FMO DATABASE

FMODB ID: N2N8Q

Calculation Name: 2BTU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BTU

Chain ID: A

ChEMBL ID:

UniProt ID: Q81ZH0

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4722169.088773
FMO2-HF: Nuclear repulsion	4595798.013087
FMO2-HF: Total energy	-126371.075686
FMO2-MP2: Total energy	-126733.990141

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:13:GLU)

Summations of interaction energy for fragment #1(A:13:GLU)

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.
65.346	70.787	0.657	-2.721	-3.376	0.023

Interaction energy analysis for fragmet #1(A:13:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.892 / q_NPA : -0.947

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	15	GLY	0	-0.022	-0.011	2.786	-16.028	-11.953	0.535	-2.350	-2.261	0.022
4	A	16	TYR	0	0.010	0.006	2.883	-8.302	-7.157	0.122	-0.346	-0.920	0.001
5	A	17	GLU	-1	-0.821	-0.924	4.377	24.865	25.086	0.000	-0.025	-0.195	0.000
6	A	18	ALA	0	-0.038	-0.022	7.033	-3.857	-3.857	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.003	0.016	6.404	-3.272	-3.272	0.000	0.000	0.000	0.000
8	A	20	SER	0	0.019	0.006	8.332	-2.984	-2.984	0.000	0.000	0.000	0.000
9	A	21	ARG	1	0.907	0.958	10.042	-23.579	-23.579	0.000	0.000	0.000	0.000
10	A	22	MET	0	0.010	0.005	11.884	-2.285	-2.285	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.962	0.996	11.552	-22.741	-22.741	0.000	0.000	0.000	0.000
12	A	24	LYS	1	0.841	0.930	14.451	-16.855	-16.855	0.000	0.000	0.000	0.000
13	A	25	HIS	0	0.033	0.011	15.826	-1.566	-1.566	0.000	0.000	0.000	0.000
14	A	26	VAL	0	0.086	0.079	17.569	-0.708	-0.708	0.000	0.000	0.000	0.000
15	A	27	GLN	0	0.006	0.017	19.752	-0.624	-0.624	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.109	-0.053	22.072	-0.614	-0.614	0.000	0.000	0.000	0.000
17	A	29	THR	0	-0.032	-0.036	23.178	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	30	MET	0	-0.030	0.012	23.210	-0.306	-0.306	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.811	0.879	26.607	-9.357	-9.357	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.902	0.954	29.516	-8.100	-8.100	0.000	0.000	0.000	0.000
21	A	33	GLU	-1	-0.741	-0.858	31.368	8.676	8.676	0.000	0.000	0.000	0.000
22	A	34	VAL	0	-0.056	-0.014	25.535	0.027	0.027	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.022	-0.024	27.816	0.051	0.051	0.000	0.000	0.000	0.000
24	A	36	GLY	0	-0.022	-0.030	24.491	0.235	0.235	0.000	0.000	0.000	0.000
25	A	37	GLY	0	0.052	0.028	21.120	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	38	LEU	0	-0.057	-0.020	17.309	0.303	0.303	0.000	0.000	0.000	0.000
27	A	39	GLY	0	0.013	0.011	16.040	1.063	1.063	0.000	0.000	0.000	0.000
28	A	40	GLY	0	-0.007	-0.003	17.481	-0.852	-0.852	0.000	0.000	0.000	0.000
29	A	41	PHE	0	-0.022	-0.020	17.625	0.561	0.561	0.000	0.000	0.000	0.000
30	A	42	GLY	0	0.038	0.007	20.632	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.000	0.022	22.235	-0.367	-0.367	0.000	0.000	0.000	0.000
32	A	44	MET	0	0.009	0.009	23.623	-0.364	-0.364	0.000	0.000	0.000	0.000
33	A	45	PHE	0	0.051	0.022	27.183	0.097	0.097	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.810	-0.850	30.011	8.337	8.337	0.000	0.000	0.000	0.000
35	A	47	LEU	0	0.001	-0.008	33.316	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	48	SER	0	-0.089	-0.109	36.488	-0.272	-0.272	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.781	0.894	36.072	-8.373	-8.373	0.000	0.000	0.000	0.000
38	A	50	PHE	0	-0.007	-0.020	35.465	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.036	-0.006	40.717	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.047	0.033	41.734	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.921	-0.967	44.911	6.239	6.239	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.987	-0.997	46.827	6.094	6.094	0.000	0.000	0.000	0.000
