FMO DATABASE

FMODB ID: 85LZY

Calculation Name: 3STO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3STO

Chain ID: A

ChEMBL ID:

UniProt ID: Q26502

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6335013.324716
FMO2-HF: Nuclear repulsion	6187406.207503
FMO2-HF: Total energy	-147607.117212
FMO2-MP2: Total energy	-148039.261885

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:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

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.
-5.683	1.101	2.56	-3.111	-6.234	-0.006

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.023

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	18	SER	0	0.030	-0.006	2.588	-4.553	-0.938	0.906	-2.110	-2.411	-0.004
4	A	19	HIS	0	0.115	0.056	5.201	-0.057	0.105	-0.001	-0.009	-0.152	0.000
5	A	20	LYS	1	0.855	0.933	2.639	-0.657	0.283	0.581	-0.272	-1.249	0.000
6	A	21	ALA	0	-0.005	0.003	2.323	-1.530	0.095	1.056	-0.740	-1.941	-0.002
7	A	22	PHE	0	-0.017	-0.014	3.629	0.344	0.555	0.020	0.033	-0.264	0.000
8	A	23	THR	0	-0.003	-0.020	6.017	0.263	0.263	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.004	0.007	4.523	-0.107	0.039	-0.001	-0.007	-0.139	0.000
10	A	25	ALA	0	-0.013	0.003	6.397	0.185	0.185	0.000	0.000	0.000	0.000
11	A	26	TYR	0	0.008	-0.021	8.467	0.124	0.124	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.001	-0.001	8.771	0.078	0.078	0.000	0.000	0.000	0.000
13	A	28	SER	0	-0.015	-0.008	9.436	0.073	0.073	0.000	0.000	0.000	0.000
14	A	29	THR	0	-0.045	-0.013	11.951	0.052	0.052	0.000	0.000	0.000	0.000
15	A	30	VAL	0	-0.010	-0.005	14.329	0.034	0.034	0.000	0.000	0.000	0.000
16	A	31	THR	0	-0.054	-0.044	14.340	0.035	0.035	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.024	-0.004	16.949	0.024	0.024	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.915	-0.948	18.632	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	34	PHE	0	0.032	0.016	20.171	0.006	0.006	0.000	0.000	0.000	0.000
20	A	35	GLY	0	-0.052	-0.026	22.500	0.008	0.008	0.000	0.000	0.000	0.000
21	A	36	GLY	0	-0.022	-0.018	23.411	0.009	0.009	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.905	-0.936	24.741	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	38	ASN	0	-0.045	-0.048	24.241	0.005	0.005	0.000	0.000	0.000	0.000
24	A	39	PHE	0	0.014	0.005	16.111	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.002	0.005	19.576	0.008	0.008	0.000	0.000	0.000	0.000
26	A	41	THR	0	0.010	0.024	14.673	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	42	CYS	0	0.010	0.014	15.375	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	43	PRO	0	0.026	0.012	10.848	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	44	LEU	0	0.035	0.002	10.137	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.059	0.043	13.341	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.024	0.002	14.288	0.008	0.008	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.014	-0.014	9.699	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	48	PHE	0	0.026	0.006	13.589	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.022	0.021	16.469	0.030	0.030	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.017	-0.014	14.334	0.015	0.015	0.000	0.000	0.000	0.000
36	A	51	GLY	0	0.005	-0.021	15.888	0.003	0.003	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.052	0.042	16.526	0.013	0.013	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.012	0.028	20.047	0.020	0.020	0.000	0.000	0.000	0.000
39	A	54	LEU	0	-0.024	-0.006	15.430	0.013	0.013	0.000	0.000	0.000	0.000
40	A	55	GLY	0	-0.021	-0.014	19.162	0.006	0.006	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.043	-0.049	19.761	0.026	0.026	0.000	0.000	0.000	0.000
42	A	57	GLY	0	-0.037	-0.022	22.478	0.023	0.023	0.000	0.000	0.000	0.000
43	A	58	GLY	0	0.035	0.012	24.156	0.014	0.014	0.000	0.000	0.000	0.000
44	A	59	ALA	0	-0.020	-0.010	21.026	0.013	0.013	0.000	0.000	0.000	0.000
45	A	60	GLN	0	-0.045	-0.035	22.294	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.055	0.026	23.515	0.000	0.000	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.797	0.849	21.069	0.180	0.180	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.058	0.041	20.067	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.044	0.023	19.293	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.066	-0.026	15.713	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	66	GLN	0	0.000	-0.002	15.377	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.038	0.039	14.346	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.047	0.019	12.950	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	69	LYS	1	0.870	0.943	10.439	0.425	0.425	0.000	0.000	0.000	0.000
