#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k2y s ALA 4 N 0.00 2.76 -0.06 2.24 0.00 -1.26 -5.04 121.76 120.40 3k2y s ALA 4 Ca 0.00 -1.51 0.05 0.00 0.00 0.00 0.00 51.96 50.50 3k2y s ALA 4 Cb 0.00 -0.59 -0.00 0.00 0.00 0.00 0.00 23.12 22.53 3k2y s ALA 4 CO 0.00 0.48 -0.20 0.00 0.00 0.00 0.00 175.76 176.03 3k2y s ALA 5 N -1.59 1.82 -0.14 0.00 0.00 -1.26 -0.18 121.76 120.41 3k2y s ALA 5 Ca 0.22 -0.83 -0.02 0.00 0.00 0.00 0.00 51.96 51.32 3k2y s ALA 5 Cb -0.09 -0.61 -0.02 0.00 0.00 0.00 0.00 23.12 22.40 3k2y s ALA 5 CO 0.12 0.32 -0.07 0.08 0.00 0.00 0.00 175.76 176.21 3k2y s VAL 6 N 0.05 3.62 0.39 0.00 1.01 0.11 -4.88 120.40 120.71 3k2y s VAL 6 Ca -0.07 -0.46 -0.25 0.00 0.00 0.00 0.00 61.98 61.21 3k2y s VAL 6 Cb -0.13 -2.56 -0.09 0.00 0.00 0.00 0.00 36.38 33.59 3k2y s VAL 6 CO 0.04 0.51 1.07 0.00 0.00 0.00 0.00 175.10 176.72 3k2y s ALA 7 N 0.30 3.11 0.00 5.51 0.00 -1.26 -0.13 121.76 129.29 3k2y s ALA 7 Ca -0.06 0.76 0.00 0.00 0.00 0.00 0.00 51.96 52.66 3k2y s ALA 7 Cb -0.15 -3.29 0.00 0.00 0.00 0.00 0.00 23.12 19.68 3k2y s ALA 7 CO 0.04 -0.27 0.00 1.28 0.00 0.00 0.00 175.76 176.81 3k2y n LEU 8 N 0.03 0.00 -3.82 0.00 4.77 -0.14 -4.90 117.00 112.94 3k2y n LEU 8 Ca 0.05 0.00 -0.06 0.00 -0.03 0.00 0.00 56.01 55.97 3k2y n LEU 8 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 3k2y n LEU 8 CO 0.46 0.00 0.62 -0.62 -1.33 0.00 0.00 177.39 176.53 3k2y s ASP 9 N 0.07 -0.11 0.29 -1.43 -1.08 -1.25 -4.97 116.67 108.19 3k2y s ASP 9 Ca 0.00 -0.72 -0.19 0.00 -0.52 0.00 0.00 52.55 51.13 3k2y s ASP 9 Cb 0.00 0.65 -0.09 0.00 -1.46 0.00 0.00 42.92 42.02 3k2y s ASP 9 CO 0.00 -1.26 0.78 0.42 0.52 0.00 0.00 175.17 175.63 3k2y s THR 10 N -2.96 4.55 0.06 1.71 -4.23 -1.26 -1.74 115.64 111.77 3k2y s THR 10 Ca 0.15 1.23 0.01 0.00 -1.18 0.00 0.00 61.69 61.90 3k2y s THR 10 Cb -0.04 -3.75 -0.03 0.00 1.34 0.00 0.00 72.50 70.02 3k2y s THR 10 CO 0.07 -0.00 -0.05 0.68 -0.54 0.00 0.00 174.62 174.77 3k2y s VAL 11 N -1.78 0.44 -0.12 2.29 -7.23 -0.33 -4.97 120.40 108.70 3k2y s VAL 11 Ca 0.50 -1.52 -0.05 0.00 -1.81 0.00 0.00 61.98 59.10 3k2y s VAL 11 Cb -0.14 -1.14 -0.04 0.00 0.56 0.00 0.00 36.38 35.63 3k2y s VAL 11 CO 0.19 -0.72 0.05 -0.89 -0.31 0.00 0.00 175.10 173.42 3k2y s THR 12 N -2.78 4.73 -0.18 5.32 2.01 -1.26 -1.08 115.64 122.40 3k2y s THR 12 Ca 0.01 -0.08 -0.13 0.00 0.31 0.00 0.00 61.69 61.80 3k2y s THR 12 Cb -0.00 -3.05 -0.05 0.00 0.01 0.00 0.00 72.50 69.41 3k2y s THR 12 CO -0.04 0.57 0.28 -0.69 -0.69 0.00 0.00 174.62 174.04 3k2y s VAL 13 N -0.54 5.31 0.24 3.82 1.01 0.12 -0.55 120.40 129.81 3k2y s VAL 13 Ca 0.10 0.49 0.01 0.00 0.00 0.00 0.00 61.98 62.59 3k2y s VAL 13 Cb -0.12 -3.61 -0.01 0.00 0.00 0.00 0.00 36.38 32.64 3k2y s VAL 13 CO 0.02 0.37 0.05 1.33 0.00 0.00 0.00 175.10 176.87 3k2y n VAL 14 N 3.78 0.00 -1.17 2.92 0.24 0.95 -4.31 118.33 120.73 3k2y n VAL 14 Ca -0.12 -1.30 -0.06 0.00 -2.04 0.00 0.00 64.34 60.82 3k2y n VAL 14 Cb 0.52 0.39 -0.03 0.00 -1.47 0.00 0.00 33.84 33.25 3k2y n VAL 14 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3k2y n GLY 15 N 1.02 0.83 0.15 7.63 0.00 -1.26 -0.73 105.19 112.83 3k2y n GLY 15 Ca -0.06 -0.64 -0.10 0.00 0.00 0.00 0.00 46.02 45.22 3k2y n GLY 15 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3k2y h GLU 16 N 0.09 0.43 0.00 1.61 3.07 -1.88 -2.62 114.58 115.28 3k2y h GLU 16 Ca -0.12 -0.07 0.00 0.00 -0.50 0.00 0.00 59.36 