FMO DATABASE

FMODB ID: 1NM2Z

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5210188.043779
FMO2-HF: Nuclear repulsion	5080839.569604
FMO2-HF: Total energy	-129348.474176
FMO2-MP2: Total energy	-129726.724577

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.
-7.119	-0.124	4.468	-3.679	-7.784	-0.017

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 : -0.004 / q_NPA : -0.003

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	0.024	0.016	2.486	-2.981	0.411	0.860	-1.754	-2.498	-0.002
4	A	-2	PHE	0	-0.016	-0.021	2.486	-3.260	-0.374	3.599	-1.738	-4.747	-0.015
5	A	-1	GLN	0	0.032	0.022	3.288	1.713	2.430	0.009	-0.187	-0.539	0.000
6	A	0	SER	0	-0.054	-0.031	6.476	0.709	0.709	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.044	-0.024	8.383	0.456	0.456	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.023	0.023	8.782	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.812	-0.912	10.947	-0.835	-0.835	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.037	-0.023	11.442	0.176	0.176	0.000	0.000	0.000	0.000
11	A	5	LEU	0	0.004	0.014	6.758	-0.573	-0.573	0.000	0.000	0.000	0.000
12	A	6	ILE	0	0.009	0.001	7.439	0.526	0.526	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.821	0.891	5.131	0.228	0.228	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.822	0.899	6.444	1.664	1.664	0.000	0.000	0.000	0.000
15	A	9	VAL	0	-0.028	-0.018	7.966	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	10	ARG	1	0.807	0.910	10.679	0.290	0.290	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.838	0.920	13.538	0.388	0.388	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.033	0.031	13.933	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	13	GLY	0	-0.014	-0.002	11.453	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.696	0.795	10.088	1.090	1.090	0.000	0.000	0.000	0.000
21	A	15	ILE	0	0.043	0.016	10.109	-0.437	-0.437	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.013	-0.018	11.878	0.117	0.117	0.000	0.000	0.000	0.000
23	A	17	LEU	0	-0.034	-0.005	12.916	-0.215	-0.215	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.019	0.010	12.381	0.047	0.047	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.802	0.887	14.588	0.714	0.714	0.000	0.000	0.000	0.000
26	A	20	PRO	0	0.030	0.010	17.418	0.085	0.085	0.000	0.000	0.000	0.000
27	A	21	ALA	0	-0.054	-0.035	20.051	0.054	0.054	0.000	0.000	0.000	0.000
28	A	22	ALA	0	0.011	0.012	21.521	0.042	0.042	0.000	0.000	0.000	0.000
29	A	23	LEU	0	-0.058	-0.036	23.150	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	24	ASN	0	-0.008	-0.017	18.685	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	25	ALA	0	0.014	0.023	20.701	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	26	LEU	0	0.038	0.004	19.239	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	27	THR	0	0.065	0.019	17.982	0.046	0.046	0.000	0.000	0.000	0.000
34	A	28	CYS	0	-0.013	-0.019	19.526	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	29	ALA	0	-0.008	0.012	15.379	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.004	0.039	14.872	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	31	VAL	0	0.042	0.025	15.863	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	32	GLN	0	0.003	-0.003	16.725	0.032	0.032	0.000	0.000	0.000	0.000
39	A	33	GLU	-1	-0.940	-0.971	11.683	-1.710	-1.710	0.000	0.000	0.000	0.000
40	A	34	ILE	0	0.018	0.005	13.036	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.816	-0.872	14.825	-0.743	-0.743	0.000	0.000	0.000	0.000
