FMO DATABASE

FMODB ID: MVGLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4289552.235882
FMO2-HF: Nuclear repulsion	4176280.927367
FMO2-HF: Total energy	-113271.308515
FMO2-MP2: Total energy	-113603.396449

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.
-3.474	-0.851	1.783	-1.733	-2.673	-0.003

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 : -0.005 / 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	-0.029	-0.023	3.752	-0.390	1.105	0.001	-0.747	-0.749	0.004
4	A	-3	HIS	0	-0.041	-0.014	2.563	-2.992	-1.864	1.782	-0.986	-1.924	-0.007
5	A	-2	HIS	0	-0.021	-0.019	4.881	0.188	0.188	0.000	0.000	0.000	0.000
6	A	-1	HIS	0	0.073	0.032	8.589	0.107	0.107	0.000	0.000	0.000	0.000
7	A	0	HIS	0	-0.081	-0.034	11.875	0.073	0.073	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.036	0.006	8.443	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	2	ILE	0	-0.005	0.005	12.750	0.052	0.052	0.000	0.000	0.000	0.000
10	A	3	THR	0	-0.004	-0.017	12.031	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	4	PHE	0	-0.002	-0.005	14.055	0.036	0.036	0.000	0.000	0.000	0.000
12	A	5	ILE	0	-0.001	-0.006	15.985	0.000	0.000	0.000	0.000	0.000	0.000
13	A	6	GLY	0	0.046	0.024	18.394	0.004	0.004	0.000	0.000	0.000	0.000
14	A	7	HIS	0	-0.025	0.011	20.161	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	8	VAL	0	-0.015	0.003	18.931	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	9	SER	0	-0.036	-0.061	21.981	0.011	0.011	0.000	0.000	0.000	0.000
17	A	10	LYS	1	0.970	0.985	25.556	0.005	0.005	0.000	0.000	0.000	0.000
18	A	11	ASP	-1	-0.820	-0.870	27.731	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	12	VAL	0	-0.011	-0.019	30.175	0.000	0.000	0.000	0.000	0.000	0.000
20	A	13	ASN	0	-0.008	0.010	33.277	0.000	0.000	0.000	0.000	0.000	0.000
21	A	14	VAL	0	-0.002	-0.005	36.660	0.000	0.000	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.036	0.017	40.292	0.000	0.000	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.866	-0.938	42.966	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	17	GLY	0	0.015	0.018	44.971	0.001	0.001	0.000	0.000	0.000	0.000
25	A	18	LYS	1	0.788	0.889	38.534	0.022	0.022	0.000	0.000	0.000	0.000
26	A	19	ARG	1	0.880	0.922	36.595	0.009	0.009	0.000	0.000	0.000	0.000
27	A	20	GLU	-1	-0.830	-0.898	34.796	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	21	ILE	0	-0.041	-0.029	30.236	0.001	0.001	0.000	0.000	0.000	0.000
29	A	22	ALA	0	-0.013	0.001	28.671	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	23	TYR	0	0.000	-0.014	23.868	0.006	0.006	0.000	0.000	0.000	0.000
31	A	24	GLY	0	0.014	-0.004	23.850	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	25	GLY	0	0.055	0.044	23.288	0.000	0.000	0.000	0.000	0.000	0.000
33	A	26	GLY	0	0.027	0.003	23.706	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	27	VAL	0	0.010	0.002	18.882	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	28	VAL	0	-0.001	0.006	19.549	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	29	MET	0	-0.024	0.016	20.700	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	30	GLY	0	0.024	0.015	21.689	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	31	ALA	0	0.034	0.014	16.200	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	32	ILE	0	0.008	-0.002	17.524	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	33	THR	0	-0.041	-0.027	19.237	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	34	SER	0	0.027	-0.026	16.633	0.005	0.005	0.000	0.000	0.000	0.000
42	A	35	SER	0	-0.055	-0.009	15.364	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	36	LEU	0	-0.035	-0.015	16.833	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	37	LEU	0	-0.027	-0.005	20.037	0.003	0.003	0.000	0.000	0.000	0.000
45	A	38	GLY	0	0.011	0.014	17.279	0.000	0.000	0.000	0.000	0.000	0.000
