FMO DATABASE

FMODB ID: YZQK2

Calculation Name: 2C7B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C7B

Chain ID: A

ChEMBL ID:

UniProt ID: Q5G935

Base Structure: X-ray

Registration Date: 2023-06-21

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4214099.678917
FMO2-HF: Nuclear repulsion	4103900.92609
FMO2-HF: Total energy	-110198.752827
FMO2-MP2: Total energy	-110526.018425

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:17:LEU)

Summations of interaction energy for fragment #1(A:17:LEU)

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.
-8.485	-2.206	6.677	-3.374	-9.583	-0.013

Interaction energy analysis for fragmet #1(A:17:LEU)

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 : -0.018

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	19	ILE	0	0.027	0.006	3.825	-2.439	-0.709	-0.021	-0.801	-0.907	0.002
4	A	20	ALA	0	-0.043	-0.013	5.486	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	21	ALA	0	-0.033	-0.005	6.037	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	22	SER	0	-0.043	-0.051	7.574	0.170	0.170	0.000	0.000	0.000	0.000
7	A	23	PRO	0	0.052	-0.001	7.659	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.005	-0.014	7.877	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.864	-0.903	7.766	-0.644	-0.644	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.033	0.027	2.171	-1.360	-0.668	2.490	-0.498	-2.684	-0.003
11	A	27	ARG	1	0.733	0.818	4.273	0.035	0.229	-0.001	-0.023	-0.170	0.000
12	A	28	ARG	1	0.917	0.965	6.864	0.611	0.611	0.000	0.000	0.000	0.000
13	A	29	GLN	0	0.027	0.022	2.619	-2.279	-0.565	0.930	-0.900	-1.745	-0.010
14	A	30	VAL	0	0.007	-0.004	2.489	-0.525	-0.110	1.078	-0.229	-1.264	-0.001
15	A	31	GLU	-1	-0.761	-0.825	4.545	-0.276	-0.239	-0.001	-0.013	-0.024	0.000
16	A	32	GLU	-1	-0.979	-0.984	8.117	-0.712	-0.712	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.018	-0.007	2.121	-1.466	-0.969	1.354	-0.595	-1.257	0.000
18	A	34	SER	0	-0.006	-0.011	7.070	0.092	0.092	0.000	0.000	0.000	0.000
19	A	35	ARG	1	0.841	0.893	8.884	0.337	0.337	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.005	0.022	9.786	0.044	0.044	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.045	-0.027	9.623	0.049	0.049	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.054	-0.028	13.136	0.026	0.026	0.000	0.000	0.000	0.000
23	A	39	ALA	0	-0.021	-0.002	15.230	0.022	0.022	0.000	0.000	0.000	0.000
24	A	40	ALA	0	-0.036	-0.004	16.581	0.018	0.018	0.000	0.000	0.000	0.000
25	A	41	VAL	0	-0.027	-0.004	18.402	0.019	0.019	0.000	0.000	0.000	0.000
26	A	42	GLN	0	0.007	0.013	20.631	0.001	0.001	0.000	0.000	0.000	0.000
27	A	43	GLU	-1	-0.731	-0.833	21.854	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.034	-0.022	24.555	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	45	ILE	0	-0.007	-0.010	26.103	0.003	0.003	0.000	0.000	0.000	0.000
30	A	46	ALA	0	-0.034	0.001	28.686	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.838	-0.909	30.149	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	48	THR	0	0.008	0.001	24.922	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.899	0.952	27.501	0.045	0.045	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.878	-0.910	23.234	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.038	-0.034	25.896	0.004	0.004	0.000	0.000	0.000	0.000
36	A	52	HIS	0	-0.002	-0.018	25.213	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.006	0.014	25.471	0.004	0.004	0.000	0.000	0.000	0.000
38	A	54	PRO	0	-0.017	-0.006	27.163	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	55	VAL	0	0.003	0.013	24.487	0.004	0.004	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.024	0.003	27.428	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	57	GLY	0	0.019	-0.001	26.703	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	58	GLY	0	-0.022	-0.002	27.396	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	59	SER	0	0.001	0.002	26.510	0.005	0.005	0.000	0.000	0.000	0.000
44	A	60	ILE	0	-0.029	0.009	21.700	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.955	0.976	19.855	0.132	0.132	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.036	0.003	22.142	0.004	0.004	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.744	0.848	19.326	0.116	0.116	0.000	0.000	0.000	0.000
48	A	64	VAL	0	-0.006	-0.003	23.789	0.005	0.005	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.053	-0.065	20.496	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.037	0.006	26.946	0.006	0.006	0.000	0.000	0.000	0.000
51	A	67	PRO	0	-0.022	0.003	30.339	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.883	0.906	31.314	0.021	0.021	0.000	0.000	0.000	0.000
53	A	69	LYS	1	0.864	0.927	34.810	0.042	0.042	0.000	0.000	0.000	0.000