43	A	55	PRO	0	0.025	0.013	41.401	0.003	0.003	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.006	0.000	41.221	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.027	-0.007	34.822	0.088	0.088	0.000	0.000	0.000	0.000
46	A	58	VAL	0	0.024	0.017	37.354	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	59	SER	0	-0.006	0.000	32.472	0.208	0.208	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.028	0.012	32.282	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.083	-0.065	28.016	0.329	0.329	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.823	-0.916	29.187	9.223	9.223	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.027	-0.008	27.271	0.486	0.486	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.009	0.000	25.230	-0.336	-0.336	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.071	0.042	28.130	-0.417	-0.417	0.000	0.000	0.000	0.000
54	A	66	THR	0	-0.092	-0.072	28.964	0.141	0.141	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.824	0.922	29.722	-9.738	-9.738	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.053	0.031	23.533	0.016	0.016	0.000	0.000	0.000	0.000
57	A	69	MET	0	-0.013	0.019	26.143	0.013	0.013	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.015	-0.039	28.194	0.051	0.051	0.000	0.000	0.000	0.000
59	A	71	ALA	0	0.003	-0.003	24.305	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.011	-0.009	23.127	0.434	0.434	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.040	0.006	24.626	0.142	0.142	0.000	0.000	0.000	0.000
62	A	74	ALA	0	-0.058	-0.026	27.226	0.007	0.007	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.883	-0.936	21.262	15.061	15.061	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.864	0.955	22.283	-10.599	-10.599	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.091	0.047	19.595	-0.281	-0.281	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.917	-0.961	20.882	13.318	13.318	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.026	-0.018	22.058	-0.205	-0.205	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.062	0.043	23.219	-0.295	-0.295	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.013	0.008	23.143	-0.218	-0.218	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.024	-0.032	24.040	-0.170	-0.170	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.752	-0.883	27.294	9.927	9.927	0.000	0.000	0.000	0.000
72	A	84	ALA	0	-0.031	-0.011	25.413	-0.274	-0.274	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.014	-0.008	25.596	-0.269	-0.269	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.007	-0.009	28.121	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	87	MET	0	0.008	0.011	31.234	-0.402	-0.402	0.000	0.000	0.000	0.000
76	A	88	CYS	0	-0.022	0.025	29.540	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.023	0.001	31.367	-0.261	-0.261	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.013	-0.028	33.211	-0.273	-0.273	0.000	0.000	0.000	0.000
79	A	91	ASP	-1	-0.852	-0.914	35.467	8.124	8.124	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.085	-0.024	33.963	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	93	VAL	0	-0.011	-0.013	37.145	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	94	VAL	0	0.027	0.012	39.215	-0.232	-0.232	0.000	0.000	0.000	0.000
83	A	95	GLN	0	0.003	-0.008	40.929	-0.316	-0.316	0.000	0.000	0.000	0.000
84	A	96	GLY	0	-0.025	-0.016	42.261	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.059	-0.019	38.577	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.774	-0.886	35.760	8.270	8.270	0.000	0.000	0.000	0.000
87	A	99	PRO	0	-0.022	-0.003	32.447	0.106	0.106	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.025	-0.008	31.546	0.024	0.024	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.025	-0.012	26.629	0.236	0.236	0.000	0.000	0.000	0.000
