FMO DATABASE

FMODB ID: LJ4G9

Calculation Name: 2NTX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NTX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LV40

Base Structure: X-ray

Registration Date: 2023-06-20

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4491274.939123
FMO2-HF: Nuclear repulsion	4364548.555085
FMO2-HF: Total energy	-126726.384038
FMO2-MP2: Total energy	-127092.578372

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-4.231	-0.996	3.828	-3.515	-3.549	0.009

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.029

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	6	ARG	1	0.846	0.895	3.572	-4.281	-1.990	0.043	-1.029	-1.306	0.006
4	A	7	GLN	0	0.004	0.010	2.132	0.149	-0.083	3.780	-1.866	-1.682	0.002
5	A	8	GLN	0	0.024	0.002	3.768	-1.481	-0.305	0.005	-0.620	-0.561	0.001
6	A	9	ALA	0	-0.003	-0.002	5.455	0.524	0.524	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.807	-0.890	7.171	1.414	1.414	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.015	-0.001	6.868	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.781	-0.901	9.276	-0.793	-0.793	0.000	0.000	0.000	0.000
10	A	13	MET	0	-0.045	0.013	11.261	0.083	0.083	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.013	0.004	12.496	0.001	0.001	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.812	0.884	10.324	0.580	0.580	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.822	-0.884	15.111	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.768	0.850	17.112	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.047	0.008	17.397	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.010	0.012	19.312	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.870	0.909	19.949	0.125	0.125	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.001	0.005	22.627	0.006	0.006	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.041	-0.017	21.860	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.039	-0.015	23.543	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.007	0.023	26.855	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.897	-0.946	27.365	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.755	-0.825	28.390	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.019	-0.023	22.806	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.103	-0.082	26.864	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.013	0.007	27.800	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.071	-0.038	28.656	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.049	0.017	31.015	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.782	0.895	32.577	0.102	0.102	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.013	0.012	32.004	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.037	-0.010	31.604	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.038	0.008	32.092	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.075	0.014	29.105	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.027	0.006	29.979	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.051	0.025	32.115	0.006	0.006	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.022	0.023	27.919	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.011	-0.009	25.563	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.011	0.010	28.501	0.010	0.010	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.014	-0.017	30.199	0.013	0.013	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.012	-0.006	24.938	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.002	0.001	26.315	0.011	0.011	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.007	-0.001	27.926	0.008	0.008	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.031	-0.015	27.070	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.038	-0.004	22.166	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.020	0.007	25.569	0.011	0.011	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.040	0.024	28.370	0.004	0.004	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.056	-0.012	24.107	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.090	-0.052	21.872	0.007	0.007	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.007	-0.016	25.716	0.006	0.006	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.012	0.014	29.333	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.825	-0.896	30.988	0.039	0.039	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.035	-0.002	31.789	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.051	-0.075	35.163	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.839	0.917	34.457	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.031	0.028	35.258	0.005	0.005	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.007	-0.014	31.361	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.048	0.024	28.897	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.039	0.042	25.001	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	