ATOM 0 H THR A 33 -3.125 3.705 3.750 1.00 0.00 H new ATOM 0 HA THR A 33 -2.083 6.065 5.208 1.00 0.00 H new ATOM 0 HB THR A 33 0.004 5.302 4.474 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.763 4.194 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.103 2.871 4.887 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.980 3.654 6.063 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.662 2.754 4.687 1.00 0.00 H new ATOM 480 N SER A 34 -1.259 7.116 2.772 1.00 0.00 N ATOM 481 CA SER A 34 -1.312 8.098 1.702 1.00 0.00 C ATOM 482 C SER A 34 -0.097 7.940 0.786 1.00 0.00 C ATOM 483 O SER A 34 -0.234 7.930 -0.437 1.00 0.00 O ATOM 484 CB SER A 34 -1.372 9.521 2.262 1.00 0.00 C ATOM 485 OG SER A 34 -1.789 10.464 1.279 1.00 0.00 O ATOM 0 H SER A 34 -0.334 6.978 3.179 1.00 0.00 H new ATOM 0 HA SER A 34 -2.220 7.925 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.060 9.549 3.107 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.390 9.803 2.641 1.00 0.00 H new ATOM 0 HG SER A 34 -1.816 11.360 1.676 1.00 0.00 H new ATOM 491 N THR A 35 1.065 7.820 1.411 1.00 0.00 N ATOM 492 CA THR A 35 2.303 7.663 0.668 1.00 0.00 C ATOM 493 C THR A 35 2.615 6.180 0.459 1.00 0.00 C ATOM 494 O THR A 35 1.938 5.315 1.014 1.00 0.00 O ATOM 495 CB THR A 35 3.404 8.416 1.417 1.00 0.00 C ATOM 496 OG1 THR A 35 3.439 7.794 2.699 1.00 0.00 O ATOM 497 CG2 THR A 35 3.021 9.866 1.718 1.00 0.00 C ATOM 0 H THR A 35 1.175 7.828 2.425 1.00 0.00 H new ATOM 0 HA THR A 35 2.221 8.090 -0.332 1.00 0.00 H new ATOM 0 HB THR A 35 4.321 8.397 0.829 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.599 8.473 3.388 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.837 10.355 2.250 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.830 10.393 0.783 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.123 9.884 2.335 1.00 0.00 H new ATOM 505 N MET A 36 3.640 5.931 -0.343 1.00 0.00 N ATOM 506 CA MET A 36 4.050 4.567 -0.632 1.00 0.00 C ATOM 507 C MET A 36 4.681 3.912 0.599 1.00 0.00 C ATOM 508 O MET A 36 4.166 2.919 1.111 1.00 0.00 O ATOM 509 CB MET A 36 5.058 4.570 -1.782 1.00 0.00 C ATOM 510 CG MET A 36 5.474 3.144 -2.150 1.00 0.00 C ATOM 511 SD MET A 36 6.142 3.111 -3.806 1.00 0.00 S ATOM 512 CE MET A 36 5.471 1.559 -4.379 1.00 0.00 C ATOM 0 H MET A 36 4.199 6.651 -0.802 1.00 0.00 H new ATOM 0 HA MET A 36 3.167 3.993 -0.913 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.622 5.061 -2.652 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.938 5.147 -1.498 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.218 2.779 -1.442 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.615 2.477 -2.082 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.274 0.942 -4.783 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.997 1.038 -3.547 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.732 1.747 -5.158 1.00 0.00 H new ATOM 522 N GLU A 37 5.788 4.494 1.037 1.00 0.00 N ATOM 523 CA GLU A 37 6.495 3.979 2.197 1.00 0.00 C ATOM 524 C GLU A 37 5.499 3.544 3.275 1.00 0.00 C ATOM 525 O GLU A 37 5.549 2.410 3.750 1.00 0.00 O ATOM 526 CB GLU A 37 7.478 5.015 2.745 1.00 0.00 C ATOM 527 CG GLU A 37 8.896 4.746 2.240 1.00 0.00 C ATOM 528 CD GLU A 37 9.934 5.442 3.123 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.673 6.606 3.496 1.00 0.00 O ATOM 