#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kct s ALA 44 N 0.00 1.89 0.04 3.17 0.00 -1.26 -5.13 121.76 120.47 2kct s ALA 44 Ca 0.00 -1.06 -0.30 0.00 0.00 0.00 0.00 51.96 50.60 2kct s ALA 44 Cb 0.00 -1.18 -0.04 0.00 0.00 0.00 0.00 23.12 21.89 2kct s ALA 44 CO 0.00 -0.67 1.07 0.99 0.00 0.00 0.00 175.76 177.15 2kct s THR 45 N 1.46 4.48 1.22 0.00 2.01 -1.26 -5.06 115.64 118.49 2kct s THR 45 Ca 0.01 1.80 -0.18 0.00 0.31 0.00 0.00 61.69 63.64 2kct s THR 45 Cb -0.15 -4.16 0.25 0.00 0.01 0.00 0.00 72.50 68.46 2kct s THR 45 CO -0.09 0.16 0.58 -2.65 -0.69 0.00 0.00 174.62 171.92 2kct n PRO 46 N 3.78 -2.97 -1.80 4.92 -0.02 -1.26 -4.83 135.00 132.81 2kct n PRO 46 Ca 0.07 -0.87 -0.38 0.00 -2.02 0.00 0.00 63.50 60.31 2kct n PRO 46 Cb 0.49 -1.83 -0.04 0.00 -0.02 0.00 0.00 33.50 32.09 2kct n PRO 46 CO 0.00 0.00 0.00 0.94 1.98 0.00 0.00 175.50 178.42 2kct n GLN 47 N -3.85 1.99 -3.67 -0.52 7.27 -1.26 -4.78 117.38 112.55 2kct n GLN 47 Ca 0.06 -2.41 -0.11 0.00 0.07 0.00 0.00 57.00 54.61 2kct n GLN 47 Cb 0.54 -3.36 -0.11 0.00 2.41 0.00 0.00 30.24 29.72 2kct n GLN 47 CO 0.00 0.00 0.00 -0.51 0.07 0.00 0.00 177.06 176.62 2kct s ASP 48 N 5.19 -0.17 0.09 1.69 1.01 -1.26 -5.06 116.67 118.16 2kct s ASP 48 Ca 0.60 0.83 -0.19 0.00 0.71 0.00 0.00 52.55 54.49 2kct s ASP 48 Cb 0.07 0.96 -0.08 0.00 1.01 0.00 0.00 42.92 44.88 2kct s ASP 48 CO 0.09 -0.22 1.56 0.11 0.21 0.00 0.00 175.17 176.93 2kct h LYS 49 N 7.85 0.41 -1.40 8.23 1.57 -1.93 -3.15 116.57 128.14 2kct h LYS 49 Ca -0.23 -0.11 -0.64 0.00 -1.87 0.00 0.00 60.65 57.80 2kct h LYS 49 Cb 1.13 -0.05 -0.37 0.00 0.08 0.00 0.00 32.23 33.03 2kct h LYS 49 CO 0.19 0.53 -0.07 1.28 -0.57 0.00 0.00 179.45 180.81 2kct n LEU 50 N -4.69 5.89 0.09 2.94 4.77 -1.26 -4.60 117.00 120.14 2kct n LEU 50 Ca -0.03 -4.89 -0.13 0.00 -0.03 0.00 0.00 56.01 50.93 2kct n LEU 50 Cb 0.20 -0.66 -0.07 0.00 -2.33 0.00 0.00 43.42 40.56 2kct n LEU 50 CO 0.37 1.98 0.83 -0.74 -1.33 0.00 0.00 177.39 178.50 2kct h HIS 51 N 2.52 -0.15 -3.81 -1.77 2.76 -1.92 -3.43 115.15 109.35 2kct h HIS 51 Ca 0.43 -0.00 -0.55 0.00 -2.20 0.00 0.00 60.37 58.05 2kct h HIS 51 Cb 0.81 0.05 -0.21 0.00 1.55 0.00 0.00 27.41 29.62 2kct h HIS 51 CO 1.00 -0.09 -0.82 0.95 -1.30 0.00 0.00 177.93 177.67 2kct s THR 52 N -6.17 1.72 -0.40 6.26 -4.23 -1.26 -5.09 115.64 106.48 2kct s THR 52 Ca -0.14 -1.61 -0.14 0.00 -1.18 0.00 0.00 61.69 58.62 2kct s THR 52 Cb 0.06 -1.60 0.02 0.00 1.34 0.00 0.00 72.50 72.32 2kct s THR 52 CO 0.66 -0.11 0.28 -0.69 -0.54 0.00 0.00 174.62 174.21 2kct s VAL 53 N -1.33 5.09 -0.29 2.29 1.01 -0.65 -4.96 120.40 121.55 2kct s VAL 53 Ca 0.08 -0.70 -0.06 0.00 0.00 0.00 0.00 61.98 61.30 2kct s VAL 53 Cb -0.09 -3.83 0.02 0.00 0.00 0.00 0.00 36.38 32.47 2kct s VAL 53 CO 0.05 -0.28 0.06 -0.60 0.00 0.00 0.00 175.10 174.32 2kct s ARG 54 N 1.65 2.98 -0.08 2.72 3.52 -1.26 -1.54 118.95 