62	PRO	0	-0.014	-0.002	22.756	0.017	0.017	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.042	0.011	20.856	0.011	0.011	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.815	-0.896	17.563	0.313	0.313	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.852	0.902	17.995	-0.223	-0.223	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.003	-0.015	21.540	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.013	-0.001	17.349	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.783	0.874	17.737	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	69	TRP	0	0.025	-0.007	18.714	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	70	LYS	1	1.012	1.008	19.405	-0.397	-0.397	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.834	0.915	12.242	-0.599	-0.599	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.755	-0.849	18.109	0.101	0.101	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.031	0.026	19.821	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.881	-0.928	19.632	0.277	0.277	0.000	0.000	0.000	0.000
72	A	75	TRP	0	-0.011	-0.024	13.617	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	76	LEU	0	0.015	0.020	20.317	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.016	0.011	23.708	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.021	0.013	21.966	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.015	0.004	24.019	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.019	-0.040	26.219	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.927	-0.946	25.042	0.159	0.159	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.087	-0.044	23.685	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.062	-0.010	29.008	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.014	-0.016	32.220	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.829	-0.889	34.852	0.052	0.052	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.004	-0.023	37.280	0.005	0.005	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.024	-0.017	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.035	0.012	42.831	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.089	-0.084	43.124	0.005	0.005	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.854	-0.889	48.198	0.053	0.053	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.056	-0.030	41.788	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	102	MET	0	-0.007	-0.002	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	VAL	0	0.003	0.016	38.609	0.000	0.000	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.006	0.010	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	105	ARG	1	0.813	0.879	35.788	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	106	GLN	0	0.042	0.010	30.441	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.761	0.820	34.614	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	108	GLY	0	0.053	0.012	36.926	0.005	0.005	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.805	-0.857	37.957	0.063	0.063	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.023	-0.015	32.631	0.002	0.002	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.039	-0.007	34.440	0.008	0.008	0.000	0.000	0.000	0.000
99	A	112	MET	0	0.015	-0.007	35.097	0.006	0.006	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.004	-0.006	36.267	0.007	0.007	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.033	0.024	29.607	0.003	0.003	0.000	0.000	0.000	0.000
102	A	115	PRO	0	0.003	-0.001	31.407	0.009	0.009	0.000	0.000	0.000	0.000
103	A	116	ALA	0	-0.024	-0.001	32.450	0.006	0.006	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.013	0.000	32.538	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.881	0.925	23.452	-0.202	-0.202	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.934	0.971	30.098	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	120	LEU	0	0.002	-0.001	32.584	0.002	0.002	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.771	-0.846	27.858	0.165	0.165	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.000	-0.004	29.070	0.004	0.004	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.018	0.013	30.004	0.002	0.002	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.003	0.012	31.720	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.001	-0.012	26.351	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.899	-0.941	29.758	0.197	0.197	0.000	0.000	0.000	0.000
114	A	127	THR	0	-0.050	-0.035	31.303	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	128	LEU	0	-0.019	-0.010	30.434	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.778	-0.865	27.628	0.217	0.217	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.083	-0.055	30.086	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	PHE	0	0.010	0.014	32.251	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.796	0.893	28.176	-0.205	-0.205	0.000	0.000	0.000	0.000
120	A	133	GLY	0	-0.013	0.005	30.954	0.003	0.003	0.000	0.000	0.000	0.000