55	A	70	THR	0	0.023	0.015	9.506	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	71	MET	0	-0.005	0.018	9.186	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.827	0.898	4.501	0.782	0.867	-0.001	-0.006	-0.078	0.000
58	A	73	LEU	0	-0.026	0.012	6.746	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.845	0.897	6.369	1.787	1.787	0.000	0.000	0.000	0.000
60	A	75	SER	0	0.011	0.007	10.546	0.138	0.138	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.017	0.003	11.948	0.082	0.082	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.034	-0.038	10.512	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	78	SER	0	-0.044	-0.041	11.822	0.030	0.030	0.000	0.000	0.000	0.000
64	A	79	SER	0	0.008	0.013	15.182	0.034	0.034	0.000	0.000	0.000	0.000
65	A	80	TRP	0	0.051	0.025	16.798	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.035	-0.022	17.152	0.064	0.064	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.041	0.028	19.053	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.035	0.004	20.679	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.889	-0.941	16.936	-0.352	-0.352	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.017	-0.015	15.757	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	86	GLN	0	-0.016	0.009	16.363	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	87	GLN	0	0.031	0.016	18.631	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.700	-0.821	10.767	-1.003	-1.003	0.000	0.000	0.000	0.000
74	A	89	MET	0	-0.046	0.002	13.521	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.944	0.970	15.068	0.248	0.248	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.001	-0.001	15.879	0.032	0.032	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.051	-0.016	9.472	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	93	TYR	0	-0.067	-0.065	13.398	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	94	GLN	0	0.041	0.015	15.344	0.054	0.054	0.000	0.000	0.000	0.000
80	A	95	GLU	-1	-0.925	-0.933	14.040	-0.261	-0.261	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.054	-0.047	10.007	0.029	0.029	0.000	0.000	0.000	0.000
82	A	97	ASN	0	0.022	-0.004	14.447	0.038	0.038	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.004	0.004	17.906	0.042	0.042	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.022	0.005	15.721	0.030	0.030	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.005	0.000	14.896	0.029	0.029	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.020	-0.007	18.500	0.030	0.030	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.058	-0.029	20.711	0.023	0.023	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.827	-0.879	20.260	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.866	0.919	23.353	0.102	0.102	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.044	-0.046	26.985	0.009	0.009	0.000	0.000	0.000	0.000
91	A	106	PHE	0	-0.017	0.010	29.122	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.025	-0.007	32.295	0.003	0.003	0.000	0.000	0.000	0.000
93	A	108	ASN	0	0.002	-0.023	34.432	0.006	0.006	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.801	-0.876	36.421	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.774	0.844	35.768	0.042	0.042	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.957	-0.963	32.050	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.777	-0.865	29.794	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	113	ASN	0	0.002	0.016	24.396	0.011	0.011	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.016	0.002	22.324	0.002	0.002	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.024	-0.015	19.023	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.820	0.886	22.356	0.108	0.108	0.000	0.000	0.000	0.000
102	A	117	ILE	0	-0.015	0.006	18.285	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	118	SER	0	0.031	0.004	21.779	0.006	0.006	0.000	0.000	0.000	0.000
