#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kd3 n ASP 49 N 0.00 0.89 -0.00 4.39 8.00 -1.26 -3.15 116.55 125.42 2kd3 n ASP 49 Ca 0.00 -2.04 0.11 0.00 0.71 0.00 0.00 54.79 53.57 2kd3 n ASP 49 Cb 0.00 -0.25 -0.15 0.00 -0.02 0.00 0.00 41.12 40.70 2kd3 n ASP 49 CO 0.00 0.00 0.00 1.33 -0.39 0.00 0.00 177.20 178.14 2kd3 n VAL 50 N -0.12 0.03 1.64 2.53 0.24 -1.26 -4.13 118.33 117.25 2kd3 n VAL 50 Ca 0.03 -0.38 0.15 0.00 -2.04 0.00 0.00 64.34 62.09 2kd3 n VAL 50 Cb 0.19 0.21 0.70 0.00 -1.47 0.00 0.00 33.84 33.47 2kd3 n VAL 50 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 2kd3 n SER 51 N -2.10 0.65 0.22 -1.34 3.41 -1.19 -3.75 113.62 109.52 2kd3 n SER 51 Ca -0.02 -1.02 0.06 0.00 -0.26 0.00 0.00 58.87 57.63 2kd3 n SER 51 Cb 0.51 -0.02 0.56 0.00 -0.26 0.00 0.00 64.21 65.00 2kd3 n SER 51 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 2kd3 h GLU 52 N 0.95 0.05 0.00 4.33 4.39 -1.78 -3.38 114.58 119.15 2kd3 h GLU 52 Ca 0.00 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.69 2kd3 h GLU 52 Cb 0.28 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.92 2kd3 h GLU 52 CO 0.00 0.11 0.00 0.66 -1.16 0.00 0.00 179.01 178.62 2kd3 n TYR 53 N -4.44 0.00 -2.70 4.33 4.02 -1.25 -5.06 117.16 112.06 2kd3 n TYR 53 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.87 2kd3 n TYR 53 Cb 0.15 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.47 2kd3 n TYR 53 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 2kd3 n SER 54 N -1.95 0.00 -2.77 7.72 2.88 -1.25 -4.80 113.62 113.45 2kd3 n SER 54 Ca 0.00 0.00 -0.21 0.00 -1.33 0.00 0.00 58.87 57.33 2kd3 n SER 54 Cb 0.00 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 63.49 2kd3 n SER 54 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kd3 n ARG 56 N -3.76 2.57 -3.03 0.00 0.00 -1.26 -4.70 116.66 106.49 2kd3 n ARG 56 Ca -0.11 0.00 -0.44 0.00 -0.00 0.00 0.00 57.85 57.30 2kd3 n ARG 56 Cb 0.61 0.00 -0.04 0.00 -0.00 0.00 0.00 32.46 33.04 2kd3 n ARG 56 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.63 176.42 2kd3 s GLU 57 N 0.00 3.25 -0.02 2.89 2.02 -1.26 -5.01 118.70 120.57 2kd3 s GLU 57 Ca 0.00 -1.44 0.05 0.00 0.02 0.00 0.00 54.97 53.61 2kd3 s GLU 57 Cb 0.00 -4.44 -0.01 0.00 0.10 0.00 0.00 34.13 29.78 2kd3 s GLU 57 CO 0.00 -1.64 -0.19 -0.48 0.02 0.00 0.00 175.26 172.97 2kd3 s LEU 58 N 2.75 2.01 -0.02 1.80 -0.00 -1.26 -5.12 118.68 118.84 2kd3 s LEU 58 Ca 0.20 -0.35 0.00 0.00 -0.00 0.00 0.00 54.13 53.98 2kd3 s LEU 58 Cb -0.16 -0.99 0.02 0.00 -0.00 0.00 0.00 46.19 45.06 2kd3 s LEU 58 CO 0.02 0.22 0.01 -1.00 -0.00 0.00 0.00 176.35 175.59 2kd3 s HIS 59 N -0.33 0.15 0.05 3.48 3.76 -1.25 -4.42 115.29 116.72 2kd3 s HIS 59 Ca 0.05 0.05 0.03 0.00 -0.15 0.00 0.00 55.06 55.03 2kd3 s HIS 59 Cb -0.08 -0.25 -0.02 0.00 1.11 0.00 0.00 32.58 33.33 2kd3 s HIS 59 CO 0.00 -0.08 -0.10 0.71 -0.85 0.00 0.00 174.74 174.42 2kd3 s TYR 60 N 0.76 0.88 -0.99 1.40 1.51 0.59 -4.90 117.35 116.61 2kd3 s TYR 60 Ca -0.07 -0.44 -0.08 0.00 -1.01 0.00 0.00 57.07 55.47 2kd3 s TYR 60 Cb -0.10 -0.51 0.25 0.00 -0.11 0.00 0.00 41.96 41.49 2kd3 s TYR 60 CO -0.02 -0.02 0.94 0.95 -1.11 0.00 0.00 175.55 176.28 2kd3 s THR 61 N -1.19 5.41 -0.18 -0.71 -4.23 -1.26 0.13 115.64 113.61 2kd3 s THR 61 Ca -0.05 -3.35 -0.01 0.00 -1.18 0.00 0.00 61.69 57.09 2kd3 s THR 61 Cb -0.09 -4.30 -0.00 0.00 1.34 0.00 0.00 72.50 69.45 2kd3 s THR 61 CO 0.01 -1.12 -0.12 -0.60 -0.54 0.00 0.00 174.62 172.26 2kd3 s ARG 62 N -0.98 3.27 0.00 3.99 3.52 -1.26 -4.99 118.95 122.49 2kd3 s ARG 62 Ca 0.27 -0.70 0.00 0.00 -0.13 0.00 0.00 55.73 55.17 2kd3 s ARG 62 Cb -0.10 -2.76 0.00 0.00 -1.56 0.00 0.00 34.95 30.53 2kd3 s ARG 62 CO -0.09 -0.07 0.00 1.19 -0.81 0.00 0.00 175.30 175.52 2kd3 n PHE 63 N 4.34 0.00 -3.64 5.12 3.72 -1.26 -4.75 117.46 120.99 2kd3 n PHE 63 Ca -0.19 0.00 -0.06 0.00 -0.05 0.00 0.00 57.45 57.15 2kd3 n PHE 63 Cb 0.51 0.00 -0.07 0.00 -0.94 0.00 0.00 39.48 38.98 2kd3 n PHE 63 CO 0.00 0.00 0.00 -0.48 -0.05 0.00 0.00 176.76 176.23 2kd3 s LEU 64 N -2.41 -0.57 0.00 4.37 2.34 -1.26 -4.68 118.68 116.47 2kd3 s LEU 64 Ca 0.00 0.98 0.04 0.00 0.06 0.00 0.00 54.13 55.20 2kd3 s LEU 64 Cb 0.00 1.93 -0.01 0.00 -0.56 0.00 0.00 46.19 47.55 2kd3 s LEU 64 CO 0.00 -0.16 -0.12 0.42 -1.06 0.00 0.00 176.35 175.43 2kd3 s THR 65 N 0.95 0.94 0.00 5.48 -4.23 -1.26 -1.17 115.64 116.36 2kd3 s THR 65 Ca -0.05 -0.63 0.00 0.00 -1.18 0.00 0.00 61.69 59.83 2kd3 s THR 65 Cb -0.04 -0.81 0.00 0.00 1.34 0.00 0.00 72.50 72.98 2kd3 s THR 65 CO -0.12 0.18 0.00 -0.67 -0.54 0.00 0.00 174.62 173.47 2kd3 n ASP 66 N 2.54 0.00 -2.54 3.99 2.03 -0.96 -5.04 116.55 116.57 2kd3 n ASP 66 Ca -0.15 -0.39 -0.24 0.00 0.52 0.00 0.00 54.79 54.53 2kd3 n ASP 66 Cb 0.56 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.96 2kd3 n ASP 66 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kd3 n GLY 67 N 0.00 -1.74 0.00 0.27 0.00 -1.26 -2.86 105.19 99.60 2kd3 n GLY 67 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.97 2kd3 n GLY 67 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2kd3 n PRO 68 N 0.83 0.00 -3.50 1.61 -0.02 -1.26 -4.55 135.00 128.11 2kd3 n PRO 68 Ca 0.06 0.00 -0.14 0.00 -2.02 0.00 0.00 63.50 61.40 2kd3 n PRO 68 Cb 0.25 0.00 -0.04 0.00 -0.02 0.00 0.00 33.50 33.69 2kd3 n PRO 68 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kd3 s ARG 70 N -2.05 0.70 0.45 0.00 0.52 0.44 -2.28 118.95 116.73 2kd3 s ARG 70 Ca -0.04 -0.16 -0.03 0.00 -0.52 0.00 0.00 55.73 54.98 2kd3 s ARG 70 Cb -0.00 0.31 -0.02 0.00 0.52 0.00 0.00 34.95 35.75 2kd3 s ARG 70 CO 0.00 -0.19 0.72 0.45 0.02 0.00 0.00 175.30 176.29 2kd3 s SER 71 N -1.32 6.10 -0.15 0.23 0.15 -0.32 0.27 113.70 118.66 2kd3 s SER 71 Ca -0.13 0.65 0.19 0.00 0.70 0.00 0.00 55.95 57.35 2kd3 s SER 71 Cb -0.05 -1.98 0.39 0.00 -1.71 0.00 0.00 66.02 62.68 2kd3 s SER 71 CO 0.05 -0.59 1.18 0.00 1.20 0.00 0.00 173.24 175.08 2kd3 n ALA 72 N -2.14 2.74 -1.87 5.45 0.00 -1.26 -4.52 120.51 118.90 2kd3 n ALA 72 Ca -0.00 -2.03 -0.31 0.00 0.00 0.00 0.00 53.44 51.09 2kd3 n ALA 72 Cb 0.56 -0.74 -0.01 0.00 0.00 0.00 0.00 19.45 19.26 2kd3 n ALA 72 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2kd3 s LYS 73 N -1.34 3.74 -0.08 0.00 3.01 -1.26 -4.96 119.74 118.84 2kd3 s LYS 73 Ca 0.22 0.82 -0.29 0.00 -1.01 0.00 0.00 55.97 55.71 2kd3 s LYS 73 Cb 0.32 -2.11 -0.07 0.00 -1.01 0.00 0.00 37.83 34.96 2kd3 s LYS 73 CO -0.09 -0.44 1.98 -1.25 0.51 0.00 0.00 175.35 176.06 2kd3 s PRO 74 N -4.72 3.79 0.08 -1.68 0.04 -1.26 -4.82 135.00 126.43 2kd3 s PRO 74 Ca 0.56 2.28 0.03 0.00 0.04 0.00 0.00 61.00 63.91 2kd3 s PRO 74 Cb -0.11 -4.20 -0.03 0.00 0.04 0.00 0.00 34.50 30.20 2kd3 s PRO 74 CO 0.45 -1.35 -0.10 0.14 0.04 0.00 0.00 177.00 176.18 2kd3 s VAL 75 N 5.72 0.85 -0.18 -0.36 -7.23 -1.26 -5.11 120.40 112.83 2kd3 s VAL 75 Ca 0.89 -1.54 0.00 0.00 -1.81 0.00 0.00 61.98 59.52 2kd3 s VAL 75 Cb -0.37 -1.23 0.01 0.00 0.56 0.00 0.00 36.38 35.35 2kd3 s VAL 75 CO 0.37 -0.53 -0.17 -0.89 -0.31 0.00 0.00 175.10 173.57 2kd3 s THR 76 N -2.29 2.40 0.00 5.32 2.01 -1.26 -4.46 115.64 117.37 2kd3 s THR 76 Ca 0.03 -0.84 0.07 0.00 0.31 0.00 0.00 61.69 61.26 2kd3 s THR 76 Cb -0.04 -2.02 -0.02 0.00 0.01 0.00 0.00 72.50 70.43 2kd3 s THR 76 CO -0.00 0.52 -0.21 -0.70 -0.69 0.00 0.00 174.62 173.53 2kd3 s GLU 77 N 1.19 1.62 -0.15 4.92 2.12 0.35 -4.70 118.70 124.06 2kd3 s GLU 77 Ca 0.02 -0.82 0.01 0.00 0.36 0.00 0.00 54.97 54.54 2kd3 s GLU 77 Cb -0.14 -1.62 0.00 0.00 0.26 0.00 0.00 34.13 32.63 2kd3 s GLU 77 CO -0.08 0.44 -0.18 -0.51 -0.54 0.00 0.00 175.26 174.39 2kd3 s LEU 78 N -0.71 2.35 -0.98 2.70 1.02 -1.26 0.22 118.68 122.03 2kd3 s LEU 78 Ca 0.08 -0.51 -0.14 0.00 0.02 0.00 0.00 54.13 53.57 2kd3 s LEU 78 Cb -0.08 -1.52 0.20 0.00 0.02 0.00 0.00 46.19 44.80 2kd3 s LEU 78 CO 0.00 0.09 1.05 0.68 0.02 0.00 0.00 176.35 178.19 2kd3 s VAL 79 N 0.78 5.33 -0.60 -1.59 -7.23 -1.26 -4.79 120.40 111.03 2kd3 s VAL 79 Ca -0.07 -2.41 -0.22 0.00 -1.81 0.00 0.00 61.98 57.48 2kd3 s VAL 79 Cb -0.16 -4.66 0.07 0.00 0.56 0.00 0.00 36.38 32.19 2kd3 s VAL 79 CO -0.00 -1.30 0.85 0.00 -0.31 0.00 0.00 175.10 174.34 2kd3 s SER 81 N 3.37 2.04 0.00 0.00 0.15 -1.18 -4.21 113.70 113.87 2kd3 s SER 81 Ca 0.20 -0.61 0.00 0.00 0.70 0.00 0.00 55.95 56.24 2kd3 s SER 81 Cb -0.18 0.15 0.00 0.00 -1.71 0.00 0.00 66.02 64.28 2kd3 s SER 81 CO 0.11 -0.37 0.00 0.61 1.20 0.00 0.00 173.24 174.80 2kd3 n GLY 82 N 5.30 2.70 3.22 9.45 0.00 -1.24 -4.73 105.19 119.89 2kd3 n GLY 82 Ca -0.05 -0.53 -0.19 0.00 0.00 0.00 0.00 46.02 45.25 2kd3 n GLY 82 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2kd3 s GLN 83 N 1.63 0.95 0.25 1.61 -0.21 -1.26 -0.07 119.66 122.55 2kd3 s GLN 83 Ca 0.00 -1.09 0.08 0.00 0.02 0.00 0.00 55.36 54.37 2kd3 s GLN 83 Cb 0.00 -0.96 -0.04 0.00 1.00 0.00 0.00 33.01 33.01 2kd3 s GLN 83 CO 0.00 0.21 0.12 0.00 -2.12 0.00 0.00 175.29 173.49 2kd3 n GLY 85 N -1.02 5.21 3.72 0.00 0.00 -1.26 -4.29 105.19 107.54 2kd3 n GLY 85 Ca -0.07 -2.73 -0.29 0.00 