42	A	36	ALA	0	-0.018	-0.018	13.654	0.056	0.056	0.000	0.000	0.000	0.000
43	A	37	ALA	0	-0.013	-0.001	11.149	0.013	0.013	0.000	0.000	0.000	0.000
44	A	38	LEU	0	0.032	0.017	12.411	0.084	0.084	0.000	0.000	0.000	0.000
45	A	39	ARG	1	0.934	0.955	15.645	0.788	0.788	0.000	0.000	0.000	0.000
46	A	40	GLY	0	-0.013	-0.003	13.667	0.092	0.092	0.000	0.000	0.000	0.000
47	A	41	TRP	0	0.029	-0.007	9.160	0.174	0.174	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.031	0.011	14.869	0.100	0.100	0.000	0.000	0.000	0.000
49	A	43	GLY	0	-0.012	-0.009	17.726	0.066	0.066	0.000	0.000	0.000	0.000
50	A	44	ASP	-1	-0.801	-0.900	12.227	-0.929	-0.929	0.000	0.000	0.000	0.000
51	A	45	PRO	0	-0.010	-0.017	15.737	0.012	0.012	0.000	0.000	0.000	0.000
52	A	46	GLU	-1	-0.941	-0.947	12.458	-0.528	-0.528	0.000	0.000	0.000	0.000
53	A	47	VAL	0	-0.054	-0.010	12.961	0.000	0.000	0.000	0.000	0.000	0.000
54	A	48	GLU	-1	-0.802	-0.889	15.555	-0.289	-0.289	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.043	-0.020	17.520	0.033	0.033	0.000	0.000	0.000	0.000
56	A	50	VAL	0	-0.013	-0.010	14.803	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	51	VAL	0	0.009	0.005	15.386	0.094	0.094	0.000	0.000	0.000	0.000
58	A	52	ILE	0	0.004	0.003	15.094	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	53	ASP	-1	-0.706	-0.800	15.130	-0.794	-0.794	0.000	0.000	0.000	0.000
60	A	54	ALA	0	-0.006	0.000	16.780	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.879	-0.935	13.281	-0.843	-0.843	0.000	0.000	0.000	0.000
62	A	56	GLY	0	-0.001	0.002	17.897	0.023	0.023	0.000	0.000	0.000	0.000
63	A	57	PRO	0	0.023	0.006	21.316	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	58	ARG	1	0.863	0.934	24.790	0.253	0.253	0.000	0.000	0.000	0.000
65	A	59	ALA	0	0.006	-0.013	24.436	0.026	0.026	0.000	0.000	0.000	0.000
66	A	60	PHE	0	0.015	0.057	19.771	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	61	CYS	0	-0.025	-0.013	21.129	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	62	ALA	0	0.004	-0.005	23.284	0.033	0.033	0.000	0.000	0.000	0.000
69	A	63	GLY	0	0.021	0.018	25.168	0.037	0.037	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.048	0.028	24.137	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	65	ASP	-1	-0.848	-0.908	22.952	-0.439	-0.439	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.004	-0.018	25.118	0.010	0.010	0.000	0.000	0.000	0.000
73	A	67	ALA	0	0.023	0.004	28.107	0.026	0.026	0.000	0.000	0.000	0.000
74	A	68	GLU	-1	-0.921	-0.969	23.649	-0.521	-0.521	0.000	0.000	0.000	0.000
75	A	69	LEU	0	-0.015	0.000	27.522	0.011	0.011	0.000	0.000	0.000	0.000
76	A	70	HIS	0	-0.013	0.004	30.196	0.017	0.017	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.028	0.013	32.167	0.016	0.016	0.000	0.000	0.000	0.000
78	A	72	ARG	1	0.798	0.892	26.299	0.385	0.385	0.000	0.000	0.000	0.000
79	A	73	GLY	0	0.121	0.057	31.993	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.031	-0.020	34.825	0.014	0.014	0.000	0.000	0.000	0.000
81	A	75	ALA	0	-0.062	-0.022	35.715	0.012	0.012	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.010	0.007	37.754	0.005	0.005	0.000	0.000	0.000	0.000
83	A	77	ASP	-1	-0.865	-0.924	31.434	-0.310	-0.310	0.000	0.000	0.000	0.000
