FMO DATABASE

FMODB ID: 3JKZL

Calculation Name: 1XB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XB4

Chain ID: A

ChEMBL ID:

UniProt ID: P47142

Base Structure: X-ray

Registration Date: 2023-09-22

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2104137.36421
FMO2-HF: Nuclear repulsion	2027390.848615
FMO2-HF: Total energy	-76746.515595
FMO2-MP2: Total energy	-76968.606892

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:MET)

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

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.
-5.502	-2.672	-0.033	-1.426	-1.371	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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	-0.010	0.005	3.851	-2.495	0.100	-0.034	-1.371	-1.189	-0.002
4	A	4	LEU	0	0.016	0.018	6.365	0.009	0.009	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.016	0.008	9.322	-0.154	-0.154	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.074	0.026	11.335	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.028	0.001	13.983	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.023	0.018	14.015	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.050	0.025	15.903	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.021	0.014	18.177	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.087	0.034	20.786	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.063	-0.025	23.847	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.014	0.007	18.677	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.017	-0.051	18.126	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.044	0.007	24.097	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.826	0.886	27.044	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.023	0.000	27.470	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.050	-0.003	29.953	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.102	0.003	31.664	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.024	-0.010	31.170	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.054	0.021	30.268	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.039	0.014	27.427	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.914	0.998	26.571	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.960	0.990	25.568	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.044	0.017	23.082	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.045	-0.042	21.882	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.004	-0.007	21.448	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.014	0.021	19.815	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.006	0.005	16.954	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.019	0.001	16.575	0.045	0.045	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.017	-0.001	17.019	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.975	-0.998	12.592	0.527	0.527	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.032	0.005	12.790	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.015	0.001	12.363	0.117	0.117	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.002	-0.001	12.692	0.077	0.077	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.005	0.004	5.886	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.038	0.019	8.056	0.569	0.569	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.038	-0.017	8.989	0.149	0.149	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.997	1.012	6.573	-1.801	-1.801	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.114	-0.053	3.964	-0.258	-0.023	0.001	-0.055	-0.182	0.000
41	A	41	LYS	1	0.912	0.955	5.983	-0.910	-0.910	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.914	0.969	7.416	-1.721	-1.721	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.051	0.036	10.482	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.060	0.009	13.347	0.071	0.071	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.010	-0.003	16.525	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.013	-0.002	17.145	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.001	-0.037	19.768	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.063	0.028	22.712	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.761	-0.819	24.249	0.160	0.160	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.003	-0.020	20.721	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.098	-0.064	19.413	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.017	-0.012	15.206	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.075	-0.055	18.126	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.046	-0.034	15.911	0.067	0.067	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.853	-0.915	16.039	0.192	0.192	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.946	0.975	17.003	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	74	ASN	0	0.007	-0.012	18.464	0.016	0.016	0.000	0.000	0.000	0.000
58	A	75	LEU	0	0.054	0.047	13.572	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	76	PHE	0	-0.004	0.008	17.234	0.008	0.008	0.000	0.000	0.000	0.000