126.95 2kct s ARG 54 Ca 0.04 -0.92 0.01 0.00 -0.13 0.00 0.00 55.73 54.73 2kct s ARG 54 Cb -0.19 -3.32 -0.03 0.00 -1.56 0.00 0.00 34.95 29.85 2kct s ARG 54 CO 0.09 -0.47 -0.09 -1.17 -0.81 0.00 0.00 175.30 172.86 2kct s LEU 55 N 1.46 3.05 0.03 -0.88 0.20 -0.32 -4.99 118.68 117.23 2kct s LEU 55 Ca 0.02 -0.09 0.05 0.00 0.69 0.00 0.00 54.13 54.79 2kct s LEU 55 Cb -0.17 -1.67 -0.03 0.00 -0.43 0.00 0.00 46.19 43.89 2kct s LEU 55 CO 0.01 0.32 -0.10 -0.36 -0.29 0.00 0.00 176.35 175.94 2kct s PHE 56 N -0.56 2.79 -1.52 5.38 0.40 -1.26 -1.22 117.98 121.98 2kct s PHE 56 Ca 0.08 -0.11 0.00 0.00 -0.60 0.00 0.00 56.93 56.30 2kct s PHE 56 Cb -0.12 -1.55 0.00 0.00 0.51 0.00 0.00 43.02 41.87 2kct s PHE 56 CO 0.02 0.35 0.00 0.41 0.70 0.00 0.00 175.22 176.70 2kct n GLY 57 N 1.42 -0.55 3.11 4.36 0.00 -0.76 -4.25 105.19 108.53 2kct n GLY 57 Ca -0.15 -0.73 -0.18 0.00 0.00 0.00 0.00 46.02 44.95 2kct n GLY 57 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kct s THR 58 N -3.06 0.94 -0.25 2.61 2.01 -0.65 -1.13 115.64 116.11 2kct s THR 58 Ca 0.00 -0.92 -0.29 0.00 0.31 0.00 0.00 61.69 60.79 2kct s THR 58 Cb 0.00 -0.87 0.01 0.00 0.01 0.00 0.00 72.50 71.65 2kct s THR 58 CO 0.00 -0.04 1.06 -0.69 -0.69 0.00 0.00 174.62 174.26 2kct s VAL 59 N -0.84 4.61 0.36 3.82 1.01 -0.31 -0.83 120.40 128.22 2kct s VAL 59 Ca -0.00 1.92 -0.26 0.00 0.00 0.00 0.00 61.98 63.64 2kct s VAL 59 Cb -0.07 -4.32 -0.09 0.00 0.00 0.00 0.00 36.38 31.90 2kct s VAL 59 CO 0.01 -0.26 1.11 0.00 0.00 0.00 0.00 175.10 175.97 2kct s ALA 60 N 3.34 3.21 0.05 5.51 0.00 -0.30 -1.26 121.76 132.32 2kct s ALA 60 Ca 0.45 0.87 -0.16 0.00 0.00 0.00 0.00 51.96 53.12 2kct s ALA 60 Cb -0.15 -3.33 -0.25 0.00 0.00 0.00 0.00 23.12 19.39 2kct s ALA 60 CO 0.09 -0.33 1.13 0.00 0.00 0.00 0.00 175.76 176.66 2kct h ALA 61 N 2.95 0.07 -1.49 0.00 0.00 -1.89 -3.40 119.26 115.50 2kct h ALA 61 Ca -0.48 -0.69 -0.55 0.00 0.00 0.00 0.00 54.91 53.18 2kct h ALA 61 Cb 1.22 0.07 -0.08 0.00 0.00 0.00 0.00 17.79 19.00 2kct h ALA 61 CO 0.64 0.61 0.97 0.34 0.00 0.00 0.00 179.25 181.80 2kct s ASP 62 N -7.21 6.28 0.00 0.00 2.15 -1.26 -3.45 116.67 113.17 2kct s ASP 62 Ca -0.11 -0.27 0.00 0.00 0.43 0.00 0.00 52.55 52.61 2kct s ASP 62 Cb 0.06 -2.54 0.00 0.00 -0.30 0.00 0.00 42.92 40.13 2kct s ASP 62 CO 0.90 -1.65 0.00 0.61 -0.17 0.00 0.00 175.17 174.87 2kct n GLY 63 N 5.24 0.88 3.26 2.66 0.00 -1.26 -4.81 105.19 111.16 2kct n GLY 63 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 2kct n GLY 63 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2kct s LEU 64 N 0.00 2.45 -0.02 0.99 0.20 -1.22 -2.37 118.68 118.70 2kct s LEU 64 Ca 0.00 -0.48 -0.05 0.00 0.69 0.00 0.00 54.13 54.29 2kct s LEU 64 Cb 0.00 -1.55 0.01 0.00 -0.43 0.00 0.00 46.19 44.21 2kct s LEU 64 CO 0.00 0.09 0.12 -0.89 -0.29 0.00 0.00 176.35 175.37 2kct s THR 65 N 0.81 0.04 0.40 3.68 2.01 -0.26 -5.02 115.64 117.29 2kct s THR 65 Ca -0.05 -0.33 -0.20 0.00 0.31 0.00 0.00 61.69 61.41 2kct s THR 65 Cb -0.15 -0.28 -0.10 0.00 0.01 0.00 0.00 72.50 71.97 2kct s THR 65 CO -0.00 -0.18 0.90 -0.04 -0.69 0.00 0.00 174.62 174.61 2kct s MET 66 N -0.59 4.21 0.58 4.92 1.00 -1.26 -0.73 119.30 127.43 2kct s MET 66 Ca -0.07 1.04 -0.19 0.00 0.00 0.00 0.00 55.69 56.47 2kct s MET 66 Cb -0.04 -2.29 -0.04 0.00 0.00 0.00 0.00 34.83 32.46 2kct s MET 66 CO 0.01 0.04 1.18 -0.51 0.00 0.00 0.00 175.02 175.74 2kct s LEU 67 N -3.03 3.68 -0.58 -0.03 1.43 -1.21 -4.80 118.68 114.14 2kct s LEU 67 Ca 0.59 2.32 -0.25 0.00 -1.03 0.00 0.00 54.13 55.76 2kct s LEU 67 Cb -0.10 -4.59 0.04 0.00 0.03 0.00 0.00 46.19 41.57 2kct s LEU 67 CO 0.15 -1.49 1.03 1.51 0.23 0.00 0.00 176.35 177.77 2kct s ASP 68 N -1.67 6.34 -1.29 2.29 -4.77 -1.26 -4.00 116.67 112.31 2kct s ASP 68 Ca 0.76 -0.31 -0.03 0.00 -3.30 0.00 0.00 52.55 49.67 2kct s ASP 68 Cb -0.28 -2.47 0.00 0.00 -1.09 0.00 0.00 42.92 39.08 2kct s ASP 68 CO 0.31 -1.35 0.37 0.61 0.70 0.00 0.00 175.17 175.81 2kct n GLY 69 N 5.14 -0.28 3.27 2.12 0.00 -1.26 -5.01 105.19 109.16 2kct n GLY 69 Ca 0.03 -0.09 -0.14 0.00 0.00 0.00 0.00 46.02 45.83 2kct n GLY 69 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kct s ALA 70 N -3.00 -0.89 0.10 4.61 0.00 -1.26 -5.15 121.76 116.17 2kct s ALA 70 Ca 0.18 0.62 -0.31 0.00 0.00 0.00 0.00 51.96 52.46 2kct s ALA 70 Cb -0.08 -0.15 -0.07 0.00 0.00 0.00 0.00 23.12 22.83 2kct s ALA 70 CO 0.23 -0.24 1.25 -1.25 0.00 0.00 0.00 175.76 175.75 2kct s PRO 71 N -0.84 4.41 0.00 0.00 0.04 -1.26 -4.44 135.00 132.91 2kct s PRO 71 Ca -0.09 1.88 0.00 0.00 0.04 0.00 0.00 61.00 62.82 2kct s PRO 71 Cb -0.04 -3.30 0.00 0.00 0.04 0.00 0.00 34.50 31.20 2kct s PRO 71 CO 0.03 -0.28 0.00 0.41 0.04 0.00 0.00 177.00 177.20 2kct n GLY 72 N 3.13 0.87 3.28 0.56 0.00 -0.64 -1.56 105.19 110.82 2kct n GLY 72 Ca 0.09 -1.98 -0.11 0.00 0.00 0.00 0.00 46.02 44.03 2kct n GLY 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kct s VAL 73 N -1.73 -0.02 -0.15 1.61 0.11 -0.17 -3.30 120.40 116.75 2kct s VAL 73 Ca 0.00 0.09 -0.15 0.00 -2.93 0.00 0.00 61.98 58.98 2kct s VAL 73 Cb 0.00 -0.61 -0.04 0.00 -1.53 0.00 0.00 36.38 34.19 2kct s VAL 73 CO 0.00 0.04 0.36 -0.60 -3.33 0.00 0.00 175.10 171.57 2kct s ARG 74 N 1.34 4.29 0.14 1.54 3.52 0.09 -1.92 118.95 127.94 2kct s ARG 74 Ca -0.09 0.22 -0.13 0.00 -0.13 0.00 0.00 55.73 55.60 2kct s ARG 74 Cb -0.08 -3.43 0.02 0.00 -1.56 0.00 0.00 34.95 29.89 2kct s ARG 74 CO -0.12 0.20 0.36 -0.59 -0.81 0.00 0.00 175.30 174.34 2kct s PHE 75 N 0.56 0.02 -0.22 5.12 -0.71 -0.80 -1.11 117.98 120.85 2kct s PHE 75 Ca 0.20 -0.38 -0.15 0.00 -1.04 0.00 0.00 56.93 55.56 2kct s PHE 75 Cb -0.14 0.16 -0.04 0.00 -1.21 0.00 0.00 43.02 41.79 2kct s PHE 75 CO 0.06 -0.73 0.36 1.03 -1.34 0.00 0.00 175.22 174.60 2kct s ARG 76 N -3.87 