FMO DATABASE

FMODB ID: YZ5Z2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6015613.265957
FMO2-HF: Nuclear repulsion	5872324.867
FMO2-HF: Total energy	-143288.398956
FMO2-MP2: Total energy	-143709.11712

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.
-1.811	0.015999999999997	-0.018	-0.697	-1.112	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 : -0.017 / q_NPA : -0.021

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	0.864	0.908	3.811	3.405	5.024	-0.017	-0.687	-0.915	0.003
4	A	7	LEU	0	-0.039	-0.004	5.848	0.448	0.448	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.005	-0.019	9.536	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.036	-0.023	11.445	0.104	0.104	0.000	0.000	0.000	0.000
7	A	10	TRP	0	0.006	0.005	14.992	0.062	0.062	0.000	0.000	0.000	0.000
8	A	11	CYS	0	-0.019	-0.017	17.983	0.019	0.019	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.059	0.013	20.532	0.016	0.016	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.843	-0.926	22.625	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.901	0.942	23.824	0.156	0.156	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.038	0.026	21.888	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.040	0.025	18.028	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.828	-0.899	18.524	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.035	-0.016	19.365	0.038	0.038	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.020	-0.008	17.010	0.015	0.015	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.054	-0.026	11.907	-0.176	-0.176	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.867	0.918	14.502	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.054	-0.017	15.868	0.059	0.059	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.054	0.009	12.828	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.861	-0.913	11.336	0.292	0.292	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.929	-0.975	12.135	0.218	0.218	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.017	-0.017	10.910	0.063	0.063	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.857	0.922	5.214	-1.693	-1.693	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.069	-0.033	9.335	0.308	0.308	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.846	0.929	11.768	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.058	-0.056	10.929	0.025	0.025	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.018	0.005	7.543	-0.277	-0.277	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.081	-0.030	5.565	-0.370	-0.370	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.821	-0.901	4.359	0.986	1.194	-0.001	-0.010	-0.197	0.000
31	A	34	VAL	0	-0.009	-0.004	6.307	-0.674	-0.674	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.812	-0.865	8.488	-1.698	-1.698	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.013	-0.019	10.278	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.021	0.010	14.110	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	38	TYR	0	-0.007	-0.006	16.534	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.049	-0.018	19.210	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.023	-0.009	21.996	0.020	0.020	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.081	0.025	25.460	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.012	0.010	27.139	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.839	-0.911	24.367	-0.384	-0.384	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.002	0.015	21.875	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.846	0.923	23.767	0.325	0.325	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.022	-0.015	25.946	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.904	0.931	21.835	0.447	0.447	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.001	0.015	18.862	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.025	-0.014	22.408	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.022	-0.015	24.613	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.016	0.014	18.926	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.025	-0.014	19.092	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.061	-0.034	19.801	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.920	-0.942	20.064	-0.708	-0.708	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.041	-0.011	16.140	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.084	-0.052	13.323	-0.155	-0.155	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.017	0.007	16.139	0.073	0.073	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.017	0.011	14.092	-0.177	-0.177	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.728	-0.835	11.319	-2.253	-2.253	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.048	-0.026	14.512	0.135	0.135	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.000	0.011	17.071	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.021	0.024	19.874	0.030	0.030	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.017	-0.020	22.974	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.003	0.005	26.323	0.018	0.018	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.049	0.008	29.733	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.871	-0.950	31.340	-0.268	-0.268	0.000	0.000	0.000	0.000
64	A	67	TRP	0	-0.056	-0.034	25.615	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.030	0.027	28.605	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.031	0.030	30.211	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.809	-0.900	30.658	-0.382	-0.382	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.004	-0.008	25.279	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.007	0.007	27.329	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.050	-0.027	28.996	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.058	-0.023	28.331	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.014	0.003	26.432	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.001	-0.009	23.209	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.012	0.001	22.062	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.838	-0.917	20.657	-0.755	-0.755	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.057	-0.032	23.089	0.031	0.031	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.002	0.000	22.494	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.022	-0.007	23.358	0.050	0.050	0.000	0.000	0.000	0.000
