FMO DATABASE

FMODB ID: V24L1

Calculation Name: 1YFI-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YFI

Chain ID: A

ChEMBL ID:

UniProt ID: P11405

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3528185.91036
FMO2-HF: Nuclear repulsion	3424836.121127
FMO2-HF: Total energy	-103349.789233
FMO2-MP2: Total energy	-103656.546177

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.
-11.014	-7.524	11.746	-5.24	-9.994	-0.033

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 : -0.011 / q_NPA : -0.009

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	THR	0	-0.048	-0.052	1.994	-3.994	-0.951	4.471	-3.272	-4.241	0.005
4	A	4	GLU	-1	-0.904	-0.951	2.836	1.993	-0.016	0.041	2.380	-0.412	-0.001
5	A	5	LEU	0	-0.024	-0.010	5.872	0.240	0.240	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.043	0.012	4.072	0.105	0.338	0.000	-0.060	-0.173	0.000
7	A	7	SER	0	-0.057	-0.012	6.229	0.539	0.539	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.938	0.971	7.700	0.790	0.790	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.009	0.014	10.362	0.168	0.168	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.025	-0.053	7.945	0.221	0.221	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.955	-0.963	11.667	-0.292	-0.292	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.814	-0.905	13.720	-0.334	-0.334	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.112	-0.058	14.812	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.005	-0.009	16.472	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.041	-0.033	12.155	0.052	0.052	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.808	-0.912	12.095	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.020	0.004	14.798	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.050	-0.008	17.143	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.089	0.044	17.800	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.066	0.037	15.020	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.084	-0.061	18.891	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.054	-0.022	20.924	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.040	0.009	19.429	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.007	0.002	19.871	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.102	0.039	20.482	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.022	-0.014	15.415	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.020	-0.016	16.299	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.900	-0.939	17.587	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.886	0.948	16.667	0.046	0.046	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.033	0.024	11.371	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.010	0.004	13.784	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.893	0.934	16.074	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.033	-0.001	10.035	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.044	-0.078	7.161	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.850	-0.915	12.302	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.890	0.940	14.494	0.294	0.294	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.020	6.165	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.004	0.003	11.989	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.010	-0.007	13.847	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.826	-0.928	13.922	-0.370	-0.370	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.057	-0.022	9.860	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.061	-0.036	14.237	0.036	0.036	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.947	0.990	17.598	0.265	0.265	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.806	-0.898	19.370	-0.196	-0.196	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.032	0.017	19.695	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.912	-0.961	18.837	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.070	-0.051	15.659	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.008	0.009	15.024	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.968	0.979	16.152	0.107	0.107	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.938	0.988	11.078	0.423	0.423	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.027	-0.038	9.314	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.004	0.009	11.837	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.027	0.015	12.239	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.010	-0.020	10.849	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.015	0.023	8.934	0.151	0.151	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.008	-0.007	6.238	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.001	0.002	5.163	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.043	0.019	2.059	-8.453	-7.872	6.096	-3.220	-3.456	-0.043
59	A	59	GLU	-1	-0.719	-0.829	5.824	-1.437	-1.437	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.912	0.967	8.705	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.876	-0.934	8.281	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.005	-0.005	6.757	0.070	0.070	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.017	-0.006	10.637	0.090	0.090	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.011	-0.009	13.441	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.770	0.891	9.882	0.204	0.204	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.020	-0.003	14.874	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.028	0.003	16.739	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.985	0.994	18.328	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.062	-0.017	18.894	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.043	-0.028	20.696	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.079	-0.029	22.853	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.004	0.003	22.849	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.873	-0.928	22.709	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.026	-0.036	18.552	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.900	-0.949	22.324	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.087	-0.041	25.316	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.049	-0.024	22.461	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.019	25.331	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.890	-0.960	25.308	-0.114	-0.114	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.054	-0.030	20.677	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.026	23.312	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.007	-0.011	19.157	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.065	-0.038	22.075	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.810	-0.916	22.144	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.124	-0.043	23.118	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.873	-0.938	25.860	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.063	-0.040	28.618	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.039	0.041	31.747	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.938	0.954	33.699	0.030	0.030	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.036	-0.001	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.013	-0.007	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.008	0.008	37.014	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.038	0.006	35.281	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.058	-0.023	34.092	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.019	-0.010	30.317	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.010	29.522	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.888	0.962	25.528	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.055	-0.015	24.444	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.807	-0.896	20.675	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.035	0.011	20.106	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.058	-0.021	22.255	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.042	0.022	18.070	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.922	0.967	22.631	0.079	0.079	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.017	0.016	20.163	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.020	0.005	25.811	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.023	0.008	26.387	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.085	0.029	30.065	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.050	-0.005	32.441	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.033	0.012	34.002	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.071	-0.009	33.384	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.021	-0.018	29.943	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.891	0.951	26.362	0.048	0.048	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.050	-0.017	26.734	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	-0.008	22.101	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.018	0.012	23.279	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.017	-0.010	18.081	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.018	-0.023	20.388	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.017	-0.004	14.721	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.895	0.957	15.996	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.046	0.032	12.330	0.042	0.042	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.020	-0.022	13.096	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.087	0.075	12.990	0.026	0.026	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.848	0.912	14.064	-0.186	-0.186	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.972	0.980	15.814	-0.155	-0.155	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.858	0.930	17.740	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.031	0.018	18.777	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.037	-0.024	20.927	