FMO DATABASE

FMODB ID: 6G67Z

Calculation Name: 3CKY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CKY

Chain ID: A

ChEMBL ID:

UniProt ID: Q0QLF5

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3556108.487502
FMO2-HF: Nuclear repulsion	3445846.731907
FMO2-HF: Total energy	-110261.755595
FMO2-MP2: Total energy	-110569.543035

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:SER)

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

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.
-12.126	-8.606	1.099	-1.884	-2.736	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.017

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	6	LYS	1	0.859	0.936	2.547	-12.849	-9.899	1.097	-1.742	-2.306	0.013
4	A	7	ILE	0	0.025	0.009	6.273	0.296	0.296	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.050	0.027	9.266	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.034	-0.024	12.510	0.004	0.004	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.006	0.007	15.848	0.001	0.001	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.030	0.027	19.132	0.002	0.002	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.064	-0.032	17.075	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.051	0.019	21.152	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.028	-0.033	22.896	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.005	0.021	22.563	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.056	0.025	19.208	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.997	1.004	18.009	0.016	0.016	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.044	-0.018	18.088	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	19	MET	0	0.030	0.019	16.364	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.032	0.018	13.678	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.019	-0.018	13.125	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.054	-0.047	14.276	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.026	0.015	9.786	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.032	-0.005	9.606	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.779	0.906	10.438	0.016	0.016	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.888	-0.938	9.484	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.032	-0.009	7.167	0.049	0.049	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.052	-0.016	4.230	-0.702	-0.513	-0.001	-0.015	-0.173	0.000
26	A	29	THR	0	-0.043	-0.020	3.787	-0.193	0.188	0.003	-0.127	-0.257	-0.001
27	A	30	VAL	0	0.016	0.004	5.819	0.183	0.183	0.000	0.000	0.000	0.000
28	A	31	TYR	0	0.010	0.008	7.476	0.092	0.092	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.021	-0.023	11.486	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.031	0.015	15.198	0.007	0.007	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.781	-0.899	18.821	0.020	0.020	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.019	0.019	22.281	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.070	-0.029	25.459	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.867	-0.938	23.867	0.010	0.010	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.006	-0.008	23.345	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.076	-0.048	22.219	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.055	0.021	18.140	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.000	0.001	18.858	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.042	-0.028	20.246	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.014	0.008	15.881	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.003	0.002	15.136	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.056	-0.018	15.874	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.060	-0.034	15.505	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.013	0.013	12.142	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.033	-0.007	10.936	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.014	-0.012	7.476	0.135	0.135	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.025	0.004	12.356	0.022	0.022	0.000	0.000	0.000	0.000
48	A	51	CYS	0	-0.066	-0.018	14.189	0.034	0.034	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.883	-0.947	16.862	0.072	0.072	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.010	-0.027	19.657	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	ASN	0	0.066	0.006	19.102	0.007	0.007	0.000	0.000	0.000	0.000
52	A	55	GLN	0	0.002	0.004	18.589	0.014	0.014	0.000	0.000	0.000	0.000
53	A	56	LYN	0	-0.004	0.022	16.568	0.021	0.021	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.004	0.009	13.778	0.032	0.032	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.009	-0.005	13.461	0.032	0.032	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.012	0.000	14.461	0.030	0.030	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.060	-0.019	10.325	0.071	0.071	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.028	-0.040	9.020	0.076	0.076	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.842	-0.910	6.495	0.772	0.772	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.019	-0.012	9.400	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.008	-0.005	11.702	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.032	0.019	12.119	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.007	-0.025	16.630	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.042	-0.043	20.286	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.000	0.007	23.727	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.008	-0.017	26.998	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.001	-0.015	30.652	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.132	0.062	30.747	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.028	0.031	31.173	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.015	-0.007	28.519	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.041	0.025	25.813	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.829	-0.929	27.183	0.068	0.068	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.078	-0.046	29.044	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.044	-0.023	23.559	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.018	-0.003	20.387	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.012	-0.023	24.660	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.040	0.047	27.494	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.035	-0.041	28.309	0.006	0.006	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.013	0.019	26.106	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.007	0.022	24.598	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.026	-0.004	18.880	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.009	-0.004	20.302	0.018	0.018	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.077	-0.043	21.764	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.050	-0.024	18.902	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.046	0.002	16.120	0.025	0.025	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.947	0.992	12.860	-0.342	-0.342	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.036	0.029	15.398	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.002	-0.005	13.745	0.025	0.025	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.034	-0.027	12.967	0.037	0.037	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.024	-0.012	13.142	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.021	-0.011	14.977	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.014	-0.003	15.251	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.749	-0.826	18.153	0.066	0.066	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.026	-0.010	18.673	