FMO DATABASE

FMODB ID: G5971

Calculation Name: 4E79-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E79

Chain ID: B

ChEMBL ID:

UniProt ID: B0VMV2

Base Structure: X-ray

Registration Date: 2023-09-24

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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4455206.41471
FMO2-HF: Nuclear repulsion	4323370.651858
FMO2-HF: Total energy	-131835.762852
FMO2-MP2: Total energy	-132223.180232

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(B:6:GLN)

Summations of interaction energy for fragment #1(B:6:GLN)

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.
-18.05	-13.438	3.078	-3.223	-4.467	-0.014

Interaction energy analysis for fragmet #1(B:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.005

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	B	8	TYR	0	0.015	0.018	2.176	-11.602	-6.990	3.078	-3.223	-4.467	-0.014
4	B	9	ARG	1	0.828	0.881	5.609	2.186	2.186	0.000	0.000	0.000	0.000
5	B	10	LEU	0	0.016	0.016	9.124	-0.167	-0.167	0.000	0.000	0.000	0.000
6	B	11	ASP	-1	-0.788	-0.877	12.223	-1.442	-1.442	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.875	-0.933	7.499	-3.372	-3.372	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.017	-0.010	8.277	-0.006	-0.006	0.000	0.000	0.000	0.000
9	B	14	ALA	0	0.009	-0.005	11.614	0.197	0.197	0.000	0.000	0.000	0.000
10	B	15	HIS	0	0.036	0.031	13.217	0.188	0.188	0.000	0.000	0.000	0.000
11	B	16	LEU	0	0.002	0.008	10.001	0.194	0.194	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.062	-0.031	13.866	0.115	0.115	0.000	0.000	0.000	0.000
13	B	18	LYS	1	0.763	0.879	16.464	1.274	1.274	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.036	0.023	18.322	0.090	0.090	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.925	-0.963	19.355	-0.640	-0.640	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.010	-0.012	16.230	-0.043	-0.043	0.000	0.000	0.000	0.000
17	B	22	ILE	0	0.013	0.002	19.725	0.095	0.095	0.000	0.000	0.000	0.000
18	B	23	GLY	0	0.052	0.039	19.972	-0.065	-0.065	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.866	-0.899	16.253	-0.734	-0.734	0.000	0.000	0.000	0.000
20	B	25	GLY	0	0.033	0.003	15.101	-0.121	-0.121	0.000	0.000	0.000	0.000
21	B	26	SER	0	-0.068	-0.077	12.631	-0.237	-0.237	0.000	0.000	0.000	0.000
22	B	27	LEU	0	-0.024	-0.009	11.520	-0.090	-0.090	0.000	0.000	0.000	0.000
23	B	28	GLN	0	-0.031	-0.012	6.385	-0.400	-0.400	0.000	0.000	0.000	0.000
24	B	29	PHE	0	-0.009	-0.006	7.820	0.408	0.408	0.000	0.000	0.000	0.000
25	B	30	SER	0	-0.014	-0.030	5.086	-1.086	-1.086	0.000	0.000	0.000	0.000
26	B	31	ASN	0	-0.016	-0.008	5.787	-0.550	-0.550	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.001	0.018	8.576	0.228	0.228	0.000	0.000	0.000	0.000
28	B	33	ALA	0	-0.020	-0.012	12.255	0.103	0.103	0.000	0.000	0.000	0.000
29	B	34	SER	0	-0.035	-0.033	14.699	0.024	0.024	0.000	0.000	0.000	0.000
30	B	35	LEU	0	0.037	0.010	18.383	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	36	GLU	-1	-0.818	-0.863	20.850	-0.604	-0.604	0.000	0.000	0.000	0.000
32	B	37	ASN	0	-0.080	-0.053	17.428	0.100	0.100	0.000	0.000	0.000	0.000
33	B	38	ALA	0	-0.013	0.019	15.099	-0.048	-0.048	0.000	0.000	0.000	0.000
34	B	39	GLU	-1	-0.763	-0.854	13.128	-0.528	-0.528	0.000	0.000	0.000	0.000
35	B	40	VAL	0	0.057	0.009	13.565	-0.141	-0.141	0.000	0.000	0.000	0.000
36	B	41	ASN	0	-0.035	-0.020	7.820	0.196	0.196	0.000	0.000	0.000	0.000
