FMO DATABASE

FMODB ID: 5JN7Z

Calculation Name: 1YZF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YZF

Chain ID: A

ChEMBL ID:

UniProt ID: Q839J6

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	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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2187602.771621
FMO2-HF: Nuclear repulsion	2112800.090672
FMO2-HF: Total energy	-74802.680948
FMO2-MP2: Total energy	-75022.766266

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.
-11.812	-7.054	10.431	-3.655	-11.532	-0.045

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 : -0.056 / q_NPA : -0.025

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	LYS	1	0.839	0.904	3.058	-1.944	0.744	0.133	-1.351	-1.471	-0.005
4	A	4	ILE	0	-0.008	-0.002	5.536	0.360	0.360	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.004	-0.008	8.217	0.188	0.188	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.001	-0.004	11.304	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.002	-0.002	14.074	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.066	0.016	17.241	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.868	-0.937	20.457	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.035	-0.008	22.253	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.009	0.029	21.837	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.010	0.021	17.086	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.010	0.019	18.372	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.045	0.035	19.650	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.052	-0.046	20.674	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.021	0.003	22.700	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.890	-0.951	26.305	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.972	-0.966	24.040	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	-0.006	24.645	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.022	19.644	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.001	-0.001	19.477	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.006	0.008	14.859	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.010	0.010	14.589	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.064	0.038	15.205	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.012	-0.006	9.771	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.908	-0.961	11.048	0.307	0.307	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.021	12.375	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.043	0.019	9.930	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.915	0.960	6.504	-1.132	-1.132	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.941	0.981	9.396	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.861	-0.938	12.212	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.030	-0.026	7.638	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.019	-0.011	9.454	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.018	-0.006	10.674	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.103	-0.031	12.607	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.012	0.002	12.596	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.030	-0.011	9.374	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.882	-0.937	4.829	0.576	0.685	-0.001	-0.004	-0.104	0.000
39	A	39	GLU	-1	-0.944	-0.975	2.878	-6.668	-3.976	1.688	-1.392	-2.988	-0.011
40	A	40	VAL	0	-0.003	-0.011	1.982	-2.567	-2.454	6.070	-2.623	-3.559	-0.022
41	A	41	ALA	0	-0.007	-0.006	2.568	2.983	2.243	2.504	1.519	-3.282	-0.007
42	A	42	VAL	0	-0.009	-0.005	4.019	-1.206	-1.310	0.037	0.196	-0.128	0.000
43	A	43	ILE	0	-0.010	-0.006	7.552	0.163	0.163	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.001	-0.016	10.509	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.023	14.084	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.031	0.002	16.306	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.030	-0.005	19.204	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.014	-0.017	22.639	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.004	0.004	25.548	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.732	-0.852	24.219	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.071	-0.033	26.967	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.022	-0.045	25.735	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.946	-0.961	26.691	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.884	-0.943	27.093	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.056	0.020	23.363	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.024	-0.022	22.829	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.870	0.948	24.275	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.729	0.849	19.242	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.038	19.178	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.041	0.006	18.194	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.925	0.950	17.698	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.875	-0.946	16.133	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.018	0.030	14.174	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.004	0.002	13.336	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.048	-0.021	13.676	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.866	-0.919	9.514	-0.195	-0.195	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.848	0.920	8.859	0.078	0.078	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.006	0.020	8.516	-0.223	-0.223	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.870	-0.936	6.186	-1.494	-1.494	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.907	-0.989	9.575	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.012	0.001	10.962	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.007	0.001	13.018	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.011	-0.008	15.486	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.030	-0.028	18.954	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.052	0.035	20.914	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.042	-0.004	24.459	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.006	0.011	27.305	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.059	-0.037	27.638	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.738	-0.854	28.774	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.013	-0.003	31.677	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.058	-0.016	33.788	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.011	-0.029	35.762	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.885	-0.924	37.671	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.757	0.878	30.913	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.013	0.002	35.444	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.028	0.037	31.958	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.044	0.026	35.148	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.055	0.015	35.098	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.019	-0.018	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.070	0.037	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.037	0.026	27.475	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.851	0.914	29.625	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.947	-0.972	29.951	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.035	0.009	27.925	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.013	-0.005	24.444	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.829	-0.899	25.148	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.011	-0.012	26.105	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.045	-0.021	21.873	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.015	-0.008	21.443	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.126	-0.051	21.757	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.894	-0.945	21.573	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.068	-0.025	16.061	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.039	0.015	17.167	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.028	0.000	18.297	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.892	-0.942	16.004	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.816	0.903	12.919	0.159	0.159	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.028	0.003	14.538	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.016	0.025	13.768	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.024	-0.003	17.568	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.011	-0.002	18.047	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.067	-0.021	21.925	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.056	0.013	25.035	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.003	0.018	26.170	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.022	-0.028	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.031	0.016	30.614	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.769	-0.864	33.145	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.050	-0.044	36.547	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.025	0.006	38.969	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.809	0.881	35.689	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.798	0.898	35.124	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.028	0.020	38.434	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.782	-0.874	36.945	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.837	0.912	31.619	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.048	0.039	37.244	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.075	0.050	35.579	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.053	-0.034	37.319	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.891	0.939	35.792	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.042	0.025	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.929	0.963	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.944	-0.969	34.556	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.016	-0.002	30.850	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.012	-0.002	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.925	0.981	30.210	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.032	-0.009	30.108	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.043	0.020	26.321	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.066	-0.051	27.144	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.856	-0.930	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.002	0.005	25.998	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.026	-0.004	24.755	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.005	-0.007	25.588	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.024	-0.002	28.149	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	HIS	1	0.767	0.852	24.239	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.073	-0.025	24.188	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.015	0.017	20.421	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.020	-0.013	17.767	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.016	0.011	20.672	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.002	0.008	17.707	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.829	-0.931	22.303	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.045	0.014	23.159	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.006	-0.037	25.492	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.940	0.986	29.040	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.047	-0.028	26.217	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.013	0.021	27.189	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.029	-0.027	29.536	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.088	-0.029	31.058	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.026	-0.006	30.793	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.005	-0.005	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.009	0.011	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.006	-0.015	32.127	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.882	-0.953	32.225	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.918	-0.947	32.142	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.066	-0.020	27.568	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.066	-0.022	28.272	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.035	0.021	29.129	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.034	0.000	31.819	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.774	-0.862	32.590	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.013	0.000	34.317	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.046	-0.034	30.329	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.042	-0.039	27.119	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.019	0.005	23.666	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.036	-0.002	26.559	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.040	-0.040	24.082	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.031	0.018	24.068	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.021	24.934	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.057	-0.052	19.865	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.893	-0.933	20.178	0.036	0.036	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.007	20.639	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.016	-0.013	18.785	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	-0.001	16.573	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.040	0.022	16.250	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.080	-0.049	18.112	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.028	0.015	13.294	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.017	0.007	12.504	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.869	0.932	14.126	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.902	-0.956	15.709	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.032	0.006	8.910	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.923	0.971	11.377	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.039	-0.011	12.601	0.015	0.015	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.847	0.941	10.833	0.118	0.118	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.071	-0.019	6.700	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.871	0.923	6.372	-1.054	-1.054	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.016	-0.001	9.695	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.938	0.986	6.561	0.491	0.491	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.035	-0.021	10.149	0.029	0.029	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.010	0.007	11.863	-0.066	-0.066	0.000	0.000	0.000	0.000

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