104	A	119	THR	0	-0.052	-0.036	21.140	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.045	0.041	23.836	0.007	0.007	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.048	-0.044	24.819	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.040	0.010	27.748	0.011	0.011	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.019	-0.012	30.527	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-0.727	-0.839	32.915	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	125	LYS	1	0.862	0.908	36.387	0.092	0.092	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.077	-0.061	38.960	0.003	0.003	0.000	0.000	0.000	0.000
112	A	127	TYR	0	-0.047	-0.012	34.599	0.002	0.002	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.950	-0.969	37.302	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	129	VAL	0	0.003	-0.005	32.498	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.827	-0.888	31.856	-0.122	-0.122	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.860	0.893	33.184	0.103	0.103	0.000	0.000	0.000	0.000
117	A	132	ARG	1	0.833	0.888	30.069	0.143	0.143	0.000	0.000	0.000	0.000
118	A	133	PHE	0	0.050	0.035	25.607	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	134	ASN	0	0.008	-0.017	29.205	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.839	-0.885	31.475	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.034	-0.010	25.576	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	137	ILE	0	-0.011	-0.018	25.213	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.005	0.028	27.516	0.001	0.001	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.125	-0.082	28.262	0.008	0.008	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.904	-0.935	22.680	-0.261	-0.261	0.000	0.000	0.000	0.000
126	A	141	SER	0	-0.031	-0.022	24.146	0.013	0.013	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.788	-0.873	21.110	-0.178	-0.178	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.043	-0.019	24.066	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.845	-0.909	25.115	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.056	-0.026	28.570	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.879	0.926	30.430	0.109	0.109	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.011	0.002	33.361	0.003	0.003	0.000	0.000	0.000	0.000
133	A	148	VAL	0	0.002	-0.002	35.166	0.004	0.004	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.803	-0.879	37.478	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	150	PHE	0	-0.016	-0.032	32.802	0.002	0.002	0.000	0.000	0.000	0.000
136	A	151	SER	0	-0.069	-0.039	38.572	0.002	0.002	0.000	0.000	0.000	0.000
137	A	152	ASN	0	-0.007	0.005	42.082	0.004	0.004	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.915	0.927	37.245	0.081	0.081	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.026	-0.012	40.089	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	155	SER	0	-0.001	-0.007	41.252	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.006	0.021	37.211	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	157	THR	0	0.006	-0.009	36.449	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	158	VAL	0	-0.030	0.003	36.663	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.799	-0.879	36.489	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	160	ILE	0	-0.020	-0.005	31.367	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.072	-0.056	33.096	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	162	ASP	-1	-0.886	-0.940	34.460	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	163	TRP	0	-0.062	-0.040	25.973	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.003	-0.013	28.964	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.924	-0.967	30.827	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	166	GLN	0	-0.023	-0.011	32.057	0.006	0.006	0.000	0.000	0.000	0.000
