FMO DATABASE

FMODB ID: YZQJ2

Calculation Name: 1JCF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JCF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ57

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4806578.384801
FMO2-HF: Nuclear repulsion	4681932.564918
FMO2-HF: Total energy	-124645.819883
FMO2-MP2: Total energy	-125011.307636

3D Structure Molmil

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.
-12.77	-8.936	12.812	-6.778	-9.866	-0.024

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 : 0.033 / q_NPA : 0.017

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	0.881	0.945	2.951	2.822	5.029	0.110	-0.871	-1.446	0.001
4	A	4	LYS	1	0.892	0.948	2.508	-8.972	-6.038	1.775	-1.830	-2.880	-0.019
5	A	5	ASP	-1	-0.704	-0.813	2.570	-6.840	-4.853	1.110	-1.103	-1.994	-0.014
6	A	6	ILE	0	0.003	-0.011	4.989	0.830	0.923	-0.001	-0.003	-0.088	0.000
7	A	7	GLY	0	0.027	0.023	8.712	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.027	-0.028	12.007	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.844	-0.912	15.412	0.209	0.209	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.008	-0.019	19.033	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.116	0.063	21.102	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.081	-0.035	24.491	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.022	0.024	27.062	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.096	-0.054	23.945	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.041	0.028	18.597	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.021	-0.003	17.574	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.009	-0.009	11.791	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.046	0.022	8.986	0.065	0.065	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.016	-0.009	4.437	-0.175	-0.074	-0.001	-0.007	-0.093	0.000
20	A	20	ARG	1	0.820	0.864	2.255	-4.258	-8.182	9.817	-2.883	-3.009	0.008
21	A	21	GLY	0	-0.016	-0.008	4.811	0.816	1.051	0.002	-0.042	-0.195	0.000
22	A	22	LYS	1	0.893	0.956	5.835	-1.450	-1.450	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.061	0.040	8.514	-0.275	-0.275	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.011	-0.008	11.130	0.087	0.087	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.080	-0.045	9.938	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.027	-0.008	13.234	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.031	0.009	16.203	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.819	-0.888	19.647	0.207	0.207	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.010	0.003	22.208	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.022	0.002	24.087	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.036	-0.033	25.049	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.002	0.000	24.309	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.037	-0.024	28.001	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.030	-0.007	30.131	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.777	-0.880	32.503	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.104	-0.079	35.761	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.047	-0.019	38.186	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.004	-0.021	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.001	0.010	33.974	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.959	-0.970	31.512	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.003	-0.021	25.744	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.008	0.013	28.299	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.808	0.896	27.511	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.036	0.015	22.516	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.052	0.044	23.843	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.007	-0.012	24.547	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.844	-0.935	26.853	0.088	0.088	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.033	0.030	27.898	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.877	0.910	28.851	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.025	-0.031	30.623	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.009	0.014	31.873	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.036	0.027	31.755	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.003	0.001	35.595	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.897	0.941	38.228	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.013	0.025	36.518	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.009	0.003	39.124	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.037	0.017	40.663	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.024	0.026	40.300	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.011	0.005	34.976	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.955	0.991	33.850	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.007	-0.002	32.886	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.031	-0.026	30.395	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.782	0.870	29.193	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.044	-0.014	26.155	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.003	0.025	23.524	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.869	0.889	27.903	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.774	-0.873	29.864	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.032	0.016	27.024	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.037	-0.021	25.687	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.026	-0.030	23.231	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.002	0.009	27.197	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.858	-0.924	29.351	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.007	-0.034	23.965	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.002	-0.012	26.067	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.010	-0.010	26.644	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.011	0.001	24.315	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.010	0.011	20.862	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.026	-0.012	21.402	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.018	0.014	21.568	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.015	0.012	16.716	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.831	0.898	17.041	0.082	0.082	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.019	0.004	17.076	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.025	-0.005	16.620	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.040	0.020	11.722	0.073	0.073	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.046	-0.034	11.921	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.841	0.909	13.030	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.007	0.002	10.718	0.066	0.066	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.787	0.895	8.159	0.390	0.390	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.025	0.001	8.906	0.118	0.118	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.028	0.022	11.383	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.013	-0.013	11.634	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.016	-0.034	8.127	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.008	0.007	10.161	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.001	0.004	6.928	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.877	0.939	8.211	0.286	0.286	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.020	6.650	-0.268	-0.268	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.772	0.873	3.645	0.902	1.103	0.000	-0.039	-0.161	0.000