90	A	102	PHE	0	0.033	0.003	23.925	-0.207	-0.207	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.050	-0.025	22.230	0.341	0.341	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.869	-0.944	18.291	15.009	15.009	0.000	0.000	0.000	0.000
93	A	105	TYR	0	0.007	0.008	18.760	0.303	0.303	0.000	0.000	0.000	0.000
94	A	106	ILE	0	0.000	-0.001	16.276	-0.471	-0.471	0.000	0.000	0.000	0.000
95	A	107	ALA	0	-0.014	0.009	17.064	0.878	0.878	0.000	0.000	0.000	0.000
96	A	108	CYS	0	-0.013	-0.020	14.476	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	109	GLY	0	0.119	0.082	16.026	0.460	0.460	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.996	0.983	10.497	-23.158	-23.158	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.039	0.010	9.771	-1.567	-1.567	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.897	-0.954	9.140	25.479	25.479	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.005	-0.023	6.555	-2.640	-2.640	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.054	0.015	9.182	-1.515	-1.515	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.934	0.998	12.393	-19.947	-19.947	0.000	0.000	0.000	0.000
104	A	116	ILE	0	0.048	0.012	9.566	-1.224	-1.224	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.945	-0.988	12.631	19.944	19.944	0.000	0.000	0.000	0.000
106	A	118	ASN	0	-0.008	-0.020	14.327	-1.438	-1.438	0.000	0.000	0.000	0.000
107	A	119	ILE	0	0.058	0.050	16.493	-0.847	-0.847	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.024	-0.005	15.129	-0.655	-0.655	0.000	0.000	0.000	0.000
109	A	121	LYS	1	0.931	0.985	18.198	-14.470	-14.470	0.000	0.000	0.000	0.000
110	A	122	GLY	0	0.031	0.005	19.834	-0.650	-0.650	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.037	-0.019	19.919	-0.587	-0.587	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.016	-0.042	20.737	-0.243	-0.243	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.747	-0.825	22.890	10.162	10.162	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.030	0.010	25.801	-0.458	-0.458	0.000	0.000	0.000	0.000
115	A	127	CYS	0	0.028	0.012	25.053	-0.427	-0.427	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.804	0.899	27.027	-10.470	-10.470	0.000	0.000	0.000	0.000
117	A	129	GLN	0	-0.145	-0.098	28.535	-0.545	-0.545	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.016	0.007	30.224	-0.336	-0.336	0.000	0.000	0.000	0.000
119	A	131	GLY	0	-0.058	-0.014	30.896	-0.290	-0.290	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.036	-0.011	27.677	-0.167	-0.167	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.015	-0.027	25.642	0.251	0.251	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.006	-0.003	19.643	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.068	-0.024	21.701	0.420	0.420	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.019	-0.021	19.358	0.225	0.225	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.045	0.019	18.303	-0.413	-0.413	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.986	-0.985	15.094	18.865	18.865	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.072	-0.047	12.102	0.170	0.170	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.045	0.032	13.186	0.948	0.948	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.979	-0.987	8.830	32.435	32.435	0.000	0.000	0.000	0.000
130	A	142	MET	0	-0.082	-0.024	13.389	0.029	0.029	0.000	0.000	0.000	0.000
131	A	143	PRO	0	-0.013	-0.015	15.966	0.393	0.393	0.000	0.000	0.000	0.000
132	A	144	GLY	0	0.014	0.004	17.635	0.193	0.193	0.000	0.000	0.000	0.000
133	A	145	MET	0	-0.064	-0.039	20.193	-0.747	-0.747	0.000	0.000	0.000	0.000
134	A	146	TYR	0	0.021	0.023	19.056	-0.448	-0.448	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.009	-0.001	19.388	0.618	0.618	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.029	-0.017	17.138	1.026	1.026	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.947	-0.983	18.133	16.423	16.423	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.969	-0.983	20.687	12.457	12.457	0.000	0.000	0.000	0.000