37	B	42	HIS	0	0.002	-0.002	9.520	-0.400	-0.400	0.000	0.000	0.000	0.000
38	B	43	LEU	0	0.010	0.030	12.073	0.227	0.227	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.006	-0.015	13.903	0.015	0.015	0.000	0.000	0.000	0.000
40	B	45	PHE	0	-0.027	-0.017	17.141	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.047	0.028	19.826	0.059	0.059	0.000	0.000	0.000	0.000
42	B	47	ASN	0	-0.030	-0.002	23.593	0.029	0.029	0.000	0.000	0.000	0.000
43	B	48	GLY	0	0.051	0.021	25.706	0.047	0.047	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.911	-0.974	28.819	-0.387	-0.387	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.883	0.942	29.342	0.501	0.501	0.000	0.000	0.000	0.000
46	B	51	HIS	0	0.014	0.005	25.738	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	52	LEU	0	-0.004	0.009	27.178	-0.024	-0.024	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.878	-0.939	28.446	-0.378	-0.378	0.000	0.000	0.000	0.000
49	B	54	GLN	0	-0.057	-0.046	25.189	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	55	ALA	0	0.021	0.005	23.976	-0.030	-0.030	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.839	0.922	24.400	0.393	0.393	0.000	0.000	0.000	0.000
52	B	57	VAL	0	-0.055	-0.011	26.067	0.006	0.006	0.000	0.000	0.000	0.000
53	B	58	SER	0	-0.048	-0.026	20.700	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	59	ARG	1	0.783	0.855	18.254	0.626	0.626	0.000	0.000	0.000	0.000
55	B	60	ALA	0	0.027	0.027	16.413	-0.052	-0.052	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.019	0.026	15.193	0.103	0.103	0.000	0.000	0.000	0.000
57	B	62	ALA	0	-0.030	-0.013	15.165	0.083	0.083	0.000	0.000	0.000	0.000
58	B	63	TYR	0	-0.022	-0.043	17.182	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.009	0.002	15.406	0.045	0.045	0.000	0.000	0.000	0.000
60	B	65	VAL	0	-0.004	-0.014	19.475	0.066	0.066	0.000	0.000	0.000	0.000
61	B	66	THR	0	0.035	0.025	23.234	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	67	ALA	0	0.080	0.021	26.228	0.004	0.004	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.020	0.004	28.320	0.014	0.014	0.000	0.000	0.000	0.000
64	B	69	LEU	0	0.000	-0.012	27.033	0.020	0.020	0.000	0.000	0.000	0.000
65	B	70	LYS	1	0.891	0.957	25.062	0.516	0.516	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.857	-0.915	27.341	-0.439	-0.439	0.000	0.000	0.000	0.000
67	B	72	HIS	0	-0.103	-0.048	30.426	0.046	0.046	0.000	0.000	0.000	0.000
68	B	73	LEU	0	-0.061	-0.039	24.413	0.005	0.005	0.000	0.000	0.000	0.000
69	B	74	PRO	0	0.031	0.010	27.080	-0.027	-0.027	0.000	0.000	0.000	0.000
70	B	75	GLU	-1	-0.856	-0.919	26.952	-0.425	-0.425	0.000	0.000	0.000	0.000
71	B	76	LYS	1	0.808	0.910	22.403	0.567	0.567	0.000	0.000	0.000	0.000
72	B	77	ASP	-1	-0.881	-0.936	21.775	-0.520	-0.520	0.000	0.000	0.000	0.000
73	B	78	ASN	0	-0.056	-0.031	17.600	0.006	0.006	0.000	0.000	0.000	0.000
74	B	79	PHE	0	0.018	-0.005	19.570	-0.044	-0.044	0.000	0.000	0.000	0.000
75	B	80	ILE	0	-0.011	0.007	14.366	-0.058	-0.058	0.000	0.000	0.000	0.000
76	B	81	ILE	0	-0.021	-0.008	19.030	0.024	0.024	0.000	0.000	0.000	0.000
77	B	82	VAL	0	0.010	0.001	19.850	-0.019	-0.019	0.000	0.000	0.000	0.000
78	B	83	ASP	-1	-0.881	-0.939	23.100	-0.547	-0.547	0.000	0.000	0.000	0.000
79	B	84	ASN	0	-0.033	-0.023	24.047	0.002	0.002	0.000	0.000	0.000	0.000
80	B	85	PRO	0	0.045	0.008	21.707	-0.067	-0.067	0.000	0.000	0.000	0.000
81	B	86	TYR	0	-0.014	0.005	20.536	-0.067	-0.067	0.000	0.000	0.000	0.000
82	B	87	LEU	0	0.026	0.009	20.362	-0.064	-0.064	0.000	0.000	0.000	0.000
