FMO DATABASE

FMODB ID: QN86Y

Calculation Name: 1VPK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VPK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA0

Base Structure: X-ray

Registration Date: 2023-09-26

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5720461.635283
FMO2-HF: Nuclear repulsion	5576044.51401
FMO2-HF: Total energy	-144417.121273
FMO2-MP2: Total energy	-144837.286008

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-7.884	-3.732	0.32	-1.376	-3.093	-0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.047

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	2	LYS	1	0.910	0.952	3.751	2.240	3.551	-0.021	-0.386	-0.904	0.001
4	A	3	VAL	0	0.015	0.016	5.990	-0.245	-0.245	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.002	-0.007	9.717	0.164	0.164	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.007	-0.004	12.826	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.064	0.033	15.998	0.042	0.042	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.029	-0.025	19.352	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.025	-0.007	20.585	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.721	-0.828	19.166	-0.542	-0.542	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.008	0.008	16.134	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.824	0.893	19.467	0.291	0.291	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.781	-0.873	22.685	-0.313	-0.313	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.799	0.868	20.478	0.532	0.532	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.056	-0.022	18.568	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.051	-0.049	22.183	0.026	0.026	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.022	0.038	25.127	0.015	0.015	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.048	0.034	22.731	0.013	0.013	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.104	-0.071	24.660	0.016	0.016	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.843	0.921	26.271	0.264	0.264	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.048	0.030	26.082	0.021	0.021	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.068	-0.006	23.017	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.016	0.015	26.638	0.038	0.038	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.852	0.895	28.366	0.200	0.200	0.000	0.000	0.000	0.000
25	A	24	LYN	0	0.029	-0.001	28.420	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.063	-0.016	29.115	0.001	0.001	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.015	0.001	30.461	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.996	1.003	25.486	0.323	0.323	0.000	0.000	0.000	0.000
29	A	28	PRO	0	0.050	0.019	24.620	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.028	0.021	19.130	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.009	0.003	21.786	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.035	0.018	24.215	0.007	0.007	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.016	-0.027	20.888	0.019	0.019	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.020	0.005	18.626	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.034	-0.017	14.689	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.020	0.007	12.227	0.082	0.082	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.803	-0.909	10.769	-1.558	-1.558	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.011	-0.004	7.080	0.305	0.305	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.930	0.948	7.584	0.519	0.519	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.912	-0.946	8.492	-0.965	-0.965	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.026	-0.014	9.291	0.275	0.275	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.027	0.001	11.085	0.335	0.335	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.030	-0.005	11.078	-0.439	-0.439	0.000	0.000	0.000	0.000
44	A	43	TYR	0	-0.006	-0.003	12.836	0.198	0.198	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.003	0.007	14.579	-0.151	-0.151	0.000	0.000	0.000	0.000
46	A	45	CYS	0	-0.051	-0.019	17.121	0.077	0.077	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.017	0.011	19.612	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.027	-0.042	22.571	0.017	0.017	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.734	-0.845	25.199	-0.307	-0.307	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.092	-0.053	26.026	0.024	0.024	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.913	-0.914	28.730	-0.215	-0.215	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.066	0.036	28.913	0.013	0.013	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.033	0.002	25.664	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.042	0.020	23.535	0.018	0.018	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.849	0.911	16.319	0.880	0.880	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.046	0.030	20.265	0.047	0.047	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.005	-0.016	17.566	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.037	-0.009	15.896	0.083	0.083	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.093	-0.063	16.632	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.033	-0.024	13.599	0.038	0.038	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.032	-0.010	15.044	0.045	0.045	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.922	-0.938	10.452	-0.381	-0.381	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.031	0.020	8.634	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.060	-0.026	4.711	0.114	0.275	-0.001	-0.013	-0.147	0.000
65	A	64	GLY	0	-0.021	-0.027	3.171	-1.980	-0.993	0.242	-0.475	-0.753	0.001
66	A	65	GLU	-1	-0.949	-0.970	2.548	-2.264	-0.916	0.101	-0.289	-1.159	-0.002
67	A	66	ALA	0	-0.036	-0.019	3.848	-2.953	-2.716	0.000	-0.200	-0.037	-0.001