84	A	78	HIS	0	-0.001	-0.015	33.287	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.024	0.023	32.204	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	80	PHE	0	-0.009	-0.003	24.514	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.079	0.024	28.079	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	82	GLN	0	-0.043	-0.022	29.554	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.844	-0.912	26.909	-0.386	-0.386	0.000	0.000	0.000	0.000
90	A	84	PHE	0	-0.012	0.005	22.637	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	85	TRP	0	0.036	0.013	25.216	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	86	ARG	1	0.787	0.893	27.443	0.340	0.340	0.000	0.000	0.000	0.000
93	A	87	VAL	0	-0.060	-0.029	20.904	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	88	GLU	-1	-0.841	-0.948	23.042	-0.545	-0.545	0.000	0.000	0.000	0.000
95	A	89	TYR	0	-0.006	-0.039	24.076	0.002	0.002	0.000	0.000	0.000	0.000
96	A	90	ARG	1	0.827	0.910	24.076	0.467	0.467	0.000	0.000	0.000	0.000
97	A	91	MET	0	0.022	0.036	19.177	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	92	ASN	0	-0.001	-0.012	21.932	0.017	0.017	0.000	0.000	0.000	0.000
99	A	93	ASP	-1	-0.789	-0.865	24.686	-0.400	-0.400	0.000	0.000	0.000	0.000
100	A	94	ARG	1	0.753	0.847	18.977	0.718	0.718	0.000	0.000	0.000	0.000
101	A	95	ILE	0	-0.021	-0.014	20.037	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	96	ALA	0	0.024	0.016	22.421	0.020	0.020	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.054	-0.019	25.608	0.031	0.031	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.028	0.001	17.365	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	99	PRO	0	-0.005	0.002	22.055	0.034	0.034	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.789	0.906	17.682	0.662	0.662	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.002	-0.013	21.755	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	102	ILE	0	-0.005	0.011	19.024	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.007	0.001	19.959	0.055	0.055	0.000	0.000	0.000	0.000
110	A	104	SER	0	-0.002	-0.006	19.835	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	105	LEU	0	0.003	0.008	19.845	0.050	0.050	0.000	0.000	0.000	0.000
112	A	106	MET	0	-0.006	0.016	21.836	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	107	GLN	0	0.041	0.032	20.629	0.036	0.036	0.000	0.000	0.000	0.000
114	A	108	GLY	0	0.000	-0.002	25.696	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	109	PHE	0	-0.046	-0.040	27.996	0.011	0.011	0.000	0.000	0.000	0.000
116	A	110	THR	0	0.033	0.021	25.804	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.027	-0.018	27.461	0.038	0.038	0.000	0.000	0.000	0.000
118	A	112	GLY	0	0.106	0.062	27.540	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	113	GLY	0	0.030	0.003	25.060	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	114	GLY	0	0.017	0.001	23.597	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	115	VAL	0	0.012	-0.020	24.672	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	116	GLY	0	0.027	0.016	25.644	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	117	LEU	0	-0.039	-0.016	18.038	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	118	GLY	0	0.006	-0.008	21.701	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	119	CYS	0	-0.048	-0.024	23.411	0.016	0.016	0.000	0.000	0.000	0.000
126	A	120	HIS	0	-0.023	-0.012	25.264	0.042	0.042	0.000	0.000	0.000	0.000
127	A	121	ALA	0	-0.017	-0.002	22.564	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	122	ARG	1	0.826	0.900	24.060	0.414	0.414	0.000	0.000	0.000	0.000