121	A	134	HIS	0	-0.012	-0.015	34.159	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	ASN	0	-0.020	-0.018	34.273	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.771	-0.820	38.214	0.067	0.067	0.000	0.000	0.000	0.000
124	A	137	PHE	0	0.005	0.002	37.616	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	138	TRP	0	-0.043	-0.017	40.045	0.003	0.003	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.053	0.022	38.318	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.031	-0.005	41.462	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.047	0.021	41.764	0.000	0.000	0.000	0.000	0.000	0.000
129	A	162	PRO	0	-0.071	-0.028	40.025	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	163	PRO	0	0.042	0.010	43.363	0.003	0.003	0.000	0.000	0.000	0.000
131	A	164	VAL	0	0.014	0.015	42.434	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.870	0.937	44.378	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.058	0.038	44.715	0.004	0.004	0.000	0.000	0.000	0.000
134	A	167	PRO	0	0.018	-0.006	45.432	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	168	PRO	0	-0.011	-0.009	48.230	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	GLY	0	0.018	0.013	51.527	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	170	GLY	0	0.014	0.008	50.190	0.000	0.000	0.000	0.000	0.000	0.000
138	A	171	LEU	0	-0.079	-0.047	44.129	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	SER	0	-0.040	-0.056	44.467	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.733	-0.864	46.621	0.064	0.064	0.000	0.000	0.000	0.000
141	A	174	PRO	0	-0.030	-0.032	43.427	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.008	-0.013	42.040	0.006	0.006	0.000	0.000	0.000	0.000
143	A	176	ARG	1	0.787	0.888	43.044	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	177	ARG	1	0.841	0.887	45.179	-0.070	-0.070	0.000	0.000	0.000	0.000
145	A	178	MET	0	-0.010	0.023	37.299	0.002	0.002	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.038	0.013	40.169	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	TYR	0	0.008	-0.003	42.067	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	PHE	0	0.003	0.011	37.641	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	GLN	0	0.007	-0.014	35.617	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	183	LYS	1	0.880	0.939	39.652	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	184	ASP	-1	-0.900	-0.918	42.237	0.080	0.080	0.000	0.000	0.000	0.000
152	A	185	SER	0	0.013	-0.003	37.961	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	VAL	0	0.008	-0.005	36.577	0.001	0.001	0.000	0.000	0.000	0.000
154	A	187	THR	0	-0.034	-0.048	39.137	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	188	GLN	0	-0.088	-0.053	40.800	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.001	-0.001	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	190	GLN	0	-0.042	-0.033	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.957	0.984	40.462	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	192	ALA	0	-0.011	-0.004	39.725	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	193	ALA	0	0.010	0.011	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	MET	0	-0.001	0.006	38.889	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	195	ALA	0	-0.045	-0.016	41.935	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	196	ILE	0	0.015	0.002	37.320	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	197	ASN	0	-0.039	-0.016	38.246	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	198	ALA	0	-0.031	-0.021	40.229	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	199	GLN	0	-0.007	0.010	42.214	0.000	0.000	0.000	0.000	0.000	0.000
167	A	200	VAL	0	0.024	0.026	38.088	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	201	LEU	0	0.019	0.002	41.069	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	202	SER	0	-0.141	-0.075	43.019	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.889	-0.944	42.744	0.039	0.039	0.000	0.000	0.000	0.000
171	A	204	MET	0	-0.081	-0.004	39.020	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.901	-0.960	43.386	0.009	0.009	0.000	0.000	0.000	0.000
173	A	206	ILE	0	-0.035	-0.036	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	207	PRO	0	0.013	0.013	44.804	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.853	-0.943	47.418	0.002	0.002	0.000	0.000	0.000	0.000
176	A	209	SER	0	-0.004	0.002	46.701	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	TYR	0	0.005	-0.003	48.622	0.000	0.000	0.000	0.000	0.000	0.000
178	A	211	ILE	0	-0.011	0.005	50.463	0.001	0.001	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.896	-0.946	53.326	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	213	SER	0	-0.139	-0.072	52.712	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	214	LEU	0	-0.046	-0.014	53.981	0.001	0.001	0.000	0.000	0.000	0.000
