FMO DATABASE

FMODB ID: N92KQ

Calculation Name: 4FHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2074051.920413
FMO2-HF: Nuclear repulsion	2000363.809923
FMO2-HF: Total energy	-73688.110489
FMO2-MP2: Total energy	-73902.00633

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:45:THR)

Summations of interaction energy for fragment #1(A:45:THR)

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.
-7.493	-1.095	7.271	-5.319	-8.348	-0.037

Interaction energy analysis for fragmet #1(A:45:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.003

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	47	PHE	0	0.076	0.043	3.632	-0.768	1.742	-0.029	-1.315	-1.167	0.005
4	A	48	SER	0	-0.023	-0.017	6.506	-0.415	-0.415	0.000	0.000	0.000	0.000
5	A	49	LYS	1	0.967	0.964	9.032	0.103	0.103	0.000	0.000	0.000	0.000
6	A	50	GLU	-1	-0.910	-0.960	12.341	0.168	0.168	0.000	0.000	0.000	0.000
7	A	51	GLN	0	0.069	0.046	7.795	0.129	0.129	0.000	0.000	0.000	0.000
8	A	52	LEU	0	0.070	0.033	8.969	0.017	0.017	0.000	0.000	0.000	0.000
9	A	53	ARG	1	0.861	0.959	11.935	-0.201	-0.201	0.000	0.000	0.000	0.000
10	A	54	THR	0	0.039	0.007	14.076	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	55	PHE	0	0.046	0.024	8.948	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	56	GLN	0	-0.027	-0.002	14.339	0.009	0.009	0.000	0.000	0.000	0.000
13	A	57	MET	0	-0.055	-0.025	16.839	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	58	ILE	0	0.024	0.023	15.741	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	59	HIS	0	0.043	-0.001	14.558	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	60	GLU	-1	-0.831	-0.921	19.211	0.146	0.146	0.000	0.000	0.000	0.000
17	A	61	ASN	0	-0.014	0.009	21.919	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	62	PHE	0	0.012	0.014	20.908	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	63	GLY	0	0.039	0.012	22.827	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	64	ARG	1	0.901	0.937	24.461	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	65	ALA	0	0.008	0.002	26.513	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	66	LEU	0	-0.015	-0.003	24.528	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	67	SER	0	-0.009	-0.027	27.694	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	68	THR	0	-0.015	0.004	30.194	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	69	TYR	0	-0.046	-0.049	30.227	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	70	LEU	0	0.015	-0.010	28.511	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	71	SER	0	0.014	0.001	32.574	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	72	GLY	0	-0.032	-0.006	35.335	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	73	ARG	1	0.750	0.830	33.736	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	74	LEU	0	0.009	-0.006	33.319	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	75	ARG	1	0.876	0.955	37.439	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	76	THR	0	0.007	0.003	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	77	PHE	0	-0.040	-0.013	34.040	0.002	0.002	0.000	0.000	0.000	0.000
34	A	78	VAL	0	-0.018	-0.004	31.067	0.000	0.000	0.000	0.000	0.000	0.000
35	A	79	ASP	-1	-0.872	-0.905	30.576	0.100	0.100	0.000	0.000	0.000	0.000
36	A	80	VAL	0	-0.036	-0.034	25.242	0.006	0.006	0.000	0.000	0.000	0.000
37	A	81	GLU	-1	-0.951	-0.952	25.231	0.116	0.116	0.000	0.000	0.000	0.000
38	A	82	ILE	0	-0.036	-0.024	19.236	0.010	0.010	0.000	0.000	0.000	0.000
39	A	83	SER	0	-0.025	-0.013	18.893	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	84	ILE	0	-0.021	-0.013	12.736	0.028	0.028	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.881	-0.933	13.028	0.342	0.342	0.000	0.000	0.000	0.000