98	A	98	VAL	0	0.004	-0.009	7.792	0.186	0.186	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.008	0.005	10.416	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.019	-0.016	12.967	0.069	0.069	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.019	0.011	16.555	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.032	-0.011	19.171	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.062	0.058	22.528	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.018	-0.032	25.701	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.008	0.015	26.958	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.073	-0.027	24.336	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.008	-0.037	27.878	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.837	-0.947	26.264	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.022	-0.005	26.898	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.752	-0.835	27.353	0.034	0.034	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.837	0.912	22.575	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.836	0.909	21.034	0.069	0.069	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.032	0.021	23.086	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.040	0.008	19.502	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.042	-0.019	17.728	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.832	-0.911	18.459	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.039	0.026	20.038	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.053	0.019	16.444	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.059	-0.029	14.903	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.796	-0.884	16.774	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.029	0.002	16.831	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.001	-0.018	14.381	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.006	0.010	11.297	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.096	-0.066	8.801	0.030	0.030	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.883	0.949	10.597	0.322	0.322	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.019	0.020	11.124	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.015	-0.023	10.001	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.002	0.016	14.809	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.019	-0.021	15.672	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.775	-0.876	18.255	0.103	0.103	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.905	-0.970	21.127	0.176	0.176	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.078	0.039	21.552	0.027	0.027	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.013	0.005	18.885	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.046	-0.023	17.314	0.033	0.033	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.046	0.014	18.320	0.050	0.050	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.050	0.033	20.914	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.062	-0.035	14.696	0.025	0.025	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.036	-0.040	16.499	0.055	0.055	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.010	-0.010	17.414	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.072	-0.042	16.919	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.075	0.062	19.491	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.052	-0.024	20.478	0.047	0.047	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.001	-0.022	19.027	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.889	-0.943	17.295	0.267	0.267	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.780	-0.870	21.624	0.178	0.178	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.050	-0.021	25.043	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.052	27.590	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.028	0.002	28.003	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.020	-0.010	25.937	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.014	0.009	27.438	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.039	-0.010	25.039	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.016	0.013	28.416	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.803	-0.923	24.331	0.217	0.217	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.016	0.002	28.016	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.081	0.040	27.435	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.058	-0.041	27.728	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.042	0.003	29.275	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.052	-0.045	28.831	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.022	-0.020	30.088	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.773	-0.836	26.552	0.093	0.093	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.014	0.000	29.636	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.005	-0.004	27.030	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.039	0.027	28.634	0.012	0.012	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.038	-0.020	22.901	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.025	0.009	25.510	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.017	-0.005	23.918	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.009	-0.026	20.306	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.046	-0.024	20.759	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.031	0.011	23.477	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.047	-0.010	26.254	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.014	-0.031	29.818	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.000	-0.009	29.546	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.817	-0.887	31.666	0.056	0.056	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.065	-0.056	29.991	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.013	0.011	32.107	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.782	0.873	31.093	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.012	-0.002	34.163	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.012	0.003	32.088	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	0.014	32.437	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.749	-0.836	32.211	0.098	0.098	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.764	-0.890	34.784	0.079	0.079	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.054	-0.010	35.199	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.797	-0.888	35.652	0.093	0.093	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.952	-0.974	39.002	0.052	0.052	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.029	0.021	41.233	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.010	0.007	40.276	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.065	-0.043	41.861	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.013	-0.001	44.577	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.006	-0.020	46.808	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.007	-0.011	46.727	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.925	0.978	47.376	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.853	-0.937	50.551	0.037	0.037	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.039	-0.009	51.941	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.057	-0.050	51.374	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.837	0.911	54.028	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.005	0.004	49.685	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.010	0.003	48.420	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.015	-0.003	43.725	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.027	0.006	41.655	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.759	-0.870	34.626	0.082	0.082	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.866	0.921	33.835	-0.080	-0.080	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.059	-0.021	37.115	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.032	0.030	39.965	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.817	-0.876	31.909	0.121	0.121	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.779	0.868	36.458	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.021	0.014	37.826	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.806	0.879	33.781	-0.106	-0.106	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.011	-0.004	32.791	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.805	-0.863	36.240	0.089	0.089	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.019	-0.013	39.308	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.022	0.029	39.393	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.088	-0.041	39.560	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.043	0.023	39.980	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.016	0.015	42.616	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.024	0.000	44.601	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.006	-0.025	46.662	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.934	0.956	48.602	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.833	-0.904	45.692	0.078	0.078	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.008	-0.022	43.041	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.854	-0.900	46.109	0.064	0.064	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.866	-0.927	49.452	0.054	0.054	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.044	-0.004	42.683	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.865	-0.949	46.652	0.057	0.057	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.047	-0.042	42.987	