58.67 3k2y h GLU 16 Cb 0.43 -0.07 0.00 0.00 -0.84 0.00 0.00 28.75 28.27 3k2y h GLU 16 CO 0.18 0.44 0.15 2.89 -1.40 0.00 0.00 179.01 181.26 3k2y n ARG 17 N -4.76 0.07 -0.03 2.33 0.00 -1.26 0.13 116.66 113.13 3k2y n ARG 17 Ca -0.02 0.52 0.12 0.00 -0.00 0.00 0.00 57.85 58.47 3k2y n ARG 17 Cb 0.12 -1.88 0.12 0.00 -0.00 0.00 0.00 32.46 30.82 3k2y n ARG 17 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 3k2y n TYR 18 N -1.86 0.09 -3.68 2.89 4.01 -0.99 -4.92 117.16 112.71 3k2y n TYR 18 Ca -0.01 -0.05 -0.37 0.00 -0.16 0.00 0.00 57.90 57.32 3k2y n TYR 18 Cb 0.17 -0.00 -0.07 0.00 -0.31 0.00 0.00 39.34 39.13 3k2y n TYR 18 CO 0.00 0.00 0.00 0.08 -0.46 0.00 0.00 176.86 176.48 3k2y s VAL 19 N -1.88 5.34 0.36 -0.72 1.01 0.12 -5.07 120.40 119.56 3k2y s VAL 19 Ca 0.30 0.42 -0.26 0.00 0.00 0.00 0.00 61.98 62.43 3k2y s VAL 19 Cb 0.20 -3.54 -0.09 0.00 0.00 0.00 0.00 36.38 32.95 3k2y s VAL 19 CO 0.30 0.51 1.10 -1.81 0.00 0.00 0.00 175.10 175.20 3k2y s ASP 20 N -0.32 6.88 -2.01 3.32 1.01 -1.26 -2.97 116.67 121.32 3k2y s ASP 20 Ca 0.16 2.20 0.00 0.00 0.71 0.00 0.00 52.55 55.62 3k2y s ASP 20 Cb -0.13 -2.61 0.00 0.00 1.01 0.00 0.00 42.92 41.19 3k2y s ASP 20 CO 0.04 -0.41 0.00 0.47 0.21 0.00 0.00 175.17 175.48 3k2y n ASP 21 N 0.43 -5.20 0.03 0.27 8.00 -1.26 -4.83 116.55 113.99 3k2y n ASP 21 Ca 0.03 0.47 0.12 0.00 0.71 0.00 0.00 54.79 56.11 3k2y n ASP 21 Cb 0.47 -4.56 0.57 0.00 -0.02 0.00 0.00 41.12 37.59 3k2y n ASP 21 CO 0.00 0.00 0.00 -0.29 -0.39 0.00 0.00 177.20 176.52 3k2y h ILE 22 N 0.00 0.91 -0.19 0.53 6.09 -1.85 0.33 117.51 123.32 3k2y h ILE 22 Ca -0.39 -0.08 -0.02 0.00 -1.37 0.00 0.00 64.86 63.00 3k2y h ILE 22 Cb 1.27 0.67 -0.01 0.00 0.47 0.00 0.00 36.82 39.22 3k2y h ILE 22 CO 0.57 0.04 0.03 0.58 -3.07 0.00 0.00 178.15 176.30 3k2y h VAL 23 N 0.22 1.22 -0.22 2.19 2.07 -1.88 -1.73 116.25 118.13 3k2y h VAL 23 Ca 0.19 -0.73 -0.10 0.00 0.82 0.00 0.00 66.70 66.88 3k2y h VAL 23 Cb 0.45 1.34 -0.01 0.00 -1.52 0.00 0.00 31.29 31.55 3k2y h VAL 23 CO -0.03 0.22 -0.29 0.00 0.02 0.00 0.00 177.57 177.49 3k2y h ALA 24 N 0.83 1.10 0.17 1.67 0.00 -1.67 -3.20 119.26 118.15 3k2y h ALA 24 Ca 0.06 -0.36 -0.01 0.00 0.00 0.00 0.00 54.91 54.60 3k2y h ALA 24 Cb 0.31 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3k2y h ALA 24 CO 0.00 0.56 -0.08 1.15 0.00 0.00 0.00 179.25 180.89 3k2y h THR 25 N 0.38 0.94 -0.25 0.00 2.02 -0.81 -2.90 112.91 112.29 3k2y h THR 25 Ca 0.05 -0.57 0.07 0.00 0.77 0.00 0.00 66.41 66.73 3k2y h THR 25 Cb 0.71 1.29 -0.01 0.00 -1.74 0.00 0.00 68.15 68.40 3k2y h THR 25 CO 0.05 0.13 0.35 -0.07 0.37 0.00 0.00 175.52 176.36 3k2y h LEU 26 N -0.51 0.00 -0.92 2.58 4.07 -1.34 -0.24 115.31 118.95 3k2y h LEU 26 Ca -0.02 0.00 -0.08 0.00 0.08 0.00 0.00 57.88 57.86 3k2y h LEU 26 Cb 0.39 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.11 3k2y h LEU 26 CO 0.04 0.00 -0.05 0.74 -1.08 0.00 0.00 178.44 178.09 3k2y h THR 27 N 0.00 1.24 -0.14 0.22 2.02 -1.51 -2.41 112.91 112.34 3k2y h THR 27 Ca 0.12 -1.05 -0.02 0.00 0.77 0.00 0.00 66.41 66.23 3k2y h THR 27 Cb 0.82 0.96 -0.01 0.00 -1.74 0.00 0.00 68.15 68.18 3k2y h THR 27 CO -0.00 0.36 0.03 0.35 0.37 0.00 0.00 175.52 176.63 3k2y n THR 28 N -4.20 0.76 -4.74 3.16 -2.24 -0.10 -4.84 114.28 102.08 3k2y n THR 28 Ca 0.02 -0.31 -0.27 0.00 -2.27 0.00 0.00 64.05 61.22 3k2y n THR 28 Cb 0.32 -0.55 -0.14 0.00 -2.10 0.00 0.00 70.33 67.86 3k2y