FMO DATABASE

FMODB ID: 9G982

Calculation Name: 1YFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YFI

Chain ID: A

ChEMBL ID:

UniProt ID: P11405

Base Structure: X-ray

Registration Date: 2023-06-20

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3532052.73018
FMO2-HF: Nuclear repulsion	3428700.409478
FMO2-HF: Total energy	-103352.320702
FMO2-MP2: Total energy	-103658.964699

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.
-16.848	-12.341	13.416	-7.609	-10.315	-0.05

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 : 0.022 / q_NPA : 0.009

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	THR	0	-0.020	-0.039	2.662	-4.777	-0.625	2.337	-2.262	-4.228	-0.006
4	A	4	GLU	-1	-0.834	-0.906	3.635	-0.936	-0.754	0.011	0.139	-0.332	0.000
5	A	5	LEU	0	-0.007	0.008	6.177	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.008	0.003	4.483	-0.061	0.126	-0.001	-0.047	-0.140	0.000
7	A	7	SER	0	-0.012	-0.008	5.955	0.275	0.275	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.838	0.909	7.611	1.091	1.091	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.015	-0.004	10.359	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.006	-0.046	7.063	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.898	-0.929	11.503	-0.598	-0.598	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.842	-0.895	13.932	-0.667	-0.667	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.046	-0.021	14.340	0.113	0.113	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	0.005	16.340	0.062	0.062	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.023	-0.028	11.398	0.099	0.099	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.792	-0.862	11.779	-0.982	-0.982	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.018	-0.010	14.569	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.039	0.008	16.434	0.078	0.078	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.056	0.029	17.878	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.089	0.035	14.665	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.048	-0.040	18.575	0.040	0.040	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.024	0.003	20.603	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.016	0.013	18.568	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.001	0.006	18.746	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.092	0.040	19.799	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.010	-0.014	14.530	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.019	-0.009	15.429	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.891	-0.945	16.492	-0.372	-0.372	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.834	0.917	16.244	0.492	0.492	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.032	0.013	10.245	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.020	-0.007	13.122	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.830	0.878	15.470	0.369	0.369	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	0.016	9.892	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.002	-0.045	6.309	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.878	-0.914	12.144	-0.405	-0.405	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.854	0.911	15.218	0.731	0.731	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.018	-0.038	6.358	-0.258	-0.258	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.011	0.000	12.394	0.065	0.065	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.008	0.001	14.236	0.069	0.069	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.779	-0.870	13.866	-0.659	-0.659	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.036	-0.023	9.764	0.080	0.080	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.007	0.000	13.982	0.097	0.097	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.831	0.942	17.460	0.485	0.485	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.776	-0.868	19.457	-0.244	-0.244	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.015	0.013	19.937	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.815	-0.904	20.212	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.087	-0.068	16.471	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.002	0.004	15.853	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.845	0.919	16.413	0.117	0.117	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.840	0.915	10.937	0.485	0.485	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.005	-0.008	10.445	0.045	0.045	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.007	-0.007	11.743	0.102	0.102	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.006	-0.015	12.902	0.113	0.113	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.014	-0.034	11.532	0.041	0.041	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.006	0.010	9.175	0.240	0.240	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.007	0.007	7.295	0.071	0.071	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.028	0.012	5.640	-0.303	-0.220	-0.001	-0.009	-0.073	0.000
58	A	58	GLN	0	0.012	0.015	1.881	-7.337	-9.317	9.643	-4.046	-3.616	-0.046
59	A	59	GLU	-1	-0.722	-0.820	5.856	-1.406	-1.406	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.940	1.011	8.711	-0.424	-0.424	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.843	-0.894	8.223	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.006	0.002	6.719	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.014	-0.025	10.649	0.078	0.078	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.005	-0.025	13.455	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.700	0.848	9.543	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.025	-0.007	14.897	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.036	0.013	16.802	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.972	0.987	18.280	-0.130	-0.130	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.062	-0.022	18.861	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.004	-0.002	20.640	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.092	-0.042	22.849	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.003	0.012	22.972	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.853	-0.922	22.412	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.008	-0.023	18.558	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.899	-0.950	22.178	0.047	0.047	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.084	-0.044	25.429	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.087	-0.036	22.456	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.013	-0.004	25.311	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.845	-0.935	25.796	-0.134	-0.134	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.030	-0.020	20.627	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.000	0.019	23.282	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.034	-0.042	20.179	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.033	-0.009	22.438	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.769	-0.881	22.596	-0.341	-0.341	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.094	-0.051	23.418	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.814	-0.893	26.175	-0.185	-0.185	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.029	28.770	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.005	0.007	31.841	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.898	0.952	33.831	0.123	0.123	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.037	-0.016	33.880	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.017	0.003	32.870	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.017	0.000	36.711	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.018	-0.002	35.360	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.030	-0.011	33.188	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.044	0.006	29.874	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.011	29.679	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.852	0.943	25.973	0.124	0.124	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.063	-0.034	24.610	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.762	-0.861	20.804	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	0.008	20.048	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.006	-0.030	22.173	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.010	0.013	18.098	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.902	0.946	22.677	0.141	0.141	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.039	0.025	20.011	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.015	-0.034	25.694	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.014	0.005	26.515	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.090	0.039	30.183	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.024	0.011	32.505	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.004	0.001	34.127	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.058	-0.031	33.801	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.028	0.002	29.986	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.762	0.874	26.592	0.083	0.083	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.038	-0.012	26.736	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.027	0.004	22.182	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.004	0.015	23.648	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.006	-0.001	18.332	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.023	-0.024	20.881	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.013	-0.002	14.966	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.774	0.885	15.993	0.292	0.292	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.021	0.020	11.534	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.008	-0.013	12.409	0.091	0.091	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.085	0.067	12.260	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.850	0.918	13.467	0.142	0.142	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.998	0.988	14.913	-0.208	-0.208	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.785	0.890	17.393	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.067	