4.13 -0.33 1.99 0.52 -1.00 0.09 118.95 120.49 2kct s ARG 76 Ca 0.08 0.10 -0.13 0.00 -0.52 0.00 0.00 55.73 55.27 2kct s ARG 76 Cb 0.02 -3.55 -0.03 0.00 0.52 0.00 0.00 34.95 31.91 2kct s ARG 76 CO -0.07 -0.06 0.24 -1.17 0.02 0.00 0.00 175.30 174.26 2kct s LEU 77 N 1.39 4.40 -0.30 2.53 2.96 0.03 -1.15 118.68 128.54 2kct s LEU 77 Ca 0.17 -0.30 -0.29 0.00 -0.22 0.00 0.00 54.13 53.48 2kct s LEU 77 Cb -0.15 -2.15 0.01 0.00 0.50 0.00 0.00 46.19 44.41 2kct s LEU 77 CO 0.08 -0.20 1.10 -1.61 -1.32 0.00 0.00 176.35 174.40 2kct s GLU 78 N 1.75 4.08 0.36 1.98 2.02 -0.01 -2.45 118.70 126.44 2kct s GLU 78 Ca 0.07 1.15 -0.27 0.00 0.02 0.00 0.00 54.97 55.94 2kct s GLU 78 Cb -0.17 -3.74 -0.09 0.00 0.10 0.00 0.00 34.13 30.23 2kct s GLU 78 CO 0.11 -0.88 1.18 0.34 0.02 0.00 0.00 175.26 176.02 2kct s ASP 79 N 1.72 6.74 0.27 -0.19 2.15 -1.15 -1.63 116.67 124.58 2kct s ASP 79 Ca 0.47 2.39 -0.01 0.00 0.43 0.00 0.00 52.55 55.82 2kct s ASP 79 Cb -0.13 -2.62 0.37 0.00 -0.30 0.00 0.00 42.92 40.23 2kct s ASP 79 CO 0.15 -0.53 1.78 0.11 -0.17 0.00 0.00 175.17 176.51 2kct h LYS 80 N 3.03 0.78 0.17 4.34 1.79 -1.94 -3.00 116.57 121.74 2kct h LYS 80 Ca -0.48 -0.19 -0.35 0.00 -2.18 0.00 0.00 60.65 57.44 2kct h LYS 80 Cb 1.23 -0.10 0.00 0.00 -1.58 0.00 0.00 32.23 31.78 2kct h LYS 80 CO 0.64 0.77 -1.76 0.22 -1.08 0.00 0.00 179.45 178.24 2kct h ASP 81 N 0.74 0.57 -4.23 0.86 3.58 -1.93 -3.43 116.42 112.58 2kct h ASP 81 Ca 0.15 -0.89 -0.68 0.00 0.42 0.00 0.00 57.03 56.03 2kct h ASP 81 Cb 0.41 -0.19 -0.37 0.00 1.72 0.00 0.00 39.33 40.90 2kct h ASP 81 CO 0.01 1.76 -0.46 0.21 -2.88 0.00 0.00 179.24 177.88 2kct s ASN 82 N -7.23 4.91 0.00 2.28 2.47 -1.14 -4.88 114.94 111.35 2kct s ASN 82 Ca -0.16 -2.92 0.12 0.00 0.42 0.00 0.00 52.86 50.32 2kct s ASN 82 Cb 0.06 -1.78 0.36 0.00 -1.45 0.00 0.00 41.25 38.44 2kct s ASN 82 CO 0.85 -0.32 1.29 1.07 -3.72 0.00 0.00 177.10 176.27 2kct n THR 83 N 3.34 0.44 0.96 -5.21 5.66 -1.20 -2.92 114.28 115.36 2kct n THR 83 Ca 0.07 -0.45 0.11 0.00 -3.05 0.00 0.00 64.05 60.73 2kct n THR 83 Cb 0.36 0.24 0.32 0.00 -1.55 0.00 0.00 70.33 69.70 2kct n THR 83 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2kct n SER 84 N 0.49 2.17 -3.64 1.09 7.64 -1.26 -4.88 113.62 115.24 2kct n SER 84 Ca 0.12 -1.80 -0.10 0.00 1.01 0.00 0.00 58.87 58.09 2kct n SER 84 Cb 0.30 -0.15 -0.07 0.00 -1.01 0.00 0.00 64.21 63.28 2kct n SER 84 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 2kct s LYS 85 N -1.70 0.77 -0.08 1.43 2.36 -1.25 -5.16 119.74 116.10 2kct s LYS 85 Ca 0.33 1.12 0.03 0.00 -2.55 0.00 0.00 55.97 54.91 2kct s LYS 85 Cb 0.19 0.27 -0.01 0.00 -1.05 0.00 0.00 37.83 37.22 2kct s LYS 85 CO 0.27 -0.13 -0.18 0.95 1.55 0.00 0.00 175.35 177.81 2kct s THR 86 N 1.04 2.64 -0.09 3.43 -4.23 -1.26 -3.99 115.64 113.18 2kct s THR 86 Ca -0.05 -0.84 -0.05 0.00 -1.18 0.00 0.00 61.69 59.56 2kct s