FMO DATABASE

FMODB ID: YV462

Calculation Name: 4J2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J1K7

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5191565.798086
FMO2-HF: Nuclear repulsion	5062219.724964
FMO2-HF: Total energy	-129346.073122
FMO2-MP2: Total energy	-129724.269296

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-2.22	0.44700000000001	16.549	-7.099	-12.117	0.004

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.000

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	TYR	0	-0.009	-0.002	2.009	-4.711	-0.187	3.787	-3.659	-4.652	0.008
4	A	-2	PHE	0	-0.007	-0.030	1.595	4.100	1.531	12.712	-3.679	-6.464	-0.004
5	A	-1	GLN	0	0.011	0.015	3.020	1.860	2.572	0.050	0.239	-1.001	0.000
6	A	0	SER	0	-0.035	-0.003	5.594	0.304	0.304	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.039	-0.019	7.558	0.205	0.205	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.010	0.003	7.976	-0.283	-0.283	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.841	-0.917	10.216	-0.685	-0.685	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.036	-0.022	11.225	0.146	0.146	0.000	0.000	0.000	0.000
11	A	5	LEU	0	0.006	0.020	6.725	-0.614	-0.614	0.000	0.000	0.000	0.000
12	A	6	ILE	0	0.025	0.018	7.120	0.520	0.520	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.798	0.870	5.098	0.904	0.904	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.948	0.986	6.619	2.706	2.706	0.000	0.000	0.000	0.000
15	A	9	VAL	0	-0.012	0.008	8.323	-0.315	-0.315	0.000	0.000	0.000	0.000
16	A	10	ARG	1	0.872	0.932	10.809	0.980	0.980	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.972	1.001	13.509	0.736	0.736	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.060	0.054	14.139	0.048	0.048	0.000	0.000	0.000	0.000
19	A	13	GLY	0	-0.016	0.000	11.388	-0.265	-0.265	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.742	0.848	10.145	1.541	1.541	0.000	0.000	0.000	0.000
21	A	15	ILE	0	0.042	0.006	10.098	-0.437	-0.437	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.031	-0.023	11.505	0.091	0.091	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.040	-0.007	12.447	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.020	0.006	11.974	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.871	0.929	14.242	0.554	0.554	0.000	0.000	0.000	0.000
26	A	20	PRO	0	0.052	0.026	16.782	0.088	0.088	0.000	0.000	0.000	0.000
27	A	21	ALA	0	-0.064	-0.036	19.515	0.051	0.051	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.018	-0.010	20.953	0.047	0.047	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.041	-0.024	22.734	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	24	ASN	0	-0.020	-0.008	18.205	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	25	ALA	0	0.001	0.010	20.088	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	26	LEU	0	0.028	0.012	19.005	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	27	THR	0	0.079	0.034	17.349	0.045	0.045	0.000	0.000	0.000	0.000
34	A	28	CYS	0	0.048	0.005	19.199	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	29	ALA	0	-0.025	-0.003	15.156	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.037	0.038	14.479	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	31	VAL	0	0.039	0.020	15.562	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	32	GLN	0	-0.043	-0.031	16.605	0.038	0.038	0.000	0.000	0.000	0.000
39	A	33	GLU	-1	-0.916	-0.966	10.722	-1.530	-1.530	0.000	0.000	0.000	0.000
