FMO DATABASE

FMODB ID: J2QY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4720117.708735
FMO2-HF: Nuclear repulsion	4593743.414391
FMO2-HF: Total energy	-126374.294344
FMO2-MP2: Total energy	-126736.933461

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.
64.994	70.453	0.683	-2.722	-3.419	0.021

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 : -0.891 / q_NPA : -0.948

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	-0.016	-0.010	2.799	-15.792	-11.787	0.507	-2.304	-2.208	0.021
4	A	16	TYR	0	0.009	0.005	2.731	-7.953	-6.726	0.176	-0.391	-1.012	0.000
5	A	17	GLU	-1	-0.830	-0.934	4.228	23.528	23.755	0.000	-0.027	-0.199	0.000
6	A	18	ALA	0	-0.028	-0.007	6.858	-3.577	-3.577	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.006	0.010	6.588	-3.145	-3.145	0.000	0.000	0.000	0.000
8	A	20	SER	0	0.055	0.024	8.196	-2.938	-2.938	0.000	0.000	0.000	0.000
9	A	21	ARG	1	0.882	0.942	9.910	-24.046	-24.046	0.000	0.000	0.000	0.000
10	A	22	MET	0	0.033	0.024	11.721	-2.361	-2.361	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.915	0.976	10.924	-23.603	-23.603	0.000	0.000	0.000	0.000
12	A	24	LYS	1	0.847	0.930	14.323	-16.643	-16.643	0.000	0.000	0.000	0.000
13	A	25	HIS	0	0.003	-0.018	16.262	-1.572	-1.572	0.000	0.000	0.000	0.000
14	A	26	VAL	0	0.074	0.069	17.797	-0.709	-0.709	0.000	0.000	0.000	0.000
15	A	27	GLN	0	0.028	0.015	19.582	-0.602	-0.602	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.108	-0.049	22.024	-0.598	-0.598	0.000	0.000	0.000	0.000
17	A	29	THR	0	-0.037	-0.029	23.152	-0.304	-0.304	0.000	0.000	0.000	0.000
18	A	30	MET	0	-0.053	-0.004	23.133	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.804	0.865	26.497	-9.295	-9.295	0.000	0.000	0.000	0.000
20	A	32	LYS	1	0.917	0.965	29.415	-8.152	-8.152	0.000	0.000	0.000	0.000
21	A	33	GLU	-1	-0.769	-0.865	31.268	8.717	8.717	0.000	0.000	0.000	0.000
22	A	34	VAL	0	-0.037	-0.003	25.115	0.014	0.014	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.050	-0.038	27.806	0.035	0.035	0.000	0.000	0.000	0.000
24	A	36	GLY	0	-0.008	-0.027	24.501	0.234	0.234	0.000	0.000	0.000	0.000
25	A	37	GLY	0	0.059	0.029	21.127	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	38	LEU	0	-0.057	-0.017	17.418	0.300	0.300	0.000	0.000	0.000	0.000
27	A	39	GLY	0	0.012	0.011	16.106	1.068	1.068	0.000	0.000	0.000	0.000
28	A	40	GLY	0	-0.006	-0.003	17.505	-0.865	-0.865	0.000	0.000	0.000	0.000
29	A	41	PHE	0	-0.022	-0.022	17.593	0.570	0.570	0.000	0.000	0.000	0.000
30	A	42	GLY	0	0.036	0.007	20.634	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.000	0.022	22.204	-0.370	-0.370	0.000	0.000	0.000	0.000
32	A	44	MET	0	0.001	0.007	23.581	-0.457	-0.457	0.000	0.000	0.000	0.000
33	A	45	PHE	0	0.061	0.024	27.133	0.072	0.072	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.858	-0.911	29.949	8.287	8.287	0.000	0.000	0.000	0.000
35	A	47	LEU	0	0.001	-0.009	33.250	-0.089	-0.089	0.000	0.000	0.000	0.000
36	A	48	SER	0	-0.045	-0.047	36.465	-0.296	-0.296	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.790	0.903	36.166	-8.358	-8.358	0.000	0.000	0.000	0.000
38	A	50	PHE	0	0.019	-0.012	35.349	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.049	-0.009	40.642	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.044	0.033	41.475	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.818	-0.919	44.849	6.275	6.275	0.000	0.000	0.000	0.000
42	A	54	GLU	-1	-0.882	-0.914	46.882	6.092	6.092	0.000	0.000	0.000	0.000
43	A	55	PRO	0	0.004	0.007	41.248	0.006	0.006	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.006	0.000	41.252	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.032	-0.009	34.961	0.091	0.091	0.000	0.000	0.000	0.000
