FMO DATABASE

FMODB ID: YV3N2

Calculation Name: 2DPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DPL

Chain ID: A

ChEMBL ID:

UniProt ID: O59072

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3966110.375826
FMO2-HF: Nuclear repulsion	3854851.817016
FMO2-HF: Total energy	-111258.558811
FMO2-MP2: Total energy	-111589.028862

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.
-13.293	-6.045	5.893	-3.023	-10.12	-0.019

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 : 0.049 / q_NPA : 0.036

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	TRP	0	0.044	-0.014	2.785	-7.638	-2.352	5.773	-2.602	-8.456	-0.018
4	A	4	GLY	0	-0.008	-0.003	3.898	0.347	0.585	0.006	-0.023	-0.222	0.000
5	A	5	ARG	1	0.827	0.913	5.895	-0.834	-0.834	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.012	0.012	2.987	-1.030	-0.327	0.105	-0.141	-0.668	0.000
7	A	7	VAL	0	-0.007	-0.015	5.070	0.102	0.156	-0.001	-0.003	-0.050	0.000
8	A	8	GLU	-1	-0.873	-0.913	7.900	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.848	-0.938	8.038	0.516	0.516	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.806	0.917	7.907	0.748	0.748	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.021	-0.018	9.928	0.066	0.066	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.795	0.887	12.698	0.182	0.182	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.810	-0.892	10.970	-0.392	-0.392	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.012	0.000	12.949	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.831	0.902	15.946	0.384	0.384	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.935	-0.973	17.335	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.065	-0.030	17.012	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.060	-0.026	19.562	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.041	0.031	21.810	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.942	-0.977	23.768	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.002	-0.013	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.841	0.930	25.419	0.162	0.162	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	-0.008	21.923	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.031	-0.002	23.518	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.033	0.012	17.937	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.007	0.011	22.130	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.003	0.001	20.125	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.022	-0.028	20.376	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.041	0.027	21.514	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.012	0.008	19.309	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.026	0.022	13.098	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.805	-0.889	13.031	-0.860	-0.860	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.009	-0.005	14.088	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.013	-0.019	16.114	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.007	-0.011	9.752	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.000	0.006	12.577	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.003	0.006	13.816	0.053	0.053	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.023	-0.001	13.479	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.020	-0.008	8.778	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.066	0.020	12.960	0.073	0.073	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.052	-0.022	16.281	0.061	0.061	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.924	0.970	11.930	0.854	0.854	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.038	0.005	15.469	0.044	0.044	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.003	-0.008	17.050	0.044	0.044	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.011	0.024	20.324	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.911	-0.970	22.254	-0.246	-0.246	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.864	0.935	23.291	0.233	0.233	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	0.002	18.990	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.046	0.004	23.007	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.019	0.012	22.494	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.030	-0.018	24.085	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.002	0.004	25.549	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.006	0.005	27.337	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.000	-0.005	30.070	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.016	-0.013	30.675	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.029	0.033	33.377	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.044	-0.030	32.642	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.053	0.044	27.946	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.809	0.863	25.412	0.307	0.307	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.879	0.918	31.588	0.166	0.166	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.038	0.034	31.670	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.774	-0.849	25.940	-0.326	-0.326	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.020	-0.011	27.834	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.829	-0.921	29.146	-0.234	-0.234	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.001	-0.002	22.356	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.004	0.018	23.759	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.003	-0.008	25.000	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.825	0.895	25.942	0.341	0.341	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.031	-0.026	20.835	