FMO DATABASE

FMODB ID: ZNYRN

Calculation Name: 2IP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWH2

Base Structure: X-ray

Registration Date: 2023-09-26

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4614481.746103
FMO2-HF: Nuclear repulsion	4487049.100405
FMO2-HF: Total energy	-127432.645698
FMO2-MP2: Total energy	-127799.507744

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: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.
-18.322	-13.179	1.876	-2.816	-4.202	0.025

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 : 0.073 / q_NPA : 0.031

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	7	ALA	0	-0.009	0.005	2.268	-10.475	-7.170	1.784	-2.133	-2.956	0.023
4	A	8	ALA	0	0.038	0.017	3.000	-4.586	-3.351	0.092	-0.482	-0.844	0.002
5	A	9	ALA	0	0.016	0.006	3.814	-0.632	-0.162	0.001	-0.195	-0.276	0.000
6	A	10	ARG	1	0.982	0.989	5.259	-2.696	-2.563	-0.001	-0.006	-0.126	0.000
7	A	11	ASN	0	0.003	0.004	7.862	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.019	0.018	7.706	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.034	0.007	9.126	0.017	0.017	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.011	0.028	11.302	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.010	0.006	12.891	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	16	VAL	0	-0.017	-0.007	12.807	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.049	-0.042	15.012	0.018	0.018	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.018	0.012	17.147	0.019	0.019	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.847	-0.918	19.116	0.032	0.032	0.000	0.000	0.000	0.000
16	A	20	TRP	0	0.057	0.011	17.504	0.012	0.012	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.874	0.955	18.802	-0.311	-0.311	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.012	0.000	23.033	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.780	0.891	25.143	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.045	-0.022	25.259	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.040	0.025	27.026	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	26	TYR	0	-0.062	-0.031	29.441	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.014	-0.008	30.834	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.029	0.003	31.899	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.023	-0.012	33.262	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.860	0.915	35.308	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.049	-0.022	35.079	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.033	0.027	38.253	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.002	-0.009	34.286	0.001	0.001	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.067	0.034	36.783	0.002	0.002	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.798	-0.880	38.483	0.077	0.077	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.029	0.000	40.649	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.034	0.032	36.849	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.865	-0.908	41.109	0.092	0.092	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.131	-0.080	43.210	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.007	0.005	44.570	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.077	-0.032	42.881	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.821	-0.905	40.497	0.090	0.090	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.063	0.039	39.560	0.005	0.005	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.769	-0.854	35.769	0.108	0.108	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.910	-0.978	38.531	0.079	0.079	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.043	-0.030	41.779	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.041	0.012	37.658	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.040	-0.015	39.300	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.025	-0.021	40.662	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.023	-0.002	43.202	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.041	-0.014	38.817	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.019	0.014	41.436	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.059	-0.042	36.440	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.832	-0.927	36.332	0.065	0.065	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.072	0.038	37.094	0.004	0.004	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.869	-0.923	31.803	0.089	0.089	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.879	0.921	32.306	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.004	0.019	32.324	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	HIS	0	0.021	0.015	30.907	0.020	0.020	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.780	0.870	26.753	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.012	0.006	28.100	0.012	0.012	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.030	0.022	29.190	0.011	0.011	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.907	0.952	26.425	-0.153	-0.153	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.049	-0.020	23.321	0.022	0.022	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.016	-0.008	25.296	0.018	0.018	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.004	0.005	27.535	0.011	0.011	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.056	-0.019	22.891	0.016	0.016	0.000	0.000	0.000	0.000
64	A	68	PHE	0	-0.065	-0.046	19.262	0.045	0.045	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.918	-0.951	24.120	0.289	0.289	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.011	-0.005	26.251	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	71	PHE	0	-0.001	-0.005	29.371	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.025	-0.025	30.455	0.024	0.024	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.037	0.028	32.654	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.912	-0.974	33.176	0.145	0.145	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.014	-0.019	35.021	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.877	0.947	37.543	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.926	-0.969	38.526	0.109	0.109	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.014	0.028	39.155	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	TYR	0	-0.139	-0.108	33.234	0.012	0.012	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.026	-0.001	36.119	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	81	ASN	0	0.009	-0.010	35.546	