FMO DATABASE

FMODB ID: N94MQ

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	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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6341250.577501
FMO2-HF: Nuclear repulsion	6193642.599837
FMO2-HF: Total energy	-147607.977664
FMO2-MP2: Total energy	-148040.153066

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.
-4.819	1.472	3.737	-2.999	-7.031	-0.009

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 : 0.042 / q_NPA : 0.026

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	0.020	0.005	2.709	-3.423	-0.196	0.590	-1.808	-2.009	-0.004
4	A	19	HIS	0	0.119	0.054	5.249	-0.063	0.086	-0.001	-0.008	-0.140	0.000
5	A	20	LYS	1	0.840	0.932	2.607	-0.895	0.012	1.009	-0.388	-1.528	0.000
6	A	21	ALA	0	0.010	0.004	2.299	-1.875	-0.128	2.084	-1.069	-2.763	-0.005
7	A	22	PHE	0	-0.018	-0.012	3.385	0.474	0.473	0.057	0.289	-0.345	0.000
8	A	23	THR	0	0.013	-0.013	5.802	0.223	0.223	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.022	-0.008	4.298	-0.155	0.024	-0.001	-0.012	-0.167	0.000
10	A	25	ALA	0	0.015	0.027	6.051	0.163	0.163	0.000	0.000	0.000	0.000
11	A	26	TYR	0	0.013	-0.008	8.267	0.103	0.103	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.002	0.002	8.510	0.066	0.066	0.000	0.000	0.000	0.000
13	A	28	SER	0	-0.026	-0.022	9.251	0.070	0.070	0.000	0.000	0.000	0.000
14	A	29	THR	0	-0.041	-0.014	11.612	0.049	0.049	0.000	0.000	0.000	0.000
15	A	30	VAL	0	-0.030	-0.025	13.835	0.032	0.032	0.000	0.000	0.000	0.000
16	A	31	THR	0	-0.069	-0.060	13.967	0.031	0.031	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.039	0.002	16.521	0.021	0.021	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.884	-0.946	18.430	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	34	PHE	0	-0.005	0.014	19.827	0.010	0.010	0.000	0.000	0.000	0.000
20	A	35	GLY	0	0.019	0.010	22.239	0.007	0.007	0.000	0.000	0.000	0.000
21	A	36	GLY	0	-0.031	-0.028	23.129	0.008	0.008	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.885	-0.936	24.102	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	38	ASN	0	-0.031	-0.026	24.202	0.008	0.008	0.000	0.000	0.000	0.000
24	A	39	PHE	0	0.009	-0.004	15.993	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	40	LEU	0	0.007	0.003	19.271	0.009	0.009	0.000	0.000	0.000	0.000
26	A	41	THR	0	0.007	0.021	14.498	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	42	CYS	0	0.011	0.029	15.054	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	43	PRO	0	0.036	0.008	10.426	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	44	LEU	0	0.039	0.006	10.072	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.056	0.025	12.979	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.018	0.008	13.888	0.006	0.006	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.017	-0.008	9.374	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	48	PHE	0	0.010	-0.007	13.214	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.019	0.011	16.245	0.020	0.020	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.031	-0.015	13.855	0.015	0.015	0.000	0.000	0.000	0.000
36	A	51	GLY	0	0.005	-0.017	15.521	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.037	0.024	16.184	0.009	0.009	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.040	0.037	19.708	0.020	0.020	0.000	0.000	0.000	0.000
39	A	54	LEU	0	-0.022	0.002	15.585	0.013	0.013	0.000	0.000	0.000	0.000
40	A	55	GLY	0	-0.014	-0.013	18.686	0.011	0.011	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.028	-0.035	19.462	0.022	0.022	0.000	0.000	0.000	0.000
42	A	57	GLY	0	-0.017	-0.020	22.333	0.020	0.020	0.000	0.000	0.000	0.000
43	A	58	GLY	0	0.021	0.013	23.945	0.014	0.014	0.000	0.000	0.000	0.000
44	A	59	ALA	0	-0.014	-0.012	21.152	0.014	0.014	0.000	0.000	0.000	0.000
45	A	60	GLN	0	-0.054	-0.038	22.176	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.076	0.042	23.220	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.798	0.845	20.899	0.172	0.172	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.041	0.042	20.276	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.043	0.012	19.255	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.070	-0.038	15.247	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	66	GLN	0	-0.001	-0.003	15.440	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.040	0.045	14.605	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.039	0.004	13.052	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	69	LYS	1	0.852	0.938	10.879	0.375	0.375	0.000	0.000	0.000	0.000