83	B	88	ALA	0	0.031	0.012	18.168	-0.079	-0.079	0.000	0.000	0.000	0.000
84	B	89	PHE	0	0.036	0.010	15.980	-0.169	-0.169	0.000	0.000	0.000	0.000
85	B	90	ALA	0	-0.010	-0.010	15.550	-0.158	-0.158	0.000	0.000	0.000	0.000
86	B	91	ILE	0	-0.034	-0.011	14.029	-0.094	-0.094	0.000	0.000	0.000	0.000
87	B	92	LEU	0	0.018	0.007	11.266	-0.212	-0.212	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.052	-0.028	10.643	-0.438	-0.438	0.000	0.000	0.000	0.000
89	B	94	HIS	0	-0.002	-0.003	10.854	-0.242	-0.242	0.000	0.000	0.000	0.000
90	B	95	VAL	0	-0.012	-0.002	5.903	-0.048	-0.048	0.000	0.000	0.000	0.000
91	B	96	PHE	0	-0.031	-0.015	6.020	-1.289	-1.289	0.000	0.000	0.000	0.000
92	B	97	ASP	-1	-0.866	-0.888	7.802	-0.843	-0.843	0.000	0.000	0.000	0.000
93	B	98	LYS	1	0.883	0.939	8.306	-0.531	-0.531	0.000	0.000	0.000	0.000
94	B	99	LYS	1	0.852	0.905	8.486	2.143	2.143	0.000	0.000	0.000	0.000
95	B	100	ILE	0	-0.041	-0.021	10.214	0.419	0.419	0.000	0.000	0.000	0.000
96	B	101	SER	0	0.033	0.014	9.651	-0.151	-0.151	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.037	-0.014	11.751	0.098	0.098	0.000	0.000	0.000	0.000
98	B	103	THR	0	0.037	0.019	14.988	-0.119	-0.119	0.000	0.000	0.000	0.000
99	B	104	GLY	0	0.049	0.034	17.732	0.057	0.057	0.000	0.000	0.000	0.000
100	B	105	ILE	0	-0.004	-0.010	21.554	-0.026	-0.026	0.000	0.000	0.000	0.000
101	B	106	GLU	-1	-0.830	-0.877	21.618	0.462	0.462	0.000	0.000	0.000	0.000
102	B	107	SER	0	0.005	-0.009	25.308	-0.034	-0.034	0.000	0.000	0.000	0.000
103	B	108	THR	0	-0.032	-0.032	27.724	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	109	ALA	0	-0.017	0.017	27.867	-0.024	-0.024	0.000	0.000	0.000	0.000
105	B	110	ARG	1	0.803	0.885	29.976	-0.151	-0.151	0.000	0.000	0.000	0.000
106	B	111	ILE	0	0.050	0.025	28.295	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	112	HIS	0	0.003	0.031	32.987	0.013	0.013	0.000	0.000	0.000	0.000
108	B	113	PRO	0	0.008	-0.018	34.704	0.000	0.000	0.000	0.000	0.000	0.000
109	B	114	SER	0	-0.048	-0.029	35.675	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	115	ALA	0	-0.013	0.015	32.157	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	116	VAL	0	-0.017	-0.016	29.607	0.012	0.012	0.000	0.000	0.000	0.000
112	B	117	ILE	0	-0.031	-0.029	25.433	-0.018	-0.018	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.004	-0.002	23.049	0.030	0.030	0.000	0.000	0.000	0.000
114	B	119	GLU	-1	-0.855	-0.922	21.456	0.077	0.077	0.000	0.000	0.000	0.000
115	B	120	THR	0	-0.047	-0.047	17.768	0.032	0.032	0.000	0.000	0.000	0.000
116	B	121	ALA	0	-0.040	0.005	18.400	-0.034	-0.034	0.000	0.000	0.000	0.000
117	B	122	TYR	0	-0.116	-0.079	18.172	0.043	0.043	0.000	0.000	0.000	0.000
118	B	123	ILE	0	-0.020	-0.018	20.271	-0.053	-0.053	0.000	0.000	0.000	0.000
119	B	124	GLY	0	0.049	0.013	22.748	0.043	0.043	0.000	0.000	0.000	0.000
120	B	125	HIS	0	0.036	0.022	23.153	-0.050	-0.050	0.000	0.000	0.000	0.000
121	B	126	TYR	0	-0.010	-0.016	26.228	-0.028	-0.028	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.010	0.030	25.890	-0.020	-0.020	0.000	0.000	0.000	0.000
123	B	128	VAL	0	-0.040	-0.021	29.211	0.015	0.015	0.000	0.000	0.000	0.000
124	B	129	ILE	0	-0.007	-0.007	28.080	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	130	GLY	0	0.073	0.034	32.746	0.011	0.011	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.922	-0.973	35.467	0.026	0.026	0.000	0.000	0.000	0.000
