FMO DATABASE

FMODB ID: 66M7Z

Calculation Name: 4S3N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6K5

Base Structure: X-ray

Registration Date: 2023-06-20

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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5620535.468786
FMO2-HF: Nuclear repulsion	5483254.708052
FMO2-HF: Total energy	-137280.760734
FMO2-MP2: Total energy	-137680.9691

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.
-27.089	-12.528	21.164	-11.224	-24.498	-0.033

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.040

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	LEU	0	-0.027	-0.007	2.291	-4.551	-0.599	2.560	-2.414	-4.098	0.014
4	A	4	TYR	0	0.009	-0.056	1.764	-4.571	-1.234	10.834	-4.251	-9.920	-0.027
5	A	5	SER	0	0.045	0.021	3.491	0.134	0.612	0.023	-0.005	-0.496	0.000
6	A	6	THR	0	-0.095	-0.042	5.735	0.346	0.346	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.042	0.015	7.926	0.230	0.230	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.067	0.046	10.846	0.177	0.177	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.064	-0.044	11.994	0.080	0.080	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.039	-0.012	11.931	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.041	0.016	8.180	0.088	0.088	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.806	-0.908	11.656	0.703	0.703	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.969	0.985	13.218	-0.220	-0.220	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.014	0.010	5.209	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.031	0.010	10.706	0.077	0.077	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.009	0.008	12.073	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.919	0.954	12.925	-0.411	-0.411	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.829	0.910	8.341	-0.832	-0.832	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.013	0.033	7.780	0.045	0.045	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.012	-0.013	11.800	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.000	-0.007	15.605	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.829	0.897	16.959	-0.444	-0.444	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.898	0.939	19.831	-0.250	-0.250	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.839	-0.940	22.835	0.287	0.287	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.013	-0.007	21.137	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.043	0.018	21.390	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.882	-0.928	23.962	0.210	0.210	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.875	0.943	25.185	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.042	0.024	24.999	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.910	0.960	26.652	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.966	0.975	29.042	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.023	0.027	29.731	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.025	-0.009	27.065	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.015	0.001	31.556	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.009	0.000	34.342	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	0.017	31.981	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.006	-0.011	34.615	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.050	-0.024	36.359	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.052	0.021	38.748	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.032	-0.020	35.391	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.790	0.886	39.307	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.843	-0.901	41.876	0.094	0.094	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.905	0.967	43.512	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.027	-0.008	43.363	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.848	0.926	44.507	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.026	0.009	39.037	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.061	-0.021	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.824	0.893	36.189	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.004	0.009	34.465	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.007	0.009	30.899	0.005	0.005	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.864	0.934	26.613	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.058	0.003	25.479	0.002	0.002	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.043	0.025	21.638	0.010	0.010	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.036	-0.078	17.139	0.012	0.012	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.061	-0.020	19.257	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.034	-0.006	21.766	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.809	0.859	17.527	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	66	GLY	0	-0.012	0.005	21.545	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.058	-0.048	16.184	0.037	0.037	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.002	0.000	16.000	0.067	0.067	0.000	0.000	0.000	0.000