129	A	123	HIS	0	0.018	0.019	24.675	0.038	0.038	0.000	0.000	0.000	0.000
130	A	124	ARG	1	0.716	0.830	24.524	0.279	0.279	0.000	0.000	0.000	0.000
131	A	125	ILE	0	0.036	0.018	24.092	0.033	0.033	0.000	0.000	0.000	0.000
132	A	126	VAL	0	-0.016	-0.006	26.165	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	127	GLY	0	0.087	0.026	28.652	0.015	0.015	0.000	0.000	0.000	0.000
134	A	128	GLU	-1	-0.860	-0.943	29.811	-0.161	-0.161	0.000	0.000	0.000	0.000
135	A	129	THR	0	-0.091	-0.067	28.237	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	130	SER	0	-0.040	-0.034	27.880	0.000	0.000	0.000	0.000	0.000	0.000
137	A	131	GLN	0	-0.073	-0.029	30.075	0.030	0.030	0.000	0.000	0.000	0.000
138	A	132	ILE	0	0.030	0.016	29.321	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	133	SER	0	-0.032	-0.019	31.999	0.016	0.016	0.000	0.000	0.000	0.000
140	A	134	MET	0	0.013	0.022	31.189	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	135	PRO	0	0.038	0.016	33.121	0.015	0.015	0.000	0.000	0.000	0.000
142	A	136	GLU	-1	-0.827	-0.920	32.067	-0.288	-0.288	0.000	0.000	0.000	0.000
143	A	137	CYS	0	0.036	0.039	35.594	0.008	0.008	0.000	0.000	0.000	0.000
144	A	138	ALA	0	-0.029	-0.018	38.266	0.011	0.011	0.000	0.000	0.000	0.000
145	A	139	ILE	0	-0.042	-0.025	34.133	0.006	0.006	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.026	0.005	37.476	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.084	-0.040	32.763	0.002	0.002	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.019	0.007	35.920	0.007	0.007	0.000	0.000	0.000	0.000
149	A	143	PRO	0	-0.009	-0.025	34.399	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	144	ASP	-1	-0.773	-0.867	30.792	-0.353	-0.353	0.000	0.000	0.000	0.000
151	A	145	VAL	0	-0.027	0.012	26.746	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	146	GLY	0	0.037	0.010	28.309	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	147	GLY	0	-0.006	-0.018	30.852	0.011	0.011	0.000	0.000	0.000	0.000
154	A	148	THR	0	-0.032	-0.067	32.781	0.020	0.020	0.000	0.000	0.000	0.000
155	A	149	HIS	0	0.001	0.001	31.719	0.025	0.025	0.000	0.000	0.000	0.000
156	A	150	LEU	0	-0.030	-0.005	29.864	0.012	0.012	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.013	-0.007	34.465	0.016	0.016	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.018	-0.012	37.552	0.013	0.013	0.000	0.000	0.000	0.000
159	A	153	ARG	1	0.870	0.940	35.506	0.252	0.252	0.000	0.000	0.000	0.000
160	A	154	ALA	0	0.008	0.031	38.209	0.004	0.004	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.011	-0.002	39.656	0.006	0.006	0.000	0.000	0.000	0.000
162	A	156	GLY	0	0.012	0.011	43.148	0.002	0.002	0.000	0.000	0.000	0.000
163	A	157	ARG	1	0.902	0.954	45.581	0.135	0.135	0.000	0.000	0.000	0.000
164	A	158	ILE	0	0.031	0.017	40.424	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.048	0.031	39.904	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	160	VAL	0	-0.033	-0.021	40.837	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	161	TRP	0	0.019	0.007	41.359	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	162	LEU	0	0.012	0.016	37.315	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.012	0.005	38.710	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	164	LEU	0	-0.040	-0.021	39.739	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	165	THR	0	-0.050	-0.060	41.419	0.006	0.006	0.000	0.000	0.000	0.000
172	A	166	GLY	0	0.005	0.011	37.653	0.001	0.001	0.000	0.000	0.000	0.000