79	A	82	ASN	0	0.034	0.002	26.251	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.038	0.011	25.692	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.026	0.003	28.192	0.012	0.012	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.800	-0.892	27.438	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.061	0.037	28.020	0.009	0.009	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.908	0.955	31.024	0.128	0.128	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.026	0.000	31.531	0.025	0.025	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.019	0.016	27.700	0.008	0.008	0.000	0.000	0.000	0.000
87	A	90	TYR	0	0.033	0.003	33.820	0.009	0.009	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.901	-0.955	35.647	-0.168	-0.168	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.012	-0.003	36.834	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.064	0.022	33.009	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.010	-0.007	30.837	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.022	-0.004	33.082	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.026	0.018	33.890	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.005	0.003	27.237	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.031	-0.026	30.270	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.007	-0.012	32.123	0.016	0.016	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.027	0.021	33.328	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.007	-0.005	35.278	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.881	0.944	28.974	0.404	0.404	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.024	0.028	28.316	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.006	-0.013	26.269	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.048	0.019	24.962	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.054	-0.016	24.123	0.036	0.036	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.022	0.017	25.972	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.007	-0.035	25.802	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.011	0.005	28.520	0.023	0.023	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.068	-0.019	31.643	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.918	-0.961	35.033	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.016	0.003	37.724	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	113	ILE	0	0.001	0.011	41.418	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.037	-0.027	44.841	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.034	0.026	47.340	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.017	-0.002	46.537	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	TYR	0	-0.014	0.000	50.595	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.069	0.029	53.506	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.824	0.895	51.517	0.042	0.042	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.942	-0.964	57.029	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.080	-0.033	59.381	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.028	-0.028	58.164	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	PRO	0	-0.002	-0.001	57.912	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.876	-0.939	56.778	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.046	0.000	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.022	-0.006	56.584	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.852	0.901	56.144	0.045	0.045	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.053	-0.048	56.627	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.007	-0.010	56.608	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.823	-0.897	59.231	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.781	-0.860	60.675	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.002	-0.017	56.635	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.022	-0.012	60.452	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.989	-0.989	63.218	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.007	-0.003	61.181	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.039	-0.025	61.492	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.893	0.933	63.246	0.055	0.055	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.073	-0.033	66.985	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ILE	0	-0.033	-0.005	62.686	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.829	-0.929	64.578	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-1.091	-1.038	67.043	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.863	-0.934	68.975	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	143	PHE	0	-0.043	-0.018	66.507	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.013	-0.002	68.348	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.026	-0.006	66.798	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-1.009	-0.994	65.559	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.049	-0.027	61.333	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.787	0.870	59.944	0.066	0.066	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.052	0.020	60.455	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.047	-0.046	54.955	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.024	0.023	55.604	