FMO DATABASE

FMODB ID: 94JR2

Calculation Name: 1VK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VK4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYP6

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4279566.432857
FMO2-HF: Nuclear repulsion	4166295.571838
FMO2-HF: Total energy	-113270.861019
FMO2-MP2: Total energy	-113602.772902

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:-6:ILE)

Summations of interaction energy for fragment #1(A:-6:ILE)

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.
-2.146	0.143	0.048	-1.011	-1.324	0

Interaction energy analysis for fragmet #1(A:-6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.011

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	-4	HIS	0	-0.015	-0.006	3.736	-0.360	1.122	0.003	-0.741	-0.744	0.003
4	A	-3	HIS	0	-0.019	-0.012	3.480	-1.264	-0.457	0.045	-0.270	-0.580	-0.003
5	A	-2	HIS	0	-0.028	-0.016	5.071	0.070	0.070	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	0.082	0.033	9.057	0.056	0.056	0.000	0.000	0.000	0.000
7	A	0	HIS	0	-0.069	-0.025	12.469	0.065	0.065	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.060	-0.005	8.464	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	2	ILE	0	-0.003	0.006	13.186	0.052	0.052	0.000	0.000	0.000	0.000
10	A	3	THR	0	0.006	-0.010	12.260	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	4	PHE	0	-0.031	-0.014	14.258	0.043	0.043	0.000	0.000	0.000	0.000
12	A	5	ILE	0	0.005	-0.004	16.215	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	6	GLY	0	0.058	0.023	18.306	0.010	0.010	0.000	0.000	0.000	0.000
14	A	7	HIS	0	-0.047	0.011	19.923	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	8	VAL	0	-0.039	-0.011	19.225	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	9	SER	0	-0.013	-0.060	22.118	0.011	0.011	0.000	0.000	0.000	0.000
17	A	10	LYS	1	0.941	0.976	25.556	0.025	0.025	0.000	0.000	0.000	0.000
18	A	11	ASP	-1	-0.835	-0.890	27.853	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	12	VAL	0	-0.021	-0.025	30.569	0.000	0.000	0.000	0.000	0.000	0.000
20	A	13	ASN	0	0.010	0.013	33.159	0.001	0.001	0.000	0.000	0.000	0.000
21	A	14	VAL	0	0.036	0.004	36.592	0.001	0.001	0.000	0.000	0.000	0.000
22	A	15	VAL	0	-0.008	-0.008	40.199	0.000	0.000	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.831	-0.917	42.823	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	17	GLY	0	0.004	0.008	44.691	0.001	0.001	0.000	0.000	0.000	0.000
25	A	18	LYS	1	0.800	0.891	38.183	0.034	0.034	0.000	0.000	0.000	0.000
26	A	19	ARG	1	0.881	0.933	36.035	0.023	0.023	0.000	0.000	0.000	0.000
27	A	20	GLU	-1	-0.835	-0.898	34.527	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	21	ILE	0	-0.047	-0.023	29.877	0.000	0.000	0.000	0.000	0.000	0.000
29	A	22	ALA	0	-0.005	0.003	29.049	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	23	TYR	0	-0.003	-0.004	23.834	0.005	0.005	0.000	0.000	0.000	0.000
31	A	24	GLY	0	0.025	0.001	23.489	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	25	GLY	0	0.097	0.069	23.350	0.001	0.001	0.000	0.000	0.000	0.000
33	A	26	GLY	0	0.034	0.001	23.598	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	27	VAL	0	0.025	0.019	18.949	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	28	VAL	0	-0.026	0.000	19.575	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	29	MET	0	-0.011	0.015	20.578	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	30	GLY	0	0.033	0.026	21.871	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	31	ALA	0	0.021	0.004	16.353	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	32	ILE	0	0.015	-0.001	17.788	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	33	THR	0	-0.039	-0.020	19.453	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	34	SER	0	0.027	-0.020	17.013	0.007	0.007	0.000	0.000	0.000	0.000
