FMO DATABASE

FMODB ID: M388Z

Calculation Name: 2BJQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BJQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q7YXK2

Base Structure: X-ray

Registration Date: 2023-03-13

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5181710.912204
FMO2-HF: Nuclear repulsion	5049249.569485
FMO2-HF: Total energy	-132461.342719
FMO2-MP2: Total energy	-132846.769558

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
-19.628	-15.824	18.062	-10.964	-10.899	0.097

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.965

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	7	GLU	-1	-0.924	-0.965	3.156	38.817	41.296	0.073	-1.187	-1.364	0.000
4	A	8	ASP	-1	-0.821	-0.881	5.685	39.342	39.342	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.017	0.015	8.803	-1.591	-1.591	0.000	0.000	0.000	0.000
6	A	10	TRP	0	0.032	0.004	9.779	-2.050	-2.050	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.031	0.012	14.305	-0.476	-0.476	0.000	0.000	0.000	0.000
8	A	12	TYR	0	-0.040	-0.034	17.967	-0.329	-0.329	0.000	0.000	0.000	0.000
9	A	13	ASN	0	-0.018	-0.009	20.741	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.024	-0.014	23.913	0.083	0.083	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.026	-0.020	26.243	0.014	0.014	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.043	0.023	28.225	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.075	-0.026	29.053	-0.406	-0.406	0.000	0.000	0.000	0.000
14	A	18	PRO	0	0.019	0.013	28.382	0.380	0.380	0.000	0.000	0.000	0.000
15	A	19	PHE	0	0.007	0.012	22.555	0.323	0.323	0.000	0.000	0.000	0.000
16	A	20	PRO	0	0.001	0.014	20.643	-0.383	-0.383	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.818	-0.916	21.979	12.908	12.908	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.045	-0.009	19.351	0.032	0.032	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.031	0.032	18.563	1.152	1.152	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.016	0.002	14.166	-0.291	-0.291	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.852	0.911	17.375	-13.365	-13.365	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.032	-0.021	18.086	1.114	1.114	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.968	0.976	18.957	-16.988	-16.988	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.021	0.003	20.647	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.031	-0.007	23.440	-0.968	-0.968	0.000	0.000	0.000	0.000
26	A	30	GLN	0	-0.003	-0.001	25.060	0.195	0.195	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.007	-0.002	26.608	0.399	0.399	0.000	0.000	0.000	0.000
28	A	32	MET	0	-0.029	-0.001	22.336	0.044	0.044	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.043	-0.039	20.088	0.322	0.322	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.019	-0.005	13.919	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.011	0.011	17.330	0.056	0.056	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.028	-0.022	13.570	0.699	0.699	0.000	0.000	0.000	0.000
33	A	37	TRP	0	-0.003	0.001	17.289	-0.719	-0.719	0.000	0.000	0.000	0.000
34	A	38	TYR	0	0.020	0.005	14.823	0.866	0.866	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.944	0.999	20.420	-12.077	-12.077	0.000	0.000	0.000	0.000
36	A	40	PHE	0	-0.018	-0.031	22.818	0.211	0.211	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.017	0.008	21.012	0.058	0.058	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.904	0.955	18.638	-13.913	-13.913	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.009	0.022	14.215	-0.731	-0.731	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.012	-0.006	16.774	0.066	0.066	0.000	0.000	0.000	0.000
41	A	45	HIS	0	0.026	0.027	11.450	-0.854	-0.854	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.011	-0.012	16.843	-0.798	-0.798	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.809	0.913	19.010	-11.592	-11.592	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.025	0.004	21.569	-0.458	-0.458	0.000	0.000	0.000	0.000
45	A	49	TRP	0	-0.027	-0.013	23.474	0.539	0.539	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.022	-0.019	26.338	-0.364	-0.364	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.791	-0.899	29.020	9.056	9.056	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.015	-0.012	32.478	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.041	0.043	31.824	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	54	ASN	0	-0.042	-0.033	30.003	0.409	0.409	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.026	-0.015	24.594	0.137	0.137	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.872	-0.926	27.434	10.011	10.011	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.027	-0.022	24.028	0.572	0.572	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.093	-0.073	24.420	-0.416	-0.416	0.000	0.000	0.000	0.000
55	A	59	PHE	0	0.047	0.024	19.504	0.677	0.677	0.000	0.000	0.000	0.000
56	A	60	PRO	0	-0.043	0.004	22.100	-0.744	-0.744	0.000	0.000	0.000	0.000
57	A	61	TYR	0	0.044	0.001	23.962	0.532	0.532	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.015	-0.012	26.355	-0.500	-0.500	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.910	0.947	28.369	-10.288	-10.288	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.012	0.030	29.914	-0.257	-0.257	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.791	-0.853	27.894	11.317	11.317	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.050	-0.026	27.306	-0.406	-0.406	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.046	0.003	27.360	0.367	0.367	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.046	0.046	29.433	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.090	0.034	29.815	0.247	0.247	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.933	0.958	30.445	-8.269	-8.269	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.897	-0.942	30.868	9.654	9.654	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.049	-0.034	25.166	0.233	0.233	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.011	0.006	26.485	0.439	0.439	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.025	-0.009	28.340	0.054	0.054	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.007	0.010	24.041	-0.326	-0.326	0.000	0.000	0.000	0.000
72	A	76	ILE	0	0.008	0.005	21.330	0.270	0.270	0.000	0.000	0.000	0.000
73	A	77	GLN	0	-0.013	-0.015	15.395	0.338	0.338	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.004	-0.003	18.126	0.060	0.060	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.013	0.006	11.255	0.220	0.220	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.012	-0.009	14.687	-1.315	-1.315	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.002	0.001	14.124	1.825	1.825	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.038	-0.037	14.098	-1.351	-1.351	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.826	-0.902	16.750	13.734	13.734	0.000	0.000	0.000	0.000
80	A	84	GLN	0	-0.028	-0.027	17.760	0.710	0.710	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.833	-0.906	19.805	15.270	15.270	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.038	0.009	16.955	0.761	0.761	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.015	-0.014	16.299	1.155	1.155	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.885	-0.930	17.481	14.216	14.216	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.049	0.048	11.742	-1.259	-1.259	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.000	0.007	11.071	0.412	0.412	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.893	0.941	13.119	-14.120	-14.120	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.828	0.899	14.913	-15.799	-15.799	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.046	-0.026	10.293	0.786	0.786	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.002	0.015	9.003	2.362	2.362	0.000	0.000	0.000	0.000
91	A	95	PHE	0	-0.026	-0.028	7.382	2.657	2.657	0.000	0.000	0.000	0.000
92	A	96	TRP	0	-0.008	-0.010	9.528	-3.079	-3.079	0.000	0.000	0.000	0.000
93	A	97	TYR	0	-0.028	-0.042	9.114	0.826	0.826	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.895	-0.941	12.005	19.453	19.453	0.000	0.000	0.000	0.000
95	A	99	TRP	0	0.006	-0.006	12.730	1.615	1.615	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.813	0.896	13.529	-21.363	-21.363	0.000	0.000	0.000	0.000
97	A	101	PRO	0	0.005	-0.001	14.844	0.620	0.620	0.000	0.000	0.000	0.000
98	A	102	TYR	0	0.085	0.053	12.020	2.080	2.080	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.850	0.912	13.435	-14.149	-14.149	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.794	-0.896	13.675	20.501	20.501	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.851	0.901	9.315	-22.901	-22.901	0.000	0.000	0.000	0.000
102	A	106	VAL	0	-0.030	-0.010	9.381	2.609	2.609	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.044	-0.010	11.216	0.256	0.256	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.851	-0.935	6.302	35.720	35.720	0.000	0.000	0.000	0.000
105	A	109	GLN	0	-0.014	-0.007	6.442	4.098	4.098	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.118	-0.052	9.026	-1.155	-1.155	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.030	-0.011	7.933	-0.319	-0.319	0.000	0.000	0.000	0.000
108	A	112	GLN	0	0.097	0.062	2.212	-9.652	-4.501	4.677	-4.577	-5.250	0.032
109	A	113	LEU	0	-0.044	-0.019	4.966	-6.706	-6.712	-0.001	-0.010	0.017	0.000
110	A	114	VAL	0	0.014	0.022	4.948	7.225	7.321	-0.001	0.000	-0.095	0.000
111	A	115	ARG	1	0.869	0.923	5.642	-41.719	-41.719	0.000	0.000	0.000	0.000
112	A	116	CYS	0	0.012	0.025	7.836	1.902	1.902	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.032	0.011	10.172	-2.469	-2.469	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.011	-0.011	10.317	4.428	4.428	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.004	0.013	12.537	-1.451	-1.451	0.000	0.000	0.000	0.000
116	A	120	THR	0	0.012	-0.020	10.071	2.022	2.022	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.030	0.020	11.548	-2.117	-2.117	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.004	0.004	14.136	0.927	0.927	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.024	-0.003	16.877	-0.984	-0.984	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.031	-0.006	19.962	0.033	0.033	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.849	0.921	22.954	-11.778	-11.778	0.000	0.000	0.000	0.000
122	A	126	THR	0	-0.075	-0.068	26.461	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.906	0.963	28.859	-10.027	-10.027	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.877	-0.914	32.125	9.633	9.633	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.018	-0.009	31.601	-0.208	-0.208	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.933	0.968	29.414	-10.126	-10.126	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.841	-0.898	24.493	12.411	12.411	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.036	-0.029	24.395	-0.178	-0.178	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.019	-0.009	16.877	0.360	0.360	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.001	-0.003	19.916	-0.640	-0.640	0.000	0.000	0.000	0.000
131	A	135	TYR	0	-0.037	-0.026	16.223	0.645	0.645	0.000	0.000	0.000	0.000
132	A	136	ILE	0	0.050	0.015	14.899	-1.243	-1.243	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.751	-0.836	15.120	18.795	18.795	0.000	0.000	0.000	0.000
134	A	138	MET	0	-0.043	-0.047	9.829	0.196	0.196	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.119	-0.066	14.954	0.226	0.226	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.080	-0.066	17.241	-0.686	-0.686	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.889	-0.934	17.045	17.535	17.535	0.000	0.000	0.000	0.000
138	A	142	VAL	0	-0.025	-0.013	19.108	-0.888	-0.888	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.006	0.005	19.649	0.796	0.796	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.007	-0.016	20.689	-0.998	-0.998	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.052	0.011	21.673	0.654	0.654	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.006	0.006	24.105	-0.494	-0.494	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.048	0.019	27.100	0.239	0.239	0.000	0.000	0.000	0.000
144	A	148	SER	0	0.012	0.013	30.045	-0.204	-0.204	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.021	0.011	32.356	-0.308	-0.308	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.928	0.965	31.923	-8.961	-8.961	0.000	0.000	0.000	0.000
147	A	151	SER	0	-0.021	-0.003	26.951	0.299	0.299	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.862	-0.945	27.322	9.948	9.948	0.000	0.000	0.000	0.000
149	A	153	GLN	0	-0.019	-0.027	25.055	0.505	0.505	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.007	0.002	23.852	-0.520	-0.520	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.048	0.031	23.194	0.605	0.605	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.033	0.020	22.998	-0.491	-0.491	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.021	-0.007	22.275	0.580	0.580	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.041	0.007	22.357	0.527	0.527	0.000	0.000	0.000	0.000
155	A	159	ILE	0	0.010	0.010	18.322	0.287	0.287	0.000	0.000	0.000	0.000
156	A	160	GLN	0	-0.031	-0.001	17.351	1.952	1.952	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.859	-0.915	18.269	15.554	15.554	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.052	-0.005	18.790	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.013	-0.007	17.029	1.070	1.070	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.032	0.018	11.823	-0.698	-0.698	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.036	-0.005	10.785	-0.224	-0.224	0.000	0.000	0.000	0.000
162	A	166	PHE	0	0.024	0.001	7.879	2.921	2.921	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.858	0.902	1.735	-98.356	-102.272	13.314	-5.190	-4.207	0.065
164	A	168	ASN	0	-0.025	-0.027	7.713	4.228	4.228	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.043	0.010	5.298	-1.760	-1.760	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.883	0.949	8.728	-27.526	-27.526	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.016	0.009	12.337	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.008	0.018	15.264	-0.292	-0.292	0.000	0.000	0.000	0.000
169	A	173	PRO	0	-0.009	-0.008	17.396	-0.751	-0.751	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.935	0.959	20.412	-15.457	-15.457	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.006	0.008	23.810	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	176	ILE	0	-0.033	-0.008	23.742	-0.260	-0.260	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.849	0.928	27.767	-9.851	-9.851	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.017	0.013	25.736	0.287	0.287	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.034	0.002	28.783	-0.528	-0.528	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.906	-0.938	26.233	11.995	11.995	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.810	-0.877	28.922	9.899	9.899	0.000	0.000	0.000	0.000
178	A	182	THR	0	-0.022	-0.008	25.769	0.565	0.565	0.000	0.000	0.000	0.000
179	A	183	TRP	0	-0.013	-0.007	26.927	-0.521	-0.521	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.013	0.001	25.500	0.521	0.521	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.800	-0.878	24.094	12.685	12.685	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.022	-0.001	26.103	0.244	0.244	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.812	0.888	25.757	-12.221	-12.221	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.052	-0.035	30.504	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.802	0.890	33.623	-8.192	-8.192	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.759	-0.864	28.811	11.090	11.090	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.068	-0.045	29.966	-0.377	-0.377	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.073	0.026	31.913	0.237	0.237	0.000	0.000	0.000	0.000
189	A	193	PRO	0	0.032	0.027	30.104	0.022	0.022	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.001	-0.016	31.763	0.048	0.048	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.017	-0.017	30.254	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.820	0.900	23.897	-12.444	-12.444	0.000	0.000	0.000	0.000
193	A	197	ASN	0	-0.031	-0.015	30.451	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	198	PRO	0	0.009	0.015	33.637	0.031	0.031	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.026	0.014	34.940	-0.310	-0.310	0.000	0.000	0.000	0.000
196	A	200	ALA	0	-0.009	-0.006	37.564	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.037	-0.002	41.099	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.014	-0.009	43.695	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	203	GLY	0	-0.054	-0.022	43.413	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.758	0.858	44.444	-6.595	-6.595	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.861	0.939	46.565	-6.678	-6.678	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.007	-0.005	47.166	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.941	0.985	49.667	-5.668	-5.668	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.018	-0.014	49.172	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.730	-0.872	49.678	6.388	6.388	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.886	-0.906	49.269	6.476	6.476	0.000	0.000	0.000	0.000
207	A	211	GLY	0	-0.025	-0.008	52.226	-0.081	-0.081	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.095	-0.059	50.421	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.883	-0.943	51.236	6.256	6.256	0.000	0.000	0.000	0.000
210	A	214	MET	0	-0.020	-0.007	45.967	0.154	0.154	0.000	0.000	0.000	0.000
211	A	215	PHE	0	0.007	-0.002	42.542	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	216	GLN	0	0.069	0.047	42.415	0.025	0.025	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.002	-0.011	37.419	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.019	0.013	36.139	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.001	0.006	34.791	0.323	0.323	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.039	-0.012	31.431	-0.247	-0.247	0.000	0.000	0.000	0.000
217	A	221	TRP	0	0.011	-0.003	33.108	0.280	0.280	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.003	-0.016	31.046	0.102	0.102	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.817	-0.911	34.667	7.946	7.946	0.000	0.000	0.000	0.000
220	A	224	HIS	0	-0.029	-0.021	37.500	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	225	GLY	0	-0.033	-0.017	35.005	-0.128	-0.128	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.099	-0.049	35.878	0.053	0.053	0.000	0.000	0.000	0.000
223	A	227	PRO	0	-0.017	0.000	34.665	0.080	0.080	0.000	0.000	0.000	0.000
224	A	228	VAL	0	0.020	0.010	36.315	-0.298	-0.298	0.000	0.000	0.000	0.000
225	A	229	PHE	0	-0.027	-0.026	35.223	0.237	0.237	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.012	-0.010	38.511	-0.267	-0.267	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.728	0.855	39.615	-7.014	-7.014	0.000	0.000	0.000	0.000
228	A	232	ALA	0	0.031	0.003	36.659	0.049	0.049	0.000	0.000	0.000	0.000
229	A	233	TYR	0	-0.005	-0.015	38.598	-0.054	-0.054	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.017	0.034	38.489	0.087	0.087	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.720	-0.852	39.823	7.803	7.803	0.000	0.000	0.000	0.000
232	A	236	SER	0	0.012	-0.011	41.671	0.053	0.053	0.000	0.000	0.000	0.000
233	A	237	ALA	0	-0.052	-0.013	39.919	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.891	-0.924	36.802	8.561	8.561	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.763	0.874	34.202	-8.655	-8.655	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.005	-0.012	33.940	-0.256	-0.256	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.015	0.001	36.509	0.071	0.071	0.000	0.000	0.000	0.000
238	A	242	ALA	0	0.007	-0.016	37.032	0.120	0.120	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.048	-0.029	39.157	-0.163	-0.163	0.000	0.000	0.000	0.000
240	A	244	PHE	0	0.037	0.024	35.926	0.038	0.038	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.053	0.031	41.533	-0.122	-0.122	0.000	0.000	0.000	0.000
242	A	246	TRP	0	-0.025	-0.007	42.511	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.038	0.034	44.738	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	248	GLY	0	-0.048	-0.039	46.854	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	249	GLN	0	-0.046	-0.016	45.233	-0.160	-0.160	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.829	-0.897	45.483	6.870	6.870	0.000	0.000	0.000	0.000
247	A	251	ASN	0	-0.031	-0.028	40.475	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.015	-0.009	41.627	0.103	0.103	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.007	0.026	41.206	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.009	-0.020	37.375	0.172	0.172	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.834	-0.908	36.357	8.186	8.186	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.031	0.008	34.633	0.180	0.180	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.023	0.027	32.592	0.249	0.249	0.000	0.000	0.000	0.000
254	A	258	SER	0	0.015	-0.014	27.601	0.073	0.073	0.000	0.000	0.000	0.000
255	A	259	PHE	0	-0.005	-0.012	29.984	-0.298	-0.298	0.000	0.000	0.000	0.000
256	A	260	GLN	0	0.052	0.028	27.591	0.319	0.319	0.000	0.000	0.000	0.000
257	A	261	MET	0	-0.028	-0.010	30.102	-0.493	-0.493	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.023	0.015	30.544	0.376	0.376	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.037	-0.028	28.575	-0.265	-0.265	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.021	0.007	31.105	0.168	0.168	0.000	0.000	0.000	0.000
261	A	265	PRO	0	0.010	0.005	26.859	-0.228	-0.228	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.856	-0.938	28.328	10.861	10.861	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.021	-0.018	30.223	0.055	0.055	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.871	-0.919	32.685	8.975	8.975	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.066	-0.025	27.222	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.010	0.014	30.972	0.289	0.289	0.000	0.000	0.000	0.000
267	A	271	GLY	0	-0.050	-0.031	32.701	-0.247	-0.247	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.053	-0.028	31.894	-0.218	-0.218	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.826	-0.898	36.838	7.839	7.839	0.000	0.000	0.000	0.000
270	A	274	TYR	0	0.013	-0.035	33.453	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.804	0.879	39.819	-7.847	-7.847	0.000	0.000	0.000	0.000
272	A	276	TRP	0	0.003	0.016	41.111	0.027	0.027	0.000	0.000	0.000	0.000
273	A	277	ILE	0	0.014	0.004	45.435	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	278	PRO	0	0.021	0.016	48.019	0.064	0.064	0.000	0.000	0.000	0.000
275	A	279	TYR	0	0.011	-0.018	46.567	0.062	0.062	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.849	0.881	49.601	-5.882	-5.882	0.000	0.000	0.000	0.000
277	A	281	GLU	-1	-0.951	-0.977	51.000	6.326	6.326	0.000	0.000	0.000	0.000
278	A	282	ALA	0	0.032	0.028	46.172	0.048	0.048	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.820	0.908	47.057	-6.264	-6.264	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.034	-0.011	48.700	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	285	GLY	0	-0.059	-0.017	47.926	-0.058	-0.058	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.030	0.014	47.838	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	287	PRO	0	-0.019	-0.032	43.567	0.089	0.089	0.000	0.000	0.000	0.000
284	A	288	PHE	0	-0.040	0.004	41.866	0.183	0.183	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.893	0.942	41.304	-7.407	-7.407	0.000	0.000	0.000	0.000
286	A	290	PRO	0	0.027	-0.002	41.293	0.148	0.148	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.017	0.003	34.672	0.110	0.110	0.000	0.000	0.000	0.000
288	A	292	HIS	0	-0.060	-0.037	36.869	-0.139	-0.139	0.000	0.000	0.000	0.000
289	A	293	VAL	0	0.033	0.026	32.909	0.309	0.309	0.000	0.000	0.000	0.000
290	A	294	GLY	0	0.016	0.008	35.398	-0.183	-0.183	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.868	-0.950	37.169	7.510	7.510	0.000	0.000	0.000	0.000
292	A	296	CYS	0	-0.059	0.007	38.859	-0.309	-0.309	0.000	0.000	0.000	0.000
293	A	297	THR	0	0.019	-0.006	39.272	0.165	0.165	0.000	0.000	0.000	0.000
294	A	298	PRO	0	0.001	0.008	38.421	-0.175	-0.175	0.000	0.000	0.000	0.000
295	A	299	CYS	0	-0.032	-0.014	41.248	-0.188	-0.188	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.003	0.009	44.999	0.044	0.044	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.011	0.006	47.283	-0.147	-0.147	0.000	0.000	0.000	0.000
298	A	302	LYS	1	0.834	0.906	50.244	-6.017	-6.017	0.000	0.000	0.000	0.000
299	A	303	ASP	-1	-0.775	-0.856	53.520	5.887	5.887	0.000	0.000	0.000	0.000
300	A	304	ALA	0	-0.005	-0.018	56.617	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	305	ASN	0	0.007	0.022	58.545	0.030	0.030	0.000	0.000	0.000	0.000
302	A	306	GLY	0	-0.001	-0.012	57.214	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	307	THR	0	-0.006	-0.017	53.439	0.077	0.077	0.000	0.000	0.000	0.000
304	A	308	GLU	-1	-0.763	-0.849	50.093	6.352	6.352	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.752	0.831	47.859	-6.232	-6.232	0.000	0.000	0.000	0.000
306	A	310	LEU	0	-0.067	-0.020	40.689	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	311	GLY	0	0.024	0.002	43.260	0.055	0.055	0.000	0.000	0.000	0.000
308	A	312	ASN	0	0.038	0.016	40.948	0.376	0.376	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.039	-0.024	43.247	-0.235	-0.235	0.000	0.000	0.000	0.000
310	A	314	HIS	0	0.039	0.027	42.730	0.048	0.048	0.000	0.000	0.000	0.000
311	A	315	MET	0	-0.007	-0.026	41.651	-0.229	-0.229	0.000	0.000	0.000	0.000
312	A	316	GLY	0	0.019	0.032	45.258	-0.121	-0.121	0.000	0.000	0.000	0.000
313	A	317	MET	0	-0.107	-0.067	45.709	-0.199	-0.199	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.814	-0.875	48.372	6.292	6.292	0.000	0.000	0.000	0.000
315	A	319	LYS	1	0.943	0.969	48.574	-6.479	-6.479	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.012	-0.006	47.531	0.186	0.186	0.000	0.000	0.000	0.000
317	A	321	THR	0	-0.026	-0.026	45.039	-0.153	-0.153	0.000	0.000	0.000	0.000
318	A	322	ALA	0	0.017	-0.007	45.367	0.176	0.176	0.000	0.000	0.000	0.000
319	A	323	GLY	0	0.016	0.019	45.327	-0.136	-0.136	0.000	0.000	0.000	0.000
320	A	324	LEU	0	0.040	0.015	46.678	-0.037	-0.037	0.000	0.000	0.000	0.000
321	A	325	ALA	0	-0.020	-0.006	50.198	-0.092	-0.092	0.000	0.000	0.000	0.000
322	A	326	GLY	0	-0.007	-0.016	49.486	-0.134	-0.134	0.000	0.000	0.000	0.000
323	A	327	LYS	1	0.851	0.933	50.170	-6.040	-6.040	0.000	0.000	0.000	0.000
324	A	328	ASP	-1	-0.787	-0.899	47.573	6.664	6.664	0.000	0.000	0.000	0.000
325	A	329	SER	0	-0.018	-0.015	49.035	0.010	0.010	0.000	0.000	0.000	0.000
326	A	330	ALA	0	-0.002	0.013	50.932	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	331	VAL	0	-0.007	0.007	51.606	-0.168	-0.168	0.000	0.000	0.000	0.000
328	A	332	SER	0	0.021	-0.003	52.091	0.152	0.152	0.000	0.000	0.000	0.000
329	A	333	GLY	0	-0.006	0.009	54.222	-0.119	-0.119	0.000	0.000	0.000	0.000
330	A	334	PRO	0	0.041	-0.009	55.354	0.088	0.088	0.000	0.000	0.000	0.000
331	A	335	ALA	0	0.019	0.020	56.435	0.029	0.029	0.000	0.000	0.000	0.000
332	A	336	VAL	0	0.029	0.019	50.971	0.039	0.039	0.000	0.000	0.000	0.000
333	A	337	GLY	0	-0.029	-0.006	51.739	0.123	0.123	0.000	0.000	0.000	0.000
334	A	338	ASP	-1	-0.854	-0.921	53.183	5.845	5.845	0.000	0.000	0.000	0.000
335	A	339	PHE	0	0.000	0.011	49.752	0.008	0.008	0.000	0.000	0.000	0.000
336	A	340	LEU	0	-0.032	-0.013	47.551	0.062	0.062	0.000	0.000	0.000	0.000
337	A	341	VAL	0	0.041	0.015	44.157	0.052	0.052	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.009	0.005	37.708	-0.051	-0.051	0.000	0.000	0.000	0.000
339	A	343	CYS	0	-0.027	0.012	41.124	0.055	0.055	0.000	0.000	0.000	0.000
340	A	344	ARG	1	0.847	0.924	32.316	-9.740	-9.740	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)