THR 86 Cb -0.05 -2.04 -0.04 0.00 1.34 0.00 0.00 72.50 71.71 2kct s THR 86 CO -0.10 0.56 0.14 -0.69 -0.54 0.00 0.00 174.62 173.99 2kct s VAL 87 N -0.08 5.37 0.64 2.29 1.01 -1.03 -4.86 120.40 123.75 2kct s VAL 87 Ca -0.04 0.08 -0.15 0.00 0.00 0.00 0.00 61.98 61.86 2kct s VAL 87 Cb -0.14 -3.38 -0.01 0.00 0.00 0.00 0.00 36.38 32.85 2kct s VAL 87 CO 0.04 0.55 1.10 0.26 0.00 0.00 0.00 175.10 177.05 2kct s TRP 88 N -1.09 2.71 -0.08 5.22 0.52 -1.04 -0.79 118.94 124.40 2kct s TRP 88 Ca 0.18 1.54 -0.02 0.00 0.02 0.00 0.00 56.10 57.82 2kct s TRP 88 Cb -0.12 -3.14 0.03 0.00 -1.15 0.00 0.00 33.47 29.09 2kct s TRP 88 CO 0.07 -1.55 0.03 0.08 0.02 0.00 0.00 176.95 175.61 2kct s VAL 89 N -2.33 0.19 -0.82 4.03 1.01 0.11 -0.70 120.40 121.89 2kct s VAL 89 Ca 0.67 0.13 -0.18 0.00 0.00 0.00 0.00 61.98 62.60 2kct s VAL 89 Cb -0.20 -0.46 0.14 0.00 0.00 0.00 0.00 36.38 35.87 2kct s VAL 89 CO 0.39 0.14 0.94 -0.22 0.00 0.00 0.00 175.10 176.36 2kct s LEU 90 N 2.04 5.49 -0.21 3.92 2.96 0.41 -1.90 118.68 131.40 2kct s LEU 90 Ca 0.04 -2.01 -0.19 0.00 -0.22 0.00 0.00 54.13 51.75 2kct s LEU 90 Cb -0.13 -2.33 -0.03 0.00 0.50 0.00 0.00 46.19 44.20 2kct s LEU 90 CO -0.05 -0.98 0.56 -0.47 -1.32 0.00 0.00 176.35 174.08 2kct s TYR 91 N 2.16 3.36 -0.16 5.38 5.04 -0.81 -0.53 117.35 131.79 2kct s TYR 91 Ca 0.24 0.81 -0.05 0.00 -2.44 0.00 0.00 57.07 55.63 2kct s TYR 91 Cb -0.11 -2.72 -0.03 0.00 0.35 0.00 0.00 41.96 39.45 2kct s TYR 91 CO -0.05 -0.15 -0.01 0.15 -1.34 0.00 0.00 175.55 174.15 2kct s LYS 92 N 1.82 3.76 0.00 4.97 1.02 -1.18 -1.00 119.74 129.13 2kct s LYS 92 Ca 0.25 -0.47 0.00 0.00 0.02 0.00 0.00 55.97 55.77 2kct s LYS 92 Cb -0.16 -3.00 0.00 0.00 -0.52 0.00 0.00 37.83 34.15 2kct s LYS 92 CO 0.10 0.25 0.00 0.41 -0.92 0.00 0.00 175.35 175.18 2kct n GLY 93 N 3.55 0.84 3.65 -3.33 0.00 -0.60 -4.79 105.19 104.51 2kct n GLY 93 Ca -0.17 -1.84 -0.43 0.00 0.00 0.00 0.00 46.02 43.58 2kct n GLY 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kct s ALA 94 N -1.00 3.55 -0.33 4.61 0.00 -1.26 -1.63 121.76 125.70 2kct s ALA 94 Ca 0.00 0.68 -0.24 0.00 0.00 0.00 0.00 51.96 52.40 2kct s ALA 94 Cb 0.00 -3.74 0.01 0.00 0.00 0.00 0.00 23.12 19.39 2kct s ALA 94 CO 0.00 -1.47 0.82 0.08 0.00 0.00 0.00 175.76 175.19 2kct s VAL 95 N 4.16 4.73 0.82 0.00 1.01 -1.26 -4.99 120.40 124.87 2kct s VAL 95 Ca 0.67 1.12 -0.12 0.00 0.00 0.00 0.00 61.98 63.65 2kct s VAL 95 Cb -0.28 -4.21 0.09 0.00 0.00 0.00 0.00 36.38 31.98 2kct s VAL 95 CO 0.25 -0.36 1.16 -2.84 0.00 0.00 0.00 175.10 173.31 2kct s PRO 96 N 3.11 1.68 0.40 2.72 0.02 -1.26 -4.95 135.00 136.73 2kct s PRO 96 Ca 0.34 1.57 0.18 0.00 0.02 0.00 0.00 61.00 63.10 2kct s PRO 96 Cb -0.13 -1.80 0.86 0.00 0.02 0.00 0.00 34.50 33.45 2kct s PRO 96 CO 0.15 -2.14 1.85 -0.44 -0.33 0.00 0.00 177.00 176.08 2kct h ASP 97 N -1.11 0.00 1.43 2.53 5.19 -2.03 -2.82 116.42 119.62 