127	B	132	ASN	0	-0.035	-0.021	36.618	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	133	CYS	0	-0.057	0.005	32.066	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	134	VAL	0	-0.007	-0.004	29.218	0.011	0.011	0.000	0.000	0.000	0.000
130	B	135	VAL	0	-0.006	-0.002	24.374	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	136	GLY	0	0.006	0.008	24.901	0.022	0.022	0.000	0.000	0.000	0.000
132	B	137	ASP	-1	-0.773	-0.893	20.779	-0.091	-0.091	0.000	0.000	0.000	0.000
133	B	138	ASN	0	-0.046	-0.027	16.568	0.010	0.010	0.000	0.000	0.000	0.000
134	B	139	THR	0	-0.030	-0.006	17.850	-0.064	-0.064	0.000	0.000	0.000	0.000
135	B	140	VAL	0	-0.043	-0.016	16.703	0.062	0.062	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.002	0.003	20.006	-0.041	-0.041	0.000	0.000	0.000	0.000
137	B	142	GLN	0	-0.014	-0.021	18.942	0.098	0.098	0.000	0.000	0.000	0.000
138	B	143	SER	0	0.025	0.005	22.723	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	144	HIS	0	-0.061	-0.036	25.094	-0.024	-0.024	0.000	0.000	0.000	0.000
140	B	145	THR	0	-0.050	-0.011	26.892	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	146	LYS	1	0.826	0.899	29.056	0.032	0.032	0.000	0.000	0.000	0.000
142	B	147	LEU	0	0.007	0.008	28.439	-0.019	-0.019	0.000	0.000	0.000	0.000
143	B	148	ASP	-1	-0.743	-0.840	32.589	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	149	ASP	-1	-0.810	-0.918	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	150	ASN	0	-0.058	-0.046	36.992	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	151	VAL	0	-0.050	-0.005	31.598	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	152	GLU	-1	-0.837	-0.916	31.484	-0.067	-0.067	0.000	0.000	0.000	0.000
148	B	153	VAL	0	-0.014	-0.020	25.511	-0.019	-0.019	0.000	0.000	0.000	0.000
149	B	154	GLY	0	0.052	0.043	26.353	0.018	0.018	0.000	0.000	0.000	0.000
150	B	155	LYS	1	0.837	0.922	21.588	0.216	0.216	0.000	0.000	0.000	0.000
151	B	156	ASP	-1	-0.851	-0.947	17.683	-0.442	-0.442	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.063	0.006	19.516	-0.063	-0.063	0.000	0.000	0.000	0.000
153	B	158	PHE	0	-0.053	-0.028	18.103	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	159	ILE	0	0.019	0.008	20.792	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	160	ASP	-1	-0.788	-0.904	21.549	-0.125	-0.125	0.000	0.000	0.000	0.000
156	B	161	SER	0	-0.003	-0.008	23.555	0.017	0.017	0.000	0.000	0.000	0.000
157	B	162	TYR	0	-0.033	-0.025	25.750	-0.027	-0.027	0.000	0.000	0.000	0.000
158	B	163	VAL	0	-0.014	0.016	27.279	-0.014	-0.014	0.000	0.000	0.000	0.000
159	B	164	THR	0	-0.018	-0.001	30.068	0.023	0.023	0.000	0.000	0.000	0.000
160	B	165	ILE	0	0.015	0.022	28.992	-0.017	-0.017	0.000	0.000	0.000	0.000
161	B	166	THR	0	-0.001	-0.044	33.362	0.015	0.015	0.000	0.000	0.000	0.000
162	B	167	GLY	0	-0.011	-0.003	36.930	-0.012	-0.012	0.000	0.000	0.000	0.000
163	B	168	SER	0	-0.015	0.016	37.566	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	169	SER	0	-0.001	0.000	34.147	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	170	LYS	1	0.811	0.915	33.254	0.081	0.081	0.000	0.000	0.000	0.000
166	B	171	LEU	0	-0.037	-0.021	27.704	-0.016	-0.016	0.000	0.000	0.000	0.000
167	B	172	ARG	1	0.797	0.885	27.388	0.233	0.233	0.000	0.000	0.000	0.000
168	B	173	ASP	-1	-0.777	-0.871	23.700	-0.232	-0.232	0.000	0.000	0.000	0.000
169	B	174	ARG	1	0.807	0.866	20.045	0.432	0.432	0.000	0.000	0.000	0.000
170	B	175	VAL	0	-0.009	-0.002	22.223	-0.031	-0.031	0.000	0.000	0.000	0.000