0.00 0.00 0.00 46.02 42.93 2kd3 n GLY 85 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2kd3 s PRO 86 N -3.03 0.93 0.00 1.61 0.04 -1.26 -4.91 135.00 128.38 2kd3 s PRO 86 Ca 0.45 0.59 0.15 0.00 0.04 0.00 0.00 61.00 62.23 2kd3 s PRO 86 Cb 0.23 -1.79 0.89 0.00 0.04 0.00 0.00 34.50 33.87 2kd3 s PRO 86 CO -0.09 -2.41 1.40 0.00 0.04 0.00 0.00 177.00 175.94 2kd3 n ALA 87 N -3.96 2.33 -1.73 8.56 0.00 -1.26 -4.84 120.51 119.61 2kd3 n ALA 87 Ca 0.06 -0.09 -0.42 0.00 0.00 0.00 0.00 53.44 52.99 2kd3 n ALA 87 Cb 0.57 -1.24 -0.02 0.00 0.00 0.00 0.00 19.45 18.76 2kd3 n ALA 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kd3 n ARG 88 N -0.81 2.55 -3.75 0.00 5.12 -1.26 -4.98 116.66 113.53 2kd3 n ARG 88 Ca 0.11 0.91 -0.36 0.00 -1.93 0.00 0.00 57.85 56.57 2kd3 n ARG 88 Cb 0.05 -2.65 -0.07 0.00 -1.16 0.00 0.00 32.46 28.63 2kd3 n ARG 88 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 2kd3 s LEU 89 N -0.51 4.33 0.10 0.55 2.01 -1.26 -5.01 118.68 118.88 2kd3 s LEU 89 Ca 0.64 0.46 -0.04 0.00 0.01 0.00 0.00 54.13 55.19 2kd3 s LEU 89 Cb -0.53 -2.17 -0.05 0.00 0.01 0.00 0.00 46.19 43.46 2kd3 s LEU 89 CO 0.50 0.30 0.31 -0.76 1.01 0.00 0.00 176.35 177.71 2kd3 s LEU 90 N -0.45 4.31 -0.54 1.79 2.01 -1.26 -4.17 118.68 120.37 2kd3 s LEU 90 Ca 0.14 0.50 -0.31 0.00 0.01 0.00 0.00 54.13 54.47 2kd3 s LEU 90 Cb -0.12 -3.10 -0.12 0.00 0.01 0.00 0.00 46.19 42.86 2kd3 s LEU 90 CO 0.03 0.12 2.38 -0.81 1.01 0.00 0.00 176.35 179.08 2kd3 n PRO 91 N 0.34 0.84 -4.43 1.29 -0.04 -0.92 -4.86 135.00 127.21 2kd3 n PRO 91 Ca -0.05 0.14 -0.35 0.00 -0.04 0.00 0.00 63.50 63.20 2kd3 n PRO 91 Cb 0.52 -2.56 -0.10 0.00 -0.04 0.00 0.00 33.50 31.31 2kd3 n PRO 91 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 2kd3 s ASN 92 N 9.26 5.10 0.49 3.54 0.01 -1.26 -4.78 114.94 127.30 2kd3 s ASN 92 Ca 1.12 0.10 0.17 0.00 -0.71 0.00 0.00 52.86 53.54 2kd3 s ASN 92 Cb -0.73 -1.42 1.19 0.00 0.41 0.00 0.00 41.25 40.71 2kd3 s ASN 92 CO 0.42 0.37 2.08 0.00 -1.51 0.00 0.00 177.10 178.46 2kd3 h ALA 93 N 5.23 1.81 -4.45 0.60 0.00 -1.92 -3.45 119.26 117.08 2kd3 h ALA 93 Ca -0.50 -0.08 -0.20 0.00 0.00 0.00 0.00 54.91 54.14 2kd3 h ALA 93 Cb 1.19 -0.01 -0.12 0.00 0.00 0.00 0.00 17.79 18.84 2kd3 h ALA 93 CO 0.54 0.11 -0.28 -0.89 0.00 0.00 0.00 179.25 178.72 2kd3 n ILE 94 N -4.37 0.00 0.00 0.00 5.41 -1.26 0.12 119.36 119.26 2kd3 n ILE 94 Ca -0.03 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.72 2kd3 n ILE 94 Cb 0.16 -0.16 0.00 0.00 -0.71 0.00 0.00 39.64 38.94 2kd3 n ILE 94 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2kd3 n GLY 95 N -0.58 3.05 3.37 7.39 0.00 -1.26 -5.02 105.19 112.14 2kd3 n GLY 95 Ca 0.04 -0.82 -0.31 0.00 0.00 0.00 0.00 46.02 44.93 2kd3 n GLY 95 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kd3 s ARG 96 N 0.00 1.99 -0.05 1.61 0.52 0.32 -5.13 118.95 118.22 2kd3 s ARG 96 Ca 0.00 -1.00 0.03 0.00 -0.52 0.00 0.00 55.73 54.23 2kd3 s ARG 96 Cb 0.00 -2.08 0.01 0.00 0.52 0.00 0.00 34.95 