60	A	77	ASN	0	-0.019	-0.010	20.299	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	78	ASN	0	-0.005	0.007	17.659	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.839	-0.940	20.060	0.096	0.096	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.932	-0.965	17.200	0.087	0.087	0.000	0.000	0.000	0.000
64	A	81	ILE	0	-0.111	-0.045	19.468	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	82	GLN	0	-0.020	0.004	22.119	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	83	ARG	1	0.855	0.927	23.289	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	84	SER	0	0.047	0.017	23.244	0.013	0.013	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.061	0.004	22.323	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.019	0.009	25.153	0.003	0.003	0.000	0.000	0.000	0.000
70	A	87	GLN	0	0.068	0.004	27.191	0.007	0.007	0.000	0.000	0.000	0.000
71	A	88	VAL	0	0.019	0.012	28.761	0.004	0.004	0.000	0.000	0.000	0.000
72	A	89	PHE	0	-0.007	-0.010	24.979	0.003	0.003	0.000	0.000	0.000	0.000
73	A	90	ILE	0	0.019	0.017	23.545	0.007	0.007	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.837	-0.906	25.309	0.137	0.137	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.805	-0.875	27.794	0.106	0.106	0.000	0.000	0.000	0.000
76	A	93	ILE	0	-0.026	-0.020	21.338	0.004	0.004	0.000	0.000	0.000	0.000
77	A	94	TRP	0	0.059	0.023	19.420	0.022	0.022	0.000	0.000	0.000	0.000
78	A	95	SER	0	0.019	0.062	24.507	0.004	0.004	0.000	0.000	0.000	0.000
79	A	96	GLN	0	-0.061	-0.015	23.791	0.002	0.002	0.000	0.000	0.000	0.000
80	A	97	MET	0	0.049	0.006	17.037	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	98	THR	0	-0.049	-0.092	22.553	0.007	0.007	0.000	0.000	0.000	0.000
82	A	99	LYS	1	0.844	0.934	24.937	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.943	-0.974	21.159	0.208	0.208	0.000	0.000	0.000	0.000
84	A	101	GLY	0	-0.007	0.007	22.504	0.007	0.007	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.867	0.933	17.368	-0.272	-0.272	0.000	0.000	0.000	0.000
86	A	103	CYS	0	-0.030	0.008	18.363	0.039	0.039	0.000	0.000	0.000	0.000
87	A	104	LEU	0	-0.003	-0.009	20.781	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	105	PRO	0	0.011	0.004	23.633	0.005	0.005	0.000	0.000	0.000	0.000
89	A	106	ILE	0	-0.007	0.014	23.682	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.729	-0.887	27.574	0.107	0.107	0.000	0.000	0.000	0.000
91	A	108	GLN	0	-0.111	-0.040	28.637	0.008	0.008	0.000	0.000	0.000	0.000
92	A	109	SER	0	-0.026	-0.045	29.059	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	110	GLY	0	0.036	0.037	28.238	0.010	0.010	0.000	0.000	0.000	0.000
94	A	111	ARG	1	0.905	0.938	27.400	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.889	0.957	29.571	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	113	SER	0	0.075	0.017	29.660	0.005	0.005	0.000	0.000	0.000	0.000
97	A	114	SER	0	-0.039	-0.014	31.504	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	115	ASN	0	0.041	0.017	34.583	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	116	THR	0	-0.008	-0.019	33.814	0.004	0.004	0.000	0.000	0.000	0.000
100	A	117	THR	0	-0.003	0.013	33.094	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	118	THR	0	-0.060	0.005	27.753	0.003	0.003	0.000	0.000	0.000	0.000
102	A	119	THR	0	0.006	-0.002	27.438	0.001	0.001	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.900	0.949	23.089	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	121	TYR	0	0.000	-0.009	21.246	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	122	PHE	0	0.017	0.033	17.967	0.014	0.014	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.009	-0.045	14.973	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.005	-0.008	16.489	0.025	0.025	0.000	0.000	0.000	0.000
108	A	125	TRP	0	-0.023	0.001	10.676	0.117	0.117	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.913	0.966	12.960	-0.337	-0.337	0.000	0.000	0.000	0.000
110	A	127	SER	0	0.032	0.005	15.300	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	128	LEU	0	0.075	0.042	18.953	0.006	0.006	0.000	0.000	0.000	0.000
112	A	129	ASP	-1	-0.838	-0.909	21.438	0.124	0.124	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.093	-0.051	17.046	0.008	0.008	0.000	0.000	0.000	0.000
114	A	131	TRP	0	0.035	-0.007	13.136	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	132	ALA	0	0.038	0.019	18.734	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	133	SER	0	-0.062	-0.023	20.208	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.004	0.011	14.496	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	135	ILE	0	0.019	0.005	18.619	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	136	LEU	0	-0.018	-0.020	20.829	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	137	GLN	0	-0.043	-0.025	19.333	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	138	TRP	0	0.023	0.023	19.078	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	139	PHE	0	0.002	-0.025	21.363	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.922	-0.966	24.848	0.011	0.011	0.000	0.000	0.000	0.000
124	A	141	ASP	-1	-0.939	-0.959	20.496	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.028	-0.020	22.174	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	143	GLY	0	-0.032	-0.005	24.382	0.001	0.001	0.000	0.000	0.000	0.000
127	A	144	LYS	1	0.945	0.964	24.814	0.026	0.026	0.000	0.000	0.000	0.000
128	A	145	LEU	0	-0.060	-0.022	28.649	0.007	0.007	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.048	-0.035	29.952	0.005	0.005	0.000	0.000	0.000	0.000
130	A	147	GLN	0	-0.038	-0.013	30.506	0.000	0.000	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.014	-0.019	32.554	0.005	0.005	0.000	0.000	0.000	0.000
132	A	149	ILE	0	0.027	0.037	25.269	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	THR	0	0.024	-0.013	29.165	0.006	0.006	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.023	-0.029	25.858	0.001	0.001	0.000	0.000	0.000	0.000
135	A	152	TYR	0	0.020	0.022	24.601	0.004	0.004	0.000	0.000	0.000	0.000
136	A	153	GLU	-1	-0.905	-0.972	24.140	0.000	0.000	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.047	-0.006	22.462	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	155	SER	0	-0.019	0.004	19.717	0.016	0.016	0.000	0.000	0.000	0.000
139	A	156	GLU	-1	-1.014	-1.045	18.526	0.060	0.060	0.000	0.000	0.000	0.000
140	A	157	GLY	0	0.120	0.076	19.988	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.883	-0.944	21.817	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.979	-1.025	19.342	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.104	-0.052	18.894	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	161	VAL	0	-0.074	0.005	18.456	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	162	ASN	0	0.049	-0.005	11.710	0.018	0.018	0.000	0.000	0.000	0.000
146	A	163	TRP	0	0.018	0.031	12.925	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.949	-1.011	10.003	0.627	0.627	0.000	0.000	0.000	0.000
148	A	165	PHE	0	-0.044	-0.020	12.318	0.065	0.065	0.000	0.000	0.000	0.000
149	A	166	HIS	0	0.069	0.053	14.345	0.010	0.010	0.000	0.000	0.000	0.000
150	A	167	ARG	1	0.859	0.944	15.523	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	168	MET	0	-0.080	0.003	17.142	0.012	0.012	0.000	0.000	0.000	0.000
152	A	169	PRO	0	0.023	0.008	18.605	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.747	-0.897	21.838	0.078	0.078	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.041	-0.014	24.877	0.005	0.005	0.000	0.000	0.000	0.000
155	A	172	LEU	0	0.001	-0.021	20.178	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	173	LEU	0	0.080	0.037	20.696	0.007	0.007	0.000	0.000	0.000	0.000
157	A	174	TYR	0	-0.012	-0.011	22.963	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	175	TYR	0	-0.039	-0.025	24.394	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	176	CYS	0	-0.041	-0.007	20.793	0.013	0.013	0.000	0.000	0.000	0.000
160	A	177	LEU	0	0.061	0.035	23.259	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	178	LYS	1	0.932	0.988	25.986	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	179	PRO	0	0.014	0.001	24.800	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.021	-0.024	25.212	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	181	CYS	0	-0.089	-0.020	28.607	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	182	ASP	-1	-0.878	-0.925	30.856	0.072	0.072	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.881	0.924	27.917	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	184	ASN	0	-0.009	-0.015	32.258	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	185	ARG	1	0.865	0.956	28.980	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.010	0.009	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	187	THR	0	-0.049	-0.019	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	188	MET	0	0.024	0.008	31.109	0.001	0.001	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.023	-0.009	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.893	0.957	34.557	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	191	ASP	-1	-0.841	-0.919	36.576	0.039	0.039	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.923	-0.985	38.428	0.029	0.029	0.000	0.000	0.000	0.000
176	A	193	ASN	0	-0.087	-0.028	38.731	0.000	0.000	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.897	-0.979	38.350	0.045	0.045	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.971	1.012	30.993	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	196	VAL	0	-0.069	-0.034	30.410	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	197	ILE	0	0.012	0.009	31.502	0.004	0.004	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.015	0.010	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.053	-0.020	27.832	0.005	0.005	0.000	0.000	0.000	0.000
183	A	200	LYS	1	0.946	0.993	30.958	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	201	VAL	0	0.043	0.020	27.508	0.002	0.002	0.000	0.000	0.000	0.000

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