42	A	35	SER	0	-0.030	-0.003	15.489	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	36	LEU	0	-0.038	-0.018	17.139	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	37	LEU	0	-0.037	-0.008	20.073	0.007	0.007	0.000	0.000	0.000	0.000
45	A	38	GLY	0	-0.006	0.000	17.840	0.008	0.008	0.000	0.000	0.000	0.000
46	A	39	VAL	0	-0.040	-0.005	15.560	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	40	LYS	1	0.933	0.974	6.692	1.200	1.200	0.000	0.000	0.000	0.000
48	A	41	THR	0	0.008	0.003	12.397	0.028	0.028	0.000	0.000	0.000	0.000
49	A	42	LYS	1	0.822	0.920	6.825	0.634	0.634	0.000	0.000	0.000	0.000
50	A	43	VAL	0	0.006	0.005	11.525	0.055	0.055	0.000	0.000	0.000	0.000
51	A	44	ILE	0	-0.009	0.011	12.481	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	45	THR	0	0.019	-0.033	14.648	0.021	0.021	0.000	0.000	0.000	0.000
53	A	46	LYS	1	0.778	0.879	16.983	0.014	0.014	0.000	0.000	0.000	0.000
54	A	47	CYS	0	-0.038	-0.004	19.441	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	48	THR	0	0.005	0.009	20.611	0.009	0.009	0.000	0.000	0.000	0.000
56	A	49	ARG	1	0.812	0.868	15.648	0.002	0.002	0.000	0.000	0.000	0.000
57	A	50	GLU	-1	-0.839	-0.916	20.270	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	51	ASP	-1	-0.788	-0.856	22.380	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	52	VAL	0	-0.020	0.003	15.502	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	53	SER	0	-0.005	-0.004	18.226	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	54	LYS	1	0.847	0.919	19.526	0.025	0.025	0.000	0.000	0.000	0.000
62	A	55	PHE	0	-0.041	-0.018	18.574	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	56	SER	0	-0.039	-0.034	16.538	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	57	PHE	0	0.042	0.027	16.695	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	58	LEU	0	0.020	0.012	14.845	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	59	ARG	1	0.929	0.956	10.270	0.153	0.153	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.887	-0.918	13.281	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	61	ASN	0	-0.096	-0.066	15.203	0.008	0.008	0.000	0.000	0.000	0.000
69	A	62	GLY	0	-0.032	-0.013	11.886	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	63	VAL	0	-0.044	-0.007	11.026	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	64	GLU	-1	-0.831	-0.914	6.139	-1.101	-1.101	0.000	0.000	0.000	0.000
72	A	65	VAL	0	-0.007	-0.013	9.301	0.030	0.030	0.000	0.000	0.000	0.000
73	A	66	VAL	0	0.009	0.017	9.237	0.005	0.005	0.000	0.000	0.000	0.000
74	A	67	PHE	0	0.033	0.005	11.518	0.017	0.017	0.000	0.000	0.000	0.000
75	A	68	LEU	0	0.022	0.023	13.958	0.028	0.028	0.000	0.000	0.000	0.000
76	A	69	LYS	1	0.911	0.950	16.148	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	70	SER	0	0.064	0.012	18.977	0.003	0.003	0.000	0.000	0.000	0.000
78	A	71	PRO	0	-0.080	-0.038	22.542	0.000	0.000	0.000	0.000	0.000	0.000
79	A	72	ARG	1	0.874	0.941	25.650	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	73	THR	0	0.017	-0.024	23.736	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	74	THR	0	0.012	0.020	25.241	0.006	0.006	0.000	0.000	0.000	0.000
82	A	75	SER	0	-0.065	-0.038	27.146	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	76	ILE	0	0.041	0.020	29.942	0.003	0.003	0.000	0.000	0.000	0.000
84	A	77	GLU	-1	-0.808	-0.882	32.477	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	78	ASN	0	-0.032	-0.012	33.379	0.002	0.002	0.000	0.000	0.000	0.000
86	A	79	ARG	1	0.874	0.923	37.403	0.021	0.021	0.000	0.000	0.000	0.000
87	A	80	TYR	0	-0.075	-0.044	36.206	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	81	GLY	0	0.009	0.022	42.992	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	SER	0	-0.023	-0.031	46.302	0.002	0.002	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.854	-0.900	45.998	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	84	PRO	0	-0.117	-0.084	41.045	0.000	0.000	0.000	0.000	0.000	0.000
