#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1m s GLU 2 N 0.00 2.31 0.16 0.54 8.01 -1.26 -5.10 118.70 123.36 2k1m s GLU 2 Ca 0.00 -1.42 -0.31 0.00 0.01 0.00 0.00 54.97 53.25 2k1m s GLU 2 Cb 0.00 -2.17 -0.08 0.00 -4.31 0.00 0.00 34.13 27.57 2k1m s GLU 2 CO 0.00 0.34 1.33 -1.25 0.01 0.00 0.00 175.26 175.69 2k1m s PRO 3 N -3.69 4.37 -0.01 0.39 0.04 -1.26 -4.95 135.00 129.89 2k1m s PRO 3 Ca 0.32 2.04 0.02 0.00 0.04 0.00 0.00 61.00 63.42 2k1m s PRO 3 Cb -0.06 -3.22 -0.25 0.00 0.04 0.00 0.00 34.50 31.00 2k1m s PRO 3 CO 0.20 -0.32 0.79 0.78 0.04 0.00 0.00 177.00 178.49 2k1m h GLY 4 N 5.98 0.17 -2.23 0.56 0.00 -2.09 -3.47 103.07 102.00 2k1m h GLY 4 Ca -0.44 -0.45 -0.48 0.00 0.00 0.00 0.00 47.33 45.97 2k1m h GLY 4 CO 0.81 0.39 -0.03 0.54 0.00 0.00 0.00 176.54 178.25 2k1m s LYS 5 N -2.61 3.33 0.32 4.80 3.01 -1.26 -5.10 119.74 122.22 2k1m s LYS 5 Ca -0.08 -0.16 0.02 0.00 -1.01 0.00 0.00 55.97 54.74 2k1m s LYS 5 Cb 0.07 -2.50 -0.03 0.00 -1.01 0.00 0.00 37.83 34.37 2k1m s LYS 5 CO 0.83 -0.17 0.49 0.15 0.51 0.00 0.00 175.35 177.16 2k1m s LYS 6 N -4.59 3.41 0.44 1.68 3.01 -1.26 -5.08 119.74 117.35 2k1m s LYS 6 Ca 0.46 -0.53 -0.24 0.00 -1.01 0.00 0.00 55.97 54.65 2k1m s LYS 6 Cb -0.10 -2.74 -0.08 0.00 -1.01 0.00 0.00 37.83 33.90 2k1m s LYS 6 CO 0.40 0.20 1.17 -1.25 0.51 0.00 0.00 175.35 176.39 2k1m s PRO 7 N -4.21 3.84 -0.51 -1.68 0.04 -1.26 -4.88 135.00 126.34 2k1m s PRO 7 Ca 0.39 1.80 -0.31 0.00 0.04 0.00 0.00 61.00 62.92 2k1m s PRO 7 Cb -0.09 -2.49 -0.12 0.00 0.04 0.00 0.00 34.50 31.84 2k1m s PRO 7 CO 0.34 -0.49 2.36 0.28 0.04 0.00 0.00 177.00 179.52 2k1m n VAL 8 N -0.32 0.08 -2.39 -0.36 0.31 -1.26 -4.88 118.33 109.51 2k1m n VAL 8 Ca 0.06 -0.37 -0.42 0.00 -0.01 0.00 0.00 64.34 63.60 2k1m n VAL 8 Cb 0.47 -1.79 -0.03 0.00 -0.91 0.00 0.00 33.84 31.58 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 2k1m s SER 9 N 9.08 7.03 -0.17 4.52 0.01 -1.26 -4.86 113.70 128.06 2k1m s SER 9 Ca 1.11 2.03 0.17 0.00 1.31 0.00 0.00 55.95 60.57 2k1m s SER 9 Cb -0.72 -2.58 0.39 0.00 0.21 0.00 0.00 66.02 63.33 2k1m s SER 9 CO 0.42 -0.52 1.27 0.00 0.41 0.00 0.00 173.24 174.81 2k1m n ALA 10 N 4.19 2.82 -3.57 1.44 0.00 -1.26 -4.73 120.51 119.40 2k1m n ALA 10 Ca 0.10 -2.66 -0.29 0.00 0.00 0.00 0.00 53.44 50.58 2k1m n ALA 10 Cb 0.46 -0.51 -0.14 0.00 0.00 0.00 0.00 19.45 19.26 2k1m n ALA 10 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2k1m s PHE 11 N -2.94 0.82 0.17 0.00 0.40 -1.26 -1.35 117.98 113.82 2k1m s PHE 11 Ca 0.37 -1.38 -0.15 0.00 -0.60 0.00 0.00 56.93 55.17 2k1m s PHE 11 Cb 0.32 -1.13 0.05 0.00 0.51 0.00 0.00 43.02 42.77 2k1m s PHE 11 CO 0.03 -0.83 1.83 1.03 0.70 0.00 0.00 175.22 177.97 2k1m h SER 12 N 7.81 0.58 -3.75 1.36 0.87 -0.65 -3.39 113.55 116.37 2k1m h SER 12 Ca -0.10 -0.02 -0.65 0.00 -1.23 0.00 0.00 61.79 59.79 2k1m h SER 12 Cb 0.99 -0.14 -0.38 0.00 -0.44 0.00 0.00 62.40 62.43 2k1m h SER 12 CO 0.40 0.43 -0.79 -0.75 -0.53 0.00 0.00 176.83 175.59 2k1m s LYS 13 N -6.12 1.91 0.05 2.24 2.20 -0.43 -4.93 119.74 114.66 2k1m s LYS 13 Ca -0.13 -1.26 -0.31 0.00 -0.36 0.00 0.00 55.97 53.91 2k1m