54	A	70	ALA	0	-0.021	-0.018	37.373	0.002	0.002	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.026	0.018	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	72	GLY	0	0.048	0.024	39.180	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	LEU	0	-0.036	-0.017	34.126	0.001	0.001	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.013	0.018	32.548	0.001	0.001	0.000	0.000	0.000	0.000
59	A	75	ALA	0	0.030	0.010	29.784	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.020	-0.020	24.441	0.005	0.005	0.000	0.000	0.000	0.000
61	A	77	LEU	0	0.001	0.014	23.901	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	78	TYR	0	-0.055	-0.056	15.382	0.006	0.006	0.000	0.000	0.000	0.000
63	A	79	TYR	0	-0.030	-0.027	17.769	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	80	HIS	1	0.911	0.972	12.049	0.092	0.092	0.000	0.000	0.000	0.000
65	A	81	GLY	0	0.065	0.051	11.189	0.016	0.016	0.000	0.000	0.000	0.000
66	A	82	GLY	0	0.018	-0.002	7.550	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.044	0.022	7.948	0.010	0.010	0.000	0.000	0.000	0.000
68	A	84	PHE	0	0.020	0.001	9.213	0.012	0.012	0.000	0.000	0.000	0.000
69	A	85	VAL	0	-0.037	-0.003	7.809	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	86	PHE	0	0.007	-0.006	2.993	-0.657	-0.134	0.071	-0.115	-0.478	0.000
71	A	87	GLY	0	0.054	0.022	8.442	0.047	0.047	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.038	-0.039	10.527	0.013	0.013	0.000	0.000	0.000	0.000
73	A	89	ILE	0	0.000	0.005	13.837	0.004	0.004	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.868	-0.917	14.435	-0.148	-0.148	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.070	-0.038	9.509	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	92	HIS	0	-0.002	-0.024	10.715	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.724	-0.800	15.029	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.032	0.019	13.931	0.020	0.020	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.036	0.010	14.653	0.014	0.014	0.000	0.000	0.000	0.000
80	A	96	CYS	0	-0.048	-0.021	18.482	0.016	0.016	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.878	0.933	21.068	0.110	0.110	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.802	0.886	22.172	0.048	0.048	0.000	0.000	0.000	0.000
83	A	99	LEU	0	-0.002	-0.002	21.800	0.008	0.008	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.029	-0.021	24.158	0.004	0.004	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.845	0.880	25.785	0.057	0.057	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.030	0.003	25.773	0.003	0.003	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.024	-0.014	28.155	0.003	0.003	0.000	0.000	0.000	0.000
88	A	104	ASP	-1	-0.838	-0.887	29.923	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	105	SER	0	-0.021	-0.004	28.776	0.004	0.004	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.020	0.021	29.243	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	107	VAL	0	-0.002	0.022	22.945	0.004	0.004	0.000	0.000	0.000	0.000
92	A	108	VAL	0	0.010	0.000	24.870	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.025	-0.005	18.486	0.008	0.008	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.012	-0.010	20.282	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.877	-0.950	16.685	-0.123	-0.123	0.000	0.000	0.000	0.000
96	A	112	TYR	0	-0.110	-0.068	13.676	0.003	0.003	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.773	0.852	16.709	0.023	0.023	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.056	-0.017	11.589	0.014	0.014	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.059	0.069	13.153	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	116	PRO	0	-0.038	-0.049	11.390	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.824	-0.870	13.990	-0.140	-0.140	0.000	0.000	0.000	0.000
102	A	118	TYR	0	0.017	-0.001	16.704	0.011	0.011	0.000	0.000	0.000	0.000
103	A	119	LYS	1	0.839	0.916	16.032	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	120	PHE	0	0.021	0.022	17.983	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.121	-0.044	19.205	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	THR	0	0.086	0.037	19.854	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.034	0.031	17.196	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	124	VAL	0	0.021	0.006	19.285	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	125	GLU	-1	-0.879	-0.953	21.643	0.018	0.018	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.773	-0.866	21.090	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.023	-0.021	20.863	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	128	TYR	0	0.024	0.005	22.850	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.009	0.003	26.186	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	ALA	0	-0.002	-0.011	24.383	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.009	-0.005	26.360	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.847	0.906	27.970	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	133	TRP	0	0.025	0.012	29.152	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	134	VAL	0	0.004	-0.011	27.843	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	135	ALA	0	-0.015	-0.010	30.970	0.000	0.000	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.911	-0.947	33.918	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.856	0.934	33.291	0.022	0.022	0.000	0.000	0.000	0.000