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.011	-0.020	22.985	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.044	0.010	26.280	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.005	-0.018	28.465	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.043	0.008	31.268	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.036	0.006	30.799	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.065	-0.055	30.946	0.005	0.005	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.019	-0.013	29.417	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.003	-0.021	25.242	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.011	-0.006	27.310	0.006	0.006	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.812	0.906	29.188	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.008	0.017	25.371	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.071	0.023	24.403	0.007	0.007	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.884	0.945	25.318	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.013	0.008	26.835	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.037	0.033	21.744	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.042	0.016	22.586	0.009	0.009	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.945	-0.953	23.560	0.097	0.097	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.796	0.888	22.231	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.010	-0.002	20.017	0.015	0.015	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.067	-0.024	17.783	0.023	0.023	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.793	-0.887	16.289	0.198	0.198	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.057	-0.083	18.677	0.005	0.005	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.020	0.000	18.727	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.725	-0.834	21.460	0.085	0.085	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.028	-0.006	20.275	0.006	0.006	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.026	0.026	22.107	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.043	0.022	21.536	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.020	-0.023	24.835	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.063	0.027	25.839	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	GLY	0	-0.014	0.000	27.323	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.028	-0.024	25.101	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.830	0.899	24.487	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.050	0.036	24.464	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.029	0.008	20.880	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.833	-0.900	19.924	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.025	-0.001	20.831	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.056	0.050	18.524	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.055	-0.039	19.261	0.009	0.009	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.058	-0.018	20.274	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.003	0.008	22.349	0.005	0.005	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.027	-0.026	18.582	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	MET	0	-0.050	-0.015	22.669	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.004	-0.014	20.004	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.007	0.004	23.173	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.002	-0.018	20.391	0.007	0.007	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.041	0.028	21.481	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.841	-0.910	20.675	0.122	0.122	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.060	0.030	17.662	0.014	0.014	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.028	-0.011	16.200	0.034	0.034	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.007	0.003	16.373	0.020	0.020	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.911	-0.971	15.671	0.197	0.197	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.749	0.871	11.615	-0.253	-0.253	0.000	0.000	0.000	0.000
147	A	150	ILE	0	-0.002	-0.005	11.432	0.077	0.077	0.000	0.000	0.000	0.000
148	A	151	GLN	0	0.002	0.011	13.400	0.012	0.012	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.001	0.003	10.570	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.017	0.008	8.638	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.032	-0.005	11.260	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.057	-0.040	14.534	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.003	0.016	10.718	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.055	-0.025	13.985	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.032	-0.026	16.445	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.883	0.949	18.458	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.867	-0.904	21.163	0.053	0.053	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.004	0.004	18.023	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.018	-0.029	21.286	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	HIS	1	0.824	0.905	22.102	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.028	-0.015	23.854	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.006	0.003	26.305	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.843	-0.901	25.479	0.108	0.108	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.054	-0.055	25.055	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.004	-0.012	26.331	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.034	-0.010	28.005	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.030	0.014	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.808	-0.908	27.347	0.064	0.064	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.021	-0.007	29.523	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.019	-0.009	29.313	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.898	0.953	28.707	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.021	-0.007	31.135	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.003	-0.003	34.366	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.024	-0.016	33.591	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.037	-0.035	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.005	0.012	36.513	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.029	0.010	38.935	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.039	-0.004	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.061	0.028	40.364	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.039	-0.024	42.361	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.016	0.004	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.004	0.021	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.018	-0.008	45.934	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.017	-0.010	48.371	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.021	-0.010	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.003	0.002	49.934	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.910	-0.962	51.622	0.014	0.014	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.017	-0.004	53.452	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.014	-0.008	51.111	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.032	0.017	55.377	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.005	0.000	57.684	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.042	0.007	58.528	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.005	-0.002	58.259	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.853	0.941	60.958	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	198	CYS	0	-0.095	-0.046	63.044	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.010	0.001	64.135	