s LYS 13 Cb 0.12 -2.79 -0.06 0.00 -1.51 0.00 0.00 37.83 33.59 2k1m s LYS 13 CO 0.74 -0.62 1.29 0.21 -0.36 0.00 0.00 175.35 176.61 2k1m s LYS 14 N 1.20 4.36 -1.17 4.03 2.20 -1.26 -0.63 119.74 128.47 2k1m s LYS 14 Ca -0.06 1.89 -0.23 0.00 -0.36 0.00 0.00 55.97 57.21 2k1m s LYS 14 Cb -0.19 -3.39 -0.08 0.00 -1.51 0.00 0.00 37.83 32.65 2k1m s LYS 14 CO -0.06 -0.39 1.93 -1.25 -0.36 0.00 0.00 175.35 175.22 2k1m s PRO 15 N 1.47 2.50 0.95 4.03 0.04 -1.23 -4.87 135.00 137.90 2k1m s PRO 15 Ca 0.61 -1.13 -0.13 0.00 0.04 0.00 0.00 61.00 60.40 2k1m s PRO 15 Cb -0.31 -5.24 0.03 0.00 0.04 0.00 0.00 34.50 29.02 2k1m s PRO 15 CO 0.28 -3.95 0.36 0.54 0.04 0.00 0.00 177.00 174.28 2k1m n ARG 16 N 8.31 -0.28 -0.72 4.56 1.74 -1.26 -4.65 116.66 124.36 2k1m n ARG 16 Ca 0.45 -0.04 -0.31 0.00 -0.77 0.00 0.00 57.85 57.17 2k1m n ARG 16 Cb 0.47 -1.83 0.16 0.00 -1.02 0.00 0.00 32.46 30.24 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 2k1m s SER 17 N -1.98 2.98 0.02 0.55 0.01 -1.26 -4.87 113.70 109.14 2k1m s SER 17 Ca 0.56 2.17 0.02 0.00 1.31 0.00 0.00 55.95 60.01 2k1m s SER 17 Cb -0.21 -2.56 -0.01 0.00 0.21 0.00 0.00 66.02 63.44 2k1m s SER 17 CO 0.68 -3.07 -0.06 -0.69 0.41 0.00 0.00 173.24 170.51 2k1m s VAL 18 N -2.66 0.45 -0.17 3.43 1.01 -1.24 -5.05 120.40 116.18 2k1m s VAL 18 Ca 0.66 -0.64 -0.00 0.00 0.00 0.00 0.00 61.98 62.00 2k1m s VAL 18 Cb -0.22 -0.46 0.00 0.00 0.00 0.00 0.00 36.38 35.70 2k1m s VAL 18 CO 0.58 -0.14 -0.15 -1.83 0.00 0.00 0.00 175.10 173.56 2k1m s GLU 19 N -0.84 3.20 -0.07 2.72 1.03 -1.26 -2.77 118.70 120.71 2k1m s GLU 19 Ca -0.04 -0.75 -0.07 0.00 0.03 0.00 0.00 54.97 54.14 2k1m s GLU 19 Cb -0.06 -2.67 0.02 0.00 -0.80 0.00 0.00 34.13 30.62 2k1m s GLU 19 CO 0.00 -0.05 0.21 0.14 -1.33 0.00 0.00 175.26 174.22 2k1m s VAL 20 N 0.99 0.01 0.65 1.83 -7.23 -1.11 -4.96 120.40 110.57 2k1m s VAL 20 Ca -0.02 -0.06 -0.13 0.00 -1.81 0.00 0.00 61.98 59.96 2k1m s VAL 20 Cb -0.15 -0.31 -0.02 0.00 0.56 0.00 0.00 36.38 36.46 2k1m s VAL 20 CO -0.03 -0.03 1.05 0.00 -0.31 0.00 0.00 175.10 175.78 2k1m s ALA 21 N -0.03 2.78 -0.27 1.32 0.00 -1.26 -1.30 121.76 123.00 2k1m s ALA 21 Ca -0.01 0.15 -0.39 0.00 0.00 0.00 0.00 51.96 51.71 2k1m s ALA 21 Cb -0.02 -3.17 -0.15 0.00 0.00 0.00 0.00 23.12 19.78 2k1m s ALA 21 CO 0.00 -0.97 1.84 0.00 0.00 0.00 0.00 175.76 176.64 2k1m n ALA 22 N -2.68 0.16 0.00 0.00 0.00 -1.06 -0.27 120.51 116.66 2k1m n ALA 22 Ca 0.08 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.82 2k1m n ALA 22 Cb 0.53 -2.31 0.00 0.00 0.00 0.00 0.00 19.45 17.68 2k1m n ALA 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 23 N 4.66 2.89 3.71 0.00 0.00 -0.56 -4.95 105.19 110.94 2k1m n GLY 23 Ca 0.29 -0.56 -0.40 0.00 0.00 0.00 0.00 46.02 45.35 2k1m n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2k1m n SER 24 N 0.84 2.56 -4.75 1.61 2.88 0.63 -4.79 113.62 112.61 2k1m n SER 24 Ca 0.00 1.06 -0.41 0.00 -1.33 0.00 0.00 58.87 58.19 2k1m n SER 24 Cb 0.00 -1.52 -0.03 0.00 -0.75 0.00 0.00 64.21 61.91 2k1m n SER 24 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 2k1m s PRO 25 N -2.42 4.41 -0.06 -1.46 0.04 -1.26 -4.66 135.00 129.59 2k1m s PRO 25 Ca 0.64 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.74 2k1m s PRO 25 Cb -0.47 -3.17 0.02 0.00 0.04 0.00 0.00 34.50 30.92 2k1m s PRO 25 CO 0.55 -0.18 -0.04 0.00 0.04 0.00 0.00 177.00 177.37 2k1m s ALA 26 N -0.30 0.81 0.02 8.56 0.00 -0.41 -4.94 121.76 125.51 2k1m s ALA 26 Ca 0.53 -0.17 0.06 0.00 0.00 0.00 0.00 51.96 52.38 2k1m s ALA 26 Cb -0.36 -0.58 -0.02 0.00 0.00 0.00 0.00 23.12 22.15 2k1m s ALA 26 CO 0.41 -0.18 -0.17 0.54 0.00 0.00 0.00 175.76 176.37 2k1m s VAL 27 N 1.29 1.32 -0.08 0.00 0.11 -1.26 -0.34 120.40 121.44 2k1m s VAL 27 Ca -0.05 -0.91 0.04 0.00 -2.93 0.00 0.00 61.98 58.13 2k1m s VAL 27 Cb -0.14 -1.14 -0.01 0.00 -1.53 0.00 0.00 36.38 33.56 2k1m s VAL 27 CO -0.02 0.21 -0.20 -0.36 -3.33 0.00 0.00 175.10 171.39 2k1m s PHE 28 N -0.63 2.59 -0.30 1.54 0.40 -0.42 -4.96 117.98 116.19 2k1m s PHE 28 Ca 0.05 -0.68 -0.10 0.00 -0.60 0.00 0.00 56.93 55.59 2k1m s PHE 28 Cb -0.07 -1.68 -0.02 0.00 0.51 0.00 0.00 43.02 41.75 2k1m s PHE 28 CO 0.01 -0.20 0.17 -2.00 0.70 0.00 0.00 175.22 173.90 2k1m s GLU 29 N -0.03 3.54 -0.11 0.44 2.12 -1.26 -1.12 118.70 122.27 2k1m s GLU 29 Ca -0.06 -0.59 -0.01 0.00 0.36 0.00 0.00 54.97 54.67 2k1m s GLU 29 Cb -0.15 -3.61 0.03 0.00 0.26 0.00 0.00 34.13 30.66 2k1m s GLU 29 CO 0.05 -0.35 -0.04 0.00 -0.54 0.00 0.00 175.26 174.38 2k1m s ALA 30 N 1.67 1.16 -0.13 6.30 0.00 0.41 -3.48 121.76 127.69 2k1m s ALA 30 Ca 0.06 -0.49 -0.04 0.00 0.00 0.00 0.00 51.96 51.49 2k1m s ALA 30 Cb -0.17 -0.92 -0.03 0.00 0.00 0.00 0.00 23.12 22.00 2k1m s ALA 30 CO 0.08 -0.53 0.02 -2.00 0.00 0.00 0.00 175.76 173.33 2k1m s GLU 31 N 1.78 3.45 0.32 0.00 2.12 0.20 -0.01 118.70 126.55 2k1m s GLU 31 Ca 0.04 -0.39 -0.02 0.00 0.36 0.00 0.00 54.97 54.95 2k1m s GLU 31 Cb -0.13 -2.97 -0.04 0.00 0.26 0.00 0.00 34.13 31.25 2k1m s GLU 31 CO -0.07 0.49 0.56 0.95 -0.54 0.00 0.00 175.26 176.64 2k1m s THR 32 N -0.27 5.06 -2.23 -1.70 -4.23 -0.45 -0.11 115.64 111.71 2k1m s THR 32 Ca 0.07 -0.17 0.24 0.00 -1.18 0.00 0.00 61.69 60.64 2k1m s THR 32 Cb -0.12 -3.79 0.56 0.00 1.34 0.00 0.00 72.50 70.48 2k1m s THR 32 CO 0.02 -0.44 1.73 1.21 -0.54 0.00 0.00 174.62 176.59 2k1m n GLU 33 N -1.34 1.44 -4.35 3.99 0.00 -0.45 -3.98 120.64 115.95 2k1m n GLU 33 Ca -0.03 -0.66 -0.19 0.00 0.00 0.00 0.00 57.16 56.28 2k1m n GLU 33 Cb 0.55 -1.41 -0.15 0.00 0.00 0.00 0.00 31.44 30.43 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.13 177.63 2k1m s ARG 34 N -1.92 0.77 0.54 5.31 3.52 -1.26 -4.97 118.95 120.94 2k1m s ARG 34 Ca 0.35 -0.30 -0.08 0.00 -0.13 0.00 0.00 55.73 55.57 2k1m s ARG 34 Cb 0.18 -0.74 -0.04 0.00 -1.56 0.00 0.00 34.95 32.79 2k1m s ARG 34 CO 0.28 0.15 0.89 0.00 -0.81 0.00 0.00 175.30 175.82 2k1m s ALA 35 N -0.04 3.26 -2.08 6.12 0.00 -1.26 -3.88 121.76 123.88 2k1m s ALA 35 Ca 0.01 -0.29 0.00 0.00 0.00 0.00 0.00 51.96 51.68 2k1m s ALA 35 Cb -0.05 -2.82 0.00 0.00 0.00 0.00 0.00 23.12 20.25 2k1m s ALA 35 CO -0.00 -0.47 0.00 0.41 0.00 0.00 0.00 175.76 175.70 2k1m n GLY 36 N -2.38 1.82 3.89 0.00 0.00 -1.26 -4.95 105.19 102.31 2k1m n GLY 36 