61	A	69	LEU	0	0.032	0.012	10.805	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.833	0.913	13.255	-0.798	-0.798	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.012	0.019	13.298	0.123	0.123	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.010	0.007	14.118	0.054	0.054	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.125	-0.045	15.314	0.060	0.060	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.681	-0.781	17.480	0.367	0.367	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.005	-0.042	19.897	0.007	0.007	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.873	-0.927	23.207	0.176	0.176	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.059	-0.023	25.870	0.006	0.006	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.028	0.018	29.169	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.006	-0.019	31.592	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	80	PHE	0	0.001	0.002	33.753	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.031	0.014	37.571	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.813	-0.898	40.752	0.069	0.069	0.000	0.000	0.000	0.000
75	A	83	CYS	0	-0.008	0.005	43.025	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.043	-0.015	38.230	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.873	0.913	42.648	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.011	0.018	42.722	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	87	TYR	0	0.022	-0.007	35.615	0.003	0.003	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.050	0.015	38.462	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.753	-0.865	40.243	0.060	0.060	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.037	0.025	33.854	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.866	0.934	35.123	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.016	0.003	37.885	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.854	0.911	41.370	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.898	0.952	33.603	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.048	0.009	37.799	0.004	0.004	0.000	0.000	0.000	0.000
88	A	96	GLH	0	-0.045	-0.058	38.975	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.041	0.019	38.021	0.001	0.001	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.005	-0.006	33.456	0.003	0.003	0.000	0.000	0.000	0.000
91	A	99	SER	0	0.015	0.014	36.962	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.874	-0.901	39.516	0.072	0.072	0.000	0.000	0.000	0.000
93	A	101	MET	0	-0.037	-0.019	34.975	0.003	0.003	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.865	0.912	34.478	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.039	0.031	37.076	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	SER	0	0.018	0.000	38.494	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.038	-0.010	32.049	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.828	-0.896	36.437	0.086	0.086	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.007	-0.001	38.556	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	108	TRP	0	-0.038	-0.022	31.339	0.003	0.003	0.000	0.000	0.000	0.000
101	A	109	TRP	0	-0.013	-0.024	31.404	0.008	0.008	0.000	0.000	0.000	0.000
102	A	110	GLN	0	-0.026	-0.012	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	ASN	0	-0.078	-0.026	39.524	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	112	PRO	0	0.020	0.037	34.643	0.007	0.007	0.000	0.000	0.000	0.000
105	A	113	VAL	0	-0.021	-0.022	30.994	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	PRO	0	-0.001	-0.018	32.231	0.007	0.007	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.020	0.000	29.190	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.044	-0.034	25.999	0.021	0.021	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.932	0.979	25.904	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.006	0.014	27.550	0.018	0.018	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.025	-0.013	25.892	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	120	PHE	0	0.030	0.001	27.536	0.011	0.011	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.005	0.027	23.426	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.813	-0.908	25.290	0.073	0.073	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.062	-0.050	25.938	0.014	0.014	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.020	0.018	24.028	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.035	-0.014	24.489	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	126	PRO	0	0.018	0.010	27.223	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	GLY	0	-0.034	-0.028	30.190	0.003	0.003	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.012	-0.019	28.339	0.007	0.007	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.004	0.022	30.319	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	130	GLN	0	-0.009	-0.027	23.622	0.003	0.003	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.029	0.010	26.564	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.842	0.893	18.156	-0.281	-0.281	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.028	-0.004	24.643	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	134	THR	0	0.023	-0.001	21.754	0.039	0.039	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.073	-0.071	22.351	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.012	-0.018	24.099	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.878	-0.902	21.354	0.237	0.237	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.007	0.034	20.499	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.821	-0.913	16.759	0.403	0.403	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.819	-0.899	16.862	0.591	0.591	0.000	0.000	0.000	0.000
133	A	141	TRP	0	0.017	0.020	14.515	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.055	-0.022	19.643	0.038	0.038	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.782	-0.867	19.084	0.277	0.277	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.047	-0.030	21.961	0.014	0.014	0.000	0.000	0.000	0.000
137	A	145	SER	0	0.037	0.022	24.196	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.036	-0.019	26.585	0.005	0.005	0.000	0.000	0.000	0.000