92	A	85	ASP	-1	-0.928	-0.953	42.966	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	86	THR	0	0.018	0.010	44.885	0.001	0.001	0.000	0.000	0.000	0.000
94	A	87	ARG	1	0.896	0.945	35.591	0.042	0.042	0.000	0.000	0.000	0.000
95	A	88	GLU	-1	-0.805	-0.879	41.250	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	89	SER	0	-0.061	-0.046	35.729	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	90	PHE	0	0.036	0.008	36.764	0.002	0.002	0.000	0.000	0.000	0.000
98	A	91	LEU	0	-0.021	-0.016	30.491	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	92	ILE	0	-0.004	0.002	33.631	0.003	0.003	0.000	0.000	0.000	0.000
100	A	93	SER	0	-0.015	-0.020	29.166	0.005	0.005	0.000	0.000	0.000	0.000
101	A	94	ALA	0	0.041	0.022	28.820	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	95	ALA	0	-0.032	-0.016	23.642	0.006	0.006	0.000	0.000	0.000	0.000
103	A	96	ASP	-1	-0.818	-0.928	23.635	0.008	0.008	0.000	0.000	0.000	0.000
104	A	97	PRO	0	0.041	0.027	23.858	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	98	PHE	0	-0.079	-0.023	18.252	0.005	0.005	0.000	0.000	0.000	0.000
106	A	99	THR	0	-0.003	-0.017	20.298	0.010	0.010	0.000	0.000	0.000	0.000
107	A	100	GLU	-1	-0.793	-0.921	19.809	0.040	0.040	0.000	0.000	0.000	0.000
108	A	101	SER	0	-0.008	-0.002	17.104	0.002	0.002	0.000	0.000	0.000	0.000
109	A	102	ASP	-1	-0.802	-0.885	15.494	0.022	0.022	0.000	0.000	0.000	0.000
110	A	103	LEU	0	0.004	-0.008	14.907	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	104	ALA	0	-0.031	-0.008	12.281	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	105	PHE	0	-0.024	-0.017	9.229	0.022	0.022	0.000	0.000	0.000	0.000
113	A	106	ILE	0	-0.035	-0.006	10.204	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.791	-0.883	6.138	-1.489	-1.489	0.000	0.000	0.000	0.000
115	A	108	GLY	0	0.033	0.018	10.562	0.006	0.006	0.000	0.000	0.000	0.000
116	A	109	GLU	-1	-0.906	-0.942	12.712	-0.209	-0.209	0.000	0.000	0.000	0.000
117	A	110	ALA	0	-0.010	-0.010	16.062	0.043	0.043	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.019	0.002	15.556	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	112	HIS	0	-0.011	0.020	17.941	0.019	0.019	0.000	0.000	0.000	0.000
120	A	113	ILE	0	0.028	0.018	20.078	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	114	ASN	0	-0.031	-0.035	21.830	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	115	PRO	0	0.004	0.007	23.505	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	116	LEU	0	-0.081	-0.040	25.565	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	117	TRP	0	0.003	0.001	27.287	0.005	0.005	0.000	0.000	0.000	0.000
125	A	118	TYR	0	-0.038	-0.029	29.363	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	119	GLY	0	0.043	0.015	29.976	0.004	0.004	0.000	0.000	0.000	0.000
127	A	120	GLU	-1	-0.766	-0.873	24.044	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	121	PHE	0	0.012	-0.024	20.452	0.000	0.000	0.000	0.000	0.000	0.000
129	A	122	PRO	0	0.023	0.024	24.998	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	123	GLU	-1	-0.742	-0.862	26.660	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	124	ASP	-1	-0.908	-0.949	27.632	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	125	LEU	0	0.003	-0.010	22.084	0.005	0.005	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.032	-0.003	23.503	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	127	PRO	0	-0.012	-0.014	24.608	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	128	VAL	0	0.002	0.010	20.790	0.002	0.002	0.000	0.000	0.000	0.000
136	A	129	LEU	0	0.000	-0.008	17.793	0.002	0.002	0.000	0.000	0.000	0.000
137	A	130	ARG	1	0.765	0.857	20.322	0.067	0.067	0.000	0.000	0.000	0.000
138	A	131	ARG	1	0.831	0.927	20.747	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	132	LYS	1	0.917	0.962	15.965	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	133	VAL	0	0.014	0.027	16.725	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	134	MET	0	0.001	0.007	18.144	0.021	0.021	0.000	0.000	0.000	0.000
