FMO DATABASE

FMODB ID: 37JZL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4720408.616716
FMO2-HF: Nuclear repulsion	4594032.1323
FMO2-HF: Total energy	-126376.484415
FMO2-MP2: Total energy	-126738.805668

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.
55.259	60.184	2.952	-3.074	-4.802	0.019

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 : -0.878 / q_NPA : -0.942

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	0.008	0.003	2.760	-13.983	-10.974	0.882	-1.778	-2.112	0.017
4	A	16	TYR	0	0.041	0.024	2.177	-12.716	-11.139	2.057	-1.232	-2.402	0.002
5	A	17	GLU	-1	-0.728	-0.842	3.660	20.848	21.187	0.013	-0.064	-0.288	0.000
6	A	18	ALA	0	-0.045	-0.011	6.289	-4.243	-4.243	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.012	-0.008	6.408	-3.694	-3.694	0.000	0.000	0.000	0.000
8	A	20	SER	0	-0.007	-0.016	7.712	-3.090	-3.090	0.000	0.000	0.000	0.000
9	A	21	ARG	1	0.835	0.904	9.530	-25.393	-25.393	0.000	0.000	0.000	0.000
10	A	22	MET	0	0.004	0.011	11.209	-2.615	-2.615	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.879	0.932	10.598	-24.283	-24.283	0.000	0.000	0.000	0.000
12	A	24	LYS	1	0.850	0.926	14.079	-17.480	-17.480	0.000	0.000	0.000	0.000
13	A	25	HIS	0	-0.026	-0.024	15.772	-1.686	-1.686	0.000	0.000	0.000	0.000
14	A	26	VAL	0	0.113	0.074	17.462	-0.796	-0.796	0.000	0.000	0.000	0.000
15	A	27	GLN	0	-0.021	-0.012	19.478	-0.599	-0.599	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.106	-0.060	21.959	-0.672	-0.672	0.000	0.000	0.000	0.000
17	A	29	THR	0	-0.021	-0.009	23.178	-0.438	-0.438	0.000	0.000	0.000	0.000
18	A	30	MET	0	-0.046	0.002	23.200	-0.230	-0.230	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.773	0.852	26.272	-9.364	-9.364	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.943	0.966	29.485	-8.216	-8.216	0.000	0.000	0.000	0.000
21	A	33	GLU	-1	-0.788	-0.864	31.694	8.874	8.874	0.000	0.000	0.000	0.000
22	A	34	VAL	0	0.000	0.006	25.062	0.025	0.025	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.027	-0.011	27.619	0.058	0.058	0.000	0.000	0.000	0.000
24	A	36	GLY	0	-0.021	-0.018	24.279	0.313	0.313	0.000	0.000	0.000	0.000
25	A	37	GLY	0	0.057	0.012	21.231	-0.187	-0.187	0.000	0.000	0.000	0.000
26	A	38	LEU	0	-0.062	-0.024	17.371	0.390	0.390	0.000	0.000	0.000	0.000
27	A	39	GLY	0	0.018	0.013	15.947	1.121	1.121	0.000	0.000	0.000	0.000
28	A	40	GLY	0	-0.024	-0.012	17.165	-0.888	-0.888	0.000	0.000	0.000	0.000
29	A	41	PHE	0	-0.015	-0.017	17.801	0.574	0.574	0.000	0.000	0.000	0.000
30	A	42	GLY	0	0.053	0.026	20.429	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	43	GLY	0	-0.009	0.021	22.513	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	44	MET	0	-0.016	-0.015	23.455	-0.482	-0.482	0.000	0.000	0.000	0.000
33	A	45	PHE	0	0.041	0.006	27.081	0.106	0.106	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.835	-0.900	29.994	8.214	8.214	0.000	0.000	0.000	0.000
35	A	47	LEU	0	0.021	-0.007	33.390	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	48	SER	0	-0.058	-0.049	36.696	-0.275	-0.275	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.783	0.892	35.863	-8.492	-8.492	0.000	0.000	0.000	0.000
38	A	50	PHE	0	-0.005	-0.014	35.098	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.034	-0.010	40.473	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.017	0.026	41.320	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.812	-0.902	44.811	6.345	6.345	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.869	-0.910	47.110	6.097	6.097	0.000	0.000	0.000	0.000
43	A	55	PRO	0	-0.014	-0.002	41.368	0.013	0.013	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.013	-0.005	41.498	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.014	-0.006	35.209	0.070	0.070	0.000	0.000	0.000	0.000
