FMO DATABASE

FMODB ID: 2JYZR

Calculation Name: 5NCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NCS

Chain ID: A

ChEMBL ID:

UniProt ID: G8UQY8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6326226.184616
FMO2-HF: Nuclear repulsion	6177205.803526
FMO2-HF: Total energy	-149020.38109
FMO2-MP2: Total energy	-149448.0257

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
0.774	4.033	0.012	-1.183	-2.088	0.001

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	-2	GLY	0	0.047	0.017	3.832	0.119	1.719	-0.015	-0.646	-0.939	0.003
4	A	-1	SER	0	0.021	-0.008	5.453	0.338	0.338	0.000	0.000	0.000	0.000
5	A	39	GLU	-1	-0.846	-0.880	5.778	-3.471	-3.471	0.000	0.000	0.000	0.000
6	A	40	LYS	1	0.855	0.934	8.013	1.084	1.084	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.011	0.007	9.683	0.226	0.226	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.894	-0.938	12.429	-0.453	-0.453	0.000	0.000	0.000	0.000
9	A	43	LYS	1	0.886	0.955	6.531	2.167	2.167	0.000	0.000	0.000	0.000
10	A	44	ASP	-1	-0.738	-0.855	12.661	-0.581	-0.581	0.000	0.000	0.000	0.000
11	A	45	ASN	0	-0.024	-0.021	14.703	0.105	0.105	0.000	0.000	0.000	0.000
12	A	46	ALA	0	0.000	-0.002	15.418	0.058	0.058	0.000	0.000	0.000	0.000
13	A	47	PHE	0	-0.023	-0.007	15.913	0.059	0.059	0.000	0.000	0.000	0.000
14	A	48	ALA	0	-0.009	-0.018	17.735	0.052	0.052	0.000	0.000	0.000	0.000
15	A	49	PHE	0	-0.010	-0.016	20.561	0.036	0.036	0.000	0.000	0.000	0.000
16	A	50	ASP	-1	-0.772	-0.861	19.921	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	51	LEU	0	0.010	0.015	21.641	0.031	0.031	0.000	0.000	0.000	0.000
18	A	52	LEU	0	-0.014	-0.007	23.343	0.025	0.025	0.000	0.000	0.000	0.000
19	A	53	GLN	0	-0.034	-0.027	25.022	0.015	0.015	0.000	0.000	0.000	0.000
20	A	54	THR	0	-0.018	-0.011	24.564	0.020	0.020	0.000	0.000	0.000	0.000
21	A	55	THR	0	-0.061	-0.066	26.645	0.017	0.017	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.775	0.874	29.000	0.113	0.113	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.771	0.886	29.602	0.115	0.115	0.000	0.000	0.000	0.000
24	A	58	HIS	0	-0.092	-0.058	29.627	0.015	0.015	0.000	0.000	0.000	0.000
25	A	59	VAL	0	-0.034	0.000	32.354	0.005	0.005	0.000	0.000	0.000	0.000
26	A	60	THR	0	-0.008	-0.012	34.958	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.916	-0.954	36.898	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.009	0.004	37.796	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	63	ASN	0	-0.029	-0.018	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	64	VAL	0	0.022	0.016	30.428	0.002	0.002	0.000	0.000	0.000	0.000
31	A	65	PHE	0	0.015	-0.007	29.907	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	66	ILE	0	0.041	0.051	25.056	0.009	0.009	0.000	0.000	0.000	0.000
33	A	67	SER	0	0.016	0.001	23.712	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.021	0.002	20.435	0.004	0.004	0.000	0.000	0.000	0.000
35	A	69	LEU	0	0.060	0.044	16.528	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	70	SER	0	0.033	-0.015	18.603	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.023	-0.004	20.665	0.017	0.017	0.000	0.000	0.000	0.000
38	A	72	SER	0	0.000	0.007	14.816	0.031	0.031	0.000	0.000	0.000	0.000
39	A	73	MET	0	0.000	0.005	15.900	0.033	0.033	0.000	0.000	0.000	0.000
40	A	74	ALA	0	-0.008	-0.012	17.560	0.033	0.033	0.000	0.000	0.000	0.000
41	A	75	LEU	0	0.000	-0.017	18.145	0.030	0.030	0.000	0.000	0.000	0.000
42	A	76	ASN	0	0.047	0.027	13.095	0.018	0.018	0.000	0.000	0.000	0.000
43	A	77	MET	0	-0.047	0.011	15.994	0.038	0.038	0.000	0.000	0.000	0.000
44	A	78	THR	0	-0.030	-0.031	18.914	0.026	0.026	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.015	-0.014	12.298	0.028	0.028	0.000	0.000	0.000	0.000