55	A	70	THR	0	0.034	0.005	9.903	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	71	MET	0	-0.012	0.016	9.270	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.833	0.906	4.798	0.763	0.846	-0.001	-0.003	-0.079	0.000
58	A	73	LEU	0	-0.028	0.022	7.165	-0.302	-0.302	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.829	0.889	6.467	1.759	1.759	0.000	0.000	0.000	0.000
60	A	75	SER	0	0.033	0.010	10.700	0.121	0.121	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.037	-0.016	11.550	0.082	0.082	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.048	-0.047	10.935	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	78	SER	0	-0.026	-0.031	12.038	0.026	0.026	0.000	0.000	0.000	0.000
64	A	79	SER	0	0.026	0.021	15.549	0.038	0.038	0.000	0.000	0.000	0.000
65	A	80	TRP	0	0.034	0.019	16.807	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.032	-0.017	17.011	0.057	0.057	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.034	0.020	19.060	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.040	0.011	20.114	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.896	-0.940	16.850	-0.340	-0.340	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.026	-0.018	15.562	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	86	GLN	0	-0.003	0.004	16.292	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	87	GLN	0	0.043	0.028	18.569	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.723	-0.831	10.576	-0.980	-0.980	0.000	0.000	0.000	0.000
74	A	89	MET	0	-0.037	0.016	13.261	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.913	0.952	15.061	0.231	0.231	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.002	0.004	15.598	0.036	0.036	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.062	-0.030	9.057	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	93	TYR	0	-0.069	-0.063	13.032	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	94	GLN	0	0.033	0.006	15.116	0.050	0.050	0.000	0.000	0.000	0.000
80	A	95	GLU	-1	-0.876	-0.918	14.272	-0.239	-0.239	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.051	-0.034	9.866	0.021	0.021	0.000	0.000	0.000	0.000
82	A	97	ASN	0	0.015	-0.009	14.136	0.037	0.037	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.033	-0.007	17.713	0.042	0.042	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.019	0.011	15.382	0.036	0.036	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.004	-0.001	14.949	0.027	0.027	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.011	-0.010	18.507	0.025	0.025	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.051	-0.044	20.529	0.021	0.021	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.840	-0.883	19.977	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.861	0.919	23.080	0.091	0.091	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.032	-0.042	26.578	0.009	0.009	0.000	0.000	0.000	0.000
91	A	106	PHE	0	-0.002	0.002	28.911	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.015	0.000	32.041	0.004	0.004	0.000	0.000	0.000	0.000
93	A	108	ASN	0	-0.014	-0.032	34.063	0.005	0.005	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.814	-0.877	36.261	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.767	0.857	35.938	0.035	0.035	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.920	-0.953	31.417	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.792	-0.859	29.816	-0.078	-0.078	0.000	0.000	0.000	0.000
98	A	113	ASN	0	-0.007	-0.003	24.131	0.011	0.011	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.021	0.011	21.996	0.003	0.003	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.023	-0.015	18.719	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.834	0.905	22.101	0.093	0.093	0.000	0.000	0.000	0.000
102	A	117	ILE	0	-0.003	0.005	18.192	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	118	SER	0	0.006	0.003	21.750	0.016	0.016	0.000	0.000	0.000	0.000
