FMO DATABASE

FMODB ID: KG2Z3

Calculation Name: 4AXG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AXG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VMA3

Base Structure: X-ray

Registration Date: 2023-09-22

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2085921.117043
FMO2-HF: Nuclear repulsion	2011511.71817
FMO2-HF: Total energy	-74409.398873
FMO2-MP2: Total energy	-74626.809794

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:66:HIS)

Summations of interaction energy for fragment #1(A:66:HIS)

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.
-5.892	-3.9	-0.012	-0.769	-1.212	0.001

Interaction energy analysis for fragmet #1(A:66:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.014

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	68	TYR	0	-0.019	-0.007	3.807	-4.427	-2.637	-0.011	-0.746	-1.034	0.001
4	A	69	LYS	1	0.848	0.920	4.414	0.922	1.124	-0.001	-0.023	-0.178	0.000
5	A	70	HIS	1	0.805	0.864	7.039	-0.695	-0.695	0.000	0.000	0.000	0.000
6	A	71	PRO	0	0.028	0.020	10.286	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	72	LEU	0	-0.006	0.006	13.188	0.021	0.021	0.000	0.000	0.000	0.000
8	A	73	MET	0	-0.029	-0.003	16.192	0.014	0.014	0.000	0.000	0.000	0.000
9	A	74	ASN	0	-0.059	-0.051	19.703	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	75	VAL	0	0.001	0.009	18.218	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	76	TRP	0	0.018	0.002	18.462	0.004	0.004	0.000	0.000	0.000	0.000
12	A	77	THR	0	-0.017	-0.018	19.203	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	78	LEU	0	-0.022	-0.002	19.205	0.040	0.040	0.000	0.000	0.000	0.000
14	A	79	TRP	0	0.024	0.001	21.637	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	80	TYR	0	-0.033	-0.028	24.505	0.002	0.002	0.000	0.000	0.000	0.000
16	A	81	LEU	0	0.004	0.023	26.241	0.006	0.006	0.000	0.000	0.000	0.000
17	A	82	GLU	-1	-0.871	-0.937	29.505	-0.329	-0.329	0.000	0.000	0.000	0.000
18	A	83	ASN	0	-0.007	-0.020	31.252	0.013	0.013	0.000	0.000	0.000	0.000
19	A	84	ASP	-1	-0.831	-0.896	34.796	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	85	ARG	1	0.876	0.950	36.618	0.179	0.179	0.000	0.000	0.000	0.000
21	A	86	SER	0	0.008	0.003	38.054	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	87	LYS	1	0.831	0.903	40.194	0.189	0.189	0.000	0.000	0.000	0.000
23	A	88	SER	0	-0.006	-0.010	41.192	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	89	TRP	0	0.022	0.008	40.848	0.006	0.006	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.864	-0.923	37.881	-0.198	-0.198	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.865	-0.935	33.079	-0.234	-0.234	0.000	0.000	0.000	0.000
27	A	92	MET	0	-0.054	-0.018	32.964	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	93	GLN	0	-0.003	-0.003	28.915	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	94	ASN	0	0.012	0.005	26.002	0.015	0.015	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-0.859	-0.942	22.310	-0.396	-0.396	0.000	0.000	0.000	0.000
31	A	96	ILE	0	-0.051	-0.020	18.553	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	97	THR	0	0.033	-0.004	15.409	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	98	SER	0	-0.005	0.005	17.400	0.106	0.106	0.000	0.000	0.000	0.000
34	A	99	PHE	0	-0.012	-0.005	13.571	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.843	-0.931	13.015	-0.209	-0.209	0.000	0.000	0.000	0.000
36	A	101	THR	0	-0.006	-0.021	9.667	0.105	0.105	0.000	0.000	0.000	0.000
37	A	102	VAL	0	0.029	0.008	10.761	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	103	GLU	-1	-0.752	-0.852	5.575	0.244	0.244	0.000	0.000	0.000	0.000
39	A	104	ASP	-1	-0.767	-0.845	8.303	-1.784	-1.784	0.000	0.000	0.000	0.000