33.40 2kd3 s ARG 96 CO 0.00 0.54 -0.12 0.08 0.02 0.00 0.00 175.30 175.82 2kd3 s VAL 97 N -0.78 1.09 0.00 3.52 1.01 -1.26 -4.50 120.40 119.48 2kd3 s VAL 97 Ca 0.12 -0.49 0.00 0.00 0.00 0.00 0.00 61.98 61.61 2kd3 s VAL 97 Cb -0.10 -0.98 0.00 0.00 0.00 0.00 0.00 36.38 35.30 2kd3 s VAL 97 CO 0.02 0.34 0.00 2.29 0.00 0.00 0.00 175.10 177.75 2kd3 n LYS 98 N 3.52 0.00 -0.64 2.72 2.85 -1.26 -4.95 118.16 120.40 2kd3 n LYS 98 Ca -0.21 0.00 -0.05 0.00 -1.05 0.00 0.00 58.31 57.00 2kd3 n LYS 98 Cb 0.53 0.00 0.18 0.00 -0.65 0.00 0.00 35.03 35.09 2kd3 n LYS 98 CO 0.00 0.00 0.00 -2.67 -0.05 0.00 0.00 177.40 174.68 2kd3 n TRP 99 N 0.00 1.56 -0.70 5.58 4.27 -1.26 -5.01 117.44 121.89 2kd3 n TRP 99 Ca 0.00 -0.87 -0.23 0.00 -3.89 0.00 0.00 57.50 52.51 2kd3 n TRP 99 Cb 0.00 -0.51 -0.01 0.00 -1.36 0.00 0.00 31.31 29.43 2kd3 n TRP 99 CO 0.00 0.00 0.00 0.91 -2.29 0.00 0.00 177.69 176.31 2kd3 n TRP 100 N -0.05 -0.66 -3.44 -2.67 5.03 -1.26 -4.87 117.44 109.52 2kd3 n TRP 100 Ca 0.26 0.41 -0.34 0.00 3.03 0.00 0.00 57.50 60.86 2kd3 n TRP 100 Cb 1.02 -0.96 -0.06 0.00 -1.03 0.00 0.00 31.31 30.28 2kd3 n TRP 100 CO 0.00 0.00 0.00 0.54 -0.03 0.00 0.00 177.69 178.20 2kd3 n ARG 101 N 0.60 2.99 -0.19 -0.99 1.74 -1.26 -4.95 116.66 114.60 2kd3 n ARG 101 Ca 0.08 -4.56 -0.02 0.00 -0.77 0.00 0.00 57.85 52.57 2kd3 n ARG 101 Cb 0.17 -2.38 -0.03 0.00 -1.02 0.00 0.00 32.46 29.20 2kd3 n ARG 101 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 2kd3 n PRO 102 N 1.57 0.38 0.08 5.56 -0.04 -1.26 -2.18 135.00 139.11 2kd3 n PRO 102 Ca 0.25 -0.15 0.21 0.00 -0.04 0.00 0.00 63.50 63.77 2kd3 n PRO 102 Cb 0.37 -1.53 0.74 0.00 -0.04 0.00 0.00 33.50 33.04 2kd3 n PRO 102 CO 0.00 0.00 0.00 -0.97 -0.04 0.00 0.00 175.50 174.49 2kd3 h ASN 103 N 4.60 0.00 -2.95 3.54 -1.24 -1.93 -3.46 115.58 114.14 2kd3 h ASN 103 Ca 0.03 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.04 2kd3 h ASN 103 Cb 0.31 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.36 2kd3 h ASN 103 CO 0.28 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 177.03 2kd3 n GLY 104 N -1.50 4.14 3.91 1.57 0.00 -1.26 -4.98 105.19 107.07 2kd3 n GLY 104 Ca 0.08 -1.39 -0.28 0.00 0.00 0.00 0.00 46.02 44.42 2kd3 n GLY 104 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2kd3 s PRO 105 N -4.34 1.96 0.74 1.61 0.04 -1.26 -4.60 135.00 129.14 2kd3 s PRO 105 Ca 0.00 0.02 -0.15 0.00 0.04 0.00 0.00 61.00 60.91 2kd3 s PRO 105 Cb 0.00 -1.99 0.04 0.00 0.04 0.00 0.00 34.50 32.59 2kd3 s PRO 105 CO 0.00 -1.56 1.24 -0.25 0.04 0.00 0.00 177.00 176.47 2kd3 n ASP 106 N -3.26 1.45 -4.71 6.66 8.00 -1.26 -4.99 116.55 118.43 2kd3 n ASP 106 Ca 0.08 0.69 -0.35 0.00 0.71 0.00 0.00 54.79 55.92 2kd3 n ASP 106 Cb 0.61 -1.53 -0.08 0.00 -0.02 0.00 0.00 41.12 40.10 2kd3 n ASP 106 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2kd3 s PHE 107 N -1.82 3.38 0.63 1.24 0.08 -1.26 -4.90 117.98 115.35 2kd3 s PHE 107 Ca 0.77 0.29 -0.14 0.00 0.12 0.00 0.00 56.93 57.97 2kd3 s PHE 