FMO DATABASE

FMODB ID: YNVK2

Calculation Name: 3E1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E1H

Chain ID: A

ChEMBL ID:

UniProt ID: Q7S6N4

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	383
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6246137.906424
FMO2-HF: Nuclear repulsion	6099712.874805
FMO2-HF: Total energy	-146425.031619
FMO2-MP2: Total energy	-146845.696586

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
1.109	2.614	0.068	-0.535	-1.037	0

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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].
3	A	10	LEU	0	-0.037	-0.018	2.783	1.885	3.288	0.070	-0.526	-0.946
4	A	11	GLY	0	-0.018	-0.006	5.067	0.536	0.630	-0.001	-0.004	-0.089
5	A	12	LEU	0	-0.009	0.003	8.277	0.201	0.201	0.000	0.000	0.000
6	A	13	SER	0	-0.005	-0.010	10.365	-0.095	-0.095	0.000	0.000	0.000
7	A	14	ILE	0	0.001	0.003	13.603	0.065	0.065	0.000	0.000	0.000
8	A	15	THR	0	-0.013	-0.026	17.027	0.007	0.007	0.000	0.000	0.000
9	A	16	GLY	0	0.033	0.024	19.413	0.019	0.019	0.000	0.000	0.000
10	A	17	LEU	0	-0.039	-0.032	21.544	-0.019	-0.019	0.000	0.000	0.000
11	A	18	GLY	0	0.022	0.024	24.348	0.011	0.011	0.000	0.000	0.000
12	A	19	VAL	0	-0.021	-0.007	27.788	-0.004	-0.004	0.000	0.000	0.000
13	A	20	GLN	0	-0.047	-0.028	30.277	0.004	0.004	0.000	0.000	0.000
14	A	21	TYR	0	0.046	0.023	32.483	-0.003	-0.003	0.000	0.000	0.000
15	A	22	PRO	0	0.020	0.024	36.171	0.003	0.003	0.000	0.000	0.000
16	A	23	PRO	0	-0.001	-0.007	39.512	-0.002	-0.002	0.000	0.000	0.000
17	A	24	TYR	0	-0.003	-0.008	42.730	0.000	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.027	0.017	39.679	-0.003	-0.003	0.000	0.000	0.000
19	A	26	LEU	0	-0.025	-0.025	41.307	0.000	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.044	0.043	43.042	0.004	0.004	0.000	0.000	0.000
21	A	28	PRO	0	-0.020	-0.016	44.563	-0.002	-0.002	0.000	0.000	0.000
22	A	29	ASP	-1	-0.719	-0.890	46.929	-0.055	-0.055	0.000	0.000	0.000
23	A	30	ALA	0	-0.092	-0.040	47.812	0.001	0.001	0.000	0.000	0.000
24	A	31	ILE	0	-0.017	-0.003	45.242	0.002	0.002	0.000	0.000	0.000
25	A	32	ASP	-1	-0.818	-0.926	46.932	-0.049	-0.049	0.000	0.000	0.000
26	A	33	ILE	0	0.008	0.010	49.656	0.002	0.002	0.000	0.000	0.000
27	A	34	LEU	0	-0.034	-0.010	52.787	0.002	0.002	0.000	0.000	0.000
28	A	35	SER	0	-0.027	-0.010	50.452	0.002	0.002	0.000	0.000	0.000
29	A	36	LYS	1	0.838	0.906	53.101	0.036	0.036	0.000	0.000	0.000
30	A	37	ARG	1	0.851	0.934	55.061	0.035	0.035	0.000	0.000	0.000
31	A	38	TYR	0	-0.084	-0.064	54.208	0.002	0.002	0.000	0.000	0.000
32	A	39	HIS	0	0.054	0.032	53.036	0.001	0.001	0.000	0.000	0.000
33	A	40	PRO	0	0.041	0.035	57.544	-0.001	-0.001	0.000	0.000	0.000
34	A	41	GLU	-1	-0.980	-0.986	57.981	-0.032	-0.032	0.000	0.000	0.000
35	A	42	SER	0	0.078	0.038	56.097	0.001	0.001	0.000	0.000	0.000
36	A	43	PRO	0	-0.016	-0.012	56.395	-0.001	-0.001	0.000	0.000	0.000
37	A	44	ALA	0	0.014	0.011	51.589	-0.002	-0.002	0.000	0.000	0.000
38	A	45	MET	0	0.046	0.052	51.391	-0.003	-0.003	0.000	0.000	0.000
39	A	46	LYS	1	0.914	0.945	52.248	0.033	0.033	0.000	0.000	0.000
40	A	47	LYS	1	0.940	0.964	50.365	0.045	0.045	0.000	0.000	0.000
41	A	48	VAL	0	0.027	0.037	46.418	-0.003	-0.003	0.000	0.000	0.000
42	A	49	LEU	0	0.001	-0.008	47.993	-0.002	-0.002	0.000	0.000	0.000
43	A	50	ALA	0	-0.050	-0.009	50.046	-0.001	-0.001	0.000	0.000	0.000
