FMO DATABASE

FMODB ID: V5351

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6033278.350266
FMO2-HF: Nuclear repulsion	5889989.509205
FMO2-HF: Total energy	-143288.841061
FMO2-MP2: Total energy	-143709.6396

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.
-2.52	-0.681	-0.007	-0.746	-1.086	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 : -0.001 / q_NPA : -0.009

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	0.836	0.887	3.885	2.454	4.019	-0.007	-0.719	-0.839	0.003
4	A	7	LEU	0	-0.030	-0.004	5.739	0.437	0.437	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.012	-0.028	9.426	0.084	0.084	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.035	-0.027	11.157	0.091	0.091	0.000	0.000	0.000	0.000
7	A	10	TRP	0	-0.012	-0.008	14.625	0.093	0.093	0.000	0.000	0.000	0.000
8	A	11	CYS	0	-0.014	-0.014	17.982	0.009	0.009	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.064	0.018	20.539	0.024	0.024	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.841	-0.921	22.449	-0.155	-0.155	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.887	0.931	23.216	0.144	0.144	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.049	0.033	21.506	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.038	0.015	17.575	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.845	-0.920	18.269	0.012	0.012	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.018	0.018	19.607	0.040	0.040	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.019	-0.013	16.765	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.054	-0.028	11.869	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.863	0.929	14.452	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.057	-0.018	16.282	0.038	0.038	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.045	0.010	12.671	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.875	-0.936	11.554	0.181	0.181	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.880	-0.949	12.403	0.026	0.026	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.020	0.011	10.559	0.041	0.041	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.874	0.923	5.606	-1.044	-1.044	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.056	-0.034	9.285	0.203	0.203	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.793	0.897	11.745	0.104	0.104	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.065	-0.058	10.842	0.035	0.035	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.018	0.005	7.301	-0.257	-0.257	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.078	-0.025	5.275	-0.624	-0.624	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.806	-0.895	3.948	0.808	1.082	0.000	-0.027	-0.247	0.000
31	A	34	VAL	0	-0.026	-0.013	5.815	-0.369	-0.369	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.788	-0.845	8.382	-1.627	-1.627	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.005	0.001	10.282	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.018	0.007	14.102	0.014	0.014	0.000	0.000	0.000	0.000
35	A	38	TYR	0	0.009	0.001	16.648	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.046	-0.018	19.248	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.015	-0.011	22.069	0.012	0.012	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.070	0.024	25.379	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.034	0.025	27.069	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.818	-0.872	24.385	-0.362	-0.362	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.002	0.013	21.630	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.845	0.919	23.564	0.335	0.335	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.026	-0.034	26.032	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.860	0.916	21.708	0.437	0.437	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.001	0.007	18.735	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.016	-0.018	22.313	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.050	-0.035	24.650	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.021	0.020	19.406	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.022	-0.008	19.227	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.046	-0.029	19.897	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.923	-0.953	20.125	-0.733	-0.733	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.022	0.004	16.364	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.089	-0.060	13.234	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.020	0.008	16.356	0.077	0.077	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.007	0.004	14.012	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.757	-0.839	10.856	-2.446	-2.446	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.031	-0.015	14.069	0.121	0.121	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.008	0.012	16.656	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.013	0.010	19.621	0.022	0.022	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.022	-0.012	22.770	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.010	0.011	26.313	0.015	0.015	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.031	-0.003	29.556	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.861	-0.943	31.014	-0.283	-0.283	0.000	0.000	0.000	0.000
64	A	67	TRP	0	-0.012	-0.016	25.724	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.013	0.016	28.130	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.057	0.028	29.795	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.829	-0.900	30.815	-0.393	-0.393	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.014	0.000	25.112	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.013	0.011	27.188	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.038	-0.022	28.902	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.053	-0.023	28.048	0.002	0.002	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.000	0.003	26.440	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.015	-0.015	23.173	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.023	-0.001	21.807	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.817	-0.910	20.326	-0.846	-0.846	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.059	-0.030	22.751	0.036	0.036	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.013	-0.002	22.310	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.005	-0.006	22.942	0.051	0.051	0.000	0.000	0.000	0.000