142	A	135	PHE	0	-0.021	-0.014	19.873	0.016	0.016	0.000	0.000	0.000	0.000
143	A	136	LEU	0	0.002	0.008	20.402	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	137	SER	0	-0.007	-0.029	22.284	0.005	0.005	0.000	0.000	0.000	0.000
145	A	138	ALA	0	0.010	0.006	23.409	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	139	ASP	-1	-0.827	-0.907	25.815	-0.074	-0.074	0.000	0.000	0.000	0.000
147	A	140	ALA	0	0.052	0.014	27.956	0.004	0.004	0.000	0.000	0.000	0.000
148	A	141	GLN	0	-0.023	-0.012	28.377	0.008	0.008	0.000	0.000	0.000	0.000
149	A	142	GLY	0	-0.035	-0.028	28.396	0.004	0.004	0.000	0.000	0.000	0.000
150	A	143	PHE	0	-0.026	-0.029	26.796	0.003	0.003	0.000	0.000	0.000	0.000
151	A	144	VAL	0	0.019	0.019	32.149	0.003	0.003	0.000	0.000	0.000	0.000
152	A	145	ARG	1	0.849	0.943	31.004	0.049	0.049	0.000	0.000	0.000	0.000
153	A	146	VAL	0	0.038	0.013	33.820	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	147	PRO	0	-0.022	0.007	33.943	0.000	0.000	0.000	0.000	0.000	0.000
155	A	148	GLU	-1	-0.794	-0.869	36.885	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	149	ASN	0	-0.029	-0.029	40.535	0.001	0.001	0.000	0.000	0.000	0.000
157	A	150	GLU	-1	-0.881	-0.938	37.363	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	151	LYS	1	0.799	0.914	37.523	0.017	0.017	0.000	0.000	0.000	0.000
159	A	152	LEU	0	-0.045	-0.020	33.353	0.000	0.000	0.000	0.000	0.000	0.000
160	A	153	VAL	0	-0.027	-0.015	37.656	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	154	TYR	0	-0.047	-0.041	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	155	ARG	1	0.794	0.865	38.634	0.020	0.020	0.000	0.000	0.000	0.000
163	A	156	ASP	-1	-0.705	-0.859	38.376	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	157	TRP	0	-0.046	-0.024	30.477	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	158	GLU	-1	-0.874	-0.940	36.953	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	159	MET	0	-0.015	-0.002	35.297	0.001	0.001	0.000	0.000	0.000	0.000
167	A	160	LYS	1	0.853	0.911	34.637	0.026	0.026	0.000	0.000	0.000	0.000
168	A	161	GLU	-1	-0.886	-0.948	35.066	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	162	LYS	1	0.804	0.890	34.729	0.014	0.014	0.000	0.000	0.000	0.000
170	A	163	TYR	0	-0.001	-0.015	30.091	0.001	0.001	0.000	0.000	0.000	0.000
171	A	164	LEU	0	0.016	0.019	30.515	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.906	0.970	31.316	0.019	0.019	0.000	0.000	0.000	0.000
173	A	166	TYR	0	-0.069	-0.031	27.212	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	167	LEU	0	0.010	0.016	25.859	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	168	ASP	-1	-0.810	-0.878	24.696	-0.085	-0.085	0.000	0.000	0.000	0.000
176	A	169	LEU	0	-0.023	-0.008	26.357	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	170	PHE	0	0.028	0.013	27.310	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.851	0.934	28.446	0.074	0.074	0.000	0.000	0.000	0.000
179	A	172	VAL	0	0.032	0.018	30.365	0.003	0.003	0.000	0.000	0.000	0.000
180	A	173	ASP	-1	-0.854	-0.920	33.524	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	174	SER	0	0.028	-0.013	35.443	0.003	0.003	0.000	0.000	0.000	0.000
182	A	175	ARG	1	0.835	0.908	35.367	0.049	0.049	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.786	-0.875	33.862	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	177	ALA	0	0.010	0.005	37.501	0.002	0.002	0.000	0.000	0.000	0.000
185	A	178	GLU	-1	-0.897	-0.932	39.073	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	179	THR	0	-0.051	-0.031	39.416	0.003	0.003	0.000	0.000	0.000	0.000
187	A	180	LEU	0	-0.034	-0.009	35.436	0.001	0.001	0.000	0.000	0.000	0.000
188	A	181	THR	0	-0.073	-0.051	40.083	0.001	0.001	0.000	0.000	0.000	0.000
189	A	182	GLY	0	0.015	0.028	42.994	0.001	0.001	0.000	0.000	0.000	0.000
