FMO DATABASE

FMODB ID: 5JZ8Z

Calculation Name: 2IU5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CIV9

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2073182.798846
FMO2-HF: Nuclear repulsion	1998115.845064
FMO2-HF: Total energy	-75066.953782
FMO2-MP2: Total energy	-75288.353707

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.
-56.06	-50.756	20.47	-12.804	-12.968	-0.117

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 : -0.046 / q_NPA : -0.025

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	LYS	1	0.932	0.949	3.783	-5.255	-3.119	-0.030	-1.081	-1.025	0.004
4	A	4	SER	0	-0.030	-0.013	3.588	-2.599	-1.470	0.195	-0.499	-0.825	0.005
5	A	5	ILE	0	-0.007	-0.007	2.562	-1.263	0.174	0.947	-0.458	-1.926	0.000
6	A	6	ILE	0	0.052	0.044	5.660	-0.831	-0.831	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.020	-0.024	8.072	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.043	0.024	7.529	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.861	0.930	2.756	5.190	6.016	0.039	-0.370	-0.495	0.001
10	A	10	ILE	0	-0.035	-0.007	8.803	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.031	-0.020	12.365	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.042	0.017	10.482	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.812	0.897	11.729	0.595	0.595	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.017	0.010	13.254	0.068	0.068	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.003	-0.013	15.721	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.879	0.920	9.748	1.695	1.695	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.816	-0.888	16.423	-0.444	-0.444	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.065	-0.024	18.732	0.046	0.046	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.016	0.013	19.208	0.063	0.063	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.006	0.022	20.101	0.032	0.032	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.040	-0.030	22.344	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.039	-0.011	24.490	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.014	25.130	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.128	0.039	20.345	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.003	0.002	24.130	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.075	-0.042	26.372	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.001	0.031	21.455	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.030	-0.042	23.506	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.060	0.011	20.030	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.012	-0.008	21.810	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.806	-0.849	24.031	-0.179	-0.179	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.040	0.025	17.293	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.043	-0.007	17.570	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.062	-0.040	20.619	0.039	0.039	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.041	-0.026	19.678	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.014	0.006	16.848	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.869	0.954	18.411	0.130	0.130	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.013	0.015	15.384	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.961	0.971	19.838	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	40	ARG	1	1.011	0.983	20.824	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.042	0.013	20.861	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.025	-0.014	16.318	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.059	0.026	16.353	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.009	-0.008	16.039	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.095	-0.029	15.490	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.068	-0.031	10.792	0.112	0.112	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.044	0.026	9.805	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.063	-0.039	15.033	0.070	0.070	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.026	-0.032	17.679	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.039	-0.010	17.298	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.914	-0.933	17.310	-0.413	-0.413	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.783	-0.886	14.378	-0.343	-0.343	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.058	-0.019	12.007	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.010	-0.010	12.577	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.005	-0.002	13.224	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.039	0.012	4.657	-0.148	-0.038	-0.001	-0.005	-0.103	0.000
57	A	57	ILE	0	-0.036	-0.021	8.560	-0.478	-0.478	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.013	-0.006	10.136	-0.278	-0.278	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.936	-0.975	7.862	-1.521	-1.521	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.085	-0.042	4.243	-1.940	-1.822	-0.001	-0.025	-0.092	0.000
61	A	61	ASP	-1	-0.743	-0.831	6.276	-3.267	-3.267	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.002	-0.016	8.178	0.115	0.115	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.040	0.030	5.595	0.244	0.244	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.794	-0.903	1.894	-19.431	-20.794	9.091	-4.463	-3.265	-0.051
65	A	65	LEU	0	-0.063	-0.023	5.454	1.089	1.089	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.047	-0.019	8.844	0.483	0.483	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.045	-0.045	7.885	0.317	0.317	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.902	-0.920	1.871	-27.120	-26.278	10.231	-5.900	-5.173	-0.076
69	A	69	ASN	0	-0.002	-0.020	5.047	1.024	1.093	-0.001	-0.003	-0.064	0.000
70	A	70	SER	0	-0.042	-0.025	7.387	0.091	0.091	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.946	-0.959	10.362	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.032	-0.017	13.136	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.063	-0.080	16.299	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.081	0.044	14.137	0.041	0.041	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.013	0.016	15.004	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.017	-0.008	16.411	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.014	0.012	14.813	0.021	0.021	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.725	-0.838	11.206	-0.958	-0.958	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.001	0.009	13.719	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.040	-0.012	16.768	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.005	-0.014	11.337	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.041	0.033	12.969	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.038	-0.030	14.424	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.829	0.876	15.921	0.452	0.452	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.019	-0.008	11.732	0.087	0.087	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.001	-0.009	14.658	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.742	-0.863	17.392	-0.402	-0.402	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.971	-0.962	