171	B	176	ARG	1	0.915	0.953	16.792	0.597	0.597	0.000	0.000	0.000	0.000
172	B	177	ILE	0	0.032	0.016	23.097	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	178	HIS	0	-0.013	-0.007	20.301	-0.022	-0.022	0.000	0.000	0.000	0.000
174	B	179	SER	0	0.034	-0.011	24.872	0.016	0.016	0.000	0.000	0.000	0.000
175	B	180	SER	0	-0.044	-0.027	26.575	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	181	THR	0	-0.028	0.007	29.238	0.002	0.002	0.000	0.000	0.000	0.000
177	B	182	VAL	0	-0.010	-0.012	31.405	0.014	0.014	0.000	0.000	0.000	0.000
178	B	183	ILE	0	-0.007	-0.013	31.123	-0.012	-0.012	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.062	0.013	34.513	0.012	0.012	0.000	0.000	0.000	0.000
180	B	185	GLY	0	0.020	-0.005	37.787	0.012	0.012	0.000	0.000	0.000	0.000
181	B	186	GLU	-1	-0.859	-0.918	39.943	-0.052	-0.052	0.000	0.000	0.000	0.000
182	B	187	GLY	0	0.094	0.057	43.715	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	188	PHE	0	-0.026	-0.017	44.673	0.008	0.008	0.000	0.000	0.000	0.000
184	B	189	GLY	0	0.028	0.019	47.463	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	190	PHE	0	-0.036	-0.025	49.277	0.007	0.007	0.000	0.000	0.000	0.000
186	B	191	ALA	0	0.033	0.014	53.820	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	192	PRO	0	-0.015	0.012	57.335	0.004	0.004	0.000	0.000	0.000	0.000
188	B	193	TYR	0	0.040	0.010	59.967	0.002	0.002	0.000	0.000	0.000	0.000
189	B	194	GLN	0	0.010	0.006	62.843	0.001	0.001	0.000	0.000	0.000	0.000
190	B	195	GLY	0	-0.015	-0.005	63.314	0.002	0.002	0.000	0.000	0.000	0.000
191	B	196	LYS	1	0.895	0.957	60.590	0.028	0.028	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.058	0.004	55.889	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	198	HIS	0	-0.068	-0.035	57.228	0.003	0.003	0.000	0.000	0.000	0.000
194	B	199	ARG	1	0.895	0.927	48.542	0.034	0.034	0.000	0.000	0.000	0.000
195	B	200	ILE	0	-0.006	0.006	51.688	0.002	0.002	0.000	0.000	0.000	0.000
196	B	201	ALA	0	0.003	0.018	49.714	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	202	GLN	0	-0.057	-0.044	45.665	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	203	LEU	0	0.010	0.002	45.957	0.002	0.002	0.000	0.000	0.000	0.000
199	B	204	GLY	0	0.011	0.028	44.507	0.002	0.002	0.000	0.000	0.000	0.000
200	B	205	SER	0	-0.024	-0.042	39.067	0.001	0.001	0.000	0.000	0.000	0.000
201	B	206	VAL	0	0.011	-0.001	35.318	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	207	LEU	0	-0.013	-0.003	35.160	0.004	0.004	0.000	0.000	0.000	0.000
203	B	208	ILE	0	-0.021	-0.004	29.711	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	209	GLY	0	0.034	0.012	30.909	0.006	0.006	0.000	0.000	0.000	0.000
205	B	210	ASN	0	-0.019	-0.058	26.289	0.001	0.001	0.000	0.000	0.000	0.000
206	B	211	ASP	-1	-0.784	-0.872	22.853	-0.479	-0.479	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.027	0.021	24.846	-0.020	-0.020	0.000	0.000	0.000	0.000
208	B	213	ARG	1	0.825	0.903	22.563	0.421	0.421	0.000	0.000	0.000	0.000
209	B	214	ILE	0	0.021	-0.008	25.421	0.016	0.016	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.008	0.007	26.344	-0.010	-0.010	0.000	0.000	0.000	0.000
211	B	216	SER	0	0.003	-0.018	26.334	0.027	0.027	0.000	0.000	0.000	0.000
212	B	217	ASN	0	-0.041	-0.031	28.210	0.012	0.012	0.000	0.000	0.000	0.000
213	B	218	CYS	0	-0.043	0.007	30.901	-0.008	-0.008	0.000	0.000	0.000	0.000
214	B	219	SER	0	0.032	0.014	33.208	0.014	0.014	0.000	0.000	0.000	0.000
