FMO DATABASE

FMODB ID: 983N2

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	OptH
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	-3165147.154443
FMO2-HF: Nuclear repulsion	3069459.900916
FMO2-HF: Total energy	-95687.253527
FMO2-MP2: Total energy	-95971.340664

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.
-11.596	-12.466	22.927	-7.89	-14.166	-0.054

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 : -0.057 / q_NPA : -0.027

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	0.928	3.747	-2.432	-0.652	-0.018	-0.808	-0.953	0.002
4	A	4	LEU	0	-0.026	-0.011	6.109	-0.200	-0.200	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.038	-0.012	8.799	0.147	0.147	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	-0.021	11.109	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.007	0.003	14.056	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.048	-0.024	17.474	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.909	-0.926	19.659	0.098	0.098	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.039	-0.069	21.557	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.794	-0.877	25.024	0.066	0.066	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.064	-0.011	27.651	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.101	-0.044	28.633	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.034	0.031	29.711	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.028	-0.005	23.474	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.005	-0.016	26.819	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.002	-0.015	26.134	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.035	-0.002	19.102	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.023	-0.022	19.055	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.927	0.967	14.723	-0.157	-0.157	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.023	-0.021	20.856	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.005	0.009	22.923	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.966	0.958	24.299	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.032	25.395	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	0.004	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.817	0.901	24.160	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.039	-0.016	21.398	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.055	0.032	19.602	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.043	-0.034	14.685	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.037	-0.017	16.581	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.776	-0.890	17.440	0.059	0.059	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.017	13.922	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.800	-0.899	12.478	0.316	0.316	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.804	0.898	13.202	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.022	0.009	15.396	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.001	-0.007	9.406	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.048	0.033	9.894	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.046	-0.010	10.971	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.043	-0.022	8.808	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.006	-0.006	8.158	0.032	0.032	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.007	0.007	5.650	-0.330	-0.330	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.028	0.027	2.500	-0.865	-0.116	0.885	-0.289	-1.346	0.002
43	A	43	PRO	0	0.012	0.018	6.000	0.199	0.199	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.889	0.928	6.116	-1.534	-1.534	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.023	0.007	9.652	0.183	0.183	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.092	-0.034	11.700	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.016	0.012	13.750	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.058	0.032	16.905	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.004	-0.009	19.062	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.911	0.968	21.184	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.064	0.048	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.888	-0.934	26.130	0.087	0.087	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.020	0.009	28.842	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.013	0.005	30.127	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.098	-0.040	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.031	0.022	27.970	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.060	-0.017	23.945	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	0.005	25.772	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.088	0.037	21.970	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.048	-0.012	19.303	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.005	17.312	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.040	-0.008	13.548	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.019	0.024	8.849	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.020	-0.018	7.569	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.782	-0.891	2.645	3.363	1.666	5.316	-1.446	-2.173	0.010
66	A	66	VAL	0	-0.043	-0.029	3.466	-1.169	-0.263	0.031	-0.208	-0.728	0.000
67	A	67	GLU	-1	-0.875	-0.963	1.936	-11.396	-13.551	16.672	-6.104	-8.413	-0.067
68	A	68	SER	0	-0.038	-0.008	3.134	2.166	1.626	0.042	0.966	-0.469	-0.001
69	A	69	ALA	0	0.077	0.038	4.928	0.429	0.516	-0.001	-0.001	-0.084	0.000
70	A	70	ILE	0	-0.043	-0.005	7.393	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.091	0.058	8.705	0.091	0.091	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.020	0.002	9.742	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.880	-0.958	11.706	0.197	0.197	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.962	0.993	13.906	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.036	-0.024	10.367	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.036	0.013	13.452	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.881	-0.941	16.452	0.094	0.094	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.075	-0.045	14.496	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.006	11.910	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.079	0.033	15.853	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.893	0.960	17.528	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.048	-0.018	15.494	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.033	0.008	16.894	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.005	0.000	20.300	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.926	-0.984	23.790	0.058	0.058	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.786	-0.853	25.942	0.077	0.077	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.045	-0.038	19.299	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.879	0.953	20.391	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.019	-0.011	15.175	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.011	-0.006	18.323	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.012	0.003	18.023	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.019	-0.020	12.765	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.977	1.000	13.115	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.881	-0.944	7.497	0.286	0.286	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.068	-0.030	9.821	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.086	0.046	9.422	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.022	-0.007	5.612	0.172	0.172	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.916	-0.970	7.236	0.813	0.813	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.032	0.009	10.436	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.026	-0.035	11.295	0.130	0.130	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.082	0.044	13.603	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.880	0.964	15.583	-0.327	-0.327	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.880	0.908	14.667	-0.373	-0.373	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.746	-0.844	15.754	0.272	0.272	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.073	-0.026	18.949	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.001	-0.001	21.247	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.049	-0.038	24.608	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.776	0.878	21.312	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.044	0.024	26.446	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.020	-0.005	26.771	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.958	0.973	30.834	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.016	-0.021	33.428	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.910	0.958	35.920	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.001	0.015	38.510	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.017	42.107	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.015	0.002	44.404	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.814	0.861	46.673	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.034	0.024	50.339	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.068	0.024	51.418	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.085	0.073	47.297	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.048	0.030	43.781	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.044	0.006	43.454	