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.023	45.623	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.021	0.031	44.100	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.046	-0.059	45.972	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.016	0.019	46.301	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.026	0.002	48.509	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.730	-0.829	51.579	0.036	0.036	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.045	-0.036	51.674	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.034	-0.028	55.542	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.075	-0.056	58.235	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.010	0.005	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.010	0.003	55.650	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.011	-0.003	52.011	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.876	0.920	52.054	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.908	0.956	47.714	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.022	-0.001	49.954	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.011	-0.008	49.711	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.017	0.007	45.955	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.871	0.925	48.058	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.047	0.019	45.731	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.042	0.029	46.484	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.798	-0.850	48.967	0.053	0.053	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.011	-0.008	42.525	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.806	0.883	44.562	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.838	-0.877	45.608	0.054	0.054	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.030	-0.018	45.625	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.009	-0.002	40.322	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.832	0.892	42.916	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.012	-0.010	44.411	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.017	0.016	38.100	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.008	-0.007	39.746	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.003	-0.003	40.861	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.021	0.019	39.588	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.012	0.008	35.477	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.016	0.009	37.463	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.801	-0.871	39.789	0.059	0.059	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.056	-0.023	35.292	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.013	0.002	34.796	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.779	0.855	36.763	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.005	-0.022	38.769	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.022	-0.022	32.812	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.012	0.001	36.166	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.891	-0.924	37.821	0.053	0.053	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.793	0.890	35.346	-0.068	-0.068	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.030	-0.008	34.259	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.008	-0.011	34.634	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.043	0.023	37.102	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.888	-0.951	36.275	0.069	0.069	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.010	-0.008	31.306	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.001	0.004	34.750	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.016	0.003	37.385	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.815	-0.873	31.955	0.123	0.123	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.030	-0.022	32.542	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.057	-0.019	34.606	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.958	-0.970	35.889	0.094	0.094	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.741	0.866	25.962	-0.167	-0.167	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.013	0.013	32.329	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.042	-0.021	32.342	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.025	0.008	24.449	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.018	-0.010	29.702	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.046	-0.046	25.042	0.022	0.022	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.113	0.076	26.064	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.023	-0.018	27.063	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.005	-0.002	28.558	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.009	-0.024	29.671	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.042	-0.014	29.255	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.012	0.012	33.094	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.868	0.911	36.840	-0.103	-0.103	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.061	0.021	38.578	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.014	-0.011	34.885	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.730	-0.848	35.087	0.120	0.120	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.015	-0.010	36.940	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.025	-0.008	40.605	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.040	0.016	35.607	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.031	0.043	38.946	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.757	0.860	40.464	-0.070	-0.070	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.850	-0.920	42.397	0.065	0.065	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.040	-0.038	38.647	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.020	0.003	41.883	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.027	-0.001	36.934	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.000	-0.007	36.670	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.023	0.005	34.021	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.011	-0.003	29.875	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.750	0.835	30.157	-0.134	-0.134	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.004	-0.005	23.636	0.010	0.010	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.887	-0.949	24.118	0.220	0.220	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.855	-0.904	19.364	0.452	0.452	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.008	0.005	22.645	0.024	0.024	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.036	-0.012	23.760	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.017	-0.022	18.287	0.031	0.031	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.042	0.046	18.003	0.049	0.049	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.083	0.044	17.966	0.040	0.040	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.008	-0.001	15.353	0.020	0.020	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.770	0.866	13.579	-0.442	-0.442	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.058	0.031	13.109	0.104	0.104	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.027	-0.006	13.352	0.013	0.013	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.012	-0.007	9.649	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.031	-0.023	8.609	0.200	0.200	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.018	0.006	10.292	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.055	-0.022	6.245	-0.143	-0.143	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.804	-0.875	5.953	2.022	2.022	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.865	0.945	8.243	-0.515	-0.515	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.024	-0.009	11.113	-0.083	-0.083	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.004	-0.006	12.432	-0.077	-0.077	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.053	0.040	15.105	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.025	-0.005	9.483	-0.053	-0.053	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.837	0.908	13.655	-0.089	-0.089	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.817	0.921	16.115	-0.130	-0.130	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.046	0.006	13.784	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	GLN	0	0.050	0.025	16.988	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.042	0.000	16.186	0.011	0.011	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.032	-0.002	15.363	-0.012	-0.012	0.000	0.000	0.000	0.000

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