FMO DATABASE

FMODB ID: 52M5Z

Calculation Name: 1VBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q972K9

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2742656.383517
FMO2-HF: Nuclear repulsion	2654798.061695
FMO2-HF: Total energy	-87858.321822
FMO2-MP2: Total energy	-88118.013505

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:1:ALA)

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

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.
-4.273	-0.34	0.432	-1.786	-2.577	0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.018

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	3	GLU	-1	-0.690	-0.824	3.292	-3.221	-0.662	0.073	-1.350	-1.282	0.003
4	A	4	LYS	1	0.944	0.987	5.741	1.070	1.070	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.815	-0.894	2.701	0.422	0.945	0.208	-0.155	-0.575	0.000
6	A	6	GLU	-1	-0.880	-0.931	2.911	-1.786	-1.010	0.148	-0.261	-0.663	-0.001
7	A	7	ILE	0	0.001	0.010	4.249	0.246	0.321	0.003	-0.020	-0.057	0.000
8	A	8	LEU	0	0.014	0.007	7.161	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.760	0.856	4.989	-1.315	-1.315	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.780	0.866	7.044	0.548	0.548	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.035	0.012	10.725	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.897	0.944	13.130	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.063	-0.045	16.369	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.037	-0.032	17.078	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.788	-0.895	17.561	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.037	0.017	15.430	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.012	0.016	13.324	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.820	-0.900	14.465	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.008	0.021	17.082	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.013	-0.006	9.154	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.090	-0.045	12.312	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.767	0.864	13.534	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.022	0.027	16.901	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.753	-0.864	16.414	-0.377	-0.377	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.855	0.923	15.221	0.494	0.494	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.078	-0.071	17.613	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	-0.009	19.101	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.014	0.002	20.909	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.021	0.016	18.364	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.032	0.010	22.631	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.801	-0.895	23.543	-0.259	-0.259	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.042	-0.023	23.455	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	-0.016	20.867	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.840	0.921	19.245	0.213	0.213	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.890	-0.936	16.487	-0.517	-0.517	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.069	-0.052	14.930	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.027	-0.004	15.429	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.031	-0.038	10.138	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.000	0.013	9.719	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.042	0.014	11.038	0.120	0.120	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.057	-0.060	9.457	0.220	0.220	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.039	-0.031	9.183	0.202	0.202	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.861	-0.915	13.843	-0.423	-0.423	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.029	-0.014	17.068	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.032	0.021	17.519	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.001	0.001	21.366	0.026	0.026	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.027	-0.011	23.315	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.028	-0.015	27.086	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.019	-0.023	30.330	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.009	0.017	31.579	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.022	-0.008	28.123	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.016	-0.003	23.714	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.010	0.000	20.543	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.015	-0.012	19.111	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.022	0.038	15.781	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.036	0.019	11.705	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.024	0.010	11.375	0.077	0.077	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.004	12.866	0.066	0.066	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.025	0.008	16.493	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.028	0.002	12.634	0.039	0.039	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.007	0.001	15.249	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.013	-0.009	16.660	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	0.006	18.668	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.772	-0.870	16.067	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.826	-0.905	18.759	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.033	-0.011	21.254	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.814	-0.875	22.495	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.010	0.018	21.457	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.771	0.834	23.047	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.905	0.944	22.631	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.017	-0.006	27.703	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.048	-0.006	27.255	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.848	0.910	30.992	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.020	-0.017	27.295	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	0.016	30.729	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.755	-0.820	25.306	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.032	-0.013	29.440	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.021	0.005	29.345	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.022	-0.025	27.662	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.035	0.018	26.408	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.027	-0.038	20.811	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.039	0.017	25.214	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.017	-0.011	15.742	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.029	-0.034	17.261	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.044	-0.010	21.669	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.004	0.006	22.330	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.019	16.705	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.004	-0.001	20.775	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.005	-0.001	23.706	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.820	-0.900	21.052	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.089	-0.033	19.888	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.034	-0.009	24.056	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.961	-0.969	27.615	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.860	0.920	31.250	0.039	0.039	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.007	0.008	27.418	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.022	-0.007	30.698	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.024	-0.032	28.616	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.026	0.006	31.525	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.806	-0.908	30.789	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.031	0.022	33.718	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.028	-0.016	33.606	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.855	-0.937	34.869	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.933	0.965	35.219	0.106	0.106	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.011	0.028	28.603	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.025	0.003	31.420	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.051	-0.024	33.405	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.097	-0.062	25.122	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.050	0.019	28.650	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.008	-0.013	29.678	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.886	