n THR 28 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 3k2y s LEU 29 N -0.59 2.15 0.04 3.22 2.96 -0.91 -5.01 118.68 120.54 3k2y s LEU 29 Ca 0.11 -0.52 -0.03 0.00 -0.22 0.00 0.00 54.13 53.48 3k2y s LEU 29 Cb 0.09 -1.05 -0.02 0.00 0.50 0.00 0.00 46.19 45.71 3k2y s LEU 29 CO 0.03 0.19 0.02 -0.13 -1.32 0.00 0.00 176.35 175.14 3k2y s ARG 30 N -1.12 0.53 0.34 1.98 1.81 -1.26 -5.03 118.95 116.19 3k2y s ARG 30 Ca 0.08 -0.87 -0.28 0.00 -1.72 0.00 0.00 55.73 52.94 3k2y s ARG 30 Cb -0.09 0.20 -0.10 0.00 -0.45 0.00 0.00 34.95 34.51 3k2y s ARG 30 CO 0.02 -0.11 1.24 0.08 -0.68 0.00 0.00 175.30 175.84 3k2y s VAL 31 N -2.77 2.95 0.00 3.52 1.01 -1.26 -2.55 120.40 121.31 3k2y s VAL 31 Ca -0.04 0.93 0.00 0.00 0.00 0.00 0.00 61.98 62.87 3k2y s VAL 31 Cb -0.00 -3.58 0.00 0.00 0.00 0.00 0.00 36.38 32.80 3k2y s VAL 31 CO -0.06 0.20 0.00 0.61 0.00 0.00 0.00 175.10 175.85 3k2y n GLY 32 N 0.85 0.54 3.53 4.51 0.00 0.18 -4.96 105.19 109.84 3k2y n GLY 32 Ca 0.01 -0.55 -0.32 0.00 0.00 0.00 0.00 46.02 45.16 3k2y n GLY 32 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3k2y s MET 33 N -1.08 2.39 0.19 1.61 0.00 -1.06 -4.84 119.30 116.51 3k2y s MET 33 Ca 0.00 -0.80 -0.14 0.00 0.00 0.00 0.00 55.69 54.75 3k2y s MET 33 Cb 0.00 -2.38 -0.07 0.00 0.00 0.00 0.00 34.83 32.38 3k2y s MET 33 CO 0.00 0.59 0.58 0.00 0.00 0.00 0.00 175.02 176.19 3k2y s ALA 34 N -0.93 3.54 0.36 4.11 0.00 -1.26 0.33 121.76 127.91 3k2y s ALA 34 Ca 0.15 -0.12 0.07 0.00 0.00 0.00 0.00 51.96 52.06 3k2y s ALA 34 Cb -0.11 -2.55 -0.07 0.00 0.00 0.00 0.00 23.12 20.39 3k2y s ALA 34 CO 0.06 0.45 -0.01 0.14 0.00 0.00 0.00 175.76 176.39 3k2y s VAL 35 N -1.59 1.80 0.18 0.00 -7.23 0.78 -4.53 120.40 109.81 3k2y s VAL 35 Ca 0.42 -2.06 0.06 0.00 -1.81 0.00 0.00 61.98 58.58 3k2y s VAL 35 Cb -0.14 -2.80 -0.04 0.00 0.56 0.00 0.00 36.38 33.97 3k2y s VAL 35 CO 0.20 -0.09 0.13 -0.76 -0.31 0.00 0.00 175.10 174.26 3k2y s LEU 36 N -3.59 3.73 -0.04 1.32 1.43 0.11 -2.80 118.68 118.84 3k2y s LEU 36 Ca 0.34 -0.19 0.07 0.00 -1.03 0.00 0.00 54.13 53.32 3k2y s LEU 36 Cb 0.07 -2.33 -0.01 0.00 0.03 0.00 0.00 46.19 43.94 3k2y s LEU 36 CO 0.16 0.05 -0.25 -0.76 0.23 0.00 0.00 176.35 175.79 3k2y s LEU 37 N -3.21 2.05 -0.18 1.79 1.02 -1.26 -0.60 118.68 118.29 3k2y s LEU 37 Ca 0.31 -0.48 0.00 0.00 0.02 0.00 0.00 54.13 53.98 3k2y s LEU 37 Cb -0.10 -1.32 0.04 0.00 0.02 0.00 0.00 46.19 44.84 3k2y s LEU 37 CO 0.23 0.28 -0.08 -1.10 0.02 0.00 0.00 176.35 175.69 3k2y s GLN 38 N -0.38 1.76 0.34 1.70 -0.21 0.30 -4.98 119.66 118.18 3k2y s GLN 38 Ca 0.04 -0.65 -0.28 0.00 0.02 0.00 0.00 55.36 54.48 3k2y s GLN 38 Cb -0.11 -2.18 -0.10 0.00 1.00 0.00 0.00 33.01 31.62 3k2y s GLN 38 CO 0.01 -0.41 1.28 0.50 -2.12 0.00 0.00 175.29 174.55 3k2y s ARG 39 N 1.52 4.34 -0.44 2.91 6.06 -1.26 -1.13 118.95 130.95 3k2y s ARG 39 Ca 0.00 2.15 0.07 0.00 -2.50 0.00 0.00 55.73 55.46 3k2y s ARG 39 Cb -0.15 -3.04 0.24 0.00 0.06 0.00 0.00 34.95 32.06 3k2y s ARG 39 CO -0.08 -0.18 0.54 0.39 -2.50 0.00 0.00 175.30 173.47 3k2y n GLU 40 N 0.75 1.01 0.25 5.12 1.02 -0.53 -4.91 120.64 123.35 3k2y n GLU 40 Ca 0.00 -3.51 0.17 0.00 -0.02 0.00 0.00 57.16 53.81 3k2y n GLU 40 Cb 0.42 -1.47 0.80 0.00 -0.02 0.00 0.00 31.44 31.18 3k2y n GLU 40 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 3k2y h SER 41 N 4.23 0.00 -0.34 1.62 4.64 -1.79 -2.11 113.55 119.79 3k2y h SER 41 Ca 0.12 