40	A	34	ILE	0	-0.001	0.006	12.731	-0.193	-0.193	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.812	-0.893	14.536	-0.741	-0.741	0.000	0.000	0.000	0.000
42	A	36	ALA	0	-0.030	-0.015	13.523	0.034	0.034	0.000	0.000	0.000	0.000
43	A	37	ALA	0	-0.012	-0.003	11.059	0.007	0.007	0.000	0.000	0.000	0.000
44	A	38	LEU	0	0.043	0.025	12.617	0.049	0.049	0.000	0.000	0.000	0.000
45	A	39	ARG	1	0.907	0.942	15.773	0.724	0.724	0.000	0.000	0.000	0.000
46	A	40	GLY	0	-0.028	-0.017	14.123	0.086	0.086	0.000	0.000	0.000	0.000
47	A	41	TRP	0	0.032	0.009	9.168	0.082	0.082	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.036	0.003	15.190	0.082	0.082	0.000	0.000	0.000	0.000
49	A	43	GLY	0	-0.023	-0.024	18.351	0.055	0.055	0.000	0.000	0.000	0.000
50	A	44	ASP	-1	-0.830	-0.907	13.062	-1.193	-1.193	0.000	0.000	0.000	0.000
51	A	45	PRO	0	-0.043	-0.025	16.490	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	46	GLU	-1	-0.968	-0.991	12.945	-1.157	-1.157	0.000	0.000	0.000	0.000
53	A	47	VAL	0	-0.110	-0.040	13.269	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	48	GLU	-1	-0.907	-0.977	15.800	-0.562	-0.562	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.036	-0.018	17.391	0.078	0.078	0.000	0.000	0.000	0.000
56	A	50	VAL	0	-0.015	-0.005	14.613	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	51	VAL	0	0.028	0.020	15.380	0.117	0.117	0.000	0.000	0.000	0.000
58	A	52	ILE	0	-0.017	-0.012	14.940	-0.209	-0.209	0.000	0.000	0.000	0.000
59	A	53	ASP	-1	-0.751	-0.844	14.907	-1.087	-1.087	0.000	0.000	0.000	0.000
60	A	54	ALA	0	0.012	0.000	16.500	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.888	-0.926	13.031	-0.922	-0.922	0.000	0.000	0.000	0.000
62	A	56	GLY	0	-0.010	-0.006	17.592	0.048	0.048	0.000	0.000	0.000	0.000
63	A	57	PRO	0	0.015	0.014	20.882	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	58	ARG	1	0.947	0.955	24.234	0.245	0.245	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.025	-0.022	24.003	0.027	0.027	0.000	0.000	0.000	0.000
66	A	60	PHE	0	0.041	0.071	19.706	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	61	CYS	0	-0.002	-0.007	20.892	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	62	ALA	0	-0.009	-0.005	22.901	0.027	0.027	0.000	0.000	0.000	0.000
69	A	63	GLY	0	0.015	0.016	24.749	0.039	0.039	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.041	0.017	24.130	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	65	ASP	-1	-0.904	-0.957	22.760	-0.298	-0.298	0.000	0.000	0.000	0.000
72	A	66	ILE	0	0.066	0.021	24.699	0.010	0.010	0.000	0.000	0.000	0.000
73	A	67	ALA	0	0.003	-0.008	27.849	0.022	0.022	0.000	0.000	0.000	0.000
74	A	68	GLU	-1	-0.978	-0.991	23.854	-0.339	-0.339	0.000	0.000	0.000	0.000
75	A	69	LEU	0	-0.022	0.008	27.404	0.019	0.019	0.000	0.000	0.000	0.000
76	A	70	HIS	0	0.016	0.021	29.966	0.013	0.013	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.022	0.011	31.908	0.013	0.013	0.000	0.000	0.000	0.000
78	A	72	ARG	1	0.908	0.957	25.622	0.204	0.204	0.000	0.000	0.000	0.000
79	A	73	GLY	0	0.083	0.045	32.203	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.042	-0.022	34.902	0.006	0.006	0.000	0.000	0.000	0.000
81	A	75	ALA	0	-0.053	-0.024	35.869	0.009	0.009	0.000	0.000	0.000	0.000
82	A	76	GLY	0	-0.012	-0.003	37.908	0.007	0.007	0.000	0.000	0.000	0.000