44	A	51	ILE	0	0.006	-0.014	44.019	-0.002	-0.002	0.000	0.000	0.000
45	A	52	ASN	0	-0.064	-0.049	45.092	-0.005	-0.005	0.000	0.000	0.000
46	A	53	ARG	1	0.914	0.974	45.246	0.048	0.048	0.000	0.000	0.000
47	A	54	TYR	0	-0.066	-0.034	44.798	0.001	0.001	0.000	0.000	0.000
48	A	55	THR	0	-0.026	0.002	40.207	-0.004	-0.004	0.000	0.000	0.000
49	A	56	GLY	0	0.042	0.023	39.741	-0.005	-0.005	0.000	0.000	0.000
50	A	57	ILE	0	-0.083	-0.034	37.939	-0.005	-0.005	0.000	0.000	0.000
51	A	58	ASP	-1	-0.952	-0.962	40.547	-0.062	-0.062	0.000	0.000	0.000
52	A	59	GLN	0	-0.025	-0.015	41.162	0.005	0.005	0.000	0.000	0.000
53	A	60	ARG	1	0.847	0.905	39.414	0.060	0.060	0.000	0.000	0.000
54	A	61	SER	0	-0.069	-0.025	37.327	0.002	0.002	0.000	0.000	0.000
55	A	62	SER	0	0.079	0.013	39.481	0.000	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.001	-0.026	39.896	0.001	0.001	0.000	0.000	0.000
57	A	64	GLY	0	-0.029	-0.005	42.382	0.003	0.003	0.000	0.000	0.000
58	A	65	ASN	0	0.022	0.013	45.819	-0.001	-0.001	0.000	0.000	0.000
59	A	66	PRO	0	0.041	-0.007	48.537	0.001	0.001	0.000	0.000	0.000
60	A	67	ASP	-1	-0.863	-0.917	50.688	-0.033	-0.033	0.000	0.000	0.000
61	A	68	HIS	0	0.017	0.028	47.392	0.002	0.002	0.000	0.000	0.000
62	A	69	PRO	0	0.052	0.016	50.879	0.000	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.008	0.003	45.710	0.001	0.001	0.000	0.000	0.000
64	A	71	VAL	0	0.009	-0.004	47.321	0.000	0.000	0.000	0.000	0.000
65	A	72	ASN	0	-0.040	-0.034	50.484	0.001	0.001	0.000	0.000	0.000
66	A	73	LYS	1	0.906	0.995	51.953	0.029	0.029	0.000	0.000	0.000
67	A	74	PRO	0	0.030	0.001	55.453	-0.001	-0.001	0.000	0.000	0.000
68	A	75	ASN	0	-0.010	0.000	54.239	0.000	0.000	0.000	0.000	0.000
69	A	76	PRO	0	0.016	-0.002	49.662	0.000	0.000	0.000	0.000	0.000
70	A	77	PRO	0	-0.023	0.007	47.323	0.002	0.002	0.000	0.000	0.000
71	A	78	THR	0	0.011	-0.015	48.158	-0.001	-0.001	0.000	0.000	0.000
72	A	79	VAL	0	0.052	0.012	42.208	-0.001	-0.001	0.000	0.000	0.000
73	A	80	LYS	1	0.905	0.960	43.777	0.022	0.022	0.000	0.000	0.000
74	A	81	GLU	-1	-0.838	-0.922	45.644	-0.028	-0.028	0.000	0.000	0.000
75	A	82	LEU	0	-0.040	-0.010	42.348	-0.001	-0.001	0.000	0.000	0.000
76	A	83	HIS	0	-0.012	-0.012	39.179	0.001	0.001	0.000	0.000	0.000
77	A	84	GLU	-1	-0.920	-0.964	41.787	-0.028	-0.028	0.000	0.000	0.000
78	A	85	VAL	0	0.025	0.007	43.091	0.000	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.005	0.015	34.052	-0.002	-0.002	0.000	0.000	0.000
80	A	87	MET	0	-0.051	-0.036	37.762	-0.003	-0.003	0.000	0.000	0.000
81	A	88	SER	0	-0.138	-0.128	40.366	0.000	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.863	-0.887	41.418	-0.041	-0.041	0.000	0.000	0.000
83	A	90	GLY	0	0.008	0.002	37.571	-0.003	-0.003	0.000	0.000	0.000
84	A	91	VAL	0	0.026	0.008	35.386	-0.005	-0.005	0.000	0.000	0.000
85	A	92	PRO	0	0.002	0.011	35.554	-0.003	-0.003	0.000	0.000	0.000
86	A	93	LEU	0	-0.020	-0.005	35.014	-0.002	-0.002	0.000	0.000	0.000
87	A	94	ALA	0	0.059	0.016	31.589	-0.005	-0.005	0.000	0.000	0.000
88	A	95	VAL	0	-0.002	0.013	31.097	-0.004	-0.004	0.000	0.000	0.000
89	A	96	GLU	-1	-0.817	-0.901	32.506	-0.060	-0.060	0.000	0.000	0.000
90	A	97	ALA	0	-0.035	-0.021	29.349	-0.003	-0.003	0.000	0.000	0.000
91	A	98	SER	0	0.028	-0.013	27.656	-0.008	-0.008	0.000	0.000	0.000
92	A	99	ARG	1	0.873	0.930	28.117	0.054	0.054	0.000	0.000	0.000