79	A	82	ASN	0	0.035	0.008	25.961	0.011	0.011	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.039	0.011	25.266	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.008	-0.004	27.893	0.015	0.015	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.779	-0.871	27.046	-0.236	-0.236	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.034	0.021	27.635	0.012	0.012	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.884	0.940	30.620	0.179	0.179	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.007	0.006	31.074	0.029	0.029	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.019	0.011	26.923	0.010	0.010	0.000	0.000	0.000	0.000
87	A	90	TYR	0	0.053	0.033	33.031	0.012	0.012	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.821	-0.921	35.090	-0.198	-0.198	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.006	0.014	36.668	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.072	0.016	32.566	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.027	-0.017	30.630	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.043	-0.023	32.756	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.032	0.029	33.363	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.001	0.005	26.721	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.035	-0.031	29.772	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.013	0.007	31.747	0.020	0.020	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.023	0.016	32.931	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.012	0.002	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.881	0.946	29.278	0.442	0.442	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.038	0.035	27.783	0.006	0.006	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.001	-0.019	25.939	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.033	0.010	24.288	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.039	-0.014	23.700	0.033	0.033	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.022	0.020	25.499	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.008	-0.037	25.208	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.027	-0.006	27.939	0.026	0.026	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.057	-0.014	31.190	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.927	-0.968	34.567	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.012	0.002	37.188	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.008	0.016	40.862	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.005	-0.003	44.401	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.012	0.015	46.644	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.040	-0.019	46.047	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.017	-0.008	50.127	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.075	0.026	52.778	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.804	0.894	51.657	0.048	0.048	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.939	-0.962	56.928	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.071	-0.028	58.932	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.015	-0.024	57.603	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.001	0.000	57.361	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.876	-0.937	56.643	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.017	0.018	53.174	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.005	0.015	56.202	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.772	0.857	55.602	0.055	0.055	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.059	-0.060	55.829	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	MET	0	-0.002	-0.016	55.975	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.793	-0.872	58.653	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.764	-0.844	60.127	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.020	-0.013	55.985	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.007	-0.008	59.896	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.982	-0.989	62.849	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.003	-0.007	60.446	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.047	-0.018	61.067	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.878	0.926	62.840	0.060	0.060	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.075	-0.035	66.464	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ILE	0	-0.014	-0.006	62.298	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.808	-0.920	64.000	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-1.065	-1.024	66.561	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.896	-0.927	68.362	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.038	-0.028	66.009	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.008	0.001	67.703	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.001	0.003	66.371	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-1.036	-1.006	65.329	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.016	-0.013	60.988	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.776	0.869	59.816	0.068	0.068	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.043	0.010	60.341	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.051	-0.046	54.432	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.031	0.021	55.327	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.001	-0.020	50.969	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.033	