46	A	58	VAL	0	0.006	0.003	37.046	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	59	SER	0	-0.031	-0.026	32.731	0.250	0.250	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.043	0.024	32.491	-0.279	-0.279	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.086	-0.065	28.243	0.322	0.322	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.811	-0.904	29.157	9.374	9.374	0.000	0.000	0.000	0.000
51	A	63	GLY	0	0.006	-0.009	27.272	0.525	0.525	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.026	-0.002	26.141	-0.305	-0.305	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.074	0.047	28.220	-0.319	-0.319	0.000	0.000	0.000	0.000
54	A	66	THR	0	-0.054	-0.059	28.827	0.151	0.151	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.776	0.882	29.632	-9.823	-9.823	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.037	0.024	23.248	0.093	0.093	0.000	0.000	0.000	0.000
57	A	69	MET	0	0.015	0.039	25.938	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.019	-0.007	28.032	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	71	ALA	0	0.025	0.013	23.942	0.015	0.015	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.021	-0.011	22.684	0.284	0.284	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.056	-0.018	24.432	0.075	0.075	0.000	0.000	0.000	0.000
62	A	74	ALA	0	-0.033	-0.013	26.799	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.871	-0.917	20.625	15.482	15.482	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.857	0.931	21.721	-10.468	-10.468	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.011	-0.005	19.078	-0.435	-0.435	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.841	-0.906	20.677	13.371	13.371	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.036	-0.014	22.032	-0.137	-0.137	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.040	0.022	22.912	-0.280	-0.280	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.029	0.003	22.814	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.002	-0.010	23.640	-0.189	-0.189	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.740	-0.845	26.948	9.830	9.830	0.000	0.000	0.000	0.000
72	A	84	ALA	0	0.022	0.019	25.025	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.020	-0.007	25.547	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.018	-0.021	28.058	-0.320	-0.320	0.000	0.000	0.000	0.000
75	A	87	MET	0	-0.010	0.002	30.960	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	88	CYS	0	-0.039	0.005	28.993	-0.179	-0.179	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.012	-0.006	30.985	-0.239	-0.239	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.033	-0.040	32.933	-0.250	-0.250	0.000	0.000	0.000	0.000
79	A	91	ASP	-1	-0.818	-0.909	35.553	8.009	8.009	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.081	-0.019	33.635	-0.120	-0.120	0.000	0.000	0.000	0.000
81	A	93	VAL	0	-0.013	-0.012	36.863	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.022	0.003	39.021	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	95	GLN	0	0.023	0.008	40.815	-0.241	-0.241	0.000	0.000	0.000	0.000
84	A	96	GLY	0	-0.011	-0.003	42.286	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.054	-0.019	38.678	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.778	-0.885	35.943	8.405	8.405	0.000	0.000	0.000	0.000
87	A	99	PRO	0	-0.013	-0.013	32.605	0.112	0.112	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.050	-0.012	31.912	0.020	0.020	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.035	-0.039	26.897	0.224	0.224	0.000	0.000	0.000	0.000
90	A	102	PHE	0	0.041	0.008	23.492	-0.256	-0.256	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.022	-0.007	21.876	0.308	0.308	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.887	-0.958	18.506	15.047	15.047	0.000	0.000	0.000	0.000
93	A	105	TYR	0	-0.001	0.002	19.304	0.183	0.183	0.000	0.000	0.000	0.000