93	A	100	LYS	1	0.846	0.928	29.991	0.080	0.080	0.000	0.000	0.000
94	A	101	ALA	0	0.012	0.021	24.465	-0.004	-0.004	0.000	0.000	0.000
95	A	102	MET	0	-0.001	-0.002	25.097	-0.003	-0.003	0.000	0.000	0.000
96	A	103	ALA	0	-0.009	0.007	26.380	0.004	0.004	0.000	0.000	0.000
97	A	104	GLU	-1	-0.837	-0.905	24.472	-0.143	-0.143	0.000	0.000	0.000
98	A	105	ALA	0	-0.010	-0.007	22.302	-0.002	-0.002	0.000	0.000	0.000
99	A	106	ARG	1	0.877	0.945	23.577	0.061	0.061	0.000	0.000	0.000
100	A	107	LEU	0	-0.033	-0.010	21.357	0.009	0.009	0.000	0.000	0.000
101	A	108	VAL	0	-0.003	-0.002	25.850	-0.001	-0.001	0.000	0.000	0.000
102	A	109	PRO	0	0.104	0.035	27.099	0.003	0.003	0.000	0.000	0.000
103	A	110	ALA	0	-0.035	-0.023	27.470	0.000	0.000	0.000	0.000	0.000
104	A	111	GLN	0	-0.022	-0.007	23.535	0.001	0.001	0.000	0.000	0.000
105	A	112	ILE	0	-0.041	-0.006	22.800	0.001	0.001	0.000	0.000	0.000
106	A	113	THR	0	-0.022	-0.047	19.662	0.006	0.006	0.000	0.000	0.000
107	A	114	HIS	0	0.063	0.056	18.354	-0.007	-0.007	0.000	0.000	0.000
108	A	115	MET	0	-0.030	-0.009	21.829	-0.007	-0.007	0.000	0.000	0.000
109	A	116	VAL	0	-0.012	0.003	19.637	0.006	0.006	0.000	0.000	0.000
110	A	117	SER	0	0.022	0.005	22.843	-0.011	-0.011	0.000	0.000	0.000
111	A	118	THR	0	0.006	0.015	25.396	0.002	0.002	0.000	0.000	0.000
112	A	119	THR	0	0.002	-0.012	27.284	0.003	0.003	0.000	0.000	0.000
113	A	120	CYS	0	-0.198	-0.052	30.747	-0.001	-0.001	0.000	0.000	0.000
114	A	121	THR	0	0.005	-0.014	32.987	0.004	0.004	0.000	0.000	0.000
115	A	122	ASP	-1	-0.789	-0.889	35.330	-0.040	-0.040	0.000	0.000	0.000
116	A	123	SER	0	-0.058	-0.028	35.307	-0.002	-0.002	0.000	0.000	0.000
117	A	124	ALA	0	0.030	0.020	36.369	0.002	0.002	0.000	0.000	0.000
118	A	125	ASN	0	-0.055	-0.012	36.125	0.000	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.005	-0.014	35.812	0.002	0.002	0.000	0.000	0.000
120	A	127	GLY	0	0.080	0.040	33.423	-0.001	-0.001	0.000	0.000	0.000
121	A	128	TYR	0	0.063	-0.003	29.417	0.002	0.002	0.000	0.000	0.000
122	A	129	ASP	-1	-0.851	-0.937	28.694	-0.043	-0.043	0.000	0.000	0.000
123	A	130	HIS	0	-0.038	-0.019	31.064	0.005	0.005	0.000	0.000	0.000
124	A	131	TYR	0	-0.042	-0.025	33.180	0.004	0.004	0.000	0.000	0.000
125	A	132	VAL	0	0.024	0.021	30.428	0.001	0.001	0.000	0.000	0.000
126	A	133	ALA	0	0.050	0.011	29.949	0.000	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.939	0.975	31.479	0.020	0.020	0.000	0.000	0.000
128	A	135	GLU	-1	-0.954	-0.972	35.041	-0.029	-0.029	0.000	0.000	0.000
129	A	136	LEU	0	-0.073	-0.035	29.307	-0.001	-0.001	0.000	0.000	0.000
130	A	137	GLY	0	-0.018	0.002	32.652	0.001	0.001	0.000	0.000	0.000
131	A	138	LEU	0	-0.076	-0.038	27.375	0.003	0.003	0.000	0.000	0.000
132	A	139	SER	0	-0.004	-0.002	28.155	0.004	0.004	0.000	0.000	0.000
133	A	140	ASP	-1	-0.850	-0.925	30.249	0.002	0.002	0.000	0.000	0.000
134	A	141	ARG	1	0.816	0.899	27.844	-0.033	-0.033	0.000	0.000	0.000
135	A	142	LEU	0	-0.008	0.012	24.775	0.005	0.005	0.000	0.000	0.000
136	A	143	GLU	-1	-0.957	-0.970	22.201	0.039	0.039	0.000	0.000	0.000
137	A	144	LYS	1	0.905	0.950	23.702	0.014	0.014	0.000	0.000	0.000
138	A	145	VAL	0	-0.001	0.002	21.929	0.005	0.005	0.000	0.000	0.000
139	A	146	LEU	0	0.006	0.018	24.791	-0.010	-0.010	0.000	0.000	0.000
140	A	147	LEU	0	-0.032	-0.027	21.793	0.003	0.003	0.000	0.000	0.000
141	A	148	HIS	0	0.028	-0.002	26.347	0.001	0.001	0.000	0.000	0.000