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.015	-0.014	51.534	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.031	-0.040	50.878	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.056	0.020	53.063	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.001	-0.007	55.228	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.893	-0.920	47.475	-0.129	-0.129	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.044	-0.017	46.734	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.031	-0.022	41.306	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.050	0.009	45.764	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.018	0.023	49.393	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.035	-0.012	47.408	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.015	0.016	47.958	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.044	0.015	49.759	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.053	-0.018	51.163	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.028	-0.032	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.040	0.038	50.134	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.052	-0.054	51.883	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.002	0.011	51.916	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.007	0.009	52.100	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.097	-0.072	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.025	0.008	44.835	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.003	-0.014	42.404	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.856	0.929	44.738	0.143	0.143	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.044	0.024	38.748	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.039	-0.029	42.409	0.009	0.009	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.826	-0.904	40.569	-0.205	-0.205	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.816	0.876	38.003	0.216	0.216	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.001	0.017	38.527	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.007	0.012	38.926	0.013	0.013	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.816	-0.903	41.288	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.025	-0.024	41.968	0.008	0.008	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.037	-0.019	44.878	0.008	0.008	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.810	-0.854	47.737	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.018	-0.014	48.283	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.018	0.010	49.911	0.006	0.006	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.015	-0.024	48.588	0.004	0.004	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.039	0.012	52.625	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.033	-0.003	53.389	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.873	-0.955	56.954	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.047	0.028	55.720	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.012	-0.008	54.021	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.048	-0.025	55.500	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.832	0.914	58.768	0.083	0.083	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.016	0.020	55.875	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.020	-0.004	55.784	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.822	0.898	58.049	0.083	0.083	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.012	0.028	57.182	0.003	0.003	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.022	0.011	56.322	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.759	0.847	59.184	0.074	0.074	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.805	0.873	62.486	0.066	0.066	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.008	0.005	58.660	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.033	-0.005	61.234	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.845	-0.903	63.794	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.870	-0.921	66.078	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.021	-0.004	66.672	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.003	0.020	61.218	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.074	-0.040	57.570	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.780	-0.865	60.851	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.034	-0.031	60.293	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.127	-0.080	59.715	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.742	-0.834	56.703	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	212	ASN	0	-0.054	-0.044	53.075	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	213	TYR	0	0.028	0.008	46.227	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	GLN	0	-0.001	0.008	50.739	0.005	0.005	0.000	0.000	0.000	0.000
212	A	215	ILE	0	0.008	0.007	51.796	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	MET	0	-0.001	0.022	48.869	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.855	-0.906	47.998	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.023	-0.048	51.050	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	MET	0	0.037	0.020	53.234	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.031	-0.006	51.021	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.775	0.879	49.560	0.073	0.073	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.850	-0.913	52.686	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.001	0.006	55.886	0.003	0.003	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.022	-0.001	57.802	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.010	-0.001	56.173	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.031	0.029	57.030	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	MET	0	-0.048	-0.013	55.259	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	ILE	0	-0.002	0.008	50.211	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.023	-0.011	48.925	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	ASN	0	0.047	-0.005	46.053	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.051	0.025	42.812	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	PRO	0	-0.032	-0.023	39.178	0.005	0.005	0.000	0.000	0.000	0.000