94	A	106	ILE	0	-0.002	0.001	16.251	-0.465	-0.465	0.000	0.000	0.000	0.000
95	A	107	ALA	0	0.002	0.016	17.265	0.723	0.723	0.000	0.000	0.000	0.000
96	A	108	CYS	0	-0.030	-0.021	14.750	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	109	GLY	0	0.059	0.042	16.129	0.394	0.394	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.803	0.892	10.705	-21.030	-21.030	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.029	-0.001	10.026	-1.937	-1.937	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.798	-0.886	9.142	25.457	25.457	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.006	-0.006	6.333	-2.477	-2.477	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.030	-0.003	8.952	-1.354	-1.354	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.794	0.906	12.255	-20.513	-20.513	0.000	0.000	0.000	0.000
104	A	116	ILE	0	0.088	0.035	9.674	-1.282	-1.282	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.849	-0.907	12.292	19.992	19.992	0.000	0.000	0.000	0.000
106	A	118	ASN	0	-0.034	-0.039	14.037	-1.979	-1.979	0.000	0.000	0.000	0.000
107	A	119	ILE	0	0.086	0.069	16.720	-0.827	-0.827	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.044	0.014	15.111	-0.733	-0.733	0.000	0.000	0.000	0.000
109	A	121	LYS	1	0.786	0.895	17.827	-14.988	-14.988	0.000	0.000	0.000	0.000
110	A	122	GLY	0	0.046	0.021	19.451	-0.665	-0.665	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.023	-0.001	19.760	-0.610	-0.610	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.028	-0.031	20.025	-0.408	-0.408	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.777	-0.838	22.631	10.146	10.146	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.037	0.011	25.520	-0.489	-0.489	0.000	0.000	0.000	0.000
115	A	127	CYS	0	-0.040	-0.013	24.723	-0.408	-0.408	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.818	0.883	26.542	-10.709	-10.709	0.000	0.000	0.000	0.000
117	A	129	GLN	0	-0.100	-0.067	28.218	-0.564	-0.564	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.043	0.021	30.196	-0.362	-0.362	0.000	0.000	0.000	0.000
119	A	131	GLY	0	-0.065	-0.036	30.481	-0.374	-0.374	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.057	-0.009	27.772	-0.202	-0.202	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.039	0.012	25.490	0.291	0.291	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.008	-0.001	19.637	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.066	-0.028	21.360	0.513	0.513	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.018	-0.020	19.102	0.189	0.189	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.015	0.008	18.028	-0.590	-0.590	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.935	-0.950	15.140	19.066	19.066	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.060	-0.033	11.984	-0.251	-0.251	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.043	0.025	13.070	1.506	1.506	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.849	-0.916	9.076	31.573	31.573	0.000	0.000	0.000	0.000
130	A	142	MET	0	-0.068	-0.024	13.645	-0.665	-0.665	0.000	0.000	0.000	0.000
131	A	143	PRO	0	0.008	-0.003	16.002	0.456	0.456	0.000	0.000	0.000	0.000
132	A	144	GLY	0	0.010	-0.007	18.161	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	145	MET	0	-0.088	-0.036	20.547	-0.627	-0.627	0.000	0.000	0.000	0.000
134	A	146	TYR	0	-0.031	-0.031	19.311	-0.408	-0.408	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.019	0.016	19.448	0.862	0.862	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.051	-0.030	16.171	1.022	1.022	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.796	-0.918	17.554	17.827	17.827	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.979	-0.981	20.374	12.385	12.385	0.000	0.000	0.000	0.000
139	A	151	TYR	0	-0.056	-0.060	18.603	0.457	0.457	0.000	0.000	0.000	0.000