142	A	149	GLY	0	0.007	-0.001	27.891	-0.005	-0.005	0.000	0.000	0.000
143	A	150	ILE	0	0.009	0.013	24.149	-0.003	-0.003	0.000	0.000	0.000
144	A	151	GLY	0	0.028	-0.003	27.554	-0.008	-0.008	0.000	0.000	0.000
145	A	152	CYS	0	-0.003	-0.008	28.208	-0.003	-0.003	0.000	0.000	0.000
146	A	153	SER	0	0.022	0.035	23.418	-0.004	-0.004	0.000	0.000	0.000
147	A	154	GLY	0	0.049	0.000	23.082	-0.013	-0.013	0.000	0.000	0.000
148	A	155	GLY	0	0.028	0.014	22.914	-0.004	-0.004	0.000	0.000	0.000
149	A	156	LEU	0	0.019	-0.009	18.423	-0.008	-0.008	0.000	0.000	0.000
150	A	157	ALA	0	0.018	0.038	18.220	-0.028	-0.028	0.000	0.000	0.000
151	A	158	ALA	0	0.015	-0.004	18.812	-0.002	-0.002	0.000	0.000	0.000
152	A	159	LEU	0	0.001	-0.003	15.339	0.003	0.003	0.000	0.000	0.000
153	A	160	ARG	1	0.870	0.937	14.056	0.216	0.216	0.000	0.000	0.000
154	A	161	THR	0	-0.042	-0.020	14.222	0.001	0.001	0.000	0.000	0.000
155	A	162	ALA	0	0.039	0.008	15.930	0.027	0.027	0.000	0.000	0.000
156	A	163	ALA	0	0.014	0.010	11.024	0.028	0.028	0.000	0.000	0.000
157	A	164	ASN	0	0.007	-0.006	11.400	-0.007	-0.007	0.000	0.000	0.000
158	A	165	LEU	0	-0.034	-0.008	12.638	0.072	0.072	0.000	0.000	0.000
159	A	166	CYS	0	-0.042	-0.019	12.071	0.054	0.054	0.000	0.000	0.000
160	A	167	LEU	0	0.020	0.003	7.029	0.104	0.104	0.000	0.000	0.000
161	A	168	GLY	0	0.028	0.030	10.595	0.134	0.134	0.000	0.000	0.000
162	A	169	HIS	0	-0.060	-0.047	13.633	0.037	0.037	0.000	0.000	0.000
163	A	170	THR	0	0.026	0.023	8.642	-0.037	-0.037	0.000	0.000	0.000
164	A	171	ALA	0	-0.024	0.002	11.476	0.098	0.098	0.000	0.000	0.000
165	A	172	ARG	1	0.869	0.933	12.230	-0.189	-0.189	0.000	0.000	0.000
166	A	173	GLY	0	0.022	0.010	14.210	-0.042	-0.042	0.000	0.000	0.000
167	A	174	LYS	1	0.887	0.957	15.582	-0.210	-0.210	0.000	0.000	0.000
168	A	175	PRO	0	0.028	0.022	15.535	0.015	0.015	0.000	0.000	0.000
169	A	176	ALA	0	0.010	0.006	15.095	0.001	0.001	0.000	0.000	0.000
170	A	177	ARG	1	0.853	0.938	16.606	-0.018	-0.018	0.000	0.000	0.000
171	A	178	ILE	0	0.023	0.007	16.327	0.011	0.011	0.000	0.000	0.000
172	A	179	LEU	0	0.011	0.014	19.655	-0.022	-0.022	0.000	0.000	0.000
173	A	180	VAL	0	-0.031	-0.012	18.669	0.006	0.006	0.000	0.000	0.000
174	A	181	LEU	0	-0.019	-0.019	22.054	-0.004	-0.004	0.000	0.000	0.000
175	A	182	ALA	0	0.034	0.016	25.577	0.001	0.001	0.000	0.000	0.000
176	A	183	LEU	0	-0.025	-0.009	27.603	0.001	0.001	0.000	0.000	0.000
177	A	184	GLU	-1	-0.704	-0.850	30.754	-0.088	-0.088	0.000	0.000	0.000
178	A	185	VAL	0	-0.017	-0.008	33.697	0.000	0.000	0.000	0.000	0.000
179	A	186	SER	0	0.036	0.002	36.901	0.002	0.002	0.000	0.000	0.000
180	A	187	THR	0	-0.012	-0.015	38.862	0.004	0.004	0.000	0.000	0.000
181	A	188	THR	0	0.002	0.000	42.033	0.002	0.002	0.000	0.000	0.000
182	A	189	MET	0	0.015	0.016	39.022	0.003	0.003	0.000	0.000	0.000
183	A	190	VAL	0	0.017	-0.016	43.917	0.001	0.001	0.000	0.000	0.000
184	A	191	ARG	1	0.834	0.924	46.113	0.034	0.034	0.000	0.000	0.000
185	A	192	SER	0	0.041	0.024	45.260	0.002	0.002	0.000	0.000	0.000
186	A	193	GLU	-1	-0.821	-0.939	43.046	-0.053	-0.053	0.000	0.000	0.000
187	A	194	LEU	0	-0.044	-0.025	46.399	0.001	0.001	0.000	0.000	0.000
188	A	195	GLU	-1	-0.882	-0.946	49.714	-0.031	-0.031	0.000	0.000	0.000
189	A	196	SER	0	-0.024	-0.008	47.554	0.001	0.001	0.000	0.000	0.000
190	A	197	ILE	0	-0.033	-0.011	47.200	0.001	0.001	0.000	0.000	0.000