122	A	138	ALA	0	0.039	0.022	34.926	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.887	-0.938	35.880	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-0.987	-0.995	36.223	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	141	LEU	0	-0.104	-0.054	31.200	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	142	GLY	0	0.003	0.014	34.594	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	143	VAL	0	-0.096	-0.067	32.334	0.000	0.000	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.844	-0.922	35.664	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	145	PRO	0	0.025	-0.001	35.492	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.858	-0.915	35.673	0.005	0.005	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.757	0.873	34.996	0.008	0.008	0.000	0.000	0.000	0.000
132	A	148	ILE	0	0.056	0.030	29.526	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.004	0.007	27.640	0.004	0.004	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.003	0.017	24.006	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.012	-0.011	21.380	0.006	0.006	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.070	0.035	17.677	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	153	ASP	-1	-0.785	-0.863	12.237	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	154	SER	0	0.036	0.019	10.023	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.027	-0.019	11.714	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.052	0.025	13.521	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	157	GLY	0	-0.001	-0.007	15.584	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	158	ASN	0	-0.089	-0.049	16.617	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	159	LEU	0	0.023	0.011	16.777	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.026	0.024	19.688	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	161	ALA	0	0.008	0.011	21.170	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	VAL	0	-0.021	-0.009	21.399	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	163	VAL	0	-0.011	-0.010	23.403	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	164	SER	0	0.005	-0.004	25.411	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	165	ILE	0	-0.034	-0.012	25.784	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.062	-0.024	26.103	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	167	ASP	-1	-0.788	-0.896	29.390	0.012	0.012	0.000	0.000	0.000	0.000
152	A	168	ARG	1	0.786	0.882	31.252	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	169	ASN	0	-0.048	-0.032	31.328	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	SER	0	-0.035	-0.039	33.882	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	GLY	0	0.005	0.010	35.612	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.806	-0.872	34.839	0.006	0.006	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.849	0.936	34.989	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	174	LEU	0	0.057	0.020	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	175	VAL	0	-0.067	-0.032	28.012	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	176	LYS	1	0.820	0.907	30.944	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.811	0.899	28.330	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	178	GLN	0	0.005	0.005	24.864	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.028	-0.024	21.749	0.004	0.004	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.028	-0.016	20.020	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.013	-0.001	15.614	0.007	0.007	0.000	0.000	0.000	0.000
166	A	182	TYR	0	-0.003	0.007	11.943	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	PRO	0	-0.028	-0.005	14.364	0.017	0.017	0.000	0.000	0.000	0.000
168	A	184	VAL	0	0.002	0.030	13.343	0.013	0.013	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.028	-0.037	15.765	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	186	ASN	0	-0.006	-0.008	17.963	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	187	MET	0	-0.035	-0.011	13.968	0.016	0.016	0.000	0.000	0.000	0.000
172	A	188	THR	0	-0.032	-0.012	17.544	0.004	0.004	0.000	0.000	0.000	0.000
173	A	189	GLY	0	-0.007	-0.011	18.432	0.020	0.020	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.034	-0.019	19.515	0.009	0.009	0.000	0.000	0.000	0.000