46	A	80	ASN	0	-0.014	-0.010	15.385	0.078	0.078	0.000	0.000	0.000	0.000
47	A	81	GLY	0	-0.008	-0.006	16.855	0.034	0.034	0.000	0.000	0.000	0.000
48	A	82	ALA	0	-0.066	-0.012	17.310	0.006	0.006	0.000	0.000	0.000	0.000
49	A	83	ALA	0	0.010	0.008	17.353	0.034	0.034	0.000	0.000	0.000	0.000
50	A	84	GLY	0	0.034	0.009	17.598	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	85	VAL	0	0.082	0.029	17.394	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	86	THR	0	-0.005	0.025	18.769	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	87	ALA	0	0.036	0.009	14.860	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.901	-0.945	14.285	0.061	0.061	0.000	0.000	0.000	0.000
55	A	89	GLU	-1	-0.761	-0.875	15.061	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	90	MET	0	-0.051	-0.021	16.369	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	91	LYS	1	0.921	0.951	8.688	-0.210	-0.210	0.000	0.000	0.000	0.000
58	A	92	THR	0	-0.053	-0.029	12.425	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	93	ALA	0	-0.006	0.005	14.524	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	94	LEU	0	-0.031	-0.021	13.767	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	95	ARG	1	0.800	0.897	12.332	0.301	0.301	0.000	0.000	0.000	0.000
62	A	96	GLU	-1	-0.827	-0.935	8.692	-0.713	-0.713	0.000	0.000	0.000	0.000
63	A	97	THR	0	0.017	-0.004	7.919	0.026	0.026	0.000	0.000	0.000	0.000
64	A	98	GLY	0	-0.042	-0.016	5.549	-0.332	-0.332	0.000	0.000	0.000	0.000
65	A	99	TYR	0	-0.035	-0.030	3.083	0.669	1.454	0.015	-0.200	-0.600	0.000
66	A	100	THR	0	-0.008	-0.030	4.912	-0.237	-0.111	-0.001	-0.004	-0.121	0.000
67	A	101	MET	0	0.002	-0.006	7.018	-0.331	-0.331	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.926	-0.953	8.143	0.679	0.679	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.799	-0.872	3.617	1.059	1.807	0.013	-0.333	-0.428	-0.002
70	A	104	ILE	0	-0.040	-0.026	6.709	-0.269	-0.269	0.000	0.000	0.000	0.000
71	A	105	ASN	0	0.003	0.009	9.401	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	106	GLU	-1	-0.891	-0.936	9.171	0.106	0.106	0.000	0.000	0.000	0.000
73	A	107	TYR	0	-0.054	-0.035	8.731	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	108	SER	0	-0.002	-0.021	10.627	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	109	HIS	0	-0.032	-0.001	13.824	0.040	0.040	0.000	0.000	0.000	0.000
76	A	110	SER	0	-0.053	-0.047	12.389	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	111	LEU	0	0.006	0.003	14.137	0.026	0.026	0.000	0.000	0.000	0.000
78	A	112	ARG	1	0.882	0.928	15.860	0.158	0.158	0.000	0.000	0.000	0.000
79	A	113	GLU	-1	-0.808	-0.905	18.527	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.078	-0.025	18.445	0.019	0.019	0.000	0.000	0.000	0.000
81	A	115	LEU	0	0.001	-0.012	19.035	0.020	0.020	0.000	0.000	0.000	0.000
82	A	116	LEU	0	-0.014	-0.012	21.937	0.015	0.015	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.934	0.974	21.746	0.138	0.138	0.000	0.000	0.000	0.000
84	A	118	VAL	0	-0.039	-0.002	23.102	0.010	0.010	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.778	-0.864	25.137	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	120	PRO	0	-0.005	-0.013	28.652	0.003	0.003	0.000	0.000	0.000	0.000
87	A	121	SER	0	-0.108	-0.058	31.446	0.006	0.006	0.000	0.000	0.000	0.000
88	A	122	THR	0	-0.065	-0.048	29.064	0.004	0.004	0.000	0.000	0.000	0.000
89	A	123	THR	0	-0.058	-0.016	31.312	0.005	0.005	0.000	0.000	0.000	0.000
90	A	124	ILE	0	0.008	-0.017	24.816	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.017	0.020	27.480	0.006	0.006	0.000	0.000	0.000	0.000
92	A	126	MET	0	-0.015	-0.015	21.275	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	127	ALA	0	0.003	0.016	25.146	0.005	0.005	0.000	0.000	0.000	0.000