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 2k1m n GLY 36 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2k1m s VAL 37 N -2.67 4.99 -0.33 1.61 0.11 -1.25 -5.07 120.40 117.78 2k1m s VAL 37 Ca 0.00 0.21 -0.12 0.00 -2.93 0.00 0.00 61.98 59.15 2k1m s VAL 37 Cb 0.00 -3.69 -0.02 0.00 -1.53 0.00 0.00 36.38 31.14 2k1m s VAL 37 CO 0.00 -0.25 0.21 -0.54 -3.33 0.00 0.00 175.10 171.20 2k1m s LYS 38 N -3.31 3.48 -0.44 1.54 1.02 -1.26 -5.03 119.74 115.73 2k1m s LYS 38 Ca 0.45 -0.64 -0.15 0.00 0.02 0.00 0.00 55.97 55.65 2k1m s LYS 38 Cb -0.11 -3.73 0.05 0.00 -0.52 0.00 0.00 37.83 33.52 2k1m s LYS 38 CO 0.27 -0.42 0.34 0.08 -0.92 0.00 0.00 175.35 174.70 2k1m s VAL 39 N 1.69 5.13 0.10 3.17 1.01 -1.26 -3.82 120.40 126.42 2k1m s VAL 39 Ca 0.06 -0.93 -0.21 0.00 0.00 0.00 0.00 61.98 60.90 2k1m s VAL 39 Cb -0.17 -3.98 -0.07 0.00 0.00 0.00 0.00 36.38 32.16 2k1m s VAL 39 CO 0.09 -0.45 0.62 0.00 0.00 0.00 0.00 175.10 175.36 2k1m s ARG 40 N 1.63 4.29 0.22 2.72 1.04 0.89 -4.94 118.95 124.80 2k1m s ARG 40 Ca 0.04 0.84 0.09 0.00 -1.04 0.00 0.00 55.73 55.66 2k1m s ARG 40 Cb -0.22 -3.23 -0.04 0.00 -2.04 0.00 0.00 34.95 29.42 2k1m s ARG 40 CO 0.08 0.62 -0.07 -1.58 -0.04 0.00 0.00 175.30 174.30 2k1m s TRP 41 N -1.14 2.63 -0.04 5.89 0.52 -1.25 -0.81 118.94 124.74 2k1m s TRP 41 Ca 0.31 -0.23 -0.21 0.00 0.02 0.00 0.00 56.10 55.99 2k1m s TRP 41 Cb -0.20 -1.24 0.04 0.00 -1.15 0.00 0.00 33.47 30.92 2k1m s TRP 41 CO 0.21 0.56 0.46 -1.14 0.02 0.00 0.00 176.95 177.06 2k1m s GLN 42 N -3.16 0.80 -0.30 4.98 0.74 0.10 -0.07 119.66 122.75 2k1m s GLN 42 Ca 0.27 0.05 0.02 0.00 0.05 0.00 0.00 55.36 55.75 2k1m s GLN 42 Cb -0.08 0.37 0.09 0.00 1.10 0.00 0.00 33.01 34.49 2k1m s GLN 42 CO 0.17 -0.22 0.02 0.50 -0.55 0.00 0.00 175.29 175.20 2k1m s ARG 43 N -1.13 1.40 3.61 1.67 3.00 -0.25 -1.23 118.95 126.02 2k1m s ARG 43 Ca -0.11 -1.38 0.00 0.00 -1.00 0.00 0.00 55.73 53.23 2k1m s ARG 43 Cb -0.03 -2.71 0.00 0.00 0.00 0.00 0.00 34.95 32.21 2k1m s ARG 43 CO 0.06 -0.82 0.00 0.41 0.00 0.00 0.00 175.30 174.95 2k1m n GLY 44 N 4.53 0.46 0.00 8.12 0.00 -0.83 -1.32 105.19 116.16 2k1m n GLY 44 Ca -0.04 0.59 0.04 0.00 0.00 0.00 0.00 46.02 46.61 2k1m n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1m n GLY 45 N 0.00 -0.25 3.43 -0.02 0.00 -1.26 -4.93 105.19 102.16 2k1m n GLY 45 Ca 0.00 -0.22 -0.40 0.00 0.00 0.00 0.00 46.02 45.41 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2k1m s SER 46 N -2.70 5.70 0.90 1.61 0.15 -0.43 -5.08 113.70 113.85 2k1m s SER 46 Ca -0.02 -0.67 -0.12 0.00 0.70 0.00 0.00 55.95 55.85 2k1m s SER 46 Cb 0.06 -2.04 0.08 0.00 -1.71 0.00 0.00 66.02 62.41 2k1m s SER 46 CO 0.36 -0.27 0.81 -0.67 1.20 0.00 0.00 173.24 174.67 2k1m n ASP 47 N 5.01 -0.68 -4.50 5.45 2.03 -1.26 -1.09 116.55 121.51 2k1m n ASP 47 Ca -0.13 0.42 -0.31 0.00 0.52 0.00 0.00 54.79 55.29 2k1m n ASP 47 Cb 0.48 -1.35 -0.12 0.00 -0.72 0.00 0.00 41.12 39.41 2k1m n ASP 47 CO 0.00 0.00 0.00 -0.63 -1.92 0.00 0.00 177.20 174.65 2k1m s ILE 48 N -2.42 3.05 0.18 5.18 1.01 0.90 -4.62 121.20 124.48 2k1m s ILE 48 Ca 0.64 -1.14 -0.23 0.00 0.00 0.00 0.00 60.65 