FMO DATABASE

FMODB ID: N29RQ

Calculation Name: 1D3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D3U

Chain ID: A

ChEMBL ID:

UniProt ID: P62001

Base Structure: X-ray

Registration Date: 2023-09-27

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1737835.173816
FMO2-HF: Nuclear repulsion	1667248.26752
FMO2-HF: Total energy	-70586.906296
FMO2-MP2: Total energy	-70792.295941

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.
-0.671	0.712	-0.012	-0.457	-0.917	0.002

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 : -0.005 / q_NPA : -0.027

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	ASP	-1	-0.783	-0.860	3.832	-2.144	-0.907	-0.010	-0.437	-0.791	0.002
4	A	4	MET	0	-0.031	-0.016	4.299	0.837	0.967	-0.001	-0.011	-0.119	0.000
5	A	5	SER	0	-0.084	-0.073	7.898	0.370	0.370	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.886	0.938	10.242	1.218	1.218	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.030	0.001	10.645	0.106	0.106	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.869	0.944	13.091	0.282	0.282	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.001	-0.005	16.116	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.915	0.961	18.663	0.103	0.103	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.032	0.016	22.378	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.856	-0.911	24.578	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.023	0.007	27.439	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	0.025	27.670	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.010	-0.003	29.958	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.006	0.001	31.672	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.002	0.019	34.163	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.020	36.979	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.794	-0.884	39.653	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.018	-0.003	42.569	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.066	-0.025	42.419	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.004	-0.032	47.552	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.002	0.016	50.266	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.034	-0.022	48.927	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.879	-0.928	53.109	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.007	-0.020	50.053	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.794	-0.896	53.827	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.886	0.959	57.018	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.053	-0.036	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.024	-0.013	52.702	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.868	-0.903	53.932	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.115	-0.061	51.706	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.067	-0.032	44.968	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.032	0.026	49.918	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.012	-0.002	47.439	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.013	-0.009	48.373	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.877	0.917	47.571	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.060	-0.056	49.648	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.026	-0.002	51.659	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.000	0.000	52.061	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.972	-0.965	52.526	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.848	-0.887	48.881	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.024	-0.032	42.839	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.010	0.001	47.118	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.017	0.000	46.880	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.031	-0.014	47.924	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.027	-0.010	43.894	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.013	0.007	42.309	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.020	0.004	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.836	-0.918	42.577	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.858	-0.933	41.522	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.041	-0.001	38.094	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.884	0.946	33.995	0.029	0.029	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.098	-0.059	36.134	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.063	0.041	38.428	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.048	-0.052	39.471	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.007	0.008	40.432	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.002	-0.013	43.378	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.066	0.037	42.682	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.079	0.044	47.772	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.029	-0.019	46.669	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.027	0.017	47.939	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.799	0.890	42.638	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.011	-0.006	41.472	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.024	-0.007	36.980	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.006	0.013	36.547	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.022	-0.008	34.511	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.081	0.037	33.656	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.068	-0.029	32.821	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.854	0.916	29.009	0.044	0.044	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.013	-0.021	28.826	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.081	0.026	28.690	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.106	0.067	31.428	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.802	-0.895	33.571	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.007	-0.014	32.521	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.899	-0.945	34.588	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.820	0.898	36.613	0.029	0.029	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.000	0.002	39.137	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.019	0.009	39.264	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.016	0.005	41.798	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.866	0.925	42.677	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.042	0.028	44.934	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.071	0.027	45.909	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.032	-0.025	47.655	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.893	0.923	49.013	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.059	0.047	48.594	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.888	0.948	49.939	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.110	-0.052	53.705	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.021	0.019	55.464	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.031	-0.014	57.540	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.007	0.016	52.272	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.951	0.954	54.011	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.023	0.017	48.815	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.940	0.977	49.949	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.923	0.959	44.869	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.022	0.026	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.017	-0.009	41.743	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.037	-0.009	37.476	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.017	-0.013	34.677	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.831	-0.900	33.321	0.047	0.047	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.009	0.009	28.058	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.016	-0.033	29.985	0.015	0.015	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.001	0.000	27.447	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.029	0.026	24.447	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.001	0.000	24.843	0.011	0.011	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.041	0.010	20.861	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.022	-0.018	22.395	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.039	-0.003	18.718	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.940	-0.985	17.651	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.041	0.015	12.475	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.001	0.003	13.776	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.859	0.930	12.223	0.225	0.225	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.888	-0.931	16.468	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.017	-0.025	13.470	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.044	0.031	18.756	0.021	0.021	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.026	-0.011	20.136	0.019	0.019	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.807	-0.890	21.811	0.056	0.056	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.033	-0.020	17.561	0.020	0.020	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.050	-0.029	16.233	0.033	0.033	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.004	-0.019	18.179	0.047	0.047	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.027	0.013	19.830	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.004	-0.009	15.417	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.055	-0.006	15.009	0.070	0.070	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.048	0.029	15.718	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.068	-0.063	18.752	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.033	-0.011	20.050	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.779	-0.840	22.152	0.127	0.127	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.018	-0.034	23.960	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.867	-0.932	25.989	0.059	0.059	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.028	0.014	28.134	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.935	-0.939	30.383	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.097	-0.057	32.644	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.057	-0.044	26.483	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.020	0.011	28.157	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.021	-0.001	24.722	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.005	-0.002	20.202	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.016	-0.010	22.644	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.024	0.011	14.848	0.027	0.027	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.820	0.872	20.798	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.004	0.003	17.006	0.044	0.044	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.852	0.917	19.675	-0.309	-0.309	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.946	-0.948	19.382	0.240	0.240	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.058	0.013	17.002	0.046	0.046	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.952	0.971	20.137	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.060	-0.024	19.898	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.025	-0.017	21.859	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.010	-0.003	16.342	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.016	0.009	20.417	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.010	0.001	16.869	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.025	0.014	20.432	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.078	0.041	20.942	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.031	0.018	21.474	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.038	0.021	18.311	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.853	0.943	18.036	0.148	0.148	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.018	0.007	15.871	0.023	0.023	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.007	-0.001	20.107	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.047	0.006	19.073	0.026	0.026	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.016	0.000	21.201	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.028	0.009	23.475	0.020	0.020	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.010	0.020	20.860	0.008	0.008	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.872	0.911	22.907	-0.096	-0.096	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.009	-0.037	21.451	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.797	-0.912	18.440	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.021	0.000	17.245	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.846	-0.896	16.399	0.155	0.155	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.010	-0.012	17.018	0.038	0.038	0.000	0.000	0.000	0.000
167	A	168	TRP	0	-0.025	-0.032	12.262	0.022	0.022	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.865	-0.898	12.454	0.487	0.487	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.021	-0.015	12.913	0.096	0.096	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.026	0.000	11.965	0.055	0.055	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.859	0.919	8.159	-0.262	-0.262	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.875	0.938	9.167	-0.401	-0.401	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.014	0.016	11.453	0.107	0.107	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.002	-0.010	8.213	0.006	0.006	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.946	0.965	6.384	-1.498	-1.498	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.891	-0.942	8.241	0.964	0.964	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.063	-0.034	10.993	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.920	-0.957	4.621	0.287	0.303	-0.001	-0.009	-0.007	0.000
179	A	180	LYS	1	0.812	0.916	7.957	-1.133	-1.133	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.001	0.008	7.646	-0.185	-0.185	0.000	0.000	0.000	0.000

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