FMO DATABASE

FMODB ID: 7693K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3165910.586802
FMO2-HF: Nuclear repulsion	3070220.489218
FMO2-HF: Total energy	-95690.097584
FMO2-MP2: Total energy	-95974.046502

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.
-17.217	-10.313	11.087	-6.635	-11.357	-0.047

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	0.775	0.876	3.318	-3.077	-1.368	0.046	-0.760	-0.995	0.000
4	A	4	LEU	0	0.004	0.005	5.301	-0.090	-0.054	-0.001	-0.002	-0.032	0.000
5	A	5	LEU	0	-0.038	-0.017	8.492	0.207	0.207	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.019	0.001	11.125	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.004	0.002	14.167	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.048	-0.026	17.363	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.903	-0.933	19.933	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.012	-0.047	21.400	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.734	-0.809	25.317	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.061	0.009	27.854	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.132	-0.102	28.896	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.016	0.029	29.275	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.033	0.004	23.007	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.037	0.014	26.476	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.003	-0.003	25.727	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.041	-0.007	19.074	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.042	0.001	18.700	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.866	0.909	14.493	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.052	-0.046	20.922	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.010	0.012	22.842	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.944	0.949	24.204	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.063	0.047	25.184	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.041	-0.011	25.752	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.813	0.871	23.626	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.038	-0.028	21.546	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.030	0.024	19.612	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.033	-0.031	14.383	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.034	-0.013	16.051	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.785	-0.864	17.188	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.019	0.010	13.744	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.759	-0.854	11.813	0.202	0.202	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.809	0.873	12.759	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.016	0.010	14.903	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.024	-0.009	9.319	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.043	0.016	9.731	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.015	0.004	10.745	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.045	-0.015	9.092	0.065	0.065	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.018	0.026	8.646	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.002	0.003	5.474	-0.401	-0.401	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.048	0.028	2.512	-0.232	0.625	0.972	-0.278	-1.551	0.001
43	A	43	PRO	0	0.007	0.009	5.667	0.318	0.318	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.814	0.889	5.501	-3.188	-3.125	-0.001	-0.007	-0.055	0.000
45	A	45	ALA	0	0.000	-0.002	9.172	0.154	0.154	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.071	-0.034	11.502	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.022	0.018	13.656	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.044	0.019	16.745	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.002	-0.013	18.671	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.907	0.966	21.279	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.066	0.041	23.974	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.875	-0.916	25.912	0.084	0.084	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.017	0.010	28.680	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.018	0.005	30.044	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.112	-0.039	28.379	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.008	0.013	28.210	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.066	-0.031	23.946	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	0.002	25.574	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.089	0.044	21.811	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.037	-0.005	19.162	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.018	0.013	16.899	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.023	-0.018	13.657	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.031	0.034	8.487	-0.262	-0.262	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.005	-0.009	7.943	0.078	0.078	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.752	-0.848	3.039	2.933	3.359	1.536	-0.533	-1.429	0.004
66	A	66	VAL	0	-0.013	-0.012	3.790	-1.363	-0.623	0.016	-0.183	-0.574	0.000
67	A	67	GLU	-1	-0.898	-0.966	2.349	-13.931	-10.934	8.514	-5.070	-6.441	-0.052
68	A	68	SER	0	-0.019	-0.014	3.381	1.576	1.652	0.005	0.198	-0.280	0.000
69	A	69	ALA	0	0.021	0.006	5.515	0.339	0.339	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.027	0.005	7.754	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.077	0.045	9.116	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.036	-0.007	10.575	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.917	-0.960	12.430	0.026	0.026	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.856	0.903	14.405	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.019	-0.008	10.521	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.021	0.010	13.838	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.804	-0.876	17.090	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.014	0.001	14.572	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.051	0.022	12.271	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.024	0.002	16.252	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.874	0.948	17.357	0.120	0.120	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.057	-0.013	15.760	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.036	-0.005	16.992	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.007	0.003	20.232	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.925	-0.979	23.875	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.778	-0.855	25.934	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.035	19.639	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.841	0.932	20.808	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.011	-0.006	15.617	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.010	0.002	18.817	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.018	0.010	18.457	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.035	-0.025	13.112	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.919	0.971	13.256	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.819	-0.896	8.157	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.058	-0.030	8.917	0.070	0.070	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.095	0.045	8.295	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.029	-0.001	5.354	0.132	0.132	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.918	-0.958	6.897	1.257	1.257	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.006	0.008	10.011	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.006	-0.023	10.312	0.147	0.147	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.059	0.033	12.873	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.885	0.954	15.064	-0.410	-0.410	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.840	0.918	13.928	-0.544	-0.544	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.754	-0.868	14.760	0.369	0.369	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.015	-0.002	18.082	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	-0.002	20.292	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.039	-0.031	23.636	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.789	0.892	20.737	-0.190	-0.190	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.040	0.018	25.447	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.051	-0.019	26.226	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.966	0.983	30.126	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.035	-0.031	33.067	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.797	0.861	35.561	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.004	0.007	38.277	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.001	41.957	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.018	0.012	44.475	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.832	0.882	46.654	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.054	0.034	50.458	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.047	0.036	51.633	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.070	0.053	47.108	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.044	0.022	44.239	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.033	0.008	43.597	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.051	0.032	41.469	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.017	