0.953	31.484	0.124	0.124	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.030	0.011	25.468	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.002	-0.008	25.856	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.032	-0.022	28.978	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.069	-0.017	25.785	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.061	-0.038	23.118	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.016	-0.016	29.786	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.036	-0.011	28.364	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.025	0.013	27.423	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.804	0.896	31.734	0.053	0.053	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.050	0.028	30.442	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.032	-0.012	34.396	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.020	0.021	36.004	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.005	-0.021	37.536	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.793	-0.905	37.526	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.051	0.015	35.164	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.024	0.019	35.892	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.062	-0.034	37.469	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.006	-0.002	36.141	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.068	-0.064	37.192	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.726	-0.832	38.875	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.857	-0.917	42.003	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.772	-0.867	38.317	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.762	0.881	39.416	0.038	0.038	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.000	0.005	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.039	0.014	33.233	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.830	-0.903	31.247	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.775	0.859	26.705	0.027	0.027	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.005	-0.004	29.685	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.027	0.019	24.220	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.019	-0.012	27.239	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.043	-0.033	20.747	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.018	0.001	26.496	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.036	-0.009	29.005	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.066	0.027	30.404	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.018	0.007	33.847	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.060	-0.048	36.591	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.011	0.008	34.705	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.044	0.029	33.631	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	CYS	0	0.019	0.008	36.947	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.826	0.920	40.140	0.042	0.042	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.083	0.022	34.580	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.004	-0.010	35.833	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.797	-0.900	37.409	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.038	-0.036	37.677	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.027	0.036	32.343	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.859	0.909	34.939	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.849	-0.953	36.835	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.007	0.024	35.850	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.034	-0.002	32.723	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.011	-0.010	27.341	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.005	-0.002	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.016	0.008	23.327	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.017	-0.001	27.017	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.020	0.018	26.010	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.026	-0.003	28.220	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.029	0.001	31.067	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.028	0.016	32.747	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.009	-0.004	33.026	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.881	0.935	26.468	0.159	0.159	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.002	-0.003	25.744	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.069	-0.029	26.994	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.867	0.928	26.538	0.074	0.074	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.010	0.005	22.585	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.004	-0.019	25.786	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.822	0.896	23.941	0.023	0.023	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.022	-0.011	27.432	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.001	-0.006	29.420	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.756	0.872	32.755	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.936	0.954	34.575	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.071	0.048	39.224	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.053	-0.017	41.275	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.059	-0.038	40.944	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.014	0.033	35.606	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.007	0.004	33.023	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.006	-0.013	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.847	-0.907	25.696	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.026	-0.022	26.035	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.002	0.004	21.883	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.004	0.000	21.759	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.895	-0.919	22.408	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.013	0.001	21.206	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	192	MET	0	0.014	0.015	23.050	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.025	0.024	22.134	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.043	0.022	26.391	0.008	0.008	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.810	0.891	29.614	0.096	0.096	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.002	0.019	32.851	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.037	0.012	34.065	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.045	0.000	37.489	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.024	-0.015	40.316	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.049	-0.017	39.982	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.012	0.015	37.738	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.083	-0.054	34.221	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.066	-0.043	39.312	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.854	-0.906	40.187	-0.074	-0.074	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.873	-0.935	38.873	-0.095	-0.095	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.063	-0.043	34.150	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.824	-0.891	37.051	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.847	-0.927	36.234	-0.108	-0.108	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.010	-0.013	38.596	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.828	-0.906	39.166	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.003	-0.001	36.769	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.804	0.886	41.229	0.074	0.074	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.034	0.018	44.273	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.002	-0.011	42.328	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.842	0.933	44.960	0.070	0.070	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.018	-0.005	46.582	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.853	-0.926	48.919	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.922	0.944	42.904	0.087	0.087	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.010	0.002	48.800	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.008	0.010	52.587	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.771	0.891	52.226	0.063	0.063	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.003	-0.006	55.242	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.009	-0.004	58.710	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.009	0.014	62.081	0.000	0.000	0.000	0.000	0.000	0.000

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