230	A	233	TRP	0	-0.022	-0.015	39.439	0.003	0.003	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.003	0.015	40.656	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.023	0.027	42.877	0.006	0.006	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.752	0.849	40.679	0.066	0.066	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.010	0.006	43.624	0.006	0.006	0.000	0.000	0.000	0.000
235	A	238	TYR	0	0.047	-0.005	46.237	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.940	0.979	42.681	0.051	0.051	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.864	-0.916	44.674	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.032	-0.006	47.829	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	GLY	0	-0.048	-0.017	50.799	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	ILE	0	0.000	0.015	51.845	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.818	-0.900	51.826	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.070	-0.054	45.433	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.003	0.010	50.255	0.003	0.003	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.029	-0.027	45.511	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.014	-0.002	48.660	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	PRO	0	0.003	-0.013	47.707	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.024	-0.005	48.519	0.003	0.003	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.002	0.015	51.285	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.847	-0.937	53.493	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.073	-0.028	53.829	0.003	0.003	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.793	-0.868	56.904	-0.074	-0.074	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.028	-0.001	57.687	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.020	0.003	55.726	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.075	-0.027	54.481	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.042	0.029	49.934	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	ALA	0	0.036	0.016	50.630	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.799	0.892	46.599	0.116	0.116	0.000	0.000	0.000	0.000
258	A	261	PRO	0	0.030	0.033	44.045	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	262	PHE	0	0.047	0.011	42.075	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.058	-0.012	37.404	0.005	0.005	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.000	0.010	36.385	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.033	-0.026	31.385	0.009	0.009	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.033	0.034	28.554	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.026	-0.013	26.753	0.020	0.020	0.000	0.000	0.000	0.000
265	A	268	PHE	0	-0.027	-0.008	20.257	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	269	MET	0	-0.008	0.006	21.911	0.026	0.026	0.000	0.000	0.000	0.000
267	A	270	VAL	0	0.031	0.022	17.540	-0.059	-0.059	0.000	0.000	0.000	0.000
268	A	271	ASN	0	0.003	0.002	16.343	0.149	0.149	0.000	0.000	0.000	0.000
269	A	272	ALA	0	-0.005	-0.007	18.105	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.853	0.924	18.329	0.759	0.759	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.049	-0.033	13.138	-0.129	-0.129	0.000	0.000	0.000	0.000
272	A	275	PRO	0	0.016	0.002	10.435	0.134	0.134	0.000	0.000	0.000	0.000
273	A	276	ASN	0	-0.041	-0.029	8.753	-0.469	-0.469	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.859	0.906	11.667	1.104	1.104	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.015	-0.009	14.550	0.136	0.136	0.000	0.000	0.000	0.000
276	A	279	LEU	0	0.031	0.014	10.187	0.144	0.144	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.033	0.023	13.346	0.134	0.134	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.034	0.007	14.966	0.157	0.157	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.828	-0.854	15.362	-0.340	-0.340	0.000	0.000	0.000	0.000
280	A	283	PHE	0	0.025	0.004	14.267	0.109	0.109	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.001	-0.005	16.355	0.115	0.115	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.023	-0.034	19.564	0.094	0.094	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.042	-0.045	19.020	0.082	0.082	0.000	0.000	0.000	0.000
284	A	287	PHE	0	-0.013	-0.004	16.249	0.065	0.065	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.031	-0.003	17.662	0.063	0.063	0.000	0.000	0.000	0.000
286	A	289	ALA	0	-0.002	0.008	21.235	0.040	0.040	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.819	0.927	23.084	0.253	0.253	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.917	0.963	25.501	0.064	0.064	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.828	-0.922	25.571	-0.071	-0.071	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.033	-0.030	21.682	0.032	0.032	0.000	0.000	0.000	0.000
291	A	294	MET	0	0.003	0.007	24.615	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	TYR	0	-0.010	0.008	27.355	0.005	0.005	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.931	0.962	20.117	0.062	0.062	0.000	0.000	0.000	0.000
294	A	297	ILE	0	0.001	-0.009	23.296	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	298	TYR	0	0.011	0.016	26.914	0.005	0.005	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.025	-0.024	29.552	0.006	0.006	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.036	-0.001	27.667	0.011	0.011	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.868	-0.935	28.707	-0.179	-0.179	0.000	0.000	0.000	0.000