94	A	128	ASN	0	0.039	0.006	21.980	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	129	SER	0	0.011	0.000	25.667	0.010	0.010	0.000	0.000	0.000	0.000
96	A	130	ILE	0	0.036	0.026	22.817	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	131	TRP	0	-0.039	-0.020	27.405	0.010	0.010	0.000	0.000	0.000	0.000
98	A	132	TYR	0	0.041	0.014	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.993	0.997	31.518	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	134	GLN	0	-0.045	-0.015	34.278	0.005	0.005	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.009	-0.013	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	136	GLU	-1	-0.838	-0.912	30.900	0.058	0.058	0.000	0.000	0.000	0.000
103	A	137	LEU	0	-0.019	-0.012	31.984	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	138	VAL	0	-0.003	0.003	26.065	0.005	0.005	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.854	0.914	24.740	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.889	-0.957	25.072	0.060	0.060	0.000	0.000	0.000	0.000
107	A	141	PRO	0	-0.015	-0.012	20.505	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	142	PHE	0	0.024	0.035	20.405	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	143	ILE	0	0.009	0.013	21.499	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	144	LEU	0	0.002	-0.004	21.858	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	145	ALA	0	0.004	0.022	17.300	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	146	ASN	0	0.000	-0.027	18.719	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	147	ARG	1	0.884	0.938	20.890	0.000	0.000	0.000	0.000	0.000	0.000
114	A	148	THR	0	-0.066	-0.046	17.986	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	149	HIS	0	0.022	0.013	14.465	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	150	TYR	0	0.007	-0.028	14.411	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	151	ASP	-1	-0.842	-0.911	19.984	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	152	ALA	0	-0.013	0.000	22.949	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.878	-0.936	24.535	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	154	VAL	0	0.036	0.010	24.759	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	155	LYS	1	0.826	0.897	27.892	0.023	0.023	0.000	0.000	0.000	0.000
122	A	156	ALA	0	0.038	0.040	31.684	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	157	VAL	0	-0.030	-0.030	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	158	ASP	-1	-0.772	-0.866	36.857	0.000	0.000	0.000	0.000	0.000	0.000
125	A	159	PHE	0	-0.074	-0.047	33.090	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	160	SER	0	-0.026	-0.025	39.311	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.030	0.001	42.468	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	162	PRO	0	0.002	-0.010	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	163	ALA	0	0.000	0.005	43.524	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	164	THR	0	0.015	-0.009	37.740	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	165	LEU	0	0.028	0.027	38.982	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.022	-0.017	39.686	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	167	ALA	0	0.032	0.027	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	168	ILE	0	-0.004	0.003	34.019	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	169	ASN	0	-0.025	-0.037	35.745	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	170	GLY	0	0.061	0.044	37.920	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	171	TRP	0	-0.071	-0.026	28.610	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	172	CYS	0	-0.027	-0.015	33.291	