191	A	198	ASP	-1	-0.976	-0.977	50.341	-0.032	-0.032	0.000	0.000	0.000
192	A	199	ALA	0	0.038	0.007	52.938	0.001	0.001	0.000	0.000	0.000
193	A	200	LEU	0	-0.057	-0.041	49.756	0.001	0.001	0.000	0.000	0.000
194	A	201	GLN	0	-0.057	-0.029	52.596	0.000	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.866	-0.938	47.605	-0.046	-0.046	0.000	0.000	0.000
196	A	203	THR	0	-0.071	-0.042	45.439	0.000	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.893	0.957	43.178	0.050	0.050	0.000	0.000	0.000
198	A	205	ILE	0	0.098	0.030	39.253	0.001	0.001	0.000	0.000	0.000
199	A	206	GLY	0	0.043	0.033	39.657	-0.002	-0.002	0.000	0.000	0.000
200	A	207	ILE	0	0.023	0.040	40.502	-0.002	-0.002	0.000	0.000	0.000
201	A	208	ALA	0	0.058	0.044	42.793	0.001	0.001	0.000	0.000	0.000
202	A	209	LEU	0	-0.083	-0.054	36.761	-0.003	-0.003	0.000	0.000	0.000
203	A	210	PHE	0	-0.057	-0.028	33.965	-0.004	-0.004	0.000	0.000	0.000
204	A	211	SER	0	0.011	0.023	36.147	0.003	0.003	0.000	0.000	0.000
205	A	212	ASP	-1	-0.746	-0.828	36.040	-0.065	-0.065	0.000	0.000	0.000
206	A	213	CYS	0	-0.083	-0.056	31.654	-0.002	-0.002	0.000	0.000	0.000
207	A	214	ALA	0	0.056	0.041	31.058	0.001	0.001	0.000	0.000	0.000
208	A	215	SER	0	-0.041	-0.044	26.965	-0.003	-0.003	0.000	0.000	0.000
209	A	216	ALA	0	0.006	0.004	25.078	0.002	0.002	0.000	0.000	0.000
210	A	217	VAL	0	0.004	-0.005	19.033	-0.010	-0.010	0.000	0.000	0.000
211	A	218	ILE	0	-0.017	0.012	19.462	0.014	0.014	0.000	0.000	0.000
212	A	219	LEU	0	-0.012	0.004	13.046	-0.025	-0.025	0.000	0.000	0.000
213	A	220	SER	0	-0.025	-0.015	15.208	0.060	0.060	0.000	0.000	0.000
214	A	221	ASN	0	0.067	-0.003	11.611	-0.109	-0.109	0.000	0.000	0.000
215	A	222	GLY	0	0.010	0.024	11.517	0.065	0.065	0.000	0.000	0.000
216	A	223	ILE	0	0.012	0.002	11.637	0.021	0.021	0.000	0.000	0.000
217	A	224	GLY	0	-0.016	-0.018	14.901	-0.038	-0.038	0.000	0.000	0.000
218	A	225	GLU	-1	-0.977	-0.971	16.396	-0.064	-0.064	0.000	0.000	0.000
219	A	226	ALA	0	0.010	0.002	17.511	0.024	0.024	0.000	0.000	0.000
220	A	227	PRO	0	-0.002	-0.028	16.152	-0.024	-0.024	0.000	0.000	0.000
221	A	228	GLY	0	-0.016	0.004	17.217	-0.027	-0.027	0.000	0.000	0.000
222	A	229	LYS	1	0.957	0.989	12.076	0.159	0.159	0.000	0.000	0.000
223	A	230	PRO	0	0.028	0.031	17.722	-0.039	-0.039	0.000	0.000	0.000
224	A	231	ALA	0	0.004	-0.008	16.624	0.008	0.008	0.000	0.000	0.000
225	A	232	ILE	0	-0.022	0.000	18.690	0.001	0.001	0.000	0.000	0.000
226	A	233	TYR	0	-0.007	-0.035	16.070	-0.012	-0.012	0.000	0.000	0.000
227	A	234	ASP	-1	-0.807	-0.875	11.012	-0.539	-0.539	0.000	0.000	0.000
228	A	235	LEU	0	-0.039	-0.030	10.851	0.022	0.022	0.000	0.000	0.000
229	A	236	LEU	0	-0.022	-0.018	7.269	-0.074	-0.074	0.000	0.000	0.000
230	A	237	GLY	0	0.054	0.025	7.137	-0.434	-0.434	0.000	0.000	0.000
231	A	238	TRP	0	-0.052	-0.048	8.445	0.111	0.111	0.000	0.000	0.000
232	A	239	GLU	-1	-0.872	-0.914	12.304	-0.483	-0.483	0.000	0.000	0.000
233	A	240	ASN	0	-0.077	-0.050	15.015	0.049	0.049	0.000	0.000	0.000
234	A	241	ARG	1	0.948	0.975	18.142	0.193	0.193	0.000	0.000	0.000
235	A	242	VAL	0	0.044	0.033	21.298	0.001	0.001	0.000	0.000	0.000
236	A	243	ILE	0	-0.059	-0.042	24.969	0.000	0.000	0.000	0.000	0.000
237	A	244	PRO	0	-0.007	0.009	27.574	0.005	0.005	0.000	0.000	0.000
238	A	245	ASP	-1	-0.897	-0.943	30.105	-0.064	-0.064	0.000	0.000	0.000
