#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr4 s SER 2 N 0.00 -0.59 -0.22 1.61 1.04 -1.26 -5.08 113.70 109.21 2cr4 s SER 2 Ca 0.00 0.27 -0.18 0.00 0.48 0.00 0.00 55.95 56.52 2cr4 s SER 2 Cb 0.00 0.57 -0.18 0.00 0.10 0.00 0.00 66.02 66.51 2cr4 s SER 2 CO 0.00 -0.82 0.10 -1.20 0.98 0.00 0.00 173.24 172.29 2cr4 n SER 3 N 0.13 1.91 0.00 7.02 7.64 -1.26 -5.09 113.62 123.97 2cr4 n SER 3 Ca -0.18 0.37 0.00 0.00 1.01 0.00 0.00 58.87 60.07 2cr4 n SER 3 Cb 0.62 -0.91 0.00 0.00 -1.01 0.00 0.00 64.21 62.91 2cr4 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr4 n GLY 4 N 1.47 0.88 3.65 0.23 0.00 -1.26 -4.97 105.19 105.19 2cr4 n GLY 4 Ca -0.37 -1.67 -0.57 0.00 0.00 0.00 0.00 46.02 43.41 2cr4 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2cr4 n SER 5 N 0.00 1.77 -4.86 1.61 7.64 -1.26 -4.93 113.62 113.58 2cr4 n SER 5 Ca 0.00 1.11 -0.37 0.00 1.01 0.00 0.00 58.87 60.62 2cr4 n SER 5 Cb 0.00 -1.11 -0.06 0.00 -1.01 0.00 0.00 64.21 62.02 2cr4 n SER 5 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 2cr4 s SER 6 N 2.02 6.32 0.00 6.43 0.01 -1.26 -5.00 113.70 122.21 2cr4 s SER 6 Ca 0.93 0.44 0.00 0.00 1.31 0.00 0.00 55.95 58.63 2cr4 s SER 6 Cb -1.09 -2.04 0.00 0.00 0.21 0.00 0.00 66.02 63.10 2cr4 s SER 6 CO 0.59 0.40 0.00 0.61 0.41 0.00 0.00 173.24 175.25 2cr4 n GLY 7 N 2.07 0.18 2.73 3.44 0.00 -1.26 -5.05 105.19 107.31 2cr4 n GLY 7 Ca -0.20 -2.30 -0.19 0.00 0.00 0.00 0.00 46.02 43.33 2cr4 n GLY 7 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2cr4 s GLU 8 N 0.00 0.14 -0.79 1.61 8.01 -1.26 -5.06 118.70 121.35 2cr4 s GLU 8 Ca 0.00 0.24 0.02 0.00 0.01 0.00 0.00 54.97 55.24 2cr4 s GLU 8 Cb 0.00 -0.57 0.33 0.00 -4.31 0.00 0.00 34.13 29.58 2cr4 s GLU 8 CO 0.00 -0.27 1.36 -0.25 0.01 0.00 0.00 175.26 176.11 2cr4 n ASP 9 N 4.91 5.83 -4.55 -0.19 9.92 -1.26 -5.01 116.55 126.20 2cr4 n ASP 9 Ca -0.11 -3.68 -0.43 0.00 -0.53 0.00 0.00 54.79 50.04 2cr4 n ASP 9 Cb 0.50 -0.85 -0.06 0.00 -0.64 0.00 0.00 41.12 40.07 2cr4 n ASP 9 CO 0.00 0.00 0.00 -0.31 0.13 0.00 0.00 177.20 177.02 2cr4 s TYR 10 N -3.85 3.06 -0.52 1.24 1.51 -1.26 -4.86 117.35 112.66 2cr4 s TYR 10 Ca 0.44 0.19 0.05 0.00 -1.01 0.00 0.00 57.07 56.75 2cr4 s TYR 10 Cb 0.23 -3.44 0.10 0.00 -0.11 0.00 0.00 41.96 38.74 2cr4 s TYR 10 CO -0.13 -0.85 0.91 -0.85 -1.11 0.00 0.00 175.55 173.52 2cr4 n GLU 11 N 6.42 1.48 -0.80 -0.62 0.00 -1.26 -4.56 120.64 121.29 2cr4 n GLU 11 Ca 0.01 -1.32 -0.04 0.00 0.00 0.00 0.00 57.16 55.80 2cr4 n GLU 11 Cb 0.48 -1.11 0.20 0.00 0.00 0.00 0.00 31.44 31.01 2cr4 n GLU 11 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.13 177.49 2cr4 n LYS 12 N 0.11 1.82 -4.41 3.44 2.85 -1.26 -5.00 118.16 115.71 2cr4 n LYS 12 Ca 0.04 -3.20 -0.32 0.00 -1.05 0.00 0.00 58.31 53.78 2cr4 n LYS 12 Cb 0.24 -1.81 -0.10 0.00 -0.65 0.00 0.00 35.03 32.71 2cr4 n LYS 12 CO 0.00 0.00 0.00 0.14 -0.05 0.00 0.00 177.40 177.49 2cr4 s VAL 13 N -3.25 3.82 -0.02 0.58 -7.23 -1.26 -5.05 120.40 107.99 2cr4 s VAL 13 Ca 0.44 -0.69 -0.25 0.00 -1.81 0.00 0.00 61.98 59.67 2cr4 s VAL 13 Cb 0.41 -2.67 -0.18 0.00 0.56 0.00 0.00 36.38 34.49 2cr4 s VAL 13 CO -0.01 0.40 1.16 1.55 -0.31 0.00 0.00 175.10 177.90 2cr4 h PRO 14 N 4.52 -0.15 -4.03 4.82 0.13 -1.98 -3.42 132.00 131.89 2cr4 h PRO 14 Ca -0.49 0.01 -0.60 0.00 -0.87 0.00 0.00 66.00 64.05 2cr4 h PRO 14 Cb 1.17 0.03 -0.39 0.00 0.13 0.00 0.00 31.00 31.94 2cr4 h PRO 14 CO 0.55 0.29 -0.76 -0.51 -0.23 0.00 0.00 178.00 177.34 2cr4 s LEU 15 N -9.23 2.77 0.79 1.56 2.01 -1.26 -4.85 118.68 110.46 2cr4 s LEU 15 Ca -0.15 -1.53 -0.11 0.00 0.01 0.00 0.00 54.13 52.35 2cr4 s LEU 15 Cb 0.01 -1.09 0.06 0.00 0.01 0.00 0.00 46.19 45.19 2cr4 s LEU 15 CO 0.59 -0.34 1.09 -2.16 1.01 0.00 0.00 176.35 176.54 2cr4 s PRO 16 N 1.42 2.15 -0.17 1.29 0.04 -1.26 -4.92 135.00 133.55 2cr4 s PRO 16 Ca 0.04 1.14 0.01 0.00 0.04 0.00 0.00 61.00 62.23 2cr4 s PRO 16 Cb -0.18 -1.89 0.20 0.00 0.04 0.00 0.00 34.50 32.67 2cr4 s PRO 16 CO -0.14 -1.71 1.54 0.09 0.04 0.00 0.00 177.00 176.81 2cr4 n ASN 17 N -3.56 4.19 -0.04 6.66 4.13 -1.26 -3.73 115.26 121.66 2cr4 n ASN 17 Ca 0.09 -2.64 -0.05 0.00 1.68 0.00 0.00 54.58 53.66 2cr4 n ASN 17 Cb 0.53 -0.77 -0.04 0.00 -1.54 0.00 0.00 39.78 37.97 2cr4 n ASN 17 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2cr4 n SER 18 N 0.19 3.45 -0.14 6.41 7.64 -1.26 -4.69 113.62 125.22 2cr4 n SER 18 Ca 0.20 -0.03 -0.10 0.00 1.01 0.00 0.00 58.87 59.96 2cr4 n SER 18 Cb 0.78 0.09 -0.01 0.00 -1.01 0.00 0.00 64.21 64.07 2cr4 n SER 18 CO 0.00 0.00 0.00 -0.37 -3.01 0.00 0.00 175.04 171.66 2cr4 h VAL 19 N 0.00 1.24 -1.76 0.44 -1.51 -1.59 -3.40 116.25 109.66 2cr4 h VAL 19 Ca -0.17 -0.84 -0.48 0.00 -1.23 0.00 0.00 66.70 63.99 2cr4 h VAL 19 Cb 1.29 0.99 -0.01 0.00 -2.13 0.00 0.00 31.29 31.43 2cr4 h VAL 19 CO -0.02 0.29 1.54 -0.36 -1.23 0.00 0.00 177.57 177.79 2cr4 s PHE 20 N -5.24 1.28 0.02 5.19 0.40 -1.25 -2.45 117.98 115.92 2cr4 s PHE 20 Ca -0.13 1.28 -0.05 0.00 -0.60 0.00 0.00 56.93 57.43 2cr4 s PHE 20 Cb 0.10 -3.76 -0.05 0.00 0.51 0.00 0.00 43.02 39.82 2cr4 s PHE 20 CO 0.78 -2.50 0.26 0.54 0.70 0.00 0.00 175.22 175.00 2cr4 s VAL 21 N 11.04 5.32 -0.30 -0.44 0.11 -0.68 -4.98 120.40 130.47 2cr4 s VAL 21 Ca 0.87 0.06 0.02 0.00 -2.93 0.00 0.00 61.98 60.00 2cr4 s VAL 21 Cb -0.16 -3.57 0.25 0.00 -1.53 0.00 0.00 36.38 31.37 2cr4 s VAL 21 CO 0.24 0.32 1.22 -3.20 -3.33 0.00 0.00 175.10 170.36 2cr4 n ASN 22 N 0.95 3.11 -4.47 3.54 2.85 -1.26 -4.00 115.26 115.98 2cr4 n ASN 22 Ca -0.10 -2.50 -0.38 0.00 -0.11 0.00 0.00 54.58 51.49 2cr4 n ASN 22 Cb 0.53 -0.61 -0.12 0.00 1.24 0.00 0.00 39.78 40.82 2cr4 n ASN 22 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 2cr4 s THR 23 N -1.27 4.69 -0.30 -0.44 -1.32 -1.26 -4.97 115.64 110.77 2cr4 s THR 23 Ca 0.20 -0.24 0.01 0.00 -1.21 0.00 0.00 61.69 60.44 2cr4 s THR 23 Cb 0.16 -3.31 0.31 0.00 -1.51 0.00 0.00 72.50 68.15 2cr4 s THR 23 CO 0.04 0.17 1.73 0.35 -2.21 0.00 0.00 174.62 174.70 2cr4 n THR 24 N 4.99 2.50 -4.40 5.08 -2.24 -1.26 -3.30 114.28 115.64 2cr4 n THR 24 Ca -0.14 -1.38 -0.22 0.00 -2.27 0.00 0.00 64.05 60.04 2cr4 n THR 24 Cb 0.50 -0.98 -0.09 0.00 -2.10 0.00 0.00 70.33 67.67 2cr4 n THR 24 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2cr4 s GLU 25 N -1.92 1.77 -0.13 -0.78 0.41 -1.26 -4.74 118.70 112.05 2cr4 s GLU 25 Ca 0.33 -2.05 -0.02 0.00 -0.41 0.00 0.00 54.97 52.82 2cr4 s GLU 25 Cb 0.27 -0.24 -0.07 0.00 -1.78 0.00 0.00 34.13 32.30 2cr4 s GLU 25 CO 0.03 -0.50 -0.14 -1.13 -0.49 0.00 0.00 175.26 173.03 2cr4 n SER 26 N -1.22 2.13 -0.34 -0.19 3.41 -1.26 -4.44 113.62 111.71 2cr4 n SER 26 Ca -0.01 0.03 0.04 0.00 -0.26 0.00 0.00 58.87 58.68 2cr4 n SER 26 Cb 0.64 -0.29 0.22 0.00 -0.26 0.00 0.00 64.21 64.52 2cr4 n SER 26 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2cr4 h GLU 28 N 1.08 -0.61 -0.51 0.00 4.81 -2.00 -2.43 114.58 114.93 2cr4 h GLU 28 Ca 0.42 0.04 0.10 0.00 -0.13 0.00 0.00 59.36 59.79 2cr4 h GLU 28 Cb 0.22 0.14 -0.10 0.00 0.63 0.00 0.00 28.75 29.64 2cr4 h GLU 28 CO -0.17 -0.41 -0.14 0.28 -0.73 0.00 0.00 179.01 177.85 2cr4 h VAL 29 N -0.64 0.47 -1.00 0.32 2.07 -1.69 0.10 116.25 115.88 2cr4 h VAL 29 Ca -0.06 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.61 2cr4 h VAL 29 Cb 0.50 0.47 -0.09 0.00 -1.52 0.00 0.00 31.29 30.66 2cr4 h VAL 29 CO 0.08 0.00 0.63 -0.08 0.02 0.00 0.00 177.57 178.22 2cr4 h GLU 30 N -0.01 0.89 -0.12 1.57 4.81 -1.31 -0.77 114.58 119.64 2cr4 h GLU 30 Ca 0.24 -0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.37 2cr4 h GLU 30 Cb 0.38 -0.20 -0.00 0.00 0.63 0.00 0.00 28.75 29.56 2cr4 h GLU 30 CO -0.53 0.59 -0.13 -0.09 -0.73 0.00 0.00 179.01 178.13 2cr4 h ARG 31 N 0.92 0.30 0.31 1.92 2.43 -0.42 -3.27 114.38 116.58 2cr4 h ARG 31 Ca 0.52 -0.16 0.00 0.00 -0.81 0.00 0.00 59.98 59.54 2cr4 h ARG 31 Cb 0.62 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.15 2cr4 h ARG 31 CO -0.30 0.71 -0.41 -0.07 -1.51 0.00 0.00 179.97 178.39 2cr4 h LEU 32 N -0.09 -1.14 -0.82 3.80 3.38 -0.05 -0.11 115.31 120.27 2cr4 h LEU 32 Ca 0.02 0.11 0.08 0.00 0.09 0.00 0.00 57.88 58.18 2cr4 h LEU 32 Cb 0.65 0.40 -0.10 0.00 0.09 0.00 0.00 40.66 41.70 2cr4 h LEU 32 CO 0.03 -0.53 -0.46 0.49 0.09 0.00 0.00 178.44 178.06 2cr4 n PHE 33 N -5.49 -0.30 -0.11 1.13 3.01 -0.38 0.14 117.46 115.47 2cr4 n PHE 33 Ca -0.09 1.02 -0.02 0.00 1.01 0.00 0.00 57.45 59.36 