215	B	220	ILE	0	-0.006	0.005	33.209	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	221	ASP	-1	-0.770	-0.896	36.541	-0.101	-0.101	0.000	0.000	0.000	0.000
217	B	222	ARG	1	0.820	0.925	39.872	0.054	0.054	0.000	0.000	0.000	0.000
218	B	223	GLY	0	-0.023	-0.005	40.949	0.000	0.000	0.000	0.000	0.000	0.000
219	B	224	ALA	0	-0.005	-0.011	43.816	0.007	0.007	0.000	0.000	0.000	0.000
220	B	225	LEU	0	0.009	0.001	47.383	0.008	0.008	0.000	0.000	0.000	0.000
221	B	226	ASP	-1	-0.884	-0.928	45.080	-0.097	-0.097	0.000	0.000	0.000	0.000
222	B	227	ASN	0	-0.022	-0.024	40.140	0.004	0.004	0.000	0.000	0.000	0.000
223	B	228	THR	0	-0.026	-0.016	37.860	0.000	0.000	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.024	-0.007	36.835	0.000	0.000	0.000	0.000	0.000	0.000
225	B	230	LEU	0	-0.019	-0.006	32.208	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	231	GLU	-1	-0.728	-0.848	33.136	-0.221	-0.221	0.000	0.000	0.000	0.000
227	B	232	ASP	-1	-0.789	-0.887	29.443	-0.294	-0.294	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.003	-0.002	27.056	0.001	0.001	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.038	0.003	28.117	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	235	ILE	0	-0.023	-0.007	25.673	-0.019	-0.019	0.000	0.000	0.000	0.000
231	B	236	ILE	0	0.034	0.016	28.374	0.021	0.021	0.000	0.000	0.000	0.000
232	B	237	ASP	-1	-0.813	-0.892	27.067	-0.378	-0.378	0.000	0.000	0.000	0.000
233	B	238	ASN	0	-0.011	-0.010	26.250	0.032	0.032	0.000	0.000	0.000	0.000
234	B	239	LEU	0	-0.033	-0.027	30.020	0.001	0.001	0.000	0.000	0.000	0.000
235	B	240	VAL	0	-0.023	-0.001	33.177	0.007	0.007	0.000	0.000	0.000	0.000
236	B	241	GLN	0	-0.052	-0.022	35.145	0.009	0.009	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.017	-0.021	35.798	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	243	ALA	0	-0.005	0.024	38.660	0.009	0.009	0.000	0.000	0.000	0.000
239	B	244	HIS	0	0.013	-0.006	41.612	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	245	ASN	0	-0.013	-0.013	42.773	0.005	0.005	0.000	0.000	0.000	0.000
241	B	246	VAL	0	-0.018	0.022	39.385	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	247	HIS	0	-0.029	-0.026	39.362	0.007	0.007	0.000	0.000	0.000	0.000
243	B	248	ILE	0	-0.036	-0.017	35.048	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	249	GLY	0	0.003	0.001	36.186	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	250	SER	0	0.004	-0.024	32.590	-0.003	-0.003	0.000	0.000	0.000	0.000
246	B	251	ASN	0	-0.027	-0.024	28.949	0.023	0.023	0.000	0.000	0.000	0.000
247	B	252	THR	0	-0.003	0.034	31.326	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	253	ALA	0	-0.016	-0.001	30.587	-0.014	-0.014	0.000	0.000	0.000	0.000
249	B	254	ILE	0	-0.011	-0.013	31.707	0.019	0.019	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.021	0.016	31.808	-0.012	-0.012	0.000	0.000	0.000	0.000
251	B	256	ALA	0	0.066	0.033	30.975	0.019	0.019	0.000	0.000	0.000	0.000
252	B	257	LYS	1	0.927	0.959	32.837	0.166	0.166	0.000	0.000	0.000	0.000
253	B	258	CYS	0	-0.042	0.007	35.850	0.012	0.012	0.000	0.000	0.000	0.000
254	B	259	GLY	0	0.002	-0.006	37.871	0.004	0.004	0.000	0.000	0.000	0.000
255	B	260	ILE	0	-0.030	-0.016	39.102	0.000	0.000	0.000	0.000	0.000	0.000
256	B	261	ALA	0	0.015	-0.002	41.853	0.005	0.005	0.000	0.000	0.000	0.000
257	B	262	GLY	0	0.043	0.005	44.802	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	263	SER	0	-0.058	-0.039	45.629	0.003	0.003	0.000	0.000	0.000	0.000
259	B	264	THR	0	0.008	0.021	43.331	0.002	0.002	0.000	0.000	0.000	0.000