0.035	17.863	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.035	-0.032	20.074	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.001	0.014	22.217	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.002	0.002	24.416	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.793	-0.883	27.970	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.019	0.003	30.679	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.756	-0.876	34.586	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.026	-0.004	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.664	-0.799	40.028	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.057	-0.005	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.014	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.085	-0.033	37.684	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.004	-0.011	41.068	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.015	-0.002	37.452	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.045	-0.030	35.753	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.018	0.026	38.273	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.052	-0.043	39.555	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.024	0.010	43.563	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.841	-0.923	46.474	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.064	0.029	48.801	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.816	-0.891	47.627	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.005	0.006	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.834	0.901	43.064	0.034	0.034	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.764	-0.856	43.626	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.039	-0.011	42.681	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.005	-0.010	38.136	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.759	0.830	40.025	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.822	0.903	42.220	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.012	-0.009	35.220	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.020	-0.021	37.769	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.007	-0.011	38.832	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.794	-0.889	40.234	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.029	-0.002	35.717	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.038	-0.030	35.091	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.052	0.024	36.115	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.904	0.946	38.053	0.031	0.031	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.001	0.013	39.647	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.028	0.008	40.599	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.037	-0.009	43.406	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.010	-0.017	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.092	0.053	43.745	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.089	0.054	44.712	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.876	0.960	39.373	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.015	-0.009	40.751	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.837	0.887	42.806	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.014	-0.001	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.055	-0.053	37.962	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.908	-0.937	39.956	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.018	-0.012	43.125	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.002	0.001	35.932	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.843	-0.906	39.039	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.063	0.029	39.116	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.041	-0.017	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.751	0.887	34.397	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.795	-0.885	32.984	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.935	0.969	32.799	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.014	0.001	32.373	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.049	-0.021	28.086	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.809	0.872	29.278	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.036	0.053	30.086	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.076	-0.044	29.035	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.068	-0.044	24.687	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.022	-0.006	26.388	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.031	-0.002	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.885	0.942	32.135	0.065	0.065	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.004	0.002	33.047	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.887	-0.956	35.425	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.854	0.912	31.920	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.031	-0.034	30.964	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.822	-0.896	28.703	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.014	0.015	28.812	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.053	-0.034	29.923	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.074	0.033	28.234	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.030	0.001	29.103	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.093	-0.062	29.236	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.022	-0.003	23.662	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.694	-0.824	24.343	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.035	-0.020	19.268	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.081	-0.042	19.682	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.039	0.021	13.612	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.847	0.892	14.319	0.182	0.182	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.101	0.047	8.201	0.069	0.069	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.066	-0.031	9.304	0.107	0.107	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.021	0.000	7.699	-0.137	-0.137	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.047	-0.039	7.999	0.170	0.170	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.927	-0.961	8.633	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.843	0.920	9.851	0.541	0.541	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.778	-0.829	4.548	-2.374	-2.371	-0.001	-0.004	0.002	0.000
214	A	214	TYR	0	0.035	0.015	2.200	-1.195	0.026	1.411	-1.055	-1.577	0.004
215	A	215	VAL	0	-0.069	-0.031	3.424	0.342	1.001	0.017	-0.325	-0.351	-0.002
216	A	216	ASP	-1	-0.831	-0.933	5.577	0.663	0.663	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.025	0.004	7.283	-0.257	-0.257	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.019	-0.002	9.915	0.199	0.199	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.004	-0.008	12.934	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.859	0.934	15.978	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.067	0.033	19.740	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.003	-0.020	23.018	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.725	-0.826	25.731	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.855	-0.905	23.004	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.004	0.016	21.812	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.013	-0.021	23.998	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.019	0.002	26.777	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.889	-0.939	22.009	0.036	0.036	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.774	0.888	22.319	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.083	0.044	27.272	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.022	0.032	27.759	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.856	-0.888	24.984	0.025	0.025	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.024	-0.002	28.335	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.001	-0.023	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.861	0.934	28.336	-0.068	-0.068	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.034	0.007	32.721	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.934	0.964	32.374	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.903	0.959	34.070	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.000	0.005	29.060	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.055	0.039	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.004	0.011	32.152	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.056	0.030	33.924	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.017	-0.033	31.461	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.043	0.017	28.169	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.036	-0.005	26.460	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.027	-0.033	26.036	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	TRP	0	0.017	0.000	28.012	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.003	-0.008	28.524	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.005	0.009	31.690	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.026	0.014	30.882	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.026	-0.023	30.266	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.018	0.020	31.743	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.024	-0.013	32.307	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LYS	1	1.001	0.985	36.156	0.074	0.074	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.006	0.021	39.021	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.885	0.946	38.138	0.045	0.045	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.908	0.942	32.704	0.106	0.106	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.010	0.015	33.945	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.004	-0.025	26.793	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.010	0.005	28.332	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.896	0.952	23.286	0.089	0.089	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.044	0.036	20.743	0.003	0.003	0.000	0.000	0.000	0.000

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