FMO DATABASE

FMODB ID: 8N51Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1736954.892643
FMO2-HF: Nuclear repulsion	1666369.403349
FMO2-HF: Total energy	-70585.489294
FMO2-MP2: Total energy	-70790.967552

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.
-0.672	0.686	-0.012	-0.439	-0.909	0.001

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 : -0.013 / q_NPA : -0.030

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	-0.896	-0.962	3.832	-2.237	-1.024	-0.010	-0.421	-0.783	0.001
4	A	4	MET	0	-0.032	-0.019	4.218	0.929	1.070	-0.001	-0.011	-0.130	0.000
5	A	5	SER	0	-0.066	-0.019	7.900	0.366	0.366	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.996	0.992	10.244	0.849	0.849	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.028	0.011	10.306	0.114	0.114	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.931	0.967	13.093	0.237	0.237	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.011	-0.014	16.118	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.940	0.980	18.664	0.097	0.097	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.028	0.022	22.380	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.875	-0.931	24.579	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.007	-0.012	27.440	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.010	0.027	27.701	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.009	-0.006	29.959	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.003	0.002	31.673	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.008	0.029	34.163	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.016	36.979	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.869	-0.937	39.654	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	-0.009	42.570	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.053	-0.022	42.651	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.018	-0.042	47.552	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.021	0.029	50.266	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.043	-0.030	48.832	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.854	-0.917	53.110	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.010	-0.033	50.228	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.857	-0.931	53.827	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.875	0.950	57.019	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.062	-0.035	50.691	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.015	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.860	-0.902	53.933	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.137	-0.069	51.587	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.087	-0.049	44.976	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.016	0.019	49.897	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.052	0.021	47.731	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.005	-0.003	48.374	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.962	0.979	46.568	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.012	-0.016	49.649	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.005	-0.011	51.526	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.001	-0.003	52.062	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.963	-0.966	52.527	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.907	-0.925	49.251	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.025	-0.038	42.832	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.014	0.004	47.018	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.023	-0.019	46.880	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.049	-0.015	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.020	-0.006	43.949	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.006	0.002	42.131	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.043	-0.012	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.849	-0.934	42.578	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.887	-0.924	41.736	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.057	-0.021	38.006	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.893	0.957	33.758	0.034	0.034	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.082	-0.048	36.206	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.060	0.034	38.431	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.048	-0.054	39.472	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.011	0.009	40.690	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.009	-0.003	43.378	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.051	0.039	42.551	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.061	0.033	47.772	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.022	-0.014	46.604	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.036	0.021	47.939	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.911	0.960	42.538	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.008	-0.014	41.470	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.020	0.004	36.996	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.012	0.005	36.564	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.010	-0.006	34.436	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.052	0.026	33.655	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.059	-0.016	32.789	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.908	0.939	29.300	0.043	0.043	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.060	0.010	28.826	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.073	0.029	28.777	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.072	0.046	31.429	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.822	-0.922	33.600	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.011	-0.009	32.633	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.898	-0.946	34.953	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.766	0.860	37.004	0.034	0.034	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.026	0.014	39.138	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.024	0.011	38.830	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.034	-0.006	41.798	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.914	0.953	42.364	0.020	0.020	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.074	0.041	44.999	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.058	0.023	45.908	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.088	-0.050	47.655	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.948	0.956	49.150	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.066	0.054	48.681	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.934	0.969	50.027	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.105	-0.043	54.007	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.022	0.019	55.442	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.023	-0.008	57.543	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.001	0.018	52.453	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.951	0.952	54.018	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.022	0.015	48.810	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.932	0.977	49.922	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.909	0.953	44.947	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.018	0.025	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.012	-0.009	41.739	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.024	0.004	37.684	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.013	-0.010	34.726	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.838	-0.911	33.322	0.037	0.037	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.005	0.006	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.031	-0.057	29.985	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.018	-0.013	27.188	0.016	0.016	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.016	0.025	24.474	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.013	0.011	24.862	0.011	0.011	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.030	0.011	20.823	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.018	-0.019	22.422	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.007	-0.022	18.720	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.965	-0.986	17.630	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.048	0.018	12.481	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.008	0.000	13.778	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.850	0.929	11.854	0.158	0.158	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.902	-0.936	16.468	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.024	-0.032	13.524	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.049	0.035	18.745	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.022	-0.015	20.122	0.022	0.022	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.828	-0.898	21.791	0.089	0.089	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.066	-0.039	17.541	0.020	0.020	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.040	-0.023	16.089	0.033	0.033	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.005	-0.021	18.156	0.044	0.044	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.018	0.011	19.793	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.025	-0.018	15.213	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.032	0.004	14.947	0.060	0.060	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.035	0.026	15.658	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.082	-0.067	18.705	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.033	-0.010	20.034	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.826	-0.891	22.105	0.129	0.129	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.001	-0.022	23.966	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.873	-0.927	25.953	0.080	0.080	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.017	0.008	28.154	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.914	-0.933	30.354	0.025	0.025	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.096	-0.057	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.064	-0.052	26.708	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.016	0.011	28.198	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.017	0.004	24.689	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.018	0.008	20.067	0.009	0.009	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.024	-0.015	22.646	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.034	0.015	15.202	0.029	0.029	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.872	0.923	20.800	-0.151	-0.151	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.005	0.014	16.951	0.047	0.047	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.826	0.893	19.676	-0.297	-0.297	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.947	-0.952	19.381	0.210	0.210	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.097	0.042	16.938	0.044	0.044	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.949	0.968	20.137	-0.134	-0.134	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.075	-0.033	19.946	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.017	-0.012	21.860	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.006	-0.002	16.341	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.020	0.002	20.419	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.011	0.004	17.091	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.020	0.006	20.434	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.079	0.040	20.945	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.039	0.022	21.446	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.050	0.025	18.317	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.857	0.940	18.039	0.108	0.108	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.008	0.005	15.926	0.025	0.025	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.013	0.003	20.109	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.048	0.002	19.071	0.025	0.025	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.000	-0.006	21.203	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.024	0.002	23.476	0.019	0.019	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.027	0.028	20.855	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.909	0.942	22.908	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.030	0.004	21.561	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.792	-0.912	18.573	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.039	-0.015	17.248	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.825	-0.916	16.399	0.148	0.148	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.042	-0.022	17.018	0.037	0.037	0.000	0.000	0.000	0.000
167	A	168	TRP	0	-0.050	-0.041	12.112	0.025	0.025	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.977	-0.978	12.586	0.342	0.342	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.015	-0.010	12.914	0.097	0.097	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.031	-0.002	11.934	0.059	0.059	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.951	0.990	7.810	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.930	0.957	9.169	-0.277	-0.277	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.021	0.023	11.454	0.109	0.109	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.007	-0.013	8.135	0.021	0.021	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.945	0.960	6.241	-1.487	-1.487	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.953	-0.980	8.184	0.925	0.925	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.059	-0.032	10.918	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.868	-0.935	4.726	0.448	0.452	-0.001	-0.007	0.004	0.000
179	A	180	LYS	1	0.827	0.936	7.948	-1.061	-1.061	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.010	0.005	7.764	-0.048	-0.048	0.000	0.000	0.000	0.000

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