139	A	151	TYR	0	-0.080	-0.060	18.685	0.535	0.535	0.000	0.000	0.000	0.000
140	A	152	ASP	-1	-0.861	-0.950	20.333	11.630	11.630	0.000	0.000	0.000	0.000
141	A	153	LEU	0	-0.074	-0.045	20.597	0.727	0.727	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.028	0.019	22.699	-0.632	-0.632	0.000	0.000	0.000	0.000
143	A	155	GLY	0	0.006	0.002	23.391	0.551	0.551	0.000	0.000	0.000	0.000
144	A	156	PHE	0	0.015	0.015	25.629	-0.429	-0.429	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.003	0.002	27.086	0.207	0.207	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.017	0.012	29.798	-0.254	-0.254	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.035	0.015	32.170	0.120	0.120	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.051	-0.023	35.242	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	161	VAL	0	0.042	0.016	38.107	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	162	ASP	-1	-0.750	-0.875	41.795	6.736	6.736	0.000	0.000	0.000	0.000
151	A	163	LYS	1	0.915	0.940	45.130	-6.453	-6.453	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.828	0.916	47.161	-6.327	-6.327	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.814	0.900	45.021	-6.842	-6.842	0.000	0.000	0.000	0.000
154	A	166	ILE	0	-0.002	0.017	44.439	0.100	0.100	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.027	-0.007	45.876	-0.172	-0.172	0.000	0.000	0.000	0.000
156	A	168	THR	0	-0.008	-0.018	46.528	0.077	0.077	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.057	0.034	48.621	0.029	0.029	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.927	-0.960	51.420	5.680	5.680	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.832	0.940	53.092	-5.835	-5.835	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.093	-0.048	53.501	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.916	-0.992	55.777	5.139	5.139	0.000	0.000	0.000	0.000
162	A	174	ALA	0	0.013	-0.004	59.008	0.046	0.046	0.000	0.000	0.000	0.000
163	A	175	GLY	0	-0.027	-0.012	60.717	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	176	HIS	0	0.040	0.047	56.550	0.030	0.030	0.000	0.000	0.000	0.000
165	A	177	VAL	0	-0.024	0.013	55.203	0.018	0.018	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.008	0.003	52.133	0.106	0.106	0.000	0.000	0.000	0.000
167	A	179	ILE	0	-0.019	0.010	49.230	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.044	0.009	47.681	0.085	0.085	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.008	-0.022	43.046	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.005	-0.015	43.803	0.092	0.092	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.002	0.009	39.874	0.131	0.131	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.067	-0.064	35.240	-0.178	-0.178	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.025	-0.006	38.421	0.017	0.017	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.022	0.000	36.647	-0.080	-0.080	0.000	0.000	0.000	0.000
175	A	187	HIS	0	0.013	0.018	35.311	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	188	SER	0	0.054	0.015	32.229	0.384	0.384	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.057	0.009	34.268	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.086	0.050	36.975	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	191	TYR	0	0.024	-0.022	34.207	-0.120	-0.120	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.056	-0.020	36.302	0.034	0.034	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.032	0.004	37.169	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	194	VAL	0	0.032	0.020	37.333	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	195	ARG	1	0.930	0.961	32.062	-9.582	-9.582	0.000	0.000	0.000	0.000