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.001	-0.031	18.100	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.877	0.946	22.889	0.245	0.245	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.898	-0.957	26.101	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.845	-0.894	23.353	-0.373	-0.373	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.015	-0.011	16.271	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.005	0.022	21.646	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.062	-0.021	18.122	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.017	-0.010	23.600	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.032	-0.013	24.899	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.035	0.024	27.033	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.046	-0.042	29.152	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.020	-0.018	30.868	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.777	-0.852	33.063	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.035	0.012	35.036	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.025	-0.025	36.432	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.871	-0.927	38.085	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.832	0.906	37.829	0.139	0.139	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.010	0.008	33.015	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.013	-0.012	38.415	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.073	-0.056	41.386	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.019	-0.007	40.141	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.029	0.012	37.586	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.873	0.937	42.157	0.089	0.089	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.002	-0.014	45.920	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.026	-0.003	41.075	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.043	-0.037	42.587	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.800	-0.900	40.159	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.010	-0.007	36.696	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.924	-0.946	35.234	-0.095	-0.095	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.799	-0.893	36.351	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.845	0.927	37.074	0.109	0.109	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.799	0.854	28.372	0.150	0.150	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.821	0.899	33.336	0.079	0.079	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.045	-0.017	35.243	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.015	-0.007	31.869	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.017	0.005	30.984	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.874	0.925	31.922	0.105	0.105	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.000	0.000	34.604	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.004	-0.005	26.511	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.003	0.001	29.612	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.845	-0.905	31.641	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.006	-0.007	32.725	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.006	25.239	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.832	-0.907	30.945	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.888	-0.907	32.810	-0.126	-0.126	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.000	-0.002	30.787	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.012	29.775	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.836	0.889	31.201	0.120	0.120	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.829	0.920	34.464	0.141	0.141	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.036	-0.001	28.421	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.005	0.012	31.684	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.025	-0.014	26.549	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.793	-0.862	26.914	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.022	-0.020	21.619	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.010	-0.011	21.987	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.007	0.008	16.598	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.046	-0.041	17.504	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.005	-0.026	14.523	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.073	-0.054	14.552	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.029	-0.005	11.085	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.029	0.028	10.570	0.118	0.118	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.089	-0.035	11.239	0.093	0.093	0.000	0.000	0.000	0.000
132	A	153	LEU	0	0.029	-0.007	27.134	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	ASN	0	-0.075	-0.028	30.197	0.006	0.006	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.011	0.000	25.488	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	156	LYS	1	0.851	0.915	23.194	0.139	0.139	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.013	0.003	19.298	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	158	ILE	0	0.026	0.014	15.587	0.009	0.009	0.000	0.000	0.000	0.000
138	A	159	GLU	-1	-0.757	-0.848	14.859	-0.335	-0.335	0.000	0.000	0.000	0.000
139	A	160	PRO	0	-0.002	-0.007	11.532	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	161	LEU	0	0.020	0.006	8.718	-0.209	-0.209	0.000	0.000	0.000	0.000
141	A	162	ARG	1	0.863	0.927	9.556	0.248	0.248	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.905	-0.956	6.890	-0.452	-0.452	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.027	0.011	3.698	-0.277	-0.037	0.007	-0.036	-0.211	0.000