175	A	191	PRO	0	-0.003	0.023	18.437	0.002	0.002	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.029	0.000	18.823	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	193	ALA	0	0.041	0.008	19.661	0.020	0.020	0.000	0.000	0.000	0.000
178	A	194	SER	0	0.000	-0.017	17.375	0.009	0.009	0.000	0.000	0.000	0.000
179	A	195	LEU	0	-0.042	-0.008	14.079	0.041	0.041	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.006	-0.022	14.575	0.066	0.066	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.928	-0.946	15.971	0.328	0.328	0.000	0.000	0.000	0.000
182	A	198	PHE	0	-0.009	-0.024	13.687	0.010	0.010	0.000	0.000	0.000	0.000
183	A	199	GLY	0	0.002	0.021	11.215	0.083	0.083	0.000	0.000	0.000	0.000
184	A	200	VAL	0	-0.027	-0.029	11.101	0.165	0.165	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.035	0.006	13.457	0.021	0.021	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.909	-0.951	12.042	0.582	0.582	0.000	0.000	0.000	0.000
187	A	203	THR	0	-0.038	-0.025	10.644	0.125	0.125	0.000	0.000	0.000	0.000
188	A	204	THR	0	-0.012	-0.003	8.318	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.055	-0.031	6.986	0.246	0.246	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.057	-0.055	5.968	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	207	PRO	0	0.077	0.045	4.887	-0.113	-0.113	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.047	0.014	7.707	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.892	-0.952	7.118	1.368	1.368	0.000	0.000	0.000	0.000
194	A	210	LEU	0	-0.023	-0.011	2.394	-0.738	-0.261	0.777	-0.200	-1.054	-0.001
195	A	211	MET	0	-0.002	0.011	6.344	-0.287	-0.287	0.000	0.000	0.000	0.000
196	A	212	VAL	0	-0.001	0.003	9.147	-0.133	-0.133	0.000	0.000	0.000	0.000
197	A	213	TRP	0	-0.024	-0.020	5.963	-0.098	-0.098	0.000	0.000	0.000	0.000
198	A	214	PHE	0	0.050	0.027	4.897	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	215	GLY	0	0.061	0.039	9.568	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	216	ARG	1	0.923	0.968	12.547	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	217	GLN	0	-0.049	-0.027	9.661	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	218	TYR	0	0.057	0.006	12.729	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.021	0.019	14.538	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.897	0.957	17.737	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.791	0.870	20.287	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	222	PRO	0	0.048	0.025	19.415	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	223	GLU	-1	-0.757	-0.867	21.155	0.095	0.095	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.847	-0.936	21.549	0.067	0.067	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.017	0.015	19.842	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	226	TYR	0	-0.012	0.004	21.075	0.007	0.007	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.848	-0.924	23.877	0.056	0.056	0.000	0.000	0.000	0.000
212	A	228	PHE	0	0.040	0.007	23.683	0.007	0.007	0.000	0.000	0.000	0.000
213	A	229	LYS	1	0.812	0.920	23.498	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.012	0.008	19.413	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	231	SER	0	-0.013	-0.018	19.306	0.022	0.022	0.000	0.000	0.000	0.000
216	A	232	PRO	0	0.052	0.028	20.693	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.006	-0.007	22.403	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.028	-0.007	24.148	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	235	ALA	0	-0.017	0.009	26.784	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.863	-0.913	29.007	0.055	0.055	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.007	-0.010	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.114	0.068	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	239	GLY	0	-0.043	-0.016	34.167	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	240	LEU	0	-0.050	-0.017	28.948	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	241	PRO	0	0.011	0.016	29.687	0.000	0.000	0.000	0.000	0.000	0.000
226	A	242	PRO	0	-0.034	-0.019	30.121	0.004	0.004	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.046	0.009	26.133	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.068	-0.014	24.042	0.000	0.000	0.000	0.000	0.000	0.000
229	A	245	VAL	0	-0.027	-0.026	21.216	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	VAL	0	0.012	0.010	19.197	0.000	0.000	0.000	0.000	0.000	0.000
231	A	247	THR	0	-0.018	-0.022	17.927	0.005	0.005	0.000	0.000	0.000	0.000
232	A	248	ALA	0	0.010	0.002	15.385	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.830	-0.908	17.502	0.153	0.153	0.000	0.000	0.000	0.000
234	A	250	TYR	0	-0.056	-0.038	15.381	0.010	0.010	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.786	-0.888	13.054	0.317	0.317	0.000	0.000	0.000	0.000