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 3k2y h SER 41 Cb 0.84 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.93 3k2y h SER 41 CO 0.53 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.10 3k2y n GLY 42 N -0.52 1.22 3.65 -0.77 0.00 -1.26 -4.56 105.19 102.94 3k2y n GLY 42 Ca -0.01 -0.61 -0.42 0.00 0.00 0.00 0.00 46.02 44.99 3k2y n GLY 42 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3k2y s ASN 43 N -1.42 6.37 0.04 1.61 2.47 -0.79 -4.85 114.94 118.37 3k2y s ASN 43 Ca 0.36 2.44 0.05 0.00 0.42 0.00 0.00 52.86 56.12 3k2y s ASN 43 Cb 0.20 -2.53 0.23 0.00 -1.45 0.00 0.00 41.25 37.70 3k2y s ASN 43 CO 0.29 -1.15 1.14 0.00 -3.72 0.00 0.00 177.10 173.66 3k2y n GLN 44 N 7.62 0.02 -0.01 0.43 0.00 -1.26 -2.18 117.38 121.99 3k2y n GLN 44 Ca 0.20 0.48 0.08 0.00 0.00 0.00 0.00 57.00 57.77 3k2y n GLN 44 Cb 0.42 -1.56 -0.14 0.00 0.00 0.00 0.00 30.24 28.96 3k2y n GLN 44 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.06 177.72 3k2y n TYR 45 N -1.60 0.00 -3.35 2.61 4.01 -1.26 -4.96 117.16 112.61 3k2y n TYR 45 Ca 0.00 0.00 0.02 0.00 -0.16 0.00 0.00 57.90 57.77 3k2y n TYR 45 Cb 0.03 -0.46 -0.03 0.00 -0.31 0.00 0.00 39.34 38.57 3k2y n TYR 45 CO 0.00 0.00 0.00 0.34 -0.46 0.00 0.00 176.86 176.74 3k2y s ASP 46 N -4.22 -0.63 0.00 7.72 2.15 -0.92 -5.03 116.67 115.72 3k2y s ASP 46 Ca -0.07 0.73 0.00 0.00 0.43 0.00 0.00 52.55 53.64 3k2y s ASP 46 Cb 0.11 1.67 0.00 0.00 -0.30 0.00 0.00 42.92 44.40 3k2y s ASP 46 CO 0.77 -0.12 0.60 -0.90 -0.17 0.00 0.00 175.17 175.35 3k2y n ASP 47 N 5.12 0.75 0.00 -0.34 5.75 -1.25 -2.27 116.55 124.31 3k2y n ASP 47 Ca -0.08 -1.95 0.00 0.00 -0.01 0.00 0.00 54.79 52.74 3k2y n ASP 47 Cb 0.52 -0.38 0.00 0.00 -1.03 0.00 0.00 41.12 40.24 3k2y n ASP 47 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 3k2y n ASN 48 N -0.11 1.12 -4.67 -1.12 3.02 -1.26 -4.51 115.26 107.73 3k2y n ASN 48 Ca 0.00 -1.48 -0.39 0.00 -0.03 0.00 0.00 54.58 52.67 3k2y n ASN 48 Cb 0.19 0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.39 3k2y n ASN 48 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3k2y n ALA 49 N -0.24 0.88 -3.60 5.41 0.00 -0.96 -4.63 120.51 117.37 3k2y n ALA 49 Ca 0.00 0.15 -0.21 0.00 0.00 0.00 0.00 53.44 53.38 3k2y n ALA 49 Cb 0.28 -2.22 -0.16 0.00 0.00 0.00 0.00 19.45 17.35 3k2y n ALA 49 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 3k2y s ILE 50 N -1.32 -0.19 0.20 0.00 1.01 -1.26 -1.45 121.20 118.19 3k2y s ILE 50 Ca 0.68 0.06 -0.12 0.00 0.00 0.00 0.00 60.65 61.27 3k2y s ILE 50 Cb -0.47 -0.47 -0.07 0.00 0.01 0.00 0.00 42.46 41.46 3k2y s ILE 50 CO 0.52 -0.09 0.56 -0.94 0.00 0.00 0.00 174.94 175.00 3k2y s SER 51 N 2.23 6.72 -0.09 3.58 1.04 -0.28 -1.29 113.70 125.60 3k2y s SER 51 Ca 0.04 1.01 -0.01 0.00 0.48 0.00 0.00 55.95 57.47 3k2y s SER 51 Cb -0.14 -2.26 -0.03 0.00 0.10 0.00 0.00 66.02 63.68 3k2y s SER 51 CO -0.08 -0.02 -0.04 -0.69 0.98 0.00 0.00 173.24 173.39 3k2y s VAL 52 N -1.69 3.90 0.14 5.02 1.01 -0.05 -0.54 120.40 128.18 3k2y s VAL 52 Ca 0.44 -0.39 0.02 0.00 0.00 0.00 0.00 61.98 62.05 3k2y s VAL 52 Cb -0.13 -2.63 -0.04 0.00 0.00 0.00 0.00 36.38 33.58 3k2y s VAL 52 CO 0.20 0.58 -0.02 0.26 0.00 0.00 0.00 175.10 176.12 3k2y s TRP 53 N -0.59 1.05 0.77 5.22 0.52 0.23 -0.96 118.94 125.19 3k2y s TRP 53 Ca 0.09 -0.99 -0.08 0.00 0.02 0.00 0.00 56.10 55.14 3k2y s TRP 53 Cb -0.12 -0.60 0.17 0.00 -1.15 0.00 0.00 33.47 