-0.046	50.385	0.005	0.005	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.045	0.026	52.540	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.011	-0.011	54.510	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.889	-0.920	47.024	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.049	-0.013	46.589	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.043	-0.026	40.712	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.064	0.010	45.404	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.005	0.013	49.041	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.022	-0.012	46.954	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.015	0.014	47.893	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.073	0.030	49.624	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.063	-0.018	50.858	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.012	-0.020	44.901	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.008	0.019	49.735	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.014	-0.036	51.456	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.015	0.016	51.505	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.023	0.003	51.592	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.072	-0.072	46.670	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.009	-0.003	44.409	0.004	0.004	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.011	-0.003	41.986	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.863	0.935	44.586	0.159	0.159	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.026	0.009	37.997	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.018	-0.015	41.749	0.009	0.009	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.838	-0.911	40.122	-0.241	-0.241	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.790	0.867	37.865	0.242	0.242	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.014	0.005	38.137	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.020	0.009	38.652	0.014	0.014	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.793	-0.882	41.004	-0.207	-0.207	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.011	-0.015	42.078	0.008	0.008	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.064	-0.034	44.864	0.012	0.012	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.818	-0.869	48.087	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.025	-0.016	48.036	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.034	0.021	49.770	0.007	0.007	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.042	-0.030	48.295	0.006	0.006	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.054	0.022	52.255	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.019	-0.003	53.225	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.859	-0.951	56.736	-0.106	-0.106	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.028	0.030	55.503	0.004	0.004	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.016	-0.005	53.461	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.041	-0.017	54.984	0.003	0.003	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.817	0.906	58.439	0.092	0.092	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.026	0.020	55.405	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.011	-0.012	55.297	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.812	0.886	57.566	0.090	0.090	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.007	0.024	56.754	0.004	0.004	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.009	0.007	55.912	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.759	0.853	58.751	0.079	0.079	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.755	0.833	62.159	0.072	0.072	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.021	0.010	58.081	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.035	-0.007	60.897	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.828	-0.892	63.395	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.849	-0.910	65.633	-0.062	-0.062	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.023	-0.007	66.347	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	ILE	0	0.000	0.013	60.792	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.069	-0.037	57.204	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.764	-0.858	60.557	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.050	-0.038	60.170	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.120	-0.074	59.174	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.720	-0.820	56.689	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.068	-0.053	53.095	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	213	TYR	0	0.023	-0.001	45.958	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	GLN	0	-0.003	0.006	50.509	0.005	0.005	0.000	0.000	0.000	0.000
212	A	215	ILE	0	0.016	0.013	51.721	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	MET	0	-0.020	0.018	48.463	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.827	-0.887	47.709	-0.088	-0.088	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.008	-0.028	50.903	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	MET	0	0.024	0.015	53.389	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.024	-0.004	50.594	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.730	0.834	49.314	0.074	0.074	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.802	-0.885	52.401	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.002	0.006	55.539	0.003	0.003	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.059	-0.020	57.340	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.002	0.000	56.142	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.035	0.033	57.164	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	MET	0	-0.059	-0.030	54.912	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.003	0.010	49.791	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.015	-0.005	48.722	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	ASN	0	0.068	0.007	45.826	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.037	0.013	42.559	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	PRO	0	-0.036	-0.020	38.767	0.006	0.006	0.000	0.000	0.000	0.000