239	A	246	SER	0	-0.050	-0.046	30.796	-0.001	-0.001	0.000	0.000	0.000
240	A	247	GLU	-1	-0.883	-0.953	32.283	-0.069	-0.069	0.000	0.000	0.000
241	A	248	HIS	0	-0.029	0.000	33.900	0.001	0.001	0.000	0.000	0.000
242	A	249	ASP	-1	-0.799	-0.871	34.354	-0.073	-0.073	0.000	0.000	0.000
243	A	250	LEU	0	0.018	0.006	30.673	-0.001	-0.001	0.000	0.000	0.000
244	A	251	GLY	0	0.012	0.005	34.085	0.000	0.000	0.000	0.000	0.000
245	A	252	PHE	0	-0.027	-0.024	32.247	-0.002	-0.002	0.000	0.000	0.000
246	A	253	ASP	-1	-0.882	-0.919	36.893	-0.051	-0.051	0.000	0.000	0.000
247	A	254	VAL	0	-0.038	-0.011	39.513	0.000	0.000	0.000	0.000	0.000
248	A	255	ASP	-1	-0.803	-0.937	40.923	-0.036	-0.036	0.000	0.000	0.000
249	A	256	PRO	0	-0.013	-0.002	44.531	0.000	0.000	0.000	0.000	0.000
250	A	257	MET	0	-0.056	-0.013	46.803	0.000	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.009	-0.006	42.640	-0.002	-0.002	0.000	0.000	0.000
252	A	259	TRP	0	-0.024	-0.018	37.336	0.001	0.001	0.000	0.000	0.000
253	A	260	LYS	1	0.867	0.954	40.728	0.039	0.039	0.000	0.000	0.000
254	A	261	VAL	0	-0.005	-0.002	38.056	-0.002	-0.002	0.000	0.000	0.000
255	A	262	VAL	0	-0.005	0.021	37.674	0.004	0.004	0.000	0.000	0.000
256	A	263	LEU	0	-0.020	-0.032	35.753	-0.005	-0.005	0.000	0.000	0.000
257	A	264	SER	0	-0.070	-0.053	37.507	0.002	0.002	0.000	0.000	0.000
258	A	265	PRO	0	0.031	-0.006	38.043	-0.004	-0.004	0.000	0.000	0.000
259	A	266	ARG	1	0.881	0.930	35.319	0.071	0.071	0.000	0.000	0.000
260	A	267	VAL	0	0.026	0.032	32.574	-0.005	-0.005	0.000	0.000	0.000
261	A	268	PRO	0	-0.011	-0.010	32.724	-0.007	-0.007	0.000	0.000	0.000
262	A	269	VAL	0	-0.009	-0.005	32.569	-0.007	-0.007	0.000	0.000	0.000
263	A	270	LEU	0	0.010	-0.001	30.865	-0.005	-0.005	0.000	0.000	0.000
264	A	271	ALA	0	0.039	0.029	28.365	-0.008	-0.008	0.000	0.000	0.000
265	A	272	LYS	1	0.923	0.968	27.719	0.100	0.100	0.000	0.000	0.000
266	A	273	ALA	0	-0.029	-0.010	28.162	-0.008	-0.008	0.000	0.000	0.000
267	A	274	SER	0	-0.046	-0.019	24.774	-0.006	-0.006	0.000	0.000	0.000
268	A	275	LEU	0	-0.008	0.025	23.525	-0.017	-0.017	0.000	0.000	0.000
269	A	276	GLN	0	0.108	0.038	22.012	-0.021	-0.021	0.000	0.000	0.000
270	A	277	PRO	0	-0.075	-0.035	21.394	-0.017	-0.017	0.000	0.000	0.000
271	A	278	THR	0	0.030	-0.017	18.491	-0.006	-0.006	0.000	0.000	0.000
272	A	279	TYR	0	0.044	0.011	17.561	-0.041	-0.041	0.000	0.000	0.000
273	A	280	ALA	0	-0.062	-0.023	16.587	-0.040	-0.040	0.000	0.000	0.000
274	A	281	ASP	-1	-0.875	-0.923	15.641	-0.278	-0.278	0.000	0.000	0.000
275	A	282	LEU	0	-0.011	-0.007	12.167	-0.053	-0.053	0.000	0.000	0.000
276	A	283	LEU	0	-0.036	-0.029	11.749	-0.103	-0.103	0.000	0.000	0.000
277	A	284	SER	0	-0.035	-0.023	11.764	-0.064	-0.064	0.000	0.000	0.000
278	A	285	SER	0	-0.028	0.002	8.646	-0.053	-0.053	0.000	0.000	0.000
279	A	286	LEU	0	-0.024	-0.032	6.628	-0.265	-0.265	0.000	0.000	0.000
280	A	287	GLN	0	-0.012	0.007	8.420	-0.031	-0.031	0.000	0.000	0.000
281	A	288	ASP	-1	-0.930	-0.964	7.456	-0.322	-0.322	0.000	0.000	0.000
282	A	289	GLN	0	-0.065	-0.036	4.645	0.276	0.284	-0.001	-0.005	-0.002
283	A	290	LEU	0	-0.042	-0.009	7.551	0.029	0.029	0.000	0.000	0.000
284	A	291	PRO	0	0.003	0.003	11.179	0.093	0.093	0.000	0.000	0.000
285	A	292	SER	0	0.011	-0.009	14.400	-0.002	-0.002	0.000	0.000	0.000
286	A	293	SER	0	-0.038	-0.031	17.386	0.005	0.005	0.000	0.000	0.000
