FMO DATABASE

FMODB ID: 3J6JL

Calculation Name: 2BM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BM7

Chain ID: A

ChEMBL ID:

UniProt ID: I6YBX3

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1819147.237776
FMO2-HF: Nuclear repulsion	1748893.882826
FMO2-HF: Total energy	-70253.35495
FMO2-MP2: Total energy	-70453.488172

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-7.25	0.472	4.739	-4.785	-7.678	-0.014

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.005

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	5	VAL	0	0.020	-0.012	2.986	0.190	2.651	0.067	-1.088	-1.440	0.003
4	A	6	ASP	-1	-0.810	-0.855	5.662	0.469	0.469	0.000	0.000	0.000	0.000
5	A	7	CYS	0	-0.046	-0.024	7.850	-0.448	-0.448	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.904	-0.947	10.687	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.035	-0.023	7.529	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.021	-0.006	13.262	0.091	0.091	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.004	0.004	16.992	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.764	0.871	10.504	0.650	0.650	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.777	-0.884	16.358	-0.165	-0.165	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.026	-0.016	9.473	-0.104	-0.104	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.787	0.870	14.474	0.152	0.152	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.844	-0.910	17.251	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.820	-0.885	10.855	-0.603	-0.603	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.845	-0.892	11.741	0.109	0.109	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.009	-0.010	7.074	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.032	-0.047	8.258	0.258	0.258	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.885	0.941	7.315	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.017	0.023	2.542	-0.021	0.624	0.555	-0.411	-0.789	-0.001
21	A	23	HIS	0	-0.029	-0.017	2.258	-3.033	-1.163	2.295	-1.164	-3.001	0.006
22	A	24	THR	0	0.014	0.006	2.528	-4.556	-1.938	1.823	-2.118	-2.324	-0.022
23	A	25	GLU	-1	-0.854	-0.921	4.716	3.722	3.850	-0.001	-0.004	-0.124	0.000
24	A	26	ARG	1	0.745	0.836	6.846	-2.246	-2.246	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.004	0.022	7.303	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.016	-0.022	9.407	0.183	0.183	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.012	0.013	7.215	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.013	-0.012	13.326	0.113	0.113	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.827	-0.910	17.154	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.052	-0.011	14.906	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.769	-0.859	16.894	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.043	0.006	10.789	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.017	-0.005	15.726	0.049	0.049	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.043	-0.025	18.485	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.060	0.001	12.173	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.060	-0.047	14.224	0.110	0.110	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.022	-0.001	8.757	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.002	0.016	11.661	0.131	0.131	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.884	-0.964	10.224	0.448	0.448	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.031	0.020	7.891	0.253	0.253	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.034	-0.030	6.862	-0.458	-0.458	0.000	0.000	0.000	0.000
42	A	44	HIS	1	0.839	0.899	6.980	-0.625	-0.625	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.881	0.929	8.339	-1.869	-1.869	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.047	0.028	9.739	0.072	0.072	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.019	-0.031	9.228	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.052	-0.037	11.659	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.019	0.010	9.629	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.943	0.980	15.107	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.037	-0.034	18.526	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.065	0.001	16.387	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.012	0.004	18.643	0.034	0.034	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.002	-0.005	14.142	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.864	-0.944	19.365	0.037	0.037	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.799	0.865	21.144	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.006	-0.002	15.304	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.050	-0.024	16.339	0.019	0.019	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.060	0.015	13.345	0.014	0.014	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.006	0.013	15.271	0.059	0.059	0.000	0.000	0.000	0.000
59	A	61	HIS	0	-0.017	-0.029	14.877	0.037	0.037	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.010	0.015	12.074	0.093	0.093	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.054	-0.040	11.004	-0.198	-0.198	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.005	-0.011	11.352	0.288	0.288	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.019	-0.001	12.386	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.012	0.030	13.206	0.289	0.289	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.088	-0.010	12.671	0.087	0.087	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.019	-0.013	15.237	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.021	0.009	14.985	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.003	0.008	18.583	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.045	0.018	21.229	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.050	-0.020	18.443	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.023	-0.015	21.067	0.014	0.014	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.004	-0.006	17.184	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.023	0.021	22.288	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.007	0.005	23.551	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.007	0.028	20.076	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.854	0.923	19.470	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.011	0.004	18.869	0.034	0.034	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.821	0.920	20.326	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.004	-0.013	19.586	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.005	-0.003	15.559	0.014	0.014	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.006	0.006	15.138	-0.089	-0.089	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.008	0.000	15.847	0.096	0.096	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.812	-0.916	15.637	0.853	0.853	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.797	-0.880	17.009	0.618	0.618	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.002	-0.004	16.814	0.074	0.074	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.815	-0.882	19.268	0.256	0.256	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.044	