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.001	-0.001	22.653	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.036	-0.018	24.591	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.854	-0.928	28.061	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.036	-0.038	30.268	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.790	-0.901	34.829	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.002	-0.036	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.763	-0.875	40.081	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	0.003	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	0.011	35.361	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.081	-0.017	37.730	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.017	0.015	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.032	-0.015	37.639	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.059	-0.029	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.010	0.012	38.485	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.073	-0.043	40.048	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.038	0.012	43.624	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.886	-0.944	47.021	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.048	0.009	48.976	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.809	-0.874	48.339	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.015	0.006	41.542	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.866	0.916	43.566	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.827	-0.916	44.073	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.020	-0.001	43.292	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.007	-0.008	38.724	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.888	0.942	40.606	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.866	0.963	42.922	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.004	-0.009	35.650	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.015	0.012	38.436	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.017	-0.019	39.508	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.862	-0.943	41.093	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.080	-0.033	36.721	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.041	-0.026	36.045	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.065	0.024	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.919	0.953	38.793	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.004	0.006	40.225	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.047	-0.006	41.491	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.052	0.031	43.826	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.018	-0.018	43.405	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.073	0.044	44.328	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.065	0.018	45.208	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.925	0.979	39.063	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.018	-0.017	41.319	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.832	0.874	42.994	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.014	0.000	38.984	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.038	-0.040	38.144	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.913	-0.933	40.120	0.017	0.017	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.009	-0.006	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.007	-0.005	36.609	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.921	-0.947	38.880	0.016	0.016	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.077	0.044	39.075	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.043	-0.031	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.844	0.940	34.482	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.874	-0.943	32.918	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.949	0.984	33.063	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.017	-0.012	32.721	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.036	-0.018	28.290	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.921	0.967	29.497	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.022	0.043	30.181	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.061	-0.018	29.266	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.017	-0.014	25.200	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.001	-0.008	26.603	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.034	-0.012	28.723	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.939	0.963	32.042	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.018	0.011	33.045	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.916	-0.954	35.152	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.868	0.919	32.027	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.042	-0.032	30.980	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.934	-0.970	29.097	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.007	0.023	28.893	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.023	-0.004	30.085	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.056	0.014	27.947	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.038	-0.020	29.019	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.096	-0.061	29.099	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.001	0.009	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.720	-0.852	24.568	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.034	-0.024	19.257	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.071	-0.035	19.695	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.029	0.008	13.535	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.796	0.866	14.413	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.085	0.037	8.331	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.038	-0.023	9.662	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.015	-0.003	8.436	0.170	0.170	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.049	-0.042	8.780	-0.287	-0.287	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.910	-0.944	9.351	0.661	0.661	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.860	0.932	10.481	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.789	-0.869	5.332	0.939	0.939	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.020	0.012	2.298	-2.455	-1.178	1.128	-0.986	-1.419	0.006
215	A	215	VAL	0	-0.057	-0.017	4.045	1.253	1.618	0.010	-0.082	-0.293	0.000
216	A	216	ASP	-1	-0.853	-0.928	5.458	-0.811	-0.811	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.028	-0.014	7.282	0.165	0.165	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.021	-0.006	9.894	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.004	-0.003	13.095	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.855	0.940	16.113	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.089	0.069	19.772	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.015	-0.019	22.948	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.804	-0.902	25.660	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.845	-0.917	23.283	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.089	-0.075	21.624	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.002	-0.015	24.025	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.036	0.013	26.926	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.896	-0.943	22.270	0.032	0.032	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.780	0.894	22.402	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.079	0.038	27.127	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.003	0.009	27.876	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.878	-0.927	24.934	0.059	0.059	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.039	0.006	28.155	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.037	-0.044	31.374	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.870	0.940	28.591	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.061	0.023	32.871	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.918	0.953	32.446	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.929	0.986	33.935	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	239	PRO	0	-0.001	0.008	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.065	0.031	31.557	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.041	-0.018	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.049	0.025	34.256	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.033	-0.023	31.930	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.039	0.022	28.772	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.035	-0.007	26.600	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.057	-0.042	25.437	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	TRP	0	0.002	-0.003	28.672	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.011	-0.002	29.001	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.004	-0.002	32.197	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.013	0.013	31.273	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.056	-0.037	30.805	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.032	0.021	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.006	0.001	33.088	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.991	0.979	36.855	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.006	0.017	40.169	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.937	0.986	38.908	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.914	0.958	34.027	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.015	0.005	34.587	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.031	0.005	27.722	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.030	0.007	28.878	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.863	0.931	24.179	-0.066	-0.066	0.000	0.000	0.000	0.000
262	A	262	GLY	-1	-0.719	-0.795	21.354	0.057	0.057	0.000	0.000	0.000	0.000

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