46	A	58	VAL	0	0.030	0.019	37.322	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	59	SER	0	-0.003	0.002	32.449	0.220	0.220	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.030	0.012	32.261	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.085	-0.058	28.025	0.311	0.311	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.834	-0.924	29.185	9.352	9.352	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.006	0.001	27.270	0.486	0.486	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.009	0.002	25.582	-0.325	-0.325	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.072	0.044	28.125	-0.414	-0.414	0.000	0.000	0.000	0.000
54	A	66	THR	0	-0.079	-0.070	28.966	0.165	0.165	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.768	0.867	29.770	-9.804	-9.804	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.054	0.031	23.469	0.016	0.016	0.000	0.000	0.000	0.000
57	A	69	MET	0	0.062	0.067	26.131	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.021	-0.019	28.187	0.042	0.042	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.012	-0.007	24.345	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	72	PHE	0	-0.006	-0.001	22.716	0.394	0.394	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.051	-0.017	24.613	0.081	0.081	0.000	0.000	0.000	0.000
62	A	74	ALA	0	-0.043	-0.019	27.196	0.007	0.007	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.858	-0.909	20.945	15.334	15.334	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.837	0.931	22.222	-10.504	-10.504	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.052	0.006	19.523	-0.330	-0.330	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.846	-0.909	20.679	13.305	13.305	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.022	-0.013	21.971	-0.209	-0.209	0.000	0.000	0.000	0.000
68	A	80	ILE	0	0.043	0.035	23.134	-0.301	-0.301	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.034	0.012	23.090	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.011	-0.022	23.979	-0.171	-0.171	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.726	-0.845	27.220	9.754	9.754	0.000	0.000	0.000	0.000
72	A	84	ALA	0	-0.017	0.003	25.358	-0.273	-0.273	0.000	0.000	0.000	0.000
73	A	85	VAL	0	0.002	-0.009	25.453	-0.278	-0.278	0.000	0.000	0.000	0.000
74	A	86	ALA	0	-0.013	-0.010	28.065	-0.316	-0.316	0.000	0.000	0.000	0.000
75	A	87	MET	0	0.007	0.013	31.187	-0.413	-0.413	0.000	0.000	0.000	0.000
76	A	88	CYS	0	-0.034	0.007	29.396	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.000	-0.009	31.060	-0.275	-0.275	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.036	-0.044	33.156	-0.245	-0.245	0.000	0.000	0.000	0.000
79	A	91	ASP	-1	-0.844	-0.913	35.452	8.033	8.033	0.000	0.000	0.000	0.000
80	A	92	ILE	0	-0.064	-0.015	33.779	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	93	VAL	0	-0.011	-0.011	37.100	-0.203	-0.203	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.010	0.011	39.155	-0.233	-0.233	0.000	0.000	0.000	0.000
83	A	95	GLN	0	0.013	-0.001	40.882	-0.282	-0.282	0.000	0.000	0.000	0.000
84	A	96	GLY	0	-0.020	-0.016	42.191	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.064	-0.023	38.565	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.784	-0.887	36.015	8.299	8.299	0.000	0.000	0.000	0.000
87	A	99	PRO	0	-0.010	-0.001	32.338	0.102	0.102	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.026	-0.004	31.475	0.017	0.017	0.000	0.000	0.000	0.000
89	A	101	PHE	0	-0.024	-0.018	26.614	0.241	0.241	0.000	0.000	0.000	0.000
90	A	102	PHE	0	0.029	0.005	23.553	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.048	-0.023	21.987	0.354	0.354	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.872	-0.953	18.449	15.059	15.059	0.000	0.000	0.000	0.000
93	A	105	TYR	0	-0.006	0.003	18.517	0.213	0.213	0.000	0.000	0.000	0.000