0.004	19.477	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.001	-0.011	22.746	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.015	-0.030	24.477	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.030	0.024	22.722	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.022	-0.026	24.161	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.048	0.018	22.261	0.008	0.008	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.012	0.024	25.778	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.008	0.004	28.404	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.083	-0.043	24.289	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.780	-0.860	26.225	0.165	0.165	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.061	0.006	23.733	0.016	0.016	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.809	0.878	25.951	-0.129	-0.129	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.009	-0.005	27.127	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.029	0.003	21.631	0.014	0.014	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.012	0.006	22.799	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.034	0.005	22.751	0.030	0.030	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.009	-0.028	24.697	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.017	0.005	24.018	0.036	0.036	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.067	-0.008	22.307	0.028	0.028	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.780	0.868	21.398	-0.432	-0.432	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.012	-0.018	24.727	0.013	0.013	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.917	0.950	27.385	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.887	-0.948	28.523	0.122	0.122	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.027	0.001	25.973	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.027	-0.020	28.371	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.010	-0.006	27.782	0.010	0.010	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.008	0.010	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.882	-0.944	32.184	0.086	0.086	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.064	-0.031	27.871	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.816	-0.896	30.110	0.129	0.129	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.059	0.016	27.607	0.015	0.015	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.864	0.924	30.427	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.803	0.861	31.290	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.053	0.027	27.239	0.007	0.007	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.034	-0.019	27.318	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.047	0.017	27.433	0.022	0.022	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.921	0.969	29.188	-0.232	-0.232	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.027	0.010	28.761	0.022	0.022	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.019	0.019	28.045	0.011	0.011	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.772	-0.862	28.619	0.179	0.179	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.010	-0.007	29.508	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.021	-0.034	31.889	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.024	0.008	32.819	0.005	0.005	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.045	-0.005	31.712	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.840	0.909	32.158	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.038	-0.015	33.417	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.022	-0.012	35.500	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.071	0.046	36.524	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.033	0.004	33.543	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.824	0.903	33.734	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.048	0.007	32.261	0.011	0.011	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.766	-0.858	35.178	0.116	0.116	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.859	-0.923	35.659	0.138	0.138	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.026	0.004	32.788	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.814	-0.879	31.832	0.186	0.186	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.053	0.024	32.293	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.823	0.890	34.510	-0.175	-0.175	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.023	0.000	33.689	0.015	0.015	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.058	-0.003	32.509	0.006	0.006	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.013	0.009	33.045	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.006	-0.016	33.982	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.779	-0.873	36.554	0.122	0.122	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.022	-0.037	39.173	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.012	0.008	38.936	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.049	0.059	35.214	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.016	-0.010	39.019	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.823	0.894	42.284	-0.085	-0.085	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.034	-0.023	39.497	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.044	0.044	37.168	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.077	-0.059	38.280	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.042	-0.003	38.240	0.008	0.008	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.005	0.001	40.338	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.043	0.014	40.269	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.038	-0.010	37.975	0.007	0.007	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.829	0.912	34.435	-0.172	-0.172	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.049	0.029	37.119	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.836	-0.925	38.218	0.151	0.151	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.021	0.000	40.723	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.864	-0.922	41.460	0.118	0.118	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.042	-0.044	35.997	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.004	0.002	41.780	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.001	-0.002	44.930	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.022	0.008	43.207	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	PHE	0	0.015	0.009	43.625	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.007	0.007	45.752	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.051	0.032	47.937	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.059	-0.018	45.539	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	176	HIS	1	0.792	0.880	46.212	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.016	0.019	50.610	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.025	-0.003	52.823	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	CYS	0	-0.017	-0.008	52.858	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.004	0.002	50.934	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)