FMO DATABASE

FMODB ID: VQK31

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	OptAll
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	-2191789.505049
FMO2-HF: Nuclear repulsion	2116985.797224
FMO2-HF: Total energy	-74803.707825
FMO2-MP2: Total energy	-75023.70498

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.
-13.331	-7.473	11.294	-4.884	-12.266	-0.043

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 : -0.030 / q_NPA : -0.006

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	0.830	0.904	3.130	-1.995	1.079	0.092	-1.708	-1.458	-0.004
4	A	4	ILE	0	-0.011	-0.008	5.518	0.195	0.195	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.016	0.005	8.148	0.331	0.331	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.006	0.004	11.155	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.029	-0.005	13.924	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.062	0.009	16.992	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.816	-0.917	20.392	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.065	0.010	22.077	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.008	0.026	22.246	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.006	0.007	17.078	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.012	0.006	18.108	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.051	0.036	19.299	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.068	-0.055	20.174	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	0.005	22.161	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.879	-0.939	25.838	0.041	0.041	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.962	-0.959	24.003	0.085	0.085	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	0.000	23.822	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.026	19.507	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.004	0.006	18.793	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.001	0.008	13.956	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.005	0.003	14.029	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.052	0.031	15.394	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	-0.007	9.570	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.817	-0.920	10.573	0.666	0.666	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.007	11.849	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.040	0.017	9.885	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.821	0.907	6.402	-1.308	-1.308	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.862	0.928	9.136	-0.230	-0.230	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.793	-0.899	11.723	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.007	-0.007	8.128	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.014	-0.007	8.765	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.027	-0.010	10.472	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.090	-0.031	13.212	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.005	0.006	12.611	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.032	-0.011	9.886	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.800	-0.883	5.327	-1.101	-1.101	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.871	-0.938	2.392	-5.355	-3.532	2.877	-1.483	-3.216	-0.012
40	A	40	VAL	0	-0.020	-0.008	2.507	-3.544	-2.114	3.448	-1.640	-3.237	-0.019
41	A	41	ALA	0	0.028	0.006	2.229	1.930	2.109	4.789	-0.869	-4.099	-0.008
42	A	42	VAL	0	-0.018	-0.005	3.704	-1.114	-1.762	0.088	0.816	-0.256	0.000
43	A	43	ILE	0	-0.020	-0.011	7.145	0.338	0.338	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.008	-0.017	9.846	-0.199	-0.199	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.023	0.020	13.572	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.019	0.007	16.100	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.018	-0.004	18.949	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.005	-0.016	22.214	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.004	0.011	25.196	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.751	-0.864	23.675	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.057	-0.048	26.580	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.004	-0.040	25.610	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.856	-0.915	26.558	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.846	-0.891	27.224	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.075	0.038	23.265	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	-0.024	22.987	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.737	0.865	24.939	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.734	0.843	19.177	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.039	0.036	19.612	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.046	0.001	18.673	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.839	0.900	17.859	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.845	-0.906	16.307	0.116	0.116	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.017	0.022	14.446	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.003	0.013	13.963	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.023	-0.018	14.241	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.815	-0.898	9.420	0.286	0.286	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.814	0.918	9.297	0.348	0.348	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.020	0.013	9.050	-0.308	-0.308	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.844	-0.911	6.695	-2.849	-2.849	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.836	-0.938	9.781	-0.685	-0.685	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.014	-0.012	11.040	0.036	0.036	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.011	0.013	12.864	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.014	0.004	15.318	0.043	0.043	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.003	-0.021	18.754	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.024	0.023	20.706	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.033	-0.002	24.253	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.004	0.014	27.022	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.074	-0.037	27.651	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.717	-0.845	28.553	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.010	0.004	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.053	-0.028	33.596	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.022	-0.028	35.658	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.921	-0.941	37.342	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.759	0.858	30.078	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.016	0.009	35.498	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.014	0.016	31.692	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.032	-0.003	34.876	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.027	-0.001	35.052	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.021	-0.006	34.497	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.075	0.046	32.822	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.011	0.013	27.554	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.843	0.904	29.482	0.061	0.061	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.926	-0.961	29.684	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.036	0.006	27.682	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.009	0.001	24.284	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.846	-0.910	25.032	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.007	-0.010	26.135	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.067	-0.026	21.661	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.023	-0.016	21.415	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.116	-0.054	22.151	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.893	-0.942	21.996	-0.138	-0.138	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.048	-0.013	16.249	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.039	0.035	17.704	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.037	0.003	18.457	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.849	-0.911	16.270	-0.379	-0.379	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.820	0.897	13.585	0.421	0.421	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.031	0.002	14.693	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.001	0.001	13.763	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.013	0.004	17.545	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.020	-0.007	17.968	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.064	-0.035	21.955	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.035	0.003	25.315	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.014	0.023	26.388	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.085	-0.078	27.992	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.021	0.007	30.614	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.761	-0.854	33.200	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.041	-0.046	36.704	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.039	-0.005	38.983	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.775	0.869	35.595	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.735	0.852	34.661	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.042	0.028	38.387	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.774	-0.829	36.652	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.846	0.891	31.617	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.045	0.029	37.216	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.059	0.040	35.736	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.039	-0.029	37.366	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.886	0.947	35.294	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.028	0.016	31.962	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.931	0.962	33.100	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.897	-0.941	34.740	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.001	0.007	30.895	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.012	0.001	29.680	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.875	0.931	30.309	0.048	0.048	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.033	-0.017	30.215	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.045	0.018	26.341	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.059	-0.047	27.152	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.811	-0.872	28.830	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.005	0.005	25.704	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.024	0.004	24.784	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.006	-0.008	25.620	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.035	-0.013	28.325	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	HIS	1	0.783	0.862	24.458	0.138	0.138	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.062	-0.021	24.322	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.011	0.022	20.396	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.016	-0.018	17.833	0.022	0.022	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.017	0.010	20.819	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.015	0.018	17.528	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.790	-0.888	22.160	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.033	0.012	23.109	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.003	-0.010	25.422	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.908	0.972	29.121	0.057	0.057	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.033	-0.019	26.379	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.010	0.020	27.359	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.036	-0.038	29.692	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.086	-0.034	31.128	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.007	0.015	30.863	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.021	-0.028	32.977	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.022	0.032	34.669	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.017	-0.021	32.332	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.776	-0.904	32.147	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.914	-0.940	32.207	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.054	0.000	27.719	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.069	-0.015	28.338	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.031	0.003	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.021	-0.007	31.604	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.776	-0.870	32.277	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.014	0.018	34.172	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.048	-0.042	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.023	-0.025	26.472	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.011	-0.006	23.632	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.029	-0.016	26.232	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.050	-0.038	23.549	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.058	0.024	23.888	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	0.017	25.176	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.044	-0.036	19.848	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.884	-0.933	20.126	0.034	0.034	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.007	20.639	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.010	-0.008	18.874	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.036	0.006	16.566	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.012	0.000	16.325	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.046	-0.026	18.132	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.017	0.003	13.168	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.019	-0.011	12.706	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.768	0.853	14.390	0.111	0.111	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.808	-0.878	16.019	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.037	0.019	9.241	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.913	0.968	11.822	0.073	0.073	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.039	-0.009	12.856	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.776	0.885	11.288	0.581	0.581	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.038	-0.004	7.151	-0.245	-0.245	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.814	0.881	6.473	1.027	1.027	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.027	-0.003	9.809	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.861	0.942	5.747	0.596	0.596	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.043	-0.029	10.326	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.005	0.015	11.747	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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