94	A	106	ILE	0	-0.006	0.002	16.368	-0.458	-0.458	0.000	0.000	0.000	0.000
95	A	107	ALA	0	-0.007	0.008	17.093	0.910	0.910	0.000	0.000	0.000	0.000
96	A	108	CYS	0	-0.012	-0.023	14.652	-0.132	-0.132	0.000	0.000	0.000	0.000
97	A	109	GLY	0	0.118	0.082	15.919	0.496	0.496	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.906	0.928	10.473	-22.533	-22.533	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.012	-0.008	9.784	-1.865	-1.865	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.839	-0.906	9.161	25.104	25.104	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.008	-0.021	6.420	-2.661	-2.661	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.048	0.010	9.113	-1.302	-1.302	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.908	0.980	12.302	-19.825	-19.825	0.000	0.000	0.000	0.000
104	A	116	ILE	0	0.060	0.023	9.587	-1.194	-1.194	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.930	-0.971	12.518	19.186	19.186	0.000	0.000	0.000	0.000
106	A	118	ASN	0	-0.034	-0.030	14.230	-1.766	-1.766	0.000	0.000	0.000	0.000
107	A	119	ILE	0	0.058	0.054	16.686	-0.861	-0.861	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.040	-0.001	15.439	-0.665	-0.665	0.000	0.000	0.000	0.000
109	A	121	LYS	1	0.831	0.919	18.116	-14.497	-14.497	0.000	0.000	0.000	0.000
110	A	122	GLY	0	0.027	0.005	19.728	-0.662	-0.662	0.000	0.000	0.000	0.000
111	A	123	ILE	0	-0.031	-0.010	19.639	-0.565	-0.565	0.000	0.000	0.000	0.000
112	A	124	SER	0	0.007	-0.016	20.680	-0.279	-0.279	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.765	-0.828	22.789	10.062	10.062	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.039	0.015	25.692	-0.449	-0.449	0.000	0.000	0.000	0.000
115	A	127	CYS	0	-0.013	-0.010	24.908	-0.422	-0.422	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.798	0.872	26.851	-10.516	-10.516	0.000	0.000	0.000	0.000
117	A	129	GLN	0	-0.117	-0.075	28.425	-0.558	-0.558	0.000	0.000	0.000	0.000
118	A	130	ALA	0	0.012	0.004	30.058	-0.342	-0.342	0.000	0.000	0.000	0.000
119	A	131	GLY	0	-0.076	-0.026	30.810	-0.298	-0.298	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.033	-0.007	27.454	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.001	-0.020	25.617	0.249	0.249	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.003	-0.001	19.793	-0.153	-0.153	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.064	-0.024	21.621	0.413	0.413	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.012	-0.016	19.314	0.231	0.231	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.028	0.007	18.326	-0.413	-0.413	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.962	-0.960	14.970	19.266	19.266	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.061	-0.035	12.126	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.036	0.011	13.234	1.002	1.002	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.888	-0.936	8.768	32.881	32.881	0.000	0.000	0.000	0.000
130	A	142	MET	0	-0.102	-0.039	13.253	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	143	PRO	0	0.003	-0.010	15.864	0.337	0.337	0.000	0.000	0.000	0.000
132	A	144	GLY	0	0.015	0.006	17.526	0.206	0.206	0.000	0.000	0.000	0.000
133	A	145	MET	0	-0.085	-0.041	20.121	-0.630	-0.630	0.000	0.000	0.000	0.000
134	A	146	TYR	0	-0.006	-0.008	19.053	-0.446	-0.446	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.012	0.011	19.337	0.830	0.830	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.061	-0.029	16.490	1.018	1.018	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.889	-0.964	18.142	16.982	16.982	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.985	-0.991	20.699	12.628	12.628	0.000	0.000	0.000	0.000
139	A	151	TYR	0	-0.059	-0.047	18.673	0.561	0.561	0.000	0.000	0.000	0.000
140	A	152	ASP	-1	-0.840	-0.926	20.361	11.741	11.741	0.000	0.000	0.000	0.000