83	A	77	ASP	-1	-0.931	-0.974	31.633	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	78	HIS	0	-0.005	-0.014	33.319	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.046	0.028	31.878	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	80	PHE	0	0.026	0.028	24.201	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.055	0.004	28.019	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	82	GLN	0	-0.055	-0.026	29.246	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.921	-0.960	26.554	-0.278	-0.278	0.000	0.000	0.000	0.000
90	A	84	PHE	0	0.006	-0.002	22.008	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	85	TRP	0	0.062	0.023	25.323	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	86	ARG	1	0.869	0.964	27.514	0.261	0.261	0.000	0.000	0.000	0.000
93	A	87	VAL	0	-0.054	-0.045	20.990	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	88	GLU	-1	-0.867	-0.944	22.945	-0.500	-0.500	0.000	0.000	0.000	0.000
95	A	89	TYR	0	-0.022	-0.061	24.000	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	90	ARG	1	0.842	0.926	24.077	0.386	0.386	0.000	0.000	0.000	0.000
97	A	91	MET	0	0.021	0.040	19.108	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	92	ASN	0	0.003	-0.009	21.977	0.011	0.011	0.000	0.000	0.000	0.000
99	A	93	ASP	-1	-0.808	-0.901	24.520	-0.420	-0.420	0.000	0.000	0.000	0.000
100	A	94	ARG	1	0.778	0.883	19.298	0.680	0.680	0.000	0.000	0.000	0.000
101	A	95	ILE	0	-0.001	-0.013	19.667	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	96	ALA	0	0.021	0.022	22.400	0.009	0.009	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.061	-0.026	25.955	0.020	0.020	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.037	-0.006	17.655	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	99	PRO	0	-0.022	-0.019	22.065	0.026	0.026	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.776	0.901	18.108	0.847	0.847	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.017	-0.016	21.825	0.000	0.000	0.000	0.000	0.000	0.000
108	A	102	ILE	0	0.022	0.017	19.030	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.000	-0.005	20.010	0.072	0.072	0.000	0.000	0.000	0.000
110	A	104	SER	0	0.015	0.026	19.679	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	105	LEU	0	-0.027	-0.015	19.652	0.047	0.047	0.000	0.000	0.000	0.000
112	A	106	MET	0	0.008	0.013	21.497	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	107	GLN	0	0.034	0.018	20.410	0.041	0.041	0.000	0.000	0.000	0.000
114	A	108	GLY	0	0.010	0.004	25.251	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	109	PHE	0	-0.074	-0.052	27.520	0.012	0.012	0.000	0.000	0.000	0.000
116	A	110	THR	0	0.016	0.008	25.452	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.028	-0.021	27.107	0.039	0.039	0.000	0.000	0.000	0.000
118	A	112	GLY	0	0.090	0.061	27.365	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	113	GLY	0	0.054	0.015	25.181	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	114	GLY	0	0.014	0.000	23.413	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	115	VAL	0	0.020	-0.027	24.285	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	116	GLY	0	0.016	0.019	25.487	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	117	LEU	0	-0.036	-0.018	17.967	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	118	GLY	0	-0.050	-0.021	21.567	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	119	CYS	0	-0.012	-0.023	23.232	0.009	0.009	0.000	0.000	0.000	0.000
126	A	120	HIS	0	-0.027	-0.017	25.343	0.036	0.036	0.000	0.000	0.000	0.000