190	A	183	THR	0	-0.009	0.001	45.107	0.001	0.001	0.000	0.000	0.000	0.000
191	A	184	ASN	0	0.056	0.022	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	185	ASP	-1	-0.878	-0.942	45.337	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	186	LEU	0	0.036	0.014	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	187	ARG	1	0.828	0.873	41.427	0.042	0.042	0.000	0.000	0.000	0.000
195	A	188	GLU	-1	-0.801	-0.891	42.854	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	189	SER	0	0.005	0.001	40.617	0.000	0.000	0.000	0.000	0.000	0.000
197	A	190	CYS	0	-0.066	-0.037	38.726	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	191	ARG	1	0.843	0.908	39.477	0.035	0.035	0.000	0.000	0.000	0.000
199	A	192	ILE	0	0.047	0.028	41.678	0.000	0.000	0.000	0.000	0.000	0.000
200	A	193	ILE	0	0.027	0.020	35.612	0.001	0.001	0.000	0.000	0.000	0.000
201	A	194	ARG	1	0.858	0.945	36.029	0.049	0.049	0.000	0.000	0.000	0.000
202	A	195	SER	0	-0.099	-0.060	38.185	0.001	0.001	0.000	0.000	0.000	0.000
203	A	196	PHE	0	0.027	0.014	37.654	0.002	0.002	0.000	0.000	0.000	0.000
204	A	197	GLY	0	-0.020	-0.014	35.774	0.001	0.001	0.000	0.000	0.000	0.000
205	A	198	ALA	0	-0.033	-0.006	32.860	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	199	LYS	1	0.864	0.915	28.368	0.067	0.067	0.000	0.000	0.000	0.000
207	A	200	ILE	0	0.014	-0.005	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	201	ILE	0	0.001	0.017	31.409	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	202	LEU	0	-0.013	0.001	28.933	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	203	ALA	0	0.059	0.019	32.493	0.001	0.001	0.000	0.000	0.000	0.000
211	A	204	THR	0	-0.061	-0.033	32.281	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	205	HIS	0	0.088	0.036	35.335	0.004	0.004	0.000	0.000	0.000	0.000
213	A	206	ALA	0	-0.026	-0.029	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	207	SER	0	-0.025	-0.014	39.713	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	208	GLY	0	0.039	0.008	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	209	VAL	0	-0.042	-0.008	32.695	0.000	0.000	0.000	0.000	0.000	0.000
217	A	210	ILE	0	-0.011	-0.003	36.081	0.001	0.001	0.000	0.000	0.000	0.000
218	A	211	VAL	0	-0.002	-0.007	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	212	PHE	0	0.000	-0.009	35.189	0.003	0.003	0.000	0.000	0.000	0.000
220	A	213	ASP	-1	-0.781	-0.897	34.633	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	214	GLY	0	-0.049	-0.019	36.266	0.002	0.002	0.000	0.000	0.000	0.000
222	A	215	ASN	0	-0.044	-0.025	39.100	0.005	0.005	0.000	0.000	0.000	0.000
223	A	216	PHE	0	0.015	0.003	38.704	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	217	TYR	0	-0.025	-0.014	36.120	0.000	0.000	0.000	0.000	0.000	0.000
225	A	218	GLU	-1	-0.824	-0.875	37.466	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	219	ALA	0	-0.019	-0.006	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	220	SER	0	-0.002	0.008	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	221	PHE	0	-0.015	-0.012	34.003	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	222	ARG	1	0.936	0.960	37.680	0.056	0.056	0.000	0.000	0.000	0.000
230	A	223	SER	0	0.038	0.027	37.253	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	224	TRP	0	-0.028	-0.023	37.785	0.002	0.002	0.000	0.000	0.000	0.000
232	A	225	SER	0	0.029	0.010	38.632	0.002	0.002	0.000	0.000	0.000	0.000
233	A	226	LEU	0	0.044	0.006	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	227	GLU	-1	-0.884	-0.947	35.692	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	228	GLY	0	-0.026	0.008	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	229	ARG	1	0.941	0.953	33.501	0.045	0.045	0.000	0.000	0.000	0.000
237	A	230	THR	0	0.028	0.017	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	231	GLY	0	0.054	0.017	28.911	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	232	ARG	1	0.935	0.987	28.832	0.055	0.055	0.000	0.000	0.000	0.000