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	173	ALA	0	0.013	0.023	34.335	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.002	0.005	33.195	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.859	0.943	27.281	0.050	0.050	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.094	-0.058	31.135	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	177	ASN	0	-0.042	-0.008	33.082	0.002	0.002	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.891	-0.963	36.268	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.856	0.948	34.751	0.075	0.075	0.000	0.000	0.000	0.000
146	A	180	ILE	0	-0.046	-0.027	31.962	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	THR	0	0.031	0.015	36.066	0.002	0.002	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.827	0.908	38.505	0.044	0.044	0.000	0.000	0.000	0.000
149	A	183	ILE	0	0.015	0.000	31.107	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.031	-0.022	33.878	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.834	-0.912	37.420	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	186	TYR	0	0.010	-0.012	39.551	0.003	0.003	0.000	0.000	0.000	0.000
153	A	187	ILE	0	-0.015	0.006	36.442	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	188	PRO	0	-0.019	0.014	37.337	0.002	0.002	0.000	0.000	0.000	0.000
155	A	189	GLY	0	0.086	0.024	39.020	0.000	0.000	0.000	0.000	0.000	0.000
156	A	190	ASN	0	-0.059	-0.039	38.478	0.001	0.001	0.000	0.000	0.000	0.000
157	A	191	ALA	0	-0.008	0.010	34.694	0.001	0.001	0.000	0.000	0.000	0.000
158	A	192	PHE	0	0.020	0.008	31.112	0.003	0.003	0.000	0.000	0.000	0.000
159	A	193	MET	0	0.055	0.007	24.591	0.005	0.005	0.000	0.000	0.000	0.000
160	A	194	TYR	0	-0.024	-0.013	29.252	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	195	LEU	0	0.033	0.032	22.237	0.005	0.005	0.000	0.000	0.000	0.000
162	A	196	ILE	0	-0.043	-0.033	26.553	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	197	ASN	0	0.041	0.005	24.284	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	198	ALA	0	-0.002	-0.007	26.821	0.000	0.000	0.000	0.000	0.000	0.000
165	A	199	VAL	0	-0.030	-0.001	25.404	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	TYR	0	0.005	0.001	28.359	0.005	0.005	0.000	0.000	0.000	0.000
167	A	201	PHE	0	0.028	0.010	27.737	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	202	LYS	1	0.788	0.862	31.005	0.089	0.089	0.000	0.000	0.000	0.000
169	A	203	GLY	0	0.091	0.064	33.083	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	ILE	0	-0.014	0.004	33.925	0.004	0.004	0.000	0.000	0.000	0.000
171	A	205	TRP	0	0.006	-0.008	33.686	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	206	VAL	0	0.009	0.020	33.435	0.004	0.004	0.000	0.000	0.000	0.000
173	A	207	THR	0	0.022	0.018	36.304	0.005	0.005	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.013	0.014	39.682	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	209	PHE	0	0.004	0.012	39.586	0.002	0.002	0.000	0.000	0.000	0.000
176	A	210	LYS	1	0.873	0.916	44.314	0.057	0.057	0.000	0.000	0.000	0.000
177	A	211	LYS	1	1.011	0.989	47.255	0.055	0.055	0.000	0.000	0.000	0.000
178	A	212	SER	0	-0.030	-0.031	49.307	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	ASP	-1	-0.887	-0.917	48.996	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	214	THR	0	-0.051	-0.032	47.698	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	215	LYS	1	0.912	0.964	49.851	0.054	0.054	0.000	0.000	0.000	0.000
182	A	216	ARG	1	0.823	0.899	50.854	0.049	0.049	0.000	0.000	0.000	0.000
