FMO DATABASE

FMODB ID: 89LGY

Calculation Name: 2FJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FJR

Chain ID: A

ChEMBL ID:

UniProt ID: P08707

Base Structure: X-ray

Registration Date: 2023-09-24

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1866847.387073
FMO2-HF: Nuclear repulsion	1794436.731368
FMO2-HF: Total energy	-72410.655705
FMO2-MP2: Total energy	-72623.746919

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:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
8.783	14.747	0.253	-3.148	-3.066	0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.904 / q_NPA : -0.963

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	LEU	0	-0.027	-0.045	3.753	-9.599	-6.444	0.011	-1.673	-1.492	0.008
4	A	7	GLY	0	-0.004	0.020	5.172	-0.274	-0.109	-0.001	-0.013	-0.151	0.000
5	A	8	TRP	0	0.009	-0.005	5.671	-0.682	-0.682	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.023	0.001	7.105	1.333	1.333	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.001	-0.022	8.389	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.003	-0.003	9.903	-1.343	-1.343	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.839	-0.901	12.955	18.743	18.743	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.057	-0.011	9.593	-0.568	-0.568	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.047	-0.022	12.830	-0.965	-0.965	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.732	-0.834	15.033	14.592	14.592	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.897	0.977	12.488	-21.920	-21.920	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.014	-0.009	13.601	-0.493	-0.493	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.082	-0.045	17.880	-0.889	-0.889	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.916	-0.961	20.564	13.558	13.558	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.047	-0.028	20.043	-0.562	-0.562	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.052	-0.065	19.456	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.018	0.024	23.874	-0.580	-0.580	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.098	-0.048	22.612	-0.458	-0.458	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.019	0.007	24.856	0.289	0.289	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.048	-0.033	25.760	0.065	0.065	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.867	0.911	19.107	-14.781	-14.781	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.000	-0.003	22.748	0.373	0.373	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.064	0.028	25.271	0.080	0.080	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.065	0.048	17.553	0.040	0.040	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.075	-0.046	21.503	0.320	0.320	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.025	-0.020	22.452	0.158	0.158	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.041	-0.019	21.656	-0.572	-0.572	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.049	-0.035	18.313	0.195	0.195	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.953	-0.960	21.912	12.127	12.127	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.054	-0.013	18.620	0.399	0.399	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.021	0.008	22.857	-0.442	-0.442	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.103	0.026	22.436	0.557	0.557	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.034	-0.017	22.039	0.548	0.548	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.025	0.005	19.530	0.338	0.338	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.043	0.030	17.084	1.126	1.126	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.017	-0.016	17.313	0.590	0.590	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.015	-0.004	15.348	0.746	0.746	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.776	0.867	13.407	-19.560	-19.560	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.007	-0.036	12.468	1.500	1.500	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.054	-0.016	13.246	0.123	0.123	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.814	0.918	9.436	-26.782	-26.782	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.067	0.025	7.031	0.074	0.074	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.022	-0.009	5.520	2.351	2.351	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.102	0.057	4.721	-5.227	-5.158	-0.001	-0.003	-0.063	0.000
47	A	50	SER	0	-0.028	-0.010	7.143	0.390	0.390	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.053	0.015	2.611	-17.239	-14.664	0.244	-1.459	-1.360	0.018
49	A	52	ASP	-1	-0.796	-0.854	9.358	21.605	21.605	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.053	0.010	12.643	-1.308	-1.308	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.056	0.036	11.255	-1.203	-1.203	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.024	-0.009	12.467	-1.165	-1.165	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.037	-0.032	14.082	-1.791	-1.791	0.000	0.000	0.000	0.000
54	A	57	CYS	0	0.026	0.045	16.586	-1.059	-1.059	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.013	0.020	15.826	-0.990	-0.990	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.049	-0.029	17.236	-1.054	-1.054	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.820	-0.878	20.088	13.586	13.586	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.005	-0.022	20.724	-0.688	-0.688	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.088	-0.051	21.594	-0.552	-0.552	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.001	0.017	19.119	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.001	-0.006	17.068	1.738	1.738	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.055	0.006	11.402	0.528	0.528	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.018	-0.004	12.225	2.819	2.819	0.000	0.000	0.000	0.000
64	A	67	TRP	0	0.033	0.046	13.413	1.418	1.418	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.001	0.007	13.864	0.384	0.384	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.021	-0.031	7.967	0.641	0.641	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.033	-0.023	10.456	0.685	0.685	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.044	-0.020	12.486	-0.804	-0.804	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.920	-0.956	14.016	20.605	20.605	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.055	-0.032	17.328	0.175	0.175	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.944	-0.986	20.381	12.032	12.032	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.002	0.016	20.276	0.350	0.350	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.013	-0.012	21.328	0.361	0.361	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.011	0.008	24.111	-0.162	-0.162	0.000	0.000	0.000	0.000
75	A	78	ASN	0	0.014	-0.002	26.508	-0.377	-0.377	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.011	-0.003	28.673	-0.424	-0.424	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.792	0.907	23.108	-12.652	-12.652	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.855	-0.927	26.821	10.945	10.945	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.034	0.049	26.275	-0.426	-0.426	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.129	-0.094	27.240	0.191	0.191	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.806	-0.922	29.524	9.408	9.408	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.011	0.006	29.394	0.267	0.267	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.867	0.928	28.883	-9.991	-9.991	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.839	0.915	26.927	-11.832	-11.832	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.021	0.027	28.981	0.256	0.256	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.802	-0.895	28.348	11.016	11.016	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.041	0.015	31.075	-0.269	-0.269	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.005	-0.014	31.777	0.133	0.133	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.026	-0.003	37.038	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.020	-0.002	40.564	0.124	0.124	