230	A	233	TRP	0	-0.022	-0.010	39.252	0.004	0.004	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.001	0.016	40.414	0.004	0.004	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.018	0.021	42.434	0.007	0.007	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.743	0.850	40.061	0.065	0.065	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.034	0.019	43.313	0.006	0.006	0.000	0.000	0.000	0.000
235	A	238	TYR	0	0.027	-0.011	46.082	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.974	0.997	42.346	0.056	0.056	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.875	-0.923	44.569	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.035	-0.011	47.734	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	GLY	0	-0.044	-0.016	50.519	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ILE	0	0.012	0.024	51.877	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.816	-0.898	51.538	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.085	-0.069	45.066	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.003	0.007	49.312	0.004	0.004	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.034	-0.018	45.019	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.000	0.002	48.175	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.004	-0.015	47.164	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.022	-0.002	47.826	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.013	0.012	50.576	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.825	-0.923	53.434	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.075	-0.028	53.397	0.004	0.004	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.793	-0.867	56.675	-0.083	-0.083	0.000	0.000	0.000	0.000
252	A	255	PRO	0	-0.009	-0.020	57.436	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.024	0.000	55.419	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.082	-0.028	53.851	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.040	0.032	49.602	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	ALA	0	0.012	0.002	50.661	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.818	0.896	46.398	0.129	0.129	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.006	0.016	43.699	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.042	0.012	41.932	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.062	-0.018	37.075	0.004	0.004	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.016	0.018	36.106	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.039	-0.028	31.066	0.008	0.008	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.034	0.036	28.346	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.036	-0.002	26.198	0.018	0.018	0.000	0.000	0.000	0.000
265	A	268	PHE	0	0.001	0.011	19.850	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	269	MET	0	-0.011	0.000	21.372	0.031	0.031	0.000	0.000	0.000	0.000
267	A	270	VAL	0	0.017	0.019	17.142	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	271	ASN	0	-0.006	-0.002	16.350	0.153	0.153	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.007	-0.006	17.901	-0.115	-0.115	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.850	0.928	18.622	0.768	0.768	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.056	-0.035	12.823	-0.127	-0.127	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.010	-0.002	10.535	0.136	0.136	0.000	0.000	0.000	0.000
273	A	276	ASN	0	-0.028	-0.033	8.552	-0.550	-0.550	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.837	0.898	11.395	1.220	1.220	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.000	0.000	14.356	0.160	0.160	0.000	0.000	0.000	0.000
276	A	279	LEU	0	0.031	0.010	9.801	0.165	0.165	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.030	0.025	13.011	0.127	0.127	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.026	0.007	14.769	0.168	0.168	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.831	-0.844	14.944	-0.507	-0.507	0.000	0.000	0.000	0.000
280	A	283	PHE	0	0.024	0.004	14.010	0.116	0.116	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.011	0.000	16.155	0.127	0.127	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.046	-0.037	19.139	0.105	0.105	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.025	-0.048	18.617	0.099	0.099	0.000	0.000	0.000	0.000
284	A	287	PHE	0	-0.030	-0.011	15.924	0.065	0.065	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.004	0.009	17.144	0.070	0.070	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.015	-0.004	20.805	0.051	0.051	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.811	0.922	23.089	0.351	0.351	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.879	0.932	25.418	0.121	0.121	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.802	-0.895	25.509	-0.117	-0.117	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.029	-0.023	21.334	0.036	0.036	0.000	0.000	0.000	0.000
291	A	294	MET	0	-0.010	0.008	24.367	0.002	0.002	0.000	0.000	0.000	0.000
292	A	295	TYR	0	-0.007	0.007	27.009	0.010	0.010	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.856	0.924	19.730	0.128	0.128	0.000	0.000	0.000	0.000
294	A	297	ILE	0	0.002	-0.007	22.684	0.004	0.004	0.000	0.000	0.000	0.000
295	A	298	TYR	0	-0.007	0.006	26.361	0.011	0.011	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.018	-0.020	29.256	0.009	0.009	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.018	0.013	27.303	0.017	0.017	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.885	-0.944	28.223	-0.195	-0.195	0.000	0.000	0.000	0.000
299	A	302	PRO	0	0.017	0.034	30.041	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.820	0.882	30.108	0.202	0.202	0.000	0.000	0.000	0.000