46	A	39	VAL	0	-0.020	-0.017	14.933	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	40	LYS	1	0.904	0.966	6.122	1.110	1.110	0.000	0.000	0.000	0.000
48	A	41	THR	0	0.015	0.012	11.882	0.034	0.034	0.000	0.000	0.000	0.000
49	A	42	LYS	1	0.841	0.930	6.866	0.346	0.346	0.000	0.000	0.000	0.000
50	A	43	VAL	0	0.000	0.003	11.625	0.040	0.040	0.000	0.000	0.000	0.000
51	A	44	ILE	0	-0.013	0.009	12.529	0.000	0.000	0.000	0.000	0.000	0.000
52	A	45	THR	0	-0.003	-0.039	14.873	0.007	0.007	0.000	0.000	0.000	0.000
53	A	46	LYS	1	0.794	0.894	17.310	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	47	CYS	0	-0.058	-0.020	19.452	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	48	THR	0	0.022	0.007	20.972	0.011	0.011	0.000	0.000	0.000	0.000
56	A	49	ARG	1	0.802	0.864	15.955	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	50	GLU	-1	-0.835	-0.916	20.553	0.007	0.007	0.000	0.000	0.000	0.000
58	A	51	ASP	-1	-0.786	-0.839	22.606	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	52	VAL	0	-0.013	0.004	15.767	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	53	SER	0	-0.001	-0.001	18.240	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	54	LYS	1	0.829	0.902	19.981	0.001	0.001	0.000	0.000	0.000	0.000
62	A	55	PHE	0	-0.005	-0.006	18.798	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	56	SER	0	-0.035	-0.031	16.644	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	57	PHE	0	0.052	0.022	16.344	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	58	LEU	0	0.014	0.016	14.974	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	59	ARG	1	0.890	0.942	10.818	0.070	0.070	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.850	-0.900	13.274	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	61	ASN	0	-0.096	-0.052	15.608	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	62	GLY	0	-0.011	-0.006	11.811	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	63	VAL	0	-0.038	-0.010	10.980	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	64	GLU	-1	-0.834	-0.921	6.213	-0.809	-0.809	0.000	0.000	0.000	0.000
72	A	65	VAL	0	-0.012	-0.012	9.318	0.029	0.029	0.000	0.000	0.000	0.000
73	A	66	VAL	0	0.011	0.011	9.597	0.018	0.018	0.000	0.000	0.000	0.000
74	A	67	PHE	0	0.046	0.011	11.954	0.013	0.013	0.000	0.000	0.000	0.000
75	A	68	LEU	0	0.014	0.021	14.104	0.025	0.025	0.000	0.000	0.000	0.000
76	A	69	LYS	1	0.865	0.921	16.242	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	70	SER	0	0.071	0.031	19.152	0.002	0.002	0.000	0.000	0.000	0.000
78	A	71	PRO	0	-0.064	-0.024	22.775	0.001	0.001	0.000	0.000	0.000	0.000
79	A	72	ARG	1	0.838	0.908	25.645	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	73	THR	0	0.017	-0.024	23.760	0.003	0.003	0.000	0.000	0.000	0.000
81	A	74	THR	0	0.018	0.020	25.265	0.004	0.004	0.000	0.000	0.000	0.000
82	A	75	SER	0	-0.078	-0.044	27.218	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	76	ILE	0	0.040	0.022	29.913	0.003	0.003	0.000	0.000	0.000	0.000
84	A	77	GLU	-1	-0.780	-0.858	32.570	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	78	ASN	0	-0.025	-0.009	33.244	0.001	0.001	0.000	0.000	0.000	0.000
86	A	79	ARG	1	0.844	0.907	37.276	0.008	0.008	0.000	0.000	0.000	0.000
87	A	80	TYR	0	-0.048	-0.039	36.442	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	81	GLY	0	0.012	0.014	43.260	0.001	0.001	0.000	0.000	0.000	0.000
89	A	82	SER	0	-0.041	-0.026	46.653	0.001	0.001	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.844	-0.896	45.768	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	84	PRO	0	-0.099	-0.083	40.871	0.001	0.001	0.000	0.000	0.000	0.000
92	A	85	ASP	-1	-0.925	-0.944	42.770	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	86	THR	0	0.011	0.000	45.083	0.000	0.000	0.000	0.000	0.000	0.000
94	A	87	ARG	1	0.900	0.946	35.941	0.025	0.025	0.000	0.000	0.000	0.000