2cr4 n PHE 33 Cb 0.39 -0.60 0.21 0.00 -0.01 0.00 0.00 39.48 39.47 2cr4 n PHE 33 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 2cr4 h LYS 34 N 0.00 0.77 0.44 -1.08 1.57 -1.56 -2.98 116.57 113.73 2cr4 h LYS 34 Ca 0.15 -0.16 -0.02 0.00 -1.87 0.00 0.00 60.65 58.75 2cr4 h LYS 34 Cb 0.36 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.56 2cr4 h LYS 34 CO -0.78 0.71 -0.21 0.00 -0.57 0.00 0.00 179.45 178.61 2cr4 h ALA 35 N 1.37 -1.05 -0.48 3.86 0.00 0.32 -2.69 119.26 120.58 2cr4 h ALA 35 Ca 0.16 -0.13 0.14 0.00 0.00 0.00 0.00 54.91 55.08 2cr4 h ALA 35 Cb 0.31 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 2cr4 h ALA 35 CO 0.00 -1.00 0.83 0.00 0.00 0.00 0.00 179.25 179.08 2cr4 h THR 36 N -0.64 0.09 -3.51 0.00 1.03 -0.10 -3.40 112.91 106.38 2cr4 h THR 36 Ca -0.06 0.00 -0.52 0.00 -0.01 0.00 0.00 66.41 65.82 2cr4 h THR 36 Cb 0.45 0.28 0.01 0.00 -1.07 0.00 0.00 68.15 67.81 2cr4 h THR 36 CO 0.10 0.00 0.49 -0.44 -0.01 0.00 0.00 175.52 175.66 2cr4 s SER 37 N -3.98 7.22 0.15 0.00 0.01 -1.02 -4.92 113.70 111.16 2cr4 s SER 37 Ca -0.03 2.09 0.19 0.00 1.31 0.00 0.00 55.95 59.52 2cr4 s SER 37 Cb 0.10 -2.60 0.82 0.00 0.21 0.00 0.00 66.02 64.55 2cr4 s SER 37 CO 0.36 -0.27 1.60 -0.81 0.41 0.00 0.00 173.24 174.52 2cr4 n PRO 38 N 2.60 0.11 -0.09 12.44 -0.04 -1.26 -2.32 135.00 146.44 2cr4 n PRO 38 Ca 0.04 0.35 0.10 0.00 -0.04 0.00 0.00 63.50 63.95 2cr4 n PRO 38 Cb 0.46 -1.71 0.15 0.00 -0.04 0.00 0.00 33.50 32.36 2cr4 n PRO 38 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cr4 n ARG 39 N -1.92 1.37 -2.51 0.54 1.74 -1.26 -4.97 116.66 109.65 2cr4 n ARG 39 Ca 0.03 -2.59 -0.17 0.00 -0.77 0.00 0.00 57.85 54.35 2cr4 n ARG 39 Cb 0.20 -1.52 -0.00 0.00 -1.02 0.00 0.00 32.46 30.12 2cr4 n ARG 39 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cr4 n GLY 40 N -1.39 -0.50 3.25 -0.13 0.00 -0.98 -4.94 105.19 100.50 2cr4 n GLY 40 Ca 0.16 0.01 -0.09 0.00 0.00 0.00 0.00 46.02 46.11 2cr4 n GLY 40 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 41 N -5.13 0.32 0.74 1.61 -1.05 -1.22 -4.83 118.70 109.14 2cr4 s GLU 41 Ca 0.04 1.00 -0.12 0.00 -0.15 0.00 0.00 54.97 55.75 2cr4 s GLU 41 Cb -0.02 0.29 0.04 0.00 -0.44 0.00 0.00 34.13 34.00 2cr4 s GLU 41 CO 0.05 -0.25 1.10 -1.25 0.95 0.00 0.00 175.26 175.86 2cr4 s PRO 42 N 2.52 2.42 -0.05 -4.83 0.04 -1.26 -4.83 135.00 129.01 2cr4 s PRO 42 Ca -0.02 1.24 -0.14 0.00 0.04 0.00 0.00 61.00 62.12 2cr4 s PRO 42 Cb -0.12 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.46 2cr4 s PRO 42 CO -0.13 -1.52 0.38 -0.65 0.04 0.00 0.00 177.00 175.12 2cr4 s GLN 43 N -4.64 3.98 -0.13 4.56 -0.21 -1.26 -5.01 119.66 116.94 2cr4 s GLN 43 Ca 0.63 0.33 -0.39 0.00 0.02 0.00 0.00 55.36 55.94 2cr4 s GLN 43 Cb -0.18 -3.27 -0.16 0.00 1.00 0.00 0.00 33.01 30.39 2cr4 s GLN 43 CO 0.51 0.57 1.55 -3.47 -2.12 0.00 0.00 175.29 172.33 2cr4 n ASP 44 N 2.32 1.93 0.00 5.90 2.03 -1.26 -1.00 116.55 126.47 2cr4 n ASP 44 Ca -0.13 1.10 0.00 0.00 0.52 0.00 0.00 54.79 56.28 2cr4 n ASP 44 Cb 0.52 -1.14 0.00 0.00 -0.72 0.00 0.00 41.12 39.79 2cr4 n ASP 44 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2cr4 n GLY 45 N 3.40 0.52 3.54 0.27 0.00 -1.21 -4.64 105.19 107.07 2cr4 n GLY 45 Ca 0.23 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.80 2cr4 n GLY 45 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2cr4 n LEU 46 N 0.00 2.72 -4.41 0.99 7.94 -0.17 -3.37 117.00 120.70 2cr4 n LEU 46 Ca 0.00 0.22 -0.24 0.00 -1.11 0.00 0.00 56.01 54.87 2cr4 n LEU 46 Cb 0.00 -1.44 -0.11 0.00 0.53 0.00 0.00 43.42 42.40 2cr4 n LEU 46 CO 0.00 -0.78 -0.50 -0.72 -1.11 0.00 0.00 177.39 174.28 2cr4 s TYR 47 N 8.30 2.14 0.19 1.96 1.13 -0.70 0.13 117.35 130.51 2cr4 s TYR 47 Ca 1.05 -0.39 -0.04 0.00 -1.41 0.00 0.00 57.07 56.27 2cr4 s TYR 47 Cb -0.53 -1.02 0.02 0.00 -1.10 0.00 0.00 41.96 39.34 2cr4 s TYR 47 CO 0.40 0.51 0.33 0.00 -2.51 0.00 0.00 175.55 174.28 2cr4 s ILE 49 N -2.58 0.14 0.36 0.00 1.01 -1.03 -2.17 121.20 116.93 2cr4 s ILE 49 Ca 0.12 -0.48 0.08 0.00 0.00 0.00 0.00 60.65 60.36 2cr4 s ILE 49 Cb -0.02 -0.86 -0.03 0.00 0.01 0.00 0.00 42.46 41.57 2cr4 s ILE 49 CO 0.08 -0.39 0.27 0.00 0.00 0.00 0.00 174.94 174.90 