287	A	294	TYR	0	-0.030	-0.009	15.409	0.021	0.021	0.000	0.000	0.000
288	A	295	GLN	0	0.030	0.009	14.626	-0.055	-0.055	0.000	0.000	0.000
289	A	296	LYS	1	0.924	0.957	17.601	0.192	0.192	0.000	0.000	0.000
290	A	297	PRO	0	0.082	0.056	20.666	-0.009	-0.009	0.000	0.000	0.000
291	A	298	ALA	0	0.016	0.007	21.578	-0.008	-0.008	0.000	0.000	0.000
292	A	299	ASP	-1	-0.824	-0.902	19.690	-0.228	-0.228	0.000	0.000	0.000
293	A	300	PHE	0	-0.029	-0.017	14.953	-0.014	-0.014	0.000	0.000	0.000
294	A	301	ASP	-1	-0.836	-0.920	20.153	-0.195	-0.195	0.000	0.000	0.000
295	A	302	TRP	0	-0.007	-0.027	20.636	-0.030	-0.030	0.000	0.000	0.000
296	A	303	ALA	0	-0.031	-0.007	21.280	0.023	0.023	0.000	0.000	0.000
297	A	304	MET	0	-0.007	0.004	22.800	-0.012	-0.012	0.000	0.000	0.000
298	A	305	HIS	0	0.026	-0.004	25.292	0.004	0.004	0.000	0.000	0.000
299	A	306	PRO	0	-0.034	-0.010	27.007	0.004	0.004	0.000	0.000	0.000
300	A	307	GLY	0	0.014	-0.057	30.741	0.001	0.001	0.000	0.000	0.000
301	A	308	GLY	0	0.018	0.012	33.229	-0.001	-0.001	0.000	0.000	0.000
302	A	309	ALA	0	0.056	0.021	34.048	-0.006	-0.006	0.000	0.000	0.000
303	A	310	THR	0	-0.017	-0.020	34.835	-0.005	-0.005	0.000	0.000	0.000
304	A	311	ILE	0	0.025	0.033	29.136	-0.003	-0.003	0.000	0.000	0.000
305	A	312	LEU	0	0.029	0.013	29.596	-0.008	-0.008	0.000	0.000	0.000
306	A	313	SER	0	0.069	0.038	31.268	-0.004	-0.004	0.000	0.000	0.000
307	A	314	GLY	0	-0.029	-0.035	32.017	0.001	0.001	0.000	0.000	0.000
308	A	315	ALA	0	0.040	-0.011	26.999	-0.003	-0.003	0.000	0.000	0.000
309	A	316	GLU	-1	-0.804	-0.886	28.119	-0.128	-0.128	0.000	0.000	0.000
310	A	317	SER	0	-0.018	-0.003	30.097	0.000	0.000	0.000	0.000	0.000
311	A	318	ALA	0	-0.116	-0.049	28.169	0.002	0.002	0.000	0.000	0.000
312	A	319	MET	0	0.000	0.009	21.902	0.000	0.000	0.000	0.000	0.000
313	A	320	GLY	0	-0.027	0.000	26.046	-0.006	-0.006	0.000	0.000	0.000
314	A	321	LEU	0	-0.113	-0.052	24.253	-0.003	-0.003	0.000	0.000	0.000
315	A	322	THR	0	0.025	-0.019	28.406	0.012	0.012	0.000	0.000	0.000
316	A	323	PRO	0	0.051	0.010	29.712	-0.011	-0.011	0.000	0.000	0.000
317	A	324	GLU	-1	-0.850	-0.928	30.570	-0.123	-0.123	0.000	0.000	0.000
318	A	325	HIS	0	-0.093	-0.022	24.743	0.001	0.001	0.000	0.000	0.000
319	A	326	MET	0	-0.051	-0.007	25.525	-0.022	-0.022	0.000	0.000	0.000
320	A	327	ARG	1	0.836	0.917	25.150	0.189	0.189	0.000	0.000	0.000
321	A	328	ALA	0	0.035	0.023	26.887	0.008	0.008	0.000	0.000	0.000
322	A	329	SER	0	-0.027	-0.034	27.222	0.003	0.003	0.000	0.000	0.000
323	A	330	TYR	0	-0.050	-0.045	29.399	0.012	0.012	0.000	0.000	0.000
324	A	331	ASP	-1	-0.740	-0.825	32.170	-0.101	-0.101	0.000	0.000	0.000
325	A	332	ARG	1	0.796	0.857	29.952	0.126	0.126	0.000	0.000	0.000
326	A	333	TYR	0	-0.060	-0.037	33.009	0.005	0.005	0.000	0.000	0.000
327	A	334	ILE	0	0.031	0.009	34.607	0.006	0.006	0.000	0.000	0.000
328	A	335	ASN	0	0.010	0.006	36.597	0.010	0.010	0.000	0.000	0.000
329	A	336	HIS	1	0.834	0.916	34.956	0.091	0.091	0.000	0.000	0.000
330	A	337	GLY	0	0.089	0.071	36.791	0.004	0.004	0.000	0.000	0.000
331	A	338	ASN	0	-0.052	0.060	32.556	-0.009	-0.009	0.000	0.000	0.000
332	A	339	SER	0	0.007	-0.032	32.000	0.005	0.005	0.000	0.000	0.000
333	A	340	SER	0	0.030	-0.008	31.145	-0.003	-0.003	0.000	0.000	0.000
334	A	341	SER	0	-0.023	-0.010	26.376	-0.011	-0.011	0.000	0.000	0.000
335	A	342	ALA	0	0.039	0.021	26.465	-0.011	-0.011	0.000	0.000	0.000