68	A	67	ARG	1	0.855	0.914	6.540	1.862	1.862	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.019	-0.008	9.259	0.202	0.202	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.031	0.019	12.668	0.012	0.012	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.007	0.014	14.732	0.056	0.056	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.007	0.001	17.415	0.017	0.017	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.096	0.043	21.069	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.879	-0.928	23.116	-0.231	-0.231	0.000	0.000	0.000	0.000
75	A	74	VAL	0	0.019	-0.007	21.209	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.066	0.039	16.958	0.019	0.019	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.054	0.027	20.725	0.017	0.017	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.774	0.855	23.859	0.234	0.234	0.000	0.000	0.000	0.000
79	A	78	MET	0	-0.008	0.016	17.082	0.018	0.018	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.013	-0.008	19.258	0.018	0.018	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.860	0.939	21.802	0.299	0.299	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.045	-0.019	23.986	0.023	0.023	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.055	-0.007	18.558	0.018	0.018	0.000	0.000	0.000	0.000
84	A	83	PRO	0	-0.020	-0.007	21.551	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.908	-0.940	20.737	-0.178	-0.178	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.898	-0.931	22.073	-0.215	-0.215	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.062	-0.023	16.438	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.010	-0.024	14.863	0.044	0.044	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.950	-0.968	11.303	-0.354	-0.354	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.039	-0.023	10.120	0.098	0.098	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.019	-0.022	5.976	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.041	0.026	5.022	-0.232	-0.124	-0.001	-0.013	-0.093	0.000
93	A	92	GLU	-1	-0.858	-0.905	6.180	0.912	0.912	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.034	-0.019	8.576	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.907	-0.950	8.725	0.097	0.097	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.036	-0.017	10.860	-0.171	-0.171	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.036	0.018	9.934	0.067	0.067	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.051	-0.029	9.853	0.094	0.094	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.001	-0.008	11.100	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.006	-0.012	12.661	0.112	0.112	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.037	0.022	15.130	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.080	0.046	18.203	0.024	0.024	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.054	-0.033	19.892	0.010	0.010	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.042	-0.015	20.296	0.021	0.021	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.012	-0.003	14.813	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.015	0.003	16.677	0.030	0.030	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.834	0.900	13.482	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.033	-0.015	14.621	0.026	0.026	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.013	0.000	14.584	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.050	-0.017	11.403	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.050	-0.031	14.608	0.112	0.112	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.041	0.021	14.691	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.040	0.013	13.808	0.051	0.051	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.957	-0.967	15.817	-0.645	-0.645	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.944	-0.972	17.142	-0.333	-0.333	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.055	-0.027	17.796	0.051	0.051	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.015	-0.007	18.960	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.837	-0.926	16.863	-0.971	-0.971	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.031	0.009	20.687	0.067	0.067	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.014	-0.009	22.464	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.055	0.015	24.714	0.021	0.021	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.017	0.014	27.775	0.006	0.006	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.838	-0.914	30.995	-0.281	-0.281	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.061	-0.035	32.901	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.013	-0.020	35.584	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.005	0.024	38.671	0.006	0.006	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.093	-0.069	36.576	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.018	0.012	38.301	0.010	0.010	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.842	-0.899	36.430	-0.205	-0.205	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.048	-0.031	38.169	0.011	0.011	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.794	-0.874	38.442	-0.166	-0.166	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.008	-0.038	35.234	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.006	-0.029	37.931	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.005	0.007	40.541	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.006	-0.006	37.450	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.955	-0.985	38.455	-0.164	-0.164	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.779	-0.861	40.083	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.045	-0.021	43.573	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.025	-0.020	39.274	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.803	-0.885	42.063	-0.145	-0.145	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.734	0.859	43.450	0.125	0.125	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.016	-0.004	44.754	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.005	0.011	39.496	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.049	-0.029	43.979	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.001	0.003	46.070	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.013	0.027	44.155	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.024	0.007	46.183	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.825	0.895	43.589	0.123	0.123	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.878	-0.933	43.238	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.813	-0.902	38.147	-0.183	-0.183	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.053	-0.018	42.524	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.051	-0.004	45.125	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.912	0.922	42.711	0.141	0.141	0.000	0.000	0.000	0.000