173	A	167	ALA	0	-0.072	-0.021	37.721	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	168	ARG	1	0.876	0.926	35.291	0.172	0.172	0.000	0.000	0.000	0.000
175	A	169	MET	0	0.019	0.025	34.274	0.018	0.018	0.000	0.000	0.000	0.000
176	A	170	GLY	0	0.047	0.024	34.693	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	171	PRO	0	0.053	0.019	32.571	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	172	GLY	0	0.058	0.029	34.021	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.827	-0.916	37.234	-0.160	-0.160	0.000	0.000	0.000	0.000
180	A	174	ALA	0	0.002	-0.001	32.391	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	175	ILE	0	-0.021	-0.001	32.594	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	176	PHE	0	-0.015	-0.005	35.231	0.000	0.000	0.000	0.000	0.000	0.000
183	A	177	ALA	0	-0.010	-0.021	36.534	0.004	0.004	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.024	0.021	34.983	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	179	PHE	0	-0.010	-0.025	31.366	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	180	ALA	0	-0.017	-0.013	29.749	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	181	ASP	-1	-0.792	-0.865	29.052	-0.285	-0.285	0.000	0.000	0.000	0.000
188	A	182	ARG	1	0.789	0.872	29.479	0.211	0.211	0.000	0.000	0.000	0.000
189	A	183	PHE	0	0.010	0.012	30.072	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	184	VAL	0	-0.019	-0.018	27.224	0.008	0.008	0.000	0.000	0.000	0.000
191	A	185	PRO	0	0.037	0.039	28.940	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.798	-0.895	25.958	-0.241	-0.241	0.000	0.000	0.000	0.000
193	A	187	ALA	0	-0.072	-0.033	25.151	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	188	ASP	-1	-0.814	-0.907	25.566	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	189	TRP	0	-0.055	-0.040	22.040	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.015	-0.005	19.425	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.873	-0.933	19.550	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	192	LEU	0	-0.002	0.001	21.797	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	193	ILE	0	-0.007	-0.002	16.415	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	194	ALA	0	-0.007	0.004	17.244	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	195	ALA	0	0.025	0.011	18.305	0.020	0.020	0.000	0.000	0.000	0.000
202	A	196	LEU	0	0.028	0.020	19.424	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	197	GLU	-1	-0.851	-0.936	13.612	-0.624	-0.624	0.000	0.000	0.000	0.000
204	A	198	GLY	0	-0.061	-0.039	16.391	0.010	0.010	0.000	0.000	0.000	0.000
205	A	199	GLY	0	0.002	-0.006	18.984	0.032	0.032	0.000	0.000	0.000	0.000
206	A	200	ASP	-1	-0.926	-0.952	20.660	-0.172	-0.172	0.000	0.000	0.000	0.000
207	A	201	LEU	0	-0.015	-0.024	22.615	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	202	ALA	0	-0.047	-0.007	24.917	0.000	0.000	0.000	0.000	0.000	0.000
209	A	203	LEU	0	0.002	-0.007	24.774	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	204	PRO	0	-0.003	0.011	27.760	0.016	0.016	0.000	0.000	0.000	0.000
211	A	205	ASP	-1	-0.857	-0.917	30.753	-0.172	-0.172	0.000	0.000	0.000	0.000
212	A	206	HIS	0	-0.046	-0.022	30.800	0.020	0.020	0.000	0.000	0.000	0.000
213	A	207	ALA	0	-0.020	-0.015	35.015	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	208	ALA	0	0.018	0.003	35.604	0.000	0.000	0.000	0.000	0.000	0.000