139	A	147	VAL	0	0.043	0.012	28.204	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	148	PRO	0	-0.001	0.022	31.410	0.003	0.003	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.002	-0.014	33.344	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	PHE	0	0.042	0.024	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	151	ASN	0	0.014	-0.008	36.888	0.009	0.009	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.004	0.004	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.005	-0.001	33.689	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	154	GLY	0	-0.023	0.018	38.331	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	GLN	0	-0.006	-0.034	39.981	0.004	0.004	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.025	0.020	39.223	0.003	0.003	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.079	0.025	38.407	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.069	-0.024	33.755	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	159	GLY	0	0.053	0.026	33.325	0.011	0.011	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.032	-0.001	34.987	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.867	0.939	35.819	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.005	0.001	34.745	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.988	0.987	37.891	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	164	PRO	0	0.079	0.033	39.044	0.002	0.002	0.000	0.000	0.000	0.000
157	A	165	GLN	0	0.068	0.037	39.860	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.011	0.022	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	TYR	0	0.004	-0.020	31.895	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	SER	0	0.024	0.015	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.026	-0.044	40.077	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.009	0.006	32.744	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.015	0.005	34.833	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.017	-0.007	37.824	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.098	-0.058	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.018	0.015	38.192	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	CYS	0	-0.092	-0.024	32.883	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	GLN	0	0.006	-0.001	30.382	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	177	GLY	0	0.054	0.017	28.291	0.005	0.005	0.000	0.000	0.000	0.000
170	A	178	GLY	0	-0.014	-0.017	26.794	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.815	-0.880	27.875	0.075	0.075	0.000	0.000	0.000	0.000
172	A	180	HIS	0	-0.045	-0.052	30.312	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.065	0.036	26.506	0.003	0.003	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.029	0.021	28.649	0.009	0.009	0.000	0.000	0.000	0.000
175	A	183	CYS	0	-0.069	-0.033	29.716	0.003	0.003	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.018	0.007	29.735	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	THR	0	0.040	0.016	27.190	0.012	0.012	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.864	-0.918	28.169	0.149	0.149	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.005	0.011	29.915	0.009	0.009	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.774	0.881	23.079	-0.168	-0.168	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.912	0.958	24.789	-0.214	-0.214	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.055	-0.048	25.713	0.029	0.029	0.000	0.000	0.000	0.000
183	A	191	PHE	0	0.022	0.022	22.328	0.007	0.007	0.000	0.000	0.000	0.000
184	A	192	VAL	0	-0.001	0.008	19.629	0.010	0.010	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.015	0.008	22.366	0.051	0.051	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.037	-0.001	24.152	0.011	0.011	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.804	0.891	22.402	-0.265	-0.265	0.000	0.000	0.000	0.000
188	A	196	PRO	0	0.059	0.035	23.302	0.014	0.014	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.045	0.014	22.053	0.034	0.034	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.840	0.925	17.462	-0.435	-0.435	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.010	0.007	17.720	0.075	0.075	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.875	0.927	17.244	-0.324	-0.324	0.000	0.000	0.000	0.000
193	A	201	ASN	0	0.016	0.015	15.550	0.073	0.073	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.018	0.005	12.541	0.164	0.164	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.021	0.011	12.322	0.150	0.150	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.031	-0.005	11.968	0.100	0.100	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.008	-0.002	8.037	0.266	0.266	0.000	0.000	0.000	0.000
198	A	206	VAL	0	0.002	0.001	7.746	0.704	0.704	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.788	0.871	7.441	-0.717	-0.717	0.000	0.000	0.000	0.000
200	A	208	HIS	0	0.012	0.010	3.947	-1.288	-0.978	0.001	-0.058	-0.253	0.000
201	A	209	TRP	0	0.016	-0.010	2.958	-1.073	0.780	0.742	-0.613	-1.981	-0.001
202	A	210	TYR	0	0.004	-0.035	3.216	-2.911	-2.099	0.073	-0.378	-0.508	-0.003
203	A	211	HIS	0	0.034	0.019	5.853	-0.615	-0.615	0.000	0.000	0.000	0.000
204	A	212	GLN	0	-0.041	-0.033	2.256	-1.417	-2.197	5.928	-1.405	-3.743	0.001
205	A	213	VAL	0	0.007	0.008	2.582	-2.795	-1.754	0.639	-0.372	-1.308	-0.003
206	A	214	CYS	0	-0.064	-0.034	3.924	0.318	0.364	0.006	-0.006	-0.045	0.000
207	A	215	LEU	0	-0.065	-0.016	6.148	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.015	-0.001	2.813	-1.083	0.865	0.246	-0.895	-1.298	-0.006