141	A	153	LEU	0	-0.067	-0.045	20.755	0.723	0.723	0.000	0.000	0.000	0.000
142	A	154	ALA	0	0.016	0.015	22.697	-0.638	-0.638	0.000	0.000	0.000	0.000
143	A	155	GLY	0	0.024	0.010	23.380	0.554	0.554	0.000	0.000	0.000	0.000
144	A	156	PHE	0	0.007	0.005	25.609	-0.423	-0.423	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.005	0.001	27.055	0.225	0.225	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.020	0.012	29.762	-0.243	-0.243	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.035	0.013	32.133	0.117	0.117	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.051	-0.024	35.192	-0.086	-0.086	0.000	0.000	0.000	0.000
149	A	161	VAL	0	0.034	0.011	38.056	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	162	ASP	-1	-0.760	-0.879	41.742	6.704	6.704	0.000	0.000	0.000	0.000
151	A	163	LYS	1	0.866	0.912	45.078	-6.434	-6.434	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.727	0.855	47.121	-6.241	-6.241	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.798	0.883	45.119	-6.781	-6.781	0.000	0.000	0.000	0.000
154	A	166	ILE	0	-0.003	0.011	44.696	0.105	0.105	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.032	-0.014	45.675	-0.168	-0.168	0.000	0.000	0.000	0.000
156	A	168	THR	0	0.004	-0.012	46.489	0.088	0.088	0.000	0.000	0.000	0.000
157	A	169	GLY	0	0.058	0.035	48.588	0.030	0.030	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.926	-0.959	51.383	5.687	5.687	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.839	0.926	53.101	-5.857	-5.857	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.040	-0.018	53.394	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.889	-0.961	55.732	5.123	5.123	0.000	0.000	0.000	0.000
162	A	174	ALA	0	0.015	-0.004	58.959	0.045	0.045	0.000	0.000	0.000	0.000
163	A	175	GLY	0	-0.026	-0.008	60.689	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	176	HIS	0	-0.074	-0.025	56.406	0.083	0.083	0.000	0.000	0.000	0.000
165	A	177	VAL	0	-0.033	-0.018	55.328	0.017	0.017	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.015	0.007	52.113	0.105	0.105	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.002	0.012	49.010	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.048	0.014	47.618	0.086	0.086	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.012	-0.019	42.744	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.006	-0.018	43.778	0.091	0.091	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.006	0.022	39.880	0.129	0.129	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.056	-0.062	35.187	-0.181	-0.181	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.000	-0.020	38.344	0.014	0.014	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.020	-0.001	36.765	-0.079	-0.079	0.000	0.000	0.000	0.000
175	A	187	HIS	0	0.009	0.024	35.268	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	188	SER	0	0.075	0.039	32.078	0.365	0.365	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.052	0.014	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.083	0.048	36.953	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	191	TYR	0	0.029	-0.026	34.107	-0.121	-0.121	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.058	-0.020	36.290	0.052	0.052	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.019	0.007	37.174	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	194	VAL	0	0.033	0.012	37.423	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	195	ARG	1	0.884	0.918	31.787	-9.671	-9.671	0.000	0.000	0.000	0.000