2cr4 s ARG 50 N 2.02 2.57 0.71 2.79 1.70 -0.85 -1.69 118.95 126.20 2cr4 s ARG 50 Ca 0.03 -1.44 -0.11 0.00 -0.47 0.00 0.00 55.73 53.74 2cr4 s ARG 50 Cb -0.16 -2.35 0.02 0.00 -0.57 0.00 0.00 34.95 31.88 2cr4 s ARG 50 CO -0.16 0.02 1.07 -0.80 -1.08 0.00 0.00 175.30 174.35 2cr4 s ASN 51 N -3.98 5.31 0.45 -2.89 0.01 -1.21 -0.48 114.94 112.16 2cr4 s ASN 51 Ca 0.42 1.45 0.08 0.00 -0.71 0.00 0.00 52.86 54.10 2cr4 s ASN 51 Cb -0.04 -2.32 0.01 0.00 0.41 0.00 0.00 41.25 39.31 2cr4 s ASN 51 CO 0.26 -1.46 0.46 -0.55 -1.51 0.00 0.00 177.10 174.30 2cr4 s SER 52 N -3.95 5.10 -0.07 -1.22 0.15 -1.16 -4.55 113.70 108.00 2cr4 s SER 52 Ca 0.58 -0.77 -0.04 0.00 0.70 0.00 0.00 55.95 56.42 2cr4 s SER 52 Cb -0.13 -0.34 -0.13 0.00 -1.71 0.00 0.00 66.02 63.71 2cr4 s SER 52 CO 0.54 -0.82 2.99 -1.54 1.20 0.00 0.00 173.24 175.62 2cr4 n SER 53 N -1.71 5.49 -3.69 5.45 3.41 -1.26 -4.82 113.62 116.48 2cr4 n SER 53 Ca 0.05 -2.58 -0.15 0.00 -0.26 0.00 0.00 58.87 55.93 2cr4 n SER 53 Cb 0.62 -1.30 -0.07 0.00 -0.26 0.00 0.00 64.21 63.19 2cr4 n SER 53 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2cr4 s THR 54 N 0.14 0.00 0.05 6.66 -4.23 -1.26 -5.07 115.64 111.93 2cr4 s THR 54 Ca 0.46 -1.84 -0.24 0.00 -1.18 0.00 0.00 61.69 58.90 2cr4 s THR 54 Cb 0.24 -2.50 -0.16 0.00 1.34 0.00 0.00 72.50 71.42 2cr4 s THR 54 CO -0.03 0.00 1.55 0.50 -0.54 0.00 0.00 174.62 176.10 2cr4 h LYS 55 N 2.31 0.04 -4.06 3.99 1.63 -2.06 -3.43 116.57 114.99 2cr4 h LYS 55 Ca -0.30 -0.01 -0.39 0.00 -0.85 0.00 0.00 60.65 59.11 2cr4 h LYS 55 Cb 1.24 -0.01 -0.33 0.00 -0.60 0.00 0.00 32.23 32.54 2cr4 h LYS 55 CO 0.42 0.24 -0.77 -1.54 -3.45 0.00 0.00 179.45 174.35 2cr4 s SER 56 N -5.44 0.84 0.00 4.20 1.04 -1.26 -5.08 113.70 108.00 2cr4 s SER 56 Ca -0.14 -0.12 0.00 0.00 0.48 0.00 0.00 55.95 56.17 2cr4 s SER 56 Cb 0.05 -0.36 0.00 0.00 0.10 0.00 0.00 66.02 65.80 2cr4 s SER 56 CO 0.67 -0.03 0.00 0.61 0.98 0.00 0.00 173.24 175.47 2cr4 n GLY 57 N 3.84 4.31 3.40 7.32 0.00 -1.26 -5.03 105.19 117.77 2cr4 n GLY 57 Ca -0.24 -1.08 -0.21 0.00 0.00 0.00 0.00 46.02 44.49 2cr4 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr4 s LYS 58 N -3.28 1.47 -0.08 1.61 -0.14 -1.26 -3.00 119.74 115.05 2cr4 s LYS 58 Ca 0.00 -1.64 -0.01 0.00 -1.36 0.00 0.00 55.97 52.95 2cr4 s LYS 58 Cb 0.00 -1.41 0.03 0.00 -1.68 0.00 0.00 37.83 34.77 2cr4 s LYS 58 CO 0.00 0.25 -0.02 0.08 -0.76 0.00 0.00 175.35 174.91 2cr4 s VAL 59 N -2.68 0.54 -0.05 3.17 1.01 0.37 -0.93 120.40 121.84 2cr4 s VAL 59 Ca 0.25 0.00 -0.30 0.00 0.00 0.00 0.00 61.98 61.93 2cr4 s VAL 59 Cb -0.03 -0.67 -0.03 0.00 0.00 0.00 0.00 36.38 35.65 2cr4 s VAL 59 CO 0.10 0.28 1.08 -0.22 0.00 0.00 0.00 175.10 176.33 2cr4 s LEU 60 N 1.90 4.30 -0.21 3.92 2.96 0.15 -2.00 118.68 129.71 2cr4 s LEU 60 Ca 0.05 1.70 0.01 0.00 -0.22 0.00 0.00 54.13 55.67 2cr4 s LEU 60 Cb -0.12 -3.56 0.04 0.00 0.50 0.00 0.00 46.19 43.04 2cr4 s LEU 60 CO -0.06 -0.44 -0.13 -0.69 -1.32 0.00 0.00 176.35 173.71 2cr4 s VAL 61 N 1.70 1.87 0.12 1.68 1.01 -0.92 0.66 120.40 126.51 2cr4 s VAL 61 Ca 0.52 -1.15 0.03 0.00 0.00 0.00 0.00 61.98 61.39 2cr4 s VAL 61 Cb -0.22 -1.89 -0.04 0.00 0.00 0.00 0.00 36.38 34.24 2cr4 s VAL 61 CO 0.23 0.21 0.15 -0.69 0.00 0.00 0.00 175.10 174.99 2cr4 s VAL 62 N 1.30 4.73 -0.31 2.92 1.01 -1.17 -1.37 120.40 127.51 2cr4 s VAL 62 Ca -0.02 -0.83 -0.15 0.00 0.00 0.00 0.00 61.98 60.98 2cr4 s VAL 62 Cb -0.16 -3.36 -0.02 0.00 0.00 0.00 0.00 36.38 32.84 2cr4 s VAL 62 CO -0.08 0.01 0.39 0.86 0.00 0.00 0.00 175.10 176.27 2cr4 s TRP 63 N -1.59 3.22 -1.22 5.22 -0.11 0.34 -1.62 118.94 123.18 2cr4 s TRP 63 Ca 0.31 0.22 -0.11 0.00 1.22 0.00 0.00 56.10 57.75 2cr4 s TRP 63 Cb -0.11 -2.66 0.19 0.00 -1.50 0.00 0.00 33.47 29.38 2cr4 s TRP 63 CO 0.24 -0.35 1.57 -3.47 -4.62 0.00 0.00 176.95 170.33 2cr4 n ASP 64 N 5.41 5.29 -0.06 5.86 2.03 0.14 -3.32 116.55 131.91 2cr4 n ASP 64 Ca -0.08 -3.06 0.25 0.00 0.52 0.00 0.00 54.79 52.42 2cr4 n ASP 64 Cb 0.50 -1.50 0.69 0.00 -0.72 0.00 0.00 41.12 40.09 2cr4 n ASP 64 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 2cr4 h GLU 65 N 6.47 0.00 -0.41 -0.67 4.81 -1.91 0.92 114.58 123.79 2cr4 h GLU 65 Ca 0.33 