209	A	217	GLY	0	0.053	-0.005	6.847	0.081	0.081	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.020	0.018	9.006	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	219	TRP	0	-0.061	-0.023	5.708	0.160	0.160	0.000	0.000	0.000	0.000
212	A	220	LYS	1	0.846	0.918	11.663	0.212	0.212	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.865	-0.935	12.058	0.015	0.015	0.000	0.000	0.000	0.000
214	A	222	THR	0	-0.048	-0.033	14.264	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.044	0.031	9.478	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.024	0.015	12.130	0.045	0.045	0.000	0.000	0.000	0.000
217	A	225	PRO	0	0.025	0.039	13.455	0.041	0.041	0.000	0.000	0.000	0.000
218	A	226	VAL	0	0.074	0.030	11.211	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.062	-0.058	13.625	0.047	0.047	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.054	0.028	14.850	0.007	0.007	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.045	0.021	9.175	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	230	GLU	-1	-0.765	-0.807	13.269	0.541	0.541	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.009	0.002	15.579	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.023	0.020	13.266	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	233	THR	0	0.007	-0.019	13.475	0.026	0.026	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.042	-0.017	15.554	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	235	PHE	0	0.008	0.004	18.952	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.038	0.012	16.433	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	237	TRP	0	0.041	0.008	18.462	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.771	-0.861	20.148	0.184	0.184	0.000	0.000	0.000	0.000
231	A	239	GLN	0	-0.014	-0.011	21.995	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	240	GLY	0	-0.033	-0.018	21.445	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	241	CYS	0	-0.121	-0.040	20.956	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	242	LYS	1	0.891	0.953	23.073	-0.186	-0.186	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.921	0.965	24.126	-0.215	-0.215	0.000	0.000	0.000	0.000
236	A	244	ASP	-1	-0.827	-0.933	23.783	0.275	0.275	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.057	-0.015	23.132	0.030	0.030	0.000	0.000	0.000	0.000
238	A	246	PHE	0	-0.002	-0.024	16.938	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	247	SER	0	0.012	0.005	16.924	0.024	0.024	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.005	-0.001	13.004	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	249	ALA	0	0.068	0.039	11.797	0.085	0.085	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.693	-0.822	12.821	0.380	0.380	0.000	0.000	0.000	0.000
243	A	251	GLY	0	0.025	0.027	14.957	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.023	0.002	7.074	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.920	0.978	10.650	-0.191	-0.191	0.000	0.000	0.000	0.000
246	A	254	THR	0	-0.045	-0.035	12.101	-0.137	-0.137	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.032	-0.015	10.757	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.015	0.013	6.260	-0.085	-0.085	0.000	0.000	0.000	0.000
249	A	257	GLY	0	0.037	0.017	10.263	-0.123	-0.123	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.055	-0.036	13.666	-0.042	-0.042	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.023	0.017	9.252	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.050	0.035	11.805	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.056	-0.014	13.819	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	262	HIS	0	0.039	0.010	14.547	0.031	0.031	0.000	0.000	0.000	0.000
255	A	263	GLN	0	0.027	0.009	17.105	0.022	0.022	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.006	-0.007	20.069	0.019	0.019	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.055	-0.022	16.551	0.018	0.018	0.000	0.000	0.000	0.000
258	A	266	CYS	0	-0.055	-0.032	20.840	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	267	VAL	0	0.010	0.007	20.434	0.004	0.004	0.000	0.000	0.000	0.000
260	A	268	PHE	0	0.032	0.011	23.468	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	TRP	0	-0.010	-0.026	20.723	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.019	0.001	27.906	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	271	VAL	0	-0.044	-0.013	29.010	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.009	-0.032	29.557	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	TYR	0	-0.012	-0.024	27.848	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	274	GLY	0	0.023	0.001	33.498	0.004	0.004	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.017	-0.020	32.938	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.814	-0.887	37.932	0.071	0.071	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.839	-0.910	40.318	0.053	0.053	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.062	0.028	40.618	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ALA	0	0.003	0.010	41.140	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	280	VAL	0	-0.012	-0.019	35.933	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.013	0.002	36.372	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	GLN	0	0.014	0.015	36.741	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.026	-0.022	31.737	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.033	0.017	30.477	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.013	-0.015	32.028	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.879	0.931	33.090	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.035	-0.023	28.530	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.012	-0.009	27.551	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	289	LYS	1	0.910	0.954	28.809	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.798	0.922	24.740	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.017	0.000	24.958	0.001	0.001	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.836	0.947	22.168	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.003	0.009	17.286	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.022	-0.009	20.420	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	ILE	0	-0.027	-0.027	17.294	0.008	0.008	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.011	0.001	21.676	0.006	0.006	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.663	-0.817	23.511	0.192	0.192	0.000	0.000	0.000	0.000