184	A	196	LYS	1	0.945	0.952	37.633	-8.135	-8.135	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.032	0.015	40.841	-0.136	-0.136	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.007	-0.016	35.653	0.085	0.085	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.109	-0.049	37.157	0.068	0.068	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.943	-0.971	40.838	6.985	6.985	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.959	-0.970	42.523	7.134	7.134	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.037	0.012	41.563	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.805	-0.902	36.248	8.458	8.458	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.014	0.000	32.916	-0.148	-0.148	0.000	0.000	0.000	0.000
193	A	205	SER	0	-0.146	-0.100	35.611	0.302	0.302	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.010	0.016	37.957	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	207	ASP	-1	-0.848	-0.910	41.387	7.313	7.313	0.000	0.000	0.000	0.000
196	A	208	ARG	1	0.824	0.913	33.767	-8.923	-8.923	0.000	0.000	0.000	0.000
197	A	209	ILE	0	-0.051	-0.042	39.387	0.108	0.108	0.000	0.000	0.000	0.000
198	A	210	TYR	0	0.013	0.014	40.997	-0.231	-0.231	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.035	0.003	44.483	0.010	0.010	0.000	0.000	0.000	0.000
200	A	212	ARG	1	0.868	0.938	47.043	-6.460	-6.460	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.011	-0.018	45.827	0.111	0.111	0.000	0.000	0.000	0.000
202	A	214	GLH	0	-0.014	0.018	41.372	0.083	0.083	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.025	0.027	36.484	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.021	-0.001	35.519	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.068	0.041	36.603	0.199	0.199	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.039	0.013	33.610	0.026	0.026	0.000	0.000	0.000	0.000
207	A	219	GLU	-1	-0.869	-0.945	31.870	9.983	9.983	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.873	-0.920	33.571	8.103	8.103	0.000	0.000	0.000	0.000
209	A	221	LEU	0	0.046	0.019	34.034	0.026	0.026	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.050	-0.010	26.949	0.051	0.051	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.827	0.906	30.592	-7.966	-7.966	0.000	0.000	0.000	0.000
212	A	224	PRO	0	-0.023	0.016	29.333	-0.102	-0.102	0.000	0.000	0.000	0.000
213	A	225	THR	0	-0.005	-0.024	31.404	-0.425	-0.425	0.000	0.000	0.000	0.000
214	A	226	LYS	1	0.797	0.901	32.839	-7.831	-7.831	0.000	0.000	0.000	0.000
215	A	227	ILE	0	0.012	0.024	30.120	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	228	TYR	0	-0.025	-0.057	34.734	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	229	VAL	0	0.029	0.014	34.217	-0.186	-0.186	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.951	0.974	33.430	-8.959	-8.959	0.000	0.000	0.000	0.000
219	A	231	PRO	0	0.039	0.002	38.176	-0.171	-0.171	0.000	0.000	0.000	0.000
220	A	232	ILE	0	0.015	0.012	40.673	-0.207	-0.207	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.006	0.001	37.669	-0.134	-0.134	0.000	0.000	0.000	0.000
222	A	234	GLU	-1	-0.879	-0.921	40.967	7.161	7.161	0.000	0.000	0.000	0.000
223	A	235	LEU	0	0.027	-0.002	44.347	-0.177	-0.177	0.000	0.000	0.000	0.000
224	A	236	LEU	0	0.015	0.027	43.522	-0.165	-0.165	0.000	0.000	0.000	0.000
225	A	237	LYS	1	0.772	0.899	44.480	-6.899	-6.899	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.074	-0.055	47.542	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	239	HIS	0	-0.056	-0.037	50.138	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	240	GLH	0	-0.044	-0.013	50.841	0.091	0.091	0.000	0.000	0.000	0.000
229	A	241	VAL	0	0.016	0.007	47.769	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	242	TYR	0	-0.022	-0.015	50.792	0.012	0.012	0.000	0.000	0.000	0.000
231	A	243	GLY	0	0.040	0.007	49.042	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	244	MET	0	-0.063	-0.028	43.868	0.007	0.007	0.000	0.000	0.000	0.000
233	A	245	ALA	0	0.061	0.031	44.648	0.017	0.017	0.000	0.000	0.000	0.000