2kct h ASP 97 Ca -0.45 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.96 2kct h ASP 97 Cb 1.27 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.78 2kct h ASP 97 CO 0.46 0.32 -0.04 1.07 -3.12 0.00 0.00 179.24 177.93 2kct n THR 98 N -3.81 0.58 -2.53 0.35 5.66 -1.26 -4.67 114.28 108.60 2kct n THR 98 Ca -0.01 -0.29 -0.43 0.00 -3.05 0.00 0.00 64.05 60.27 2kct n THR 98 Cb 0.41 -0.55 -0.02 0.00 -1.55 0.00 0.00 70.33 68.61 2kct n THR 98 CO 0.00 0.00 0.00 0.12 -3.05 0.00 0.00 175.07 172.14 2kct s PHE 99 N -3.10 2.85 0.04 1.09 5.36 -1.07 -4.89 117.98 118.27 2kct s PHE 99 Ca 0.10 0.93 -0.09 0.00 -0.96 0.00 0.00 56.93 56.92 2kct s PHE 99 Cb 0.12 -3.98 0.00 0.00 -0.34 0.00 0.00 43.02 38.83 2kct s PHE 99 CO 0.61 -1.31 0.19 -1.59 -1.46 0.00 0.00 175.22 171.66 2kct s LYS 100 N 4.11 0.69 -0.52 10.12 0.00 -1.26 -4.86 119.74 128.01 2kct s LYS 100 Ca 0.51 -0.65 -0.28 0.00 0.00 0.00 0.00 55.97 55.55 2kct s LYS 100 Cb -0.13 0.28 -0.10 0.00 0.00 0.00 0.00 37.83 37.89 2kct s LYS 100 CO 0.23 -0.20 2.41 -0.35 0.00 0.00 0.00 175.35 177.44 2kct n PRO 101 N 0.68 0.99 0.00 1.78 -0.04 -1.26 -1.44 135.00 135.70 2kct n PRO 101 Ca -0.19 0.10 0.00 0.00 -0.04 0.00 0.00 63.50 63.37 2kct n PRO 101 Cb 0.59 -2.97 0.00 0.00 -0.04 0.00 0.00 33.50 31.08 2kct n PRO 101 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2kct n GLY 102 N 6.14 0.98 3.74 0.55 0.00 -0.39 -4.78 105.19 111.43 2kct n GLY 102 Ca 0.42 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 46.03 2kct n GLY 102 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kct s VAL 103 N -0.94 4.15 -0.12 1.61 0.11 -0.52 -4.70 120.40 119.98 2kct s VAL 103 Ca 0.00 1.88 -0.30 0.00 -2.93 0.00 0.00 61.98 60.64 2kct s VAL 103 Cb 0.00 -4.20 -0.02 0.00 -1.53 0.00 0.00 36.38 30.63 2kct s VAL 103 CO 0.00 0.33 1.20 -1.61 -3.33 0.00 0.00 175.10 171.69 2kct s GLU 104 N -0.39 4.30 0.17 1.54 2.02 -1.26 -1.16 118.70 123.92 2kct s GLU 104 Ca 0.47 1.62 0.09 0.00 0.02 0.00 0.00 54.97 57.17 2kct s GLU 104 Cb -0.26 -3.65 -0.04 0.00 0.10 0.00 0.00 34.13 30.27 2kct s GLU 104 CO 0.32 -0.56 -0.19 0.14 0.02 0.00 0.00 175.26 174.99 2kct s VAL 105 N 2.83 1.95 -0.31 2.63 -7.23 -0.29 -0.80 120.40 119.18 2kct s VAL 105 Ca 0.54 -1.96 -0.02 0.00 -1.81 0.00 0.00 61.98 58.73 2kct s VAL 105 Cb -0.22 -1.92 0.05 0.00 0.56 0.00 0.00 36.38 34.86 2kct s VAL 105 CO 0.17 -0.28 0.02 -0.63 -0.31 0.00 0.00 175.10 174.07 2kct s ILE 106 N -1.98 3.05 0.18 -0.62 1.01 -0.12 -1.82 121.20 120.89 2kct s ILE 106 Ca 0.17 -1.41 -0.01 0.00 0.00 0.00 0.00 60.65 59.41 2kct s ILE 106 Cb -0.06 -2.77 -0.04 0.00 0.01 0.00 0.00 42.46 39.59 2kct s ILE 106 CO 0.08 -0.14 0.37 0.27 0.00 0.00 0.00 174.94 175.51 2kct s ILE 107 N 1.25 5.22 -0.09 2.92 -4.36 -0.36 -1.00 121.20 124.79 2kct s ILE 107 Ca -0.04 -0.35 -0.06 0.00 -0.26 0.00 0.00 60.65 59.94 2kct s ILE 107 Cb -0.20 -3.71 0.03 0.00 