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.047	0.034	41.433	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.004	0.000	38.996	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.906	0.952	39.724	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.016	0.016	35.197	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.852	0.915	32.457	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.026	0.031	36.437	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.010	-0.008	39.172	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.043	-0.021	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.012	0.004	44.871	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.893	0.955	47.634	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.895	0.946	51.316	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.064	0.022	51.311	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.007	-0.010	46.567	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.819	-0.894	50.855	0.032	0.032	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.006	-0.060	47.554	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.941	-0.940	49.348	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.037	0.007	50.878	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.064	-0.041	44.671	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.856	-0.942	44.662	0.050	0.050	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.893	-0.920	46.938	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.057	-0.050	45.871	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.043	-0.033	40.835	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.044	0.018	42.762	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.114	-0.045	44.562	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.040	-0.030	39.670	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.001	0.025	38.737	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.047	0.038	38.763	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.945	0.952	36.451	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	151	HIS	1	0.848	0.926	37.594	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.085	0.058	37.224	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.014	-0.014	35.423	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.044	0.015	34.096	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	0.019	37.278	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.007	-0.018	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.023	0.008	34.060	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.933	0.948	34.028	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.958	-0.966	32.413	0.060	0.060	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.825	-0.909	29.123	0.102	0.102	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.004	-0.005	29.003	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.881	0.951	25.138	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.052	0.025	29.465	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.060	0.004	32.042	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.932	-0.954	34.646	0.061	0.061	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.785	0.898	29.032	-0.083	-0.083	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.876	-0.953	32.822	0.064	0.064	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.085	-0.029	33.224	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.007	-0.004	31.245	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.810	-0.886	34.275	0.073	0.073	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.009	-0.020	36.231	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.942	0.989	35.243	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.046	0.030	39.903	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.032	-0.014	39.136	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.028	0.012	42.643	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.033	-0.017	43.692	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.885	-0.931	45.595	0.035	0.035	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.004	-0.014	45.603	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.911	-0.961	45.112	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.060	-0.015	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.020	-0.001	46.471	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.036	0.042	47.274	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.931	-0.981	41.290	0.050	0.050	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.012	0.007	43.189	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.896	0.939	35.744	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.026	0.025	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.021	-0.021	31.072	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.031	0.007	33.493	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.893	0.938	29.929	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.067	0.030	30.156	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	LYS	1	1.008	1.022	25.732	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.070	-0.049	25.940	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.023	0.016	27.398	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.050	-0.015	28.132	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.970	0.967	24.249	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.034	0.005	30.028	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.057	0.035	32.272	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.041	0.021	31.399	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.845	0.906	32.814	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.040	0.043	35.788	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.034	-0.003	35.234	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.005	36.916	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.010	0.006	39.665	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.006	-0.002	41.702	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.014	0.007	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.000	-0.007	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.871	-0.948	45.491	0.034	0.034	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.012	-0.003	47.318	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.020	0.002	48.006	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.069	-0.026	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.010	-0.005	51.523	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.886	0.974	47.464	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.933	0.937	51.856	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.072	0.067	52.315	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.089	0.057	49.439	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.849	-0.938	49.345	0.030	0.030	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.088	-0.041	50.229	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.041	0.010	43.781	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.911	0.957	45.738	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.044	-0.022	47.048	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.049	0.025	42.422	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.033	-0.011	40.852	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.879	0.936	43.089	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.001	0.001	44.821	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.018	0.015	40.183	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.765	-0.850	41.503	0.035	0.035	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.932	0.938	37.909	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.752	0.855	42.239	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.004	0.000	45.462	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.071	-0.021	42.369	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.069	0.047	44.028	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.045	-0.016	42.846	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.052	-0.028	36.891	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.049	0.015	37.852	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.010	0.010	37.378	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.061	0.025	33.036	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.014	0.027	34.005	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.030	0.033	35.220	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.051	-0.028	31.240	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.062	-0.057	29.840	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.019	-0.010	23.098	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.028	-0.038	26.696	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.876	-0.945	23.932	0.120	0.120	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.027	-0.033	21.202	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.013	0.040	22.438	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.043	-0.062	18.210	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.033	0.018	19.505	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.945	-0.981	19.789	0.120	0.120	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.993	-0.977	16.518	0.121	0.121	0.000	0.000	0.000	0.000

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