FMO DATABASE

FMODB ID: RY518

Calculation Name: 2NN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3B2

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	340
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4652256.85296
FMO2-HF: Nuclear repulsion	4519481.345328
FMO2-HF: Total energy	-132775.507631
FMO2-MP2: Total energy	-133156.159362

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: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.
-18.469	-17.233	16.043	-8.597	-8.683	-0.058

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 : 0.000 / q_NPA : -0.009

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	GLU	-1	-0.853	-0.937	3.827	-1.334	0.214	-0.009	-0.515	-1.024	0.003
4	A	4	THR	0	-0.057	-0.036	6.023	0.170	0.170	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.018	0.007	8.729	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	-0.021	11.736	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.016	0.008	15.070	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.091	0.042	18.505	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	CYS	0	0.031	0.006	21.263	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.806	-0.870	18.423	0.520	0.520	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.973	0.999	16.157	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	12	ARG	1	1.017	0.998	21.427	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.037	-0.036	24.822	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.010	0.018	20.726	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.057	0.013	23.946	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.853	0.949	26.699	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	-0.022	27.765	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.031	0.017	26.220	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.855	-0.912	29.653	0.141	0.141	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.879	-0.920	32.152	0.151	0.151	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.832	0.917	32.685	-0.184	-0.184	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.780	0.881	31.879	-0.179	-0.179	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.736	0.863	25.011	-0.342	-0.342	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.062	0.036	24.100	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.957	-0.959	23.807	0.407	0.407	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.013	-0.036	25.768	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.769	0.880	24.412	-0.393	-0.393	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.040	-0.032	30.641	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.005	-0.028	30.850	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.016	-0.010	30.880	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.806	-0.886	30.609	0.224	0.224	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.036	-0.034	26.825	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.798	0.902	19.508	-0.595	-0.595	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.028	-0.033	26.559	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.039	0.005	25.951	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.826	0.913	25.276	-0.405	-0.405	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.034	-0.002	26.164	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.075	-0.019	25.696	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.017	0.003	27.234	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.023	-0.007	27.829	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.046	-0.042	28.445	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.927	-0.933	29.019	0.189	0.189	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.029	-0.009	31.137	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.052	0.029	31.148	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.057	0.021	26.411	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.013	0.010	26.216	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.019	-0.009	21.364	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.043	0.035	22.623	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.807	-0.891	21.636	0.549	0.549	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.018	0.029	21.565	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.052	-0.009	22.642	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.887	0.934	17.630	-0.668	-0.668	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.015	0.026	16.735	0.099	0.099	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.750	0.862	16.583	-0.721	-0.721	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.012	0.003	17.277	0.071	0.071	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.001	-0.007	19.399	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.057	0.028	21.005	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.011	-0.009	24.262	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.030	0.012	25.953	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.028	-0.013	28.847	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.015	0.015	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.917	-0.935	31.769	0.076	0.076	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.069	0.047	35.705	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.012	0.001	34.484	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.000	-0.016	37.966	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.028	-0.003	39.226	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.929	0.954	34.228	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.019	-0.008	39.646	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.006	-0.021	41.183	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.904	0.972	40.620	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.006	0.042	43.425	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.000	-0.061	44.554	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.791	-0.863	41.585	0.054	0.054	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.037	-0.016	39.582	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.072	-0.042	33.456	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.056	0.033	31.274	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.062	-0.050	24.460	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.048	0.037	22.889	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.064	-0.043	19.113	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.017	0.002	17.890	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.846	-0.933	13.369	0.735	0.735	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.060	-0.047	11.891	0.078	0.078	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.033	0.012	10.834	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.024	-0.002	3.587	-2.071	-1.272	0.021	-0.227	-0.593	-0.001
85	A	85	MET	0	-0.090	-0.056	6.988	0.655	0.655	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.008	0.022	8.422	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.033	-0.023	7.736	-0.180	-0.180	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.016	-0.001	3.809	-0.051	0.412	0.006	-0.094	-0.375	0.000
89	A	89	ALA	0	0.035	0.006	2.899	-0.192	1.661	0.332	-0.914	-1.272	-0.005
90	A	90	PHE	0	-0.085	-0.045	4.709	-1.641	-1.497	-0.001	-0.010	-0.133	0.000
91	A	91	GLU	-1	-0.716	-0.827	1.965	-11.487	-15.569	15.677	-6.648	-4.946	-0.056
92	A	92	PRO	0	-0.026	-0.017	5.004	-0.088	-0.061	-0.001	-0.012	-0.014	0.000
93	A	93	GLY	0	0.007	0.004	8.505	-0.323	-0.323	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.859	0.899	3.234	-0.396	0.088	0.018	-0.177	-0.326	0.001
95	A	95	GLN	0	0.013	0.012	7.761	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.184	0.070	10.896	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.813	-0.928	14.187	0.139	0.139	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.251	-0.084	13.021	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.063	0.005	13.822	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.040	0.020	16.209	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.897	0.947	18.649	-0.304	-0.304	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.026	-0.022	17.031	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.063	0.057	19.114	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.919	0.942	20.919	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.075	-0.056	23.134	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.023	0.002	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.726	-0.852	24.925	0.117	0.117	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.788	0.901	26.626	-0.165	-0.165	0.000	0.000	0.000	0.000