127	A	121	ALA	0	-0.022	0.002	22.677	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	122	ARG	1	0.886	0.949	24.395	0.528	0.528	0.000	0.000	0.000	0.000
129	A	123	HIS	0	0.018	0.019	24.515	0.044	0.044	0.000	0.000	0.000	0.000
130	A	124	ARG	1	0.729	0.875	24.425	0.341	0.341	0.000	0.000	0.000	0.000
131	A	125	ILE	0	0.021	0.000	23.743	0.039	0.039	0.000	0.000	0.000	0.000
132	A	126	VAL	0	-0.014	0.002	25.829	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	127	GLY	0	0.088	0.026	28.348	0.005	0.005	0.000	0.000	0.000	0.000
134	A	128	GLU	-1	-0.889	-0.953	29.253	-0.262	-0.262	0.000	0.000	0.000	0.000
135	A	129	THR	0	-0.098	-0.112	28.192	0.012	0.012	0.000	0.000	0.000	0.000
136	A	130	SER	0	-0.047	-0.019	27.754	0.004	0.004	0.000	0.000	0.000	0.000
137	A	131	GLN	0	-0.063	-0.050	29.827	0.041	0.041	0.000	0.000	0.000	0.000
138	A	132	ILE	0	0.042	0.022	29.221	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	133	SER	0	-0.007	-0.012	31.522	0.019	0.019	0.000	0.000	0.000	0.000
140	A	134	MET	0	0.010	0.028	30.695	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	135	PRO	0	0.016	0.004	32.624	0.016	0.016	0.000	0.000	0.000	0.000
142	A	136	GLU	-1	-0.808	-0.906	31.896	-0.268	-0.268	0.000	0.000	0.000	0.000
143	A	137	CYS	0	0.034	0.034	35.521	0.011	0.011	0.000	0.000	0.000	0.000
144	A	138	ALA	0	-0.040	-0.018	38.013	0.013	0.013	0.000	0.000	0.000	0.000
145	A	139	ILE	0	-0.032	-0.035	34.395	0.010	0.010	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.014	0.000	37.583	0.002	0.002	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.068	-0.032	32.855	0.004	0.004	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.005	0.016	35.863	0.005	0.005	0.000	0.000	0.000	0.000
149	A	143	PRO	0	0.000	-0.021	34.042	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	144	ASP	-1	-0.753	-0.857	30.458	-0.320	-0.320	0.000	0.000	0.000	0.000
151	A	145	VAL	0	0.000	0.026	26.581	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	146	GLY	0	0.006	-0.004	28.263	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	147	GLY	0	-0.001	-0.025	30.776	0.005	0.005	0.000	0.000	0.000	0.000
154	A	148	THR	0	-0.045	-0.068	32.394	0.017	0.017	0.000	0.000	0.000	0.000
155	A	149	HIS	0	0.004	-0.001	32.012	0.022	0.022	0.000	0.000	0.000	0.000
156	A	150	LEU	0	-0.062	-0.021	29.765	0.010	0.010	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.012	-0.008	34.415	0.013	0.013	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.017	-0.010	37.350	0.013	0.013	0.000	0.000	0.000	0.000
159	A	153	ARG	1	0.890	0.951	34.835	0.292	0.292	0.000	0.000	0.000	0.000
160	A	154	ALA	0	-0.003	0.029	38.348	0.001	0.001	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.017	0.000	39.698	0.009	0.009	0.000	0.000	0.000	0.000
162	A	156	GLY	0	0.008	0.004	43.098	0.003	0.003	0.000	0.000	0.000	0.000
163	A	157	ARG	1	0.903	0.940	45.177	0.144	0.144	0.000	0.000	0.000	0.000
164	A	158	ILE	0	0.045	0.019	40.311	0.000	0.000	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.058	0.034	39.758	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	160	VAL	0	-0.005	-0.004	40.727	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	161	TRP	0	0.007	0.017	41.084	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	162	LEU	0	-0.005	-0.008	37.049	0.002	0.002	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.010	0.014	38.408	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	164	LEU	0	-0.028	-0.020	39.468	0.001	0.001	0.000	0.000	0.000	0.000
