FMO DATABASE

FMODB ID: 2N3JR

Calculation Name: 1YPY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YPY

Chain ID: A

ChEMBL ID:

UniProt ID: P07612

Base Structure: X-ray

Registration Date: 2023-09-23

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	-1790160.209824
FMO2-HF: Nuclear repulsion	1720621.141709
FMO2-HF: Total energy	-69539.068115
FMO2-MP2: Total energy	-69737.107369

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:4:ALA)

Summations of interaction energy for fragment #1(A:4: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.
-6.822	-4.085	8.961	-4.107	-7.593	0.013

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / 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	6	SER	0	0.052	0.030	3.054	-1.493	0.243	0.015	-0.795	-0.958	0.001
4	A	7	ILE	0	0.015	0.010	2.185	-2.239	-1.500	3.607	-1.696	-2.650	0.008
5	A	8	GLN	0	0.009	0.004	3.616	-1.452	-0.855	0.001	-0.238	-0.359	0.000
6	A	9	THR	0	0.019	0.003	5.330	0.203	0.322	-0.001	-0.007	-0.111	0.000
7	A	10	THR	0	-0.017	-0.011	7.511	0.012	0.012	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.002	-0.001	6.730	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.014	0.018	8.958	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.014	-0.007	11.163	0.031	0.031	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.001	0.002	11.989	0.005	0.005	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.002	0.005	12.887	0.014	0.014	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.889	-0.935	14.600	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.823	0.903	16.630	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.018	0.003	15.794	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.027	-0.021	18.287	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.031	-0.007	20.693	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.783	0.923	22.052	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.007	-0.013	21.885	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.976	-0.989	24.884	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.074	-0.036	25.698	0.008	0.008	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.902	-0.954	27.168	0.024	0.024	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.023	-0.004	27.295	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.069	-0.031	29.224	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.012	0.019	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.069	0.014	27.681	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.019	0.010	25.398	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.037	-0.022	26.897	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.045	-0.012	29.920	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.898	0.941	30.142	0.047	0.047	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.034	0.011	24.573	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.831	-0.881	30.245	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.059	-0.030	27.067	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.807	-0.899	26.743	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.026	-0.020	20.684	0.003	0.003	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.002	-0.007	24.157	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.069	-0.042	22.508	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.027	0.003	13.563	0.012	0.012	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.013	-0.010	16.619	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.027	0.009	11.370	0.017	0.017	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.900	0.943	15.410	0.118	0.118	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.038	-0.010	12.933	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.003	-0.009	11.892	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.044	-0.031	10.671	0.083	0.083	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.072	0.036	8.791	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	49	CYS	0	-0.068	-0.025	7.876	-0.324	-0.324	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.005	0.017	9.556	0.187	0.187	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.012	-0.010	11.487	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.004	0.007	13.821	0.028	0.028	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.005	-0.004	16.169	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.838	0.933	17.578	0.154	0.154	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.013	-0.029	20.349	0.003	0.003	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.013	0.008	22.773	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.040	0.021	27.458	0.001	0.001	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.022	-0.019	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.860	-0.914	32.372	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.027	0.004	29.304	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.826	-0.904	28.706	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.055	0.030	29.293	0.004	0.004	0.000	0.000	0.000	0.000
60	A	64	GLN	0	0.023	0.026	25.573	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.038	-0.019	24.094	0.002	0.002	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.876	-0.935	24.438	0.033	0.033	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.014	-0.005	24.243	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.006	-0.017	19.030	0.006	0.006	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.006	-0.012	19.919	0.016	0.016	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.006	0.013	21.033	0.015	0.015	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.049	0.023	18.560	0.015	0.015	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.008	0.005	16.418	0.021	0.021	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.001	-0.005	16.980	0.043	0.043	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.816	-0.874	19.138	0.083	0.083	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.020	-0.025	13.139	0.010	0.010	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.023	-0.034	14.428	0.066	0.066	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.023	-0.040	15.730	0.036	0.036	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.006	0.020	17.190	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.035	0.008	10.740	0.025	0.025	0.000	0.000	0.000	0.000