154	A	153	ASN	0	-0.003	-0.009	43.957	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.025	0.008	46.603	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.090	-0.029	40.878	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.016	-0.015	41.380	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.029	-0.005	41.683	0.008	0.008	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.016	-0.010	42.382	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	159	TRP	0	0.048	-0.002	38.057	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.778	-0.866	44.258	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.008	-0.006	42.512	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.040	0.014	46.616	0.005	0.005	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.824	0.910	48.318	0.105	0.105	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.022	-0.024	48.048	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.015	-0.004	48.157	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.014	0.022	42.598	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.820	0.878	46.778	0.109	0.109	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.005	0.010	42.573	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	169	VAL	0	0.005	-0.009	46.386	0.007	0.007	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.021	0.019	45.835	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	171	SER	0	0.000	-0.034	47.682	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.764	-0.876	48.786	-0.112	-0.112	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.039	-0.014	50.557	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.089	-0.039	53.564	0.006	0.006	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.804	0.866	50.834	0.111	0.111	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.034	0.008	51.947	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.005	0.011	49.269	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.019	-0.011	50.104	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.051	0.028	47.576	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.870	-0.919	48.851	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.796	-0.877	47.210	-0.111	-0.111	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.069	-0.031	48.446	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	ILE	0	0.001	0.006	43.501	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.949	-0.961	44.149	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.048	-0.078	43.712	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.850	-0.890	44.737	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.938	-0.977	44.729	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.940	-0.959	46.230	-0.109	-0.109	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.056	-0.032	43.579	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	190	SER	0	0.000	0.006	44.952	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	PHE	0	-0.002	0.004	39.321	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.005	0.021	42.293	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.037	0.029	36.212	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	194	SER	0	0.049	-0.013	35.984	0.010	0.010	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.005	-0.008	38.045	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.738	0.821	30.248	0.282	0.282	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.021	0.001	33.350	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	MET	0	0.023	0.027	34.112	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.954	0.979	35.206	0.188	0.188	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.834	-0.926	28.357	-0.349	-0.349	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.000	-0.001	31.931	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.012	-0.007	33.989	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.052	-0.009	28.755	0.021	0.021	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.019	0.010	28.730	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.045	-0.019	30.997	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.924	-0.955	33.904	-0.203	-0.203	0.000	0.000	0.000	0.000
208	A	207	ASN	0	-0.174	-0.104	29.149	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	THR	0	0.028	0.029	29.545	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.006	-0.008	30.717	0.012	0.012	0.000	0.000	0.000	0.000
211	A	210	GLU	-1	-0.874	-0.906	29.527	-0.290	-0.290	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.017	0.005	33.111	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.035	-0.016	35.675	0.010	0.010	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.017	0.018	32.667	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.004	0.002	32.703	0.017	0.017	0.000	0.000	0.000	0.000
216	A	215	VAL	0	-0.004	0.007	33.550	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.860	0.928	29.690	0.290	0.290	0.000	0.000	0.000	0.000