299	A	302	PRO	0	0.004	0.020	30.619	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.824	0.904	30.392	0.192	0.192	0.000	0.000	0.000	0.000
301	A	304	LEU	0	0.008	0.002	33.907	0.003	0.003	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.032	0.033	32.868	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.014	-0.028	29.750	0.009	0.009	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.719	0.822	28.331	0.168	0.168	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.890	0.936	33.547	0.157	0.157	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.778	-0.883	32.944	-0.112	-0.112	0.000	0.000	0.000	0.000
307	A	310	VAL	0	0.000	-0.002	30.852	0.012	0.012	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.030	0.012	34.115	0.007	0.007	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.867	-0.920	37.490	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	313	LEU	0	-0.055	-0.025	33.170	0.010	0.010	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.028	-0.012	34.710	0.009	0.009	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.786	0.881	37.835	0.048	0.048	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.945	-0.958	41.149	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.001	0.005	39.734	0.004	0.004	0.000	0.000	0.000	0.000
315	A	318	PRO	0	0.064	0.020	42.770	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.762	-0.873	43.079	-0.069	-0.069	0.000	0.000	0.000	0.000
317	A	320	VAL	0	-0.077	-0.032	37.836	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	321	VAL	0	0.022	0.021	41.193	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.039	0.035	43.327	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	323	PHE	0	0.062	0.015	41.383	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.045	-0.049	38.360	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.010	-0.003	40.902	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	326	SER	0	0.007	0.003	43.959	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.000	-0.016	39.291	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	328	ALA	0	-0.064	-0.028	40.505	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	329	ASN	0	-0.029	-0.011	41.473	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.077	0.036	43.021	0.002	0.002	0.000	0.000	0.000	0.000
328	A	331	ILE	0	-0.053	-0.032	42.045	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	332	PRO	0	-0.018	-0.008	37.078	0.001	0.001	0.000	0.000	0.000	0.000
330	A	333	MET	0	-0.019	0.006	37.691	0.008	0.008	0.000	0.000	0.000	0.000
331	A	334	PRO	0	-0.003	-0.009	37.921	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	335	ASN	0	-0.006	0.011	33.687	0.007	0.007	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.015	0.001	34.820	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.026	0.003	36.117	0.011	0.011	0.000	0.000	0.000	0.000
335	A	338	GLN	0	0.049	0.015	38.412	0.003	0.003	0.000	0.000	0.000	0.000
336	A	339	MET	0	0.010	0.018	40.197	0.014	0.014	0.000	0.000	0.000	0.000
337	A	340	ALA	0	-0.022	-0.006	40.428	0.010	0.010	0.000	0.000	0.000	0.000
338	A	341	ALA	0	0.014	0.015	42.286	0.008	0.008	0.000	0.000	0.000	0.000
339	A	342	VAL	0	-0.046	-0.022	45.241	0.010	0.010	0.000	0.000	0.000	0.000
340	A	343	TRP	0	0.038	0.012	41.454	0.013	0.013	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.041	0.013	46.997	0.007	0.007	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.010	0.008	49.654	0.007	0.007	0.000	0.000	0.000	0.000
343	A	346	MET	0	0.011	0.020	49.819	0.007	0.007	0.000	0.000	0.000	0.000
344	A	347	ASN	0	0.042	0.010	48.661	0.006	0.006	0.000	0.000	0.000	0.000
345	A	348	ASP	-1	-0.819	-0.876	52.324	-0.117	-0.117	0.000	0.000	0.000	0.000
346	A	349	ALA	0	0.000	-0.001	54.948	0.005	0.005	0.000	0.000	0.000	0.000
347	A	350	LEU	0	0.011	0.007	52.724	0.005	0.005	0.000	0.000	0.000	0.000
348	A	351	ASN	0	0.022	0.013	56.437	0.007	0.007	0.000	0.000	0.000	0.000
349	A	352	LEU	0	-0.016	-0.010	58.141	0.005	0.005	0.000	0.000	0.000	0.000
350	A	353	VAL	0	0.000	0.005	59.730	0.004	0.004	0.000	0.000	0.000	0.000
351	A	354	VAL	0	0.029	0.010	58.827	0.004	0.004	0.000	0.000	0.000	0.000
352	A	355	ASN	0	-0.073	-0.040	60.598	0.005	0.005	0.000	0.000	0.000	0.000
353	A	356	GLY	0	-0.006	0.007	63.996	0.002	0.002	0.000	0.000	0.000	0.000
354	A	357	LYS	1	0.853	0.939	61.730	0.088	0.088	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.008	-0.001	62.764	0.000	0.000	0.000	0.000	0.000	0.000
356	A	359	THR	0	0.037	0.015	64.336	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	VAL	0	0.043	0.023	59.784	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.834	-0.913	60.749	-0.086	-0.086	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.879	-0.935	61.569	-0.095	-0.095	0.000	0.000	0.000	0.000
360	A	363	ALA	0	-0.004	0.003	59.335	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	364	LEU	0	0.005	-0.005	55.292	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.884	0.936	56.701	0.100	0.100	0.000	0.000	0.000	0.000
363	A	366	ASN	0	0.005	-0.011	58.032	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	367	ALA	0	-0.008	0.012	53.896	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	368	VAL	0	-0.005	-0.020	52.879	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	369	GLU	-1	-0.949	-0.962	53.684	-0.117	-0.117	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.809	0.875	52.048	0.126	0.126	0.000	0.000	0.000	0.000
368	A	371	ILE	0	-0.037	-0.015	48.259	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	372	LYS	1	0.889	0.930	49.715	0.141	0.141	0.000	0.000	0.000	0.000
370	A	373	ALA	0	-0.009	0.003	51.007	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	374	GLN	0	-0.056	-0.031	47.460	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	375	ILE	0	-0.045	-0.021	45.388	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	376	GLN	0	-0.034	0.007	46.675	-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)