152	A	167	GLN	0	0.010	0.022	27.727	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.069	-0.025	28.595	0.001	0.001	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.017	-0.018	29.607	0.002	0.002	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.046	0.047	32.581	0.006	0.006	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.095	-0.045	29.397	0.004	0.004	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.049	0.043	28.562	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	181	PRO	0	-0.004	-0.006	33.939	0.003	0.003	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.843	-0.923	36.997	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	183	ASP	-1	-0.941	-0.962	38.091	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.081	-0.037	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	185	ALA	0	-0.007	0.004	32.271	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	MET	0	-0.009	-0.023	26.640	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	187	ILE	0	-0.018	0.009	28.320	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.031	-0.006	22.439	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	189	VAL	0	0.031	0.014	25.171	0.001	0.001	0.000	0.000	0.000	0.000
167	A	190	ASN	0	-0.025	-0.011	19.525	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	191	VAL	0	0.050	0.011	22.646	0.010	0.010	0.000	0.000	0.000	0.000
169	A	192	PHE	0	0.017	0.005	17.145	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	193	TYR	0	0.038	0.020	21.423	0.014	0.014	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.037	0.018	19.928	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.808	0.877	23.000	0.085	0.085	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.766	-0.871	25.262	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	197	PHE	0	-0.038	-0.002	27.065	0.002	0.002	0.000	0.000	0.000	0.000
175	A	198	TRP	0	-0.043	-0.027	24.389	0.000	0.000	0.000	0.000	0.000	0.000
176	A	199	GLN	0	0.023	0.014	27.214	0.003	0.003	0.000	0.000	0.000	0.000
177	A	200	SER	0	-0.042	-0.014	29.060	0.001	0.001	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.009	0.005	31.232	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	PHE	0	-0.007	0.010	29.290	0.004	0.004	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.806	-0.916	34.479	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	204	PRO	0	0.027	0.007	38.145	0.001	0.001	0.000	0.000	0.000	0.000
182	A	205	HIS	1	0.834	0.927	39.367	0.009	0.009	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.000	0.003	38.745	0.001	0.001	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.055	-0.036	36.917	0.002	0.002	0.000	0.000	0.000	0.000
185	A	208	ARG	1	0.799	0.897	38.555	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.830	0.892	38.762	0.019	0.019	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.779	-0.863	36.508	0.004	0.004	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.882	-0.951	37.699	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	212	PHE	0	-0.048	-0.020	28.383	0.001	0.001	0.000	0.000	0.000	0.000
190	A	213	TYR	0	0.025	-0.023	32.048	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.015	-0.008	30.918	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.018	-0.047	31.102	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	216	PRO	0	-0.050	-0.018	33.519	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	ASP	-1	-0.826	-0.880	36.125	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.863	0.931	32.387	0.025	0.025	0.000	0.000	0.000	0.000
196	A	219	GLN	0	0.038	0.023	35.813	0.002	0.002	0.000	0.000	0.000	0.000
197	A	220	ILE	0	-0.012	0.002	33.540	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	221	THR	0	0.010	0.013	37.399	0.002	0.002	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.007	0.002	33.226	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.847	-0.910	35.914	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	224	MET	0	-0.027	-0.002	33.052	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	225	MET	0	-0.002	0.015	30.161	0.001	0.001	0.000	0.000	0.000	0.000
203	A	226	THR	0	-0.046	-0.041	33.672	0.003	0.003	0.000	0.000	0.000	0.000
204	A	227	GLN	0	0.025	0.010	31.292	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	228	GLU	-1	-0.847	-0.895	33.624	0.016	0.016	0.000	0.000	0.000	0.000
206	A	229	GLY	0	-0.013	-0.007	32.254	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	230	VAL	0	-0.034	-0.001	29.127	0.004	0.004	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.025	-0.009	25.709	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	232	LYS	1	0.859	0.927	21.322	-0.089	-0.089	0.000	0.000	0.000	0.000
