FMO DATABASE

FMODB ID: YVN52

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2189603.54898
FMO2-HF: Nuclear repulsion	2114800.087199
FMO2-HF: Total energy	-74803.461781
FMO2-MP2: Total energy	-75023.570194

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.
-14.892	-9.982	13.398	-4.733	-13.574	-0.049

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 : -0.045 / q_NPA : -0.004

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	0.843	0.902	2.783	-2.836	0.953	0.405	-2.076	-2.117	-0.009
4	A	4	ILE	0	0.005	-0.002	5.216	0.019	0.117	-0.001	-0.007	-0.089	0.000
5	A	5	VAL	0	0.003	-0.006	7.934	0.347	0.347	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.002	-0.001	10.965	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.012	-0.002	13.798	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.069	0.019	16.918	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.836	-0.916	20.164	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.015	21.988	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.008	0.015	21.814	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.000	0.015	16.925	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.010	0.016	18.168	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.048	0.034	19.359	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.050	-0.046	20.430	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.017	0.004	22.480	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.877	-0.934	26.101	0.047	0.047	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.968	-0.963	23.827	0.091	0.091	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.012	-0.005	24.381	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.023	19.451	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.013	0.008	19.222	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.011	0.002	14.604	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.002	0.004	14.389	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.060	0.042	15.077	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.009	-0.009	9.542	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.839	-0.924	10.894	0.603	0.603	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.023	12.290	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.040	0.018	9.948	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.856	0.928	6.750	-1.165	-1.165	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.934	0.979	9.366	-0.266	-0.266	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.869	-0.946	12.211	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.024	-0.016	7.884	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.016	-0.010	8.910	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.023	-0.007	10.338	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.096	-0.035	13.130	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.010	0.004	12.497	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.029	-0.010	9.459	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.834	-0.896	5.058	-1.178	-1.066	-0.001	-0.003	-0.108	0.000
39	A	39	GLU	-1	-0.941	-0.974	2.466	-6.548	-4.288	2.327	-1.414	-3.174	-0.014
40	A	40	VAL	0	-0.005	-0.008	2.186	-3.596	-2.538	4.338	-2.025	-3.370	-0.021
41	A	41	ALA	0	0.012	0.001	2.309	3.199	1.608	6.249	-0.156	-4.503	-0.006
42	A	42	VAL	0	-0.018	-0.010	3.756	-1.305	-2.121	0.081	0.948	-0.213	0.001
43	A	43	ILE	0	-0.006	-0.003	7.322	0.202	0.202	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.002	-0.012	10.169	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.008	0.017	13.742	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.028	0.010	16.020	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.031	-0.012	18.896	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.014	-0.007	22.313	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.003	0.010	25.211	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.741	-0.856	23.609	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.081	-0.058	26.635	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.016	-0.042	25.460	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.855	-0.906	26.465	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.841	-0.903	27.042	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.065	0.032	23.217	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	-0.025	22.849	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.765	0.882	24.481	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.731	0.848	18.973	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.025	0.035	19.429	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.032	0.002	18.380	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.919	17.820	-0.126	-0.126	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.847	-0.926	16.282	0.121	0.121	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.015	0.023	14.390	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.015	0.010	13.518	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.022	-0.010	13.773	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.838	-0.897	9.268	0.369	0.369	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.811	0.909	8.955	0.333	0.333	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.011	0.015	8.676	-0.320	-0.320	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.849	-0.924	6.361	-3.000	-3.000	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.826	-0.936	9.412	-0.581	-0.581	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.017	-0.005	10.660	0.045	0.045	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.009	0.000	12.780	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.013	-0.006	15.256	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.016	-0.022	18.689	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.038	0.025	20.512	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.051	0.001	24.191	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.005	0.011	27.068	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.053	-0.033	27.331	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.731	-0.848	28.361	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.021	0.008	31.388	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.051	-0.023	33.536	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.015	-0.027	35.501	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.884	-0.927	37.397	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.750	0.875	30.250	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.003	-0.003	35.098	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.003	0.016	31.599	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.030	0.006	34.822	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.036	0.002	34.792	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.005	-0.006	34.101	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.079	0.050	32.541	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.034	0.030	27.266	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.836	0.894	29.322	0.051	0.051	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.945	-0.969	29.648	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.026	-0.003	27.572	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.009	-0.005	24.171	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.846	-0.913	24.835	-0.116	-0.116	