FMO DATABASE

FMODB ID: 821JY

Calculation Name: 1CHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CHK

Chain ID: A

ChEMBL ID:

UniProt ID: P33665

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2838245.447064
FMO2-HF: Nuclear repulsion	2747633.20689
FMO2-HF: Total energy	-90612.240174
FMO2-MP2: Total energy	-90877.792312

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.148	1.152	0.082	-1.716	-1.665	0.006

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.035

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ALA	0	0.025	-0.003	3.753	-3.237	-0.944	-0.004	-1.528	-0.760	0.006
4	A	4	GLY	0	-0.050	-0.016	4.452	0.176	0.316	-0.001	-0.021	-0.119	0.000
5	A	5	LEU	0	0.044	-0.003	4.853	0.101	0.142	-0.001	-0.004	-0.036	0.000
6	A	6	ASP	-1	-0.822	-0.905	7.742	-1.074	-1.074	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.957	-0.969	8.526	-0.641	-0.641	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.033	0.000	10.145	0.136	0.136	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.868	0.925	13.438	0.286	0.286	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.849	0.923	7.570	0.204	0.204	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.913	0.972	12.005	0.459	0.459	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.864	-0.931	13.273	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.018	-0.009	13.739	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.008	0.000	13.040	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.045	-0.015	15.101	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.906	-0.952	18.403	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.042	-0.031	16.196	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.051	0.051	17.833	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.007	0.009	20.418	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.063	-0.049	21.993	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.009	0.001	23.324	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.828	-0.903	24.537	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.045	-0.031	26.331	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.021	0.011	27.642	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.016	0.007	27.167	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.021	-0.017	22.550	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.939	-0.972	24.057	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.032	0.001	21.051	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.919	0.963	23.217	0.152	0.152	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.017	0.016	26.777	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.020	-0.003	28.066	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.043	-0.040	24.580	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.943	0.951	30.244	0.052	0.052	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.090	-0.046	32.234	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.005	-0.020	33.888	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.891	-0.924	36.234	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.869	-0.912	37.451	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.029	0.011	35.232	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.018	-0.002	39.133	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.871	-0.940	35.604	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.019	-0.016	38.705	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.934	0.965	30.244	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.014	-0.012	37.185	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.018	-0.009	37.596	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.041	0.022	31.957	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.004	-0.015	32.681	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.089	-0.025	29.781	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.013	-0.019	23.045	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.028	-0.005	22.201	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.015	0.015	25.585	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.007	0.003	25.672	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.038	-0.031	30.137	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.031	-0.016	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.021	-0.002	36.717	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.038	0.013	30.668	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.028	0.028	32.923	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.790	-0.904	28.709	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.011	0.009	30.516	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.051	-0.024	32.707	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.856	-0.942	28.540	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.025	0.046	28.358	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.034	-0.027	30.356	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.054	-0.040	32.648	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.018	0.032	26.014	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.050	-0.054	30.481	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.077	-0.058	32.255	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.930	-0.964	31.307	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.064	-0.024	27.871	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLH	0	-0.122	-0.089	32.073	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.039	0.019	35.410	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.034	-0.016	38.304	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.040	0.048	36.455	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.040	-0.042	38.937	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.025	-0.005	35.776	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.053	0.033	39.121	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.843	0.931	40.077	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.048	-0.024	40.616	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.027	0.041	36.731	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.067	-0.046	40.646	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.016	0.021	43.357	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.039	0.011	37.198	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.941	0.977	38.764	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.878	0.945	40.680	0.029	0.029	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.038	-0.032	40.464	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.042	0.039	35.690	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.029	0.034	38.255	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.126	-0.067	39.427	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.074	0.022	40.652	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.058	-0.017	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.024	0.000	42.822	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.077	-0.047	45.165	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.003	-0.004	45.916	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.019	0.002	40.803	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.047	0.018	44.474	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.025	-0.003	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.049	-0.028	45.266	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.069	0.049	37.256	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.065	0.027	40.428	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.896	0.955	40.838	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.836	-0.949	41.025	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.053	0.033	32.025	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.004	-0.001	36.680	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.111	-0.052	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.076	0.025	35.807	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.015	0.024	33.176	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.838	0.935	33.074	0.063	0.063	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.791	-0.851	34.374	-0.107	-0.107	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.013	0.003	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.045	0.025	29.231	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.024	0.009	29.891	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.073	-0.054	27.583	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.049	-0.030	22.433	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.031	0.020	25.059	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.022	0.009	26.144	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.010	0.014	21.644	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.764	-0.865	21.297	-0.233	-0.233	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.853	-0.942	22.066	-0.139	-0.139	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.838	0.912	18.686	0.207	0.207	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.819	-0.912	17.775	-0.288	-0.288	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.868	0.953	17.849	0.111	0.111	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.049	-0.022	19.608	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.001	-0.002	18.778	0.022	0.022	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.037	-0.034	11.542	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.844	-0.919	13.439	-0.444	-0.444	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.044	-0.030	13.185	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.002	0.018	13.950	0.044	0.044	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.024	0.008	8.212	0.075	0.075	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.021	-0.012	8.978	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.008	-0.002	9.648	0.170	0.170	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.031	0.014	8.902	0.138	0.138	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.877	0.933	4.615	2.468	2.587	-0.001	-0.007	-0.111	0.000