0.012	0.012	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.002	0.006	31.462	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.008	-0.018	33.005	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.015	0.005	28.822	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.003	-0.014	32.111	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.005	-0.004	34.362	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.021	0.002	33.219	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.023	-0.019	32.130	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.836	0.908	36.354	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.901	-0.936	40.122	0.055	0.055	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.019	-0.018	41.978	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.831	-0.918	43.218	0.053	0.053	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.027	0.000	42.559	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.052	-0.014	38.729	0.005	0.005	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.002	-0.022	32.337	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.845	0.931	35.809	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.833	-0.935	36.796	0.053	0.053	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.024	0.001	32.160	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.025	-0.015	31.528	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.029	-0.017	33.051	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.056	0.017	35.031	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	102	TYR	0	-0.022	-0.032	30.363	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.011	0.010	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.821	-0.880	31.675	0.036	0.036	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.705	-0.806	33.501	0.021	0.021	0.000	0.000	0.000	0.000
102	A	106	PHE	0	0.020	0.003	31.103	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	107	HIS	0	0.033	0.037	25.815	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.013	0.003	29.351	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.014	-0.004	31.176	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	110	TRP	0	-0.014	-0.029	23.402	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.062	-0.022	26.260	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.017	0.006	26.680	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.047	0.007	24.690	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	114	CYS	0	-0.062	-0.033	23.522	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.896	-0.949	25.148	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.032	0.031	28.672	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.043	-0.029	23.949	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.068	-0.024	25.477	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.057	-0.036	28.652	0.002	0.002	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.039	-0.011	31.510	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.006	-0.010	33.177	0.006	0.006	0.000	0.000	0.000	0.000
118	A	122	PRO	0	0.001	0.007	32.764	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.085	0.023	30.802	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.019	-0.020	31.721	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.935	-0.971	34.666	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.041	-0.017	31.733	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.063	-0.021	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.066	-0.038	34.787	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.020	0.008	38.357	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.812	-0.880	39.942	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.735	-0.840	39.990	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	PHE	0	0.028	0.016	37.923	0.003	0.003	0.000	0.000	0.000	0.000
129	A	133	TYR	0	0.017	-0.010	39.936	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.055	-0.053	43.251	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	TYR	0	-0.064	-0.044	40.843	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.008	-0.006	40.851	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.897	0.952	44.443	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.773	0.851	45.126	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	139	CYS	0	-0.062	-0.019	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.045	0.010	46.516	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.828	-0.892	45.325	0.030	0.030	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.041	0.032	42.190	0.003	0.003	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.041	0.022	42.954	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.821	0.888	44.846	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.810	0.860	39.232	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.035	0.025	37.467	0.004	0.004	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.013	-0.018	40.908	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.006	-0.010	42.601	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.017	-0.001	37.307	0.004	0.004	0.000	0.000	0.000	0.000
146	A	150	MET	0	-0.035	-0.025	37.903	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.825	0.915	39.828	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.036	0.035	36.106	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.020	-0.032	37.061	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.053	-0.047	38.464	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.028	-0.012	36.292	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.012	0.007	37.679	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.012	-0.014	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	158	HIS	0	0.027	0.002	42.878	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.860	-0.918	39.662	0.080	0.080	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.025	0.024	42.959	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.037	-0.026	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.832	0.915	42.671	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.027	0.001	41.122	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.022	-0.005	45.749	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.773	-0.845	48.923	0.040	0.040	0.000	0.000	0.000	0.000