104	A	119	THR	0	-0.036	-0.027	20.832	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.045	0.040	23.434	0.004	0.004	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.032	-0.038	24.313	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.028	0.019	27.484	0.008	0.008	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.019	-0.021	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-0.730	-0.836	32.662	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	125	LYS	1	0.860	0.908	36.112	0.085	0.085	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.066	-0.058	38.707	0.003	0.003	0.000	0.000	0.000	0.000
112	A	127	TYR	0	-0.079	-0.026	34.856	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.916	-0.950	37.314	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	129	VAL	0	-0.022	-0.010	32.469	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.829	-0.903	32.024	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.838	0.893	32.671	0.097	0.097	0.000	0.000	0.000	0.000
117	A	132	ARG	1	0.814	0.889	29.840	0.136	0.136	0.000	0.000	0.000	0.000
118	A	133	PHE	0	0.064	0.034	25.048	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	134	ASN	0	0.003	-0.013	28.851	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.828	-0.884	30.997	-0.110	-0.110	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.061	-0.025	25.486	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	137	ILE	0	-0.010	-0.007	24.646	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.003	0.007	27.061	0.001	0.001	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.123	-0.064	28.172	0.011	0.011	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.869	-0.921	22.311	-0.252	-0.252	0.000	0.000	0.000	0.000
126	A	141	SER	0	-0.016	-0.019	23.622	0.010	0.010	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.769	-0.856	20.833	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.027	-0.014	23.853	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.843	-0.920	25.044	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.041	-0.018	28.485	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.856	0.926	30.136	0.100	0.100	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.025	0.007	32.973	0.003	0.003	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.007	-0.004	35.093	0.004	0.004	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.821	-0.878	37.200	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	150	PHE	0	0.041	-0.013	32.523	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	SER	0	-0.059	-0.030	38.366	0.003	0.003	0.000	0.000	0.000	0.000
137	A	152	ASN	0	-0.008	-0.003	41.818	0.004	0.004	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.911	0.933	36.804	0.073	0.073	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.041	-0.028	39.487	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	155	SER	0	-0.029	-0.004	41.088	0.002	0.002	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.032	0.015	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	157	THR	0	-0.014	-0.006	35.761	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	158	VAL	0	0.004	0.019	36.006	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.818	-0.906	36.264	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	160	ILE	0	-0.020	-0.002	30.716	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.067	-0.056	32.331	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	162	ASP	-1	-0.868	-0.931	33.738	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	163	TRP	0	-0.060	-0.033	25.716	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.022	0.001	28.434	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.928	-0.942	30.183	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	166	GLN	0	-0.009	-0.013	31.404	0.006	0.006	0.000	0.000	0.000	0.000
152	A	167	GLN	0	0.009	0.015	27.116	0.004	0.004	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.074	-0.053	27.894	0.002	0.002	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.052	-0.024	28.872	0.003	0.003	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.049	0.044	31.996	0.006	0.006	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.108	-0.056	28.915	0.005	0.005	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.028	0.031	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	181	PRO	0	0.000	-0.001	33.443	0.003	0.003	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.883	-0.937	36.410	-0.069	-0.069	0.000	0.000	0.000	0.000
