FMO DATABASE

FMODB ID: 49N5N

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	OptH
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	-4804766.1574
FMO2-HF: Nuclear repulsion	4680122.675618
FMO2-HF: Total energy	-124643.481782
FMO2-MP2: Total energy	-125009.151051

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.
-19.67	-9.374	3.823	-5.08	-9.039	-0.034

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 : 0.002 / q_NPA : -0.002

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	0.960	0.994	2.870	1.799	4.137	0.091	-0.968	-1.461	0.001
4	A	4	LYS	1	0.915	0.958	2.415	-14.350	-10.717	2.240	-2.241	-3.632	-0.013
5	A	5	ASP	-1	-0.732	-0.835	2.535	-9.697	-7.330	1.270	-1.344	-2.293	-0.020
6	A	6	ILE	0	-0.004	-0.028	4.628	0.868	1.008	-0.001	-0.009	-0.130	0.000
7	A	7	GLY	0	0.030	0.026	8.338	-0.270	-0.270	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.048	-0.041	11.027	0.108	0.108	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.837	-0.912	14.538	0.179	0.179	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.013	-0.017	17.946	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.133	0.067	20.148	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.077	-0.011	23.417	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.013	0.009	26.610	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.029	-0.008	23.383	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.027	0.010	18.322	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.024	-0.008	17.263	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.006	-0.004	11.610	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.019	0.015	8.527	0.124	0.124	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.016	-0.004	4.879	0.044	0.044	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.930	0.949	2.979	-1.118	0.087	0.217	-0.372	-1.050	-0.002
21	A	21	GLY	0	-0.021	-0.011	4.704	1.053	1.450	0.006	-0.107	-0.296	0.000
22	A	22	LYS	1	0.885	0.950	6.045	-1.822	-1.822	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.061	0.031	8.779	-0.316	-0.316	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.028	-0.012	11.209	0.125	0.125	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.052	-0.026	10.152	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.033	-0.014	13.375	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.020	0.008	16.075	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.853	-0.904	19.519	0.343	0.343	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.002	0.013	22.149	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.013	-0.043	23.949	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.037	-0.031	24.933	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.021	0.026	24.078	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.044	-0.010	27.757	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.004	0.004	29.951	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.806	-0.891	32.246	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.090	-0.087	35.430	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.045	-0.015	37.657	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.000	-0.011	35.733	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.005	0.012	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.982	-0.981	30.902	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.023	-0.022	25.597	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.006	0.009	28.839	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.883	0.925	27.086	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.015	0.017	22.252	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.045	0.031	23.806	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.016	0.001	24.540	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.904	-0.969	26.875	0.159	0.159	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.031	0.022	27.973	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.912	0.942	28.871	-0.170	-0.170	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.035	-0.050	30.568	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.006	0.008	31.365	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.042	0.024	31.665	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.019	-0.011	35.609	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.862	0.926	37.994	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.016	0.026	36.229	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.019	0.013	39.259	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.039	0.011	40.667	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.010	0.012	40.279	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.023	34.759	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.960	0.989	35.118	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.002	-0.003	32.478	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.007	-0.022	30.380	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.912	0.975	28.952	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.011	-0.002	26.031	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.016	0.038	22.772	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.918	0.923	27.243	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.746	-0.872	29.423	0.055	0.055	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.006	-0.002	25.845	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.022	0.002	24.740	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.040	-0.035	22.722	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	0.001	26.653	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.893	-0.959	29.101	0.048	0.048	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.015	-0.048	23.832	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.007	0.004	26.213	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	0.009	26.592	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.021	-0.001	24.103	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.000	0.016	20.850	0.021	0.021	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.035	-0.012	21.256	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.001	0.005	21.546	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	0.004	16.664	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.916	0.948	17.134	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.055	-0.019	16.682	0.051	0.051	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.064	0.005	16.566	0.056	0.056	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.047	0.028	11.560	0.110	0.110	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.024	-0.029	12.000	0.132	0.132	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.855	0.914	12.994	-0.318	-0.318	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.004	0.000	10.595	0.088	0.088	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.790	0.919	8.291	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.016	0.011	9.261	0.157	0.157	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.026	0.021	11.778	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.042	-0.043	11.261	0.070	0.070	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.000	-0.005	7.771	0.067	0.067	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.035	0.012	10.073	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.022	-0.008	7.089	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.972	0.991	8.269	0.276	0.276	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.014	0.010	6.639	-0.295	-0.295	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.806	0.899	3.536	2.206	2.422	0.000	-0.039	-0.177	0.000