59.91 2k1m s ILE 48 Cb -0.24 -2.32 0.06 0.00 0.01 0.00 0.00 42.46 39.96 2k1m s ILE 48 CO 0.61 0.30 0.69 -0.44 0.00 0.00 0.00 174.94 176.10 2k1m s SER 49 N -1.60 -0.42 -0.78 3.58 0.01 -1.26 -3.94 113.70 109.28 2k1m s SER 49 Ca 0.16 -0.23 -0.26 0.00 1.31 0.00 0.00 55.95 56.94 2k1m s SER 49 Cb -0.11 0.61 -0.09 0.00 0.21 0.00 0.00 66.02 66.64 2k1m s SER 49 CO 0.07 -1.05 2.23 0.00 0.41 0.00 0.00 173.24 174.90 2k1m s ALA 50 N -3.71 1.19 0.27 1.44 0.00 -1.26 -4.45 121.76 115.25 2k1m s ALA 50 Ca 0.05 -0.92 -0.19 0.00 0.00 0.00 0.00 51.96 50.90 2k1m s ALA 50 Cb -0.03 -4.53 0.07 0.00 0.00 0.00 0.00 23.12 18.63 2k1m s ALA 50 CO -0.05 -5.28 0.92 -1.54 0.00 0.00 0.00 175.76 169.80 2k1m s SER 51 N 9.94 -0.01 0.52 0.00 1.04 -1.26 -4.92 113.70 119.01 2k1m s SER 51 Ca 0.84 -0.86 -0.20 0.00 0.48 0.00 0.00 55.95 56.21 2k1m s SER 51 Cb -0.11 0.66 -0.09 0.00 0.10 0.00 0.00 66.02 66.57 2k1m s SER 51 CO 0.08 -1.30 0.63 -3.20 0.98 0.00 0.00 173.24 170.43 2k1m n ASN 52 N -1.25 -0.53 0.00 7.02 2.85 -1.26 -1.01 115.26 121.08 2k1m n ASN 52 Ca -0.05 0.82 0.00 0.00 -0.11 0.00 0.00 54.58 55.24 2k1m n ASN 52 Cb 0.60 -1.20 0.00 0.00 1.24 0.00 0.00 39.78 40.41 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 2k1m n LYS 53 N 0.04 0.00 -3.70 1.20 4.81 -1.26 -4.92 118.16 114.33 2k1m n LYS 53 Ca 0.11 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.44 2k1m n LYS 53 Cb 0.44 -2.38 -0.01 0.00 0.02 0.00 0.00 35.03 33.10 2k1m n LYS 53 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2k1m n TYR 54 N -2.00 -1.69 -3.39 5.64 4.01 -0.18 -4.43 117.16 115.11 2k1m n TYR 54 Ca 0.00 -2.01 0.02 0.00 -0.16 0.00 0.00 57.90 55.75 2k1m n TYR 54 Cb 0.00 0.63 -0.03 0.00 -0.31 0.00 0.00 39.34 39.63 2k1m n TYR 54 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 2k1m s GLY 55 N -2.97 -0.52 -0.19 2.72 0.00 -0.67 -4.16 107.32 101.53 2k1m s GLY 55 Ca 0.23 2.59 -0.10 0.00 0.00 0.00 0.00 44.72 47.43 2k1m s GLY 55 CO 0.16 3.29 0.13 1.08 0.00 0.00 0.00 173.10 177.76 2k1m s LEU 56 N 2.73 4.21 -0.27 0.66 2.01 -1.26 -0.36 118.68 126.40 2k1m s LEU 56 Ca 0.01 0.25 -0.01 0.00 0.01 0.00 0.00 54.13 54.39 2k1m s LEU 56 Cb -0.10 -2.08 0.08 0.00 0.01 0.00 0.00 46.19 44.10 2k1m s LEU 56 CO -0.18 0.20 0.06 0.00 1.01 0.00 0.00 176.35 177.45 2k1m s ALA 57 N 0.22 1.44 -0.04 4.21 0.00 -0.10 -4.92 121.76 122.58 2k1m s ALA 57 Ca 0.09 -1.38 0.01 0.00 0.00 0.00 0.00 51.96 50.68 2k1m s ALA 57 Cb -0.11 -1.48 -0.03 0.00 0.00 0.00 0.00 23.12 21.49 2k1m s ALA 57 CO -0.01 -1.48 -0.04 -0.08 0.00 0.00 0.00 175.76 174.14 2k1m s THR 58 N 1.66 3.90 -0.46 0.00 -1.32 -1.26 -0.37 115.64 117.79 2k1m s THR 58 Ca 0.05 -0.53 0.04 0.00 -1.21 0.00 0.00 61.69 60.05 2k1m s THR 58 Cb -0.17 -2.66 0.17 0.00 -1.51 0.00 0.00 72.50 68.34 2k1m s THR 58 CO -0.19 0.51 0.38 -0.62 -2.21 0.00 0.00 174.62 172.49 2k1m n GLU 59 N 1.88 0.49 0.00 7.08 4.71 -0.19 -5.00 120.64 129.61 2k1m n GLU 59 Ca -0.17 -3.39 0.00 0.00 -0.01 0.00 0.00 57.16 53.59 2k1m n GLU 59 Cb 0.53 -1.75 0.00 0.00 -1.01 0.00 0.00 31.44 29.21 2k1m n GLU 59 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2k1m n