144	A	165	TYR	0	0.038	-0.010	6.766	0.479	0.479	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.902	0.964	8.530	0.116	0.116	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.904	-0.956	8.340	-0.868	-0.868	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.785	-0.898	3.732	-3.259	-2.703	0.004	-0.198	-0.363	-0.001
148	A	169	VAL	0	0.013	0.005	6.169	-0.485	-0.485	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.827	0.908	8.281	0.872	0.872	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.890	-0.928	4.383	-3.870	-3.699	-0.001	-0.020	-0.150	0.000
151	A	172	LEU	0	-0.003	0.006	5.357	0.283	0.283	0.000	0.000	0.000	0.000
152	A	173	ALA	0	-0.017	-0.014	7.283	0.381	0.381	0.000	0.000	0.000	0.000
153	A	174	LYS	1	0.890	0.940	10.257	1.214	1.214	0.000	0.000	0.000	0.000
154	A	175	PHE	0	-0.046	-0.018	7.533	0.120	0.120	0.000	0.000	0.000	0.000
155	A	176	LEU	0	-0.036	-0.024	9.306	0.224	0.224	0.000	0.000	0.000	0.000
156	A	177	GLY	0	0.004	0.011	11.665	0.167	0.167	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.015	0.001	13.608	0.130	0.130	0.000	0.000	0.000	0.000
158	A	179	PRO	0	0.008	-0.001	16.132	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.826	-0.917	17.425	-0.526	-0.526	0.000	0.000	0.000	0.000
160	A	181	LYS	1	0.912	0.960	18.437	0.359	0.359	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.039	-0.008	16.936	0.036	0.036	0.000	0.000	0.000	0.000
162	A	183	TYR	0	0.061	0.040	13.197	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	184	ASN	0	-0.029	-0.033	14.774	-0.110	-0.110	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.717	0.880	17.153	0.483	0.483	0.000	0.000	0.000	0.000
165	A	186	MET	0	0.069	0.040	19.127	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	187	PRO	0	-0.026	-0.002	20.602	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	188	PHE	0	0.024	0.009	22.027	0.038	0.038	0.000	0.000	0.000	0.000
168	A	189	PRO	0	-0.002	0.015	24.314	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.062	0.027	25.953	0.001	0.001	0.000	0.000	0.000	0.000
170	A	191	PRO	0	-0.016	-0.016	27.074	0.003	0.003	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.016	0.003	29.366	0.010	0.010	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.002	-0.025	30.558	0.011	0.011	0.000	0.000	0.000	0.000
173	A	194	ALA	0	0.015	0.020	33.934	0.012	0.012	0.000	0.000	0.000	0.000
174	A	195	VAL	0	-0.042	-0.020	31.209	0.011	0.011	0.000	0.000	0.000	0.000
175	A	196	ARG	1	0.783	0.881	28.579	0.191	0.191	0.000	0.000	0.000	0.000
176	A	197	VAL	0	0.023	0.013	35.731	0.005	0.005	0.000	0.000	0.000	0.000
177	A	198	ILE	0	-0.005	0.003	39.265	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	GLY	0	0.011	0.011	41.344	0.003	0.003	0.000	0.000	0.000	0.000
179	A	200	GLU	-1	-0.817	-0.890	41.739	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	201	VAL	0	0.047	0.036	38.492	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	THR	0	-0.008	-0.014	41.665	0.002	0.002	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.067	0.020	41.730	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.792	-0.852	42.346	-0.106	-0.106	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.820	0.912	42.419	0.091	0.091	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.002	-0.001	36.748	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	207	ARG	1	0.742	0.825	38.820	0.100	0.100	0.000	0.000	0.000	0.000
187	A	208	ILE	0	0.013	0.005	40.469	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.004	-0.012	36.405	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	210	ARG	1	0.800	0.896	34.487	0.168	0.168	0.000	0.000	0.000	0.000
190	A	211	GLU	-1	-0.805	-0.914	35.790	-0.172	-0.172	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.018	0.013	37.623	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	213	ASN	0	-0.070	-0.055	30.739	0.001	0.001	0.000	0.000	0.000	0.000
193	A	214	ALA	0	-0.018	-0.003	33.079	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	215	ILE	0	0.032	0.020	33.814	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	216	VAL	0	-0.024	-0.011	32.010	0.001	0.001	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.817	-0.898	27.680	-0.260	-0.260	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.790	-0.880	30.590	-0.176	-0.176	0.000	0.000	0.000	0.000
198	A	219	GLU	-1	-0.785	-0.878	32.873	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	220	VAL	0	-0.034	-0.020	28.174	0.005	0.005	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.959	-0.972	27.901	-0.250	-0.250	0.000	0.000	0.000	0.000
201	A	222	ARG	1	0.812	0.890	29.531	0.162	0.162	0.000	0.000	0.000	0.000
202	A	223	ALA	0	0.003	0.003	31.457	0.014	0.014	0.000	0.000	0.000	0.000
203	A	224	GLY	0	-0.006	0.007	27.887	0.006	0.006	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.032	-0.010	26.657	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.873	0.915	20.634	0.242	0.242	0.000	0.000	0.000	0.000
206	A	227	PRO	0	0.017	0.025	23.577	0.006	0.006	0.000	0.000	0.000	0.000
207	A	228	TRP	0	-0.032	-0.004	18.582	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	229	GLN	0	-0.042	-0.052	23.096	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.039	0.009	25.939	0.021	0.021	0.000	0.000	0.000	0.000
210	A	231	PHE	0	-0.026	-0.004	28.900	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	232	ALA	0	0.014	0.015	31.799	0.012	0.012	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.003	-0.004	35.109	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	234	LEU	0	-0.001	0.010	37.510	0.007	0.007	0.000	0.000	0.000	0.000
214	A	235	LEU	0	0.028	0.001	40.699	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	GLY	0	0.010	0.025	42.929	0.004	0.004	0.000	0.000	0.000	0.000