98	A	98	VAL	0	0.010	-0.010	7.622	0.185	0.185	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.002	0.017	9.479	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.020	-0.012	11.958	0.099	0.099	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.014	0.015	15.490	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.034	-0.016	18.071	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.069	0.052	21.455	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.006	-0.032	24.627	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.041	-0.012	25.858	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.087	-0.012	23.449	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.020	0.003	27.218	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.868	-0.959	26.546	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.033	-0.014	26.467	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.807	-0.915	26.555	0.024	0.024	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.919	0.959	20.820	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.848	0.924	21.223	0.082	0.082	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.054	0.032	23.001	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.046	0.017	18.874	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.051	-0.019	17.369	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.838	-0.927	18.611	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.025	0.022	20.415	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.032	0.001	16.509	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.066	-0.036	15.298	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.866	-0.907	17.109	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.059	-0.020	16.901	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.049	-0.026	14.893	0.045	0.045	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.005	0.001	11.559	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.121	-0.074	8.768	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.885	0.949	10.171	0.504	0.504	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.038	0.026	11.020	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.003	-0.015	9.355	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.020	0.006	13.992	0.041	0.041	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.026	-0.017	14.548	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.828	-0.914	17.194	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.884	-0.956	19.638	0.136	0.136	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.077	0.046	20.574	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.006	0.022	17.873	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.033	-0.023	16.231	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.026	0.006	17.302	0.040	0.040	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.042	0.017	19.949	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.060	-0.033	13.850	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.044	-0.040	15.672	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	0.003	16.636	0.028	0.028	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.091	-0.050	16.362	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.047	0.047	19.014	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.037	-0.012	20.041	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.017	-0.012	18.198	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.960	-0.982	16.426	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.898	-0.947	20.851	0.045	0.045	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.060	-0.021	24.238	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.016	-0.005	26.871	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.011	-0.017	27.385	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.003	0.013	25.025	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.013	0.021	27.027	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.025	-0.006	23.997	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.002	-0.003	27.314	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.887	-0.969	24.209	0.156	0.156	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.002	0.028	26.925	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.062	0.037	26.558	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.027	-0.041	27.203	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.001	-0.008	27.998	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.002	-0.014	27.528	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.003	-0.011	28.786	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.781	-0.847	25.476	0.052	0.052	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.020	0.018	28.513	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.006	-0.012	26.116	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.028	0.031	27.992	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.050	-0.040	22.276	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.050	0.010	25.171	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.016	0.000	23.478	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.043	-0.041	20.003	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.101	-0.061	20.220	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.027	0.015	22.850	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.043	-0.010	25.422	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.032	-0.022	28.958	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.010	-0.016	28.631	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.857	-0.924	30.752	0.024	0.024	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.073	-0.066	28.714	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.016	0.016	31.078	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.821	0.911	30.591	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.050	0.036	33.276	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.014	-0.006	31.135	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.034	-0.021	31.576	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.806	-0.925	31.707	0.105	0.105	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.759	-0.883	34.139	0.073	0.073	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.086	-0.016	33.896	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.844	-0.922	34.975	0.103	0.103	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.927	-0.970	38.196	0.057	0.057	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.025	0.019	40.312	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.020	-0.006	39.877	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.068	-0.042	41.499	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.001	-0.003	44.161	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.017	-0.001	46.078	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.002	0.001	46.566	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.897	0.962	48.495	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.899	-0.976	50.395	0.040	0.040	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.079	-0.019	51.110	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.115	-0.123	51.468	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.916	0.969	53.737	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.004	0.003	49.492	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.042	-0.017	48.211	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.029	0.010	43.482	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.003	-0.007	41.631	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.848	-0.937	35.201	0.092	0.092	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.846	0.939	34.115	-0.112	-0.112	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.054	-0.014	37.267	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.052	0.035	39.867	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.823	-0.889	32.554	0.138	0.138	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.791	0.881	36.498	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.016	0.008	37.721	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.881	0.947	33.120	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.028	-0.013	32.781	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.847	-0.905	36.050	0.099	0.099	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.017	-0.008	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.029	0.029	38.906	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.113	-0.061	39.243	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.073	0.035	39.006	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.010	0.015	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.029	0.000	43.750	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.047	0.013	45.237	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LYS	1	1.034	1.014	48.120	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.921	-0.964	44.232	0.076	0.076	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.008	-0.029	42.543	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.886	-0.927	45.463	0.058	0.058	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.981	-1.000	48.703	0.055	0.055	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.070	0.003	42.083	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.907	-0.970	46.062	0.061	0.061	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.033	