171	A	165	THR	0	-0.076	-0.070	41.874	0.005	0.005	0.000	0.000	0.000	0.000
172	A	166	GLY	0	-0.008	0.007	37.707	0.004	0.004	0.000	0.000	0.000	0.000
173	A	167	ALA	0	-0.078	-0.022	37.653	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	168	ARG	1	0.894	0.949	35.324	0.181	0.181	0.000	0.000	0.000	0.000
175	A	169	MET	0	-0.007	0.015	33.789	0.017	0.017	0.000	0.000	0.000	0.000
176	A	170	GLY	0	0.047	0.034	33.923	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	171	PRO	0	0.054	0.024	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	172	GLY	0	0.065	0.020	33.511	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.809	-0.916	36.857	-0.196	-0.196	0.000	0.000	0.000	0.000
180	A	174	ALA	0	-0.022	-0.009	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	175	ILE	0	-0.032	-0.004	31.867	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	176	PHE	0	-0.009	-0.002	34.837	0.003	0.003	0.000	0.000	0.000	0.000
183	A	177	ALA	0	-0.013	-0.026	36.691	0.005	0.005	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.014	0.023	34.870	0.000	0.000	0.000	0.000	0.000	0.000
185	A	179	PHE	0	-0.027	-0.045	31.061	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	180	ALA	0	0.004	-0.006	29.396	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	181	ASP	-1	-0.804	-0.886	29.111	-0.366	-0.366	0.000	0.000	0.000	0.000
188	A	182	ARG	1	0.908	0.956	29.266	0.354	0.354	0.000	0.000	0.000	0.000
189	A	183	PHE	0	0.027	0.007	30.000	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	184	VAL	0	-0.021	-0.013	26.984	0.006	0.006	0.000	0.000	0.000	0.000
191	A	185	PRO	0	0.047	0.038	28.619	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.747	-0.836	25.715	-0.360	-0.360	0.000	0.000	0.000	0.000
193	A	187	ALA	0	-0.087	-0.038	24.748	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	188	ASP	-1	-0.870	-0.939	25.417	-0.298	-0.298	0.000	0.000	0.000	0.000
195	A	189	TRP	0	-0.062	-0.036	21.698	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.040	-0.023	19.108	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.861	-0.929	19.528	-0.412	-0.412	0.000	0.000	0.000	0.000
198	A	192	LEU	0	-0.031	-0.008	21.430	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	193	ILE	0	0.022	0.003	16.188	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	194	ALA	0	0.004	0.014	17.043	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	195	ALA	0	-0.026	-0.021	18.101	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	196	LEU	0	0.005	0.001	19.297	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	197	GLU	-1	-0.864	-0.940	13.662	-1.229	-1.229	0.000	0.000	0.000	0.000
204	A	198	GLY	0	-0.112	-0.063	16.731	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	199	GLY	0	-0.010	-0.019	19.010	0.045	0.045	0.000	0.000	0.000	0.000
206	A	200	ASP	-1	-0.926	-0.939	20.771	-0.372	-0.372	0.000	0.000	0.000	0.000
207	A	201	LEU	0	0.005	-0.027	22.671	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	202	ALA	0	-0.051	-0.004	24.900	0.016	0.016	0.000	0.000	0.000	0.000
209	A	203	LEU	0	-0.008	-0.011	24.784	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	204	PRO	0	-0.001	0.002	27.590	0.024	0.024	0.000	0.000	0.000	0.000
211	A	205	ASP	-1	-0.946	-0.979	30.622	-0.276	-0.276	0.000	0.000	0.000	0.000
212	A	206	HIS	0	0.009	-0.003	30.886	0.026	0.026	0.000	0.000	0.000	0.000