184	A	196	LYS	1	0.938	0.952	37.638	-8.173	-8.173	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.013	0.022	40.835	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.002	-0.003	35.454	0.079	0.079	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.123	-0.064	37.267	0.072	0.072	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.935	-0.964	40.833	6.940	6.940	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.959	-0.959	42.406	7.119	7.119	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.015	-0.003	41.578	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.803	-0.902	36.361	8.402	8.402	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.030	-0.004	32.864	-0.153	-0.153	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.148	-0.100	35.659	0.309	0.309	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.008	0.017	38.014	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	207	ASP	-1	-0.842	-0.906	41.526	7.292	7.292	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.837	0.919	33.933	-8.886	-8.886	0.000	0.000	0.000	0.000
197	A	209	ILE	0	-0.059	-0.047	39.465	0.114	0.114	0.000	0.000	0.000	0.000
198	A	210	TYR	0	0.031	0.027	40.588	-0.216	-0.216	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.034	-0.001	44.541	0.009	0.009	0.000	0.000	0.000	0.000
200	A	212	ARG	1	0.864	0.933	47.112	-6.454	-6.454	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.003	-0.013	45.890	0.101	0.101	0.000	0.000	0.000	0.000
202	A	214	GLH	0	-0.016	0.021	41.667	0.055	0.055	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.026	0.023	36.246	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.003	-0.001	35.539	-0.119	-0.119	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.079	0.040	36.671	0.200	0.200	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.034	0.011	33.644	0.031	0.031	0.000	0.000	0.000	0.000
207	A	219	GLU	-1	-0.894	-0.974	32.059	9.713	9.713	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.844	-0.908	33.641	8.054	8.054	0.000	0.000	0.000	0.000
209	A	221	LEU	0	0.022	0.012	34.152	0.033	0.033	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.045	-0.008	27.037	0.044	0.044	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.809	0.895	30.661	-7.966	-7.966	0.000	0.000	0.000	0.000
212	A	224	PRO	0	0.007	0.019	29.456	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	225	THR	0	-0.020	-0.007	31.475	-0.447	-0.447	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.789	0.897	32.914	-7.808	-7.808	0.000	0.000	0.000	0.000
215	A	227	ILE	0	0.011	0.015	30.129	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	228	TYR	0	-0.027	-0.038	34.814	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	229	VAL	0	0.046	0.021	34.412	-0.187	-0.187	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.941	0.965	33.642	-8.975	-8.975	0.000	0.000	0.000	0.000
219	A	231	PRO	0	0.055	-0.002	38.273	-0.175	-0.175	0.000	0.000	0.000	0.000
220	A	232	ILE	0	0.001	0.010	40.670	-0.207	-0.207	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.016	-0.009	37.842	-0.144	-0.144	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.894	-0.939	40.781	7.214	7.214	0.000	0.000	0.000	0.000
223	A	235	LEU	0	0.029	-0.014	44.445	-0.181	-0.181	0.000	0.000	0.000	0.000
224	A	236	LEU	0	-0.009	0.015	43.541	-0.170	-0.170	0.000	0.000	0.000	0.000
225	A	237	LYS	1	0.798	0.926	44.197	-6.938	-6.938	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.055	-0.042	47.633	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	239	HIS	0	-0.015	-0.016	50.223	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	240	GLH	0	0.234	0.218	50.921	0.065	0.065	0.000	0.000	0.000	0.000
229	A	241	VAL	0	-0.010	-0.004	48.031	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	242	TYR	0	-0.308	-0.258	50.852	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	243	GLY	0	0.067	0.019	49.099	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	244	MET	0	-0.053	-0.034	44.034	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	ALA	0	0.056	0.036	44.694	0.014	0.014	0.000	0.000	0.000	0.000