236	A	252	PRO	0	0.017	0.020	10.954	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	253	LEU	0	0.018	-0.002	12.067	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.802	0.904	15.279	-0.226	-0.226	0.000	0.000	0.000	0.000
239	A	255	ASP	-1	-0.776	-0.876	18.136	0.171	0.171	0.000	0.000	0.000	0.000
240	A	256	GLU	-1	-0.760	-0.888	17.219	0.199	0.199	0.000	0.000	0.000	0.000
241	A	257	GLY	0	0.044	0.026	19.423	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.760	-0.854	20.492	0.113	0.113	0.000	0.000	0.000	0.000
243	A	259	LEU	0	-0.027	-0.016	23.247	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	260	TYR	0	0.030	0.007	22.819	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	261	ALA	0	0.000	-0.003	24.831	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	262	TYR	0	-0.018	-0.010	26.781	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.880	0.931	27.985	-0.089	-0.089	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.022	0.002	25.800	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	265	LYN	0	0.012	0.016	30.428	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	266	ALA	0	-0.058	-0.027	32.815	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	267	SER	0	-0.061	-0.036	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	268	GLY	0	-0.012	-0.004	35.262	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	269	SER	0	-0.041	-0.024	32.069	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.919	0.959	33.159	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	271	ALA	0	0.015	0.012	28.201	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	272	VAL	0	0.009	0.011	28.215	0.000	0.000	0.000	0.000	0.000	0.000
257	A	273	ALA	0	0.026	0.019	24.734	0.000	0.000	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.024	-0.014	24.008	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	275	ARG	1	0.837	0.896	21.279	-0.123	-0.123	0.000	0.000	0.000	0.000
260	A	276	PHE	0	-0.006	-0.011	19.582	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	277	ALA	0	0.030	0.003	20.159	0.015	0.015	0.000	0.000	0.000	0.000
262	A	278	GLY	0	-0.008	-0.011	19.984	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	279	MET	0	-0.061	-0.001	16.172	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.056	0.023	11.385	0.024	0.024	0.000	0.000	0.000	0.000
265	A	281	HIS	0	-0.015	-0.021	8.228	-0.057	-0.057	0.000	0.000	0.000	0.000
266	A	282	GLY	0	0.042	0.003	9.568	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	283	PHE	0	-0.007	-0.005	10.624	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	284	VAL	0	0.050	0.019	13.427	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	285	SER	0	0.017	0.007	10.978	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	286	PHE	0	-0.005	0.000	8.297	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	287	TYR	0	-0.050	-0.060	14.010	0.001	0.001	0.000	0.000	0.000	0.000
272	A	288	PRO	0	-0.058	-0.018	16.056	0.008	0.008	0.000	0.000	0.000	0.000
273	A	289	PHE	0	-0.010	-0.007	14.436	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	290	VAL	0	-0.010	0.008	15.422	0.015	0.015	0.000	0.000	0.000	0.000
275	A	291	ASP	-1	-0.768	-0.876	18.567	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	292	ALA	0	0.038	0.007	19.474	0.001	0.001	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.001	0.000	17.745	0.006	0.006	0.000	0.000	0.000	0.000
278	A	294	ARG	1	0.785	0.868	18.527	0.020	0.020	0.000	0.000	0.000	0.000
279	A	295	GLU	-1	-0.848	-0.917	21.680	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	296	ALA	0	-0.040	-0.020	19.721	0.003	0.003	0.000	0.000	0.000	0.000
281	A	297	LEU	0	-0.022	-0.007	19.079	0.002	0.002	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.763	-0.876	21.947	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	299	LEU	0	-0.010	0.015	24.407	0.002	0.002	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.001	-0.005	22.506	0.001	0.001	0.000	0.000	0.000	0.000
285	A	301	ALA	0	0.039	0.014	24.603	0.000	0.000	0.000	0.000	0.000	0.000
286	A	302	ALA	0	0.014	0.013	26.673	0.000	0.000	0.000	0.000	0.000	0.000
287	A	303	SER	0	-0.007	-0.011	27.205	0.001	0.001	0.000	0.000	0.000	0.000
288	A	304	ILE	0	0.019	0.017	24.610	0.002	0.002	0.000	0.000	0.000	0.000
289	A	305	ARG	1	0.828	0.898	29.056	0.014	0.014	0.000	0.000	0.000	0.000
290	A	306	SER	0	-0.051	-0.029	32.045	0.001	0.001	0.000	0.000	0.000	0.000
291	A	307	GLY	0	-0.047	-0.035	32.081	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	LEU	0	0.020	0.020	30.208	0.001	0.001	0.000	0.000	0.000	0.000
293	A	309	GLN	0	-0.103	-0.037	34.169	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	310	PRO	0	0.012	0.014	37.561	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LEU)