FMO DATABASE

FMODB ID: 2N6MR

Calculation Name: 4CBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q79CK7

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3468064.848212
FMO2-HF: Nuclear repulsion	3364056.475786
FMO2-HF: Total energy	-104008.372426
FMO2-MP2: Total energy	-104316.719822

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.
-18.505	-12.366	19.17	-9.237	-16.076	-0.052

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 : -0.025 / q_NPA : -0.015

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	VAL	0	0.002	0.018	3.280	-3.813	-1.037	0.128	-1.249	-1.655	0.001
4	A	4	LEU	0	-0.014	-0.014	4.768	0.845	0.943	-0.001	-0.014	-0.083	0.000
5	A	5	ILE	0	-0.004	0.002	8.309	0.029	0.029	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.024	-0.002	10.357	0.098	0.098	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.799	-0.919	13.883	-0.311	-0.311	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.883	-0.958	16.217	-0.220	-0.220	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.042	0.004	19.346	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.043	-0.001	18.725	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.943	-0.970	19.150	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.035	-0.005	16.795	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.076	-0.015	14.863	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.069	0.025	14.319	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.752	0.886	15.520	0.175	0.175	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.032	0.006	9.133	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.844	-0.935	10.644	-0.419	-0.419	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.910	0.976	11.620	0.128	0.128	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.054	-0.030	10.838	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.031	-0.001	6.087	0.071	0.071	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.857	-0.905	7.817	-0.287	-0.287	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.946	-0.993	10.092	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.061	0.031	7.441	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.083	-0.017	5.969	0.124	0.124	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.891	0.947	7.661	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.897	-0.946	11.205	0.110	0.110	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.081	-0.074	8.375	0.095	0.095	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.026	9.786	0.041	0.041	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.031	0.020	4.337	-0.238	0.125	0.011	-0.066	-0.308	0.000
30	A	30	PRO	0	-0.004	0.023	2.724	-1.095	0.136	0.216	-0.589	-0.858	0.000
31	A	31	ILE	0	0.055	0.023	1.857	-8.833	-10.717	11.384	-4.787	-4.713	-0.049
32	A	32	SER	0	-0.056	-0.025	3.759	1.444	2.364	0.007	-0.303	-0.625	0.001
33	A	33	TYR	0	-0.033	-0.038	5.341	-1.186	-1.186	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.881	0.966	7.923	0.638	0.638	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.004	0.005	10.829	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.040	0.014	13.100	0.067	0.067	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.067	0.055	16.173	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.872	0.925	18.999	0.183	0.183	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.048	0.016	19.188	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.988	0.983	19.741	0.128	0.128	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.878	-0.927	17.963	-0.233	-0.233	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.040	0.007	11.363	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.935	-0.982	15.767	-0.278	-0.278	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.898	-0.937	17.932	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.115	-0.068	12.643	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.008	-0.006	13.076	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.966	-0.972	14.301	-0.203	-0.203	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.170	-0.076	13.647	0.086	0.086	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.803	-0.885	10.288	-0.687	-0.687	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.855	-0.944	5.382	0.094	0.094	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.001	-0.013	8.651	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.009	0.003	6.808	0.067	0.067	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.045	0.030	5.464	-0.897	-0.897	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.001	0.030	2.286	0.339	-0.660	3.593	-0.466	-2.128	-0.001
55	A	55	TYR	0	-0.048	-0.054	4.614	-0.073	-0.067	-0.001	-0.006	0.002	0.000
56	A	56	PHE	0	-0.001	-0.017	4.383	0.009	0.120	-0.001	-0.006	-0.105	0.000
57	A	57	LEU	0	0.017	0.000	9.131	0.065	0.065	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.078	0.080	12.784	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.035	-0.034	16.068	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.931	-0.976	19.193	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.027	0.040	17.744	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.075	-0.054	21.782	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.015	0.013	24.891	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.034	0.000	24.923	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.817	-0.919	24.101	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.873	0.923	22.650	0.155	0.155	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.993	1.016	21.591	0.206	0.206	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.040	-0.009	18.007	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.078	-0.042	17.374	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.940	-0.967	19.790	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.005	0.011	15.871	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.026	0.003	15.212	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.053	-0.018	16.202	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.001	0.014	18.123	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.023	0.008	11.955	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.824	0.920	11.775	0.415	0.415	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.077	-0.034	15.878	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.004	0.004	16.756	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.025	-0.029	10.854	0.086	0.086	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.019	0.011	13.919	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.082	-0.072	11.127	0.030	0.030	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.019	0.016	8.719	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.006	0.000	4.868	0.210	0.210	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.017	-0.001	7.542	-0.204	-0.204	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.004	0.002	7.301	0.133	0.133	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.037	-0.018	10.048	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.004	0.007	11.233	0.045	0.045	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.013	-0.038	13.954	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.074	0.049	17.781	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.898	0.972	21.224	0.155	0.155	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.056	0.019	21.378	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.906	-0.958	22.442	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.047	-0.055	21.772	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.063	0.044	19.985	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.003	-0.014	20.843	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.103	-0.054	22.917	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.077	0.054	17.125	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.027	0.006	19.914	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.890	0.950	21.764	0.132	0.132	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.021	0.000	20.696	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.026	-0.016	21.005	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.028	0.026	15.198	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.035	-0.027	15.303	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.033	-0.015	12.928	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.034	0.007	7.325	0.033	0.033	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.849	-0.935	10.414	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.042	-0.025	12.224	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.031	-0.017	11.470	0.043	0.043	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.834	-0.924	14.780	-0.167	-0.167	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.782	0.868	16.742	0.280	0.280	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.851	-0.916	18.072	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.058	-0.012	17.597	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.027	-0.003	19.965	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.792	-0.931	17.843	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.945	-0.947	16.898	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.011	-0.010	16.735	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	0.006	12.791	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.882	0.942	12.641	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.979	0.985	11.600	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.840	0.921	11.977	0.184	0.184	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.028	-0.006	7.682	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.881	-0.948	6.884	0.198	0.198	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.033	-0.014	7.063	0.171	0.171	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.049	0.021	5.941	0.098	0.098	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.026	0.024	2.445	-2.104	-0.875	1.254	-0.534	-1.950	0.002