183	A	217	ALA	0	0.002	-0.002	49.818	0.001	0.001	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.007	0.006	50.578	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	PHE	0	-0.025	-0.021	41.382	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	220	ARG	1	0.860	0.921	46.315	0.070	0.070	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.857	0.890	44.513	0.055	0.055	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.024	0.001	41.279	0.001	0.001	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.833	-0.880	43.305	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	224	GLY	0	0.019	0.021	46.242	0.003	0.003	0.000	0.000	0.000	0.000
191	A	225	THR	0	-0.075	-0.038	48.566	0.003	0.003	0.000	0.000	0.000	0.000
192	A	226	THR	0	-0.032	-0.027	48.811	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	227	GLN	0	-0.005	-0.003	45.985	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	GLU	-1	-0.824	-0.899	50.445	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	229	VAL	0	-0.029	-0.020	46.270	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.027	-0.033	47.664	0.004	0.004	0.000	0.000	0.000	0.000
197	A	231	MET	0	-0.026	-0.009	45.861	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	232	MET	0	0.023	0.038	40.738	0.004	0.004	0.000	0.000	0.000	0.000
199	A	233	ALA	0	-0.026	-0.033	45.525	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	234	GLN	0	-0.019	-0.019	40.716	0.002	0.002	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.915	0.970	44.072	0.059	0.059	0.000	0.000	0.000	0.000
202	A	236	SER	0	0.077	0.045	40.511	0.003	0.003	0.000	0.000	0.000	0.000
203	A	237	THR	0	-0.033	-0.012	36.972	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	PHE	0	0.026	0.008	35.607	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	239	GLY	0	0.017	0.016	32.113	0.002	0.002	0.000	0.000	0.000	0.000
206	A	240	TYR	0	-0.002	-0.045	33.145	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	THR	0	0.008	0.010	30.193	0.002	0.002	0.000	0.000	0.000	0.000
208	A	242	THR	0	0.001	0.000	33.530	0.005	0.005	0.000	0.000	0.000	0.000
209	A	243	ASP	-1	-0.821	-0.872	31.567	-0.160	-0.160	0.000	0.000	0.000	0.000
210	A	244	GLU	-1	-0.918	-0.952	34.204	-0.093	-0.093	0.000	0.000	0.000	0.000
211	A	245	CYS	0	-0.077	-0.026	33.955	0.008	0.008	0.000	0.000	0.000	0.000
212	A	247	GLN	0	0.080	0.072	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	248	TYR	0	-0.019	-0.054	30.810	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	249	LEU	0	-0.022	-0.013	33.636	0.004	0.004	0.000	0.000	0.000	0.000
215	A	250	GLU	-1	-0.793	-0.857	27.420	-0.203	-0.203	0.000	0.000	0.000	0.000
216	A	251	MET	0	-0.070	-0.037	31.724	0.009	0.009	0.000	0.000	0.000	0.000
217	A	252	ASP	-1	-0.757	-0.874	30.047	-0.163	-0.163	0.000	0.000	0.000	0.000
218	A	253	TYR	0	-0.015	-0.017	30.078	0.008	0.008	0.000	0.000	0.000	0.000
219	A	254	GLY	0	0.039	0.026	31.210	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	255	ASN	0	-0.048	-0.037	28.403	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	256	LYS	1	0.901	0.943	29.014	0.112	0.112	0.000	0.000	0.000	0.000
222	A	257	ALA	0	0.049	0.055	25.112	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	258	PHE	0	0.005	-0.002	23.575	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	259	SER	0	-0.035	-0.045	26.921	0.009	0.009	0.000	0.000	0.000	0.000
225	A	260	MET	0	-0.027	-0.001	28.073	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.026	-0.012	26.410	0.006	0.006	0.000	0.000	0.000	0.000
227	A	262	VAL	0	-0.033	-0.019	30.252	0.001	0.001	0.000	0.000	0.000	0.000
228	A	263	MET	0	0.016	0.001	27.824	0.000	0.000	0.000	0.000	0.000	0.000
229	A	264	LEU	0	-0.018	-0.011	33.713	0.005	0.005	0.000	0.000	0.000	0.000
230	A	265	PRO	0	0.010	0.012	36.611	0.001	0.001	0.000	0.000	0.000	0.000
231	A	266	ASN	0	0.022	0.012	38.252	0.005	0.005	0.000	0.000	0.000	0.000