234	A	246	HIS	0	-0.024	-0.019	36.104	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.058	-0.016	41.615	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	248	THR	0	0.019	0.019	37.149	0.079	0.079	0.000	0.000	0.000	0.000
237	A	249	GLY	0	0.014	-0.005	39.271	-0.117	-0.117	0.000	0.000	0.000	0.000
238	A	250	GLY	0	0.028	-0.003	40.489	-0.111	-0.111	0.000	0.000	0.000	0.000
239	A	251	GLY	0	0.022	0.028	43.162	-0.183	-0.183	0.000	0.000	0.000	0.000
240	A	252	PHE	0	0.028	0.000	44.705	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	253	ILE	0	-0.017	0.006	47.931	-0.068	-0.068	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.908	-0.944	45.020	6.617	6.617	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.114	-0.067	42.992	0.013	0.013	0.000	0.000	0.000	0.000
244	A	256	ILE	0	-0.007	-0.005	46.236	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	257	PRO	0	-0.001	-0.006	49.373	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.945	0.971	42.630	-7.132	-7.132	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.087	0.007	48.166	0.018	0.018	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.078	-0.047	49.653	-0.068	-0.068	0.000	0.000	0.000	0.000
249	A	261	PRO	0	0.023	0.025	53.400	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.880	-0.931	55.619	5.328	5.328	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.049	-0.026	58.619	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	264	ILE	0	-0.054	0.000	57.242	-0.096	-0.096	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.016	0.027	57.156	0.079	0.079	0.000	0.000	0.000	0.000
254	A	266	ALA	0	-0.017	-0.030	54.686	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.848	-0.922	56.607	5.257	5.257	0.000	0.000	0.000	0.000
256	A	268	ILE	0	-0.062	-0.039	52.723	0.052	0.052	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.902	-0.952	55.848	5.258	5.258	0.000	0.000	0.000	0.000
258	A	270	LEU	0	0.007	-0.019	54.376	0.076	0.076	0.000	0.000	0.000	0.000
259	A	271	GLY	0	-0.014	0.009	54.445	0.082	0.082	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.039	0.004	53.785	0.054	0.054	0.000	0.000	0.000	0.000
261	A	273	TRP	0	-0.056	-0.058	47.912	0.031	0.031	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.877	0.941	44.827	-6.944	-6.944	0.000	0.000	0.000	0.000
263	A	275	ILE	0	0.107	0.060	47.185	0.169	0.169	0.000	0.000	0.000	0.000
264	A	276	GLN	0	-0.027	-0.016	41.562	-0.243	-0.243	0.000	0.000	0.000	0.000
265	A	277	PRO	0	0.038	0.001	44.459	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	278	ILE	0	0.033	0.043	39.799	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	279	PHE	0	0.008	-0.016	41.416	0.020	0.020	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.023	-0.009	45.289	-0.065	-0.065	0.000	0.000	0.000	0.000
269	A	281	LEU	0	0.053	0.038	43.006	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	282	LEU	0	0.044	0.009	41.476	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	283	GLN	0	0.001	0.019	45.459	0.022	0.022	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.945	-0.986	48.971	6.251	6.251	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.017	-0.009	45.348	-0.105	-0.105	0.000	0.000	0.000	0.000
274	A	286	GLY	0	0.006	0.006	47.301	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.751	0.873	48.008	-6.372	-6.372	0.000	0.000	0.000	0.000
276	A	288	LEU	0	-0.040	-0.004	46.197	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.900	-0.967	50.750	5.650	5.650	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.857	-0.938	51.397	5.867	5.867	0.000	0.000	0.000	0.000
279	A	291	LYS	1	0.851	0.909	51.532	-5.556	-5.556	0.000	0.000	0.000	0.000