240	A	233	GLY	0	0.041	0.017	30.426	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	234	ASP	-1	-0.842	-0.919	25.049	-0.098	-0.098	0.000	0.000	0.000	0.000
242	A	235	THR	0	-0.016	-0.026	25.401	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	236	CYS	0	-0.008	-0.001	26.489	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	237	THR	0	-0.001	-0.018	25.064	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	238	ALA	0	0.017	0.011	21.902	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	239	ALA	0	0.017	0.016	23.066	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	240	PHE	0	-0.007	-0.002	25.331	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	241	LEU	0	0.013	0.003	21.577	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	242	VAL	0	-0.012	0.001	20.080	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	243	GLY	0	0.025	-0.002	22.319	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	244	PHE	0	0.005	0.001	25.687	0.002	0.002	0.000	0.000	0.000	0.000
252	A	245	VAL	0	-0.016	0.003	20.426	0.003	0.003	0.000	0.000	0.000	0.000
253	A	246	PHE	0	-0.038	-0.023	16.125	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	247	LYS	1	0.863	0.920	20.078	0.229	0.229	0.000	0.000	0.000	0.000
255	A	248	LYS	1	0.857	0.942	20.959	0.212	0.212	0.000	0.000	0.000	0.000
256	A	249	MET	0	-0.015	0.017	25.804	0.014	0.014	0.000	0.000	0.000	0.000
257	A	250	SER	0	0.032	0.013	28.974	0.001	0.001	0.000	0.000	0.000	0.000
258	A	251	ILE	0	0.070	0.031	31.441	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	252	GLU	-1	-0.816	-0.891	32.451	-0.073	-0.073	0.000	0.000	0.000	0.000
260	A	253	LYS	1	0.961	0.971	32.449	0.087	0.087	0.000	0.000	0.000	0.000
261	A	254	ALA	0	0.032	0.023	28.704	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	255	THR	0	0.000	-0.016	30.293	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	256	LYS	1	0.827	0.899	32.764	0.072	0.072	0.000	0.000	0.000	0.000
264	A	257	PHE	0	0.003	0.012	25.285	0.001	0.001	0.000	0.000	0.000	0.000
265	A	258	ALA	0	0.006	0.006	29.045	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	259	ALA	0	0.035	0.023	30.017	0.000	0.000	0.000	0.000	0.000	0.000
267	A	260	ALA	0	0.012	0.018	32.153	0.003	0.003	0.000	0.000	0.000	0.000
268	A	261	VAL	0	0.034	0.003	26.460	0.001	0.001	0.000	0.000	0.000	0.000
269	A	262	THR	0	-0.056	-0.039	29.847	0.001	0.001	0.000	0.000	0.000	0.000
270	A	263	SER	0	0.006	-0.015	31.401	0.005	0.005	0.000	0.000	0.000	0.000
271	A	264	VAL	0	-0.028	0.001	29.889	0.004	0.004	0.000	0.000	0.000	0.000
272	A	265	LYS	1	0.851	0.941	28.031	0.089	0.089	0.000	0.000	0.000	0.000
273	A	266	MET	0	-0.087	-0.014	30.593	0.005	0.005	0.000	0.000	0.000	0.000
274	A	267	ARG	1	0.846	0.912	31.951	0.090	0.090	0.000	0.000	0.000	0.000
275	A	268	HIS	1	0.793	0.875	28.726	0.096	0.096	0.000	0.000	0.000	0.000
276	A	269	PRO	0	0.072	0.036	31.985	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	270	GLY	0	0.002	0.009	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	271	PRO	0	0.024	-0.011	23.579	0.002	0.002	0.000	0.000	0.000	0.000
279	A	272	LEU	0	0.008	0.007	23.763	0.005	0.005	0.000	0.000	0.000	0.000
280	A	273	ARG	1	0.887	0.936	24.241	0.081	0.081	0.000	0.000	0.000	0.000
281	A	274	ARG	1	1.003	0.986	18.361	0.200	0.200	0.000	0.000	0.000	0.000
282	A	275	GLU	-1	-0.828	-0.905	24.630	-0.095	-0.095	0.000	0.000	0.000	0.000
283	A	276	ASP	-1	-0.765	-0.849	27.739	-0.095	-0.095	0.000	0.000	0.000	0.000
284	A	277	LEU	0	-0.027	-0.019	22.907	0.003	0.003	0.000	0.000	0.000	0.000
285	A	278	GLU	-1	-0.901	-0.942	27.500	-0.105	-0.105	0.000	0.000	0.000	0.000
286	A	279	ALA	0	-0.069	-0.035	30.453	0.005	0.005	0.000	0.000	0.000	0.000
287	A	280	ILE	0	-0.072	-0.019	26.972	0.003	0.003	0.000	0.000	0.000	0.000
288	A	281	SER	0	-0.007	0.002	30.932	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ILE)