218	A	217	TYR	0	-0.002	0.005	35.133	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.743	-0.857	33.871	-0.228	-0.228	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.006	0.004	37.275	0.006	0.006	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.745	0.857	31.976	0.246	0.246	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.830	0.896	27.722	0.324	0.324	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.066	0.033	34.133	0.009	0.009	0.000	0.000	0.000	0.000
224	A	223	SER	0	-0.043	-0.031	29.039	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.021	-0.010	30.889	0.021	0.021	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.034	-0.061	28.696	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	226	THR	0	-0.049	-0.037	28.072	0.015	0.015	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.049	-0.046	25.252	0.005	0.005	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.798	-0.854	22.773	-0.467	-0.467	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.032	-0.024	22.504	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.809	-0.865	24.013	-0.323	-0.323	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.027	0.017	25.190	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.054	-0.012	26.886	0.025	0.025	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.006	-0.004	29.429	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.877	0.937	31.855	0.256	0.256	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.018	0.018	34.199	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.042	-0.034	37.853	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.959	-0.965	40.228	-0.147	-0.147	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.051	-0.036	42.220	0.007	0.007	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.942	-0.953	45.447	-0.111	-0.111	0.000	0.000	0.000	0.000
241	A	240	PHE	0	0.010	0.002	46.868	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.007	-0.010	48.824	0.004	0.004	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.800	-0.880	52.531	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	243	TYR	0	-0.030	-0.061	51.546	0.006	0.006	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.871	0.923	52.904	0.106	0.106	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.843	0.916	57.629	0.085	0.085	0.000	0.000	0.000	0.000
247	A	246	VAL	0	-0.049	-0.025	57.126	0.003	0.003	0.000	0.000	0.000	0.000
248	A	247	ILE	0	-0.033	-0.015	55.695	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	PRO	0	-0.009	0.003	60.182	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.890	-0.942	63.495	-0.073	-0.073	0.000	0.000	0.000	0.000
251	A	250	THR	0	-0.100	-0.051	65.550	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	PHE	0	-0.023	-0.009	67.669	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.788	0.876	69.392	0.056	0.056	0.000	0.000	0.000	0.000
254	A	253	THR	0	-0.024	-0.020	70.778	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.811	0.899	66.516	0.063	0.063	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.005	-0.005	67.527	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	VAL	0	0.001	0.002	65.725	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.016	0.001	64.064	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	SER	0	0.106	0.070	63.055	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.832	0.905	53.537	0.090	0.090	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.769	0.855	59.238	0.067	0.067	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.825	-0.918	60.156	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.057	0.029	61.581	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.937	0.978	55.760	0.080	0.080	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.851	-0.925	59.596	-0.069	-0.069	0.000	0.000	0.000	0.000
266	A	265	SER	0	-0.027	-0.024	61.540	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.013	-0.009	59.421	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.785	0.871	54.661	0.084	0.084	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.840	0.899	60.327	0.060	0.060	0.000	0.000	0.000	0.000
270	A	269	VAL	0	0.009	0.002	63.545	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	MET	0	0.006	0.007	57.176	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	VAL	0	-0.024	0.016	61.259	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	ILE	0	-0.040	-0.021	62.700	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.021	0.014	61.888	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.054	-0.049	58.316	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	LYS	1	0.825	0.928	59.815	0.059	0.059	0.000	0.000	0.000	0.000
277	A	276	GLY	0	-0.006	-0.003	62.013	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	SER	0	-0.040	-0.007	62.774	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.822	-0.889	58.016	-0.080	-0.080	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.012	-0.018	61.554	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.001	0.016	63.236	0.001	0.001	0.000	0.000	0.000	0.000
282	A	281	LYS	1	0.835	0.909	65.767	0.050	0.050	0.000	0.000	0.000	0.000
283	A	282	PHE	0	0.052	0.010	63.499	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	GLU	-1	-0.850	-0.920	69.548	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	284	ILE	0	0.002	-0.002	69.054	0.000	0.000	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.892	-0.948	73.298	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.877	-0.937	75.459	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	287	ASN	0	-0.047	-0.031	75.969	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	288	VAL	0	0.046	0.031	73.433	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	289	MET	0	-0.008	0.022	66.557	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.850	0.917	71.374	0.047	0.047	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.035	-0.003	65.222	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.012	-0.018	69.124	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.023	-0.024	65.784	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	294	LYS	1	0.836	0.892	68.267	0.049	0.049	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.018	-0.008	66.570	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	PRO	0	0.013	-0.002	68.592	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	ASP	-1	-0.916	-0.956	68.740	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	298	TYR	0	-0.031	-0.026	64.652	0.000	0.000	0.000	0.000	0.000	0.000