160	A	183	ASP	-1	-0.948	-0.976	37.277	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.071	-0.031	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.003	0.010	32.445	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	MET	0	-0.022	-0.028	27.161	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	187	ILE	0	-0.022	0.008	27.644	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.048	-0.012	21.822	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	189	VAL	0	0.022	0.008	24.675	0.001	0.001	0.000	0.000	0.000	0.000
167	A	190	ASN	0	-0.026	-0.010	19.163	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	191	VAL	0	0.032	0.004	22.271	0.012	0.012	0.000	0.000	0.000	0.000
169	A	192	PHE	0	-0.013	-0.017	17.142	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	193	TYR	0	0.039	0.028	21.174	0.014	0.014	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.028	0.011	19.871	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.818	0.862	22.761	0.073	0.073	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.751	-0.847	25.191	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	197	PHE	0	-0.029	-0.009	26.921	0.002	0.002	0.000	0.000	0.000	0.000
175	A	198	TRP	0	-0.037	-0.026	24.239	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	GLN	0	-0.016	-0.007	27.141	0.002	0.002	0.000	0.000	0.000	0.000
177	A	200	SER	0	-0.015	-0.004	28.971	0.000	0.000	0.000	0.000	0.000	0.000
178	A	201	PRO	0	-0.001	-0.004	31.079	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	PHE	0	0.012	0.018	29.393	0.004	0.004	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.808	-0.918	34.488	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	204	PRO	0	0.002	-0.004	38.038	0.001	0.001	0.000	0.000	0.000	0.000
182	A	205	HIS	1	0.804	0.902	39.548	0.002	0.002	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.014	-0.002	38.749	0.001	0.001	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.042	-0.027	36.621	0.002	0.002	0.000	0.000	0.000	0.000
185	A	208	ARG	1	0.771	0.898	38.324	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.806	0.882	38.618	0.011	0.011	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.776	-0.865	36.527	0.013	0.013	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.863	-0.933	37.541	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	212	PHE	0	-0.029	-0.007	28.200	0.002	0.002	0.000	0.000	0.000	0.000
190	A	213	TYR	0	0.053	0.010	32.242	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.016	-0.008	30.742	0.000	0.000	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.021	-0.051	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	216	PRO	0	-0.056	-0.036	33.347	0.000	0.000	0.000	0.000	0.000	0.000
194	A	217	ASP	-1	-0.828	-0.865	35.863	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.863	0.927	32.041	0.014	0.014	0.000	0.000	0.000	0.000
196	A	219	GLN	0	0.027	0.021	35.572	0.003	0.003	0.000	0.000	0.000	0.000
197	A	220	ILE	0	-0.020	-0.005	33.184	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	221	THR	0	-0.003	-0.006	36.689	0.002	0.002	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.024	-0.010	33.423	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.814	-0.900	36.116	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	224	MET	0	-0.014	0.014	32.932	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	225	MET	0	0.007	0.018	30.012	0.000	0.000	0.000	0.000	0.000	0.000
203	A	226	THR	0	-0.079	-0.053	33.516	0.003	0.003	0.000	0.000	0.000	0.000
204	A	227	GLN	0	0.021	0.006	31.496	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	228	GLU	-1	-0.808	-0.867	34.070	0.023	0.023	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.000	-0.001	32.831	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	230	VAL	0	-0.040	-0.015	29.287	0.003	0.003	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.025	-0.005	25.906	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	232	LYS	1	0.881	0.942	21.079	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	233	TYR	0	-0.010	-0.045	23.304	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	234	GLY	0	0.012	0.007	21.843	0.015	0.015	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.779	0.883	22.816	-0.096	-0.096	0.000	0.000	0.000	0.000