213	A	207	ALA	0	-0.034	-0.009	35.203	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	208	ALA	0	0.003	0.003	35.405	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	209	PRO	0	-0.011	-0.009	35.611	0.012	0.012	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.957	-0.967	38.684	-0.163	-0.163	0.000	0.000	0.000	0.000
217	A	211	GLY	0	-0.002	-0.002	40.393	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	212	ARG	1	0.862	0.911	39.863	0.184	0.184	0.000	0.000	0.000	0.000
219	A	213	LEU	0	-0.030	-0.018	39.583	0.007	0.007	0.000	0.000	0.000	0.000
220	A	214	PRO	0	0.017	0.019	42.521	0.005	0.005	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.002	-0.008	45.499	0.006	0.006	0.000	0.000	0.000	0.000
222	A	216	LEU	0	-0.035	-0.019	44.795	0.006	0.006	0.000	0.000	0.000	0.000
223	A	217	GLN	0	-0.001	0.003	45.719	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.866	-0.923	47.754	-0.127	-0.127	0.000	0.000	0.000	0.000
225	A	219	GLU	-1	-0.820	-0.891	51.221	-0.107	-0.107	0.000	0.000	0.000	0.000
226	A	220	ILE	0	-0.027	-0.007	44.573	0.001	0.001	0.000	0.000	0.000	0.000
227	A	221	ASP	-1	-0.791	-0.899	47.907	-0.154	-0.154	0.000	0.000	0.000	0.000
228	A	222	ARG	1	0.733	0.847	50.235	0.109	0.109	0.000	0.000	0.000	0.000
229	A	223	LEU	0	-0.035	-0.045	50.816	0.003	0.003	0.000	0.000	0.000	0.000
230	A	224	PHE	0	0.017	0.002	47.365	0.002	0.002	0.000	0.000	0.000	0.000
231	A	225	ALA	0	-0.017	0.010	49.310	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	226	GLY	0	0.012	0.013	51.934	0.004	0.004	0.000	0.000	0.000	0.000
233	A	227	THR	0	0.028	0.016	50.995	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	228	LEU	0	0.053	0.007	47.149	0.002	0.002	0.000	0.000	0.000	0.000
235	A	229	ALA	0	-0.007	0.005	51.419	0.003	0.003	0.000	0.000	0.000	0.000
236	A	230	GLU	-1	-0.909	-0.957	54.404	-0.104	-0.104	0.000	0.000	0.000	0.000
237	A	231	ILE	0	-0.041	-0.015	49.147	0.002	0.002	0.000	0.000	0.000	0.000
238	A	232	PRO	0	0.019	0.011	51.733	0.000	0.000	0.000	0.000	0.000	0.000
239	A	233	ALA	0	0.070	0.037	53.632	0.002	0.002	0.000	0.000	0.000	0.000
240	A	234	ARG	1	0.815	0.906	53.540	0.115	0.115	0.000	0.000	0.000	0.000
241	A	235	LEU	0	-0.033	-0.019	49.808	0.001	0.001	0.000	0.000	0.000	0.000
242	A	236	GLU	-1	-0.892	-0.951	54.228	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	237	ALA	0	-0.069	-0.015	56.848	0.003	0.003	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.057	-0.026	54.895	0.002	0.002	0.000	0.000	0.000	0.000
245	A	239	ASP	-1	-0.921	-0.956	55.614	-0.088	-0.088	0.000	0.000	0.000	0.000
246	A	240	THR	0	-0.010	-0.018	53.263	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	241	PRO	0	0.035	0.006	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	242	LEU	0	0.044	0.035	46.686	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	243	ALA	0	0.038	0.020	48.664	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.027	0.017	50.955	0.000	0.000	0.000	0.000	0.000	0.000
251	A	245	GLU	-1	-1.007	-1.021	45.735	-0.133	-0.133	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.007	0.001	46.211	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	247	LEU	0	0.048	0.034	47.286	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	248	LYS	1	0.911	0.962	44.633	0.124	0.124	0.000	0.000	0.000	0.000
255	A	249	ALA	0	0.007	-0.006	43.400	0.001	0.001	0.000	0.000	0.000	0.000
256	A	250	LEU	0	0.017	0.015	45.040	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	251	ARG	1	0.794	0.891	47.073	0.099	0.099	0.000	0.000	0.000	0.000
258	A	252	ARG	1	0.871	0.934	44.226	0.110	0.110	0.000	0.000	0.000	0.000