530 OE2 GLU A 37 10.966 4.794 3.404 1.00 0.00 O ATOM 0 H GLU A 37 6.212 5.317 0.609 1.00 0.00 H new ATOM 0 HA GLU A 37 7.072 3.107 1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.164 6.014 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.466 4.992 3.835 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.084 3.672 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.993 5.097 1.213 1.00 0.00 H new ATOM 537 N GLN A 38 4.619 4.468 3.630 1.00 0.00 N ATOM 538 CA GLN A 38 3.614 4.195 4.643 1.00 0.00 C ATOM 539 C GLN A 38 2.914 2.866 4.351 1.00 0.00 C ATOM 540 O GLN A 38 2.919 1.961 5.184 1.00 0.00 O ATOM 541 CB GLN A 38 2.602 5.339 4.735 1.00 0.00 C ATOM 542 CG GLN A 38 3.253 6.601 5.305 1.00 0.00 C ATOM 543 CD GLN A 38 2.298 7.794 5.225 1.00 0.00 C ATOM 544 OE1 GLN A 38 2.903 8.958 5.009 1.00 0.00 O flip ATOM 545 NE2 GLN A 38 1.091 7.665 5.352 1.00 0.00 N flip ATOM 0 H GLN A 38 4.581 5.407 3.234 1.00 0.00 H new ATOM 0 HA GLN A 38 4.112 4.117 5.609 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.195 5.550 3.746 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.766 5.040 5.367 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.540 6.430 6.342 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.166 6.824 4.754 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.691 6.741 5.516 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.482 8.481 5.294 1.00 0.00 H new ATOM 554 N ALA A 39 2.328 2.791 3.165 1.00 0.00 N ATOM 555 CA ALA A 39 1.625 1.588 2.752 1.00 0.00 C ATOM 556 C ALA A 39 2.437 0.360 3.168 1.00 0.00 C ATOM 557 O ALA A 39 1.942 -0.497 3.899 1.00 0.00 O ATOM 558 CB ALA A 39 1.372 1.636 1.244 1.00 0.00 C ATOM 0 H ALA A 39 2.326 3.544 2.477 1.00 0.00 H new ATOM 0 HA ALA A 39 0.654 1.523 3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.845 0.734 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.767 2.510 1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.324 1.699 0.717 1.00 0.00 H new ATOM 564 N THR A 40 3.669 0.314 2.685 1.00 0.00 N ATOM 565 CA THR A 40 4.555 -0.795 2.997 1.00 0.00 C ATOM 566 C THR A 40 4.375 -1.227 4.454 1.00 0.00 C ATOM 567 O THR A 40 4.142 -2.403 4.732 1.00 0.00 O ATOM 568 CB THR A 40 5.985 -0.367 2.663 1.00 0.00 C ATOM 569 OG1 THR A 40 5.848 0.399 1.469 1.00 0.00 O ATOM 570 CG2 THR A 40 6.868 -1.546 2.249 1.00 0.00 C ATOM 0 H THR A 40 4.075 1.027 2.079 1.00 0.00 H new ATOM 0 HA THR A 40 4.315 -1.673 2.398 1.00 0.00 H new ATOM 0 HB THR A 40 6.426 0.131 3.527 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.729 0.718 1.182 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.872 -1.187 2.023 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.916 -2.268 3.064 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.446 -2.024 1.365 1.00 0.00 H new ATOM 578 N GLU A 41 4.490 -0.254 5.345 1.00 0.00 N ATOM 579 CA GLU A 41 4.343 -0.518 6.766 1.00 0.00 C ATOM 580 C GLU A 41 3.096 -1.368 7.021 1.00 0.00 C ATOM 581 O GLU A 41 3.199 -2.504 7.484 1.00 0.00 O ATOM 582 CB GLU A 41 4.290 0.786 7.564 1.00 0.00 C ATOM 583 CG GLU A 41 4.607 0.538 9.040 1.00 0.00 C ATOM 584 CD GLU A 41 5.031 1.834 9.735 1.00 0.00 C ATOM 585 OE1 GLU A 41 4.297 2.832 9.570 1.00 0.00 O ATOM 586 OE2 GLU A 41 6.079 1.797 10.415 1.00 0.00 O ATOM 0 H GLU A 41 4.684 0.720 5.110 1.00 0.00 H new