42	A	86	GLN	0	-0.065	-0.037	5.500	0.643	0.570	-0.001	-0.005	0.079	0.000
43	A	87	LEU	0	0.031	0.024	8.902	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	88	THR	0	-0.027	-0.011	7.301	0.392	0.392	0.000	0.000	0.000	0.000
45	A	89	TYR	0	0.030	-0.018	8.833	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	90	GLU	-1	-0.949	-0.987	11.043	0.041	0.041	0.000	0.000	0.000	0.000
47	A	91	GLU	-1	-0.902	-0.956	10.899	0.330	0.330	0.000	0.000	0.000	0.000
48	A	92	PHE	0	0.062	0.035	13.111	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	93	ILE	0	0.030	0.061	14.895	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	94	ARG	1	0.882	0.935	16.860	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.114	-0.084	17.893	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	96	VAL	0	-0.016	0.002	18.823	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	97	MET	0	-0.016	-0.004	21.502	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	98	ILE	0	-0.036	0.030	25.341	0.003	0.003	0.000	0.000	0.000	0.000
55	A	99	PRO	0	-0.048	-0.044	27.502	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	100	SER	0	-0.002	-0.042	24.715	0.003	0.003	0.000	0.000	0.000	0.000
57	A	101	PHE	0	-0.019	-0.019	26.254	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	102	ILE	0	0.018	0.013	20.633	0.014	0.014	0.000	0.000	0.000	0.000
59	A	103	VAL	0	0.002	0.000	22.315	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	104	ILE	0	0.002	0.009	18.196	0.026	0.026	0.000	0.000	0.000	0.000
61	A	105	PHE	0	-0.037	-0.020	17.464	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	106	THR	0	0.110	0.059	17.692	0.024	0.024	0.000	0.000	0.000	0.000
63	A	107	GLY	0	0.018	-0.021	18.881	0.000	0.000	0.000	0.000	0.000	0.000
64	A	108	ASP	-1	-0.851	-0.922	20.066	0.116	0.116	0.000	0.000	0.000	0.000
65	A	109	VAL	0	-0.065	-0.026	17.056	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	110	PHE	0	-0.086	-0.032	14.376	0.014	0.014	0.000	0.000	0.000	0.000
67	A	111	GLU	-1	-0.903	-0.940	14.017	0.044	0.044	0.000	0.000	0.000	0.000
68	A	112	GLY	0	0.000	-0.011	13.261	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	113	SER	0	-0.103	-0.112	14.257	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	114	ALA	0	0.006	-0.001	13.533	0.059	0.059	0.000	0.000	0.000	0.000
71	A	115	ILE	0	-0.029	-0.011	15.103	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	116	PHE	0	0.010	0.003	17.324	0.028	0.028	0.000	0.000	0.000	0.000
73	A	117	GLU	-1	-0.918	-0.975	20.198	0.201	0.201	0.000	0.000	0.000	0.000
74	A	118	MET	0	-0.001	0.019	21.764	0.001	0.001	0.000	0.000	0.000	0.000
75	A	119	ARG	1	0.994	1.002	23.716	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	120	LEU	0	0.041	-0.004	27.159	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	121	ASP	-1	-0.785	-0.866	30.321	0.100	0.100	0.000	0.000	0.000	0.000
78	A	122	LEU	0	0.033	0.030	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	123	PHE	0	-0.006	-0.012	29.766	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	124	TYR	0	-0.030	-0.049	31.748	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	125	THR	0	-0.011	-0.006	34.779	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	126	MET	0	-0.016	-0.010	31.697	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	127	LEU	0	-0.008	-0.007	35.349	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	128	ASP	-1	-0.848	-0.936	36.937	0.052	0.052	0.000	0.000	0.000	0.000
85	A	129	ILE	0	0.031	0.034	38.097	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	130	ILE	0	-0.107	-0.052	35.302	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	131	MET	0	-0.116	-0.060	39.803	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	132	GLY	0	-0.076	-0.033	42.534	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	133	GLY	0	-0.013	0.011	43.540	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	134	PRO	0	-0.016	-0.026	43.433	0.002	0.002	0.000	0.000	0.000	0.000