259	A	253	SER	0	0.012	0.028	42.519	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	254	SER	0	-0.043	-0.034	42.020	0.004	0.004	0.000	0.000	0.000	0.000
261	A	255	PRO	0	0.027	0.015	43.977	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	256	LEU	0	0.046	0.028	43.858	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	257	ALA	0	0.003	0.008	40.290	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	258	LEU	0	-0.004	0.008	42.054	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	259	ALA	0	0.023	-0.005	44.034	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	260	ALA	0	-0.020	-0.012	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	261	THR	0	0.019	-0.010	39.376	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	262	LEU	0	-0.008	0.003	41.441	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	263	GLU	-1	-0.847	-0.906	44.464	-0.150	-0.150	0.000	0.000	0.000	0.000
270	A	264	ILE	0	-0.031	-0.027	38.152	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	265	LEU	0	-0.027	-0.017	39.004	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	266	GLN	0	-0.054	-0.027	42.006	0.001	0.001	0.000	0.000	0.000	0.000
273	A	267	ARG	1	0.772	0.879	42.960	0.165	0.165	0.000	0.000	0.000	0.000
274	A	268	LEU	0	-0.041	-0.001	37.690	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	269	GLY	0	0.015	0.018	41.564	0.001	0.001	0.000	0.000	0.000	0.000
276	A	270	PRO	0	0.015	-0.010	40.661	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	271	SER	0	-0.022	-0.015	39.992	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	272	ALA	0	-0.001	0.023	38.641	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	273	GLY	0	0.023	0.008	35.283	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	274	ILE	0	0.053	0.012	28.375	0.011	0.011	0.000	0.000	0.000	0.000
281	A	275	ARG	1	0.819	0.889	28.383	0.371	0.371	0.000	0.000	0.000	0.000
282	A	276	GLU	-1	-0.924	-0.961	33.062	-0.213	-0.213	0.000	0.000	0.000	0.000
283	A	277	ALA	0	0.011	0.020	33.920	0.010	0.010	0.000	0.000	0.000	0.000
284	A	278	LEU	0	-0.016	-0.008	28.775	0.007	0.007	0.000	0.000	0.000	0.000
285	A	279	ASP	-1	-0.892	-0.943	32.669	-0.222	-0.222	0.000	0.000	0.000	0.000
286	A	280	LEU	0	0.010	-0.011	35.247	0.014	0.014	0.000	0.000	0.000	0.000
287	A	281	GLU	-1	-0.726	-0.838	32.181	-0.299	-0.299	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.072	-0.021	30.911	0.016	0.016	0.000	0.000	0.000	0.000
289	A	283	ARG	1	0.777	0.886	34.463	0.208	0.208	0.000	0.000	0.000	0.000
290	A	284	PHE	0	0.034	0.015	37.233	0.012	0.012	0.000	0.000	0.000	0.000
291	A	285	THR	0	-0.009	-0.023	32.657	0.015	0.015	0.000	0.000	0.000	0.000
292	A	286	TYR	0	-0.022	-0.012	34.126	0.013	0.013	0.000	0.000	0.000	0.000
293	A	287	ARG	1	0.846	0.912	35.652	0.175	0.175	0.000	0.000	0.000	0.000
294	A	288	ALA	0	0.017	0.023	36.341	0.012	0.012	0.000	0.000	0.000	0.000
295	A	289	GLN	0	-0.040	-0.033	33.288	0.015	0.015	0.000	0.000	0.000	0.000
296	A	290	GLY	0	0.074	0.045	37.864	0.009	0.009	0.000	0.000	0.000	0.000
297	A	291	GLN	0	-0.123	-0.070	41.128	0.007	0.007	0.000	0.000	0.000	0.000
298	A	292	ALA	0	0.026	0.015	40.387	0.003	0.003	0.000	0.000	0.000	0.000
299	A	293	ASP	-1	-0.765	-0.859	41.660	-0.124	-0.124	0.000	0.000	0.000	0.000
300	A	294	PHE	0	0.011	0.010	31.697	0.004	0.004	0.000	0.000	0.000	0.000
301	A	295	LEU	0	0.028	0.012	35.612	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	296	GLU	-1	-0.726	-0.837	37.930	-0.103	-0.103	0.000	0.000	0.000	0.000