216	A	237	VAL	0	-0.008	-0.016	45.920	0.004	0.004	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.811	0.905	48.144	0.077	0.077	0.000	0.000	0.000	0.000
218	A	239	THR	0	-0.007	0.008	50.438	0.004	0.004	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.030	-0.019	52.669	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	241	GLY	0	0.046	0.024	54.303	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	242	VAL	0	0.013	0.005	55.291	0.002	0.002	0.000	0.000	0.000	0.000
222	A	243	GLN	0	-0.002	-0.014	54.905	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.040	0.029	56.173	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	245	ASP	-1	-0.907	-0.936	59.319	-0.054	-0.054	0.000	0.000	0.000	0.000
225	A	246	ILE	0	-0.011	0.006	60.779	0.002	0.002	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.914	0.939	59.365	0.049	0.049	0.000	0.000	0.000	0.000
227	A	248	ALA	0	0.003	-0.001	56.142	0.000	0.000	0.000	0.000	0.000	0.000
228	A	249	TYR	0	-0.021	-0.014	54.316	0.002	0.002	0.000	0.000	0.000	0.000
229	A	250	LYS	1	0.820	0.914	50.329	0.074	0.074	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.769	-0.893	45.816	-0.083	-0.083	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.034	-0.025	44.654	0.003	0.003	0.000	0.000	0.000	0.000
232	A	253	ILE	0	-0.006	-0.001	39.474	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	254	ALA	0	-0.016	-0.004	38.911	0.006	0.006	0.000	0.000	0.000	0.000
234	A	255	VAL	0	0.020	0.000	35.178	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.775	0.882	31.780	0.118	0.118	0.000	0.000	0.000	0.000
236	A	257	ILE	0	0.020	0.006	29.521	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.006	0.006	26.885	0.014	0.014	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.806	-0.908	25.482	-0.139	-0.139	0.000	0.000	0.000	0.000
239	A	260	SER	0	0.009	-0.038	23.229	0.013	0.013	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.041	0.028	17.911	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.918	-0.994	18.130	-0.189	-0.189	0.000	0.000	0.000	0.000
242	A	263	GLY	0	0.056	0.055	19.620	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.035	-0.003	22.352	0.018	0.018	0.000	0.000	0.000	0.000
244	A	265	THR	0	0.000	-0.015	24.061	0.015	0.015	0.000	0.000	0.000	0.000
245	A	266	ALA	0	-0.036	-0.006	25.432	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	267	ASN	0	-0.062	-0.033	27.665	0.014	0.014	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.051	0.027	29.807	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	269	MET	0	-0.024	0.018	28.167	0.003	0.003	0.000	0.000	0.000	0.000
249	A	270	ASN	0	0.003	0.016	31.484	0.005	0.005	0.000	0.000	0.000	0.000
250	A	271	VAL	0	-0.022	-0.014	32.301	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	272	PRO	0	0.035	0.012	33.440	0.008	0.008	0.000	0.000	0.000	0.000
252	A	273	TRP	0	0.026	0.011	36.625	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	274	GLU	-1	-0.797	-0.861	39.175	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	275	VAL	0	0.037	0.017	34.219	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.009	0.002	36.350	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	277	GLN	0	-0.027	-0.018	39.082	0.000	0.000	0.000	0.000	0.000	0.000
257	A	278	ARG	1	0.781	0.867	35.678	0.124	0.124	0.000	0.000	0.000	0.000
258	A	279	ILE	0	0.028	0.016	35.037	0.000	0.000	0.000	0.000	0.000	0.000
259	A	280	ALA	0	-0.008	-0.004	39.462	0.000	0.000	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.004	0.015	42.801	0.002	0.002	0.000	0.000	0.000	0.000
261	A	282	ARG	1	0.749	0.831	36.944	0.143	0.143	0.000	0.000	0.000	0.000
262	A	283	ILE	0	0.001	-0.003	38.708	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.087	-0.063	42.757	0.003	0.003	0.000	0.000	0.000	0.000
264	A	285	SER	0	-0.077	-0.046	45.838	0.003	0.003	0.000	0.000	0.000	0.000
265	A	286	GLU	-1	-0.814	-0.876	41.592	-0.125	-0.125	0.000	0.000	0.000	0.000
266	A	287	ILE	0	-0.046	-0.006	40.586	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	288	PRO	0	0.050	0.033	45.280	0.004	0.004	0.000	0.000	0.000	0.000
268	A	289	GLU	-1	-0.779	-0.870	46.943	-0.095	-0.095	0.000	0.000	0.000	0.000
269	A	290	VAL	0	-0.042	-0.018	43.679	0.003	0.003	0.000	0.000	0.000	0.000
270	A	291	GLY	0	-0.015	-0.007	47.133	0.002	0.002	0.000	0.000	0.000	0.000
271	A	292	ARG	1	0.866	0.922	46.815	0.069	0.069	0.000	0.000	0.000	0.000
272	A	293	VAL	0	0.036	0.023	41.252	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.030	-0.009	42.141	0.006	0.006	0.000	0.000	0.000	0.000
274	A	295	TYR	0	0.002	-0.025	33.847	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	296	ASP	-1	-0.809	-0.889	36.110	-0.083	-0.083	0.000	0.000	0.000	0.000
276	A	297	ILE	0	0.002	-0.011	35.685	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	298	THR	0	-0.050	-0.035	36.575	0.008	0.008	0.000	0.000	0.000	0.000
278	A	299	ASN	0	0.022	0.018	32.643	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	300	LYS	1	0.859	0.966	26.310	0.113	0.113	0.000	0.000	0.000	0.000
280	A	301	PRO	0	0.048	0.013	30.005	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	302	PRO	0	-0.018	-0.027	33.236	0.001	0.001	0.000	0.000	0.000	0.000
282	A	303	ALA	0	0.006	0.001	34.806	0.000	0.000	0.000	0.000	0.000	0.000
283	A	304	THR	0	-0.008	-0.019	31.560	0.001	0.001	0.000	0.000	0.000	0.000
284	A	305	ILE	0	0.008	0.011	26.530	0.003	0.003	0.000	0.000	0.000	0.000
285	A	306	GLU	-1	-0.742	-0.852	28.547	-0.188	-0.188	0.000	0.000	0.000	0.000
286	A	307	PHE	0	-0.017	-0.010	31.908	0.011	0.011	0.000	0.000	0.000	0.000
287	A	308	GLU	-1	-0.776	-0.840	32.286	-0.138	-0.138	0.000	0.000	0.000	0.000

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