210	A	233	TYR	0	0.004	-0.040	23.315	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	234	GLY	0	0.009	0.010	21.781	0.015	0.015	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.816	0.904	22.663	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	236	PHE	0	-0.031	-0.028	18.233	0.014	0.014	0.000	0.000	0.000	0.000
214	A	237	GLU	-1	-0.773	-0.887	21.724	0.075	0.075	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.943	-0.962	21.069	0.139	0.139	0.000	0.000	0.000	0.000
216	A	239	GLU	-1	-0.875	-0.914	16.862	0.180	0.180	0.000	0.000	0.000	0.000
217	A	240	GLY	0	0.038	0.022	20.138	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	241	PHE	0	-0.033	-0.023	16.297	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	242	GLU	-1	-0.831	-0.889	22.329	0.069	0.069	0.000	0.000	0.000	0.000
220	A	243	ILE	0	-0.061	-0.029	16.920	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	244	VAL	0	0.021	0.019	21.211	0.009	0.009	0.000	0.000	0.000	0.000
222	A	245	SER	0	-0.006	0.001	19.004	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.847	0.930	21.421	0.008	0.008	0.000	0.000	0.000	0.000
224	A	247	PRO	0	0.013	0.002	22.676	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.008	-0.008	21.427	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	249	ASN	0	-0.027	-0.021	24.788	0.013	0.013	0.000	0.000	0.000	0.000
227	A	250	ASN	0	-0.013	-0.006	22.854	0.010	0.010	0.000	0.000	0.000	0.000
228	A	251	THR	0	-0.022	-0.020	23.090	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	252	ARG	1	0.769	0.855	15.457	0.155	0.155	0.000	0.000	0.000	0.000
230	A	253	PHE	0	0.000	-0.005	16.938	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	254	THR	0	-0.025	-0.029	17.773	0.011	0.011	0.000	0.000	0.000	0.000
232	A	255	PHE	0	0.044	0.015	18.716	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	256	VAL	0	-0.038	-0.013	16.182	0.015	0.015	0.000	0.000	0.000	0.000
234	A	257	ILE	0	-0.014	0.001	19.047	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	258	VAL	0	0.012	-0.011	16.722	0.015	0.015	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.004	0.002	20.195	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.011	0.008	22.825	0.011	0.011	0.000	0.000	0.000	0.000
238	A	261	LEU	0	-0.004	0.006	24.347	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	262	GLU	-1	-0.845	-0.901	27.042	0.027	0.027	0.000	0.000	0.000	0.000
240	A	263	LYS	1	0.868	0.945	28.208	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	264	TRP	0	-0.052	-0.041	30.043	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	265	SER	0	-0.021	-0.016	25.254	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	266	LEU	0	0.041	0.008	21.251	0.002	0.002	0.000	0.000	0.000	0.000
244	A	267	ASN	0	-0.034	-0.011	21.566	0.003	0.003	0.000	0.000	0.000	0.000
245	A	268	GLY	0	0.012	0.007	18.319	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	269	ALA	0	-0.001	-0.006	16.575	0.000	0.000	0.000	0.000	0.000	0.000
247	A	270	THR	0	-0.006	-0.027	16.488	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	271	GLU	-1	-0.818	-0.892	13.324	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	272	LEU	0	-0.045	0.002	11.664	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.055	-0.016	11.644	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	274	ASN	0	-0.014	-0.022	12.137	-0.044	-0.044	0.000	0.000	0.000	0.000
252	A	275	GLY	0	0.011	0.001	8.134	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	276	ASN	0	-0.055	-0.028	7.408	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	277	LYS	1	0.896	0.974	9.199	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	278	VAL	0	0.035	0.008	5.686	-0.093	-0.093	0.000	0.000	0.000	0.000
256	A	279	LEU	0	0.058	0.027	8.197	0.062	0.062	0.000	0.000	0.000	0.000
257	A	280	SER	0	0.009	0.006	8.203	0.021	0.021	0.000	0.000	0.000	0.000
258	A	281	GLU	-1	-0.926	-0.964	8.901	0.798	0.798	0.000	0.000	0.000	0.000
259	A	282	TYR	0	-0.034	-0.060	11.771	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	283	VAL	0	-0.009	-0.018	13.722	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.793	0.910	12.186	-0.555	-0.555	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.018	-0.018	15.941	0.013	0.013	0.000	0.000	0.000	0.000
263	A	286	LEU	0	-0.036	0.014	18.358	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	287	LYS	1	0.827	0.895	20.742	-0.077	-0.077	0.000	0.000	0.000	0.000
265	A	288	GLU	-1	-0.835	-0.912	24.299	0.061	0.061	0.000	0.000	0.000	0.000