109	A	109	CYS	0	0.010	-0.043	28.583	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.071	0.051	27.377	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.823	0.901	29.011	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.133	-0.065	33.020	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	-0.064	34.646	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.908	0.956	35.947	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	115	CYM	-1	-0.854	-0.851	35.033	0.141	0.141	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.059	-0.025	34.324	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.755	-0.843	37.718	0.076	0.076	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.015	-0.010	37.897	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.949	-0.985	40.513	0.058	0.058	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.060	-0.033	42.807	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.059	-0.009	37.582	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.094	-0.049	41.703	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.050	0.051	43.450	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.009	0.004	45.617	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.076	0.017	45.619	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.043	-0.021	45.443	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.922	-0.937	45.446	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.847	0.916	42.205	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.029	0.032	39.016	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.034	-0.011	37.369	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.093	-0.069	30.600	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.030	0.019	31.789	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.806	0.870	22.175	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.013	0.006	26.675	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.767	-0.854	21.550	0.211	0.211	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.026	-0.013	20.458	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.053	0.036	16.548	0.039	0.039	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.033	0.004	13.057	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.006	-0.003	13.525	0.134	0.134	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.019	0.004	12.461	0.243	0.243	0.000	0.000	0.000	0.000
141	A	141	HIS	1	0.920	0.947	11.316	-1.388	-1.388	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.814	-0.918	13.039	0.974	0.974	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.039	-0.006	15.768	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.064	-0.041	17.760	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.006	-0.010	16.235	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.014	-0.004	19.285	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.652	-0.786	21.850	0.321	0.321	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.074	0.043	21.036	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.081	-0.031	20.590	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.038	-0.009	22.208	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.015	-0.006	25.826	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.011	-0.002	23.121	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.057	0.028	25.156	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.039	0.038	26.972	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.005	-0.027	28.280	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.041	-0.028	27.176	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.047	-0.041	29.345	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.075	-0.026	31.857	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.062	-0.032	31.669	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.045	-0.001	32.174	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.826	0.895	33.883	-0.143	-0.143	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.907	0.949	37.068	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.003	0.036	37.806	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.801	-0.941	40.919	0.067	0.067	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.096	-0.021	44.431	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.015	-0.009	47.706	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.003	0.022	46.665	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.037	-0.011	50.126	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.002	-0.004	53.233	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.928	-0.965	51.494	0.026	0.026	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.939	-0.954	50.194	0.026	0.026	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.004	-0.024	44.302	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.043	-0.028	46.688	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.007	-0.005	41.621	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.004	0.010	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.105	0.046	39.999	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.075	-0.056	42.980	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLH	0	0.046	0.011	46.006	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.849	-0.936	41.076	0.078	0.078	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.754	0.891	41.062	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.908	-0.952	44.449	0.083	0.083	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.078	-0.006	44.575	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.055	-0.004	39.563	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.068	-0.021	39.846	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.027	-0.025	35.160	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.007	-0.009	39.310	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.026	-0.012	35.878	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.033	-0.016	38.478	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.001	-0.008	38.315	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.051	-0.034	34.812	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.015	0.009	32.055	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.033	-0.016	28.289	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.044	-0.028	26.088	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.023	0.019	27.970	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.039	-0.039	24.850	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.037	-0.035	26.807	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.025	0.007	24.418	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.028	-0.013	25.950	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.054	-0.010	24.031	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.030	0.013	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.019	0.021	29.109	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.014	0.003	29.757	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.167	-0.076	31.142	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.015	-0.030	30.769	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.048	-0.016	30.119	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.042	-0.016	25.919	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.015	0.005	27.714	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.716	-0.835	23.615	0.456	0.456	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.005	0.005	21.430	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.082	0.011	18.447	0.014	0.014	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.741	-0.823	12.961	1.181	1.181	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.821	0.873	14.861	-0.787	-0.787	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.749	-0.844	17.952	0.362	0.362	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.891	-0.945	16.711	0.650	0.650	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.723	0.857	11.554	-1.180	-1.180	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.049	-0.019	17.565	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.036	0.009	20.703	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.806	-0.888	21.522	0.203	0.203	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.014	-0.003	22.946	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.060	-0.022	22.234	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.050	-0.022	25.069	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.011	0.013	24.908	0.017	0.017	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.035	-0.034	28.076	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.059	0.037	30.428	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.064	-0.016	32.498	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.096	0.071	35.358	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	LYS	1	1.006	1.003	37.228	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	228	HIS	0	-0.081	-0.018	39.464	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.867	