140	A	152	ASP	-1	-0.819	-0.907	20.562	11.815	11.815	0.000	0.000	0.000	0.000
141	A	153	LEU	0	-0.062	-0.043	20.641	0.795	0.795	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.010	0.015	22.703	-0.654	-0.654	0.000	0.000	0.000	0.000
143	A	155	GLY	0	0.017	0.006	23.317	0.591	0.591	0.000	0.000	0.000	0.000
144	A	156	PHE	0	0.015	0.010	25.599	-0.407	-0.407	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.026	-0.018	27.042	0.204	0.204	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.027	0.014	29.691	-0.272	-0.272	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.055	0.021	31.995	0.154	0.154	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.064	-0.018	34.946	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	161	VAL	0	0.052	0.026	38.280	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	162	ASP	-1	-0.776	-0.876	42.014	6.697	6.697	0.000	0.000	0.000	0.000
151	A	163	LYS	1	0.879	0.905	45.294	-6.403	-6.403	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.745	0.856	47.330	-6.191	-6.191	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.838	0.906	44.963	-6.768	-6.768	0.000	0.000	0.000	0.000
154	A	166	ILE	0	-0.022	0.004	44.543	0.082	0.082	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.047	-0.016	45.667	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	168	THR	0	-0.005	-0.022	46.263	0.097	0.097	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.105	0.051	48.348	0.048	0.048	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.956	-0.976	51.420	5.726	5.726	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.845	0.924	52.669	-5.924	-5.924	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.015	0.002	53.348	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.859	-0.927	55.875	5.111	5.111	0.000	0.000	0.000	0.000
162	A	174	ALA	0	-0.008	-0.005	59.134	0.053	0.053	0.000	0.000	0.000	0.000
163	A	175	GLY	0	-0.007	-0.006	60.468	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	176	HIS	0	-0.097	-0.043	56.282	0.074	0.074	0.000	0.000	0.000	0.000
165	A	177	VAL	0	0.004	0.012	55.111	0.001	0.001	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.001	0.005	52.015	0.097	0.097	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.001	-0.005	48.904	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.045	0.020	47.335	0.102	0.102	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.017	-0.012	42.568	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.028	0.002	43.433	0.095	0.095	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.018	0.003	39.621	0.132	0.132	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.031	-0.042	35.021	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	185	GLY	0	-0.014	-0.031	37.881	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	186	ILE	0	0.018	0.019	36.718	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	187	HIS	0	0.021	0.037	35.078	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	188	SER	0	0.085	0.045	31.946	0.369	0.369	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.020	0.004	34.013	0.010	0.010	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.091	0.044	36.854	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	191	TYR	0	0.007	-0.030	33.881	-0.121	-0.121	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.028	-0.007	36.258	0.037	0.037	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.017	0.016	37.226	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	194	VAL	0	0.035	0.009	37.415	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	195	ARG	1	0.906	0.913	31.215	-9.763	-9.763	0.000	0.000	0.000	0.000
184	A	196	LYS	1	0.894	0.949	37.578	-8.129	-8.129	0.000	0.000	0.000	0.000