336	A	343	THR	0	-0.018	-0.003	28.291	-0.001	-0.001	0.000	0.000	0.000
337	A	344	ILE	0	0.040	0.029	22.695	-0.004	-0.004	0.000	0.000	0.000
338	A	345	PHE	0	0.029	0.012	20.301	-0.015	-0.015	0.000	0.000	0.000
339	A	346	SER	0	0.038	0.014	24.362	0.000	0.000	0.000	0.000	0.000
340	A	347	VAL	0	-0.047	-0.021	25.457	0.002	0.002	0.000	0.000	0.000
341	A	348	LEU	0	0.031	0.007	19.721	-0.001	-0.001	0.000	0.000	0.000
342	A	349	ASN	0	0.015	0.011	23.710	-0.008	-0.008	0.000	0.000	0.000
343	A	350	ARG	1	0.811	0.901	25.957	0.118	0.118	0.000	0.000	0.000
344	A	351	LEU	0	-0.006	0.007	21.989	0.004	0.004	0.000	0.000	0.000
345	A	352	ARG	1	0.783	0.878	23.368	0.159	0.159	0.000	0.000	0.000
346	A	353	GLU	-1	-0.881	-0.931	25.390	-0.109	-0.109	0.000	0.000	0.000
347	A	354	LYS	1	0.883	0.937	28.857	0.113	0.113	0.000	0.000	0.000
348	A	355	ASP	-1	-0.768	-0.890	28.950	-0.129	-0.129	0.000	0.000	0.000
349	A	356	MET	0	-0.103	-0.051	26.978	-0.008	-0.008	0.000	0.000	0.000
350	A	357	ASP	-1	-0.899	-0.997	28.773	-0.116	-0.116	0.000	0.000	0.000
351	A	358	ALA	0	-0.033	-0.005	31.377	0.006	0.006	0.000	0.000	0.000
352	A	359	LEU	0	-0.081	-0.018	26.887	-0.007	-0.007	0.000	0.000	0.000
353	A	360	ALA	0	0.033	0.033	26.844	0.005	0.005	0.000	0.000	0.000
354	A	361	PRO	0	-0.057	-0.015	26.967	0.008	0.008	0.000	0.000	0.000
355	A	362	GLY	0	0.069	0.033	29.971	0.006	0.006	0.000	0.000	0.000
356	A	363	GLY	0	0.048	0.039	30.151	-0.005	-0.005	0.000	0.000	0.000
357	A	364	LYS	1	0.848	0.894	25.589	0.157	0.157	0.000	0.000	0.000
358	A	365	VAL	0	0.057	0.023	23.222	-0.004	-0.004	0.000	0.000	0.000
359	A	366	LYS	1	0.865	0.959	20.354	0.219	0.219	0.000	0.000	0.000
360	A	367	GLU	-1	-0.923	-0.976	16.648	-0.339	-0.339	0.000	0.000	0.000
361	A	368	TYR	0	-0.015	0.009	11.598	-0.076	-0.076	0.000	0.000	0.000
362	A	369	VAL	0	-0.021	-0.013	16.347	0.053	0.053	0.000	0.000	0.000
363	A	370	VAL	0	0.063	0.041	16.524	-0.055	-0.055	0.000	0.000	0.000
364	A	371	GLY	0	-0.024	-0.007	17.598	0.047	0.047	0.000	0.000	0.000
365	A	372	CYS	0	0.000	-0.025	19.020	-0.018	-0.018	0.000	0.000	0.000
366	A	373	ALA	0	-0.008	-0.006	21.616	0.020	0.020	0.000	0.000	0.000
367	A	374	PHE	0	0.040	0.022	23.642	-0.006	-0.006	0.000	0.000	0.000
368	A	375	GLY	0	-0.011	-0.010	26.422	0.004	0.004	0.000	0.000	0.000
369	A	376	PRO	0	0.024	-0.004	28.174	-0.002	-0.002	0.000	0.000	0.000
370	A	377	GLY	0	0.005	0.028	28.537	-0.005	-0.005	0.000	0.000	0.000
371	A	378	ILE	0	-0.014	-0.013	27.893	-0.001	-0.001	0.000	0.000	0.000
372	A	379	ASN	0	0.029	0.029	23.923	0.001	0.001	0.000	0.000	0.000
373	A	380	VAL	0	-0.033	-0.026	21.393	0.001	0.001	0.000	0.000	0.000
374	A	381	GLU	-1	-0.815	-0.905	18.815	-0.244	-0.244	0.000	0.000	0.000
375	A	382	MET	0	0.004	-0.002	17.032	0.013	0.013	0.000	0.000	0.000
376	A	383	CYS	0	-0.057	-0.011	14.084	-0.023	-0.023	0.000	0.000	0.000
377	A	384	MET	0	0.059	0.045	11.433	0.081	0.081	0.000	0.000	0.000
378	A	385	LEU	0	-0.016	-0.017	12.360	-0.096	-0.096	0.000	0.000	0.000
379	A	386	LYS	1	0.968	0.987	11.434	0.684	0.684	0.000	0.000	0.000
380	A	387	ARG	1	0.924	0.963	14.153	0.264	0.264	0.000	0.000	0.000
381	A	388	ARG	1	0.788	0.876	13.859	0.370	0.370	0.000	0.000	0.000
382	A	389	MET	0	-0.012	0.007	18.142	0.033	0.033	0.000	0.000	0.000
383	A	390	ASN	0	-0.034	-0.008	21.120	0.021	0.021	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)