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.075	-0.074	42.822	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.864	-0.914	45.648	7.007	7.007	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.921	-0.960	45.789	6.624	6.624	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.020	0.017	41.768	0.152	0.152	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.001	-0.005	36.854	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.874	0.941	37.605	-7.317	-7.317	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.064	0.029	32.492	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.817	-0.878	34.578	8.237	8.237	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.824	0.897	33.318	-8.086	-8.086	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.016	0.011	27.253	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.043	-0.016	32.585	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.024	-0.022	32.778	0.360	0.360	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.040	-0.024	33.434	-0.334	-0.334	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.807	-0.883	33.631	9.422	9.422	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.039	0.017	32.171	-0.107	-0.107	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.012	-0.012	33.965	-0.290	-0.290	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.094	-0.047	37.119	-0.276	-0.276	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.040	-0.025	34.647	-0.206	-0.206	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.011	0.016	36.622	0.040	0.040	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.899	0.954	35.838	-7.976	-7.976	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.105	0.042	30.389	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.093	-0.021	31.615	-0.117	-0.117	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.070	0.034	26.465	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.773	-0.856	27.185	11.465	11.465	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.026	-0.002	29.052	-0.373	-0.373	0.000	0.000	0.000	0.000
116	A	119	MET	0	-0.066	-0.017	31.254	0.185	0.185	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.014	0.005	33.979	-0.249	-0.249	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.001	-0.016	36.590	0.035	0.035	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.885	0.946	38.243	-8.334	-8.334	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.011	-0.029	42.198	0.025	0.025	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.779	-0.852	45.241	6.601	6.601	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.007	0.001	47.730	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.826	0.920	46.358	-6.591	-6.591	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.019	-0.022	39.822	0.113	0.113	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.029	-0.033	41.583	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.019	0.002	36.362	0.197	0.197	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.032	-0.020	36.347	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.820	-0.915	33.468	9.681	9.681	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.814	0.856	28.928	-11.101	-11.101	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.005	0.006	28.896	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.051	0.009	32.522	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.028	0.018	36.007	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.017	-0.006	37.548	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.084	-0.064	40.740	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.797	-0.885	43.695	6.684	6.684	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.010	0.012	45.222	0.122	0.122	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.046	0.038	44.984	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.065	-0.041	38.324	0.268	0.268	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.006	0.025	37.667	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.019	-0.027	40.500	0.163	0.163	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.871	-0.938	39.912	7.887	7.887	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.004	-0.012	42.364	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.929	0.947	45.042	-6.544	-6.544	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.036	0.028	42.502	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.028	0.014	43.162	0.094	0.094	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.002	-0.008	39.271	0.048	0.048	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.017	-0.006	43.488	-0.199	-0.199	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.004	0.005	42.831	0.169	0.169	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.870	0.930	45.480	-6.748	-6.748	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.864	-0.934	46.642	6.791	6.791	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.039	-0.020	44.128	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.016	-0.009	48.130	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.875	0.935	43.157	-7.305	-7.305	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.013	0.006	48.795	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.000	-0.016	50.302	0.121	0.121	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.013	-0.009	50.877	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.899	0.953	45.287	-6.641	-6.641	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.941	0.967	47.654	-5.892	-5.892	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.003	0.005	44.839	0.088	0.088	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.028	-0.021	49.461	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.006	-0.004	48.704	0.124	0.124	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.047	0.010	50.984	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.042	0.016	50.985	0.147	0.147	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.007	0.009	52.532	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.921	0.944	53.389	-5.674	-5.674	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.009	0.009	56.417	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.012	0.010	54.851	0.100	0.100	0.000	0.000	0.000	0.000
168	A	171	PHE	0	-0.034	-0.022	49.365	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.798	-0.888	52.828	5.857	5.857	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.082	-0.031	48.091	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.042	0.017	48.392	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.060	-0.047	42.249	0.057	0.057	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.922	-0.964	42.980	7.184	7.184	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.862	-0.909	44.044	6.630	6.630	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.085	-0.047	44.265	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.963	0.995	34.718	-8.857	-8.857	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.019	-0.012	38.549	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.041	-0.036	36.119	0.224	0.224	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.083	0.037	35.481	0.319	0.319	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.892	0.961	37.193	-8.314	-8.314	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.007	-0.005	38.658	0.192	0.192	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.059	-0.039	37.069	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.032	0.022	40.413	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.038	-0.019	41.766	0.098	0.098	0.000	0.000	0.000	0.000
185	A	188	TYR	0	0.009	0.017	42.969	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	189	SER	0	0.009	-0.009	44.765	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.935	-0.951	47.107	6.754	6.754	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.037	-0.023	49.407	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.005	0.005	53.069	-0.183	-0.183	0.000	0.000	0.000	0.000

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