95	A	88	GLU	-1	-0.833	-0.895	41.039	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	89	SER	0	-0.027	-0.028	35.703	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	90	PHE	0	0.023	0.012	36.864	0.001	0.001	0.000	0.000	0.000	0.000
98	A	91	LEU	0	-0.010	-0.010	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	92	ILE	0	-0.005	0.001	34.173	0.002	0.002	0.000	0.000	0.000	0.000
100	A	93	SER	0	-0.031	-0.026	29.279	0.004	0.004	0.000	0.000	0.000	0.000
101	A	94	ALA	0	0.049	0.029	28.718	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	95	ALA	0	-0.018	-0.007	23.587	0.005	0.005	0.000	0.000	0.000	0.000
103	A	96	ASP	-1	-0.793	-0.910	23.659	0.039	0.039	0.000	0.000	0.000	0.000
104	A	97	PRO	0	0.032	0.019	23.865	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	98	PHE	0	-0.076	-0.018	18.435	0.008	0.008	0.000	0.000	0.000	0.000
106	A	99	THR	0	0.037	-0.009	20.206	0.007	0.007	0.000	0.000	0.000	0.000
107	A	100	GLU	-1	-0.772	-0.894	19.600	0.095	0.095	0.000	0.000	0.000	0.000
108	A	101	SER	0	-0.018	-0.016	17.060	0.010	0.010	0.000	0.000	0.000	0.000
109	A	102	ASP	-1	-0.810	-0.878	15.448	0.093	0.093	0.000	0.000	0.000	0.000
110	A	103	LEU	0	0.008	-0.004	14.934	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	104	ALA	0	-0.028	-0.007	12.510	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	105	PHE	0	-0.013	-0.007	9.142	0.062	0.062	0.000	0.000	0.000	0.000
113	A	106	ILE	0	-0.034	-0.008	9.944	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.786	-0.879	5.898	-1.133	-1.133	0.000	0.000	0.000	0.000
115	A	108	GLY	0	0.031	0.015	10.363	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	109	GLU	-1	-0.853	-0.906	12.563	-0.181	-0.181	0.000	0.000	0.000	0.000
117	A	110	ALA	0	-0.014	-0.012	15.782	0.039	0.039	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.016	0.005	15.282	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	112	HIS	0	-0.008	0.020	17.683	0.014	0.014	0.000	0.000	0.000	0.000
120	A	113	ILE	0	0.017	0.017	19.814	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	114	ASN	0	-0.056	-0.051	21.939	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	115	PRO	0	0.002	0.014	23.531	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	116	LEU	0	-0.081	-0.045	25.550	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	117	TRP	0	0.015	-0.002	27.431	0.002	0.002	0.000	0.000	0.000	0.000
125	A	118	TYR	0	-0.044	-0.026	29.405	0.001	0.001	0.000	0.000	0.000	0.000
126	A	119	GLY	0	0.039	0.010	30.029	0.002	0.002	0.000	0.000	0.000	0.000
127	A	120	GLU	-1	-0.775	-0.875	24.251	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	121	PHE	0	0.017	-0.022	20.376	0.004	0.004	0.000	0.000	0.000	0.000
129	A	122	PRO	0	0.017	0.023	24.902	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	123	GLU	-1	-0.712	-0.829	26.469	0.004	0.004	0.000	0.000	0.000	0.000
131	A	124	ASP	-1	-0.878	-0.940	26.955	0.029	0.029	0.000	0.000	0.000	0.000
132	A	125	LEU	0	-0.004	-0.017	21.902	0.005	0.005	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.018	0.002	23.219	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	127	PRO	0	-0.008	-0.013	24.450	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	128	VAL	0	-0.034	0.002	20.690	0.002	0.002	0.000	0.000	0.000	0.000
136	A	129	LEU	0	0.027	0.012	17.664	0.010	0.010	0.000	0.000	0.000	0.000
137	A	130	ARG	1	0.786	0.865	20.147	0.038	0.038	0.000	0.000	0.000	0.000
138	A	131	ARG	1	0.768	0.873	20.611	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	132	LYS	1	0.902	0.951	15.544	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	133	VAL	0	0.013	0.026	16.320	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	134	MET	0	-0.006	0.010	17.556	0.016	0.016	0.000	0.000	0.000	0.000
142	A	135	PHE	0	0.008	0.003	19.629	0.012	0.012	0.000	0.000	0.000	0.000