234	A	246	HIS	0	-0.032	-0.016	36.010	0.000	0.000	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.054	-0.020	41.570	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	248	THR	0	0.029	0.019	37.291	0.094	0.094	0.000	0.000	0.000	0.000
237	A	249	GLY	0	0.018	0.003	39.269	-0.115	-0.115	0.000	0.000	0.000	0.000
238	A	250	GLY	0	0.031	0.010	40.476	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	251	GLY	0	0.013	0.021	43.145	-0.184	-0.184	0.000	0.000	0.000	0.000
240	A	252	PHE	0	0.027	-0.007	44.679	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	253	ILE	0	-0.004	0.007	47.900	-0.068	-0.068	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.938	-0.954	44.940	6.650	6.650	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.080	-0.062	42.869	0.033	0.033	0.000	0.000	0.000	0.000
244	A	256	ILE	0	-0.009	-0.001	46.212	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	257	PRO	0	0.007	-0.004	49.340	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.901	0.961	43.256	-7.128	-7.128	0.000	0.000	0.000	0.000
247	A	259	MET	0	-0.051	0.002	47.917	0.054	0.054	0.000	0.000	0.000	0.000
248	A	260	LEU	0	-0.065	-0.038	49.623	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	261	PRO	0	0.006	0.024	53.372	0.001	0.001	0.000	0.000	0.000	0.000
250	A	262	GLU	-1	-0.877	-0.937	55.598	5.336	5.336	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.049	-0.021	58.604	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	264	ILE	0	-0.054	-0.001	57.384	-0.098	-0.098	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.015	0.025	57.130	0.080	0.080	0.000	0.000	0.000	0.000
254	A	266	ALA	0	-0.012	-0.032	54.634	0.001	0.001	0.000	0.000	0.000	0.000
255	A	267	GLU	-1	-0.848	-0.908	56.569	5.274	5.274	0.000	0.000	0.000	0.000
256	A	268	ILE	0	-0.061	-0.039	52.389	0.053	0.053	0.000	0.000	0.000	0.000
257	A	269	GLU	-1	-0.894	-0.946	55.798	5.264	5.264	0.000	0.000	0.000	0.000
258	A	270	LEU	0	0.019	0.003	54.344	0.081	0.081	0.000	0.000	0.000	0.000
259	A	271	GLY	0	-0.025	0.005	54.384	0.083	0.083	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.043	-0.024	54.419	0.049	0.049	0.000	0.000	0.000	0.000
261	A	273	TRP	0	-0.075	-0.056	48.034	0.037	0.037	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.851	0.924	44.675	-6.982	-6.982	0.000	0.000	0.000	0.000
263	A	275	ILE	0	0.092	0.053	47.219	0.173	0.173	0.000	0.000	0.000	0.000
264	A	276	GLN	0	0.020	0.009	41.206	-0.272	-0.272	0.000	0.000	0.000	0.000
265	A	277	PRO	0	0.030	-0.001	44.331	-0.062	-0.062	0.000	0.000	0.000	0.000
266	A	278	ILE	0	0.041	0.038	39.979	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	279	PHE	0	0.005	-0.016	41.512	0.015	0.015	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.008	-0.003	45.242	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	281	LEU	0	0.048	0.040	43.349	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	282	LEU	0	0.042	0.013	41.222	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	283	GLN	0	-0.019	0.006	45.428	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.939	-0.985	48.942	6.246	6.246	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.026	-0.014	45.565	-0.101	-0.101	0.000	0.000	0.000	0.000
274	A	286	GLY	0	0.015	0.010	47.287	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.748	0.870	47.994	-6.383	-6.383	0.000	0.000	0.000	0.000
276	A	288	LEU	0	-0.019	0.012	46.084	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.810	-0.920	50.736	5.689	5.689	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.843	-0.928	51.377	5.876	5.876	0.000	0.000	0.000	0.000
279	A	291	LYS	1	0.797	0.875	51.505	-5.597	-5.597	0.000	0.000	0.000	0.000
280	A	292	GLU	-1	-0.828	-0.917	49.252	6.421	6.421	0.000	0.000	0.000	0.000