126	A	126	PHE	0	-0.012	-0.026	3.493	0.866	1.500	0.018	-0.139	-0.514	-0.002
127	A	127	TYR	0	-0.003	0.005	6.092	0.044	0.044	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.008	-0.017	2.263	-1.823	-1.070	2.548	-0.925	-2.376	-0.004
129	A	129	LYS	1	0.941	0.987	4.318	-1.294	-0.791	0.013	-0.101	-0.415	0.000
130	A	130	SER	0	0.008	0.004	5.496	-0.579	-0.560	-0.001	-0.013	-0.006	0.000
131	A	131	MET	0	-0.036	-0.010	8.604	-0.172	-0.172	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.007	0.003	6.465	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.026	-0.028	4.282	-0.308	-0.071	0.003	-0.037	-0.204	0.000
134	A	134	GLU	-1	-0.928	-0.978	7.800	0.491	0.491	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.038	0.003	10.467	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.960	-0.994	13.202	0.168	0.168	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.948	-0.960	16.368	0.104	0.104	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.095	-0.033	13.837	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.019	0.000	17.271	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.890	-0.953	20.106	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.027	0.005	13.554	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.038	-0.030	16.975	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.920	-0.969	13.187	0.095	0.095	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.063	-0.057	13.252	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.087	0.032	8.798	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.069	-0.038	11.672	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.870	0.911	11.486	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.013	0.004	8.045	0.071	0.071	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.019	0.010	6.456	0.392	0.392	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.854	-0.928	5.131	-0.407	-0.265	-0.001	-0.002	-0.138	0.000
151	A	151	LEU	0	-0.052	-0.005	8.065	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.907	0.963	10.616	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.004	0.013	12.063	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.048	0.035	14.787	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.010	-0.021	18.071	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.035	-0.007	21.094	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.786	-0.888	18.524	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.046	-0.001	18.272	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.006	0.029	21.991	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.025	-0.046	24.453	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.013	0.017	19.535	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.860	-0.934	22.778	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.075	-0.054	22.626	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.016	-0.021	20.980	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.001	-0.004	23.606	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.016	0.020	19.735	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.033	-0.001	20.995	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.054	-0.028	17.257	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.966	0.998	14.302	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.055	0.003	17.478	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.862	0.921	18.034	0.048	0.048	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.013	0.007	16.599	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.003	-0.005	19.554	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.087	0.028	22.084	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.849	0.914	22.978	0.078	0.078	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.056	-0.034	23.006	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.063	0.038	16.332	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.004	0.001	19.942	0.023	0.023	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.891	0.963	12.532	0.368	0.368	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.845	-0.916	16.642	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.015	-0.014	12.923	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.016	0.004	11.282	0.016	0.016	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.066	0.017	13.861	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.045	-0.016	16.548	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.014	0.017	20.234	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.030	0.001	22.781	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.793	-0.868	17.685	0.143	0.143	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.008	-0.001	18.387	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.021	-0.027	20.804	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.976	-0.983	22.794	0.092	0.092	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.861	0.938	15.342	-0.157	-0.157	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.756	-0.863	21.771	0.033	0.033	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.907	0.960	24.297	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.024	-0.011	26.142	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.026	0.013	23.348	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.121	-0.049	26.381	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.897	0.948	23.725	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.021	-0.007	20.814	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.024	-0.035	26.570	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.010	0.010	28.813	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.020	0.002	30.184	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.023	-0.009	31.431	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.949	0.960	30.880	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.045	0.034	27.871	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.044	0.023	27.065	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.022	0.004	23.453	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.025	-0.010	25.356	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.020	0.008	24.389	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.020	-0.035	26.551	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.021	0.022	28.393	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.013	-0.021	25.278	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.101	-0.050	29.406	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.873	0.961	32.605	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.901	-0.968	35.535	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.054	-0.032	37.043	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.764	-0.880	39.297	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.903	0.930	41.466	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.933	0.963	43.707	0.013	0.013	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.005	0.001	41.695	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.116	-0.059	40.143	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.861	-0.918	37.109	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.069	-0.042	32.678	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.017	0.006	34.487	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.024	0.018	28.649	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.017	0.004	30.426	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.837	-0.919	29.542	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.897	-0.948	32.753	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.002	0.009	29.097	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.914	0.941	32.417	0.030	0.030	0.000	0.000	0.000	0.000
230	A	230	CYS	0	0.042	0.047	30.364	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.039	-0.007	29.688	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.081	0.058	32.305	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.068	-0.041	34.550	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.914	0.947	33.507	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.028	0.000	38.890	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.915	0.945	41.175	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.009	0.016	34.962	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.947	1.017	37.662	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.967	0.966	39.776	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.026	0.001	37.567	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.976	1.013	33.742	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.842	-0.915	37.119	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.157	-0.076	39.858	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.011	0.008	33.165	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.871	-0.949	34.719	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.979	0.996	37.082	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.802	0.892	39.380	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	SER	0	0.083	0.047	34.634	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.068	0.039	32.549	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.859	0.945	37.403	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.039	-0.005	36.442	0.000	0.000	0.000	0.000	0.000	0.000

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