143	A	136	LEU	0	0.005	0.001	20.002	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	137	SER	0	0.002	-0.017	22.094	0.001	0.001	0.000	0.000	0.000	0.000
145	A	138	ALA	0	0.025	0.010	23.249	0.002	0.002	0.000	0.000	0.000	0.000
146	A	139	ASP	-1	-0.821	-0.895	25.648	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	140	ALA	0	0.065	0.020	27.892	0.005	0.005	0.000	0.000	0.000	0.000
148	A	141	GLN	0	-0.010	-0.013	28.091	0.006	0.006	0.000	0.000	0.000	0.000
149	A	142	GLY	0	-0.040	-0.025	28.234	0.003	0.003	0.000	0.000	0.000	0.000
150	A	143	PHE	0	-0.035	-0.033	26.789	0.004	0.004	0.000	0.000	0.000	0.000
151	A	144	VAL	0	0.006	0.016	32.115	0.002	0.002	0.000	0.000	0.000	0.000
152	A	145	ARG	1	0.836	0.936	30.892	0.027	0.027	0.000	0.000	0.000	0.000
153	A	146	VAL	0	0.059	0.020	33.991	0.001	0.001	0.000	0.000	0.000	0.000
154	A	147	PRO	0	-0.003	0.001	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	148	GLU	-1	-0.809	-0.871	36.963	0.001	0.001	0.000	0.000	0.000	0.000
156	A	149	ASN	0	-0.036	-0.020	40.154	0.001	0.001	0.000	0.000	0.000	0.000
157	A	150	GLU	-1	-0.874	-0.932	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	151	LYS	1	0.791	0.876	37.283	0.006	0.006	0.000	0.000	0.000	0.000
159	A	152	LEU	0	-0.038	-0.018	33.364	0.001	0.001	0.000	0.000	0.000	0.000
160	A	153	VAL	0	-0.034	-0.001	37.454	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	154	TYR	0	-0.017	-0.031	35.416	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	155	ARG	1	0.775	0.850	38.752	0.007	0.007	0.000	0.000	0.000	0.000
163	A	156	ASP	-1	-0.708	-0.847	38.490	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	157	TRP	0	-0.040	-0.024	30.389	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	158	GLU	-1	-0.876	-0.949	37.081	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	159	MET	0	-0.034	-0.018	35.126	0.001	0.001	0.000	0.000	0.000	0.000
167	A	160	LYS	1	0.838	0.909	34.298	0.012	0.012	0.000	0.000	0.000	0.000
168	A	161	GLU	-1	-0.844	-0.915	34.596	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	162	LYS	1	0.777	0.892	34.663	0.000	0.000	0.000	0.000	0.000	0.000
170	A	163	TYR	0	-0.046	-0.051	29.910	0.002	0.002	0.000	0.000	0.000	0.000
171	A	164	LEU	0	0.006	0.005	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	165	LYS	1	0.890	0.959	30.856	0.002	0.002	0.000	0.000	0.000	0.000
173	A	166	TYR	0	-0.028	-0.016	27.001	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	167	LEU	0	-0.005	0.014	25.537	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	168	ASP	-1	-0.804	-0.886	24.499	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	169	LEU	0	-0.030	-0.010	26.215	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	170	PHE	0	0.020	0.009	27.144	0.000	0.000	0.000	0.000	0.000	0.000
178	A	171	LYS	1	0.804	0.904	28.359	0.047	0.047	0.000	0.000	0.000	0.000
179	A	172	VAL	0	0.028	0.013	30.262	0.004	0.004	0.000	0.000	0.000	0.000
180	A	173	ASP	-1	-0.807	-0.883	33.404	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	174	SER	0	0.020	-0.031	35.124	0.003	0.003	0.000	0.000	0.000	0.000
182	A	175	ARG	1	0.824	0.903	35.265	0.032	0.032	0.000	0.000	0.000	0.000
183	A	176	GLU	-1	-0.764	-0.849	33.538	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	177	ALA	0	-0.001	-0.001	36.966	0.002	0.002	0.000	0.000	0.000	0.000
185	A	178	GLU	-1	-0.874	-0.916	38.649	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	179	THR	0	-0.048	-0.031	39.108	0.002	0.002	0.000	0.000	0.000	0.000
187	A	180	LEU	0	-0.025	-0.006	35.107	0.002	0.002	0.000	0.000	0.000	0.000
188	A	181	THR	0	-0.098	-0.070	39.759	0.001	0.001	0.000	0.000	0.000	0.000
189	A	182	GLY	0	0.020	0.027	42.865	0.001	0.001	0.000	0.000	0.000	0.000
190	A	183	THR	0	-0.017	-0.015	44.854	0.000	0.000	0.000	0.000	0.000	0.000