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.063	-0.032	59.794	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.910	0.932	59.882	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.077	0.030	54.816	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.758	-0.879	54.605	0.005	0.005	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.028	-0.008	55.288	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.029	0.010	54.927	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.017	-0.033	49.079	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.891	-0.938	51.739	0.006	0.006	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.008	0.000	53.648	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.015	0.014	51.021	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.046	0.023	49.184	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.776	0.886	49.085	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.048	-0.026	51.506	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.047	-0.042	50.633	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.019	0.017	50.287	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.873	0.967	46.027	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	216	SER	0	0.047	0.008	43.705	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.064	0.038	36.584	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.014	-0.008	41.489	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.005	0.004	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.909	-0.970	42.505	0.014	0.014	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.025	-0.006	39.759	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.779	0.874	39.521	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.012	0.000	44.364	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.836	-0.905	46.632	0.004	0.004	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.942	0.974	39.477	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	226	PHE	0	-0.035	0.008	39.854	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.018	0.011	46.252	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	MET	0	0.019	0.002	49.439	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.044	-0.026	47.387	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.009	0.014	50.283	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.923	-0.955	45.313	0.005	0.005	0.000	0.000	0.000	0.000
229	A	232	PHE	0	-0.007	-0.014	45.107	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.022	0.018	42.693	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	GLY	0	-0.038	-0.022	38.864	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.011	-0.008	37.720	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.067	-0.038	34.173	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.030	0.012	37.243	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	MET	0	0.009	0.031	38.847	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.788	-0.877	39.218	0.020	0.020	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.070	-0.025	33.804	0.002	0.002	0.000	0.000	0.000	0.000
238	A	241	GLN	0	0.004	-0.011	36.985	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	HIS	0	-0.027	-0.019	38.924	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.843	0.922	32.835	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.819	-0.913	33.879	0.036	0.036	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.035	-0.008	36.612	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.027	0.013	40.001	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.040	-0.016	33.107	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.007	0.001	37.156	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.045	-0.023	39.050	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.931	-0.930	36.246	0.043	0.043	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.045	0.008	36.241	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.001	0.007	38.100	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.933	0.965	41.694	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.839	-0.901	36.115	0.049	0.049	0.000	0.000	0.000	0.000
252	A	255	GLY	0	-0.011	-0.007	40.196	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	ASN	0	-0.092	-0.044	40.842	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	VAL	0	0.001	0.006	42.230	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.021	-0.018	44.912	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.021	0.016	41.787	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.020	0.005	46.360	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	MET	0	0.045	0.016	47.162	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	THR	0	0.078	0.031	42.452	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.018	0.020	45.335	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	MET	0	0.013	-0.001	47.672	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.044	0.021	45.833	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.015	-0.024	44.263	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.021	-0.018	46.079	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.009	0.022	49.330	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	PHE	0	-0.001	-0.018	44.383	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.816	-0.880	46.397	0.021	0.021	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.009	0.013	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.043	0.003	48.766	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	ARG	1	0.770	0.842	42.944	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.044	-0.009	47.550	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	MET	0	-0.057	-0.018	50.905	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.014	0.016	48.937	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.031	-0.017	47.274	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.038	0.014	43.855	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.800	0.871	37.905	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.778	-0.863	41.726	0.009	0.009	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.699	-0.819	40.415	0.015	0.015	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.021	-0.020	39.877	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	SER	0	0.002	-0.053	42.846	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ALA	0	0.006	-0.003	45.466	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.009	-0.012	46.997	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.039	-0.007	48.825	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.883	0.927	49.351	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	288	VAL	0	-0.017	-0.005	51.510	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	TRP	0	0.019	0.001	53.057	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.749	-0.842	54.252	0.008	0.008	0.000	0.000	0.000	0.000
288	A	291	GLN	0	-0.032	-0.020	57.017	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	292	MET	0	-0.056	-0.015	57.505	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.049	-0.044	60.003	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	GLY	0	-0.010	-0.005	61.943	0.000	0.000	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.079	-0.026	59.137	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.029	-0.006	57.864	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	VAL	0	-0.049	-0.038	54.282	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.060	-0.056	52.369	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.005	0.018	52.882	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.042	-0.020	53.674	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:4:SER)