31.77 3k2y s TRP 53 CO 0.02 -0.21 1.06 0.25 0.02 0.00 0.00 176.95 178.09 3k2y n THR 54 N -0.14 0.00 0.24 2.01 -2.24 -0.86 0.08 114.28 113.36 3k2y n THR 54 Ca -0.09 -1.11 0.13 0.00 -2.27 0.00 0.00 64.05 60.71 3k2y n THR 54 Cb 0.62 -1.29 0.47 0.00 -2.10 0.00 0.00 70.33 68.03 3k2y n THR 54 CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 3k2y h LEU 55 N 0.00 0.00 -1.52 3.22 3.38 -1.92 -2.01 115.31 116.46 3k2y h LEU 55 Ca -0.34 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.63 3k2y h LEU 55 Cb 1.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.82 3k2y h LEU 55 CO 0.29 0.09 0.00 0.00 0.09 0.00 0.00 178.44 178.92 3k2y n GLN 56 N -3.19 1.96 -3.42 1.13 3.00 -1.26 -4.95 117.38 110.66 3k2y n GLN 56 Ca 0.01 -1.49 -0.18 0.00 -0.01 0.00 0.00 57.00 55.34 3k2y n GLN 56 Cb 0.42 -1.35 0.09 0.00 0.00 0.00 0.00 30.24 29.39 3k2y n GLN 56 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.06 178.64 3k2y n HIS 57 N 0.71 -2.25 -4.30 1.08 -0.00 -0.76 -5.03 115.22 104.66 3k2y n HIS 57 Ca 0.15 0.93 -0.35 0.00 0.46 0.00 0.00 57.72 58.91 3k2y n HIS 57 Cb 0.36 -4.98 -0.10 0.00 -0.12 0.00 0.00 29.99 25.15 3k2y n HIS 57 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3k2y s ALA 58 N -3.34 3.28 0.32 1.57 0.00 -1.26 -4.85 121.76 117.48 3k2y s ALA 58 Ca 0.11 -0.79 -0.29 0.00 0.00 0.00 0.00 51.96 50.99 3k2y s ALA 58 Cb -0.05 -1.58 -0.10 0.00 0.00 0.00 0.00 23.12 21.39 3k2y s ALA 58 CO 0.71 0.46 1.31 0.21 0.00 0.00 0.00 175.76 178.45 3k2y s LYS 59 N -0.47 4.36 -0.07 0.00 2.20 -1.26 -2.04 119.74 122.46 3k2y s LYS 59 Ca 0.09 2.20 0.03 0.00 -0.36 0.00 0.00 55.97 57.93 3k2y s LYS 59 Cb -0.12 -3.08 -0.06 0.00 -1.51 0.00 0.00 37.83 33.05 3k2y s LYS 59 CO 0.02 -0.20 -0.02 1.28 -0.36 0.00 0.00 175.35 176.07 3k2y n LEU 60 N 1.00 1.48 0.00 5.43 4.77 -0.13 -4.84 117.00 124.72 3k2y n LEU 60 Ca 0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 3k2y n LEU 60 Cb 0.42 -0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 3k2y n LEU 60 CO 0.59 0.39 0.00 0.61 -1.33 0.00 0.00 177.39 177.65 3k2y n GLY 61 N 2.87 0.03 3.07 -0.72 0.00 -1.20 -4.27 105.19 104.97 3k2y n GLY 61 Ca -0.12 -1.04 -0.13 0.00 0.00 0.00 0.00 46.02 44.73 3k2y n GLY 61 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3k2y s TYR 62 N -4.00 0.68 0.22 1.61 1.51 0.09 -0.87 117.35 116.59 3k2y s TYR 62 Ca 0.00 -0.51 -0.31 0.00 -1.01 0.00 0.00 57.07 55.24 3k2y s TYR 62 Cb 0.00 -0.41 -0.11 0.00 -0.11 0.00 0.00 41.96 41.34 3k2y s TYR 62 CO 0.00 -0.08 1.57 0.42 -1.11 0.00 0.00 175.55 176.34 3k2y s ILE 63 N -1.44 2.40 0.34 2.71 -1.09 -0.41 -0.04 121.20 123.68 3k2y s ILE 63 Ca -0.09 0.31 -0.25 0.00 -2.23 0.00 0.00 60.65 58.39 3k2y s ILE 63 Cb -0.10 -3.20 -0.14 0.00 -1.58 0.00 0.00 42.46 37.44 3k2y s ILE 63 CO 0.00 0.04 0.61 0.00 -1.23 0.00 0.00 174.94 174.36 3k2y n ALA 64 N 3.13 -1.61 -0.11 9.38 0.00 0.29 -4.73 120.51 126.85 3k2y n ALA 64 Ca 0.11 0.27 0.05 0.00 0.00 0.00 0.00 53.44 53.87 3k2y n ALA 64 Cb 0.38 -1.77 0.37 0.00 0.00 0.00 0.00 19.45 18.42 3k2y n ALA 64 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 3k2y h ARG 65 N 1.08 0.69 -0.13 0.00 2.43 -1.91 -1.76 114.38 114.79 3k2y h ARG 65 Ca -0.37 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 58.76 3k2y h ARG 65 Cb 1.40 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 30.79 3k2y h ARG 65 CO 0.54 0.46 0.00 2.48 -1.51 0.00 0.00 179.97 181.94 