191	A	184	ASN	0	0.068	0.031	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	185	ASP	-1	-0.812	-0.900	45.292	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	186	LEU	0	0.001	-0.001	38.372	0.000	0.000	0.000	0.000	0.000	0.000
194	A	187	ARG	1	0.810	0.871	40.776	0.033	0.033	0.000	0.000	0.000	0.000
195	A	188	GLU	-1	-0.795	-0.892	42.416	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	189	SER	0	0.008	0.005	40.442	0.000	0.000	0.000	0.000	0.000	0.000
197	A	190	CYS	0	-0.078	-0.045	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	191	ARG	1	0.815	0.892	39.182	0.026	0.026	0.000	0.000	0.000	0.000
199	A	192	ILE	0	0.037	0.024	41.480	0.001	0.001	0.000	0.000	0.000	0.000
200	A	193	ILE	0	0.025	0.013	35.323	0.001	0.001	0.000	0.000	0.000	0.000
201	A	194	ARG	1	0.841	0.927	35.580	0.037	0.037	0.000	0.000	0.000	0.000
202	A	195	SER	0	-0.094	-0.050	37.881	0.001	0.001	0.000	0.000	0.000	0.000
203	A	196	PHE	0	0.040	0.015	37.103	0.002	0.002	0.000	0.000	0.000	0.000
204	A	197	GLY	0	-0.006	-0.012	35.185	0.002	0.002	0.000	0.000	0.000	0.000
205	A	198	ALA	0	-0.018	-0.004	32.580	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	199	LYS	1	0.846	0.920	28.174	0.041	0.041	0.000	0.000	0.000	0.000
207	A	200	ILE	0	0.003	0.000	29.128	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	201	ILE	0	-0.024	0.003	31.353	0.001	0.001	0.000	0.000	0.000	0.000
209	A	202	LEU	0	-0.015	-0.009	28.570	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	203	ALA	0	0.073	0.023	32.226	0.002	0.002	0.000	0.000	0.000	0.000
211	A	204	THR	0	-0.043	-0.026	32.330	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	205	HIS	0	0.094	0.050	35.269	0.005	0.005	0.000	0.000	0.000	0.000
213	A	206	ALA	0	0.014	-0.005	37.702	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	207	SER	0	-0.035	-0.015	39.747	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	208	GLY	0	0.047	0.011	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	209	VAL	0	-0.051	-0.011	32.497	0.001	0.001	0.000	0.000	0.000	0.000
217	A	210	ILE	0	-0.005	0.007	35.858	0.000	0.000	0.000	0.000	0.000	0.000
218	A	211	VAL	0	0.000	-0.007	32.444	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	212	PHE	0	-0.002	-0.011	34.793	0.002	0.002	0.000	0.000	0.000	0.000
220	A	213	ASP	-1	-0.760	-0.869	34.286	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	214	GLY	0	-0.042	-0.012	35.782	0.002	0.002	0.000	0.000	0.000	0.000
222	A	215	ASN	0	-0.025	-0.005	38.867	0.004	0.004	0.000	0.000	0.000	0.000
223	A	216	PHE	0	0.016	0.001	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	217	TYR	0	-0.043	-0.049	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	218	GLU	-1	-0.819	-0.878	37.453	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	219	ALA	0	-0.024	-0.010	35.676	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	220	SER	0	0.011	0.010	37.370	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	221	PHE	0	-0.016	-0.009	33.733	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	222	ARG	1	0.927	0.954	37.205	0.047	0.047	0.000	0.000	0.000	0.000
230	A	223	SER	0	0.027	0.018	36.922	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	224	TRP	0	-0.017	-0.012	37.436	0.002	0.002	0.000	0.000	0.000	0.000
232	A	225	SER	0	-0.016	-0.036	38.189	0.002	0.002	0.000	0.000	0.000	0.000
233	A	226	LEU	0	0.036	0.007	38.541	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	227	GLU	-1	-0.819	-0.889	35.349	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	228	GLY	0	-0.003	0.015	33.678	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	229	ARG	1	0.954	0.957	33.123	0.034	0.034	0.000	0.000	0.000	0.000
237	A	230	THR	0	-0.007	0.008	30.610	0.001	0.001	0.000	0.000	0.000	0.000
238	A	231	GLY	0	0.041	0.008	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	232	ARG	1	0.834	0.924	28.787	0.041	0.041	0.000	0.000	0.000	0.000
