FMO DATABASE

FMODB ID: 76V2K

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	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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1790083.419326
FMO2-HF: Nuclear repulsion	1720545.42072
FMO2-HF: Total energy	-69537.998606
FMO2-MP2: Total energy	-69736.176754

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.
11.086	-4.956	35.171	-8.568	-10.559	1.7347234759768E-18

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 : 0.094 / q_NPA : 0.054

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	0.009	0.009	3.108	-2.563	0.245	0.016	-1.449	-1.374	0.006
4	A	7	ILE	0	0.028	0.016	2.126	-0.036	-1.177	6.835	-2.321	-3.374	0.006
5	A	8	GLN	0	0.026	0.014	3.659	0.965	1.625	0.002	-0.260	-0.401	0.000
6	A	9	THR	0	0.025	0.008	5.367	0.845	0.953	-0.001	-0.005	-0.102	0.000
7	A	10	THR	0	-0.008	-0.006	7.334	0.525	0.525	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.017	0.000	6.312	0.300	0.300	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.021	0.012	8.997	0.253	0.253	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.014	0.003	11.200	0.199	0.199	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.005	-0.005	12.041	0.115	0.115	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.008	-0.001	12.922	0.121	0.121	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.889	-0.945	14.633	-0.309	-0.309	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.791	0.866	16.667	0.389	0.389	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.016	0.003	15.781	0.047	0.047	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.006	-0.002	18.469	0.050	0.050	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.003	0.000	20.797	0.035	0.035	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.871	0.969	22.094	0.250	0.250	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.018	-0.019	21.956	0.023	0.023	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.978	-0.989	24.918	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.078	-0.038	26.234	0.015	0.015	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.951	-0.981	27.104	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.032	-0.009	27.363	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.078	-0.032	29.256	0.006	0.006	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.007	0.012	26.756	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.077	0.038	27.729	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.017	0.008	25.438	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.036	-0.019	26.915	0.004	0.004	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.057	-0.039	29.920	0.014	0.014	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.893	0.939	30.156	0.071	0.071	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.024	0.014	24.592	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.861	-0.910	30.255	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.072	-0.034	26.912	0.008	0.008	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.863	-0.942	26.768	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.029	-0.023	20.710	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.006	-0.002	24.152	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.049	-0.035	22.450	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.030	0.005	13.564	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.012	-0.012	16.588	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.018	0.002	11.188	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.889	0.942	15.378	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	45	GLN	0	0.001	0.019	14.095	0.038	0.038	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.012	-0.011	12.029	0.144	0.144	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.032	-0.024	11.053	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.070	0.036	8.813	0.245	0.245	0.000	0.000	0.000	0.000
46	A	49	CYS	0	-0.090	-0.039	7.918	-0.167	-0.167	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.022	0.017	9.520	0.119	0.119	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.017	-0.013	11.471	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.001	0.009	13.805	0.030	0.030	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.007	-0.001	16.167	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.921	0.986	18.854	0.312	0.312	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.005	-0.002	20.358	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.015	0.002	22.782	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.070	0.036	27.476	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.022	-0.021	30.311	0.004	0.004	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.848	-0.907	32.408	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.022	-0.002	29.327	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.923	-0.966	28.731	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.054	0.027	29.324	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.001	0.011	25.638	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.023	-0.013	23.908	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.887	-0.938	24.469	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.004	-0.001	24.200	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.008	-0.017	19.083	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.011	-0.021	19.955	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.002	0.019	20.840	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.038	0.019	18.534	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.001	-0.003	16.263	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.017	-0.005	16.590	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.792	-0.884	18.563	-0.276	-0.276	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.028	-0.018	12.756	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.026	-0.033	13.558	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.051	-0.044	15.023	0.013	0.013	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.006	0.006	16.569	0.028	0.028	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.049	-0.003	10.361	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	80	THR	0	0.039	0.014	12.086	0.075	0.075	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.020	-0.015	13.662	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.930	-0.958	10.252	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.025	0.000	8.056	0.192	0.192	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.884	0.950	10.283	0.262	0.262	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.001	-0.001	12.598	0.039	0.039	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.010	0.000	8.129	0.117	0.117	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.005	-0.012	10.412	0.056	0.056	0.000	0.000	0.000	0.000
84	A	88	PRO	0	-0.014	-0.003	11.821	0.040	0.040	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.018	0.012	11.775	0.014	0.014	0.000	0.000	0.000	0.000
86	A	90	MET	0	0.006	0.027	7.482	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.033	-0.004	12.049	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.047	0.002	15.560	0.012	0.012	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.014	-0.015	13.751	0.006	0.006	0.000	0.000	0.000	0.000