185	A	197	VAL	0	0.016	0.013	40.977	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.004	-0.003	35.789	0.093	0.093	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.118	-0.048	37.255	0.169	0.169	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.960	-0.986	41.030	6.981	6.981	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.913	-0.958	43.024	7.071	7.071	0.000	0.000	0.000	0.000
190	A	202	GLY	0	-0.028	-0.006	41.524	0.027	0.027	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.806	-0.903	36.020	8.518	8.518	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.050	-0.025	32.361	-0.184	-0.184	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.093	-0.066	35.295	0.307	0.307	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.030	0.007	37.638	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	207	ASP	-1	-0.850	-0.912	40.980	7.342	7.342	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.811	0.899	33.247	-8.994	-8.994	0.000	0.000	0.000	0.000
197	A	209	ILE	0	-0.025	-0.023	39.040	0.081	0.081	0.000	0.000	0.000	0.000
198	A	210	TYR	0	0.016	-0.002	40.856	-0.204	-0.204	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.030	0.013	44.375	0.012	0.012	0.000	0.000	0.000	0.000
200	A	212	ARG	1	0.848	0.922	47.214	-6.518	-6.518	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.037	-0.027	45.973	0.119	0.119	0.000	0.000	0.000	0.000
202	A	214	GLH	0	0.030	0.028	41.127	0.082	0.082	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.022	0.012	36.261	0.000	0.000	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.016	-0.004	35.165	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.057	0.045	36.145	0.221	0.221	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.047	0.004	33.534	0.022	0.022	0.000	0.000	0.000	0.000
207	A	219	GLU	-1	-0.878	-0.935	31.320	10.133	10.133	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.889	-0.929	32.981	8.197	8.197	0.000	0.000	0.000	0.000
209	A	221	LEU	0	0.032	0.008	33.884	0.039	0.039	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.009	0.023	26.807	0.083	0.083	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.806	0.900	30.082	-7.956	-7.956	0.000	0.000	0.000	0.000
212	A	224	PRO	0	-0.013	0.018	29.106	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	225	THR	0	-0.012	-0.033	31.112	-0.434	-0.434	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.803	0.901	32.799	-7.803	-7.803	0.000	0.000	0.000	0.000
215	A	227	ILE	0	0.008	0.014	30.057	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	228	TYR	0	0.002	-0.030	34.661	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	229	VAL	0	0.013	0.012	34.017	-0.197	-0.197	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.912	0.964	33.501	-8.899	-8.899	0.000	0.000	0.000	0.000
219	A	231	PRO	0	0.018	0.004	38.411	-0.187	-0.187	0.000	0.000	0.000	0.000
220	A	232	ILE	0	0.051	0.024	40.873	-0.209	-0.209	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.016	0.000	37.614	-0.144	-0.144	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.873	-0.932	40.644	7.229	7.229	0.000	0.000	0.000	0.000
223	A	235	LEU	0	0.016	0.004	44.022	-0.179	-0.179	0.000	0.000	0.000	0.000
224	A	236	LEU	0	-0.011	-0.008	43.286	-0.168	-0.168	0.000	0.000	0.000	0.000
225	A	237	LYS	1	0.748	0.881	44.130	-6.967	-6.967	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.071	-0.049	47.176	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	239	HIS	0	-0.035	-0.023	50.170	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	240	GLH	0	-0.049	-0.024	50.869	0.097	0.097	0.000	0.000	0.000	0.000
229	A	241	VAL	0	0.044	0.029	47.688	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	242	TYR	0	-0.043	-0.021	50.904	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	243	GLY	0	0.034	0.016	49.074	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	244	MET	0	-0.064	-0.029	43.749	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	245	ALA	0	0.094	0.039	44.238	0.017	0.017	0.000	0.000	0.000	0.000