14.623	-0.704	-0.704	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.122	-0.076	14.520	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.058	0.043	17.866	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.009	-0.005	21.101	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.006	-0.004	15.562	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.047	-0.010	13.642	0.033	0.033	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.061	-0.028	20.325	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.791	0.878	22.802	0.409	0.409	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.012	0.013	18.475	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.004	-0.009	21.892	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.082	-0.027	24.313	0.034	0.034	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.070	-0.034	23.071	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.804	-0.901	20.049	-0.522	-0.522	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.903	0.944	23.363	0.332	0.332	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.054	-0.039	21.630	0.038	0.038	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.062	0.044	16.158	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.827	-0.899	19.791	-0.443	-0.443	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.027	-0.026	21.407	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.048	0.038	11.801	0.028	0.028	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.011	-0.003	16.682	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.006	-0.014	18.178	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.026	0.019	15.096	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.007	12.381	-0.224	-0.224	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.016	-0.008	15.252	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.925	-0.982	18.228	-0.486	-0.486	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.001	0.014	12.714	0.139	0.139	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.022	-0.009	14.693	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.049	-0.043	16.221	0.070	0.070	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.832	-0.910	16.804	-0.501	-0.501	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.757	0.856	12.037	0.953	0.953	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.023	-0.018	16.334	0.075	0.075	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.010	-0.003	19.310	0.063	0.063	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.006	0.001	14.733	0.049	0.049	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.753	-0.874	16.176	-0.513	-0.513	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.010	0.003	19.018	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.781	-0.866	22.459	-0.211	-0.211	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.794	0.919	15.964	0.415	0.415	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.805	0.921	22.444	0.229	0.229	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.035	-0.025	24.475	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.885	-0.923	27.145	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.078	-0.064	26.458	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.071	-0.030	30.507	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.073	-0.039	25.373	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.002	-0.049	30.433	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.861	-0.950	27.128	-0.209	-0.209	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.066	-0.028	27.882	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.808	-0.877	29.696	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.893	0.941	24.708	0.218	0.218	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.021	0.024	24.898	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.050	-0.024	25.971	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.026	0.012	25.744	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	CYS	0	0.002	0.009	21.431	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.949	0.964	23.639	0.287	0.287	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.065	-0.017	25.129	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.009	-0.035	24.715	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.034	0.039	21.379	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.001	-0.001	22.907	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.008	0.001	25.641	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.025	0.003	21.346	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	CYS	0	0.001	0.035	22.264	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.031	-0.011	23.315	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.019	0.010	25.985	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.004	-0.022	21.118	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.870	0.933	23.652	0.390	0.390	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.906	-0.935	24.511	-0.276	-0.276	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.033	-0.030	24.961	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.016	0.012	20.214	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.024	-0.019	24.371	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.823	0.902	27.263	0.291	0.291	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.019	0.017	26.758	0.022	0.022	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.156	-0.083	27.389	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.017	-0.011	24.077	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.045	-0.021	20.376	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.775	-0.844	21.036	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.883	0.942	22.702	0.307	0.307	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.024	-0.012	24.868	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.023	-0.020	19.600	0.024	0.024	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.020	0.004	23.931	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.015	-0.015	26.656	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.035	0.020	22.936	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.047	0.024	22.190	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.022	-0.015	24.785	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.014	-0.005	28.314	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.002	0.020	22.313	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.013	-0.001	24.767	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.044	-0.018	27.470	0.019	0.019	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.054	-0.034	28.339	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.022	0.003	24.184	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.827	0.901	28.494	0.178	0.178	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.041	-0.016	31.282	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.008	0.012	30.421	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.835	-0.876	29.840	-0.159	-0.159	0.000	0.000	0.000	0.000

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