162	A	166	PHE	0	0.083	0.023	49.075	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.838	0.897	54.353	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.022	-0.013	57.436	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.806	0.921	55.854	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.034	-0.040	58.504	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	PHE	0	-0.006	-0.018	53.223	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	VAL	0	0.001	-0.006	53.850	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.813	-0.877	49.218	0.034	0.034	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.026	-0.018	49.448	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.043	0.021	48.582	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.005	0.007	48.039	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.047	0.014	48.534	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.029	-0.020	46.803	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.055	0.001	49.175	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.769	-0.886	45.510	0.045	0.045	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.023	0.008	45.446	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.025	-0.036	47.489	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.793	0.903	49.434	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.030	0.012	46.906	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.003	0.003	48.682	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.015	-0.013	50.777	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	GLN	0	-0.077	-0.042	50.612	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.048	-0.009	49.384	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.878	-0.951	51.480	0.042	0.042	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.016	0.007	54.488	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.094	-0.051	57.737	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.006	0.015	55.973	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.807	0.879	57.911	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.035	0.021	56.552	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.076	-0.034	56.811	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	MET	0	-0.039	0.023	51.498	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.001	-0.001	53.971	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.792	-0.889	51.060	0.020	0.020	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.862	0.905	52.077	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.912	-0.969	55.578	0.011	0.011	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.046	-0.020	57.509	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.027	-0.025	52.696	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.023	-0.020	54.072	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	GLY	0	-0.027	0.001	56.127	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.025	0.012	49.887	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.070	0.037	53.087	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.880	0.936	54.141	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.913	-0.945	54.913	0.028	0.028	0.000	0.000	0.000	0.000
205	A	209	ASN	0	0.000	-0.008	49.761	0.002	0.002	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.011	-0.005	52.279	0.002	0.002	0.000	0.000	0.000	0.000
207	A	211	SER	0	-0.005	-0.003	55.796	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.009	-0.019	58.306	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.003	0.004	54.614	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.039	-0.012	58.543	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.028	-0.013	61.296	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.009	0.007	62.628	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.896	-0.933	63.750	0.023	0.023	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.918	0.961	59.173	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.018	0.016	56.151	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.012	0.001	59.149	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	-0.007	-0.009	56.195	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.017	-0.004	58.387	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.012	-0.006	57.928	0.001	0.001	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.050	0.015	57.751	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.809	-0.900	54.441	0.009	0.009	0.000	0.000	0.000	0.000
222	A	226	MET	0	0.089	0.061	48.413	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.002	0.010	50.264	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.110	-0.050	54.209	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.934	-0.961	57.831	0.011	0.011	0.000	0.000	0.000	0.000
226	A	230	VAL	0	0.007	-0.002	54.453	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.023	0.012	56.937	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	SER	0	0.020	0.026	58.686	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.074	-0.041	61.196	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.047	0.044	57.622	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.812	-0.889	56.558	0.026	0.026	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.033	-0.022	50.594	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	TYR	0	-0.043	-0.037	51.801	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.028	-0.018	48.099	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.049	0.008	45.844	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.012	-0.012	43.551	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.910	0.948	38.110	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.006	0.028	41.529	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	ILE	0	-0.007	-0.009	41.420	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.030	-0.029	39.038	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	ASP	-1	-0.960	-0.969	39.641	0.008	0.008	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.036	-0.004	42.045	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.778	-0.896	43.192	0.001	0.001	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.769	-0.885	43.427	0.007	0.007	0.000	0.000	0.000	0.000