232	A	267	GLU	-1	-0.979	-0.991	40.820	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	268	GLY	0	-0.014	-0.008	43.705	0.000	0.000	0.000	0.000	0.000	0.000
234	A	269	GLN	0	-0.005	0.004	38.211	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	270	THR	0	-0.090	-0.086	38.411	0.002	0.002	0.000	0.000	0.000	0.000
236	A	271	THR	0	-0.013	-0.055	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	272	ARG	1	0.872	0.932	33.572	0.095	0.095	0.000	0.000	0.000	0.000
238	A	273	ASP	-1	-0.756	-0.844	33.260	-0.106	-0.106	0.000	0.000	0.000	0.000
239	A	274	VAL	0	-0.024	-0.023	30.898	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	275	ILE	0	-0.027	-0.026	28.791	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.867	-0.917	28.304	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	277	GLN	0	-0.030	-0.001	28.436	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	278	LEU	0	-0.078	-0.024	25.227	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	279	ASP	-1	-0.723	-0.853	21.547	-0.256	-0.256	0.000	0.000	0.000	0.000
245	A	280	ASN	0	0.008	-0.033	16.483	0.049	0.049	0.000	0.000	0.000	0.000
246	A	281	LYS	1	0.827	0.919	20.021	0.231	0.231	0.000	0.000	0.000	0.000
247	A	282	HIS	0	-0.030	-0.049	21.710	0.004	0.004	0.000	0.000	0.000	0.000
248	A	283	TRP	0	0.049	0.024	20.701	0.026	0.026	0.000	0.000	0.000	0.000
249	A	284	SER	0	0.013	-0.005	20.002	0.022	0.022	0.000	0.000	0.000	0.000
250	A	285	MET	0	-0.066	-0.028	22.358	0.011	0.011	0.000	0.000	0.000	0.000
251	A	286	ILE	0	0.018	0.034	25.888	0.014	0.014	0.000	0.000	0.000	0.000
252	A	287	ILE	0	0.029	0.006	22.609	0.015	0.015	0.000	0.000	0.000	0.000
253	A	288	LYS	1	0.879	0.926	21.474	0.280	0.280	0.000	0.000	0.000	0.000
254	A	289	GLY	0	0.005	0.020	25.855	0.013	0.013	0.000	0.000	0.000	0.000
255	A	290	ILE	0	-0.044	0.002	28.352	0.016	0.016	0.000	0.000	0.000	0.000
256	A	291	ARG	1	0.843	0.913	29.017	0.153	0.153	0.000	0.000	0.000	0.000
257	A	292	PRO	0	-0.020	0.001	32.751	0.003	0.003	0.000	0.000	0.000	0.000
258	A	293	THR	0	0.007	-0.008	35.259	0.006	0.006	0.000	0.000	0.000	0.000
259	A	294	GLN	0	0.006	0.017	38.335	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	295	VAL	0	0.019	0.001	38.740	0.001	0.001	0.000	0.000	0.000	0.000
261	A	296	SER	0	-0.060	-0.029	41.992	0.003	0.003	0.000	0.000	0.000	0.000
262	A	297	LEU	0	0.010	0.004	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	298	ARG	1	0.896	0.949	42.985	0.069	0.069	0.000	0.000	0.000	0.000
264	A	299	MET	0	0.033	0.025	36.354	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	300	PRO	0	0.011	0.012	41.279	0.003	0.003	0.000	0.000	0.000	0.000
266	A	301	ARG	1	0.801	0.880	41.711	0.058	0.058	0.000	0.000	0.000	0.000
267	A	302	PHE	0	-0.032	-0.022	35.546	0.003	0.003	0.000	0.000	0.000	0.000
268	A	303	LYS	1	0.894	0.938	38.496	0.065	0.065	0.000	0.000	0.000	0.000
269	A	304	THR	0	-0.032	-0.017	34.511	0.004	0.004	0.000	0.000	0.000	0.000
270	A	305	GLU	-1	-0.830	-0.896	35.297	-0.072	-0.072	0.000	0.000	0.000	0.000
271	A	306	CYS	0	-0.065	-0.010	32.550	0.003	0.003	0.000	0.000	0.000	0.000
272	A	307	LYS	1	0.892	0.945	32.681	0.056	0.056	0.000	0.000	0.000	0.000
273	A	308	TYR	0	0.039	0.017	29.295	0.000	0.000	0.000	0.000	0.000	0.000
274	A	309	GLY	0	-0.024	-0.016	30.380	0.002	0.002	0.000	0.000	0.000	0.000
275	A	310	LEU	0	0.015	-0.003	24.433	0.004	0.004	0.000	0.000	0.000	0.000
276	A	311	GLU	-1	-0.678	-0.814	26.793	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	312	LYS	1	0.875	0.945	28.023	0.058	0.058	0.000	0.000	0.000	0.000
278	A	313	LYS	1	0.983	0.976	29.810	0.066	0.066	0.000	0.000	0.000	0.000