213	A	236	PHE	0	-0.004	-0.004	18.069	0.014	0.014	0.000	0.000	0.000	0.000
214	A	237	GLU	-1	-0.794	-0.899	21.693	0.087	0.087	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.943	-0.963	21.222	0.148	0.148	0.000	0.000	0.000	0.000
216	A	239	GLU	-1	-0.866	-0.916	16.972	0.199	0.199	0.000	0.000	0.000	0.000
217	A	240	GLY	0	0.043	0.028	20.154	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	241	PHE	0	-0.040	-0.033	16.560	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	242	GLU	-1	-0.772	-0.868	22.451	0.086	0.086	0.000	0.000	0.000	0.000
220	A	243	ILE	0	-0.046	-0.019	17.230	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	244	VAL	0	0.021	0.019	21.483	0.007	0.007	0.000	0.000	0.000	0.000
222	A	245	SER	0	0.010	0.008	19.455	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.848	0.941	21.369	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	247	PRO	0	0.017	-0.003	22.785	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.004	0.000	21.419	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	249	ASN	0	-0.041	-0.031	24.873	0.011	0.011	0.000	0.000	0.000	0.000
227	A	250	ASN	0	-0.031	-0.023	22.699	0.010	0.010	0.000	0.000	0.000	0.000
228	A	251	THR	0	-0.002	-0.006	22.778	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	252	ARG	1	0.757	0.849	15.407	0.130	0.130	0.000	0.000	0.000	0.000
230	A	253	PHE	0	-0.010	-0.013	16.909	0.003	0.003	0.000	0.000	0.000	0.000
231	A	254	THR	0	-0.017	-0.024	17.941	0.008	0.008	0.000	0.000	0.000	0.000
232	A	255	PHE	0	0.047	0.018	18.634	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	256	VAL	0	-0.044	-0.016	16.153	0.014	0.014	0.000	0.000	0.000	0.000
234	A	257	ILE	0	-0.017	-0.009	18.931	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	258	VAL	0	0.009	-0.008	16.781	0.015	0.015	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.008	0.010	20.261	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.017	0.011	23.021	0.012	0.012	0.000	0.000	0.000	0.000
238	A	261	LEU	0	-0.017	0.013	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	262	GLU	-1	-0.822	-0.892	27.324	0.038	0.038	0.000	0.000	0.000	0.000
240	A	263	LYS	1	0.846	0.937	28.426	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	264	TRP	0	-0.058	-0.059	29.442	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	265	SER	0	-0.004	-0.001	25.194	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	266	LEU	0	0.031	0.007	20.952	0.001	0.001	0.000	0.000	0.000	0.000
244	A	267	ASN	0	-0.058	-0.034	21.156	0.004	0.004	0.000	0.000	0.000	0.000
245	A	268	GLY	0	0.011	0.017	18.351	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	269	ALA	0	0.049	0.012	16.524	0.010	0.010	0.000	0.000	0.000	0.000
247	A	270	THR	0	0.011	-0.029	16.093	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	271	GLU	-1	-0.812	-0.878	12.794	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	272	LEU	0	-0.058	-0.005	11.386	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.060	-0.020	11.627	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	274	ASN	0	-0.001	-0.013	11.734	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	275	GLY	0	0.022	0.002	7.771	-0.081	-0.081	0.000	0.000	0.000	0.000
253	A	276	ASN	0	-0.052	-0.026	7.331	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	277	LYS	1	0.827	0.941	9.495	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	278	VAL	0	0.056	0.015	5.491	-0.091	-0.091	0.000	0.000	0.000	0.000
256	A	279	LEU	0	0.045	0.025	8.118	0.055	0.055	0.000	0.000	0.000	0.000
257	A	280	SER	0	0.010	-0.001	8.007	0.013	0.013	0.000	0.000	0.000	0.000
258	A	281	GLU	-1	-0.925	-0.962	9.183	0.863	0.863	0.000	0.000	0.000	0.000
259	A	282	TYR	0	-0.039	-0.060	11.918	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	283	VAL	0	0.000	-0.010	13.958	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.800	0.908	12.538	-0.612	-0.612	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.021	-0.012	15.867	0.010	0.010	0.000	0.000	0.000	0.000
263	A	286	LEU	0	-0.037	0.013	18.327	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	287	LYS	1	0.802	0.869	20.841	-0.089	-0.089	0.000	0.000	0.000	0.000
265	A	288	GLU	-1	-0.842	-0.911	24.383	0.077	0.077	0.000	0.000	0.000	0.000