1.25 0.00 0.00 42.46 39.83 2kct s ILE 107 CO -0.01 -0.12 0.21 -0.70 0.24 0.00 0.00 174.94 174.56 2kct s GLU 108 N -3.19 0.21 0.00 0.37 2.12 -0.93 -1.17 118.70 116.11 2kct s GLU 108 Ca 0.38 0.39 0.00 0.00 0.36 0.00 0.00 54.97 56.10 2kct s GLU 108 Cb -0.11 -0.01 0.00 0.00 0.26 0.00 0.00 34.13 34.27 2kct s GLU 108 CO 0.28 -0.10 0.00 0.41 -0.54 0.00 0.00 175.26 175.32 2kct n GLY 109 N 3.61 -0.65 3.64 -1.50 0.00 -0.59 -0.70 105.19 109.00 2kct n GLY 109 Ca -0.19 0.38 -0.03 0.00 0.00 0.00 0.00 46.02 46.18 2kct n GLY 109 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2kct s GLY 110 N 0.00 -0.34 -0.16 -0.02 0.00 -0.52 -1.64 107.32 104.64 2kct s GLY 110 Ca 0.00 0.71 0.02 0.00 0.00 0.00 0.00 44.72 45.45 2kct s GLY 110 CO 0.00 0.19 -0.21 -2.27 0.00 0.00 0.00 173.10 170.81 2kct s LEU 111 N -2.73 2.12 -0.08 0.66 2.96 -1.26 -0.68 118.68 119.67 2kct s LEU 111 Ca 0.11 -0.62 -0.18 0.00 -0.22 0.00 0.00 54.13 53.21 2kct s LEU 111 Cb 0.00 -1.46 -0.05 0.00 0.50 0.00 0.00 46.19 45.19 2kct s LEU 111 CO -0.03 0.05 0.49 0.00 -1.32 0.00 0.00 176.35 175.54 2kct s ALA 112 N 1.00 3.51 -0.87 5.97 0.00 -1.26 -5.01 121.76 125.09 2kct s ALA 112 Ca -0.02 -0.15 -0.25 0.00 0.00 0.00 0.00 51.96 51.54 2kct s ALA 112 Cb -0.15 -2.63 -0.09 0.00 0.00 0.00 0.00 23.12 20.25 2kct s ALA 112 CO -0.06 0.10 2.14 -1.25 0.00 0.00 0.00 175.76 176.69 2kct s PRO 113 N 0.23 2.11 0.00 0.00 0.04 -1.26 -1.93 135.00 134.19 2kct s PRO 113 Ca 0.27 -0.01 0.00 0.00 0.04 0.00 0.00 61.00 61.30 2kct s PRO 113 Cb -0.16 -4.95 0.00 0.00 0.04 0.00 0.00 34.50 29.43 2kct s PRO 113 CO 0.12 -3.92 0.00 0.41 0.04 0.00 0.00 177.00 173.65 2kct n GLY 114 N 6.78 2.28 3.71 0.56 0.00 -1.26 -5.12 105.19 112.15 2kct n GLY 114 Ca 0.43 -0.22 -0.39 0.00 0.00 0.00 0.00 46.02 45.84 2kct n GLY 114 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kct s GLU 115 N 0.00 4.40 0.32 1.61 8.01 -0.81 -4.94 118.70 127.28 2kct s GLU 115 Ca 0.00 0.76 0.26 0.00 0.01 0.00 0.00 54.97 56.01 2kct s GLU 115 Cb 0.00 -3.46 0.96 0.00 -4.31 0.00 0.00 34.13 27.32 2kct s GLU 115 CO 0.00 0.06 1.77 -0.44 0.01 0.00 0.00 175.26 176.66 2kct h ASP 116 N 6.82 0.00 -3.44 -0.19 3.32 -1.95 -3.43 116.42 117.54 2kct h ASP 116 Ca -0.40 0.00 -0.60 0.00 0.02 0.00 0.00 57.03 56.05 2kct h ASP 116 Cb 1.19 0.00 -0.11 0.00 0.22 0.00 0.00 39.33 40.62 2kct h ASP 116 CO 0.76 0.00 -0.26 0.28 -1.72 0.00 0.00 179.24 178.30 2kct s THR 117 N -3.32 5.24 -0.31 0.35 -1.32 -1.26 -2.50 115.64 112.51 2kct s THR 117 Ca 0.05 0.63 -0.29 0.00 -1.21 0.00 0.00 61.69 60.87 2kct s THR 117 Cb 0.10 -3.69 0.00 0.00 -1.51 0.00 0.00 72.50 67.40 2kct s THR 117 CO 0.50 0.29 1.27 0.12 -2.21 0.00 0.00 174.62 174.60 2kct s PHE 118 N 1.07 2.74 -0.92 9.09 2.19 0.12 -4.65 117.98 127.62 2kct s PHE 118 Ca 0.18 0.90 -0.24 0.00 0.33 0.00 0.00 56.93 58.09 2kct s PHE 118 Cb -0.14 -3.91 0.00 0.00 -1.31 0.00 0.00 43.02 