279	A	314	ILE	0	-0.005	0.011	25.241	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	315	LEU	0	0.053	0.018	21.153	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	316	PRO	0	-0.001	0.002	23.271	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	317	GLU	-1	-0.827	-0.885	24.601	-0.111	-0.111	0.000	0.000	0.000	0.000
283	A	318	MET	0	-0.034	-0.005	20.046	0.002	0.002	0.000	0.000	0.000	0.000
284	A	319	GLY	0	0.016	0.014	20.130	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	320	MET	0	-0.078	-0.008	19.611	0.006	0.006	0.000	0.000	0.000	0.000
286	A	321	ASN	0	-0.059	-0.052	21.488	0.003	0.003	0.000	0.000	0.000	0.000
287	A	322	VAL	0	0.021	0.007	22.750	0.005	0.005	0.000	0.000	0.000	0.000
288	A	323	PRO	0	0.001	-0.005	20.906	0.007	0.007	0.000	0.000	0.000	0.000
289	A	324	PHE	0	-0.023	-0.014	23.724	0.003	0.003	0.000	0.000	0.000	0.000
290	A	325	THR	0	-0.033	-0.025	27.094	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	326	GLU	-1	-0.952	-0.978	28.274	0.015	0.015	0.000	0.000	0.000	0.000
292	A	327	THR	0	-0.009	-0.007	27.340	0.003	0.003	0.000	0.000	0.000	0.000
293	A	328	ALA	0	-0.075	-0.010	24.366	0.006	0.006	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.880	-0.953	22.490	0.101	0.101	0.000	0.000	0.000	0.000
295	A	330	PHE	0	-0.014	-0.032	20.609	0.001	0.001	0.000	0.000	0.000	0.000
296	A	331	PRO	0	0.055	0.034	21.434	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	332	GLY	0	-0.002	-0.004	21.139	0.004	0.004	0.000	0.000	0.000	0.000
298	A	333	ILE	0	-0.057	-0.027	22.181	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	334	THR	0	-0.023	-0.016	24.710	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	335	ASP	-1	-0.883	-0.921	27.402	0.095	0.095	0.000	0.000	0.000	0.000
301	A	336	ALA	0	-0.055	-0.017	29.341	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	337	ALA	0	0.015	0.007	29.696	0.001	0.001	0.000	0.000	0.000	0.000
303	A	338	ILE	0	-0.023	-0.025	26.484	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	339	PHE	0	0.023	0.023	26.339	0.003	0.003	0.000	0.000	0.000	0.000
305	A	340	ILE	0	-0.009	-0.009	22.264	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	341	SER	0	-0.023	-0.003	26.934	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	342	ARG	1	0.781	0.861	29.417	0.051	0.051	0.000	0.000	0.000	0.000
308	A	343	VAL	0	0.056	0.040	24.144	0.003	0.003	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.085	-0.036	27.186	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	345	HIS	0	0.028	0.024	25.618	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	346	LYS	1	0.860	0.919	28.393	0.075	0.075	0.000	0.000	0.000	0.000
312	A	347	THR	0	-0.044	-0.024	28.426	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	PHE	0	0.029	-0.004	31.078	0.009	0.009	0.000	0.000	0.000	0.000
314	A	349	VAL	0	0.016	0.019	32.338	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	350	GLN	0	-0.057	-0.046	34.258	0.008	0.008	0.000	0.000	0.000	0.000
316	A	351	VAL	0	-0.004	0.019	36.051	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	352	ASP	-1	-0.812	-0.913	38.424	-0.073	-0.073	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.757	-0.882	40.675	-0.068	-0.068	0.000	0.000	0.000	0.000
319	A	354	GLU	-1	-0.901	-0.937	40.369	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	355	GLY	0	0.028	-0.014	39.004	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	356	THR	0	-0.089	-0.043	36.104	0.004	0.004	0.000	0.000	0.000	0.000
322	A	357	GLU	-1	-0.934	-0.950	39.018	-0.078	-0.078	0.000	0.000	0.000	0.000
323	A	358	ALA	0	-0.014	-0.013	42.016	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	359	ALA	0	0.005	-0.006	43.372	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	360	ALA	0	0.003	0.005	44.133	0.003	0.003	0.000	0.000	0.000	0.000