281	A	293	MET	0	-0.017	0.011	45.723	0.198	0.198	0.000	0.000	0.000	0.000
282	A	294	PHE	0	0.018	0.010	46.453	0.196	0.196	0.000	0.000	0.000	0.000
283	A	295	ASN	0	-0.057	-0.032	46.938	-0.106	-0.106	0.000	0.000	0.000	0.000
284	A	296	ILE	0	-0.078	-0.033	42.253	0.154	0.154	0.000	0.000	0.000	0.000
285	A	297	PHE	0	-0.006	-0.010	40.161	0.248	0.248	0.000	0.000	0.000	0.000
286	A	298	ASN	0	0.043	0.012	39.912	-0.269	-0.269	0.000	0.000	0.000	0.000
287	A	299	MET	0	0.010	0.025	43.556	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	300	GLY	0	0.002	0.017	43.885	-0.157	-0.157	0.000	0.000	0.000	0.000
289	A	301	ILE	0	-0.044	-0.013	44.569	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	302	GLY	0	0.024	0.010	40.751	0.038	0.038	0.000	0.000	0.000	0.000
291	A	303	MET	0	-0.012	-0.006	39.736	0.079	0.079	0.000	0.000	0.000	0.000
292	A	304	VAL	0	0.001	0.007	43.347	-0.111	-0.111	0.000	0.000	0.000	0.000
293	A	305	VAL	0	0.014	0.018	46.723	0.081	0.081	0.000	0.000	0.000	0.000
294	A	306	ALA	0	0.009	0.020	48.673	-0.096	-0.096	0.000	0.000	0.000	0.000
295	A	307	VAL	0	0.007	0.001	51.690	0.054	0.054	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.924	0.955	54.166	-5.173	-5.173	0.000	0.000	0.000	0.000
297	A	309	GLU	-1	-0.787	-0.882	57.458	5.232	5.232	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.859	-0.930	59.890	5.076	5.076	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.835	-0.898	55.426	5.523	5.523	0.000	0.000	0.000	0.000
300	A	312	ALA	0	-0.004	-0.008	55.096	0.085	0.085	0.000	0.000	0.000	0.000
301	A	313	LYS	1	0.897	0.944	54.632	-5.411	-5.411	0.000	0.000	0.000	0.000
302	A	314	ASP	-1	-0.866	-0.918	55.014	5.511	5.511	0.000	0.000	0.000	0.000
303	A	315	ILE	0	0.041	0.014	49.907	0.124	0.124	0.000	0.000	0.000	0.000
304	A	316	VAL	0	-0.042	-0.019	50.126	0.130	0.130	0.000	0.000	0.000	0.000
305	A	317	ARG	1	0.799	0.843	49.155	-6.097	-6.097	0.000	0.000	0.000	0.000
306	A	318	LEU	0	0.055	0.065	46.744	0.106	0.106	0.000	0.000	0.000	0.000
307	A	319	LEU	0	0.028	0.009	44.765	0.174	0.174	0.000	0.000	0.000	0.000
308	A	320	GLU	-1	-0.819	-0.892	44.937	6.421	6.421	0.000	0.000	0.000	0.000
309	A	321	GLU	-1	-0.940	-0.951	46.036	6.213	6.213	0.000	0.000	0.000	0.000
310	A	322	GLN	0	-0.096	-0.053	42.209	0.190	0.190	0.000	0.000	0.000	0.000
311	A	323	GLY	0	-0.033	0.003	41.381	0.202	0.202	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.854	-0.907	39.600	7.910	7.910	0.000	0.000	0.000	0.000
313	A	325	THR	0	-0.039	-0.023	43.197	-0.164	-0.164	0.000	0.000	0.000	0.000
314	A	326	ALA	0	0.007	0.022	45.795	0.065	0.065	0.000	0.000	0.000	0.000
315	A	327	ARG	1	0.818	0.888	48.274	-6.351	-6.351	0.000	0.000	0.000	0.000
316	A	328	ILE	0	0.026	0.009	51.348	0.047	0.047	0.000	0.000	0.000	0.000
317	A	329	ILE	0	-0.003	-0.004	49.950	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.038	0.008	53.364	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.753	0.831	56.095	-5.227	-5.227	0.000	0.000	0.000	0.000
320	A	332	THR	0	0.067	0.045	55.870	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	333	VAL	0	-0.031	-0.010	58.456	-0.107	-0.107	0.000	0.000	0.000	0.000
322	A	334	GLN	0	0.016	0.002	60.646	0.028	0.028	0.000	0.000	0.000	0.000
323	A	335	GLY	0	-0.052	-0.047	61.832	-0.043	-0.043	0.000	0.000	0.000	0.000
324	A	336	ALA	0	0.030	0.006	58.073	0.035	0.035	0.000	0.000	0.000	0.000
325	A	337	GLY	0	0.007	0.008	54.446	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	338	VAL	0	-0.031	-0.024	51.660	0.017	0.017	0.000	0.000	0.000	0.000
327	A	339	THR	0	-0.057	-0.037	55.079	-0.025	-0.025	0.000	0.000	0.000	0.000
328	A	340	PHE	0	0.015	0.024	51.905	0.033	0.033	0.000	0.000	0.000	0.000
329	A	341	DSG	0	0.007	0.016	57.609	-0.076	-0.076	0.000	0.000	0.000	0.000

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