90	A	94	ALA	0	-0.053	-0.026	13.482	0.010	0.010	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.030	-0.015	15.596	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.036	0.006	18.631	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.013	0.001	19.322	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.001	-0.010	19.209	0.019	0.019	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.002	-0.002	17.743	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	100	SER	0	0.002	-0.002	19.034	0.017	0.017	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.059	0.014	15.715	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.017	-0.004	18.116	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.053	-0.024	20.977	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.014	0.035	15.731	0.003	0.003	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.037	0.017	18.954	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.909	0.952	20.647	0.057	0.057	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.762	-0.887	21.030	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.008	0.006	17.778	0.006	0.006	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.929	-0.969	20.619	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.013	-0.011	23.704	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.018	0.022	20.630	0.012	0.012	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.029	0.006	21.501	0.008	0.008	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.912	0.971	23.998	0.115	0.115	0.000	0.000	0.000	0.000
110	A	114	GLN	0	0.029	0.014	27.156	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.033	0.011	23.861	0.012	0.012	0.000	0.000	0.000	0.000
112	A	116	CYS	0	-0.111	-0.040	20.836	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.049	-0.036	26.682	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.033	-0.015	29.695	0.006	0.006	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.070	0.044	30.866	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.089	-0.027	30.823	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.025	-0.021	27.126	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.032	-0.042	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.846	-0.909	31.807	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.057	-0.007	28.656	0.005	0.005	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.979	0.984	32.419	0.038	0.038	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.015	-0.026	30.364	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.834	0.925	30.725	0.051	0.051	0.000	0.000	0.000	0.000
124	A	128	ILE	0	0.036	0.024	27.593	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.014	0.013	24.518	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	ASN	0	0.017	0.033	23.351	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.033	-0.017	17.326	0.009	0.009	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.015	-0.010	18.648	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	ILE	0	-0.034	-0.016	12.901	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.893	-0.956	14.834	0.274	0.274	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.901	-0.952	12.371	0.514	0.514	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.028	0.009	4.309	-0.571	-0.449	-0.001	-0.020	-0.101	0.000
133	A	138	GLY	0	0.043	0.025	4.766	0.125	0.194	-0.001	-0.007	-0.061	0.000
134	A	139	ALA	0	-0.019	0.004	4.978	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.036	0.002	6.785	-0.249	-0.249	0.000	0.000	0.000	0.000
136	A	141	GLY	0	-0.005	-0.005	9.749	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.064	-0.035	5.348	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	PRO	0	-0.027	0.010	5.748	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.004	-0.021	4.419	-0.828	-0.736	-0.001	-0.017	-0.074	0.000
140	A	145	ASN	0	-0.043	-0.023	6.166	0.561	0.561	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.003	-0.015	6.975	-0.208	-0.208	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.836	-0.931	10.319	-0.296	-0.296	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.036	-0.020	13.823	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.033	0.009	16.204	0.029	0.029	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.033	-0.032	18.783	0.019	0.019	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.048	-0.001	22.078	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.044	0.013	24.411	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.002	-0.017	26.595	0.015	0.015	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.020	-0.014	26.078	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.909	0.973	25.748	0.076	0.076	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.062	0.036	24.540	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	157	ASN	0	0.044	0.009	21.674	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.063	0.027	20.593	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.015	0.009	16.942	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.942	0.962	16.214	0.010	0.010	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.004	0.014	16.098	0.008	0.008	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.036	0.014	13.870	0.004	0.004	0.000	0.000	0.000	0.000
158	A	164	MET	0	-0.012	0.020	11.855	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	165	GLN	0	0.000	-0.012	11.548	0.014	0.014	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.017	0.003	11.768	0.078	0.078	0.000	0.000	0.000	0.000
161	A	167	THR	0	-0.008	-0.015	7.017	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.029	-0.028	6.889	0.037	0.037	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.972	1.014	8.090	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.036	0.013	5.750	0.269	0.269	0.000	0.000	0.000	0.000
165	A	171	THR	0	-0.050	-0.040	3.195	0.070	0.624	0.027	-0.192	-0.389	0.001
166	A	172	THR	0	-0.027	-0.019	4.798	0.882	0.982	-0.001	-0.006	-0.093	0.000
167	A	173	GLN	0	-0.048	-0.042	7.714	-0.111	-0.111	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.028	-0.011	2.025	11.028	-8.482	28.297	-4.288	-4.498	-0.013
169	A	175	ALA	0	-0.032	0.006	5.057	0.079	0.175	-0.001	-0.003	-0.092	0.000
170	A	176	PRO	0	-0.037	-0.011	6.317	-0.515	-0.515	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.980	0.985	8.763	-0.733	-0.733	0.000	0.000	0.000	0.000
172	A	178	GLN	0	0.003	-0.022	12.106	-0.154	-0.154	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.034	0.026	14.971	0.022	0.022	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.008	-0.003	17.991	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.010	0.004	16.669	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.036	-0.005	17.698	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.001	-0.003	16.137	0.036	0.036	0.000	0.000	0.000	0.000
178	A	184	VAL	0	-0.016	0.010	15.312	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	185	GLN	0	0.007	-0.001	15.377	0.026	0.026	0.000	0.000	0.000	0.000

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