234	A	246	HIS	0	-0.018	-0.012	35.633	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.073	-0.025	41.289	-0.048	-0.048	0.000	0.000	0.000	0.000
236	A	248	THR	0	0.039	0.013	37.366	0.092	0.092	0.000	0.000	0.000	0.000
237	A	249	GLY	0	-0.003	-0.006	38.996	-0.111	-0.111	0.000	0.000	0.000	0.000
238	A	250	GLY	0	0.049	0.013	40.325	-0.081	-0.081	0.000	0.000	0.000	0.000
239	A	251	GLY	0	-0.008	0.018	43.088	-0.177	-0.177	0.000	0.000	0.000	0.000
240	A	252	PHE	0	0.019	-0.012	44.721	0.002	0.002	0.000	0.000	0.000	0.000
241	A	253	ILE	0	-0.013	-0.004	47.769	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.911	-0.944	45.078	6.635	6.635	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.071	-0.051	42.749	0.060	0.060	0.000	0.000	0.000	0.000
244	A	256	ILE	0	0.027	0.015	46.133	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	257	PRO	0	0.005	-0.004	49.287	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.861	0.931	43.447	-7.106	-7.106	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.040	0.015	47.625	0.107	0.107	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.065	-0.036	49.470	-0.081	-0.081	0.000	0.000	0.000	0.000
249	A	261	PRO	0	0.003	0.026	53.314	0.028	0.028	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.877	-0.949	55.679	5.320	5.320	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.052	-0.026	58.572	-0.056	-0.056	0.000	0.000	0.000	0.000
252	A	264	ILE	0	-0.047	-0.021	57.536	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.024	0.022	57.000	0.081	0.081	0.000	0.000	0.000	0.000
254	A	266	ALA	0	-0.017	-0.023	54.352	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.848	-0.893	56.298	5.344	5.344	0.000	0.000	0.000	0.000
256	A	268	ILE	0	-0.034	-0.023	52.435	0.044	0.044	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.907	-0.959	55.700	5.312	5.312	0.000	0.000	0.000	0.000
258	A	270	LEU	0	0.018	0.008	53.995	0.103	0.103	0.000	0.000	0.000	0.000
259	A	271	GLY	0	-0.028	-0.002	54.382	0.069	0.069	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.043	-0.027	54.110	0.054	0.054	0.000	0.000	0.000	0.000
261	A	273	TRP	0	-0.065	-0.057	47.843	0.055	0.055	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.857	0.919	44.066	-7.037	-7.037	0.000	0.000	0.000	0.000
263	A	275	ILE	0	0.098	0.074	47.028	0.183	0.183	0.000	0.000	0.000	0.000
264	A	276	GLN	0	0.020	0.001	40.853	-0.254	-0.254	0.000	0.000	0.000	0.000
265	A	277	PRO	0	-0.043	-0.030	43.994	-0.071	-0.071	0.000	0.000	0.000	0.000
266	A	278	ILE	0	0.066	0.042	39.656	-0.094	-0.094	0.000	0.000	0.000	0.000
267	A	279	PHE	0	0.016	0.002	41.223	0.022	0.022	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.015	0.012	45.149	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	281	LEU	0	0.051	0.037	43.016	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	282	LEU	0	0.008	-0.010	40.898	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	283	GLN	0	-0.034	-0.006	45.123	0.004	0.004	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.951	-0.981	48.759	6.291	6.291	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.006	0.001	45.513	-0.128	-0.128	0.000	0.000	0.000	0.000
274	A	286	GLY	0	0.022	0.011	47.042	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.749	0.860	47.685	-6.396	-6.396	0.000	0.000	0.000	0.000
276	A	288	LEU	0	0.004	0.023	45.982	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.797	-0.914	50.651	5.688	5.688	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.853	-0.923	51.152	5.901	5.901	0.000	0.000	0.000	0.000
279	A	291	LYS	1	0.830	0.895	51.268	-5.596	-5.596	0.000	0.000	0.000	0.000
280	A	292	GLU	-1	-0.863	-0.926	48.913	6.430	6.430	0.000	0.000	0.000	0.000