215	A	209	PRO	0	-0.029	-0.013	35.596	0.009	0.009	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.948	-0.970	38.509	-0.120	-0.120	0.000	0.000	0.000	0.000
217	A	211	GLY	0	-0.004	-0.002	40.508	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	212	ARG	1	0.786	0.869	40.579	0.158	0.158	0.000	0.000	0.000	0.000
219	A	213	LEU	0	-0.022	-0.015	39.577	0.005	0.005	0.000	0.000	0.000	0.000
220	A	214	PRO	0	-0.003	0.003	42.571	0.004	0.004	0.000	0.000	0.000	0.000
221	A	215	VAL	0	-0.015	-0.003	45.604	0.005	0.005	0.000	0.000	0.000	0.000
222	A	216	LEU	0	-0.036	-0.024	45.600	0.004	0.004	0.000	0.000	0.000	0.000
223	A	217	GLN	0	-0.025	-0.020	45.587	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	218	ASP	-1	-0.864	-0.931	48.148	-0.105	-0.105	0.000	0.000	0.000	0.000
225	A	219	GLU	-1	-0.806	-0.878	51.186	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	220	ILE	0	-0.014	-0.005	44.759	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	221	ASP	-1	-0.793	-0.902	48.133	-0.136	-0.136	0.000	0.000	0.000	0.000
228	A	222	ARG	1	0.761	0.843	50.454	0.099	0.099	0.000	0.000	0.000	0.000
229	A	223	LEU	0	-0.053	-0.035	50.808	0.001	0.001	0.000	0.000	0.000	0.000
230	A	224	PHE	0	0.030	-0.005	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	225	ALA	0	0.010	0.016	49.337	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	226	GLY	0	-0.039	-0.009	51.968	0.002	0.002	0.000	0.000	0.000	0.000
233	A	227	THR	0	0.008	-0.027	51.034	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	228	LEU	0	0.036	0.006	47.227	0.003	0.003	0.000	0.000	0.000	0.000
235	A	229	ALA	0	0.011	0.015	51.681	0.002	0.002	0.000	0.000	0.000	0.000
236	A	230	GLU	-1	-0.844	-0.897	54.591	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	231	ILE	0	-0.027	-0.007	49.272	0.002	0.002	0.000	0.000	0.000	0.000
238	A	232	PRO	0	0.018	0.014	51.705	0.001	0.001	0.000	0.000	0.000	0.000
239	A	233	ALA	0	0.047	0.023	53.597	0.003	0.003	0.000	0.000	0.000	0.000
240	A	234	ARG	1	0.779	0.885	53.634	0.114	0.114	0.000	0.000	0.000	0.000
241	A	235	LEU	0	-0.013	0.006	50.181	0.002	0.002	0.000	0.000	0.000	0.000
242	A	236	GLU	-1	-0.841	-0.923	54.464	-0.097	-0.097	0.000	0.000	0.000	0.000
243	A	237	ALA	0	-0.073	-0.019	57.106	0.004	0.004	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.080	-0.040	54.814	0.003	0.003	0.000	0.000	0.000	0.000
245	A	239	ASP	-1	-0.918	-0.948	55.845	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	240	THR	0	0.030	0.003	53.200	0.000	0.000	0.000	0.000	0.000	0.000
247	A	241	PRO	0	0.000	-0.009	49.923	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	242	LEU	0	0.056	0.041	46.718	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	243	ALA	0	0.041	0.020	48.700	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.020	0.011	50.953	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	245	GLU	-1	-0.931	-0.963	44.448	-0.139	-0.139	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.013	0.004	46.204	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	247	LEU	0	0.014	0.020	47.261	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	248	LYS	1	0.917	0.956	45.419	0.128	0.128	0.000	0.000	0.000	0.000
255	A	249	ALA	0	-0.010	0.000	43.445	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	250	LEU	0	0.052	0.029	45.110	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	251	ARG	1	0.707	0.823	47.321	0.110	0.110	0.000	0.000	0.000	0.000
258	A	252	ARG	1	0.842	0.909	45.056	0.128	0.128	0.000	0.000	0.000	0.000