3k2y n TYR 66 N -4.46 0.17 -0.26 2.20 4.11 -1.26 -3.15 117.16 114.51 3k2y n TYR 66 Ca 0.07 -0.09 0.00 0.00 -0.00 0.00 0.00 57.90 57.89 3k2y n TYR 66 Cb 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 39.34 39.47 3k2y n TYR 66 CO 0.00 0.00 0.00 1.04 -0.00 0.00 0.00 176.86 177.90 3k2y n GLN 67 N -0.13 0.35 0.00 -3.48 6.02 -0.70 -4.92 117.38 114.52 3k2y n GLN 67 Ca 0.07 -0.28 0.00 0.00 -0.01 0.00 0.00 57.00 56.78 3k2y n GLN 67 Cb 0.13 -0.75 0.00 0.00 1.02 0.00 0.00 30.24 30.65 3k2y n GLN 67 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 3k2y n ASN 68 N -0.13 0.00 -0.14 1.08 5.03 -0.97 -4.31 115.26 115.82 3k2y n ASN 68 Ca 0.00 0.76 -0.04 0.00 0.87 0.00 0.00 54.58 56.18 3k2y n ASN 68 Cb 0.06 -0.26 -0.03 0.00 -1.02 0.00 0.00 39.78 38.53 3k2y n ASN 68 CO 0.00 0.00 0.00 1.67 -1.83 0.00 0.00 177.26 177.10 3k2y n GLN 69 N -1.47 -0.15 -0.26 3.52 -0.06 -1.26 -1.49 117.38 116.21 3k2y n GLN 69 Ca 0.00 0.58 0.05 0.00 -2.00 0.00 0.00 57.00 55.63 3k2y n GLN 69 Cb 0.00 -0.86 0.15 0.00 -4.06 0.00 0.00 30.24 25.47 3k2y n GLN 69 CO 0.00 0.00 0.00 -1.35 -0.20 0.00 0.00 177.06 175.51 3k2y h PRO 70 N 0.00 0.07 0.21 3.69 0.11 -1.97 0.09 132.00 134.19 3k2y h PRO 70 Ca 0.05 -0.00 -0.32 0.00 0.11 0.00 0.00 66.00 65.84 3k2y h PRO 70 Cb 0.14 -0.02 0.03 0.00 0.11 0.00 0.00 31.00 31.26 3k2y h PRO 70 CO -0.32 0.04 -1.40 1.88 -0.21 0.00 0.00 178.00 178.00 3k2y h TYR 71 N 0.07 0.85 -0.95 0.65 0.05 -1.47 -2.97 116.97 113.19 3k2y h TYR 71 Ca 0.41 -0.61 0.06 0.00 0.05 0.00 0.00 58.73 58.64 3k2y h TYR 71 Cb 0.72 -0.04 -0.06 0.00 1.01 0.00 0.00 36.73 38.36 3k2y h TYR 71 CO -0.47 1.47 0.61 0.00 -1.05 0.00 0.00 178.16 178.72 3k2y h ALA 72 N 0.29 1.30 0.08 3.88 0.00 -0.75 -1.41 119.26 122.67 3k2y h ALA 72 Ca -0.22 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 3k2y h ALA 72 Cb 2.10 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.59 3k2y h ALA 72 CO 0.25 0.41 -0.04 1.15 0.00 0.00 0.00 179.25 181.03 3k2y h THR 73 N 1.13 0.96 -0.18 0.00 2.02 -1.03 -0.82 112.91 114.98 3k2y h THR 73 Ca 0.40 -0.13 0.05 0.00 0.77 0.00 0.00 66.41 67.51 3k2y h THR 73 Cb 0.13 1.04 -0.06 0.00 -1.74 0.00 0.00 68.15 67.52 3k2y h THR 73 CO -0.16 0.03 -0.21 -0.07 0.37 0.00 0.00 175.52 175.48 3k2y h LEU 74 N -0.17 -0.66 -1.24 2.58 3.38 -1.23 -1.72 115.31 116.24 3k2y h LEU 74 Ca -0.01 0.12 0.03 0.00 0.09 0.00 0.00 57.88 58.10 3k2y h LEU 74 Cb 0.14 0.31 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 3k2y h LEU 74 CO 0.02 -0.25 0.52 0.24 0.09 0.00 0.00 178.44 179.06 3k2y h MET 75 N -0.24 0.97 0.00 1.13 2.86 -1.17 -1.53 114.93 116.95 3k2y h MET 75 Ca 0.12 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.70 3k2y h MET 75 Cb 0.41 -0.22 0.00 0.00 0.06 0.00 0.00 31.60 31.85 3k2y h MET 75 CO -0.32 0.64 0.00 -0.44 1.06 0.00 0.00 176.91 177.85 3k2y h ASP 76 N 1.00 0.00 -0.81 1.22 3.32 -0.35 -2.97 116.42 117.82 3k2y h ASP 76 Ca 0.31 0.00 -0.53 0.00 0.02 0.00 0.00 57.03 56.83 3k2y h ASP 76 Cb -0.01 0.00 -0.29 0.00 0.22 0.00 0.00 39.33 39.25 3k2y h ASP 76 CO -0.08 0.00 0.23 0.00 -1.72 0.00 0.00 179.24 177.66 3k2y n GLN 77 N -2.87 2.71 -0.99 3.56 6.02 -0.66 -4.93 117.38 120.22 3k2y n GLN 77 Ca 0.01 -3.46 0.00 0.00 -0.01 0.00 0.00 57.00 53.54 3k2y n GLN 77 Cb 0.30 -2.18 0.00 0.00 1.02 0.00 0.00 30.24 29.38 3k2y n GLN 77 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3k2y n GLY 78 N -0.94 0.34 3.80 