300	A	299	GLY	0	0.013	0.012	69.550	0.001	0.001	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.853	-0.915	70.597	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	301	VAL	0	-0.024	0.004	66.942	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	VAL	0	-0.007	-0.012	70.392	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	ASP	-1	-0.802	-0.841	67.860	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.886	-0.928	70.416	-0.047	-0.047	0.000	0.000	0.000	0.000
306	A	305	VAL	0	-0.026	-0.011	67.114	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.905	-0.954	70.464	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.036	-0.019	68.936	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.040	-0.010	70.371	0.003	0.003	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.770	0.866	70.771	0.047	0.047	0.000	0.000	0.000	0.000
311	A	310	GLU	-1	-0.887	-0.935	71.671	-0.055	-0.055	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.026	-0.019	73.422	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	312	GLU	-1	-0.911	-0.959	75.288	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.854	-0.902	74.837	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	314	LEU	0	-0.040	-0.021	70.012	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.009	-0.001	72.792	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	ILE	0	-0.040	-0.021	66.807	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	ALA	0	0.003	0.012	66.783	0.000	0.000	0.000	0.000	0.000	0.000
319	A	318	PHE	0	0.053	0.029	61.535	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	ASN	0	0.074	0.036	56.733	0.002	0.002	0.000	0.000	0.000	0.000
321	A	320	PRO	0	0.028	0.009	59.350	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	321	LYS	1	0.837	0.888	54.518	0.080	0.080	0.000	0.000	0.000	0.000
323	A	322	PHE	0	-0.011	-0.005	53.319	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	323	ILE	0	0.024	0.028	55.600	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.789	-0.918	54.271	-0.089	-0.089	0.000	0.000	0.000	0.000
326	A	325	ASP	-1	-0.861	-0.909	51.228	-0.108	-0.108	0.000	0.000	0.000	0.000
327	A	326	VAL	0	0.034	0.031	51.953	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.012	0.007	53.591	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	328	LYS	1	0.793	0.879	50.000	0.102	0.102	0.000	0.000	0.000	0.000
330	A	329	HIS	1	0.802	0.893	46.031	0.121	0.121	0.000	0.000	0.000	0.000
331	A	330	ILE	0	-0.002	0.035	50.700	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.842	-0.935	49.558	-0.111	-0.111	0.000	0.000	0.000	0.000
333	A	332	THR	0	-0.019	-0.013	53.599	0.001	0.001	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.956	-0.982	57.254	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.863	-0.924	59.795	-0.064	-0.064	0.000	0.000	0.000	0.000
336	A	335	ILE	0	-0.053	-0.017	58.481	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	336	GLU	-1	-0.732	-0.838	61.490	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	337	MET	0	-0.062	-0.036	62.097	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	338	ASN	0	0.003	0.015	63.277	0.005	0.005	0.000	0.000	0.000	0.000
340	A	339	PHE	0	0.060	0.000	65.018	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	340	VAL	0	0.035	0.028	67.366	0.002	0.002	0.000	0.000	0.000	0.000
342	A	341	ASP	-1	-0.770	-0.887	69.235	-0.054	-0.054	0.000	0.000	0.000	0.000
343	A	342	SER	0	0.023	0.002	69.025	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	343	THR	0	-0.084	-0.055	67.974	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	SER	0	0.007	0.017	66.045	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	345	PRO	0	0.003	-0.009	61.036	0.000	0.000	0.000	0.000	0.000	0.000
347	A	346	CYS	0	-0.069	-0.004	62.007	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	GLN	0	0.011	-0.006	59.298	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	348	ILE	0	-0.012	-0.020	58.217	0.003	0.003	0.000	0.000	0.000	0.000
350	A	349	ASN	0	0.001	-0.010	57.665	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	350	PRO	0	0.030	0.015	55.426	0.003	0.003	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.026	-0.006	58.466	0.000	0.000	0.000	0.000	0.000	0.000
353	A	352	ASP	-1	-0.907	-0.960	60.754	-0.069	-0.069	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.039	-0.011	55.082	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	354	SER	0	0.006	0.003	56.186	0.001	0.001	0.000	0.000	0.000	0.000
356	A	355	GLY	0	0.039	0.014	53.302	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	356	TYR	0	-0.055	-0.054	48.419	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	357	LEU	0	-0.044	-0.014	53.474	0.005	0.005	0.000	0.000	0.000	0.000
359	A	358	TYR	0	-0.045	-0.049	50.012	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	359	ILE	0	0.020	0.024	55.489	0.004	0.004	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.032	-0.022	56.229	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	361	MET	0	0.029	0.026	58.530	0.004	0.004	0.000	0.000	0.000	0.000
363	A	362	PRO	0	0.020	0.022	60.678	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	363	ILE	0	-0.079	-0.042	61.856	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	ARG	1	0.855	0.915	64.149	0.069	0.069	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.023	0.014	67.930	0.000	0.000	0.000	0.000	0.000	0.000
367	A	366	ALA	0	-0.003	0.006	70.275	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)