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.51 2cr4 h GLU 65 Cb 0.77 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.13 2cr4 h GLU 65 CO 1.37 0.00 0.05 1.79 -0.73 0.00 0.00 179.01 181.48 2cr4 h THR 66 N 0.00 1.21 -0.03 0.32 1.35 -1.93 -3.05 112.91 110.77 2cr4 h THR 66 Ca 0.33 -0.80 0.00 0.00 -0.55 0.00 0.00 66.41 65.39 2cr4 h THR 66 Cb 1.67 0.85 0.00 0.00 -1.73 0.00 0.00 68.15 68.93 2cr4 h THR 66 CO -0.00 0.28 0.00 -1.20 -0.25 0.00 0.00 175.52 174.35 2cr4 n SER 67 N -4.28 2.05 -4.11 5.36 7.64 0.15 -4.99 113.62 115.45 2cr4 n SER 67 Ca 0.02 -1.96 -0.32 0.00 1.01 0.00 0.00 58.87 57.62 2cr4 n SER 67 Cb 0.24 -0.02 -0.02 0.00 -1.01 0.00 0.00 64.21 63.40 2cr4 n SER 67 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2cr4 n ASN 68 N -0.38 -2.50 -4.07 6.43 5.15 0.27 -4.94 115.26 115.21 2cr4 n ASN 68 Ca 0.01 -0.99 -0.08 0.00 -0.60 0.00 0.00 54.58 52.92 2cr4 n ASN 68 Cb 0.26 -2.96 -0.10 0.00 -0.53 0.00 0.00 39.78 36.45 2cr4 n ASN 68 CO 0.00 0.00 0.00 -1.59 1.40 0.00 0.00 177.26 177.07 2cr4 s LYS 69 N -6.79 0.75 0.09 1.20 -2.85 -1.10 -4.98 119.74 106.06 2cr4 s LYS 69 Ca 0.50 -1.25 0.02 0.00 -1.00 0.00 0.00 55.97 54.24 2cr4 s LYS 69 Cb -0.27 0.24 -0.04 0.00 -2.06 0.00 0.00 37.83 35.71 2cr4 s LYS 69 CO 0.91 -0.19 0.17 0.14 0.10 0.00 0.00 175.35 176.48 2cr4 s VAL 70 N -3.95 4.99 0.13 1.79 -7.23 -1.26 0.26 120.40 115.13 2cr4 s VAL 70 Ca 0.12 -0.63 0.10 0.00 -1.81 0.00 0.00 61.98 59.76 2cr4 s VAL 70 Cb 0.07 -3.46 -0.04 0.00 0.56 0.00 0.00 36.38 33.51 2cr4 s VAL 70 CO -0.06 0.08 -0.21 -0.13 -0.31 0.00 0.00 175.10 174.47 2cr4 s ARG 71 N -2.63 1.66 -0.23 4.82 1.81 -0.64 -4.94 118.95 118.80 2cr4 s ARG 71 Ca 0.33 -1.26 -0.07 0.00 -1.72 0.00 0.00 55.73 53.01 2cr4 s ARG 71 Cb -0.12 -2.03 -0.03 0.00 -0.45 0.00 0.00 34.95 32.32 2cr4 s ARG 71 CO 0.26 0.46 0.05 0.54 -0.68 0.00 0.00 175.30 175.93 2cr4 s ASN 72 N -2.18 5.05 -0.45 0.23 2.20 -1.26 -3.05 114.94 115.47 2cr4 s ASN 72 Ca 0.17 -0.20 0.03 0.00 -0.94 0.00 0.00 52.86 51.92 2cr4 s ASN 72 Cb -0.10 -1.89 0.12 0.00 -2.00 0.00 0.00 41.25 37.38 2cr4 s ASN 72 CO 0.09 -0.00 0.21 -0.31 -2.94 0.00 0.00 177.10 174.15 2cr4 s TYR 73 N 1.41 2.78 0.15 1.54 2.02 0.21 -4.99 117.35 120.47 2cr4 s TYR 73 Ca 0.05 -2.80 -0.34 0.00 -0.37 0.00 0.00 57.07 53.61 2cr4 s TYR 73 Cb -0.15 -2.46 -0.14 0.00 -0.40 0.00 0.00 41.96 38.82 2cr4 s TYR 73 CO 0.03 -0.80 1.59 -2.13 -1.57 0.00 0.00 175.55 172.67 2cr4 n ARG 74 N 3.55 2.14 -3.28 -0.62 0.63 -1.26 0.32 116.66 118.13 2cr4 n ARG 74 Ca 0.05 0.77 -0.46 0.00 -0.92 0.00 0.00 57.85 57.29 2cr4 n ARG 74 Cb 0.35 -2.54 -0.02 0.00 0.45 0.00 0.00 32.46 30.70 2cr4 n ARG 74 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2cr4 s ILE 75 N 1.03 5.55 0.82 5.15 1.01 -0.10 -4.43 121.20 130.23 2cr4 s ILE 75 Ca 0.79 -2.47 -0.10 0.00 0.00 0.00 0.00 60.65 58.86 2cr4 s ILE 75 Cb -0.68 -4.52 0.08 0.00 0.01 0.00 0.00 42.46 37.35 2cr4 s ILE 75 CO 0.38 -1.11 1.10 -0.36 0.00 0.00 0.00 174.94 174.96 2cr4 s PHE 76 N 0.32 2.33 -0.43 3.97 0.08 -0.02 -4.24 117.98 119.98 2cr4 s PHE 76 Ca 0.21 1.59 0.03 0.00 0.12 0.00 0.00 56.93 58.88 2cr4 s PHE 76 Cb -0.09 -3.12 0.12 0.00 -0.57 0.00 0.00 43.02 39.36 2cr4 s PHE 76 CO -0.09 -2.08 0.20 -2.00 -0.10 0.00 0.00 175.22 171.15 2cr4 s GLU 77 N -4.84 1.47 -0.01 0.44 2.12 -1.26 -1.89 118.70 114.72 2cr4 s GLU 77 Ca 0.63 -2.07 0.08 0.00 0.36 0.00 0.00 54.97 53.96 2cr4 s GLU 77 Cb -0.19 -2.74 -0.02 0.00 0.26 0.00 0.00 34.13 31.44 2cr4 s GLU 77 CO 0.57 -1.09 -0.25 0.21 -0.54 0.00 0.00 175.26 174.16 2cr4 s LYS 78 N 0.39 2.10 -1.12 4.30 2.20 -0.84 -4.66 119.74 122.10 2cr4 s LYS 78 Ca 0.15 -0.94 -0.04 0.00 -0.36 0.00 0.00 55.97 54.79 2cr4 s LYS 78 Cb -0.23 -2.07 0.03 0.00 -1.51 0.00 0.00 37.83 34.05 2cr4 s LYS 78 CO -0.04 0.56 0.22 -0.25 -0.36 0.00 0.00 175.35 175.47 2cr4 n ASP 79 N 2.29 -3.83 -2.54 1.43 8.00 -1.26 0.30 116.55 120.94 2cr4 n ASP 79 Ca -0.16 -0.04 -0.19 0.00 0.71 0.00 0.00 54.79 55.10 2cr4 n ASP 79 Cb 0.51 -3.22 0.02 0.00 -0.02 0.00 0.00 41.12 38.42 2cr4 n ASP 79 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 2cr4 n SER 80 N -2.01 -5.56 -3.79 -2.24 7.64 -1.26 -4.99 113.62 101.41 2cr4 n SER 80 Ca -0.09 -0.19 -0.14 0.00 1.01 0.00 0.00 58.87 59.46 2cr4 n SER 80 Cb 0.58 -4.45 -0.15 0.00 -1.01 0.00 0.00 64.21 59.19 2cr4 n SER 80 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 2cr4 s LYS 81 N -5.40 0.03 0.12 1.43 1.02 0.15 -4.72 119.74 112.36 2cr4 s LYS 81 Ca 0.20 0.21 -0.31 0.00 0.02 0.00 0.00 55.97 56.10 2cr4 s LYS 81 Cb -0.09 -0.15 -0.07 0.00 -0.52 0.00 0.00 37.83 37.00 2cr4 s LYS 81 CO 0.25 -0.12 1.28 -0.06 -0.92 0.00 0.00 175.35 175.77 2cr4 s PHE 82 N 0.80 3.35 -0.01 3.18 0.08 -0.06 -1.99 117.98 123.34 2cr4 s PHE 82 Ca -0.06 1.19 -0.08 0.00 0.12 0.00 0.00 56.93 58.10 2cr4 s PHE 82 Cb -0.09 -3.53 0.01 0.00 -0.57 0.00 0.00 43.02 38.83 2cr4 s PHE 82 CO -0.03 -1.72 0.16 1.52 -0.10 0.00 0.00 175.22 175.04 2cr4 s TYR 83 N 0.79 -0.01 -0.13 0.36 -0.85 -0.79 -0.08 117.35 116.64 2cr4 s TYR 83 Ca 0.60 -0.01 0.05 0.00 -0.52 0.00 0.00 57.07 57.18 2cr4 s TYR 83 Cb -0.33 -0.02 -0.11 0.00 0.38 0.00 0.00 41.96 41.87 2cr4 s TYR 83 CO 0.32 -0.26 -0.06 1.28 -1.52 0.00 0.00 175.55 175.31 2cr4 n LEU 84 N 1.67 1.73 -0.10 -3.49 4.77 -1.26 -0.84 117.00 119.48 2cr4 n LEU 84 Ca -0.21 -0.04 -0.18 0.00 -0.03 0.00 0.00 56.01 55.54 2cr4 n LEU 84 Cb 0.56 -0.18 -0.08 0.00 -2.33 0.00 0.00 43.42 41.39 2cr4 n LEU 84 CO 0.21 0.55 -0.65 -1.84 -1.33 0.00 0.00 177.39 174.33 2cr4 n GLU 85 N -2.71 0.54 0.00 3.23 0.28 -1.26 -4.92 120.64 115.80 2cr4 n GLU 85 Ca -0.22 0.49 0.00 0.00 -0.16 0.00 0.00 57.16 57.26 2cr4 n GLU 85 Cb 0.81 -1.67 0.00 0.00 1.43 0.00 0.00 31.44 32.01 2cr4 n GLU 85 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2cr4 n GLY 86 N 1.45 0.03 0.23 -1.84 0.00 -1.26 -4.92 105.19 98.88 2cr4 n GLY 86 Ca -0.29 -0.08 0.22 0.00 0.00 0.00 0.00 46.02 45.88 2cr4 n GLY 86 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2cr4 n GLU 87 N 0.00 -0.04 -3.06 1.61 0.28 -1.26 -3.46 120.64 114.72 2cr4 n GLU 87 Ca 0.00 0.91 -0.43 0.00 -0.16 0.00 0.00 57.16 57.48 2cr4 n GLU 87 Cb 0.00 -1.66 -0.06 0.00 1.43 0.00 0.00 31.44 31.15 2cr4 n GLU 87 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 2cr4 s VAL 88 N -4.96 4.74 0.49 3.84 1.01 -1.26 -5.03 120.40 119.23 2cr4 s VAL 88 Ca -0.06 0.02 0.02 0.00 0.00 0.00 0.00 61.98 61.97 2cr4 s VAL 88 Cb 0.22 -4.30 -0.02 0.00 0.00 0.00 0.00 36.38 32.28 2cr4 s VAL 88 CO 0.53 -0.76 0.02 -0.76 0.00 0.00 0.00 175.10 174.13 2cr4 s LEU 89 N 3.03 2.42 -0.08 3.92 1.02 -1.22 -4.38 118.68 123.38 2cr4 s LEU 89 Ca 0.23 -1.58 -0.03 0.00 0.02 0.00 0.00 54.13 52.77 2cr4 s LEU 89 Cb -0.15 -0.79 0.04 0.00 0.02 0.00 0.00 46.19 45.31 2cr4 s LEU 89 CO 0.18 -0.79 0.08 -0.36 0.02 0.00 0.00 176.35 175.48 2cr4 s PHE 90 N -2.84 0.06 0.59 0.29 0.40 0.89 -4.95 117.98 112.42 2cr4 s PHE 90 Ca 0.12 0.14 0.31 0.00 -0.60 0.00 0.00 56.93 56.91 2cr4 s PHE 90 Cb 0.03 -0.51 1.27 0.00 0.51 0.00 0.00 43.02 44.32 2cr4 s PHE 90 CO 0.06 -0.29 1.58 -0.24 0.70 0.00 0.00 175.22 177.03 2cr4 h VAL 91 N 6.43 0.16 -2.41 -0.44 3.04 -1.85 -0.11 116.25 121.06 2cr4 h VAL 91 Ca -0.13 0.00 -0.08 0.00 -1.01 0.00 0.00 66.70 65.48 2cr4 h VAL 91 Cb 1.13 0.24 -0.20 0.00 -2.01 0.00 0.00 31.29 30.45 2cr4 h VAL 91 CO 0.19 0.00 -0.00 -0.94 -1.01 0.00 0.00 177.57 175.80 2cr4 s SER 92 N -4.25 -0.48 0.26 3.17 1.04 -1.26 -4.66 113.70 107.51 2cr4 s SER 92 Ca -0.04 0.54 -0.02 0.00 0.48 0.00 0.00 55.95 56.92 2cr4 s SER 92 Cb 0.17 0.53 0.55 0.00 0.10 0.00 0.00 66.02 67.38 2cr4 s SER 92 CO 0.58 -0.50 1.69 0.58 0.98 0.00 0.00 173.24 176.56 2cr4 h VAL 93 N 3.45 0.49 -0.36 5.02 2.07 -1.93 -2.46 116.25 122.53 2cr4 h VAL 93 Ca -0.28 -0.10 0.04 0.00 0.82 0.00 0.00 66.70 67.17 2cr4 h VAL 93 Cb 1.16 0.15 -0.05 0.00 -1.52 0.00 0.00 31.29 31.03 2cr4 h VAL 93 CO 0.36 0.06 -0.31 1.23 0.02 0.00 0.00 177.57 178.93 2cr4 h GLY 94 N 0.30 -1.55 -0.03 2.17 0.00 -1.95 0.51 103.07 102.52 2cr4 h GLY 94 Ca 0.47 0.85 0.19 0.00 0.00 0.00 0.00 47.33 48.84 2cr4 h GLY 94 CO -0.53 -0.42 0.39 1.76 0.00 0.00 0.00 176.54 177.74 2cr4 h SER 95 N -0.13 0.38 -0.13 0.19 0.02 -1.84 -0.87 113.55 111.16 2cr4 h SER 95 Ca 0.06 0.13 0.04 0.00 -0.84 0.00 0.00 61.79 61.18 2cr4 h SER 95 Cb 0.28 0.09 -0.05 0.00 0.14 0.00 0.00 62.40 62.87 2cr4 h SER 95 CO -0.40 0.08 -0.18 -0.03 -1.14 0.00 0.00 176.83 