266	A	289	THR	0	-0.060	-0.027	26.909	0.004	0.004	0.000	0.000	0.000	0.000
267	A	290	THR	0	-0.031	-0.025	29.344	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	291	VAL	0	0.003	-0.015	27.973	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	SER	0	-0.058	-0.036	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	293	LEU	0	0.013	0.003	27.914	0.002	0.002	0.000	0.000	0.000	0.000
271	A	294	ARG	1	0.846	0.902	31.057	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.039	0.012	26.446	0.002	0.002	0.000	0.000	0.000	0.000
273	A	296	PRO	0	0.021	0.010	29.223	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	297	LYS	1	0.803	0.896	29.783	0.015	0.015	0.000	0.000	0.000	0.000
275	A	298	PHE	0	-0.013	-0.014	24.338	0.000	0.000	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.039	-0.048	28.629	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	300	LEU	0	0.002	0.035	23.291	0.000	0.000	0.000	0.000	0.000	0.000
278	A	301	LYS	1	0.902	0.929	26.201	0.062	0.062	0.000	0.000	0.000	0.000
279	A	302	ASN	0	-0.028	-0.012	21.219	0.001	0.001	0.000	0.000	0.000	0.000
280	A	303	THR	0	0.035	0.026	24.699	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.026	0.000	19.005	0.006	0.006	0.000	0.000	0.000	0.000
282	A	305	ASP	-1	-0.778	-0.897	22.420	-0.165	-0.165	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.046	-0.023	17.309	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	307	VAL	0	0.005	0.007	19.285	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	308	PRO	0	-0.011	-0.008	20.700	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	309	THR	0	0.034	0.015	15.094	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	310	LEU	0	0.002	-0.004	14.946	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	311	LYS	1	0.855	0.937	16.567	0.144	0.144	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.041	-0.011	16.108	0.011	0.011	0.000	0.000	0.000	0.000
290	A	313	ILE	0	-0.058	-0.018	11.160	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	314	GLY	0	-0.024	-0.006	12.718	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	315	VAL	0	-0.071	-0.036	15.293	0.004	0.004	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.033	0.001	17.915	0.020	0.020	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.730	-0.853	21.517	-0.179	-0.179	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.010	0.005	19.952	0.010	0.010	0.000	0.000	0.000	0.000
296	A	319	PHE	0	0.009	0.013	19.660	0.007	0.007	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.794	-0.892	25.279	-0.121	-0.121	0.000	0.000	0.000	0.000
298	A	321	PRO	0	0.036	0.013	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	322	VAL	0	-0.044	-0.011	30.585	0.003	0.003	0.000	0.000	0.000	0.000
300	A	323	LYS	1	0.767	0.869	26.112	0.134	0.134	0.000	0.000	0.000	0.000
301	A	324	SER	0	-0.049	-0.027	25.897	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	325	ASP	-1	-0.825	-0.898	25.218	-0.166	-0.166	0.000	0.000	0.000	0.000
303	A	326	LEU	0	0.021	0.000	24.375	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	327	SER	0	-0.011	-0.018	27.280	0.007	0.007	0.000	0.000	0.000	0.000
305	A	328	GLY	0	-0.035	-0.012	27.304	0.007	0.007	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.037	-0.020	25.821	0.003	0.003	0.000	0.000	0.000	0.000
307	A	330	THR	0	-0.007	-0.014	29.842	0.010	0.010	0.000	0.000	0.000	0.000
308	A	331	PRO	0	0.002	0.016	32.603	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	332	ASN	0	-0.041	-0.024	35.236	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	PRO	0	0.036	0.011	33.820	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	334	ASN	0	-0.019	-0.030	32.952	0.004	0.004	0.000	0.000	0.000	0.000
312	A	335	LEU	0	0.025	0.045	29.811	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	336	TYR	0	-0.014	0.005	27.882	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.010	0.004	24.129	0.005	0.005	0.000	0.000	0.000	0.000
315	A	338	ASN	0	0.024	0.016	26.843	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	339	GLU	-1	-0.862	-0.942	26.487	-0.113	-0.113	0.000	0.000	0.000	0.000
317	A	340	PHE	0	0.003	-0.018	18.013	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	341	ILE	0	0.026	0.009	22.423	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	342	GLN	0	0.020	0.023	16.866	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	343	THR	0	-0.059	-0.042	21.797	0.015	0.015	0.000	0.000	0.000	0.000