91	A	135	GLY	0	-0.016	0.000	39.963	0.002	0.002	0.000	0.000	0.000	0.000
92	A	136	GLU	-1	-0.988	-0.983	39.678	0.048	0.048	0.000	0.000	0.000	0.000
93	A	137	ASN	0	-0.082	-0.059	40.254	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	138	PRO	0	0.071	0.049	36.053	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	139	PRO	0	-0.020	-0.004	37.334	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	140	ASN	0	0.010	-0.005	32.756	0.009	0.009	0.000	0.000	0.000	0.000
97	A	141	ARG	1	0.770	0.852	34.838	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	142	PRO	0	0.052	0.027	32.249	0.004	0.004	0.000	0.000	0.000	0.000
99	A	143	PRO	0	0.034	0.032	31.520	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	144	THR	0	-0.020	-0.013	34.548	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	145	GLU	-1	-0.871	-0.947	35.818	0.056	0.056	0.000	0.000	0.000	0.000
102	A	146	ILE	0	-0.001	-0.001	36.657	0.003	0.003	0.000	0.000	0.000	0.000
103	A	147	GLU	-1	-0.727	-0.832	35.939	0.066	0.066	0.000	0.000	0.000	0.000
104	A	148	THR	0	0.032	0.016	31.165	0.007	0.007	0.000	0.000	0.000	0.000
105	A	149	SER	0	-0.047	-0.030	32.857	0.004	0.004	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.060	-0.029	34.813	0.002	0.002	0.000	0.000	0.000	0.000
107	A	151	MET	0	0.055	0.025	31.286	0.001	0.001	0.000	0.000	0.000	0.000
108	A	152	ARG	1	0.979	0.997	28.604	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	153	LYS	1	0.911	0.966	29.890	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	154	GLU	-1	-0.724	-0.791	31.261	0.090	0.090	0.000	0.000	0.000	0.000
111	A	155	VAL	0	0.014	0.000	25.084	0.005	0.005	0.000	0.000	0.000	0.000
112	A	156	THR	0	0.000	0.001	26.404	0.009	0.009	0.000	0.000	0.000	0.000
113	A	157	ASN	0	-0.034	-0.030	27.443	0.004	0.004	0.000	0.000	0.000	0.000
114	A	158	MET	0	-0.015	0.000	25.631	0.005	0.005	0.000	0.000	0.000	0.000
115	A	159	LEU	0	0.035	0.015	21.267	0.011	0.011	0.000	0.000	0.000	0.000
116	A	160	THR	0	-0.030	-0.006	23.384	0.006	0.006	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.046	-0.024	25.528	0.000	0.000	0.000	0.000	0.000	0.000
118	A	162	LEU	0	-0.035	-0.007	18.154	0.002	0.002	0.000	0.000	0.000	0.000
119	A	163	ALA	0	0.032	0.010	21.046	0.012	0.012	0.000	0.000	0.000	0.000
120	A	164	GLN	0	-0.031	-0.025	22.179	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	165	ALA	0	-0.052	-0.006	21.047	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	166	TRP	0	-0.012	-0.017	12.697	0.011	0.011	0.000	0.000	0.000	0.000
123	A	167	SER	0	-0.086	-0.035	19.849	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.915	-0.946	21.902	0.123	0.123	0.000	0.000	0.000	0.000
125	A	169	PHE	0	-0.077	-0.044	16.761	0.001	0.001	0.000	0.000	0.000	0.000
126	A	170	GLN	0	-0.002	-0.019	16.351	0.003	0.003	0.000	0.000	0.000	0.000
127	A	171	TYR	0	0.002	0.009	18.647	0.005	0.005	0.000	0.000	0.000	0.000
128	A	172	PHE	0	0.032	0.006	18.492	0.005	0.005	0.000	0.000	0.000	0.000
129	A	173	ILE	0	-0.028	-0.010	21.687	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	174	PRO	0	-0.016	0.005	22.023	0.001	0.001	0.000	0.000	0.000	0.000
131	A	175	SER	0	-0.052	-0.025	22.593	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	176	ILE	0	-0.010	-0.022	22.777	0.010	0.010	0.000	0.000	0.000	0.000
133	A	177	GLU	-1	-0.841	-0.865	19.456	0.128	0.128	0.000	0.000	0.000	0.000
134	A	178	ASN	0	-0.051	-0.048	22.922	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	179	VAL	0	-0.066	-0.026	23.871	0.013	0.013	0.000	0.000	0.000	0.000