281	A	293	MET	0	-0.050	-0.023	45.350	0.212	0.212	0.000	0.000	0.000	0.000
282	A	294	PHE	0	0.035	0.004	46.440	0.183	0.183	0.000	0.000	0.000	0.000
283	A	295	ASN	0	-0.038	-0.006	46.681	-0.099	-0.099	0.000	0.000	0.000	0.000
284	A	296	ILE	0	-0.069	-0.022	42.306	0.163	0.163	0.000	0.000	0.000	0.000
285	A	297	PHE	0	-0.004	-0.017	39.968	0.276	0.276	0.000	0.000	0.000	0.000
286	A	298	ASN	0	0.053	0.030	39.550	-0.287	-0.287	0.000	0.000	0.000	0.000
287	A	299	MET	0	0.031	0.027	43.197	-0.050	-0.050	0.000	0.000	0.000	0.000
288	A	300	GLY	0	0.008	0.011	43.932	-0.143	-0.143	0.000	0.000	0.000	0.000
289	A	301	ILE	0	-0.059	-0.014	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	302	GLY	0	0.020	0.014	40.374	0.039	0.039	0.000	0.000	0.000	0.000
291	A	303	MET	0	-0.020	-0.003	39.621	0.114	0.114	0.000	0.000	0.000	0.000
292	A	304	VAL	0	0.009	0.008	42.970	-0.115	-0.115	0.000	0.000	0.000	0.000
293	A	305	VAL	0	-0.002	0.000	46.220	0.088	0.088	0.000	0.000	0.000	0.000
294	A	306	ALA	0	0.007	0.018	48.336	-0.102	-0.102	0.000	0.000	0.000	0.000
295	A	307	VAL	0	0.008	-0.003	51.433	0.048	0.048	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.900	0.940	54.079	-5.182	-5.182	0.000	0.000	0.000	0.000
297	A	309	GLU	-1	-0.809	-0.889	57.531	5.239	5.239	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.854	-0.922	59.792	5.094	5.094	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.836	-0.905	55.006	5.575	5.575	0.000	0.000	0.000	0.000
300	A	312	ALA	0	-0.025	-0.010	55.071	0.102	0.102	0.000	0.000	0.000	0.000
301	A	313	LYS	1	0.890	0.944	54.951	-5.431	-5.431	0.000	0.000	0.000	0.000
302	A	314	ASP	-1	-0.858	-0.933	54.668	5.574	5.574	0.000	0.000	0.000	0.000
303	A	315	ILE	0	0.033	0.015	49.542	0.126	0.126	0.000	0.000	0.000	0.000
304	A	316	VAL	0	-0.031	-0.013	49.721	0.142	0.142	0.000	0.000	0.000	0.000
305	A	317	ARG	1	0.776	0.855	49.212	-6.099	-6.099	0.000	0.000	0.000	0.000
306	A	318	LEU	0	0.064	0.053	46.770	0.122	0.122	0.000	0.000	0.000	0.000
307	A	319	LEU	0	0.012	0.000	44.434	0.187	0.187	0.000	0.000	0.000	0.000
308	A	320	GLU	-1	-0.850	-0.898	44.731	6.427	6.427	0.000	0.000	0.000	0.000
309	A	321	GLU	-1	-0.877	-0.928	45.498	6.291	6.291	0.000	0.000	0.000	0.000
310	A	322	GLN	0	-0.079	-0.045	41.960	0.174	0.174	0.000	0.000	0.000	0.000
311	A	323	GLY	0	-0.024	0.007	40.767	0.218	0.218	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.818	-0.908	39.616	7.930	7.930	0.000	0.000	0.000	0.000
313	A	325	THR	0	-0.066	-0.048	42.970	-0.116	-0.116	0.000	0.000	0.000	0.000
314	A	326	ALA	0	0.016	0.032	45.771	0.044	0.044	0.000	0.000	0.000	0.000
315	A	327	ARG	1	0.798	0.872	47.955	-6.364	-6.364	0.000	0.000	0.000	0.000
316	A	328	ILE	0	0.022	0.010	51.106	0.063	0.063	0.000	0.000	0.000	0.000
317	A	329	ILE	0	-0.009	-0.006	49.882	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.053	0.019	53.063	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.783	0.871	55.902	-5.203	-5.203	0.000	0.000	0.000	0.000
320	A	332	THR	0	0.038	0.015	56.037	0.005	0.005	0.000	0.000	0.000	0.000
321	A	333	VAL	0	-0.056	-0.023	58.382	-0.105	-0.105	0.000	0.000	0.000	0.000
322	A	334	GLN	0	-0.001	-0.003	60.835	0.026	0.026	0.000	0.000	0.000	0.000
323	A	335	GLY	0	-0.043	-0.030	61.818	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	336	ALA	0	0.033	0.020	57.973	0.022	0.022	0.000	0.000	0.000	0.000
325	A	337	GLY	0	-0.002	0.003	54.589	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	338	VAL	0	-0.033	-0.020	51.635	0.016	0.016	0.000	0.000	0.000	0.000
327	A	339	THR	0	-0.061	-0.046	55.109	-0.031	-0.031	0.000	0.000	0.000	0.000
328	A	340	PHE	0	0.027	0.002	51.952	0.079	0.079	0.000	0.000	0.000	0.000
329	A	341	DSG	0	-0.011	0.012	57.656	-0.065	-0.065	0.000	0.000	0.000	0.000

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