0.002	39.057	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.891	0.945	38.919	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.056	0.032	35.062	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.820	0.886	32.062	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.033	0.022	36.618	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.005	0.010	39.260	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.037	-0.022	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.004	-0.003	44.983	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.887	0.933	47.807	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.882	0.938	51.479	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.060	0.015	51.127	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.005	-0.004	46.018	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.827	-0.905	50.549	0.027	0.027	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.007	-0.039	46.789	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.927	-0.935	48.550	0.028	0.028	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.032	0.007	49.994	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.068	-0.040	44.000	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.753	-0.897	43.359	0.044	0.044	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.899	-0.927	45.925	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.045	-0.031	45.539	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.051	-0.028	39.391	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.030	0.003	41.809	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.079	-0.042	43.653	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.042	-0.022	38.667	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.006	0.007	38.410	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.013	0.008	37.847	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.845	0.885	35.799	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	151	HIS	1	0.847	0.929	37.239	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.020	0.005	36.883	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.032	0.000	35.018	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.022	-0.007	33.671	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.003	0.017	36.852	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.003	-0.023	37.286	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.015	0.013	33.530	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.852	0.903	33.506	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.808	-0.889	32.223	0.068	0.068	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.759	-0.835	29.031	0.133	0.133	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.008	-0.004	28.664	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.764	0.863	25.265	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.090	0.042	29.441	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.063	0.026	31.576	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.841	-0.906	33.941	0.082	0.082	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.746	0.873	28.482	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.785	-0.880	32.378	0.074	0.074	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.058	-0.016	32.563	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.005	0.000	30.251	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.756	-0.840	33.662	0.058	0.058	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.011	-0.014	35.030	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.895	0.938	34.348	-0.056	-0.056	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.022	0.007	38.990	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.001	0.010	38.606	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.003	-0.003	41.902	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.014	-0.006	43.783	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.856	-0.933	45.704	0.020	0.020	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.011	0.003	45.908	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.919	-0.956	45.144	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.038	-0.010	44.566	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.009	-0.005	46.563	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.051	0.037	46.955	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.802	-0.861	40.400	0.030	0.030	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.014	0.008	43.308	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.801	0.876	37.483	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.022	0.020	37.927	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.066	-0.056	29.888	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.027	0.008	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.847	0.912	29.051	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.073	0.031	29.309	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.987	1.005	25.048	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.047	-0.033	25.154	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.044	0.030	26.836	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.030	-0.009	27.972	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.914	0.941	25.203	-0.124	-0.124	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.053	0.020	29.859	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.015	0.004	32.120	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.040	0.014	31.067	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.846	0.916	32.632	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.034	0.034	35.808	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.037	0.025	34.529	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.010	36.587	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.026	0.016	39.353	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.005	-0.013	41.547	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	0.003	40.161	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.019	-0.013	41.829	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.858	-0.942	45.038	0.033	0.033	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.028	-0.012	47.113	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.015	0.014	47.605	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.046	-0.022	47.938	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.012	-0.002	51.193	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.857	0.956	46.780	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.820	0.870	51.860	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.073	0.039	51.876	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.059	0.039	48.817	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.775	-0.871	48.782	0.033	0.033	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.014	0.002	49.684	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.021	0.001	43.285	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.918	0.970	45.661	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.006	0.012	48.019	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.027	0.020	41.984	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.023	-0.017	40.025	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.827	0.911	42.708	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.004	0.003	45.018	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.032	-0.001	39.837	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.760	-0.850	41.176	0.045	0.045	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.881	0.918	37.866	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.807	0.879	42.079	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.001	0.009	45.309	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.050	-0.024	42.150	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.075	0.040	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.065	-0.029	42.475	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.051	-0.025	36.921	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.038	0.016	37.236	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.019	0.007	37.273	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.032	0.025	33.128	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.037	0.020	33.828	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.015	0.020	35.217	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.039	-0.029	31.003	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.029	-0.022	29.561	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.000	-0.005	22.309	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.047	-0.026	26.482	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.785	-0.897	23.651	0.073	0.073	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.026	-0.033	20.875	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.007	0.031	22.112	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.045	-0.058	16.964	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.032	0.034	18.319	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.915	-0.942	18.593	0.091	0.091	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.988	-1.006	15.830	0.132	0.132	0.000	0.000	0.000	0.000

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