280	A	292	GLU	-1	-0.788	-0.895	49.321	6.369	6.369	0.000	0.000	0.000	0.000
281	A	293	MET	0	-0.015	0.015	45.672	0.193	0.193	0.000	0.000	0.000	0.000
282	A	294	PHE	0	0.027	0.013	46.478	0.189	0.189	0.000	0.000	0.000	0.000
283	A	295	ASN	0	-0.053	-0.040	46.751	-0.104	-0.104	0.000	0.000	0.000	0.000
284	A	296	ILE	0	-0.089	-0.029	42.072	0.156	0.156	0.000	0.000	0.000	0.000
285	A	297	PHE	0	-0.006	-0.011	40.338	0.249	0.249	0.000	0.000	0.000	0.000
286	A	298	ASN	0	0.046	0.010	40.023	-0.281	-0.281	0.000	0.000	0.000	0.000
287	A	299	MET	0	0.010	0.023	43.599	-0.077	-0.077	0.000	0.000	0.000	0.000
288	A	300	GLY	0	0.006	0.018	43.941	-0.159	-0.159	0.000	0.000	0.000	0.000
289	A	301	ILE	0	-0.059	-0.017	44.634	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	302	GLY	0	0.012	0.007	40.790	0.037	0.037	0.000	0.000	0.000	0.000
291	A	303	MET	0	0.014	0.010	40.062	0.081	0.081	0.000	0.000	0.000	0.000
292	A	304	VAL	0	-0.022	0.001	43.407	-0.108	-0.108	0.000	0.000	0.000	0.000
293	A	305	VAL	0	0.016	0.014	46.778	0.079	0.079	0.000	0.000	0.000	0.000
294	A	306	ALA	0	-0.002	0.021	48.735	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	307	VAL	0	0.013	-0.001	51.786	0.055	0.055	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.890	0.938	54.234	-5.162	-5.162	0.000	0.000	0.000	0.000
297	A	309	GLU	-1	-0.777	-0.900	57.533	5.241	5.241	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.871	-0.934	59.972	5.056	5.056	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.859	-0.922	55.760	5.464	5.464	0.000	0.000	0.000	0.000
300	A	312	ALA	0	-0.021	-0.008	55.184	0.089	0.089	0.000	0.000	0.000	0.000
301	A	313	LYS	1	0.903	0.943	54.720	-5.383	-5.383	0.000	0.000	0.000	0.000
302	A	314	ASP	-1	-0.847	-0.921	55.195	5.515	5.515	0.000	0.000	0.000	0.000
303	A	315	ILE	0	0.034	0.017	50.053	0.125	0.125	0.000	0.000	0.000	0.000
304	A	316	VAL	0	-0.035	-0.012	50.222	0.129	0.129	0.000	0.000	0.000	0.000
305	A	317	ARG	1	0.912	0.935	48.963	-6.114	-6.114	0.000	0.000	0.000	0.000
306	A	318	LEU	0	0.070	0.070	47.151	0.099	0.099	0.000	0.000	0.000	0.000
307	A	319	LEU	0	0.034	0.016	44.845	0.175	0.175	0.000	0.000	0.000	0.000
308	A	320	GLU	-1	-0.854	-0.929	45.042	6.600	6.600	0.000	0.000	0.000	0.000
309	A	321	GLU	-1	-1.074	-1.037	46.151	6.257	6.257	0.000	0.000	0.000	0.000
310	A	322	GLN	0	-0.079	-0.028	42.296	0.206	0.206	0.000	0.000	0.000	0.000
311	A	323	GLY	0	-0.046	-0.005	41.495	0.202	0.202	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.872	-0.915	39.668	7.916	7.916	0.000	0.000	0.000	0.000
313	A	325	THR	0	-0.050	-0.022	43.298	-0.119	-0.119	0.000	0.000	0.000	0.000
314	A	326	ALA	0	-0.022	-0.007	45.891	0.072	0.072	0.000	0.000	0.000	0.000
315	A	327	ARG	1	0.896	0.951	48.363	-6.341	-6.341	0.000	0.000	0.000	0.000
316	A	328	ILE	0	0.033	0.013	51.431	0.046	0.046	0.000	0.000	0.000	0.000
317	A	329	ILE	0	-0.009	-0.022	50.160	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.023	0.003	53.431	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.756	0.836	56.155	-5.221	-5.221	0.000	0.000	0.000	0.000
320	A	332	THR	0	0.066	0.036	56.097	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	333	VAL	0	-0.030	-0.011	58.502	-0.105	-0.105	0.000	0.000	0.000	0.000
322	A	334	GLN	0	0.010	-0.001	60.681	0.045	0.045	0.000	0.000	0.000	0.000
323	A	335	GLY	0	-0.044	-0.044	61.855	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	336	ALA	0	0.032	0.005	58.036	0.035	0.035	0.000	0.000	0.000	0.000
325	A	337	GLY	0	0.005	0.010	54.469	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	338	VAL	0	-0.027	-0.026	51.744	0.019	0.019	0.000	0.000	0.000	0.000
327	A	339	THR	0	-0.026	-0.008	55.106	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	340	PHE	0	-0.003	0.017	51.879	0.037	0.037	0.000	0.000	0.000	0.000
329	A	341	DSG	0	-0.009	0.006	57.649	-0.086	-0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLU)