FMO DATABASE

FMODB ID: 521JZ

Calculation Name: 2GHB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GHB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0T1

Base Structure: X-ray

Registration Date: 2023-09-20

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6011766.561684
FMO2-HF: Nuclear repulsion	5868480.200091
FMO2-HF: Total energy	-143286.361592
FMO2-MP2: Total energy	-143706.983656

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.218	0.588	-0.018	-0.669	-1.119	0.003

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.020

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	6	LYS	1	0.938	0.956	3.811	4.201	5.819	-0.017	-0.661	-0.940	0.003
4	A	7	LEU	0	-0.042	-0.012	5.720	0.315	0.315	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.020	-0.019	9.409	0.022	0.022	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.040	-0.024	11.332	0.096	0.096	0.000	0.000	0.000	0.000
7	A	10	TRP	0	0.019	0.008	14.877	0.066	0.066	0.000	0.000	0.000	0.000
8	A	11	CYS	0	-0.028	-0.024	17.877	0.026	0.026	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.042	0.016	20.424	0.014	0.014	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.880	-0.954	22.528	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.943	0.969	23.736	0.099	0.099	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.027	0.019	21.722	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.057	0.032	17.967	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.897	-0.941	18.433	0.090	0.090	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.072	-0.036	19.264	0.058	0.058	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.017	-0.012	16.922	0.039	0.039	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.023	-0.003	11.745	-0.170	-0.170	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.957	0.970	14.446	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.025	-0.002	15.893	0.091	0.091	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.043	0.005	12.846	0.017	0.017	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.881	-0.929	11.367	0.782	0.782	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.972	-0.991	12.252	0.572	0.572	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.017	-0.017	10.981	0.095	0.095	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.885	0.930	5.000	-4.048	-4.048	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.067	-0.030	9.613	0.493	0.493	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.880	0.946	12.005	-0.488	-0.488	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.057	-0.037	10.893	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.019	0.004	7.543	-0.283	-0.283	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.081	-0.029	5.551	0.333	0.333	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.864	-0.918	4.484	1.719	1.907	-0.001	-0.008	-0.179	0.000
31	A	34	VAL	0	-0.009	-0.007	6.356	-0.855	-0.855	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.835	-0.899	8.657	-1.599	-1.599	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.013	-0.019	10.183	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.002	0.004	14.015	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	38	TYR	0	0.007	-0.004	16.448	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.050	-0.013	19.142	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.065	0.042	21.908	0.014	0.014	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.077	0.009	25.367	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.011	-0.018	27.038	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.909	-0.955	24.521	-0.365	-0.365	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.032	-0.006	21.850	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.891	0.955	23.669	0.293	0.293	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.015	-0.004	25.850	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.949	0.970	21.692	0.475	0.475	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.003	0.015	18.682	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.014	-0.011	22.314	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.012	-0.003	23.388	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.011	0.001	18.839	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.024	-0.007	19.005	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.063	-0.035	19.732	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.921	-0.945	19.926	-0.737	-0.737	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.061	-0.023	16.077	-0.089	-0.089	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.063	-0.040	13.500	-0.186	-0.186	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.025	0.002	16.068	0.080	0.080	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.020	0.013	13.987	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.739	-0.840	11.145	-2.080	-2.080	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.053	-0.023	14.393	0.137	0.137	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.010	0.016	16.947	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.008	0.017	19.756	0.039	0.039	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.012	-0.015	22.856	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.014	0.006	26.206	0.022	0.022	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.048	-0.004	29.614	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.900	-0.959	31.218	-0.231	-0.231	0.000	0.000	0.000	0.000
64	A	67	TRP	0	-0.066	-0.044	25.414	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.026	0.024	28.444	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.026	0.026	30.091	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.866	-0.934	30.385	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.014	-0.022	25.001	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.011	0.002	27.219	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.056	-0.025	28.882	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.018	-0.005	28.173	0.010	0.010	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.034	-0.006	26.336	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.024	-0.028	22.881	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.019	0.000	21.951	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.856	-0.931	20.626	-0.655	-0.655	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.064	-0.033	23.089	0.035	0.035	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.006	0.008	22.596	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.020	-0.007	23.416	0.043	0.043	0.000	0.000	0.000	0.000
79	A	82	ASN	0	0.044	0.006	26.263	0.010	0.010	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.032	0.009	25.709	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.016	-0.003	28.196	0.007	0.007	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.834	-0.931	27.813	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.051	0.031	28.368	0.007	0.007	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.940	0.989	31.018	0.043	0.043	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.073	-0.037	32.132	0.013	0.013	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.004	0.009	27.650	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	TYR	0	0.034	0.004	33.693	0.005	0.005	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.909	-0.959	35.518	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.007	-0.002	36.704	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.069	0.029	32.835	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.015	-0.011	30.767	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.016	-0.004	32.954	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.023	0.012	33.787	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.008	0.006	27.101	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.029	-0.023	30.143	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.005	-0.012	32.028	0.011	0.011	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.026	0.020	33.328	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.008	-0.007	35.279	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.869	0.941	28.730	0.362	0.362	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.033	0.032	28.132	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.007	-0.009	26.304	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.052	0.016	24.833	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.045	-0.012	23.945	0.034	0.034	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.025	0.022	25.844	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.015	-0.011	25.495	0.021	0.021	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.012	0.005	28.396	0.022	0.022	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.073	-0.021	31.521	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.914	-0.958	34.910	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.011	-0.001	37.604	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.008	0.015	41.298	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.027	-0.012	44.722	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.026	0.024	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.019	-0.006	46.538	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.009	0.002	50.482	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.059	0.023	53.397	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.946	0.966	51.994	0.011	0.011	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.921	-0.950	56.921	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.097	-0.041	59.219	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.039	-0.034	57.978	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	PRO	0	-0.010	-0.004	57.800	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.956	-0.988	56.938	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.051	-0.008	53.534	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.014	0.013	56.467	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.946	0.964	56.023	0.020	0.020	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.030	-0.018	56.503	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.006	-0.010	56.557	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.875	-0.934	59.108	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.828	-0.922	60.711	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.000	-0.011	56.525	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.040	-0.017	60.332	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.994	-0.992	63.098	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.007	-0.001	61.105	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.036	-0.025	61.415	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.912	0.947	63.130	0.038	0.038	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.012	0.000	66.868	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	ILE	0	-0.032	-0.002	62.580	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.848	-0.940	64.549	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-1.111	-1.055	66.931	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.895	-0.947	68.884	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.055	-0.025	65.880	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.006	-0.006	68.243	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.027	-0.007	66.691	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-1.006	-0.990	65.404	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.036	-0.021	61.208	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.803	0.899	59.894	0.050	0.050	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.072	0.034	60.345	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.048	-0.046	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.030	0.025	55.422	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.020	-0.015	51.390	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.035	-0.029	50.915	0.003	0.003	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.065	0.023	52.948	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.011	-0.008	55.116	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.902	-0.937	47.481	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.038	-0.018	46.644	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.024	-0.020	41.269	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.051	0.011	45.743	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.026	0.025	49.275	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.033	-0.013	47.282	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.011	0.014	47.758	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.050	0.019	49.635	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.046	-0.017	51.025	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.033	-0.028	45.439	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.016	0.024	50.007	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.089	-0.065	51.756	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.012	0.001	51.787	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.008	0.004	51.974	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.141	-0.111	47.124	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.026	0.011	44.799	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.009	-0.006	42.351	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.958	1.000	44.613	0.118	0.118	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.014	0.010	38.854	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.031	-0.036	42.326	0.009	0.009	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.889	-0.952	40.579	-0.164	-0.164	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.881	0.926	38.037	0.186	0.186	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.003	0.020	38.456	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.008	0.013	38.982	0.012	0.012	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.841	-0.924	41.165	-0.169	-0.169	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.027	-0.028	41.834	0.008	0.008	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.012	-0.001	44.761	0.005	0.005	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.887	-0.896	47.621	-0.118	-0.118	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.021	-0.015	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.017	0.006	49.782	0.005	0.005	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.020	-0.031	48.639	0.004	0.004	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.032	0.008	52.503	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.034	-0.009	53.211	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.885	-0.963	56.830	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.035	0.020	55.597	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.031	0.001	53.903	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.044	-0.021	55.376	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.946	0.973	58.529	0.064	0.064	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.032	0.023	55.751	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.014	0.002	55.682	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.894	0.953	57.927	0.066	0.066	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.008	0.028	56.955	0.003	0.003	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.025	0.012	56.322	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.810	0.894	59.063	0.061	0.061	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.862	0.928	62.366	0.049	0.049	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.011	0.008	58.412	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.025	0.001	61.139	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.891	-0.949	63.677	-0.054	-0.054	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.915	-0.963	66.003	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.017	-0.003	66.557	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	ILE	0	0.006	0.024	61.090	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.085	-0.047	57.408	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.794	-0.898	60.722	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.046	-0.033	60.181	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.136	-0.061	59.606	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.751	-0.854	56.624	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.018	-0.030	52.888	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	TYR	0	0.056	0.026	45.727	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	GLN	0	-0.011	-0.008	50.633	0.005	0.005	0.000	0.000	0.000	0.000
212	A	215	ILE	0	0.011	0.007	51.695	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	MET	0	0.020	0.034	49.001	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.891	-0.909	48.059	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.052	-0.046	50.946	0.005	0.005	0.000	0.000	0.000	0.000
216	A	219	MET	0	0.063	0.031	53.134	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.025	-0.003	51.277	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.834	0.923	49.590	0.054	0.054	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.940	-0.971	52.586	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.006	0.007	55.786	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.009	0.007	57.702	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.011	0.001	56.054	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.040	0.032	56.922	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	MET	0	-0.050	-0.015	55.144	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.005	0.009	50.041	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.010	-0.007	48.865	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ASN	0	0.063	0.005	46.018	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.043	0.019	42.700	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	PRO	0	-0.041	-0.024	39.075	0.004	0.004	0.000	0.000	0.000	0.000
230	A	233	TRP	0	-0.010	-0.012	39.291	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.001	0.018	40.550	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.025	0.028	42.842	0.004	0.004	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.768	0.866	40.731	0.032	0.032	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.025	0.009	43.527	0.005	0.005	0.000	0.000	0.000	0.000
235	A	238	TYR	0	0.024	-0.035	46.142	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.938	0.972	42.471	0.016	0.016	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.893	-0.933	44.702	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.045	-0.014	47.740	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	GLY	0	-0.046	-0.017	50.710	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.009	0.011	51.668	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.892	-0.944	51.726	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.087	-0.071	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	GLY	0	-0.012	-0.002	50.147	0.004	0.004	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.033	-0.025	45.288	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.020	-0.009	48.546	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.002	-0.013	47.678	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.023	-0.006	48.429	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	PRO	0	-0.001	0.017	51.162	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.880	-0.946	53.183	-0.055	-0.055	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.070	-0.032	53.704	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.816	-0.888	56.777	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.025	-0.001	57.560	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.020	-0.003	55.600	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.072	-0.026	54.368	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.029	0.024	49.780	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	ALA	0	0.052	0.022	50.382	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.823	0.906	46.347	0.085	0.085	0.000	0.000	0.000	0.000
258	A	261	PRO	0	0.047	0.036	44.036	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.049	0.015	41.880	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.059	-0.014	37.121	0.006	0.006	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.009	0.008	36.263	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.036	-0.021	31.187	0.012	0.012	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.003	0.008	28.426	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.031	-0.012	26.627	0.023	0.023	0.000	0.000	0.000	0.000
265	A	268	PHE	0	-0.027	-0.009	20.263	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	269	MET	0	-0.013	0.003	21.782	0.022	0.022	0.000	0.000	0.000	0.000
267	A	270	VAL	0	0.033	0.021	17.480	-0.055	-0.055	0.000	0.000	0.000	0.000
268	A	271	ASN	0	0.025	0.018	16.433	0.138	0.138	0.000	0.000	0.000	0.000
269	A	272	ALA	0	-0.020	-0.012	18.064	-0.093	-0.093	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.897	0.953	18.192	0.761	0.761	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.039	-0.040	13.020	-0.153	-0.153	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.012	0.003	10.411	0.141	0.141	0.000	0.000	0.000	0.000
273	A	276	ASN	0	-0.023	-0.008	8.809	-0.367	-0.367	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.864	0.911	11.757	1.057	1.057	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.014	-0.010	14.740	0.137	0.137	0.000	0.000	0.000	0.000
276	A	279	LEU	0	0.031	0.014	10.339	0.140	0.140	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.029	0.024	13.356	0.148	0.148	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.037	0.006	14.964	0.151	0.151	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.855	-0.902	15.385	-0.124	-0.124	0.000	0.000	0.000	0.000
280	A	283	PHE	0	0.013	0.000	14.278	0.102	0.102	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.000	-0.007	16.343	0.098	0.098	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.038	-0.040	19.457	0.083	0.083	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.037	-0.025	19.058	0.059	0.059	0.000	0.000	0.000	0.000
284	A	287	PHE	0	-0.017	-0.005	16.653	0.076	0.076	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.021	0.006	17.782	0.044	0.044	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.003	0.006	21.207	0.026	0.026	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.918	0.989	23.267	0.033	0.033	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.983	0.997	25.671	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.889	-0.961	25.656	0.070	0.070	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.035	-0.032	21.839	0.030	0.030	0.000	0.000	0.000	0.000
291	A	294	MET	0	-0.002	0.004	24.699	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	295	TYR	0	-0.004	0.011	27.420	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.944	0.967	20.275	-0.127	-0.127	0.000	0.000	0.000	0.000
294	A	297	ILE	0	-0.001	-0.009	23.302	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	298	TYR	0	0.005	0.009	26.856	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.041	-0.027	29.474	0.002	0.002	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.037	-0.001	27.581	0.007	0.007	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.912	-0.969	28.621	-0.117	-0.117	0.000	0.000	0.000	0.000
299	A	302	PRO	0	0.005	0.027	30.515	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.875	0.934	30.656	0.134	0.134	0.000	0.000	0.000	0.000
301	A	304	LEU	0	0.003	0.000	33.791	0.007	0.007	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.032	0.034	32.739	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.019	-0.038	29.607	0.006	0.006	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.732	0.847	28.403	0.063	0.063	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.927	0.952	33.446	0.082	0.082	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.790	-0.899	33.284	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.012	-0.007	30.951	0.013	0.013	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.028	0.008	34.210	0.006	0.006	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.939	-0.978	37.559	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	LEU	0	-0.080	-0.039	33.283	0.009	0.009	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.031	-0.011	34.806	0.009	0.009	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.901	0.959	37.871	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.957	-0.962	41.170	0.026	0.026	0.000	0.000	0.000	0.000
314	A	317	ASN	0	0.008	0.012	39.881	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	318	PRO	0	0.058	0.017	42.759	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.752	-0.860	42.974	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	320	VAL	0	-0.090	-0.036	37.789	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	321	VAL	0	0.036	0.021	41.079	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.033	0.031	43.209	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	323	PHE	0	0.063	0.018	41.229	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.047	-0.048	38.335	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.026	-0.011	40.779	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	326	SER	0	-0.028	-0.021	43.835	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.009	-0.015	39.183	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	328	ALA	0	-0.056	-0.023	40.378	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	329	ASN	0	-0.010	-0.004	41.345	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.043	0.019	42.889	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	ILE	0	-0.058	-0.030	41.971	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	332	PRO	0	-0.022	-0.009	36.962	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	MET	0	-0.009	0.013	37.770	0.003	0.003	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.005	-0.001	37.799	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	335	ASN	0	-0.003	0.015	33.478	0.002	0.002	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.022	0.002	34.702	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.022	0.006	36.091	0.011	0.011	0.000	0.000	0.000	0.000
335	A	338	GLN	0	0.047	0.008	38.302	0.004	0.004	0.000	0.000	0.000	0.000
336	A	339	MET	0	0.016	0.027	40.130	0.013	0.013	0.000	0.000	0.000	0.000
337	A	340	ALA	0	-0.023	-0.005	40.352	0.009	0.009	0.000	0.000	0.000	0.000
338	A	341	ALA	0	0.016	0.012	42.176	0.007	0.007	0.000	0.000	0.000	0.000
339	A	342	VAL	0	-0.048	-0.023	45.129	0.009	0.009	0.000	0.000	0.000	0.000
340	A	343	TRP	0	0.044	0.016	41.354	0.013	0.013	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.034	0.008	46.884	0.007	0.007	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.015	0.010	49.546	0.006	0.006	0.000	0.000	0.000	0.000
343	A	346	MET	0	0.013	0.020	49.783	0.006	0.006	0.000	0.000	0.000	0.000
344	A	347	ASN	0	0.040	0.011	48.402	0.007	0.007	0.000	0.000	0.000	0.000
345	A	348	ASP	-1	-0.855	-0.896	52.211	-0.106	-0.106	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.004	-0.006	54.834	0.005	0.005	0.000	0.000	0.000	0.000
347	A	350	LEU	0	0.004	0.003	52.696	0.005	0.005	0.000	0.000	0.000	0.000
348	A	351	ASN	0	0.001	0.001	56.330	0.006	0.006	0.000	0.000	0.000	0.000
349	A	352	LEU	0	-0.021	-0.014	58.029	0.004	0.004	0.000	0.000	0.000	0.000
350	A	353	VAL	0	-0.002	0.003	59.614	0.004	0.004	0.000	0.000	0.000	0.000
351	A	354	VAL	0	0.020	0.004	58.676	0.003	0.003	0.000	0.000	0.000	0.000
352	A	355	ASN	0	-0.044	-0.016	60.685	0.006	0.006	0.000	0.000	0.000	0.000
353	A	356	GLY	0	-0.023	0.001	63.884	0.002	0.002	0.000	0.000	0.000	0.000
354	A	357	LYS	1	0.892	0.945	62.902	0.077	0.077	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.015	0.001	62.633	0.000	0.000	0.000	0.000	0.000	0.000
356	A	359	THR	0	0.042	0.016	64.220	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	VAL	0	0.034	0.021	59.702	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.905	-0.968	60.629	-0.072	-0.072	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.921	-0.960	61.449	-0.082	-0.082	0.000	0.000	0.000	0.000
360	A	363	ALA	0	-0.011	-0.006	59.195	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	364	LEU	0	-0.006	-0.012	55.208	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.925	0.966	56.583	0.086	0.086	0.000	0.000	0.000	0.000
363	A	366	ASN	0	0.074	0.032	57.915	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	367	ALA	0	-0.003	0.011	53.719	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	368	VAL	0	-0.012	-0.021	52.873	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.958	-0.965	53.569	-0.107	-0.107	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.852	0.899	51.272	0.119	0.119	0.000	0.000	0.000	0.000
368	A	371	ILE	0	-0.044	-0.018	48.176	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	372	LYS	1	0.939	0.962	49.605	0.122	0.122	0.000	0.000	0.000	0.000
370	A	373	ALA	0	-0.004	0.005	50.898	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	374	GLN	0	-0.061	-0.031	47.243	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	375	ILE	0	-0.038	-0.015	45.264	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	376	GLN	0	-0.039	0.000	46.569	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)