GLY 60 N 2.61 1.78 0.01 0.62 0.00 -1.26 -2.73 105.19 106.22 2k1m n GLY 60 Ca 0.28 -0.05 0.09 0.00 0.00 0.00 0.00 46.02 46.34 2k1m n GLY 60 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2k1m n THR 61 N 0.00 0.00 -3.38 2.61 -1.04 -1.26 -4.24 114.28 106.97 2k1m n THR 61 Ca 0.00 -0.30 -0.41 0.00 -2.04 0.00 0.00 64.05 61.30 2k1m n THR 61 Cb 0.00 0.40 -0.09 0.00 -1.82 0.00 0.00 70.33 68.82 2k1m n THR 61 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 2k1m s ARG 62 N -3.05 3.44 0.07 -2.82 0.52 -1.10 -1.34 118.95 114.66 2k1m s ARG 62 Ca -0.02 -0.50 0.01 0.00 -0.52 0.00 0.00 55.73 54.69 2k1m s ARG 62 Cb 0.12 -3.85 -0.04 0.00 0.52 0.00 0.00 34.95 31.71 2k1m s ARG 62 CO 0.74 -0.61 0.20 -1.01 0.02 0.00 0.00 175.30 174.64 2k1m s HIS 63 N 2.05 3.47 -0.09 -0.53 3.76 0.98 -1.02 115.29 123.92 2k1m s HIS 63 Ca 0.12 0.21 -0.04 0.00 -0.15 0.00 0.00 55.06 55.21 2k1m s HIS 63 Cb -0.17 -1.73 0.05 0.00 1.11 0.00 0.00 32.58 31.84 2k1m s HIS 63 CO 0.12 0.57 0.18 0.99 -0.85 0.00 0.00 174.74 175.75 2k1m s THR 64 N -1.52 -0.23 -0.38 1.30 2.01 0.51 -0.45 115.64 116.88 2k1m s THR 64 Ca 0.34 0.30 -0.15 0.00 0.31 0.00 0.00 61.69 62.49 2k1m s THR 64 Cb -0.13 -0.31 0.01 0.00 0.01 0.00 0.00 72.50 72.08 2k1m s THR 64 CO 0.27 0.12 0.30 -0.22 -0.69 0.00 0.00 174.62 174.41 2k1m s LEU 65 N 2.03 4.84 -0.23 4.42 2.96 -0.28 -0.92 118.68 131.50 2k1m s LEU 65 Ca -0.00 -0.67 -0.15 0.00 -0.22 0.00 0.00 54.13 53.10 2k1m s LEU 65 Cb -0.12 -2.20 -0.04 0.00 0.50 0.00 0.00 46.19 44.34 2k1m s LEU 65 CO -0.06 -0.39 0.35 -0.89 -1.32 0.00 0.00 176.35 174.03 2k1m s THR 66 N 1.78 5.22 -0.32 3.68 2.01 0.51 -1.31 115.64 127.22 2k1m s THR 66 Ca 0.07 0.56 -0.01 0.00 0.31 0.00 0.00 61.69 62.62 2k1m s THR 66 Cb -0.18 -3.68 0.10 0.00 0.01 0.00 0.00 72.50 68.76 2k1m s THR 66 CO 0.11 0.24 0.11 -0.69 -0.69 0.00 0.00 174.62 173.69 2k1m s VAL 67 N 1.53 0.89 -0.14 3.82 1.01 0.54 -1.67 120.40 126.38 2k1m s VAL 67 Ca 0.15 -1.46 0.20 0.00 0.00 0.00 0.00 61.98 60.87 2k1m s VAL 67 Cb -0.15 -1.67 -0.15 0.00 0.00 0.00 0.00 36.38 34.40 2k1m s VAL 67 CO 0.08 -0.69 0.74 0.54 0.00 0.00 0.00 175.10 175.76 2k1m n ARG 68 N 4.77 0.63 0.00 2.72 3.00 -1.26 -1.28 116.66 125.24 2k1m n ARG 68 Ca -0.01 0.07 0.11 0.00 -0.01 0.00 0.00 57.85 58.00 2k1m n ARG 68 Cb 0.42 -1.72 0.55 0.00 0.00 0.00 0.00 32.46 31.71 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 2k1m n GLU 69 N -2.65 0.33 -1.61 5.56 4.07 -1.26 -4.58 120.64 120.50 2k1m n GLU 69 Ca -0.07 0.08 -0.49 0.00 -0.06 0.00 0.00 57.16 56.61 2k1m n GLU 69 Cb 0.71 -1.50 -0.04 0.00 -0.06 0.00 0.00 31.44 30.55 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 -0.06 0.00 0.00 177.13 178.62 2k1m n VAL 70 N -1.27 0.53 -3.19 6.31 3.14 -1.25 -4.84 118.33 117.76 2k1m n VAL 70 Ca 0.11 -0.13 0.00 0.00 -2.96 0.00 0.00 64.34 61.35 2k1m n VAL 70 Cb 0.17 -1.02 0.00 0.00 -1.06 0.00 0.00 33.84 31.92 2k1m n VAL 70 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2k1m n GLY 71 N 2.36 5.06 0.22 7.55 0.00 -1.26 -1.50 105.19 117.62 2k1m n GLY 71 Ca 0.16 -1.49 0.15 0.00 0.00 0.00 0.00 46.02 44.84 2k1m