FMO DATABASE

FMODB ID: MN56Z

Calculation Name: 1VS3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VS3

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHU9

Base Structure: X-ray

Registration Date: 2023-09-24

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3167507.925766
FMO2-HF: Nuclear repulsion	3071818.695259
FMO2-HF: Total energy	-95689.230506
FMO2-MP2: Total energy	-95973.273341

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:MET)

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

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.
-15.668	-8.952	10.916	-6.215	-11.417	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.020

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	ARG	1	0.826	0.918	3.340	-3.434	-1.380	0.021	-0.955	-1.121	0.000
4	A	4	LEU	0	-0.022	-0.008	5.328	-0.050	-0.007	-0.001	-0.002	-0.040	0.000
5	A	5	LEU	0	-0.049	-0.020	8.389	0.151	0.151	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.012	-0.011	10.752	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.004	0.004	13.846	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.052	-0.027	17.142	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.902	-0.926	19.591	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.008	-0.053	21.216	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.756	-0.820	25.067	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.063	-0.008	27.673	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.106	-0.075	28.643	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	0.024	29.645	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.028	0.006	23.192	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.011	-0.012	26.735	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.013	-0.002	26.142	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.038	0.002	19.089	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.005	-0.033	19.258	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.891	0.926	14.807	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.060	-0.043	20.906	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.003	0.008	22.988	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.964	0.956	24.377	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.047	0.035	25.364	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.019	0.003	26.182	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.787	0.869	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.036	-0.018	21.610	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.059	0.031	19.753	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.037	-0.030	14.783	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.037	-0.011	16.448	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.769	-0.860	17.320	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.017	14.043	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.769	-0.867	12.214	0.170	0.170	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.789	0.863	13.078	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.018	0.009	15.264	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.002	-0.007	9.562	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.052	0.029	9.752	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.047	-0.005	10.829	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.035	-0.011	8.991	0.047	0.047	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.001	0.008	8.251	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.004	0.006	5.445	-0.587	-0.587	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.029	0.026	2.567	-0.386	0.492	0.631	-0.227	-1.282	0.001
43	A	43	PRO	0	0.020	0.017	5.886	0.272	0.272	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.815	0.887	6.134	-2.338	-2.338	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.019	0.006	9.722	0.103	0.103	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.086	-0.032	11.661	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.022	0.019	13.905	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.053	0.027	16.789	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.004	-0.018	18.726	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.928	0.979	21.199	-0.110	-0.110	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.033	0.026	23.960	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.858	-0.911	26.288	0.073	0.073	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.037	0.020	28.919	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.014	0.003	30.173	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.131	-0.044	28.124	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.031	0.026	27.871	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.058	-0.016	23.696	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	0.002	25.627	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.086	0.034	21.661	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.050	-0.008	19.018	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.020	0.005	16.756	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.023	-0.017	13.392	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.029	0.033	8.637	-0.211	-0.211	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.002	-0.008	7.580	0.069	0.069	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.751	-0.859	2.832	2.702	2.979	1.743	-0.551	-1.468	0.004
66	A	66	VAL	0	-0.021	-0.015	3.614	-1.149	-0.388	0.016	-0.181	-0.596	0.000
67	A	67	GLU	-1	-0.904	-0.970	2.230	-12.932	-10.603	8.490	-4.424	-6.395	-0.047
68	A	68	SER	0	-0.049	-0.033	3.441	1.494	1.795	0.017	0.126	-0.444	-0.001
69	A	69	ALA	0	0.054	0.023	4.920	0.379	0.452	-0.001	-0.001	-0.071	0.000
70	A	70	ILE	0	-0.041	-0.002	7.380	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.083	0.046	8.698	0.059	0.059	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.028	0.007	9.836	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.924	-0.970	11.703	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.854	0.906	13.894	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.010	-0.013	10.125	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.023	0.011	13.471	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.816	-0.893	16.771	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.021	0.009	14.504	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.025	0.001	12.048	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.043	0.015	16.007	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.891	0.969	17.288	0.115	0.115	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.042	-0.016	15.468	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.037	0.004	17.166	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.004	0.003	20.339	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.912	-0.978	23.887	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.788	-0.852	25.922	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.048	-0.037	19.638	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.856	0.937	20.626	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.012	-0.009	15.342	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.005	-0.007	18.476	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.010	0.002	17.942	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.021	-0.015	12.737	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.974	0.996	12.806	-0.154	-0.154	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.818	-0.908	7.836	0.232	0.232	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.055	-0.028	9.105	0.051	0.051	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.097	0.052	8.850	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.014	-0.006	5.831	0.098	0.098	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.915	-0.969	7.102	1.209	1.209	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.039	-0.001	9.900	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.035	-0.040	10.817	0.105	0.105	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.078	0.044	13.205	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.901	0.975	15.074	-0.368	-0.368	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.836	0.896	15.028	-0.474	-0.474	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.727	-0.849	15.076	0.362	0.362	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.046	-0.007	18.369	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.003	-0.004	20.557	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.038	-0.036	23.784	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.795	0.894	21.024	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.041	0.022	25.755	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.027	-0.010	26.756	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.964	0.977	30.325	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.020	-0.022	33.065	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.767	0.849	35.612	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.003	0.010	38.224	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.009	41.830	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.014	0.002	44.198	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.827	0.878	46.387	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.047	0.027	50.185	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.066	0.039	51.373	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.072	0.062	47.219	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.039	