37.66 2kct s PHE 118 CO 0.07 -1.59 1.69 0.15 1.83 0.00 0.00 175.22 177.37 2kct s LYS 119 N 4.13 3.03 -0.37 10.12 1.02 0.15 -0.44 119.74 137.37 2kct s LYS 119 Ca 0.55 -0.56 -0.18 0.00 0.02 0.00 0.00 55.97 55.79 2kct s LYS 119 Cb -0.16 -5.08 0.00 0.00 -0.52 0.00 0.00 37.83 32.08 2kct s LYS 119 CO 0.23 -2.76 0.51 0.00 -0.92 0.00 0.00 175.35 172.40 2kct s ALA 120 N 7.60 3.45 0.11 5.17 0.00 0.31 -1.45 121.76 136.96 2kct s ALA 120 Ca 0.58 -1.13 0.16 0.00 0.00 0.00 0.00 51.96 51.56 2kct s ALA 120 Cb -0.04 -3.05 0.41 0.00 0.00 0.00 0.00 23.12 20.44 2kct s ALA 120 CO -0.02 -1.35 1.61 0.07 0.00 0.00 0.00 175.76 176.07 2kct h ARG 121 N 8.56 0.00 -5.82 0.00 0.11 -1.18 -3.12 114.38 112.94 2kct h ARG 121 Ca -0.27 0.00 -0.53 0.00 0.10 0.00 0.00 59.98 59.28 2kct h ARG 121 Cb 1.12 0.00 -0.25 0.00 1.11 0.00 0.00 29.97 31.95 2kct h ARG 121 CO 0.79 0.50 -0.82 0.99 0.10 0.00 0.00 179.97 181.53 2kct s THR 122 N -3.38 1.47 -0.02 0.08 2.01 -0.72 -4.79 115.64 110.28 2kct s THR 122 Ca 0.01 -1.17 0.01 0.00 0.31 0.00 0.00 61.69 60.84 2kct s THR 122 Cb 0.10 -1.30 0.02 0.00 0.01 0.00 0.00 72.50 71.33 2kct s THR 122 CO 0.72 0.10 -0.02 -0.22 -0.69 0.00 0.00 174.62 174.51 2kct s LEU 123 N -1.26 1.45 -0.34 4.42 2.96 -1.26 -2.18 118.68 122.47 2kct s LEU 123 Ca 0.05 -0.06 -0.01 0.00 -0.22 0.00 0.00 54.13 53.90 2kct s LEU 123 Cb -0.09 -0.25 0.11 0.00 0.50 0.00 0.00 46.19 46.47 2kct s LEU 123 CO 0.02 -0.05 0.15 -0.32 -1.32 0.00 0.00 176.35 174.83 2kct s MET 124 N 0.66 0.68 -0.09 1.98 -2.45 -0.17 -4.97 119.30 114.93 2kct s MET 124 Ca -0.07 -1.17 -0.30 0.00 -1.25 0.00 0.00 55.69 52.91 2kct s MET 124 Cb -0.10 -1.76 -0.04 0.00 1.25 0.00 0.00 34.83 34.18 2kct s MET 124 CO -0.01 -1.06 1.38 0.95 1.05 0.00 0.00 175.02 177.33 2kct s THR 125 N 1.41 3.97 -2.65 10.11 -4.23 -1.26 -0.94 115.64 122.05 2kct s THR 125 Ca 0.12 1.24 0.25 0.00 -1.18 0.00 0.00 61.69 62.12 2kct s THR 125 Cb -0.19 -3.80 0.40 0.00 1.34 0.00 0.00 72.50 70.25 2kct s THR 125 CO -0.19 -0.07 1.51 0.29 -0.54 0.00 0.00 174.62 175.62 2kct n LYS 126 N 6.27 2.00 -3.24 3.99 4.76 0.02 -4.67 118.16 127.29 2kct n LYS 126 Ca 0.14 -1.46 -0.43 0.00 -2.87 0.00 0.00 58.31 53.68 2kct n LYS 126 Cb 0.44 -1.47 -0.07 0.00 -1.84 0.00 0.00 35.03 32.09 2kct n LYS 126 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2kct s PRO 128 N 2.37 4.20 -0.41 0.00 0.02 -1.26 -4.96 135.00 134.95 2kct s PRO 128 Ca 0.14 2.23 -0.16 0.00 0.02 0.00 0.00 61.00 63.23 2kct s PRO 128 Cb -0.18 -3.81 0.02 0.00 0.02 0.00 0.00 34.50 30.54 2kct s PRO 128 CO 0.13 -0.78 0.36 -1.17 -0.33 0.00 0.00 177.00 175.21 2kct s LEU 129 N 3.39 4.93 0.00 -5.54 2.96 -1.26 -5.15 118.68 118.01 2kct s LEU 129 Ca 0.73 -0.74 0.17 0.00 -0.22 0.00 0.00 54.13 54.07 2kct s LEU 129 Cb -0.36 -2.27 1.00 0.00 0.50 0.00 0.00 46.19 45.07 2kct s LEU 129 CO 0.31 -0.49 1.41 -0.62 -1.32 0.00 0.00 176.35 175.63