ATOM 0 HA GLU A 41 5.216 -1.077 7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.003 1.499 7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.301 1.234 7.471 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.731 0.123 9.539 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.403 -0.202 9.125 1.00 0.00 H new ATOM 593 N TYR A 42 1.948 -0.786 6.709 1.00 0.00 N ATOM 594 CA TYR A 42 0.683 -1.476 6.899 1.00 0.00 C ATOM 595 C TYR A 42 0.812 -2.961 6.554 1.00 0.00 C ATOM 596 O TYR A 42 0.450 -3.822 7.355 1.00 0.00 O ATOM 597 CB TYR A 42 -0.303 -0.823 5.928 1.00 0.00 C ATOM 598 CG TYR A 42 -1.763 -1.210 6.171 1.00 0.00 C ATOM 599 CD1 TYR A 42 -2.288 -2.336 5.568 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.556 -0.434 6.992 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.662 -2.700 5.797 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.930 -0.798 7.220 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.415 -1.913 6.611 1.00 0.00 C ATOM 604 OH TYR A 42 -5.713 -2.257 6.827 1.00 0.00 O ATOM 0 H TYR A 42 1.867 0.156 6.326 1.00 0.00 H new ATOM 0 HA TYR A 42 0.358 -1.404 7.937 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.208 0.260 6.003 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -0.030 -1.097 4.909 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.668 -2.943 4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.146 0.447 7.464 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.085 -3.578 5.333 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.561 -0.199 7.860 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.945 -3.028 6.268 1.00 0.00 H new ATOM 614 N LEU A 43 1.328 -3.217 5.361 1.00 0.00 N ATOM 615 CA LEU A 43 1.509 -4.583 4.900 1.00 0.00 C ATOM 616 C LEU A 43 2.584 -5.265 5.749 1.00 0.00 C ATOM 617 O LEU A 43 2.310 -6.256 6.424 1.00 0.00 O ATOM 618 CB LEU A 43 1.803 -4.608 3.399 1.00 0.00 C ATOM 619 CG LEU A 43 0.637 -4.236 2.481 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.143 -3.614 1.177 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.267 -5.443 2.226 1.00 0.00 C ATOM 0 H LEU A 43 1.627 -2.501 4.699 1.00 0.00 H new ATOM 0 HA LEU A 43 0.590 -5.154 5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.629 -3.925 3.199 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.145 -5.608 3.132 1.00 0.00 H new ATOM 0 HG LEU A 43 0.033 -3.482 2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.294 -3.359 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.713 -2.712 1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.783 -4.328 0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.088 -5.151 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.311 -6.237 1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.669 -5.803 3.173 1.00 0.00 H new ATOM 633 N LEU A 44 3.783 -4.706 5.688 1.00 0.00 N ATOM 634 CA LEU A 44 4.901 -5.248 6.443 1.00 0.00 C ATOM 635 C LEU A 44 4.418 -5.659 7.835 1.00 0.00 C ATOM 636 O LEU A 44 4.653 -6.785 8.270 1.00 0.00 O ATOM 637 CB LEU A 44 6.065 -4.255 6.463 1.00 0.00 C ATOM 638 CG LEU A 44 6.789 -4.044 5.132 1.00 0.00 C ATOM 639 CD1 LEU A 44 7.654 -2.782 5.173 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.601 -5.282 4.746 1.00 0.00 C ATOM 0 H LEU A 44 4.006 -3.883 5.128 1.00 0.00 H new ATOM 0 HA LEU A 44 5.287 -6.146 