n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m h PRO 72 N 0.00 0.00 0.00 1.61 0.13 -1.92 -2.42 132.00 129.40 2k1m h PRO 72 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2k1m h PRO 72 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2k1m h PRO 72 CO 0.00 0.00 -0.64 0.00 -0.23 0.00 0.00 178.00 177.13 2k1m n ALA 73 N -1.97 3.58 0.31 -0.56 0.00 -1.26 -3.85 120.51 116.76 2k1m n ALA 73 Ca 0.01 -0.37 0.15 0.00 0.00 0.00 0.00 53.44 53.23 2k1m n ALA 73 Cb 0.27 -1.07 0.54 0.00 0.00 0.00 0.00 19.45 19.19 2k1m n ALA 73 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 2k1m h ASP 74 N 0.00 0.00 -1.02 0.00 5.19 -1.82 -3.43 116.42 115.34 2k1m h ASP 74 Ca 0.00 0.00 -0.53 0.00 -0.62 0.00 0.00 57.03 55.88 2k1m h ASP 74 Cb 0.56 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.04 2k1m h ASP 74 CO 0.00 0.00 1.61 0.00 -3.12 0.00 0.00 179.24 177.73 2k1m n GLN 75 N -2.90 0.78 0.00 3.56 10.64 -1.25 -4.64 117.38 123.57 2k1m n GLN 75 Ca 0.02 0.09 0.00 0.00 -1.83 0.00 0.00 57.00 55.27 2k1m n GLN 75 Cb 0.34 -2.63 0.00 0.00 -0.86 0.00 0.00 30.24 27.09 2k1m n GLN 75 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 2k1m n GLY 76 N 6.29 2.28 2.93 2.61 0.00 -1.25 -5.07 105.19 112.97 2k1m n GLY 76 Ca 0.46 0.11 -0.25 0.00 0.00 0.00 0.00 46.02 46.34 2k1m n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2k1m s SER 77 N 2.00 1.84 -0.11 1.61 1.04 -1.26 -3.79 113.70 115.04 2k1m s SER 77 Ca 0.00 -0.26 -0.17 0.00 0.48 0.00 0.00 55.95 56.00 2k1m s SER 77 Cb 0.00 -0.76 -0.05 0.00 0.10 0.00 0.00 66.02 65.32 2k1m s SER 77 CO 0.00 -0.06 0.43 -0.31 0.98 0.00 0.00 173.24 174.27 2k1m s TYR 78 N 1.27 3.54 -0.02 5.02 2.02 0.98 -1.97 117.35 128.21 2k1m s TYR 78 Ca -0.04 0.85 0.07 0.00 -0.37 0.00 0.00 57.07 57.58 2k1m s TYR 78 Cb -0.14 -2.46 -0.02 0.00 -0.40 0.00 0.00 41.96 38.94 2k1m s TYR 78 CO -0.03 0.27 -0.23 0.00 -1.57 0.00 0.00 175.55 173.99 2k1m s ALA 79 N 0.29 1.89 -0.11 3.71 0.00 -0.36 -0.74 121.76 126.43 2k1m s ALA 79 Ca 0.24 -0.98 -0.06 0.00 0.00 0.00 0.00 51.96 51.16 2k1m s ALA 79 Cb -0.15 -0.48 0.05 0.00 0.00 0.00 0.00 23.12 22.54 2k1m s ALA 79 CO 0.10 0.46 0.27 0.54 0.00 0.00 0.00 175.76 177.13 2k1m s VAL 80 N -0.54 -0.04 0.05 0.00 0.11 0.62 0.01 120.40 120.61 2k1m s VAL 80 Ca 0.09 0.14 0.08 0.00 -2.93 0.00 0.00 61.98 59.36 2k1m s VAL 80 Cb -0.09 -0.41 -0.03 0.00 -1.53 0.00 0.00 36.38 34.32 2k1m s VAL 80 CO -0.01 0.06 -0.23 -0.63 -3.33 0.00 0.00 175.10 170.96 2k1m s ILE 81 N 1.30 1.83 -0.50 7.04 1.09 0.01 -0.10 121.20 131.87 2k1m s ILE 81 Ca -0.09 -1.28 0.05 0.00 -1.10 0.00 0.00 60.65 58.23 2k1m s ILE 81 Cb -0.10 -1.58 0.19 0.00 -1.06 0.00 0.00 42.46 39.91 2k1m s ILE 81 CO -0.09 0.25 0.46 0.00 -0.10 0.00 0.00 174.94 175.45 2k1m n ALA 82 N 1.78 3.04 0.00 9.38 0.00 -0.50 -0.08 120.51 134.14 2k1m n ALA 82 Ca -0.17 -3.69 0.00 0.00 0.00 0.00 0.00 53.44 49.58 2k1m n ALA 82 Cb 0.53 -0.85 0.00 0.00 0.00 0.00 0.00 19.45 19.13 2k1m n ALA 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 83 N 2.13 2.21 0.38 0.00 0.00 -1.25 -3.73 105.19 104.92 2k1m n GLY 83 Ca 0.26 -0.08 -0.18 0.00 0.00 0.00 0.00 46.02 46.02 