107 Cb -0.33 -2.15 -0.02 0.00 -0.57 0.00 0.00 43.02 39.95 2kd3 s PHE 107 CO 0.46 0.26 1.05 1.03 -0.10 0.00 0.00 175.22 177.93 2kd3 s ARG 108 N 0.38 3.20 -0.66 0.44 0.52 -0.19 0.14 118.95 122.78 2kd3 s ARG 108 Ca 0.07 1.08 -0.27 0.00 -0.52 0.00 0.00 55.73 56.09 2kd3 s ARG 108 Cb -0.11 -2.02 0.00 0.00 0.52 0.00 0.00 34.95 33.34 2kd3 s ARG 108 CO -0.01 -0.90 1.60 0.00 0.02 0.00 0.00 175.30 176.00 2kd3 s ILE 110 N 7.50 2.99 0.43 0.00 -1.09 -0.80 -3.09 121.20 127.15 2kd3 s ILE 110 Ca 0.53 -0.75 -0.25 0.00 -2.23 0.00 0.00 60.65 57.95 2kd3 s ILE 110 Cb -0.11 -2.16 -0.10 0.00 -1.58 0.00 0.00 42.46 38.51 2kd3 s ILE 110 CO 0.19 0.59 1.20 -0.81 -1.23 0.00 0.00 174.94 174.87 2kd3 n PRO 111 N 2.35 1.73 -0.03 2.79 -0.04 -1.26 -4.12 135.00 136.41 2kd3 n PRO 111 Ca -0.17 0.62 -0.05 0.00 -0.04 0.00 0.00 63.50 63.86 2kd3 n PRO 111 Cb 0.52 -2.29 -0.02 0.00 -0.04 0.00 0.00 33.50 31.67 2kd3 n PRO 111 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2kd3 n ASP 112 N 0.18 1.36 -4.34 3.54 8.00 -1.26 -4.95 116.55 119.08 2kd3 n ASP 112 Ca 0.08 0.21 -0.28 0.00 0.71 0.00 0.00 54.79 55.51 2kd3 n ASP 112 Cb 0.40 -0.54 -0.13 0.00 -0.02 0.00 0.00 41.12 40.83 2kd3 n ASP 112 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 2kd3 s ARG 113 N -2.30 1.44 0.20 -1.24 3.52 -1.23 -5.10 118.95 114.25 2kd3 s ARG 113 Ca -0.15 -1.19 0.08 0.00 -0.13 0.00 0.00 55.73 54.34 2kd3 s ARG 113 Cb 0.02 -1.76 -0.05 0.00 -1.56 0.00 0.00 34.95 31.61 2kd3 s ARG 113 CO 0.22 0.43 -0.16 0.71 -0.81 0.00 0.00 175.30 175.69 2kd3 s TYR 114 N -0.98 1.77 0.04 5.12 1.51 -1.26 -3.56 117.35 120.00 2kd3 s TYR 114 Ca 0.11 -0.53 -0.13 0.00 -1.01 0.00 0.00 57.07 55.52 2kd3 s TYR 114 Cb -0.10 -0.83 -0.06 0.00 -0.11 0.00 0.00 41.96 40.86 2kd3 s TYR 114 CO 0.04 0.38 0.41 0.50 -1.11 0.00 0.00 175.55 175.77 2kd3 s ARG 115 N -3.41 3.85 0.06 -0.62 3.52 0.55 -4.68 118.95 118.22 2kd3 s ARG 115 Ca 0.21 0.31 -0.29 0.00 -0.13 0.00 0.00 55.73 55.83 2kd3 s ARG 115 Cb -0.02 -3.10 -0.05 0.00 -1.56 0.00 0.00 34.95 30.22 2kd3 s ARG 115 CO 0.07 0.62 0.94 0.00 -0.81 0.00 0.00 175.30 176.12 2kd3 s ALA 116 N -1.24 3.23 0.03 6.12 0.00 -1.26 -0.91 121.76 127.73 2kd3 s ALA 116 Ca 0.29 0.51 0.05 0.00 0.00 0.00 0.00 51.96 52.81 2kd3 s ALA 116 Cb -0.15 -3.26 -0.02 0.00 0.00 0.00 0.00 23.12 19.69 2kd3 s ALA 116 CO 0.16 -0.09 -0.14 -0.65 0.00 0.00 0.00 175.76 175.03 2kd3 s GLN 117 N 0.38 1.00 -0.35 0.00 -1.52 -0.77 -4.99 119.66 113.41 2kd3 s GLN 117 Ca 0.47 -0.70 -0.00 0.00 -1.95 0.00 0.00 55.36 53.18 2kd3 s GLN 117 Cb -0.22 -1.00 0.14 0.00 -0.22 0.00 0.00 33.01 31.70 2kd3 s GLN 117 CO 0.28 0.26 0.20 0.50 -0.25 0.00 0.00 175.29 176.28 2kd3 s ARG 118 N -0.94 0.53 0.28 2.91 3.52 -1.26 -2.18 118.95 121.80 2kd3 s ARG 118 Ca 0.03 -1.26 0.07 0.00 -0.13 0.00 0.00 55.73 54.44 2kd3 s ARG 118 Cb -0.07 -1.31 -0.06 0.00 -1.56 0.00 0.00 34.95 31.95 2kd3 s ARG 118 CO 0.01 -1.19 -0.07 0.08 -0.81 0.00 0.00 175.30 173.32 2kd3 s VAL 119 N 1.17 1.67 -0.10 7.11 1.01 -1.06 -4.97 120.40 125.23 2kd3 s VAL 119 Ca 0.17 -2.14 -0.03 0.00 0.00 0.00 0.00 61.98 59.98 2kd3 s VAL 119 Cb -0.22 -2.42 -0.03 0.00 0.00 0.00 0.00 36.38 33.70 2kd3 s VAL 119 CO -0.03 -0.32 0.02 0.00 0.00 0.00 0.00 175.10 174.77 2kd3 s GLN 120 N -3.72 3.16 -0.06 2.72 -2.07 -1.25 -0.76 119.66 117.68 2kd3 s GLN 120 Ca 0.29 -0.39 -0.30 0.00 -1.82 0.00 0.00 55.36 53.15 2kd3 s GLN 120 Cb 0.03 -2.87 -0.02 0.00 -1.09 0.00 0.00 33.01 29.06 2kd3 s GLN 120 CO 0.12 0.64 1.02 -0.51 -1.32 0.00 0.00 175.29 175.24 2kd3 s LEU 121 N -0.70 4.29 0.36 2.60 1.43 0.83 -4.31 118.68 123.19 2kd3 s LEU 121 Ca 0.11 1.61 -0.25 0.00 -1.03 0.00 0.00 54.13 54.57 2kd3 s LEU 121 Cb -0.12 -3.56 -0.09 0.00 0.03 0.00 0.00 46.19 42.45 2kd3 s LEU 121 CO 0.02 -0.40 1.03 -0.76 0.23 0.00 0.00 176.35 176.47 2kd3 s LEU 122 N 1.70 4.26 -0.40 1.79 1.43 0.76 -1.59 118.68 126.63 2kd3 s LEU 122 Ca 0.50 2.03 -0.11 0.00 -1.03 0.00 0.00 54.13 55.53 2kd3 s LEU 122 Cb -0.20 -4.04 0.05 0.00 0.03 0.00 0.00 46.19 42.02 2kd3 s LEU 122 CO 0.22 -0.33 0.24 0.00 0.23 0.00 0.00 176.35 176.70 2kd3 s PRO 124 N 1.51 2.68 0.00 0.00 0.04 -1.26 -1.34 135.00 136.64 2kd3 s PRO 124 Ca 0.02 1.13 0.00 0.00 0.04 0.00 0.00 61.00 62.19 2kd3 s PRO 124 Cb -0.21 -4.40 0.00 0.00 0.04 0.00 0.00 34.50 29.93 2kd3 s PRO 124 CO 0.05 -2.63 0.00 0.41 0.04 0.00 0.00 177.00 174.87 2kd3 n GLY 125 N 5.72 0.64 3.32 0.56 0.00 -1.26 -5.03 105.19 109.13 2kd3 n GLY 125 Ca 0.26 -0.54 -0.08 0.00 0.00 0.00 0.00 46.02 45.65 2kd3 n GLY 125 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2kd3 s GLY 126 N -2.49 -0.39 -0.31 -0.02 0.00 -0.45 -5.05 107.32 98.61 2kd3 s GLY 126 Ca 0.00 1.63 -0.02 0.00 0.00 0.00 0.00 44.72 46.32 2kd3 s GLY 126 CO 0.00 2.24 2.45 0.00 0.00 0.00 0.00 173.10 177.79 2kd3 n ALA 127 N 4.99 5.64 -3.24 3.20 0.00 -1.26 -3.79 120.51 126.05 2kd3 n ALA 127 Ca -0.14 -2.04 -0.27 0.00 0.00 0.00 0.00 53.44 50.99 2kd3 n ALA 127 Cb 0.52 -1.71 -0.06 0.00 0.00 0.00 0.00 19.45 18.19 2kd3 n ALA 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kd3 n ALA 128 N 0.84 4.26 -1.55 0.00 0.00 -1.26 -5.07 120.51 117.73 2kd3 n ALA 128 Ca 0.36 -4.72 -0.38 0.00 0.00 0.00 0.00 53.44 48.69 2kd3 n ALA 128 Cb 0.60 -0.84 0.04 0.00 0.00 0.00 0.00 19.45 19.25 2kd3 n ALA 128 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2kd3 n PRO 129 N 0.45 0.78 -4.29 0.00 -0.04 -1.26 -4.75 135.00 125.89 2kd3 n PRO 129 Ca 0.30 0.30 -0.23 0.00 -0.04 0.00 0.00 63.50 63.84 2kd3 n PRO 129 Cb 0.41 -1.94 -0.12 0.00 -0.04 0.00 0.00 33.50 31.81 2kd3 n PRO 129 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 2kd3 s ARG 130 N -2.35 1.13 -0.14 0.54 0.52 -0.62 -4.92 118.95 113.11 2kd3 s ARG 130 Ca 0.71 -1.21 -0.06 0.00 -0.52 0.00 0.00 55.73 54.65 2kd3 s ARG 130 Cb -0.45 -1.30 -0.04 0.00 0.52 0.00 0.00 34.95 33.67 2kd3 s ARG 130 CO 0.52 0.29 0.08 0.45 0.02 0.00 0.00 175.30 176.66 2kd3 s SER 131 N -2.11 5.87 -0.03 0.23 0.15 -1.26 0.29 113.70 116.84 2kd3 s SER 131 Ca 0.08 0.25 -0.07 0.00 0.70 0.00 0.00 55.95 56.92 2kd3 s SER 131 Cb -0.09 -1.90 0.01 0.00 -1.71 0.00 0.00 66.02 62.33 2kd3 s SER 131 CO 0.05 0.31 0.15 -0.60 1.20 0.00 0.00 173.24 174.35 2kd3 s ARG 132 N -0.42 0.34 -0.04 5.44 6.06 0.06 -4.90 118.95 125.49 2kd3 s ARG 132 Ca 0.10 -0.07 -0.05 0.00 -2.50 0.00 0.00 55.73 53.21 2kd3 s ARG 132 Cb -0.12 0.15 -0.04 0.00 0.06 0.00 0.00 34.95 35.00 2kd3 s ARG 132 CO 0.02 -0.07 0.20 -1.59 -2.50 0.00 0.00 175.30 171.36 2kd3 s LYS 133 N -0.63 3.49 -0.10 5.12 -2.85 -1.26 -2.55 119.74 120.96 2kd3 s LYS 133 Ca -0.07 -0.18 -0.05 0.00 -1.00 0.00 0.00 55.97 54.67 2kd3 s LYS 133 Cb -0.04 -3.12 0.05 0.00 -2.06 0.00 0.00 37.83 32.65 2kd3 s LYS 133 CO 0.01 0.70 0.24 0.14 0.10 0.00 0.00 175.35 176.54 2kd3 s VAL 134 N -1.22 -0.04 -0.16 1.79 -7.23 -0.93 -5.01 120.40 107.60 2kd3 s VAL 134 Ca 0.23 0.15 -0.17 0.00 -1.81 0.00 0.00 61.98 60.38 2kd3 s VAL 134 Cb -0.13 -0.37 -0.04 0.00 0.56 0.00 0.00 36.38 36.40 2kd3 s VAL 134 CO 0.13 0.06 0.45 -0.13 -0.31 0.00 0.00 175.10 175.31 2kd3 s ARG 135 N 1.26 4.27 -0.24 4.82 0.52 -1.26 -1.85 118.95 126.46 2kd3 s ARG 135 Ca -0.09 0.35 0.00 0.00 -0.52 0.00 0.00 55.73 55.47 2kd3 s ARG 135 Cb -0.10 -3.48 0.04 0.00 0.52 0.00 0.00 34.95 31.92 2kd3 s ARG 135 CO -0.08 0.06 -0.10 -0.51 0.02 0.00 0.00 175.30 174.68 2kd3 s LEU 136 N 0.97 3.08 -0.70 2.53 2.01 -0.09 -4.82 118.68 121.66 2kd3 s LEU 136 Ca 0.23 -1.00 -0.28 0.00 0.01 0.00 0.00 54.13 53.09 2kd3 s LEU 136 Cb -0.15 -1.59 -0.29 0.00 0.01 0.00 0.00 46.19 44.17 2kd3 s LEU 136 CO 0.09 -0.13 1.92 1.33 1.01 0.00 0.00 176.35 180.57 2kd3 n VAL 137 N 4.59 0.00 0.32 -1.59 0.24 -1.26 0.21 118.33 120.84 2kd3 n VAL 137 Ca -0.16 -0.01 0.05 0.00 -2.04 0.00 0.00 64.34 62.18 2kd3 n VAL 137 Cb 0.46 -1.97 0.23 0.00 -1.47 0.00 0.00 33.84 31.09 2kd3 n VAL 137 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2kd3 n ALA 138 N 16.10 1.43 -3.63 2.33 0.00 -1.23 -4.00 120.51 131.51 2kd3 n ALA 138 Ca 0.43 -0.02 -0.01 0.00 0.00 0.00 0.00 53.44 53.84 2kd3 n ALA 138 Cb 0.45 -1.17 -0.04 0.00 0.00 0.00 0.00 19.45 18.69 2kd3 n ALA 138 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2kd3 s SER 139 N -3.11 -1.07 0.04 0.00 1.04 -1.25 -5.04 113.70 104.30 2kd3 s SER 139 Ca 0.04 1.49 -0.00 0.00 0.48 0.00 0.00 55.95 57.96 2kd3 s SER 139 Cb 0.06 2.17 -0.03 0.00 0.10 0.00 0.00 66.02 68.32 2kd3 s SER 139 CO 0.19 -0.21 -0.04 0.00 0.98 0.00 0.00 173.24 174.16 2kd3 s LYS 141 N -2.71 1.29 -0.65 0.00 1.02 -1.26 -4.95 119.74 112.48 2kd3 s LYS 141 Ca -0.04 -1.47 -0.27 0.00 0.02 0.00 0.00 55.97 54.21 2kd3 s LYS 141 Cb -0.01 -1.23 0.01 0.00 -0.52 0.00 0.00 37.83 36.08 2kd3 s LYS 141 CO -0.05 0.23 1.46 0.00 -0.92 0.00 0.00 175.35 176.07 2kd3 s LYS 143 N 5.95 0.55 0.00 0.00 -0.14 -1.16 -4.84 119.74 120.09 2kd3 s LYS 143 Ca 0.49 -0.29 0.00 0.00 -1.36 0.00 0.00 55.97 54.80 2kd3 s LYS 143 Cb -0.10 0.23 0.00 0.00 -1.68 0.00 0.00 37.83 36.28 2kd3 s LYS 143 CO 0.20 -0.14 0.00 0.54 -0.76 0.00 0.00 175.35 175.19