-0.034	42.727	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.014	45.434	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.026	0.019	44.173	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.035	-0.043	45.691	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.006	0.003	46.227	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.028	0.002	48.431	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.755	-0.863	51.482	0.043	0.043	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.063	-0.059	51.647	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.038	-0.004	55.332	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.016	-0.015	58.175	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.022	0.001	55.878	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.017	-0.009	55.586	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.001	0.002	51.985	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.918	0.949	51.696	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.927	0.966	47.793	-0.067	-0.067	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.014	0.002	50.074	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.020	-0.007	49.520	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.027	0.010	45.815	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	1.025	0.999	47.870	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.042	0.014	45.363	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.008	0.003	46.178	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.771	-0.824	48.573	0.054	0.054	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.008	0.006	42.073	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.801	0.895	43.837	-0.060	-0.060	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.837	-0.887	44.911	0.047	0.047	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.028	-0.016	44.709	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.014	39.519	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.833	0.896	41.969	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.011	-0.013	43.552	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.029	0.025	37.289	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.016	0.000	38.906	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.014	0.001	39.890	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.022	0.012	38.950	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.006	0.009	34.544	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.007	0.003	36.663	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.828	-0.917	39.050	0.033	0.033	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.030	-0.009	34.774	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.009	0.002	33.842	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.916	0.957	35.869	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.039	-0.024	37.660	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.028	-0.033	32.171	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.024	-0.007	35.393	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.968	-0.967	36.981	0.021	0.021	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.834	0.929	34.493	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.041	-0.030	33.560	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.019	-0.009	33.770	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.077	0.018	36.287	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.886	-0.944	35.757	0.016	0.016	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.019	-0.004	30.518	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.007	-0.007	33.870	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.010	0.005	36.387	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.824	-0.904	32.007	0.035	0.035	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.056	-0.036	31.911	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.045	-0.003	33.814	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.944	-0.967	35.121	0.046	0.046	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.798	0.900	25.582	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.001	-0.006	32.136	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.053	-0.043	31.349	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.030	0.019	23.644	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.025	-0.009	28.497	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.015	-0.010	23.774	0.020	0.020	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.103	0.066	24.943	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.037	-0.040	25.865	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.026	-0.014	27.494	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.000	-0.001	28.827	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.023	-0.011	28.434	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.002	0.013	32.282	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.913	0.948	35.977	-0.102	-0.102	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.032	0.004	38.076	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.011	0.004	33.720	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.795	-0.896	34.380	0.092	0.092	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.049	-0.034	36.137	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.053	-0.026	39.789	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.055	0.021	34.571	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.062	0.059	38.276	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.864	0.929	39.454	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.955	-0.992	41.002	0.044	0.044	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.054	-0.035	37.574	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.034	-0.004	40.792	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.009	-0.003	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.017	-0.010	36.120	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.017	0.013	33.089	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.015	0.009	29.382	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.830	0.903	29.796	-0.115	-0.115	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.020	-0.010	23.401	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.883	-0.944	23.325	0.176	0.176	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.932	-0.968	18.637	0.391	0.391	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.008	-0.008	21.844	0.015	0.015	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.022	-0.012	22.773	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.021	-0.007	17.461	0.031	0.031	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.049	0.046	17.346	0.044	0.044	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.123	0.062	17.141	0.023	0.023	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.005	-0.001	14.745	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.839	0.903	12.986	-0.412	-0.412	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.079	0.036	12.244	0.050	0.050	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.043	-0.009	12.544	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.011	-0.019	8.841	-0.062	-0.062	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.026	-0.023	7.889	-0.082	-0.082	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.033	0.030	9.442	-0.096	-0.096	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.069	-0.034	5.512	-0.180	-0.180	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-1.005	-1.005	6.476	-0.197	-0.197	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.937	0.991	7.596	-0.047	-0.047	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.034	0.009	11.041	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.012	-0.009	12.140	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.047	0.036	14.259	0.010	0.010	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.024	-0.009	8.925	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.847	0.914	13.011	0.231	0.231	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.942	0.977	15.420	0.070	0.070	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.006	0.031	13.295	0.016	0.016	0.000	0.000	0.000	0.000
333	A	333	GLN	0	0.080	0.049	16.968	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.029	-0.010	15.474	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.047	-0.011	14.978	-0.005	-0.005	0.000	0.000	0.000	0.000

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