132	A	132	ALA	0	-0.035	0.007	6.427	0.537	0.537	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.747	-0.836	9.227	0.595	0.595	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.027	-0.016	6.280	0.034	0.034	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.073	-0.016	6.284	0.310	0.310	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.931	0.970	2.865	-2.238	-1.728	0.091	-0.136	-0.465	0.000
137	A	137	ALA	0	0.022	-0.001	4.691	-0.404	-0.402	-0.001	-0.005	0.004	0.000
138	A	138	LEU	0	-0.002	0.012	6.764	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.025	-0.007	8.640	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.026	-0.030	3.798	-0.476	-0.402	0.000	-0.012	-0.061	0.000
141	A	141	PHE	0	-0.007	0.007	9.341	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.031	0.015	12.085	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.096	-0.076	12.342	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.028	0.014	13.590	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.694	-0.857	15.273	0.040	0.040	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.030	-0.008	17.347	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.062	-0.032	17.456	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.023	0.003	19.253	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.026	0.034	21.310	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.044	-0.023	22.139	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.051	0.039	23.043	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.006	-0.025	21.598	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.054	0.032	22.396	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.041	-0.045	22.645	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.861	-0.910	24.864	0.046	0.046	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.085	-0.085	26.440	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.018	0.021	26.319	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.048	0.052	24.681	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.010	0.006	15.230	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.019	0.010	19.967	0.026	0.026	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.007	0.003	20.999	0.024	0.024	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.023	0.012	20.295	0.020	0.020	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.853	0.919	14.215	-0.267	-0.267	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.872	0.935	19.091	-0.189	-0.189	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.017	-0.030	21.855	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.082	0.050	18.135	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	MET	0	0.003	-0.002	15.755	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.778	0.911	19.487	-0.154	-0.154	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.878	0.954	21.756	-0.203	-0.203	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.011	0.009	17.924	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.893	0.931	16.991	-0.443	-0.443	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.047	0.032	11.769	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.024	0.024	8.704	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.016	0.014	9.962	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.037	-0.027	11.027	-0.140	-0.140	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.004	0.015	13.202	-0.120	-0.120	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.086	-0.036	14.131	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.801	-0.899	12.748	0.806	0.806	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.772	-0.889	7.168	1.598	1.598	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.011	0.005	11.369	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.004	0.005	13.888	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.059	-0.058	12.587	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.014	0.000	10.316	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.007	-0.019	14.759	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.025	0.030	17.934	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.014	-0.019	16.028	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.000	-0.010	16.703	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.884	-0.942	19.475	0.183	0.183	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.046	-0.017	21.182	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.812	0.890	19.724	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.913	0.956	22.399	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.038	-0.015	24.937	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	-0.009	25.180	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.007	0.008	24.858	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.035	-0.019	27.725	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.095	-0.024	30.236	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.892	-0.953	28.797	0.047	0.047	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.028	-0.018	32.278	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.062	-0.044	34.743	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.090	-0.022	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.807	-0.898	28.217	0.042	0.042	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.833	-0.879	29.186	0.058	0.058	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.043	-0.006	26.361	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.039	-0.030	25.393	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.903	0.928	21.482	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.008	-0.001	20.571	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.889	-0.966	21.671	0.126	0.126	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.120	-0.076	24.167	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.824	-0.933	18.912	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.034	-0.017	16.402	0.047	0.047	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.831	0.922	16.997	-0.175	-0.175	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.002	18.986	0.022	0.022	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.023	0.004	14.700	0.019	0.019	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.020	-0.001	13.709	0.045	0.045	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.935	0.954	15.582	-0.148	-0.148	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.047	-0.003	16.755	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.016	0.014	14.028	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.019	0.003	11.881	0.086	0.086	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.008	-0.020	8.364	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.899	-0.946	4.839	1.188	1.309	-0.001	-0.003	-0.117	0.000
221	A	221	LEU	0	-0.013	-0.003	7.438	-0.176	-0.176	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.022	-0.020	8.355	-0.183	-0.183	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.005	0.013	11.786	0.027	0.027	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.045	-0.019	15.602	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.031	0.010	14.601	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.921	0.961	18.439	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.015	-0.010	20.343	0.022	0.022	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.944	0.958	23.045	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.008	0.014	24.198	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.035	-0.001	26.738	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.040	-0.008	29.764	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.913	-0.954	29.562	0.017	0.017	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.131	-0.083	27.253	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.067	0.056	23.918	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.027	-0.036	22.673	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.054	0.052	17.977	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.022	-0.048	19.569	0.019	0.019	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.039	0.052	17.022	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)