40	A	105	PHE	0	0.000	0.014	9.994	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	106	TRP	0	0.029	0.000	10.112	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	107	SER	0	-0.056	-0.034	8.026	-0.261	-0.261	0.000	0.000	0.000	0.000
43	A	108	LEU	0	-0.021	0.001	10.267	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	109	TYR	0	0.008	-0.008	13.555	0.070	0.070	0.000	0.000	0.000	0.000
45	A	110	ASN	0	-0.022	-0.017	11.169	0.191	0.191	0.000	0.000	0.000	0.000
46	A	111	HIS	0	-0.080	-0.040	9.781	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	112	ILE	0	-0.044	0.000	15.118	0.050	0.050	0.000	0.000	0.000	0.000
48	A	113	LYS	1	0.872	0.934	18.559	0.472	0.472	0.000	0.000	0.000	0.000
49	A	114	PRO	0	0.090	0.067	21.541	0.014	0.014	0.000	0.000	0.000	0.000
50	A	115	PRO	0	0.052	0.016	23.235	0.007	0.007	0.000	0.000	0.000	0.000
51	A	116	SER	0	-0.087	-0.072	26.517	0.015	0.015	0.000	0.000	0.000	0.000
52	A	117	GLU	-1	-0.939	-0.978	24.716	-0.402	-0.402	0.000	0.000	0.000	0.000
53	A	118	ILE	0	-0.042	0.010	25.442	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	119	LYS	1	0.881	0.929	28.040	0.320	0.320	0.000	0.000	0.000	0.000
55	A	120	LEU	0	-0.023	-0.002	31.419	0.006	0.006	0.000	0.000	0.000	0.000
56	A	121	GLY	0	-0.025	-0.019	34.433	0.001	0.001	0.000	0.000	0.000	0.000
57	A	122	SER	0	0.001	-0.001	29.464	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	123	ASP	-1	-0.796	-0.882	29.908	-0.190	-0.190	0.000	0.000	0.000	0.000
59	A	124	TYR	0	-0.024	-0.023	22.584	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	125	SER	0	-0.014	-0.025	25.482	0.043	0.043	0.000	0.000	0.000	0.000
61	A	126	LEU	0	0.006	0.022	19.920	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	127	PHE	0	0.017	-0.003	23.802	0.038	0.038	0.000	0.000	0.000	0.000
63	A	128	LYS	1	0.904	0.972	23.460	0.014	0.014	0.000	0.000	0.000	0.000
64	A	129	LYS	1	0.866	0.927	21.915	0.332	0.332	0.000	0.000	0.000	0.000
65	A	130	ASN	0	-0.055	-0.041	24.198	0.005	0.005	0.000	0.000	0.000	0.000
66	A	131	ILE	0	0.010	0.032	27.286	0.019	0.019	0.000	0.000	0.000	0.000
67	A	132	ARG	1	0.883	0.937	28.058	0.139	0.139	0.000	0.000	0.000	0.000
68	A	133	PRO	0	0.012	0.027	28.702	0.019	0.019	0.000	0.000	0.000	0.000
69	A	134	MET	0	-0.029	-0.031	30.884	0.005	0.005	0.000	0.000	0.000	0.000
70	A	135	TRP	0	0.043	-0.002	34.610	0.010	0.010	0.000	0.000	0.000	0.000
71	A	136	GLU	-1	-0.839	-0.913	37.198	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	137	ASP	-1	-0.832	-0.912	33.578	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	138	ALA	0	0.051	0.021	35.908	0.007	0.007	0.000	0.000	0.000	0.000
74	A	139	ALA	0	0.012	0.018	32.507	0.009	0.009	0.000	0.000	0.000	0.000
75	A	140	ASN	0	0.012	-0.012	31.921	0.013	0.013	0.000	0.000	0.000	0.000
76	A	141	LYS	1	0.820	0.937	35.857	0.091	0.091	0.000	0.000	0.000	0.000
77	A	142	GLN	0	-0.007	-0.013	39.396	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	143	GLY	0	0.079	0.062	37.360	0.007	0.007	0.000	0.000	0.000	0.000
79	A	144	GLY	0	-0.009	-0.031	36.939	0.000	0.000	0.000	0.000	0.000	0.000
80	A	145	ARG	1	0.859	0.947	35.076	0.097	0.097	0.000	0.000	0.000	0.000
81	A	146	TRP	0	0.033	0.021	33.984	0.001	0.001	0.000	0.000	0.000	0.000
82	A	147	VAL	0	-0.064	-0.026	34.338	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	148	ILE	0	0.076	0.040	32.031	0.010	0.010	0.000	0.000	0.000	0.000
84	A	149	THR	0	-0.034	-0.027	35.365	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	150	LEU	0	0.019	0.010	32.138	0.008	0.008	0.000	0.000	0.000	0.000
86	A	151	ASN	0	0.011	0.002	36.578	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	152	LYS	1	0.938	0.961	39.219	0.116	0.116	0.000	0.000	0.000	0.000
88	A	153	SER	0	0.044	0.046	33.160	0.009	0.009	0.000	0.000	0.000	0.000