301	A	304	LEU	0	0.024	0.013	33.833	0.004	0.004	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.028	0.032	32.340	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.043	-0.041	29.092	0.011	0.011	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.709	0.809	27.980	0.218	0.218	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.851	0.918	33.141	0.194	0.194	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.767	-0.879	32.645	-0.157	-0.157	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.018	-0.006	30.402	0.010	0.010	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.037	0.010	33.710	0.009	0.009	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.843	-0.904	37.013	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	313	LEU	0	-0.050	-0.017	33.003	0.012	0.012	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.017	-0.016	34.767	0.008	0.008	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.758	0.856	37.819	0.072	0.072	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.931	-0.946	41.293	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	317	ASN	0	0.014	0.012	38.997	0.004	0.004	0.000	0.000	0.000	0.000
315	A	318	PRO	0	0.064	0.027	42.349	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.767	-0.874	42.626	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	320	VAL	0	-0.048	-0.019	37.148	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	321	VAL	0	0.004	0.022	40.492	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.041	0.025	42.614	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	323	PHE	0	0.053	0.013	41.020	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.044	-0.051	37.896	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.007	-0.003	40.412	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	326	SER	0	0.027	0.002	43.598	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	ALA	0	-0.015	-0.020	38.709	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	328	ALA	0	-0.063	-0.028	40.204	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	329	ASN	0	-0.013	-0.005	41.118	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.061	0.037	42.917	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	ILE	0	-0.051	-0.027	41.741	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	332	PRO	0	-0.025	-0.016	36.752	0.002	0.002	0.000	0.000	0.000	0.000
330	A	333	MET	0	-0.016	0.004	37.273	0.010	0.010	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.016	-0.005	37.472	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	335	ASN	0	-0.037	0.008	33.312	0.007	0.007	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.008	-0.013	34.559	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.023	0.011	36.101	0.013	0.013	0.000	0.000	0.000	0.000
335	A	338	GLN	0	0.045	0.012	38.477	0.004	0.004	0.000	0.000	0.000	0.000
336	A	339	MET	0	0.011	0.018	40.031	0.014	0.014	0.000	0.000	0.000	0.000
337	A	340	ALA	0	-0.027	-0.012	40.770	0.010	0.010	0.000	0.000	0.000	0.000
338	A	341	ALA	0	0.007	0.010	42.535	0.009	0.009	0.000	0.000	0.000	0.000
339	A	342	VAL	0	-0.034	-0.019	45.219	0.010	0.010	0.000	0.000	0.000	0.000
340	A	343	TRP	0	0.028	0.010	41.268	0.013	0.013	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.036	0.019	46.915	0.008	0.008	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.025	-0.006	49.645	0.007	0.007	0.000	0.000	0.000	0.000
343	A	346	MET	0	0.009	0.012	49.665	0.007	0.007	0.000	0.000	0.000	0.000
344	A	347	ASN	0	0.052	0.028	48.637	0.005	0.005	0.000	0.000	0.000	0.000
345	A	348	ASP	-1	-0.811	-0.871	52.283	-0.119	-0.119	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.004	0.000	54.992	0.006	0.006	0.000	0.000	0.000	0.000
347	A	350	LEU	0	0.020	0.014	52.438	0.005	0.005	0.000	0.000	0.000	0.000
348	A	351	ASN	0	0.015	0.014	56.338	0.008	0.008	0.000	0.000	0.000	0.000
349	A	352	LEU	0	-0.020	-0.023	58.126	0.005	0.005	0.000	0.000	0.000	0.000
350	A	353	VAL	0	0.008	0.011	59.396	0.004	0.004	0.000	0.000	0.000	0.000
351	A	354	VAL	0	0.025	0.007	58.583	0.004	0.004	0.000	0.000	0.000	0.000
352	A	355	ASN	0	-0.070	-0.039	60.613	0.006	0.006	0.000	0.000	0.000	0.000
353	A	356	GLY	0	-0.005	0.005	63.805	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	LYS	1	0.841	0.932	61.519	0.090	0.090	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.009	-0.001	62.886	0.000	0.000	0.000	0.000	0.000	0.000
356	A	359	THR	0	0.020	0.012	64.553	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	VAL	0	0.037	0.012	59.347	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.811	-0.905	60.212	-0.092	-0.092	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.880	-0.929	61.004	-0.101	-0.101	0.000	0.000	0.000	0.000
360	A	363	ALA	0	0.006	0.013	59.146	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	364	LEU	0	0.014	-0.001	54.831	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.860	0.929	56.368	0.107	0.107	0.000	0.000	0.000	0.000
363	A	366	ASN	0	-0.007	-0.019	57.414	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	367	ALA	0	-0.003	0.006	53.450	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	368	VAL	0	0.005	-0.012	52.622	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.950	-0.967	53.106	-0.125	-0.125	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.811	0.882	52.385	0.129	0.129	0.000	0.000	0.000	0.000
368	A	371	ILE	0	-0.016	-0.004	47.893	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	372	LYS	1	0.906	0.938	49.487	0.151	0.151	0.000	0.000	0.000	0.000
370	A	373	ALA	0	-0.025	-0.016	50.778	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	374	GLN	0	-0.066	-0.031	47.375	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	375	ILE	0	-0.049	-0.018	45.090	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	376	GLN	0	-0.042	-0.007	46.472	-0.013	-0.013	0.000	0.000	0.000	0.000

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