0.017	44.072	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.038	0.006	43.497	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.045	0.029	41.579	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.012	0.004	38.850	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.899	0.951	39.550	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.028	0.020	35.235	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.836	0.894	32.286	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.030	0.023	36.371	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.010	-0.005	39.021	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.046	-0.028	41.284	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.006	-0.003	44.718	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.882	0.939	47.412	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.896	0.943	51.113	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.057	0.017	51.009	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.008	-0.004	45.979	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.827	-0.899	50.457	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.009	-0.056	46.864	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.943	-0.946	48.801	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.032	0.009	50.271	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.059	-0.035	44.033	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.787	-0.910	43.712	0.046	0.046	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.894	-0.925	46.293	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.038	-0.036	45.610	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.049	-0.027	40.113	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.016	0.004	42.212	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.119	-0.053	44.010	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.034	-0.021	38.968	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.006	0.019	38.298	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.033	0.025	38.205	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.844	0.892	36.143	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	151	HIS	1	0.856	0.928	37.379	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.049	0.029	37.134	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.031	-0.006	35.400	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.036	0.014	34.039	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.002	0.022	37.282	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.005	-0.020	37.579	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.018	0.012	34.108	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.841	0.894	34.098	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.826	-0.884	32.834	0.057	0.057	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.800	-0.896	29.072	0.120	0.120	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.018	0.005	29.520	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.794	0.907	25.495	-0.133	-0.133	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.071	0.033	29.464	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.084	0.021	31.975	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.893	-0.926	34.513	0.076	0.076	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.767	0.882	28.805	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.809	-0.900	32.494	0.075	0.075	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.061	-0.019	32.741	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.001	-0.010	30.578	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.752	-0.848	33.778	0.066	0.066	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.003	-0.025	35.544	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.875	0.936	34.521	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.045	0.031	39.344	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.026	0.027	38.684	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.007	-0.004	42.174	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.022	-0.009	43.350	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.882	-0.928	45.273	0.023	0.023	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.004	-0.011	45.429	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.919	-0.963	44.913	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.050	-0.014	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.027	0.009	46.404	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.050	0.049	47.083	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.800	-0.876	40.568	0.032	0.032	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.016	0.007	42.825	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.846	0.904	36.228	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.026	0.025	38.058	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.026	-0.024	30.386	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.027	0.007	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.868	0.929	29.154	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.069	0.036	29.521	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.991	1.012	25.343	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.056	-0.042	25.633	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.034	0.021	27.197	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.033	-0.010	28.139	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.966	0.969	25.259	-0.112	-0.112	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.039	0.007	30.107	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.031	0.018	32.337	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.035	0.015	30.937	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.838	0.901	32.646	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.042	0.044	35.684	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.029	0.010	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	0.001	36.618	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.024	0.015	39.379	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.002	-0.006	41.569	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	0.005	40.314	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.018	-0.016	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.852	-0.943	45.184	0.031	0.031	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.024	0.004	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.016	0.000	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.064	-0.021	48.095	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.016	-0.005	51.198	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.875	0.943	46.930	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.806	0.861	51.695	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.050	0.055	52.086	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.081	0.066	49.046	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.742	-0.877	49.059	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.038	-0.003	49.960	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.032	0.008	43.374	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.925	0.959	45.612	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.057	-0.026	46.985	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.040	0.023	42.425	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.027	-0.004	40.345	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.867	0.926	43.070	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.005	-0.004	44.776	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.016	0.017	40.151	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.769	-0.857	41.538	0.041	0.041	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.902	0.911	38.214	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.784	0.876	42.292	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.000	0.007	45.591	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.057	-0.021	42.402	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.076	0.048	44.037	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.050	-0.018	42.961	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.055	-0.030	37.177	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.041	0.016	37.666	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.020	0.009	37.345	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.040	0.015	32.978	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.036	0.024	33.800	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.028	0.034	35.086	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.042	-0.029	30.899	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.046	-0.036	29.572	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.015	-0.010	22.442	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.031	-0.039	26.361	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.879	-0.940	23.449	0.086	0.086	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.017	-0.031	20.592	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.009	0.035	21.773	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.031	-0.055	17.294	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.004	0.011	18.826	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.929	-0.971	19.077	0.126	0.126	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.995	-0.985	16.680	0.170	0.170	0.000	0.000	0.000	0.000

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