89	A	154	SER	0	-0.065	-0.070	32.511	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	155	LYS	1	0.909	0.930	28.604	0.270	0.270	0.000	0.000	0.000	0.000
91	A	156	THR	0	0.064	0.030	27.058	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	157	ASP	-1	-0.840	-0.878	27.367	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.047	-0.015	29.008	0.005	0.005	0.000	0.000	0.000	0.000
94	A	159	ASP	-1	-0.760	-0.874	24.171	-0.288	-0.288	0.000	0.000	0.000	0.000
95	A	160	ASN	0	0.014	0.004	24.178	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	161	LEU	0	0.032	0.028	24.963	0.010	0.010	0.000	0.000	0.000	0.000
97	A	162	TRP	0	-0.003	-0.016	23.214	0.021	0.021	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.013	-0.001	18.150	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	164	ASP	-1	-0.830	-0.924	21.525	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	165	VAL	0	-0.031	-0.014	23.619	0.025	0.025	0.000	0.000	0.000	0.000
101	A	166	LEU	0	-0.042	-0.022	19.972	0.010	0.010	0.000	0.000	0.000	0.000
102	A	167	LEU	0	-0.002	-0.003	17.131	0.009	0.009	0.000	0.000	0.000	0.000
103	A	168	CYS	0	-0.066	-0.031	20.471	0.044	0.044	0.000	0.000	0.000	0.000
104	A	169	LEU	0	-0.070	-0.032	22.365	0.023	0.023	0.000	0.000	0.000	0.000
105	A	170	ILE	0	-0.019	-0.011	15.850	0.021	0.021	0.000	0.000	0.000	0.000
106	A	171	GLY	0	-0.025	-0.006	18.839	0.034	0.034	0.000	0.000	0.000	0.000
107	A	172	GLU	-1	-0.890	-0.940	19.795	0.052	0.052	0.000	0.000	0.000	0.000
108	A	173	ALA	0	-0.015	-0.004	23.005	0.024	0.024	0.000	0.000	0.000	0.000
109	A	174	PHE	0	-0.037	-0.034	25.133	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	175	ASP	-1	-0.813	-0.902	27.784	0.091	0.091	0.000	0.000	0.000	0.000
111	A	176	HIS	0	-0.033	-0.024	30.142	0.005	0.005	0.000	0.000	0.000	0.000
112	A	177	SER	0	0.061	0.025	26.206	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	178	ASP	-1	-0.921	-0.955	28.269	0.006	0.006	0.000	0.000	0.000	0.000
114	A	179	GLN	0	-0.036	-0.025	29.957	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	180	ILE	0	-0.034	-0.005	26.671	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	181	CYS	0	-0.036	-0.009	28.638	0.003	0.003	0.000	0.000	0.000	0.000
117	A	182	GLY	0	0.059	0.009	26.470	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	183	ALA	0	-0.019	0.008	26.247	0.021	0.021	0.000	0.000	0.000	0.000
119	A	184	VAL	0	-0.023	-0.006	27.217	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	185	ILE	0	-0.010	0.000	26.951	0.020	0.020	0.000	0.000	0.000	0.000
121	A	186	ASN	0	-0.062	-0.028	29.833	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	187	ILE	0	0.029	0.013	28.879	0.017	0.017	0.000	0.000	0.000	0.000
123	A	188	ARG	1	0.767	0.835	32.942	0.193	0.193	0.000	0.000	0.000	0.000
124	A	189	GLY	0	0.011	0.026	35.360	0.007	0.007	0.000	0.000	0.000	0.000
125	A	190	LYS	1	0.861	0.933	36.756	0.116	0.116	0.000	0.000	0.000	0.000
126	A	191	SER	0	-0.043	-0.052	38.683	0.006	0.006	0.000	0.000	0.000	0.000
127	A	192	ASN	0	0.049	0.037	33.342	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	193	LYS	1	0.926	0.955	34.031	0.147	0.147	0.000	0.000	0.000	0.000
129	A	194	ILE	0	0.066	0.037	28.653	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	195	SER	0	-0.038	-0.020	31.274	0.019	0.019	0.000	0.000	0.000	0.000
131	A	196	ILE	0	0.040	0.021	28.267	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	197	TRP	0	-0.047	-0.027	30.681	0.011	0.011	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.043	0.028	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	199	ALA	0	0.088	0.030	33.569	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	200	ASP	-1	-0.842	-0.922	35.249	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	201	GLY	0	-0.045	-0.023	38.742	0.003	0.003	0.000	0.000	0.000	0.000