1.08 0.00 -1.12 -5.02 105.19 103.33 3k2y n GLY 78 Ca 0.52 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 46.16 3k2y n GLY 78 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3k2y s GLN 79 N -0.69 4.32 -0.27 1.61 -1.52 -0.69 -5.01 119.66 117.42 3k2y s GLN 79 Ca 0.00 0.88 -0.17 0.00 -1.95 0.00 0.00 55.36 54.12 3k2y s GLN 79 Cb 0.00 -3.19 -0.03 0.00 -0.22 0.00 0.00 33.01 29.57 3k2y s GLN 79 CO 0.00 0.58 0.46 1.03 -0.25 0.00 0.00 175.29 177.11 3k2y s ARG 80 N -1.26 4.04 0.21 2.91 0.52 -1.26 -4.12 118.95 119.98 3k2y s ARG 80 Ca 0.33 0.20 0.09 0.00 -0.52 0.00 0.00 55.73 55.83 3k2y s ARG 80 Cb -0.20 -3.66 -0.05 0.00 0.52 0.00 0.00 34.95 31.57 3k2y s ARG 80 CO 0.22 -0.33 -0.17 -0.51 0.02 0.00 0.00 175.30 174.53 3k2y s LEU 81 N 2.21 2.53 0.22 2.53 1.43 -1.26 -0.94 118.68 125.41 3k2y s LEU 81 Ca 0.19 -0.98 -0.23 0.00 -1.03 0.00 0.00 54.13 52.08 3k2y s LEU 81 Cb -0.16 -0.85 0.04 0.00 0.03 0.00 0.00 46.19 45.25 3k2y s LEU 81 CO 0.10 -0.07 0.81 -0.72 0.23 0.00 0.00 176.35 176.69 3k2y s TYR 82 N -2.56 -0.18 0.12 0.29 1.13 -0.92 -4.55 117.35 110.68 3k2y s TYR 82 Ca 0.23 -0.20 0.04 0.00 -1.41 0.00 0.00 57.07 55.72 3k2y s TYR 82 Cb -0.03 0.67 -0.04 0.00 -1.10 0.00 0.00 41.96 41.46 3k2y s TYR 82 CO 0.09 -1.06 -0.10 0.20 -2.51 0.00 0.00 175.55 172.17 3k2y s GLY 83 N -2.91 0.97 -0.10 5.49 0.00 -1.12 -0.44 107.32 109.20 3k2y s GLY 83 Ca 0.11 -1.36 0.02 0.00 0.00 0.00 0.00 44.72 43.50 3k2y s GLY 83 CO 0.04 -1.44 -0.18 -0.42 0.00 0.00 0.00 173.10 171.10 3k2y s ILE 84 N -2.93 2.65 -0.05 0.90 -1.09 -0.16 -0.16 121.20 120.36 3k2y s ILE 84 Ca 0.12 -0.82 -0.30 0.00 -2.23 0.00 0.00 60.65 57.42 3k2y s ILE 84 Cb 0.00 -2.06 -0.06 0.00 -1.58 0.00 0.00 42.46 38.76 3k2y s ILE 84 CO 0.00 0.55 1.82 -0.69 -1.23 0.00 0.00 174.94 175.39 3k2y s VAL 85 N 0.10 3.33 -0.11 2.92 1.01 0.15 -0.79 120.40 127.02 3k2y s VAL 85 Ca -0.08 0.39 0.11 0.00 0.00 0.00 0.00 61.98 62.40 3k2y s VAL 85 Cb -0.15 -3.28 -0.16 0.00 0.00 0.00 0.00 36.38 32.79 3k2y s VAL 85 CO 0.05 -0.06 0.07 0.35 0.00 0.00 0.00 175.10 175.51 3k2y n THR 86 N 5.83 0.74 -3.80 3.92 -2.24 -0.10 0.48 114.28 119.10 3k2y n THR 86 Ca 0.20 -0.49 -0.14 0.00 -2.27 0.00 0.00 64.05 61.34 3k2y n THR 86 Cb 0.43 -0.57 -0.15 0.00 -2.10 0.00 0.00 70.33 67.93 3k2y n THR 86 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3k2y s VAL 87 N -2.37 -0.04 -0.13 2.28 1.01 -0.98 -4.91 120.40 115.26 3k2y s VAL 87 Ca -0.06 0.15 -0.07 0.00 0.00 0.00 0.00 61.98 62.01 3k2y s VAL 87 Cb 0.04 -0.07 0.05 0.00 0.00 0.00 0.00 36.38 36.40 3k2y s VAL 87 CO 0.50 0.06 0.31 -0.22 0.00 0.00 0.00 175.10 175.76 3k2y s LEU 88 N 0.77 0.23 -0.27 3.92 2.96 -1.26 -1.16 118.68 123.87 3k2y s LEU 88 Ca -0.06 0.67 -0.03 0.00 -0.22 0.00 0.00 54.13 54.48 3k2y s LEU 88 Cb -0.09 0.98 0.09 0.00 0.50 0.00 0.00 46.19 47.67 3k2y s LEU 88 CO -0.02 -0.17 0.10 -0.62 -1.32 0.00 0.00 176.35 174.32 3k2y s ASP 89 N 1.29 3.47 0.11 3.68 -1.08 -0.34 -4.98 116.67 118.82 3k2y s ASP 89 Ca -0.09 -1.25 -0.34 0.00 -0.52 0.00 0.00 52.55 50.34 3k2y s ASP 89 Cb -0.09 -0.51 -0.14 0.00 -1.46 0.00 0.00 42.92 40.71 3k2y s ASP 89 CO -0.10 -0.41 1.56 1.56 0.52 0.00 0.00 175.17 178.30 3k2y h GLN 90 N 8.30 -0.67 0.04 4.34 1.08 -1.94 0.32 115.11 126.58 3k2y h GLN 90 Ca -0.17 0.05 0.02 0.00 -1.45 0.00 0.00 58.65 57.09 3k2y h GLN 90 Cb 1.04 0.15 -0.02 0.00 -0.05 0.00 0.00 27.48 28.60 3k2y h GLN 90 CO 0.42 -0.45 -0.13 0.37 -0.95 0.00 0.00 178.83 178.09 3k2y h GLN 91 N -0.70 -0.23 0.00 1.46 4.15 -1.97 -2.03 115.11 115.79 3k2y h GLN 91 Ca 0.01 0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.44 3k2y h GLN 91 Cb 0.73 0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.48 3k2y h GLN 91 CO -0.34 -0.16 0.00 1.63 -1.93 0.00 0.00 178.83 178.04 3k2y n LYS 92 N -5.26 0.33 -3.71 1.69 5.02 -1.19 -4.89 118.16 110.14 3k2y n LYS 92 Ca -0.06 0.04 -0.28 0.00 -2.02 0.00 0.00 58.31 55.99 3k2y n LYS 92 Cb 0.18 -1.50 0.03 0.00 -0.02 0.00 0.00 35.03 33.72 3k2y n LYS 92 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 3k2y n GLN 93 N -1.32 -5.58 -3.43 1.97 6.02 0.11 -4.96 117.38 110.20 3k2y n GLN 93 Ca 0.12 0.65 -0.38 0.00 -0.01 0.00 0.00 57.00 57.38 3k2y n GLN 93 Cb 0.23 -5.55 -0.06 0.00 1.02 0.00 0.00 30.24 25.88 3k2y n GLN 93 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 3k2y s HIS 94 N -3.24 3.57 -0.09 1.08 2.46 -0.82 -4.89 115.29 113.36 3k2y s HIS 94 Ca 0.59 0.85 -0.04 0.00 0.47 0.00 0.00 55.06 56.93 3k2y s HIS 94 Cb -0.29 -2.42 0.04 0.00 -0.13 0.00 0.00 32.58 29.79 3k2y s HIS 94 CO 0.73 0.34 0.21 -1.17 -2.47 0.00 0.00 174.74 172.38 3k2y s LEU 95 N 0.03 0.52 0.04 8.88 2.96 -1.26 -1.20 118.68 128.66 3k2y s LEU 95 Ca 0.23 0.44 0.03 0.00 -0.22 0.00 0.00 54.13 54.61 3k2y s LEU 95 Cb -0.15 0.60 -0.02 0.00 0.50 0.00 0.00 46.19 47.11 3k2y s LEU 95 CO 0.10 -0.16 -0.10 -1.61 -1.32 0.00 0.00 176.35 173.25 3k2y s GLU 96 N 1.23 0.68 0.19 1.98 2.02 -0.30 -0.71 118.70 123.79 3k2y s GLU 96 Ca -0.09 -0.72 0.04 0.00 0.02 0.00 0.00 54.97 54.22 3k2y s GLU 96 Cb -0.11 -0.59 -0.05 0.00 0.10 0.00 0.00 34.13 33.49 3k2y s GLU 96 CO -0.08 0.13 -0.04 -0.51 0.02 0.00 0.00 175.26 174.79 3k2y s LEU 97 N -1.29 2.31 -0.21 1.80 1.43 -0.24 -0.93 118.68 121.55 3k2y s LEU 97 Ca -0.04 -1.13 -0.04 0.00 -1.03 0.00 0.00 54.13 51.89 3k2y s LEU 97 Cb -0.08 -0.27 -0.01 0.00 0.03 0.00 0.00 46.19 45.85 3k2y s LEU 97 CO 0.01 -0.45 -0.04 -0.32 0.23 0.00 0.00 176.35 175.78 3k2y s MET 98 N -3.83 3.43 0.16 1.70 -2.45 0.03 -1.19 119.30 117.16 3k2y s MET 98 Ca 0.23 -0.61 -0.18 0.00 -1.25 0.00 0.00 55.69 53.88 3k2y s MET 98 Cb 0.04 -2.99 -0.07 0.00 1.25 0.00 0.00 34.83 33.06 3k2y s MET 98 CO 0.05 -0.12 0.63 -0.51 1.05 0.00 0.00 175.02 176.12 3k2y s LEU 99 N 1.28 4.40 0.15 4.11 1.02 -0.71 -0.98 118.68 127.95 3k2y s LEU 99 Ca 0.03 1.28 0.07 0.00 0.02 0.00 0.00 54.13 55.54 3k2y s LEU 99 Cb -0.14 -3.31 -0.04 0.00 0.02 0.00 0.00 46.19 42.72 3k2y s LEU 99 CO -0.01 0.12 -0.16 0.26 0.02 0.00 0.00 176.35 176.58 3k2y s TRP 100 N -1.39 1.60 -0.07 0.29 0.52 0.41 -0.96 118.94 119.34 3k2y s TRP 100 Ca 0.38 -0.53 0.03 0.00 0.02 0.00 0.00 56.10 55.99 3k2y s TRP 100 Cb -0.17 -0.81 0.01 0.00 -1.15 0.00 0.00 33.47 31.35 3k2y s TRP 100 CO 0.20 0.24 -0.15 0.50 0.02 0.00 0.00 176.95 177.76 3k2y s ARG 101 N -2.91 2.05 -0.23 4.98 3.52 0.82 -2.17 118.95 125.00 3k2y s ARG 101 Ca 0.14 -0.53 -0.29 0.00 -0.13 0.00 0.00 55.73 54.92 3k2y s ARG 101 Cb -0.04 -1.64 -0.00 0.00 -1.56 0.00 0.00 34.95 31.71 3k2y s ARG 101 CO 0.05 0.07 1.24 -0.51 -0.81 0.00 0.00 175.30 175.33 3k2y s LEU 102 N 0.58 4.04 0.00 -0.88 1.43 -0.11 0.09 118.68 123.84 3k2y s LEU 102 Ca -0.16 1.43 0.30 0.00 -1.03 0.00 0.00 54.13 54.67 3k2y s LEU 102 Cb -0.16 -3.54 1.39 0.00 0.03 0.00 0.00 46.19 43.90 3k2y s LEU 102 CO 0.05 -0.88 1.94 1.21 0.23 0.00 0.00 176.35 178.90