259	A	253	SER	0	0.017	0.016	42.533	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	254	SER	0	-0.032	-0.031	42.106	0.005	0.005	0.000	0.000	0.000	0.000
261	A	255	PRO	0	0.020	0.010	44.068	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	256	LEU	0	0.031	0.022	44.394	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	257	ALA	0	-0.003	0.007	40.244	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	258	LEU	0	0.013	0.019	42.027	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	259	ALA	0	0.019	-0.004	44.038	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ALA	0	-0.016	-0.008	41.987	0.000	0.000	0.000	0.000	0.000	0.000
267	A	261	THR	0	0.018	-0.007	39.664	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	262	LEU	0	-0.010	-0.001	41.516	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	263	GLU	-1	-0.783	-0.874	44.622	-0.157	-0.157	0.000	0.000	0.000	0.000
270	A	264	ILE	0	-0.031	-0.019	38.259	0.001	0.001	0.000	0.000	0.000	0.000
271	A	265	LEU	0	-0.009	-0.008	39.083	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	266	GLN	0	-0.101	-0.060	42.189	0.007	0.007	0.000	0.000	0.000	0.000
273	A	267	ARG	1	0.767	0.869	43.145	0.177	0.177	0.000	0.000	0.000	0.000
274	A	268	LEU	0	-0.044	0.010	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	269	GLY	0	0.025	0.011	41.732	0.004	0.004	0.000	0.000	0.000	0.000
276	A	270	PRO	0	0.006	-0.019	40.727	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	271	SER	0	-0.040	-0.018	40.170	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	272	ALA	0	-0.006	0.026	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	273	GLY	0	0.015	-0.004	35.034	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	274	ILE	0	-0.002	-0.013	28.237	0.005	0.005	0.000	0.000	0.000	0.000
281	A	275	ARG	1	0.804	0.857	28.034	0.369	0.369	0.000	0.000	0.000	0.000
282	A	276	GLU	-1	-0.872	-0.921	32.937	-0.226	-0.226	0.000	0.000	0.000	0.000
283	A	277	ALA	0	0.010	0.012	34.002	0.006	0.006	0.000	0.000	0.000	0.000
284	A	278	LEU	0	0.021	0.022	28.726	0.002	0.002	0.000	0.000	0.000	0.000
285	A	279	ASP	-1	-0.828	-0.913	32.730	-0.257	-0.257	0.000	0.000	0.000	0.000
286	A	280	LEU	0	-0.039	-0.025	35.279	0.010	0.010	0.000	0.000	0.000	0.000
287	A	281	GLU	-1	-0.707	-0.830	32.467	-0.309	-0.309	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.086	-0.042	31.133	0.012	0.012	0.000	0.000	0.000	0.000
289	A	283	ARG	1	0.747	0.855	34.625	0.227	0.227	0.000	0.000	0.000	0.000
290	A	284	PHE	0	0.058	0.038	37.529	0.010	0.010	0.000	0.000	0.000	0.000
291	A	285	THR	0	-0.008	-0.027	32.655	0.010	0.010	0.000	0.000	0.000	0.000
292	A	286	TYR	0	-0.019	-0.008	34.047	0.007	0.007	0.000	0.000	0.000	0.000
293	A	287	ARG	1	0.824	0.901	35.573	0.210	0.210	0.000	0.000	0.000	0.000
294	A	288	ALA	0	-0.012	-0.003	36.755	0.011	0.011	0.000	0.000	0.000	0.000
295	A	289	GLN	0	-0.028	-0.015	33.586	0.008	0.008	0.000	0.000	0.000	0.000
296	A	290	GLY	0	0.085	0.054	38.020	0.009	0.009	0.000	0.000	0.000	0.000
297	A	291	GLN	0	-0.103	-0.064	41.362	0.007	0.007	0.000	0.000	0.000	0.000
298	A	292	ALA	0	0.024	0.016	40.659	0.007	0.007	0.000	0.000	0.000	0.000
299	A	293	ASP	-1	-0.747	-0.843	41.949	-0.166	-0.166	0.000	0.000	0.000	0.000
300	A	294	PHE	0	0.021	0.015	31.881	0.002	0.002	0.000	0.000	0.000	0.000
301	A	295	LEU	0	0.035	0.016	35.364	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	296	GLU	-1	-0.756	-0.832	37.942	-0.158	-0.158	0.000	0.000	0.000	0.000