266	A	289	THR	0	-0.063	-0.025	26.915	0.006	0.006	0.000	0.000	0.000	0.000
267	A	290	THR	0	-0.036	-0.022	29.376	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	291	VAL	0	-0.013	-0.024	27.868	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	SER	0	-0.055	-0.032	31.324	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	293	LEU	0	0.020	0.008	27.691	0.001	0.001	0.000	0.000	0.000	0.000
271	A	294	ARG	1	0.830	0.894	31.036	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.035	0.011	26.457	0.001	0.001	0.000	0.000	0.000	0.000
273	A	296	PRO	0	0.035	0.014	29.050	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	297	LYS	1	0.799	0.900	29.951	0.024	0.024	0.000	0.000	0.000	0.000
275	A	298	PHE	0	-0.005	-0.011	24.660	0.000	0.000	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.038	-0.039	28.552	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	300	LEU	0	-0.022	0.014	23.739	0.002	0.002	0.000	0.000	0.000	0.000
278	A	301	LYS	1	0.917	0.948	26.454	0.072	0.072	0.000	0.000	0.000	0.000
279	A	302	ASN	0	-0.014	-0.010	21.576	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	303	THR	0	0.058	0.028	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.043	-0.014	19.147	0.004	0.004	0.000	0.000	0.000	0.000
282	A	305	ASP	-1	-0.787	-0.896	23.017	-0.178	-0.178	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.015	-0.027	17.764	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	307	VAL	0	-0.007	0.001	19.463	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	308	PRO	0	0.007	0.004	20.728	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	309	THR	0	0.036	0.015	15.209	0.000	0.000	0.000	0.000	0.000	0.000
287	A	310	LEU	0	0.007	-0.003	15.209	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	311	LYS	1	0.902	0.968	16.972	0.161	0.161	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.025	-0.008	16.370	0.003	0.003	0.000	0.000	0.000	0.000
290	A	313	ILE	0	-0.081	-0.023	11.509	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	314	GLY	0	-0.014	-0.009	13.294	-0.063	-0.063	0.000	0.000	0.000	0.000
292	A	315	VAL	0	-0.064	-0.032	15.267	0.005	0.005	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.031	-0.007	17.691	0.026	0.026	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.744	-0.863	21.200	-0.191	-0.191	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.031	0.015	19.934	0.011	0.011	0.000	0.000	0.000	0.000
296	A	319	PHE	0	-0.035	-0.019	20.037	0.012	0.012	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.846	-0.907	25.312	-0.130	-0.130	0.000	0.000	0.000	0.000
298	A	321	PRO	0	0.026	0.006	27.860	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	322	VAL	0	-0.041	-0.014	30.706	0.003	0.003	0.000	0.000	0.000	0.000
300	A	323	LYS	1	0.795	0.887	25.779	0.149	0.149	0.000	0.000	0.000	0.000
301	A	324	SER	0	-0.058	-0.024	26.025	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	325	ASP	-1	-0.821	-0.902	25.453	-0.171	-0.171	0.000	0.000	0.000	0.000
303	A	326	LEU	0	0.006	-0.005	24.370	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	327	SER	0	-0.008	-0.013	27.432	0.007	0.007	0.000	0.000	0.000	0.000
305	A	328	GLY	0	-0.050	-0.017	27.387	0.008	0.008	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.062	-0.027	25.910	0.001	0.001	0.000	0.000	0.000	0.000
307	A	330	THR	0	-0.024	-0.023	29.834	0.011	0.011	0.000	0.000	0.000	0.000
308	A	331	PRO	0	0.006	0.023	32.731	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	332	ASN	0	-0.035	-0.013	35.297	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	PRO	0	0.055	0.032	33.516	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	334	ASN	0	-0.017	-0.033	32.883	0.005	0.005	0.000	0.000	0.000	0.000
312	A	335	LEU	0	0.026	0.040	29.712	0.000	0.000	0.000	0.000	0.000	0.000
313	A	336	TYR	0	-0.012	0.004	27.880	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.012	-0.003	24.412	0.004	0.004	0.000	0.000	0.000	0.000
315	A	338	ASN	0	0.014	0.014	27.117	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	GLU	-1	-0.882	-0.958	26.617	-0.127	-0.127	0.000	0.000	0.000	0.000
317	A	340	PHE	0	0.017	-0.006	18.319	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	341	ILE	0	0.001	0.004	23.053	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	342	GLN	0	0.020	0.018	17.296	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	343	THR	0	-0.051	-0.007	22.239	0.015	0.015	0.000	0.000	0.000	0.000