136	A	180	GLU	-1	-0.838	-0.896	23.169	0.088	0.088	0.000	0.000	0.000	0.000
137	A	181	THR	0	-0.021	-0.021	25.667	0.005	0.005	0.000	0.000	0.000	0.000
138	A	182	ASN	0	0.005	-0.005	25.541	0.008	0.008	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.098	0.048	20.878	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	184	GLN	0	-0.028	-0.013	20.687	0.005	0.005	0.000	0.000	0.000	0.000
141	A	185	PHE	0	-0.039	-0.018	22.176	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	186	VAL	0	0.024	0.026	17.598	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	187	GLN	0	-0.059	-0.014	16.160	0.016	0.016	0.000	0.000	0.000	0.000
144	A	188	ILE	0	-0.001	0.004	13.043	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	189	VAL	0	0.013	0.024	9.327	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	190	PRO	0	-0.030	-0.026	9.866	0.009	0.009	0.000	0.000	0.000	0.000
147	A	191	PRO	0	0.042	0.026	10.040	0.099	0.099	0.000	0.000	0.000	0.000
148	A	192	ASN	0	-0.004	-0.021	8.054	0.081	0.081	0.000	0.000	0.000	0.000
149	A	193	GLU	-1	-0.808	-0.835	4.967	0.374	0.374	0.000	0.000	0.000	0.000
150	A	194	ILE	0	-0.025	-0.015	3.046	-1.426	-0.258	0.275	-0.521	-0.922	0.004
151	A	195	VAL	0	0.000	-0.003	5.336	-0.188	-0.127	-0.001	-0.002	-0.057	0.000
152	A	196	LEU	0	-0.043	-0.020	7.780	0.044	0.044	0.000	0.000	0.000	0.000
153	A	197	LEU	0	-0.017	-0.006	9.592	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.015	-0.008	13.045	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	199	THR	0	0.018	-0.007	16.035	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	200	ALA	0	-0.002	-0.005	19.130	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	201	SER	0	-0.015	-0.012	22.567	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	202	VAL	0	0.006	0.001	25.311	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	203	SER	0	0.028	0.010	28.391	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	204	TRP	0	0.050	0.010	31.168	0.000	0.000	0.000	0.000	0.000	0.000
161	A	205	GLY	0	-0.016	0.003	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	206	GLU	-1	-0.927	-0.972	37.402	0.056	0.056	0.000	0.000	0.000	0.000
163	A	207	PHE	0	-0.079	-0.020	34.381	0.001	0.001	0.000	0.000	0.000	0.000
164	A	208	THR	0	0.006	-0.021	28.715	0.002	0.002	0.000	0.000	0.000	0.000
165	A	209	SER	0	-0.068	-0.035	28.467	0.004	0.004	0.000	0.000	0.000	0.000
166	A	210	PHE	0	-0.011	-0.013	23.131	0.003	0.003	0.000	0.000	0.000	0.000
167	A	211	ILE	0	-0.008	0.002	21.981	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	212	ASN	0	-0.005	0.004	17.908	0.033	0.033	0.000	0.000	0.000	0.000
169	A	213	VAL	0	0.009	0.006	15.647	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	214	CYS	0	-0.039	-0.008	12.620	0.088	0.088	0.000	0.000	0.000	0.000
171	A	215	TRP	0	0.040	0.005	10.745	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	216	PRO	0	0.040	0.022	8.271	0.344	0.344	0.000	0.000	0.000	0.000
173	A	217	PHE	0	0.030	0.001	2.522	-6.238	-3.688	7.029	-3.469	-6.109	-0.046
174	A	218	SER	0	-0.080	-0.097	5.340	-0.601	-0.574	-0.001	-0.002	-0.023	0.000
175	A	219	LEU	0	-0.027	0.010	6.898	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	220	LEU	0	-0.015	-0.020	7.075	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	221	GLU	-1	-0.955	-0.974	4.977	-0.587	-0.432	-0.001	-0.005	-0.149	0.000
178	A	222	PRO	0	-0.001	-0.005	7.154	0.072	0.072	0.000	0.000	0.000	0.000
179	A	223	LEU	0	-0.031	-0.022	10.300	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	224	LEU	0	-0.075	-0.021	5.475	0.033	0.033	0.000	0.000	0.000	0.000
181	A	225	GLU	-1	-0.983	-0.984	10.088	0.158	0.158	0.000	0.000	0.000	0.000
182	A	226	LYS	1	0.863	0.942	13.181	-0.199	-0.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:THR)