240	A	233	GLY	0	0.047	0.025	30.307	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	234	ASP	-1	-0.804	-0.896	24.821	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	235	THR	0	-0.020	-0.022	25.205	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	236	CYS	0	0.012	0.010	26.175	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	237	THR	0	-0.025	-0.023	24.651	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	238	ALA	0	0.015	0.009	21.547	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	239	ALA	0	0.010	0.009	22.711	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	240	PHE	0	-0.003	-0.001	25.029	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	241	LEU	0	0.012	0.006	21.397	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	242	VAL	0	-0.011	-0.001	19.523	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	243	GLY	0	0.032	0.004	21.891	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	244	PHE	0	-0.018	-0.015	25.281	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	245	VAL	0	0.004	0.015	20.370	0.000	0.000	0.000	0.000	0.000	0.000
253	A	246	PHE	0	-0.027	-0.010	15.681	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	247	LYS	1	0.833	0.901	19.289	0.216	0.216	0.000	0.000	0.000	0.000
255	A	248	LYS	1	0.811	0.904	20.104	0.203	0.203	0.000	0.000	0.000	0.000
256	A	249	MET	0	-0.025	0.014	25.117	0.013	0.013	0.000	0.000	0.000	0.000
257	A	250	SER	0	0.041	0.012	28.447	0.002	0.002	0.000	0.000	0.000	0.000
258	A	251	ILE	0	0.051	0.024	31.067	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	252	GLU	-1	-0.823	-0.892	32.053	-0.064	-0.064	0.000	0.000	0.000	0.000
260	A	253	LYS	1	0.962	0.976	31.999	0.077	0.077	0.000	0.000	0.000	0.000
261	A	254	ALA	0	0.026	0.018	28.388	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	255	THR	0	0.000	-0.017	29.934	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	256	LYS	1	0.847	0.916	32.517	0.063	0.063	0.000	0.000	0.000	0.000
264	A	257	PHE	0	0.018	0.014	24.969	0.001	0.001	0.000	0.000	0.000	0.000
265	A	258	ALA	0	0.006	0.006	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	259	ALA	0	0.041	0.030	29.656	0.001	0.001	0.000	0.000	0.000	0.000
267	A	260	ALA	0	0.015	0.022	31.819	0.003	0.003	0.000	0.000	0.000	0.000
268	A	261	VAL	0	0.030	0.006	26.066	0.001	0.001	0.000	0.000	0.000	0.000
269	A	262	THR	0	-0.035	-0.037	29.464	0.001	0.001	0.000	0.000	0.000	0.000
270	A	263	SER	0	-0.008	-0.024	30.940	0.005	0.005	0.000	0.000	0.000	0.000
271	A	264	VAL	0	-0.039	-0.011	29.710	0.004	0.004	0.000	0.000	0.000	0.000
272	A	265	LYS	1	0.847	0.927	27.727	0.070	0.070	0.000	0.000	0.000	0.000
273	A	266	MET	0	-0.086	-0.014	30.223	0.005	0.005	0.000	0.000	0.000	0.000
274	A	267	ARG	1	0.825	0.909	31.445	0.078	0.078	0.000	0.000	0.000	0.000
275	A	268	HIS	1	0.814	0.891	28.836	0.078	0.078	0.000	0.000	0.000	0.000
276	A	269	PRO	0	0.073	0.034	32.125	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	270	GLY	0	0.004	0.012	28.133	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	271	PRO	0	0.027	-0.002	23.403	0.003	0.003	0.000	0.000	0.000	0.000
279	A	272	LEU	0	0.008	0.005	23.439	0.004	0.004	0.000	0.000	0.000	0.000
280	A	273	ARG	1	0.862	0.928	24.179	0.069	0.069	0.000	0.000	0.000	0.000
281	A	274	ARG	1	1.012	0.992	18.175	0.171	0.171	0.000	0.000	0.000	0.000
282	A	275	GLU	-1	-0.817	-0.906	24.512	-0.087	-0.087	0.000	0.000	0.000	0.000
283	A	276	ASP	-1	-0.788	-0.871	27.377	-0.080	-0.080	0.000	0.000	0.000	0.000
284	A	277	LEU	0	-0.027	-0.021	22.592	0.002	0.002	0.000	0.000	0.000	0.000
285	A	278	GLU	-1	-0.881	-0.933	27.091	-0.098	-0.098	0.000	0.000	0.000	0.000
286	A	279	ALA	0	-0.011	-0.009	30.036	0.004	0.004	0.000	0.000	0.000	0.000
287	A	280	ILE	0	-0.074	-0.016	26.561	0.004	0.004	0.000	0.000	0.000	0.000
288	A	281	SER	0	-0.070	-0.025	30.491	0.006	0.006	0.000	0.000	0.000	0.000

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