FMO DATABASE

FMODB ID: N99LQ

Calculation Name: 4RZA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NAV1

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2116161.027775
FMO2-HF: Nuclear repulsion	2041278.420396
FMO2-HF: Total energy	-74882.607379
FMO2-MP2: Total energy	-75097.890973

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.
-12.655	-7.104	8.104	-5.525	-8.131	0.007

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 : 0.009 / 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	3	ASN	0	0.037	0.031	2.119	-5.678	-0.505	2.586	-3.088	-4.670	-0.001
4	A	4	ARG	1	0.917	0.973	2.110	-5.665	-5.368	5.519	-2.414	-3.403	0.008
5	A	5	THR	0	0.016	-0.015	4.411	-0.456	-0.375	-0.001	-0.023	-0.058	0.000
6	A	6	VAL	0	0.010	0.028	7.432	-0.315	-0.315	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.918	0.937	7.344	0.788	0.788	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.882	-0.929	9.948	-0.544	-0.544	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.016	0.018	12.201	0.081	0.081	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.875	0.940	13.910	0.159	0.159	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.070	-0.037	16.173	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.019	0.005	17.142	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.002	-0.011	18.775	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.011	0.003	20.611	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.025	-0.012	16.089	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.039	0.044	8.915	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.131	0.069	12.764	0.064	0.064	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.019	-0.008	6.840	0.257	0.257	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.145	-0.085	9.432	0.152	0.152	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.049	0.041	13.932	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.005	0.013	14.030	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.831	-0.925	14.489	0.432	0.432	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.970	0.988	10.756	-0.434	-0.434	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.009	-0.009	11.733	0.120	0.120	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.041	0.028	13.481	0.021	0.021	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.894	0.950	9.409	-0.798	-0.798	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.017	-0.008	7.967	0.182	0.182	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.811	0.887	9.557	-0.451	-0.451	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.008	-0.001	10.478	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.042	-0.025	5.995	0.386	0.386	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.831	-0.891	8.090	0.669	0.669	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.034	-0.013	10.135	-0.232	-0.232	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.833	0.878	12.029	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.072	0.026	13.991	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.020	-0.016	6.072	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.810	0.892	8.837	-0.737	-0.737	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.829	-0.888	10.446	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.842	-0.911	13.721	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.059	-0.010	10.876	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.011	0.002	7.235	-0.224	-0.224	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.020	-0.011	9.367	0.038	0.038	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.033	0.004	11.183	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.044	0.006	12.695	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.044	0.007	15.227	0.063	0.063	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.884	-0.944	17.856	-0.225	-0.225	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.014	0.000	16.651	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.031	-0.023	16.240	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.049	0.018	18.647	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.869	-0.927	21.009	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.784	0.877	17.262	0.130	0.130	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.028	-0.030	20.384	0.030	0.030	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.037	-0.011	22.112	0.023	0.023	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.904	-0.929	22.100	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.077	-0.023	20.435	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.908	0.941	24.196	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.052	-0.041	23.443	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.024	0.027	24.602	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.071	0.018	23.771	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.041	0.027	20.790	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.067	-0.044	17.762	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.052	0.026	20.602	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.044	0.018	22.097	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.008	-0.013	22.907	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.017	-0.014	17.198	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.029	-0.014	17.196	0.038	0.038	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.895	0.955	17.496	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.049	0.026	14.337	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.003	0.013	17.613	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.050	0.021	17.686	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.072	0.040	17.851	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.007	0.025	16.354	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.082	-0.043	13.762	0.045	0.045	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.053	0.015	13.696	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.013	0.006	15.848	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.030	-0.015	10.174	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.850	0.924	8.087	0.603	0.603	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.027	0.021	12.253	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.032	-0.011	13.628	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.095	-0.046	6.334	0.445	0.445	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.002	-0.031	10.860	-0.179	-0.179	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.042	0.003	12.666	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.011	0.005	15.862	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.851	-0.904	18.549	-0.198	-0.198	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.879	0.897	21.457	0.080	0.080	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.878	-0.949	24.291	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.102	0.063	21.197	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.052	-0.022	20.634	0.018	0.018	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.054	-0.037	24.655	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.890	-0.943	27.374	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.070	-0.045	21.292	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.051	-0.018	27.058	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.931	0.951	29.428	0.046	0.046	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.000	0.012	30.019	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.849	-0.918	31.995	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.890	-0.918	32.664	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.008	0.000	28.688	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.901	0.944	29.822	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.014	-0.019	25.864	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.051	0.038	24.969	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.823	0.901	25.786	0.025	0.025	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.075	-0.034	26.629	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.001	0.007	19.298	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.033	0.014	22.707	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	-0.002	24.514	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.024	0.006	21.473	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.062	0.013	17.041	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.027	0.024	21.733	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.833	0.913	24.609	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.067	-0.035	19.060	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.060	-0.049	18.967	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.018	0.030	21.780	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.034	-0.038	25.378	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.016	0.001	28.299	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.027	0.015	31.309	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.787	-0.861	28.060	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.028	-0.010	28.479	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.001	-0.008	30.626	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.919	0.968	33.200	0.043	0.043	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.035	-0.033	30.150	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.006	0.006	28.379	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.867	-0.924	32.543	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.038	-0.015	35.160	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.023	-0.006	31.416	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.030	-0.048	35.717	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.094	-0.051	38.153	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.759	-0.839	35.053	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.040	0.015	37.489	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.731	0.845	34.137	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.915	0.951	36.160	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.028	-0.012	30.219	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.951	0.980	30.074	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.042	0.025	28.346	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.064	-0.031	24.642	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.013	0.008	26.371	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.858	0.883	22.163	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.059	-0.052	26.244	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.018	-0.001	26.891	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.890	-0.913	27.861	0.057	0.057	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.056	-0.047	26.788	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.834	-0.897	31.437	0.059	0.059	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.092	-0.064	32.815	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.035	0.041	31.618	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.037	0.005	35.299	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.017	-0.016	32.533	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.837	-0.930	33.593	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.827	-0.906	35.240	0.032	0.032	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.002	-0.006	25.528	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.023	-0.021	30.738	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.769	-0.853	32.532	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.922	-0.962	30.598	0.064	0.064	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.067	-0.035	26.341	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.040	-0.020	29.693	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.777	0.879	32.385	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.019	0.029	30.573	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.936	-0.964	28.706	0.090	0.090	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.880	0.928	24.060	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.112	0.067	24.932	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.056	-0.006	22.113	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.829	-0.901	20.990	0.189	0.189	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.017	-0.007	18.679	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.033	-0.020	21.239	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.011	0.012	22.556	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.014	0.026	22.081	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.957	0.965	24.517	-0.076	-0.076	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.062	0.039	27.000	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.007	0.009	27.817	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.985	0.972	29.697	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.909	0.960	32.349	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.049	0.006	31.702	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.046	-0.025	27.056	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.030	0.032	27.180	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.929	-0.982	21.491	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.834	-0.900	20.874	-0.165	-0.165	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.013	-0.020	23.677	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.939	-0.962	24.610	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.086	-0.048	23.441	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.015	0.006	27.501	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.929	-0.968	30.934	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.063	-0.009	32.625	0.005	0.005	0.000	0.000	0.000	0.000

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