76	A	80	THR	0	0.039	0.011	12.235	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.028	-0.011	13.713	0.052	0.052	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.937	-0.959	10.198	0.653	0.653	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.028	0.005	8.228	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.812	0.902	10.384	-0.226	-0.226	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.002	-0.003	12.715	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.009	0.001	8.230	0.024	0.024	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.002	-0.013	10.911	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	88	PRO	0	-0.021	-0.003	12.705	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.020	0.010	12.131	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	90	MET	0	0.008	0.034	8.194	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.020	-0.014	12.408	-0.086	-0.086	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.057	-0.014	16.014	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.012	-0.011	13.612	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	94	ALA	0	-0.029	-0.010	13.471	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.056	-0.038	15.549	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.034	0.006	18.738	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.012	0.005	19.576	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	98	GLN	0	0.007	0.003	19.633	0.028	0.028	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.021	-0.037	18.660	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.003	0.000	19.790	0.017	0.017	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.059	0.012	16.244	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.008	0.006	18.783	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.057	-0.029	21.906	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.024	0.041	16.443	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.026	0.012	19.822	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.895	0.928	21.360	-0.123	-0.123	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.738	-0.839	21.803	0.119	0.119	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.015	0.010	17.920	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.856	-0.920	21.070	0.059	0.059	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.011	-0.016	24.076	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.030	0.025	20.618	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.033	0.009	21.372	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.865	0.938	24.077	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.013	-0.007	27.319	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.041	-0.015	23.815	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	CYS	0	-0.109	-0.042	20.826	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.029	-0.022	26.666	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.044	0.007	29.648	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.033	0.012	30.856	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.125	-0.042	30.871	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.010	-0.020	26.763	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.024	-0.029	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.818	-0.887	31.797	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.050	-0.014	28.400	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.982	0.991	32.417	0.025	0.025	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.006	-0.013	30.590	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.778	0.881	30.726	0.037	0.037	0.000	0.000	0.000	0.000
124	A	128	ILE	0	0.028	0.021	27.632	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.005	0.012	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	ASN	0	0.019	0.027	23.366	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.019	-0.010	17.356	0.012	0.012	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.023	-0.015	18.642	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	133	ILE	0	-0.016	-0.006	12.805	0.028	0.028	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.855	-0.918	14.738	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.849	-0.923	11.756	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.018	0.006	4.053	0.057	0.220	-0.001	-0.023	-0.139	0.000
133	A	138	GLY	0	0.047	0.026	4.743	-0.861	-0.793	-0.001	-0.007	-0.060	0.000
134	A	139	ALA	0	-0.015	0.005	4.962	0.360	0.360	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.044	0.001	6.788	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	141	GLY	0	-0.012	-0.002	9.760	0.013	0.013	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.069	-0.043	5.295	0.177	0.177	0.000	0.000	0.000	0.000
138	A	143	PRO	0	-0.015	0.019	5.738	-0.373	-0.373	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.009	-0.022	4.303	-0.620	-0.515	-0.001	-0.022	-0.082	0.000
140	A	145	ASN	0	-0.048	-0.025	6.188	0.510	0.510	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.007	-0.007	6.826	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.783	-0.895	10.318	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.023	-0.018	13.817	0.033	0.033	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.020	0.004	16.198	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.028	-0.030	18.768	0.022	0.022	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.050	-0.008	22.067	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.040	0.015	24.394	0.006	0.006	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.006	-0.019	26.552	0.005	0.005	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.023	-0.005	26.066	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.810	0.909	25.737	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.049	0.030	24.517	0.005	0.005	0.000	0.000	0.000	0.000
152	A	157	ASN	0	0.049	0.002	21.665	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.060	0.027	20.557	0.006	0.006	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.010	0.010	16.824	0.012	0.012	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.926	0.961	16.200	0.053	0.053	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.005	0.011	16.092	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.039	0.017	13.878	0.025	0.025	0.000	0.000	0.000	0.000
158	A	164	MET	0	-0.010	0.019	11.858	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	165	GLN	0	-0.007	-0.008	11.548	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.016	0.007	11.932	0.010	0.010	0.000	0.000	0.000	0.000
161	A	167	THR	0	-0.017	-0.018	7.035	0.135	0.135	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.033	-0.039	6.886	0.008	0.008	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.892	0.956	7.931	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.047	0.023	6.199	0.042	0.042	0.000	0.000	0.000	0.000
165	A	171	THR	0	-0.060	-0.041	3.100	-0.054	0.446	0.042	-0.140	-0.403	0.000
166	A	172	THR	0	-0.028	-0.024	4.273	-0.513	-0.414	-0.001	-0.007	-0.090	0.000
167	A	173	GLN	0	-0.053	-0.046	7.118	0.096	0.096	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.042	-0.019	2.401	-0.111	-1.603	5.302	-1.167	-2.644	0.004
169	A	175	ALA	0	-0.030	0.010	4.893	-0.379	-0.276	-0.001	-0.005	-0.097	0.000
170	A	176	PRO	0	-0.036	-0.010	6.164	0.248	0.248	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.973	0.986	8.708	-0.169	-0.169	0.000	0.000	0.000	0.000
172	A	178	GLN	0	-0.013	-0.022	11.994	0.037	0.037	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.028	0.017	14.896	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.007	-0.003	17.905	0.012	0.012	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.015	0.007	16.686	0.008	0.008	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.038	-0.002	17.708	0.014	0.014	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.011	0.001	16.101	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	184	VAL	0	-0.001	0.003	15.472	0.005	0.005	0.000	0.000	0.000	0.000
179	A	185	GLN	0	0.013	0.005	15.862	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)