260	B	265	LYS	1	0.959	0.999	42.778	0.168	0.168	0.000	0.000	0.000	0.000
261	B	266	ILE	0	-0.003	-0.021	38.807	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	GLY	0	0.020	0.004	39.744	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	268	LYS	1	0.859	0.918	36.016	0.229	0.229	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.043	-0.021	33.936	-0.010	-0.010	0.000	0.000	0.000	0.000
265	B	270	CYS	0	-0.027	0.013	35.343	0.008	0.008	0.000	0.000	0.000	0.000
266	B	271	ILE	0	0.020	0.003	33.210	-0.019	-0.019	0.000	0.000	0.000	0.000
267	B	272	LEU	0	0.011	0.000	35.256	0.017	0.017	0.000	0.000	0.000	0.000
268	B	273	ALA	0	0.018	0.001	35.157	-0.015	-0.015	0.000	0.000	0.000	0.000
269	B	274	GLY	0	0.029	0.009	35.491	0.010	0.010	0.000	0.000	0.000	0.000
270	B	275	ALA	0	-0.054	-0.047	36.093	0.010	0.010	0.000	0.000	0.000	0.000
271	B	276	CYS	0	-0.041	-0.001	38.742	0.012	0.012	0.000	0.000	0.000	0.000
272	B	277	GLY	0	0.015	0.010	40.776	0.001	0.001	0.000	0.000	0.000	0.000
273	B	278	VAL	0	0.010	0.000	42.450	0.001	0.001	0.000	0.000	0.000	0.000
274	B	279	ALA	0	0.001	0.001	44.921	0.004	0.004	0.000	0.000	0.000	0.000
275	B	280	GLY	0	0.032	0.010	47.153	-0.004	-0.004	0.000	0.000	0.000	0.000
276	B	281	HIS	0	-0.029	-0.014	48.226	0.001	0.001	0.000	0.000	0.000	0.000
277	B	282	LEU	0	-0.071	-0.005	47.311	0.002	0.002	0.000	0.000	0.000	0.000
278	B	283	SER	0	-0.011	-0.018	46.372	-0.006	-0.006	0.000	0.000	0.000	0.000
279	B	284	ILE	0	-0.011	-0.012	42.466	0.002	0.002	0.000	0.000	0.000	0.000
280	B	285	ALA	0	-0.014	-0.010	43.355	-0.005	-0.005	0.000	0.000	0.000	0.000
281	B	286	ASP	-1	-0.812	-0.925	40.397	-0.217	-0.217	0.000	0.000	0.000	0.000
282	B	287	ASN	0	-0.047	-0.028	37.297	0.012	0.012	0.000	0.000	0.000	0.000
283	B	288	VAL	0	-0.009	0.015	39.768	0.002	0.002	0.000	0.000	0.000	0.000
284	B	289	THR	0	-0.026	-0.017	37.764	-0.017	-0.017	0.000	0.000	0.000	0.000
285	B	290	LEU	0	0.005	0.003	39.062	0.015	0.015	0.000	0.000	0.000	0.000
286	B	291	THR	0	0.078	0.046	38.978	-0.011	-0.011	0.000	0.000	0.000	0.000
287	B	292	GLY	0	-0.021	-0.005	39.265	0.005	0.005	0.000	0.000	0.000	0.000
288	B	293	MET	0	-0.053	-0.034	40.053	0.012	0.012	0.000	0.000	0.000	0.000
289	B	294	SER	0	-0.013	-0.007	42.311	0.012	0.012	0.000	0.000	0.000	0.000
290	B	295	MET	0	-0.027	-0.003	43.927	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	296	VAL	0	0.003	0.000	44.935	0.003	0.003	0.000	0.000	0.000	0.000
292	B	297	THR	0	-0.008	-0.025	47.691	0.002	0.002	0.000	0.000	0.000	0.000
293	B	298	LYS	1	0.961	0.976	50.889	0.119	0.119	0.000	0.000	0.000	0.000
294	B	299	ASN	0	0.045	0.018	49.301	-0.007	-0.007	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.007	0.026	45.191	0.002	0.002	0.000	0.000	0.000	0.000
296	B	301	SER	0	-0.014	-0.042	47.448	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	302	GLU	-1	-0.895	-0.918	47.825	-0.147	-0.147	0.000	0.000	0.000	0.000
298	B	303	ALA	0	0.019	0.021	43.096	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	304	GLY	0	0.030	0.017	43.223	0.006	0.006	0.000	0.000	0.000	0.000
300	B	305	THR	0	-0.020	-0.010	41.575	-0.009	-0.009	0.000	0.000	0.000	0.000
301	B	306	TYR	0	-0.038	-0.026	43.380	0.013	0.013	0.000	0.000	0.000	0.000
302	B	307	SER	0	0.005	-0.021	43.849	-0.009	-0.009	0.000	0.000	0.000	0.000
303	B	308	SER	0	0.012	0.006	45.904	0.010	0.010	0.000	0.000	0.000	0.000
304	B	309	GLY	0	0.024	0.020	46.319	-0.006	-0.006	0.000	0.000	0.000	0.000