321	A	344	ASN	0	-0.027	-0.024	19.893	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	345	VAL	0	-0.012	-0.020	23.258	0.010	0.010	0.000	0.000	0.000	0.000
323	A	346	LEU	0	0.007	0.008	21.255	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	347	LYS	1	0.797	0.884	24.618	0.054	0.054	0.000	0.000	0.000	0.000
325	A	348	LEU	0	0.022	0.024	24.234	0.001	0.001	0.000	0.000	0.000	0.000
326	A	349	ASN	0	-0.069	-0.058	28.286	0.004	0.004	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.674	-0.822	30.867	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	351	SER	0	0.010	-0.005	32.844	0.004	0.004	0.000	0.000	0.000	0.000
329	A	352	GLY	0	0.013	-0.009	28.601	0.001	0.001	0.000	0.000	0.000	0.000
330	A	353	ILE	0	0.005	0.026	22.864	0.002	0.002	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.754	-0.887	24.127	-0.075	-0.075	0.000	0.000	0.000	0.000
332	A	355	ALA	0	-0.006	0.021	28.098	0.000	0.000	0.000	0.000	0.000	0.000
333	A	356	THR	0	0.017	-0.008	30.826	0.000	0.000	0.000	0.000	0.000	0.000
334	A	357	THR	0	0.015	0.043	34.612	0.002	0.002	0.000	0.000	0.000	0.000
335	A	365	PRO	0	-0.029	-0.032	42.244	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	366	PHE	0	0.018	0.019	41.382	0.000	0.000	0.000	0.000	0.000	0.000
337	A	367	SER	0	-0.025	-0.032	38.273	0.000	0.000	0.000	0.000	0.000	0.000
338	A	368	ALA	0	-0.039	-0.025	40.780	0.000	0.000	0.000	0.000	0.000	0.000
339	A	369	ILE	0	-0.049	-0.024	35.997	0.002	0.002	0.000	0.000	0.000	0.000
340	A	370	ILE	0	0.026	0.018	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	371	PRO	0	-0.043	-0.028	34.243	0.002	0.002	0.000	0.000	0.000	0.000
342	A	372	GLU	-1	-0.790	-0.864	32.026	0.075	0.075	0.000	0.000	0.000	0.000
343	A	373	VAL	0	-0.016	0.003	28.652	0.002	0.002	0.000	0.000	0.000	0.000
344	A	374	ASP	-1	-0.812	-0.880	31.912	0.029	0.029	0.000	0.000	0.000	0.000
345	A	375	PHE	0	0.012	0.008	23.892	0.001	0.001	0.000	0.000	0.000	0.000
346	A	376	HIS	0	-0.056	-0.062	29.871	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	377	VAL	0	0.008	0.014	26.558	0.001	0.001	0.000	0.000	0.000	0.000
348	A	378	THR	0	0.011	-0.016	28.949	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	379	HIS	0	-0.003	0.002	27.518	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	380	PRO	0	-0.029	-0.014	25.844	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	381	PHE	0	-0.010	0.002	22.585	0.006	0.006	0.000	0.000	0.000	0.000
352	A	382	ILE	0	0.009	0.009	16.344	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	383	CYS	0	-0.077	-0.030	18.642	0.011	0.011	0.000	0.000	0.000	0.000
354	A	384	PHE	0	0.048	0.004	13.057	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	385	ILE	0	0.009	0.033	16.495	0.018	0.018	0.000	0.000	0.000	0.000
356	A	386	TYR	0	0.006	-0.005	10.966	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	387	ASP	-1	-0.699	-0.832	13.223	-0.093	-0.093	0.000	0.000	0.000	0.000
358	A	388	GLN	0	-0.052	-0.052	13.058	0.041	0.041	0.000	0.000	0.000	0.000
359	A	389	GLN	0	-0.008	0.015	13.925	0.048	0.048	0.000	0.000	0.000	0.000
360	A	390	LEU	0	-0.030	-0.021	10.355	0.011	0.011	0.000	0.000	0.000	0.000
361	A	391	THR	0	-0.022	0.001	8.801	0.035	0.035	0.000	0.000	0.000	0.000
362	A	392	MET	0	-0.040	-0.008	7.587	0.015	0.015	0.000	0.000	0.000	0.000
363	A	393	PRO	0	0.011	0.014	8.671	0.018	0.018	0.000	0.000	0.000	0.000
364	A	394	ILE	0	-0.008	-0.002	10.963	-0.067	-0.067	0.000	0.000	0.000	0.000
365	A	395	MET	0	-0.040	0.007	13.562	-0.018	-0.018	0.000	0.000	0.000	0.000
366	A	396	ALA	0	0.021	0.000	13.078	0.020	0.020	0.000	0.000	0.000	0.000
367	A	397	ALA	0	0.042	0.004	15.243	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	398	LYS	1	0.794	0.897	18.494	0.063	0.063	0.000	0.000	0.000	0.000
369	A	399	VAL	0	-0.002	0.006	20.725	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	400	MET	0	0.017	0.003	24.419	0.007	0.007	0.000	0.000	0.000	0.000
371	A	401	ASN	0	0.009	-0.009	26.960	0.007	0.007	0.000	0.000	0.000	0.000
372	A	402	PRO	0	0.026	0.028	28.877	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	403	VAL	0	0.021	0.029	30.178	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)