5.961 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.689 -3.291 6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.793 -4.594 7.200 1.00 0.00 H new ATOM 0 HG LEU A 44 6.039 -3.896 4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.158 -2.655 4.215 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.023 -1.915 5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.398 -2.876 5.964 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.105 -5.105 3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.343 -5.486 5.518 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.934 -6.139 4.648 1.00 0.00 H new ATOM 652 N THR A 45 3.754 -4.723 8.496 1.00 0.00 N ATOM 653 CA THR A 45 3.236 -4.973 9.831 1.00 0.00 C ATOM 654 C THR A 45 2.263 -6.154 9.812 1.00 0.00 C ATOM 655 O THR A 45 2.436 -7.117 10.558 1.00 0.00 O ATOM 656 CB THR A 45 2.609 -3.676 10.346 1.00 0.00 C ATOM 657 OG1 THR A 45 1.777 -3.243 9.273 1.00 0.00 O ATOM 658 CG2 THR A 45 3.634 -2.551 10.501 1.00 0.00 C ATOM 0 H THR A 45 3.562 -3.790 8.132 1.00 0.00 H new ATOM 0 HA THR A 45 4.033 -5.260 10.518 1.00 0.00 H new ATOM 0 HB THR A 45 2.127 -3.862 11.306 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.289 -2.655 8.679 1.00 0.00 H new ATOM 0 HG21 THR A 45 3.137 -1.654 10.869 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.404 -2.856 11.210 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.093 -2.341 9.535 1.00 0.00 H new ATOM 666 N HIS A 46 1.262 -6.040 8.953 1.00 0.00 N ATOM 667 CA HIS A 46 0.261 -7.086 8.827 1.00 0.00 C ATOM 668 C HIS A 46 0.332 -7.700 7.428 1.00 0.00 C ATOM 669 O HIS A 46 -0.328 -7.227 6.504 1.00 0.00 O ATOM 670 CB HIS A 46 -1.131 -6.550 9.170 1.00 0.00 C ATOM 671 CG HIS A 46 -2.117 -7.619 9.579 1.00 0.00 C ATOM 672 ND1 HIS A 46 -2.667 -8.515 8.679 1.00 0.00 N ATOM 673 CD2 HIS A 46 -2.644 -7.925 10.799 1.00 0.00 C ATOM 674 CE1 HIS A 46 -3.488 -9.319 9.339 1.00 0.00 C ATOM 675 NE2 HIS A 46 -3.473 -8.951 10.652 1.00 0.00 N ATOM 0 H HIS A 46 1.122 -5.239 8.337 1.00 0.00 H new ATOM 0 HA HIS A 46 0.468 -7.880 9.544 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.041 -5.825 9.979 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.527 -6.016 8.306 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -2.424 -7.418 11.727 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -4.067 -10.124 8.912 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.011 -9.392 11.398 1.00 0.00 H new ATOM 683 N PRO A 47 1.160 -8.772 7.312 1.00 0.00 N ATOM 684 CA PRO A 47 1.327 -9.456 6.040 1.00 0.00 C ATOM 685 C PRO A 47 0.106 -10.320 5.719 1.00 0.00 C ATOM 686 O PRO A 47 -0.424 -10.264 4.611 1.00 0.00 O ATOM 687 CB PRO A 47 2.604 -10.265 6.193 1.00 0.00 C ATOM 688 CG PRO A 47 2.854 -10.372 7.688 1.00 0.00 C ATOM 689 CD PRO A 47 1.958 -9.360 8.384 1.00 0.00 C ATOM 0 HA PRO A 47 1.407 -8.767 5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.497 -11.252 5.743 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.439 -9.775 5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.636 -11.380 8.040 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.902 -10.174 7.915 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.325 -9.839 9.131 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.545 -8.602 8.902 1.00 0.00 H new TER 697 PRO A 47