303	A	297	GLY	0	0.023	0.009	38.847	0.005	0.005	0.000	0.000	0.000	0.000
304	A	298	ILE	0	0.004	0.000	32.682	0.001	0.001	0.000	0.000	0.000	0.000
305	A	299	ARG	1	0.695	0.801	35.922	0.155	0.155	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.039	0.017	38.399	0.002	0.002	0.000	0.000	0.000	0.000
307	A	301	ALA	0	-0.039	-0.017	36.813	0.007	0.007	0.000	0.000	0.000	0.000
308	A	302	ILE	0	-0.025	-0.007	31.426	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	303	ILE	0	-0.037	0.003	32.612	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	304	ASP	-1	-0.831	-0.914	35.682	-0.159	-0.159	0.000	0.000	0.000	0.000
311	A	305	LYS	1	0.747	0.867	34.187	0.209	0.209	0.000	0.000	0.000	0.000
312	A	306	ASP	-1	-0.750	-0.865	39.232	-0.142	-0.142	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.865	0.942	40.197	0.156	0.156	0.000	0.000	0.000	0.000
314	A	308	SER	0	-0.073	-0.044	42.797	0.007	0.007	0.000	0.000	0.000	0.000
315	A	309	PRO	0	0.008	0.018	42.800	0.003	0.003	0.000	0.000	0.000	0.000
316	A	310	ARG	1	0.860	0.919	44.791	0.127	0.127	0.000	0.000	0.000	0.000
317	A	311	TRP	0	-0.027	-0.021	40.904	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	312	ARG	1	0.841	0.913	43.128	0.177	0.177	0.000	0.000	0.000	0.000
319	A	313	HIS	0	-0.022	-0.008	48.350	0.003	0.003	0.000	0.000	0.000	0.000
320	A	314	GLY	0	-0.010	-0.005	50.137	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	315	ASP	-1	-0.890	-0.952	51.431	-0.112	-0.112	0.000	0.000	0.000	0.000
322	A	316	PRO	0	0.006	-0.021	48.888	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	317	GLU	-1	-0.773	-0.856	50.859	-0.115	-0.115	0.000	0.000	0.000	0.000
324	A	318	ALA	0	-0.042	-0.008	53.851	0.002	0.002	0.000	0.000	0.000	0.000
325	A	319	VAL	0	-0.071	-0.027	48.450	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	320	ARG	1	0.829	0.891	51.798	0.126	0.126	0.000	0.000	0.000	0.000
327	A	321	PRO	0	0.054	0.022	51.213	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	322	GLU	-1	-0.790	-0.894	50.734	-0.126	-0.126	0.000	0.000	0.000	0.000
329	A	323	GLU	-1	-0.883	-0.915	48.389	-0.144	-0.144	0.000	0.000	0.000	0.000
330	A	324	VAL	0	0.043	0.020	45.609	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	325	ALA	0	-0.020	-0.015	45.935	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	326	SER	0	-0.062	-0.050	46.791	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	327	LEU	0	-0.044	-0.023	42.205	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	328	LEU	0	0.026	0.025	41.055	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	329	ALA	0	0.004	0.015	43.169	0.000	0.000	0.000	0.000	0.000	0.000
336	A	330	PRO	0	0.002	-0.015	41.583	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	331	LEU	0	0.044	0.044	36.374	0.007	0.007	0.000	0.000	0.000	0.000
338	A	332	GLY	0	-0.013	0.005	40.225	0.001	0.001	0.000	0.000	0.000	0.000
339	A	333	PRO	0	-0.019	-0.029	38.971	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	334	GLN	0	-0.015	0.004	35.989	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	335	ALA	0	0.004	0.008	35.004	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	336	LEU	0	0.024	0.033	29.553	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	337	THR	0	-0.008	-0.001	31.197	0.005	0.005	0.000	0.000	0.000	0.000
344	A	338	PHE	0	0.016	0.018	27.719	-0.031	-0.031	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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