326	A	361	VAL	0	-0.013	-0.008	46.147	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	362	THR	0	-0.006	-0.029	45.240	0.000	0.000	0.000	0.000	0.000	0.000
328	A	363	ALA	0	0.052	0.000	47.941	0.002	0.002	0.000	0.000	0.000	0.000
329	A	364	VAL	0	0.010	0.007	47.817	0.002	0.002	0.000	0.000	0.000	0.000
330	A	365	GLU	-1	-0.837	-0.881	48.809	-0.059	-0.059	0.000	0.000	0.000	0.000
331	A	366	MET	0	-0.058	-0.029	50.875	0.003	0.003	0.000	0.000	0.000	0.000
332	A	367	VAL	0	-0.037	-0.014	53.373	0.002	0.002	0.000	0.000	0.000	0.000
333	A	368	LYS	1	0.852	0.926	55.615	0.048	0.048	0.000	0.000	0.000	0.000
334	A	369	THR	0	0.041	0.015	54.994	0.001	0.001	0.000	0.000	0.000	0.000
335	A	370	SER	0	-0.034	-0.002	53.079	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	371	SER	0	0.054	0.019	47.902	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	372	PRO	0	-0.031	-0.016	48.259	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	SER	0	0.010	0.014	43.357	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	374	THR	0	-0.019	-0.021	42.331	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	375	THR	0	-0.001	0.010	45.277	0.002	0.002	0.000	0.000	0.000	0.000
341	A	376	PRO	0	-0.038	-0.031	44.422	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	377	ILE	0	0.078	0.053	40.392	0.004	0.004	0.000	0.000	0.000	0.000
343	A	378	ASN	0	-0.067	-0.031	43.410	0.003	0.003	0.000	0.000	0.000	0.000
344	A	379	PHE	0	0.068	0.036	36.373	0.000	0.000	0.000	0.000	0.000	0.000
345	A	380	HIS	0	-0.027	-0.043	42.038	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	ILE	0	0.045	0.030	38.700	0.001	0.001	0.000	0.000	0.000	0.000
347	A	382	ASN	0	0.019	0.009	42.382	0.000	0.000	0.000	0.000	0.000	0.000
348	A	383	LYS	1	0.874	0.947	41.272	0.093	0.093	0.000	0.000	0.000	0.000
349	A	384	PRO	0	0.032	0.022	39.438	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	385	PHE	0	-0.039	-0.017	35.391	0.000	0.000	0.000	0.000	0.000	0.000
351	A	386	VAL	0	0.053	0.026	30.310	0.002	0.002	0.000	0.000	0.000	0.000
352	A	387	PHE	0	-0.021	-0.020	31.492	0.002	0.002	0.000	0.000	0.000	0.000
353	A	388	ALA	0	0.029	0.013	26.057	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	389	ILE	0	-0.023	0.001	26.849	0.008	0.008	0.000	0.000	0.000	0.000
355	A	390	ARG	1	0.882	0.926	22.404	0.232	0.232	0.000	0.000	0.000	0.000
356	A	391	GLU	-1	-0.715	-0.803	19.887	-0.281	-0.281	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.751	0.862	21.104	0.150	0.150	0.000	0.000	0.000	0.000
358	A	393	SER	0	-0.105	-0.075	19.842	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.042	-0.052	15.762	-0.033	-0.033	0.000	0.000	0.000	0.000
360	A	395	GLY	0	-0.009	-0.009	16.511	-0.048	-0.048	0.000	0.000	0.000	0.000
361	A	396	VAL	0	0.018	0.020	16.033	0.000	0.000	0.000	0.000	0.000	0.000
362	A	397	ILE	0	-0.007	0.002	18.628	0.052	0.052	0.000	0.000	0.000	0.000
363	A	398	LEU	0	-0.008	0.003	20.826	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	399	PHE	0	-0.023	-0.017	22.793	0.011	0.011	0.000	0.000	0.000	0.000
365	A	400	ILE	0	0.011	0.008	24.534	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	401	GLY	0	0.007	0.001	27.017	0.007	0.007	0.000	0.000	0.000	0.000
367	A	402	GLU	-1	-0.774	-0.846	30.423	-0.111	-0.111	0.000	0.000	0.000	0.000
368	A	403	ILE	0	-0.057	-0.008	33.877	0.005	0.005	0.000	0.000	0.000	0.000
369	A	404	GLY	0	0.080	0.025	37.381	0.001	0.001	0.000	0.000	0.000	0.000
370	A	405	GLU	-1	-0.854	-0.920	40.141	-0.058	-0.058	0.000	0.000	0.000	0.000
371	A	406	VAL	0	-0.010	0.014	41.537	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	407	LYS	1	0.904	0.946	41.542	0.073	0.073	0.000	0.000	0.000	0.000
373	A	408	GLU	-1	-0.757	-0.846	42.467	-0.064	-0.064	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)