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.003	-0.007	25.962	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.055	-0.020	21.546	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.019	-0.011	21.143	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.113	-0.045	21.699	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.892	-0.939	21.708	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.064	-0.022	16.013	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.040	0.026	17.392	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.035	0.009	18.177	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.869	-0.921	16.056	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.798	0.874	13.282	0.397	0.397	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.030	-0.001	14.300	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.009	0.016	13.728	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.018	0.001	17.398	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.012	-0.002	17.810	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.068	-0.033	21.765	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.049	0.013	24.872	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.004	0.017	26.023	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.033	-0.037	27.734	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.022	0.012	30.491	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.758	-0.860	33.006	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.043	-0.042	36.425	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.034	-0.001	38.814	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.785	0.882	35.471	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.755	0.876	34.610	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.038	0.022	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.777	-0.844	36.415	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.846	0.900	31.285	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.045	0.034	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.065	0.038	35.608	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.042	-0.031	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.879	0.944	35.291	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.041	0.024	31.651	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.930	0.964	32.876	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.910	-0.954	34.383	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.024	-0.008	30.650	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.012	-0.004	29.563	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.872	0.930	30.040	0.039	0.039	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.029	-0.008	29.872	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.042	0.020	26.143	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.061	-0.046	26.953	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.796	-0.863	28.554	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.002	0.003	25.622	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.023	-0.002	24.560	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.012	-0.011	25.404	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.026	-0.002	28.001	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	HIS	1	0.790	0.869	24.069	0.125	0.125	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.074	-0.028	24.010	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.005	0.021	20.213	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.017	-0.014	17.736	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.017	0.011	20.542	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.007	0.006	17.620	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.808	-0.916	22.231	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.034	0.012	22.925	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.017	-0.013	25.418	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.936	0.985	29.038	0.047	0.047	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.039	-0.025	26.236	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.004	0.023	27.184	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.024	-0.033	29.512	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.098	-0.036	30.967	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.018	0.001	30.852	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.002	-0.007	32.979	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.016	0.018	34.629	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.007	-0.008	32.133	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.852	-0.947	32.200	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.922	-0.946	32.224	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.055	-0.015	27.674	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.064	-0.018	28.221	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.007	-0.011	28.938	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.037	-0.001	31.628	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.775	-0.868	32.400	0.029	0.029	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.009	-0.007	34.205	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.047	-0.040	30.123	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.036	-0.031	26.609	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.018	0.003	23.628	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.033	-0.003	26.364	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.036	-0.039	23.864	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.031	0.018	24.003	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.020	24.969	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.056	-0.050	19.762	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.878	-0.925	20.184	0.045	0.045	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.008	20.708	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.014	-0.012	18.782	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.028	0.002	16.577	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.036	0.019	16.302	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.069	-0.041	18.207	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.024	0.010	13.286	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.006	-0.001	12.626	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.772	0.867	14.250	0.076	0.076	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.818	-0.896	15.933	-0.173	-0.173	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.014	0.008	8.875	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.931	0.975	11.468	0.045	0.045	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.033	-0.009	12.774	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.817	0.916	11.073	0.508	0.508	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.049	-0.006	6.803	-0.217	-0.217	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.810	0.876	6.210	0.996	0.996	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.016	-0.004	9.717	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.936	0.986	6.485	0.447	0.447	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.029	-0.022	10.362	0.036	0.036	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.007	0.011	11.700	-0.021	-0.021	0.000	0.000	0.000	0.000

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