137	A	202	ASN	0	-0.121	-0.083	40.938	0.003	0.003	0.000	0.000	0.000	0.000
138	A	203	ASN	0	0.003	0.012	37.510	0.009	0.009	0.000	0.000	0.000	0.000
139	A	204	GLU	-1	-0.922	-0.964	39.687	0.003	0.003	0.000	0.000	0.000	0.000
140	A	205	GLU	-1	-0.934	-0.967	38.514	0.043	0.043	0.000	0.000	0.000	0.000
141	A	206	ALA	0	0.049	0.028	35.257	0.001	0.001	0.000	0.000	0.000	0.000
142	A	207	ALA	0	-0.009	0.003	35.537	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	208	LEU	0	0.014	-0.002	36.812	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	209	GLU	-1	-0.752	-0.837	31.739	0.038	0.038	0.000	0.000	0.000	0.000
145	A	210	ILE	0	0.007	-0.001	31.291	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	211	GLY	0	-0.005	-0.007	32.825	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	212	HIS	0	0.001	-0.027	35.000	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	213	LYS	1	0.824	0.904	29.358	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	214	LEU	0	-0.019	-0.006	29.268	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	215	ARG	1	0.884	0.939	31.514	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	216	ASP	-1	-0.920	-0.960	31.945	0.023	0.023	0.000	0.000	0.000	0.000
152	A	217	ALA	0	-0.045	-0.020	27.277	0.001	0.001	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.018	-0.007	27.544	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	219	ARG	1	0.903	0.959	30.289	0.003	0.003	0.000	0.000	0.000	0.000
155	A	220	LEU	0	-0.015	0.015	33.161	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	221	GLY	0	0.042	0.015	35.769	0.010	0.010	0.000	0.000	0.000	0.000
157	A	222	ARG	1	0.870	0.917	39.418	0.014	0.014	0.000	0.000	0.000	0.000
158	A	223	ASN	0	-0.020	-0.006	38.149	0.004	0.004	0.000	0.000	0.000	0.000
159	A	224	ASN	0	0.015	0.014	35.571	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	225	SER	0	0.026	0.008	38.786	0.006	0.006	0.000	0.000	0.000	0.000
161	A	226	LEU	0	-0.018	0.011	34.517	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	227	GLN	0	0.018	0.006	38.639	0.009	0.009	0.000	0.000	0.000	0.000
163	A	228	TYR	0	0.043	0.025	36.591	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	229	GLN	0	0.015	0.009	39.575	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	230	LEU	0	0.057	0.036	39.942	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	231	HIS	0	0.007	0.003	35.734	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	232	LYS	1	0.802	0.891	40.930	0.059	0.059	0.000	0.000	0.000	0.000
168	A	233	ASP	-1	-0.810	-0.900	44.472	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	234	THR	0	-0.065	-0.041	40.388	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	235	MET	0	-0.045	-0.005	41.721	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	236	VAL	0	0.012	0.007	45.756	0.005	0.005	0.000	0.000	0.000	0.000
172	A	237	LYS	1	0.899	0.961	46.352	0.091	0.091	0.000	0.000	0.000	0.000
173	A	238	GLN	0	0.019	-0.017	47.322	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	239	GLY	0	0.004	0.008	49.124	0.003	0.003	0.000	0.000	0.000	0.000
175	A	240	SER	0	0.006	0.005	50.727	0.003	0.003	0.000	0.000	0.000	0.000
176	A	241	ASN	0	-0.041	-0.019	47.150	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	242	VAL	0	0.019	0.017	43.799	0.001	0.001	0.000	0.000	0.000	0.000
178	A	243	LYS	1	0.907	0.956	46.428	0.044	0.044	0.000	0.000	0.000	0.000
179	A	244	SER	0	-0.031	-0.039	44.103	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	245	ILE	0	-0.053	-0.013	43.489	0.003	0.003	0.000	0.000	0.000	0.000
181	A	246	TYR	0	0.072	0.040	40.918	0.006	0.006	0.000	0.000	0.000	0.000
182	A	247	THR	0	-0.018	-0.023	42.512	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	248	LEU	0	-0.059	-0.001	38.298	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:HIS)