305	B	310	THR	0	-0.048	-0.030	48.185	0.002	0.002	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.033	0.026	45.679	0.000	0.000	0.000	0.000	0.000	0.000
307	B	312	LEU	0	0.005	-0.001	42.954	0.007	0.007	0.000	0.000	0.000	0.000
308	B	313	PHE	0	-0.012	-0.008	46.482	0.002	0.002	0.000	0.000	0.000	0.000
309	B	314	GLU	-1	-0.738	-0.858	49.002	-0.109	-0.109	0.000	0.000	0.000	0.000
310	B	315	ASN	0	0.079	0.036	50.107	0.003	0.003	0.000	0.000	0.000	0.000
311	B	316	ASN	0	-0.031	-0.036	51.873	0.007	0.007	0.000	0.000	0.000	0.000
312	B	317	HIS	0	0.064	0.039	52.779	0.008	0.008	0.000	0.000	0.000	0.000
313	B	318	TRP	0	0.041	0.020	51.692	0.004	0.004	0.000	0.000	0.000	0.000
314	B	319	LYS	1	0.895	0.939	53.531	0.097	0.097	0.000	0.000	0.000	0.000
315	B	320	LYS	1	0.899	0.944	56.715	0.106	0.106	0.000	0.000	0.000	0.000
316	B	321	THR	0	-0.049	-0.035	55.448	0.003	0.003	0.000	0.000	0.000	0.000
317	B	322	ILE	0	0.036	0.013	54.811	0.001	0.001	0.000	0.000	0.000	0.000
318	B	323	VAL	0	-0.017	0.009	57.825	0.003	0.003	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.873	0.921	60.551	0.086	0.086	0.000	0.000	0.000	0.000
320	B	325	LEU	0	0.012	0.001	55.857	0.001	0.001	0.000	0.000	0.000	0.000
321	B	326	ARG	1	0.906	0.961	60.070	0.080	0.080	0.000	0.000	0.000	0.000
322	B	327	GLN	0	0.089	0.054	62.598	0.000	0.000	0.000	0.000	0.000	0.000
323	B	328	LEU	0	-0.013	-0.006	60.590	0.001	0.001	0.000	0.000	0.000	0.000
324	B	329	ALA	0	-0.033	-0.018	64.405	0.000	0.000	0.000	0.000	0.000	0.000
325	B	330	ASP	-1	-0.893	-0.932	66.139	-0.070	-0.070	0.000	0.000	0.000	0.000
326	B	331	VAL	0	-0.044	-0.016	67.290	0.002	0.002	0.000	0.000	0.000	0.000
327	B	332	PRO	0	0.017	0.016	68.104	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.004	-0.019	64.326	0.000	0.000	0.000	0.000	0.000	0.000
329	B	334	THR	0	0.050	0.024	66.715	0.000	0.000	0.000	0.000	0.000	0.000
330	B	335	GLN	0	0.045	0.018	68.809	0.002	0.002	0.000	0.000	0.000	0.000
331	B	336	ILE	0	0.008	0.012	70.840	0.002	0.002	0.000	0.000	0.000	0.000
332	B	337	THR	0	0.031	0.011	68.535	0.000	0.000	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.845	0.918	69.869	0.087	0.087	0.000	0.000	0.000	0.000
334	B	339	ARG	1	0.887	0.947	73.672	0.068	0.068	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.027	0.010	72.489	0.002	0.002	0.000	0.000	0.000	0.000
336	B	341	ASP	-1	-0.805	-0.887	72.578	-0.083	-0.083	0.000	0.000	0.000	0.000
337	B	342	HIS	0	-0.033	-0.010	75.654	0.000	0.000	0.000	0.000	0.000	0.000
338	B	343	ILE	0	-0.040	-0.029	78.949	0.002	0.002	0.000	0.000	0.000	0.000
339	B	344	GLN	0	0.010	-0.006	75.491	0.002	0.002	0.000	0.000	0.000	0.000
340	B	345	ALA	0	0.040	0.038	79.064	0.001	0.001	0.000	0.000	0.000	0.000
341	B	346	GLN	0	-0.065	-0.038	80.709	0.001	0.001	0.000	0.000	0.000	0.000
342	B	347	ILE	0	-0.019	-0.002	81.174	0.002	0.002	0.000	0.000	0.000	0.000
343	B	348	GLU	-1	-0.911	-0.964	78.331	-0.073	-0.073	0.000	0.000	0.000	0.000
344	B	349	SER	0	0.000	-0.003	82.726	0.001	0.001	0.000	0.000	0.000	0.000
345	B	350	LEU	0	-0.008	0.015	85.716	0.001	0.001	0.000	0.000	0.000	0.000
346	B	351	GLU	-1	-0.894	-0.944	84.796	-0.060	-0.060	0.000	0.000	0.000	0.000
347	B	352	SER	0	-0.022	-0.013	85.785	0.000	0.000	0.000	0.000	0.000	0.000
348	B	353	THR	0	-0.097	-0.064	87.860	0.001	0.001	0.000	0.000	0.000	0.000
349	B	354	PHE	0	-0.098	-0.050	90.799	0.002	0.002	0.000	0.000	0.000	0.000
350	B	355	ASN	0	-0.066	-0.019	89.478	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:GLN)