321	A	344	ASN	0	-0.052	-0.037	20.180	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	345	VAL	0	-0.004	-0.026	23.577	0.012	0.012	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.004	0.013	21.654	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	347	LYS	1	0.862	0.926	24.904	0.065	0.065	0.000	0.000	0.000	0.000
325	A	348	LEU	0	0.027	0.022	24.558	0.000	0.000	0.000	0.000	0.000	0.000
326	A	349	ASN	0	-0.055	-0.042	28.522	0.004	0.004	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.682	-0.840	30.975	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	351	SER	0	-0.007	-0.009	32.973	0.004	0.004	0.000	0.000	0.000	0.000
329	A	352	GLY	0	0.032	-0.010	28.777	0.002	0.002	0.000	0.000	0.000	0.000
330	A	353	ILE	0	-0.013	0.008	23.026	0.001	0.001	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.799	-0.912	24.537	-0.092	-0.092	0.000	0.000	0.000	0.000
332	A	355	ALA	0	-0.001	0.031	28.549	0.000	0.000	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.003	-0.036	31.183	0.000	0.000	0.000	0.000	0.000	0.000
334	A	357	THR	0	0.020	0.042	34.999	0.002	0.002	0.000	0.000	0.000	0.000
335	A	365	PRO	0	-0.029	-0.040	42.554	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	366	PHE	0	0.004	0.009	41.772	0.000	0.000	0.000	0.000	0.000	0.000
337	A	367	SER	0	0.002	-0.011	38.240	0.001	0.001	0.000	0.000	0.000	0.000
338	A	368	ALA	0	-0.046	-0.025	40.769	0.001	0.001	0.000	0.000	0.000	0.000
339	A	369	ILE	0	-0.048	-0.030	36.088	0.002	0.002	0.000	0.000	0.000	0.000
340	A	370	ILE	0	0.017	0.010	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	371	PRO	0	-0.030	-0.018	34.170	0.003	0.003	0.000	0.000	0.000	0.000
342	A	372	GLU	-1	-0.783	-0.867	31.963	0.065	0.065	0.000	0.000	0.000	0.000
343	A	373	VAL	0	0.001	0.010	28.467	0.002	0.002	0.000	0.000	0.000	0.000
344	A	374	ASP	-1	-0.766	-0.865	31.975	0.023	0.023	0.000	0.000	0.000	0.000
345	A	375	PHE	0	0.008	-0.012	23.541	0.002	0.002	0.000	0.000	0.000	0.000
346	A	376	HIS	0	-0.095	-0.059	29.500	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	377	VAL	0	0.011	0.015	26.721	0.000	0.000	0.000	0.000	0.000	0.000
348	A	378	THR	0	0.030	0.000	29.194	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	379	HIS	0	-0.001	0.009	27.495	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	380	PRO	0	-0.037	-0.015	25.895	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	381	PHE	0	-0.010	0.003	22.709	0.006	0.006	0.000	0.000	0.000	0.000
352	A	382	ILE	0	-0.003	0.006	16.525	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	383	CYS	0	-0.063	-0.018	18.929	0.012	0.012	0.000	0.000	0.000	0.000
354	A	384	PHE	0	0.031	-0.004	13.083	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	385	ILE	0	0.012	0.036	16.695	0.020	0.020	0.000	0.000	0.000	0.000
356	A	386	TYR	0	0.000	-0.020	10.818	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	387	ASP	-1	-0.702	-0.843	13.022	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	388	GLN	0	-0.063	-0.047	13.112	0.037	0.037	0.000	0.000	0.000	0.000
359	A	389	GLN	0	0.005	0.018	14.019	0.051	0.051	0.000	0.000	0.000	0.000
360	A	390	LEU	0	-0.055	-0.030	10.261	0.016	0.016	0.000	0.000	0.000	0.000
361	A	391	THR	0	-0.002	0.012	8.878	0.047	0.047	0.000	0.000	0.000	0.000
362	A	392	MET	0	-0.052	-0.022	7.543	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	393	PRO	0	0.002	0.007	8.798	0.024	0.024	0.000	0.000	0.000	0.000
364	A	394	ILE	0	-0.001	0.002	11.259	-0.070	-0.070	0.000	0.000	0.000	0.000
365	A	395	MET	0	-0.034	-0.003	13.777	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	396	ALA	0	0.016	0.001	13.376	0.018	0.018	0.000	0.000	0.000	0.000
367	A	397	ALA	0	0.062	0.008	15.527	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	398	LYS	1	0.817	0.909	18.845	0.081	0.081	0.000	0.000	0.000	0.000
369	A	399	VAL	0	-0.006	-0.005	20.841	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	400	MET	0	0.052	0.028	24.471	0.006	0.006	0.000	0.000	0.000	0.000
371	A	401	ASN	0	0.002	-0.013	26.964	0.009	0.009	0.000	0.000	0.000	0.000
372	A	402	PRO	0	0.018	0.034	29.045	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	403	VAL	0	0.021	0.015	30.325	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:16:ILE)