245	A	249	ALA	0	-0.026	-0.005	46.146	0.001	0.001	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.002	-0.005	47.778	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	SER	0	0.010	-0.009	45.339	0.002	0.002	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.008	-0.005	47.703	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.834	0.917	50.162	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	254	LEU	0	0.021	0.023	47.908	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.028	0.010	46.528	0.001	0.001	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.020	0.006	51.032	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	ASN	0	-0.065	-0.047	54.464	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.028	-0.023	52.607	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	ARG	1	0.768	0.873	53.817	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.836	-0.907	55.524	0.013	0.013	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.009	0.022	57.773	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	MET	0	-0.069	-0.013	53.972	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.019	0.007	58.081	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.014	-0.019	58.998	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.917	-0.952	56.139	0.029	0.029	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.004	0.030	55.622	0.002	0.002	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.733	0.827	50.450	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.013	0.009	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	269	VAL	0	-0.007	-0.013	45.029	0.002	0.002	0.000	0.000	0.000	0.000
266	A	270	VAL	0	0.032	0.029	41.368	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.030	-0.014	40.249	0.004	0.004	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.796	-0.904	37.698	0.025	0.025	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.846	0.942	31.854	-0.063	-0.063	0.000	0.000	0.000	0.000
270	A	274	THR	0	0.003	0.019	33.844	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.033	0.023	27.955	0.009	0.009	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.041	0.010	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.031	0.008	28.089	0.002	0.002	0.000	0.000	0.000	0.000
274	A	278	SER	0	-0.046	-0.007	27.365	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.908	-0.961	22.192	0.084	0.084	0.000	0.000	0.000	0.000
276	A	280	PRO	0	-0.041	-0.001	23.361	0.012	0.012	0.000	0.000	0.000	0.000
277	A	281	SER	0	0.016	-0.011	23.209	0.010	0.010	0.000	0.000	0.000	0.000
278	A	282	PRO	0	-0.001	-0.026	19.767	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	283	MET	0	0.003	0.007	21.979	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	284	SER	0	0.010	0.006	24.816	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	285	VAL	0	0.034	0.010	22.703	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.023	0.000	22.636	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	287	TRP	0	-0.004	-0.024	24.999	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	288	ASP	-1	-0.838	-0.909	28.140	0.006	0.006	0.000	0.000	0.000	0.000
285	A	289	VAL	0	0.023	0.007	24.380	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	290	HIS	0	0.001	0.012	27.506	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.025	-0.002	29.068	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	292	PHE	0	-0.004	0.007	29.087	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.031	0.001	26.465	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.035	-0.012	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	295	CYS	0	-0.066	-0.046	34.070	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.025	0.034	34.294	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.056	0.031	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.849	0.909	33.186	0.003	0.003	0.000	0.000	0.000	0.000
295	A	299	HIS	0	-0.050	-0.034	30.953	0.008	0.008	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.865	0.949	33.294	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	301	THR	0	-0.012	-0.050	31.362	0.007	0.007	0.000	0.000	0.000	0.000
298	A	302	THR	0	-0.049	-0.055	33.555	0.000	0.000	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.952	-0.971	34.355	0.016	0.016	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.779	-0.864	35.060	0.006	0.006	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.005	0.002	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	306	VAL	0	-0.012	-0.004	39.479	0.000	0.000	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.847	-0.902	40.846	0.005	0.005	0.000	0.000	0.000	0.000
304	A	308	LEU	0	-0.029	-0.008	42.310	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.006	-0.012	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.019	0.017	45.435	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	ARG	1	0.719	0.833	42.879	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.039	0.018	48.231	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	313	GLY	0	-0.056	-0.012	50.073	0.000	0.000	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.032	-0.032	48.592	0.001	0.001	0.000	0.000	0.000	0.000
311	A	315	ALA	0	-0.006	0.002	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	316	VAL	0	-0.002	-0.015	42.237	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.830	-0.894	45.696	0.040	0.040	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.821	0.878	43.071	-0.048	-0.048	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.004	0.011	37.231	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	320	VAL	0	-0.039	-0.016	38.298	0.003	0.003	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.784	-0.852	32.506	0.082	0.082	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.020	-0.012	35.407	0.003	0.003	0.000	0.000	0.000	0.000
319	A	323	PRO	0	0.001	-0.012	33.933	0.005	0.005	0.000	0.000	0.000	0.000
320	A	324	MET	0	-0.024	-0.003	31.463	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.797	-0.881	27.693	0.113	0.113	0.000	0.000	0.000	0.000
322	A	326	THR	0	-0.021	-0.004	31.307	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.769	0.845	30.717	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	328	MET	0	-0.009	-0.001	36.829	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	329	ILE	0	-0.003	-0.005	38.205	0.002	0.002	0.000	0.000	0.000	0.000
326	A	330	VAL	0	-0.008	0.005	41.938	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.027	0.003	45.488	0.000	0.000	0.000	0.000	0.000	0.000
328	A	332	ALA	0	0.035	0.023	47.848	0.000	0.000	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.887	0.937	51.461	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	334	ALA	0	-0.035	-0.002	51.735	0.000	0.000	0.000	0.000	0.000	0.000

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