290	A	298	PRO	0	-0.009	0.017	23.638	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	299	ALA	0	-0.044	-0.006	26.487	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	300	ASP	-1	-0.754	-0.860	27.684	0.096	0.096	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.016	0.025	27.810	0.002	0.002	0.000	0.000	0.000	0.000
294	A	302	THR	0	-0.039	-0.040	29.384	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	303	TRP	0	0.004	-0.002	21.398	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.737	-0.872	22.771	0.072	0.072	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.015	-0.024	18.643	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	306	GLY	0	-0.017	-0.002	18.153	0.002	0.002	0.000	0.000	0.000	0.000
299	A	307	ASN	0	-0.002	-0.009	19.122	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.052	0.038	21.726	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	309	ALA	0	-0.010	-0.021	19.897	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	310	ALA	0	-0.039	0.000	20.590	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	311	TRP	0	-0.011	-0.008	15.935	0.017	0.017	0.000	0.000	0.000	0.000
304	A	312	HIS	0	0.061	0.024	13.842	0.022	0.022	0.000	0.000	0.000	0.000
305	A	313	TRP	0	-0.038	-0.047	12.786	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.828	-0.903	12.375	-0.307	-0.307	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.025	0.019	10.647	-0.060	-0.060	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.002	0.005	7.859	-0.169	-0.169	0.000	0.000	0.000	0.000
309	A	317	ALA	0	-0.051	-0.030	8.234	-0.117	-0.117	0.000	0.000	0.000	0.000
310	A	318	GLN	0	0.005	0.002	10.254	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.792	-0.868	3.100	-6.193	-4.743	0.113	-0.819	-0.744	-0.008
312	A	320	ALA	0	-0.037	-0.036	6.537	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.042	-0.021	7.830	0.154	0.154	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.016	-0.001	8.637	0.039	0.039	0.000	0.000	0.000	0.000
315	A	323	CYS	0	-0.068	-0.002	5.116	0.155	0.155	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.007	-0.056	7.015	0.323	0.323	0.000	0.000	0.000	0.000
317	A	325	ASP	-1	-0.897	-0.923	10.126	-0.323	-0.323	0.000	0.000	0.000	0.000
318	A	326	HIS	0	-0.035	-0.042	5.061	-0.894	-0.780	-0.001	-0.008	-0.104	0.000
319	A	327	PRO	0	0.041	0.013	6.836	0.290	0.290	0.000	0.000	0.000	0.000
320	A	328	CYS	0	-0.049	0.004	6.480	0.347	0.347	0.000	0.000	0.000	0.000
321	A	329	PHE	0	-0.062	-0.049	7.092	0.240	0.240	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.035	0.035	10.951	-0.089	-0.089	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.760	0.835	13.457	-0.260	-0.260	0.000	0.000	0.000	0.000
324	A	332	GLY	0	0.019	0.017	16.393	-0.025	-0.025	0.000	0.000	0.000	0.000
325	A	333	MET	0	-0.017	-0.015	18.008	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.020	0.012	16.093	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.889	-0.936	17.150	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	336	PRO	0	-0.002	0.002	15.223	0.036	0.036	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.050	-0.027	13.147	0.028	0.028	0.000	0.000	0.000	0.000
330	A	338	GLN	0	-0.005	-0.012	16.014	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.008	0.002	16.165	0.052	0.052	0.000	0.000	0.000	0.000
332	A	340	TRP	0	-0.043	-0.015	17.259	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	341	LYS	1	0.975	0.977	19.927	-0.085	-0.085	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.030	-0.001	22.929	0.010	0.010	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.024	-0.013	24.546	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.028	0.028	23.524	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.012	0.012	18.932	0.003	0.003	0.000	0.000	0.000	0.000
338	A	346	PRO	0	0.064	0.021	17.469	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	347	ARG	1	0.921	0.962	20.818	-0.052	-0.052	0.000	0.000	0.000	0.000
340	A	348	ALA	0	-0.017	-0.008	24.021	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	349	GLY	0	0.045	0.026	25.175	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	350	CYS	0	-0.057	-0.025	26.135	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	351	SER	0	0.089	0.051	24.173	0.003	0.003	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.035	0.027	23.277	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	353	LEU	0	-0.036	-0.025	19.498	0.003	0.003	0.000	0.000	0.000	0.000
346	A	354	GLY	0	0.001	0.000	24.072	0.010	0.010	0.000	0.000	0.000	0.000
347	A	355	HIS	0	-0.060	0.001	20.832	0.002	0.002	0.000	0.000	0.000	0.000
348	A	356	PRO	0	0.056	0.019	26.196	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	357	ILE	0	0.031	0.005	25.511	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.065	-0.033	27.478	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.045	0.001	30.964	-0.008	-0.008	0.000	0.000	0.000	0.000

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