0.933	40.413	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.790	-0.906	40.059	0.124	0.124	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.086	-0.071	35.260	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	CYM	-1	-0.697	-0.733	33.879	0.149	0.149	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.122	-0.123	30.237	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.015	0.003	31.012	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.025	0.000	23.897	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.019	0.018	28.022	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.034	-0.039	22.801	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.066	0.013	22.422	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.008	-0.001	23.281	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.058	0.047	26.502	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.050	-0.010	29.304	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.008	29.945	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.080	0.035	34.007	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.967	0.981	37.760	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.826	-0.898	39.356	0.098	0.098	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.103	0.063	33.930	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	-0.022	35.188	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.002	-0.013	36.424	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.829	0.916	37.951	-0.114	-0.114	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.008	0.033	33.470	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.110	0.037	35.279	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.970	0.972	36.546	-0.118	-0.118	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.048	-0.051	34.374	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.006	0.027	33.173	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.043	0.004	34.356	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.118	-0.070	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.847	0.919	31.907	-0.225	-0.225	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.039	0.014	32.906	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.014	0.009	34.441	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.802	-0.888	34.524	0.218	0.218	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.003	-0.010	29.706	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.020	-0.025	33.321	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.923	-0.961	35.309	0.163	0.163	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.054	-0.005	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.049	0.043	31.757	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.053	0.027	33.932	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.977	0.997	36.727	-0.191	-0.191	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.075	-0.065	33.530	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.024	0.010	34.084	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.898	-0.940	36.035	0.130	0.130	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.082	-0.050	36.504	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.817	-0.902	33.899	0.187	0.187	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.069	0.035	36.550	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.786	0.883	39.569	-0.148	-0.148	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.051	0.026	36.626	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.798	0.912	32.757	-0.185	-0.185	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.930	0.970	39.816	-0.117	-0.117	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.920	-0.950	42.393	0.122	0.122	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.031	-0.013	41.858	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.033	0.036	39.220	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.824	0.883	32.743	-0.185	-0.185	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.015	0.008	32.988	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.039	0.020	29.315	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.041	0.030	21.111	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.072	0.005	24.604	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.836	-0.940	26.097	0.237	0.237	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.047	-0.010	27.819	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.023	0.000	21.834	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.045	0.028	25.004	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.053	-0.015	26.696	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.061	-0.027	25.893	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.991	0.987	26.617	-0.198	-0.198	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.041	0.020	23.632	0.017	0.017	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.021	-0.009	19.568	0.009	0.009	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.026	0.029	20.912	0.028	0.028	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.033	-0.026	23.408	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.873	0.937	25.806	-0.217	-0.217	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.047	-0.017	28.487	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.838	-0.915	30.852	0.123	0.123	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.858	0.917	32.572	-0.119	-0.119	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.032	0.017	34.673	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.022	0.030	35.687	0.002	0.002	0.000	0.000	0.000	0.000
303	A	412	ABA	0	0.078	0.024	43.352	0.000	0.000	0.000	0.000	0.000	0.000
304	A	413	ABA	0	0.029	0.010	42.257	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	414	ABA	0	0.002	-0.002	37.690	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	415	ABA	0	0.005	0.013	38.519	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	416	ABA	0	-0.001	-0.012	41.094	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	417	ABA	0	0.012	-0.003	40.924	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	418	ABA	0	0.009	0.014	37.155	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	419	ABA	0	0.030	0.011	39.789	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	420	ABA	0	0.015	0.013	41.141	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	421	ABA	0	0.003	-0.004	37.046	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	422	ABA	0	0.004	0.002	39.386	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	423	ABA	0	0.006	0.005	41.651	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	424	ABA	0	0.001	0.003	39.413	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	425	ABA	0	0.004	0.004	38.644	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	426	ABA	0	0.018	0.016	40.476	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	427	ABA	0	0.004	-0.002	43.993	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	428	ABA	0	-0.001	-0.003	38.964	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	429	ABA	0	0.006	-0.004	41.187	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	430	ABA	0	-0.006	-0.005	43.248	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	431	ABA	0	-0.017	-0.005	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	432	ABA	0	-0.018	-0.017	40.395	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	433	ABA	0	0.006	0.003	43.682	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	434	ABA	0	0.001	0.011	46.852	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	435	ABA	0	0.019	0.006	42.487	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	436	ABA	0	0.003	0.002	43.282	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	437	ABA	0	0.005	0.009	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	438	ABA	0	-0.017	-0.008	47.333	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	439	ABA	0	-0.003	-0.001	43.002	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	440	ABA	0	0.008	-0.001	46.122	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	441	ABA	0	-0.014	-0.008	48.689	0.000	0.000	0.000	0.000	0.000	0.000
333	A	442	ABA	0	0.002	0.001	46.258	0.000	0.000	0.000	0.000	0.000	0.000
334	A	443	ABA	0	-0.022	-0.010	45.490	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	444	ABA	0	-0.018	-0.018	48.207	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	445	ABA	0	-0.015	0.005	51.559	0.001	0.001	0.000	0.000	0.000	0.000
337	A	446	ABA	0	-0.022	-0.024	46.777	0.000	0.000	0.000	0.000	0.000	0.000
338	A	447	ABA	0	-0.006	0.003	49.815	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	448	ABA	0	-0.066	-0.009	50.798	0.001	0.001	0.000	0.000	0.000	0.000
340	A	449	ABA	0	-0.043	-0.020	49.850	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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