2k1m n GLY 83 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2k1m n SER 84 N 5.64 1.47 -4.77 1.61 3.41 -1.26 -5.00 113.62 114.74 2k1m n SER 84 Ca 0.00 0.25 -0.40 0.00 -0.26 0.00 0.00 58.87 58.46 2k1m n SER 84 Cb 0.00 -0.60 -0.01 0.00 -0.26 0.00 0.00 64.21 63.34 2k1m n SER 84 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 2k1m s SER 85 N -6.61 6.46 -0.20 4.04 0.15 -1.24 -5.02 113.70 111.28 2k1m s SER 85 Ca -0.26 2.67 -0.01 0.00 0.70 0.00 0.00 55.95 59.05 2k1m s SER 85 Cb 0.09 -2.64 0.05 0.00 -1.71 0.00 0.00 66.02 61.81 2k1m s SER 85 CO 0.34 -0.75 -0.03 -0.75 1.20 0.00 0.00 173.24 173.26 2k1m s LYS 86 N -2.10 1.30 -0.03 5.44 2.36 -1.26 -1.41 119.74 124.04 2k1m s LYS 86 Ca 0.54 -0.67 -0.00 0.00 -2.55 0.00 0.00 55.97 53.28 2k1m s LYS 86 Cb -0.39 -2.26 -0.04 0.00 -1.05 0.00 0.00 37.83 34.10 2k1m s LYS 86 CO 0.50 -0.55 0.04 0.08 1.55 0.00 0.00 175.35 176.97 2k1m s VAL 87 N 1.60 4.50 -0.02 4.02 1.01 0.86 -4.99 120.40 127.38 2k1m s VAL 87 Ca -0.02 -0.40 0.00 0.00 0.00 0.00 0.00 61.98 61.55 2k1m s VAL 87 Cb -0.17 -3.00 0.03 0.00 0.00 0.00 0.00 36.38 33.24 2k1m s VAL 87 CO -0.07 0.43 0.02 -0.75 0.00 0.00 0.00 175.10 174.72 2k1m s LYS 88 N -1.46 0.10 0.14 2.72 2.20 -1.26 -0.27 119.74 121.91 2k1m s LYS 88 Ca 0.19 0.14 0.06 0.00 -0.36 0.00 0.00 55.97 56.00 2k1m s LYS 88 Cb -0.12 -0.35 -0.04 0.00 -1.51 0.00 0.00 37.83 35.82 2k1m s LYS 88 CO 0.10 -0.16 -0.13 -0.59 -0.36 0.00 0.00 175.35 174.21 2k1m s PHE 89 N 1.05 1.43 -0.00 4.03 -0.71 0.08 -5.00 117.98 118.86 2k1m s PHE 89 Ca -0.09 -0.61 -0.06 0.00 -1.04 0.00 0.00 56.93 55.13 2k1m s PHE 89 Cb -0.13 -0.73 -0.05 0.00 -1.21 0.00 0.00 43.02 40.91 2k1m s PHE 89 CO -0.02 0.17 0.25 0.34 -1.34 0.00 0.00 175.22 174.62 2k1m s ASP 90 N -2.79 6.48 -0.36 1.98 2.15 -1.26 -0.01 116.67 122.86 2k1m s ASP 90 Ca 0.13 0.54 -0.01 0.00 0.43 0.00 0.00 52.55 53.64 2k1m s ASP 90 Cb -0.02 -2.08 0.09 0.00 -0.30 0.00 0.00 42.92 40.60 2k1m s ASP 90 CO 0.03 0.27 0.11 -0.22 -0.17 0.00 0.00 175.17 175.19 2k1m s LEU 91 N -1.69 4.71 -0.19 -1.34 0.20 -1.25 -3.59 118.68 115.53 2k1m s LEU 91 Ca 0.26 -1.78 -0.23 0.00 0.69 0.00 0.00 54.13 53.07 2k1m s LEU 91 Cb -0.13 -1.76 -0.02 0.00 -0.43 0.00 0.00 46.19 43.85 2k1m s LEU 91 CO 0.15 -0.42 0.72 -0.54 -0.29 0.00 0.00 176.35 175.97 2k1m s LYS 92 N 1.15 4.24 -0.01 1.98 3.01 -1.11 -3.89 119.74 125.10 2k1m s LYS 92 Ca 0.04 0.78 -0.16 0.00 -1.01 0.00 0.00 55.97 55.62 2k1m s LYS 92 Cb -0.21 -3.58 -0.06 0.00 -1.01 0.00 0.00 37.83 32.97 2k1m s LYS 92 CO -0.04 -0.29 0.45 0.08 0.51 0.00 0.00 175.35 176.06 2k1m s VAL 93 N 2.07 5.00 0.14 3.17 1.01 -1.26 -2.75 120.40 127.78 2k1m s VAL 93 Ca 0.32 0.94 -0.02 0.00 0.00 0.00 0.00 61.98 63.22 2k1m s VAL 93 Cb -0.16 -3.77 -0.05 0.00 0.00 0.00 0.00 36.38 32.40 2k1m s VAL 93 CO 0.11 0.53 0.33 -0.63 0.00 0.00 0.00 175.10 175.44 2k1m s ILE 94 N -0.76 5.24 -0.24 2.22 1.01 -0.42 -4.92 121.20 123.32 2k1m s ILE 94 Ca 0.25 -0.22 0.02 0.00 0.00 0.00 0.00 60.65 60.70 2k1m s ILE 94 Cb -0.17 -3.66 0.02 0.00 0.01 0.00 0.00 42.46 38.66 2k1m s ILE 94 CO 0.14 -0.00 0.56 -0.62 0.00 0.00 0.00 174.94 175.02