175.16 2cr4 h MET 96 N 0.47 -0.21 -0.42 3.45 4.05 -0.77 0.14 114.93 121.64 2cr4 h MET 96 Ca 0.51 0.01 0.05 0.00 -0.28 0.00 0.00 59.70 60.00 2cr4 h MET 96 Cb 0.88 0.05 -0.05 0.00 -0.80 0.00 0.00 31.60 31.68 2cr4 h MET 96 CO -0.46 -0.14 0.15 0.28 0.23 0.00 0.00 176.91 176.97 2cr4 h VAL 97 N -0.22 0.88 -0.44 -5.77 2.07 0.22 0.13 116.25 113.12 2cr4 h VAL 97 Ca 0.10 -0.11 -0.03 0.00 0.82 0.00 0.00 66.70 67.48 2cr4 h VAL 97 Cb 0.36 0.53 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 2cr4 h VAL 97 CO -0.26 0.06 0.16 -0.33 0.02 0.00 0.00 177.57 177.21 2cr4 h GLU 98 N 0.32 0.62 -0.02 1.57 5.08 -0.83 0.16 114.58 121.48 2cr4 h GLU 98 Ca 0.19 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.46 2cr4 h GLU 98 Cb 0.18 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.31 2cr4 h GLU 98 CO -0.20 0.53 -0.03 1.25 -1.00 0.00 0.00 179.01 179.56 2cr4 h HIS 99 N 0.62 0.06 0.00 4.33 2.76 0.28 -3.19 115.15 120.01 2cr4 h HIS 99 Ca 0.15 -0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.23 2cr4 h HIS 99 Cb 0.15 -0.01 -0.01 0.00 1.55 0.00 0.00 27.41 29.09 2cr4 h HIS 99 CO 0.01 0.58 -0.31 1.88 -1.30 0.00 0.00 177.93 178.79 2cr4 h TYR 100 N -0.47 0.00 -1.26 5.26 0.05 -0.60 -2.62 116.97 117.32 2cr4 h TYR 100 Ca 0.00 0.00 0.36 0.00 0.05 0.00 0.00 58.73 59.15 2cr4 h TYR 100 Cb 0.57 0.00 -0.05 0.00 1.01 0.00 0.00 36.73 38.26 2cr4 h TYR 100 CO 0.11 0.31 1.17 0.45 -1.05 0.00 0.00 178.16 179.15 2cr4 h HIS 101 N 0.00 0.00 0.00 4.88 3.86 -0.67 0.24 115.15 123.47 2cr4 h HIS 101 Ca -0.00 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 2cr4 h HIS 101 Cb 0.57 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.04 2cr4 h HIS 101 CO 0.00 0.00 -1.12 -2.37 0.86 0.00 0.00 177.93 175.30 2cr4 n THR 102 N -3.57 0.04 -3.54 2.45 5.66 -1.11 -4.79 114.28 109.44 2cr4 n THR 102 Ca 0.28 -0.07 -0.41 0.00 -3.05 0.00 0.00 64.05 60.80 2cr4 n THR 102 Cb 1.56 0.05 -0.06 0.00 -1.55 0.00 0.00 70.33 70.33 2cr4 n THR 102 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 2cr4 s HIS 103 N -2.13 3.57 0.23 1.09 4.02 0.86 -5.06 115.29 117.86 2cr4 s HIS 103 Ca -0.01 -2.39 -0.18 0.00 1.02 0.00 0.00 55.06 53.50 2cr4 s HIS 103 Cb 0.01 -3.49 -0.12 0.00 -1.02 0.00 0.00 32.58 27.97 2cr4 s HIS 103 CO 0.10 -0.91 0.22 1.55 1.02 0.00 0.00 174.74 176.72 2cr4 n VAL 104 N 3.69 0.96 -1.38 -0.90 3.14 -1.24 -4.44 118.33 118.16 2cr4 n VAL 104 Ca 0.11 -0.37 -0.33 0.00 -2.96 0.00 0.00 64.34 60.79 2cr4 n VAL 104 Cb 0.42 0.00 0.09 0.00 -1.06 0.00 0.00 33.84 33.29 2cr4 n VAL 104 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 2cr4 s LEU 105 N 2.77 3.22 0.89 6.55 1.43 -0.84 -4.96 118.68 127.74 2cr4 s LEU 105 Ca 0.46 2.13 -0.12 0.00 -1.03 0.00 0.00 54.13 55.58 2cr4 s LEU 105 Cb -0.58 -4.56 0.13 0.00 0.03 0.00 0.00 46.19 41.20 2cr4 s LEU 105 CO 0.44 -2.17 1.09 -2.16 0.23 0.00 0.00 176.35 173.78 2cr4 s PRO 106 N -4.25 1.27 -1.56 1.29 0.04 -1.26 -3.70 135.00 126.83 2cr4 s PRO 106 Ca 0.69 0.82 0.00 0.00 0.04 0.00 0.00 61.00 62.55 2cr4 s PRO 106 Cb -0.24 -1.81 0.00 0.00 0.04 0.00 0.00 34.50 32.49 2cr4 s PRO 106 CO 0.48 -2.23 0.00 0.43 0.04 0.00 0.00 177.00 175.72 2cr4 n SER 107 N -3.87 -4.90 -2.11 6.66 7.64 -1.26 -4.95 113.62 110.82 2cr4 n SER 107 Ca 0.07 0.19 -0.08 0.00 1.01 0.00 0.00 58.87 60.07 2cr4 n SER 107 Cb 0.55 -3.93 -0.01 0.00 -1.01 0.00 0.00 64.21 59.82 2cr4 n SER 107 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 2cr4 n HIS 108 N -3.27 -1.22 0.00 1.43 -0.00 -1.24 -5.11 115.22 105.81 2cr4 n HIS 108 Ca -0.18 -1.27 -0.03 0.00 -0.00 0.00 0.00 57.72 56.24 2cr4 n HIS 108 Cb 0.59 0.37 -0.01 0.00 -0.00 0.00 0.00 29.99 30.94 2cr4 n HIS 108 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2cr4 n GLN 109 N -0.32 0.16 -3.07 1.57 10.64 -1.26 -4.91 117.38 120.19 2cr4 n GLN 109 Ca -0.01 0.07 -0.19 0.00 -1.83 0.00 0.00 57.00 55.03 2cr4 n GLN 109 Cb 0.34 -0.79 -0.03 0.00 -0.86 0.00 0.00 30.24 28.91 2cr4 n GLN 109 CO 0.00 0.00 0.00 -1.13 -1.83 0.00 0.00 177.06 174.10 2cr4 n SER 110 N -3.77 1.82 -4.11 2.61 3.41 -1.26 -4.90 113.62 107.41 2cr4 n SER 110 Ca -0.05 -3.16 -0.37 0.00 -0.26 0.00 0.00 58.87 55.04 2cr4 n SER 110 Cb 0.18 -0.59 -0.10 0.00 -0.26 0.00 0.00 64.21 63.44 2cr4 n SER 110 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 2cr4 s LEU 111 N -2.76 5.29 0.35 1.04 2.96 -1.26 -5.05 118.68 119.25 2cr4 s LEU 111 Ca 0.41 -2.60 0.07 0.00 -0.22 0.00 0.00 54.13 51.80 2cr4 s LEU 111 Cb 0.35 -1.86 -0.02 0.00 0.50 0.00 0.00 46.19 45.15 2cr4 s LEU 111 CO -0.09 -0.43 0.32 -0.76 -1.32 0.00 0.00 176.35 174.07 2cr4 s LEU 112 N 0.31 3.60 -0.68 -0.68 1.43 -1.26 -1.98 118.68 119.42 2cr4 s LEU 112 Ca 0.14 -0.51 -0.18 0.00 -1.03 0.00 0.00 54.13 52.55 2cr4 s LEU 112 Cb -0.21 -2.24 0.12 0.00 0.03 0.00 0.00 46.19 43.89 2cr4 s LEU 112 CO -0.04 -0.40 0.80 -0.76 0.23 0.00 0.00 176.35 176.18 2cr4 s LEU 113 N -4.03 5.46 -0.08 1.79 1.43 -1.26 -4.57 118.68 117.42 2cr4 s LEU 113 Ca 0.42 -1.68 -0.03 0.00 -1.03 0.00 0.00 54.13 51.81 2cr4 s LEU 113 Cb -0.06 -2.31 -0.01 0.00 0.03 0.00 0.00 46.19 43.84 2cr4 s LEU 113 CO 0.27 -1.06 -0.07 0.03 0.23 0.00 0.00 176.35 175.76 2cr4 h ARG 114 N 8.96 0.00 -5.32 1.70 3.08 -1.84 -3.44 114.38 117.52 2cr4 h ARG 114 Ca -0.17 0.00 -0.55 0.00 0.07 0.00 0.00 59.98 59.34 2cr4 h ARG 114 Cb 1.07 0.00 -0.31 0.00 0.08 0.00 0.00 29.97 30.81 2cr4 h ARG 114 CO 1.06 0.00 -0.83 -1.01 -1.07 0.00 0.00 179.97 178.12 2cr4 s HIS 115 N -1.61 1.62 1.03 3.04 3.76 -1.22 -5.04 115.29 116.86 2cr4 s HIS 115 Ca -0.06 -0.43 -0.17 0.00 -0.15 0.00 0.00 55.06 54.25 2cr4 s HIS 115 Cb 0.01 -1.09 0.26 0.00 1.11 0.00 0.00 32.58 32.87 2cr4 s HIS 115 CO 0.08 -0.13 0.91 -0.35 -0.85 0.00 0.00 174.74 174.40 2cr4 n PRO 116 N 3.05 -2.81 -3.73 8.40 -0.04 -1.26 -1.72 135.00 136.90 2cr4 n PRO 116 Ca -0.17 -1.46 -0.29 0.00 -0.04 0.00 0.00 63.50 61.54 2cr4 n PRO 116 Cb 0.53 -1.37 -0.04 0.00 -0.04 0.00 0.00 33.50 32.59 2cr4 n PRO 116 CO 0.00 0.00 0.00 -0.47 -0.04 0.00 0.00 175.50 174.99 2cr4 s TYR 117 N -2.65 3.49 0.00 0.54 5.04 0.48 -4.35 117.35 119.89 2cr4 s TYR 117 Ca 0.59 0.37 0.00 0.00 -2.44 0.00 0.00 57.07 55.59 2cr4 s TYR 117 Cb -0.06 -1.87 0.00 0.00 0.35 0.00 0.00 41.96 40.39 2cr4 s TYR 117 CO 0.46 0.42 0.00 0.41 -1.34 0.00 0.00 175.55 175.50 2cr4 n GLY 118 N -0.38 1.03 3.25 8.97 0.00 -1.26 -2.71 105.19 114.10 2cr4 n GLY 118 Ca -0.04 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 2cr4 n GLY 118 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2cr4 n TYR 119 N 0.00 -2.83 -4.71 1.61 9.36 -1.26 -4.97 117.16 114.36 2cr4 n TYR 119 Ca 0.00 0.27 -0.33 0.00 3.32 0.00 0.00 57.90 61.16 2cr4 n TYR 119 Cb 0.00 -1.69 -0.12 0.00 -0.63 0.00 0.00 39.34 36.90 2cr4 n TYR 119 CO 0.00 0.00 0.00 -0.08 0.22 0.00 0.00 176.86 177.00 2cr4 s THR 120 N -1.99 3.44 -0.22 2.97 -1.32 -1.26 -5.02 115.64 112.25 2cr4 s THR 120 Ca 0.55 -0.57 -0.27 0.00 -1.21 0.00 0.00 61.69 60.19 2cr4 s THR 120 Cb -0.35 -2.40 0.12 0.00 -1.51 0.00 0.00 72.50 68.36 2cr4 s THR 120 CO 0.68 0.58 0.98 -0.94 -2.21 0.00 0.00 174.62 173.71 2cr4 s SER 121 N -0.58 -0.45 0.00 8.08 1.04 -1.26 -5.07 113.70 115.47 2cr4 s SER 121 Ca 0.08 0.70 0.00 0.00 0.48 0.00 0.00 55.95 57.21 2cr4 s SER 121 Cb -0.12 0.65 0.00 0.00 0.10 0.00 0.00 66.02 66.66 2cr4 s SER 121 CO 0.02 -0.26 0.00 0.61 0.98 0.00 0.00 173.24 174.58 2cr4 n GLY 122 N 1.55 1.89 3.74 7.32 0.00 -1.26 -5.08 105.19 113.34 2cr4 n GLY 122 Ca -0.12 -0.55 -0.41 0.00 0.00 0.00 0.00 46.02 44.94 2cr4 n GLY 122 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cr4 s PRO 123 N 0.00 4.40 0.01 1.61 0.04 -1.26 -5.02 135.00 134.79 2cr4 s PRO 123 Ca 0.00 2.04 -0.28 0.00 0.04 0.00 0.00 61.00 62.80 2cr4 s PRO 123 Cb 0.00 -3.19 0.10 0.00 0.04 0.00 0.00 34.50 31.45 2cr4 s PRO 123 CO 0.00 -0.23 0.90 0.45 0.04 0.00 0.00 177.00 178.16 2cr4 s SER 124 N 0.25 -0.35 0.40 6.66 0.15 -1.26 -5.15 113.70 114.41 2cr4 s SER 124 Ca 0.56 -0.04 -0.22 0.00 0.70 0.00 0.00 55.95 56.94 2cr4 s SER 124 Cb -0.36 0.40 -0.14 0.00 -1.71 0.00 0.00 66.02 64.20 2cr4 s SER 124 CO 0.39 -0.65 0.31 -1.20 1.20 0.00 0.00 173.24 173.29 2cr4 n SER 125 N -0.27 -1.92 0.00 5.45 7.64 -1.26 -5.31 113.62 117.96 2cr4 n SER 125 Ca -0.09 0.87 0.00 0.00 1.01 0.00 0.00 58.87 60.67 2cr4 n SER 125 Cb 0.62 -0.99 0.00 0.00 -1.01 0.00 0.00 64.21 62.83 2cr4 n SER 125 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64