303	A	297	GLY	0	0.021	-0.001	38.682	0.003	0.003	0.000	0.000	0.000	0.000
304	A	298	ILE	0	-0.005	-0.008	32.531	0.000	0.000	0.000	0.000	0.000	0.000
305	A	299	ARG	1	0.735	0.854	35.908	0.100	0.100	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.045	0.036	38.131	0.005	0.005	0.000	0.000	0.000	0.000
307	A	301	ALA	0	-0.045	-0.024	36.070	0.005	0.005	0.000	0.000	0.000	0.000
308	A	302	ILE	0	-0.056	-0.030	31.043	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	303	ILE	0	-0.069	-0.031	32.770	0.003	0.003	0.000	0.000	0.000	0.000
310	A	304	ASP	-1	-0.832	-0.924	35.403	-0.082	-0.082	0.000	0.000	0.000	0.000
311	A	305	LYS	1	0.782	0.908	33.491	0.125	0.125	0.000	0.000	0.000	0.000
312	A	306	ASP	-1	-0.737	-0.860	38.813	-0.091	-0.091	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.843	0.930	40.233	0.121	0.121	0.000	0.000	0.000	0.000
314	A	308	SER	0	-0.076	-0.049	42.417	0.002	0.002	0.000	0.000	0.000	0.000
315	A	309	PRO	0	-0.016	0.010	42.286	0.003	0.003	0.000	0.000	0.000	0.000
316	A	310	ARG	1	0.910	0.936	44.226	0.083	0.083	0.000	0.000	0.000	0.000
317	A	311	TRP	0	-0.025	-0.016	40.594	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	312	ARG	1	0.877	0.944	43.965	0.126	0.126	0.000	0.000	0.000	0.000
319	A	313	HIS	0	-0.044	-0.012	48.203	0.002	0.002	0.000	0.000	0.000	0.000
320	A	314	GLY	0	-0.011	-0.013	49.862	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	315	ASP	-1	-0.892	-0.953	51.279	-0.092	-0.092	0.000	0.000	0.000	0.000
322	A	316	PRO	0	-0.011	-0.024	49.083	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	317	GLU	-1	-0.866	-0.939	50.662	-0.102	-0.102	0.000	0.000	0.000	0.000
324	A	318	ALA	0	-0.018	0.013	53.550	0.002	0.002	0.000	0.000	0.000	0.000
325	A	319	VAL	0	-0.064	-0.024	48.525	0.001	0.001	0.000	0.000	0.000	0.000
326	A	320	ARG	1	0.923	0.972	51.675	0.098	0.098	0.000	0.000	0.000	0.000
327	A	321	PRO	0	0.078	0.028	51.298	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	322	GLU	-1	-0.865	-0.943	50.688	-0.105	-0.105	0.000	0.000	0.000	0.000
329	A	323	GLU	-1	-0.914	-0.961	47.966	-0.117	-0.117	0.000	0.000	0.000	0.000
330	A	324	VAL	0	0.047	0.024	45.537	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	325	ALA	0	-0.012	-0.011	45.982	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	326	SER	0	-0.074	-0.049	46.693	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	327	LEU	0	-0.001	-0.002	41.681	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	328	LEU	0	-0.005	0.015	40.828	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	329	ALA	0	0.023	0.027	43.060	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	330	PRO	0	-0.015	-0.020	41.789	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	331	LEU	0	0.056	0.039	36.683	0.007	0.007	0.000	0.000	0.000	0.000
338	A	332	GLY	0	-0.048	-0.016	40.562	0.005	0.005	0.000	0.000	0.000	0.000
339	A	333	PRO	0	-0.003	-0.004	39.458	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	334	GLN	0	0.017	0.011	36.274	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	335	ALA	0	-0.027	-0.013	35.405	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	336	LEU	0	0.029	0.031	29.570	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	337	THR	0	-0.004	-0.002	31.355	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	338	PHE	0	0.019	0.007	27.722	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)