182	A	215	PRO	0	-0.010	-0.006	56.799	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.939	0.963	60.299	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.056	-0.029	63.051	0.000	0.000	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.137	0.078	61.742	0.000	0.000	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.848	0.909	62.825	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	220	ALA	0	-0.052	-0.032	63.512	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	SER	0	0.035	0.011	58.782	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	LEU	0	-0.026	-0.005	59.747	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	GLY	0	0.028	0.024	61.872	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	ASP	-1	-0.827	-0.934	64.783	0.006	0.006	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.046	-0.011	67.110	0.001	0.001	0.000	0.000	0.000	0.000
193	A	226	ILE	0	0.074	0.035	61.209	0.001	0.001	0.000	0.000	0.000	0.000
194	A	227	TYR	0	0.045	0.016	65.006	0.001	0.001	0.000	0.000	0.000	0.000
195	A	228	LYS	1	0.873	0.926	66.214	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	229	SER	0	0.004	-0.003	66.108	0.001	0.001	0.000	0.000	0.000	0.000
197	A	230	ILE	0	-0.005	0.003	61.203	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	THR	0	-0.107	-0.054	65.607	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	GLU	-1	-0.841	-0.881	68.493	0.012	0.012	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.955	-0.968	70.205	0.015	0.015	0.000	0.000	0.000	0.000
201	A	234	TRP	0	-0.032	-0.017	70.937	0.001	0.001	0.000	0.000	0.000	0.000
202	A	235	PHE	0	0.000	-0.018	62.116	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	ASP	-1	-0.769	-0.891	64.023	0.025	0.025	0.000	0.000	0.000	0.000
204	A	237	PRO	0	-0.010	-0.001	59.848	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	GLU	-1	-0.818	-0.889	59.396	0.028	0.028	0.000	0.000	0.000	0.000
206	A	239	GLN	0	0.007	-0.003	61.972	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	PHE	0	-0.080	-0.052	60.004	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	LEU	0	0.013	-0.009	57.277	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	242	ALA	0	0.001	0.013	61.286	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	243	MET	0	-0.076	-0.022	63.390	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	244	LEU	0	-0.040	-0.017	60.750	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.784	-0.857	60.095	0.011	0.011	0.000	0.000	0.000	0.000
213	A	246	MET	0	-0.006	0.001	55.699	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	SER	0	-0.073	-0.050	55.868	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	THR	0	0.000	-0.022	53.471	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	GLU	-1	-0.848	-0.938	46.494	0.019	0.019	0.000	0.000	0.000	0.000
217	A	250	HIS	0	0.014	-0.002	50.837	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	LYS	1	0.813	0.907	52.124	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	252	VAL	0	0.033	0.023	51.957	0.000	0.000	0.000	0.000	0.000	0.000
220	A	253	LEU	0	0.022	0.015	47.501	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.877	-0.912	51.239	0.006	0.006	0.000	0.000	0.000	0.000
222	A	255	LEU	0	0.017	0.007	54.203	0.000	0.000	0.000	0.000	0.000	0.000
223	A	256	LYS	1	0.875	0.943	46.296	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	257	ASN	0	0.044	0.021	49.871	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	ARG	1	0.830	0.913	52.774	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	259	ILE	0	-0.001	0.005	55.438	0.000	0.000	0.000	0.000	0.000	0.000
227	A	260	GLU	-1	-0.779	-0.876	49.454	0.021	0.021	0.000	0.000	0.000	0.000
228	A	261	ALA	0	0.008	0.015	53.615	0.000	0.000	0.000	0.000	0.000	0.000
229	A	262	SER	0	-0.021	-0.030	55.282	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	263	VAL	0	0.024	0.027	54.835	0.000	0.000	0.000	0.000	0.000	0.000
231	A	264	VAL	0	0.007	0.018	52.296	0.000	0.000	0.000	0.000	0.000	0.000
232	A	265	ILE	0	-0.043	-0.032	55.522	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	266	TRP	0	-0.046	-0.048	58.952	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	267	LYS	1	0.886	0.934	55.042	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	268	ARG	1	0.895	0.962	52.429	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.820	0.934	59.094	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	284	SER	0	-0.012	-0.022	70.215	0.000	0.000	0.000	0.000	0.000	0.000
238	A	285	LEU	0	0.028	0.009	65.279	0.000	0.000	0.000	0.000	0.000	0.000
239	A	286	GLU	-1	-0.876	-0.939	67.032	0.017	0.017	0.000	0.000	0.000	0.000
240	A	287	LYS	1	0.920	0.959	67.594	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	288	ARG	1	0.916	0.978	63.380	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	289	GLU	-1	-0.862	-0.934	62.120	0.019	0.019	0.000	0.000	0.000	0.000
243	A	290	LEU	0	-0.020	0.001	62.706	0.001	0.001	0.000	0.000	0.000	0.000
244	A	291	PHE	0	-0.021	-0.028	63.523	0.000	0.000	0.000	0.000	0.000	0.000
245	A	292	GLU	-1	-0.853	-0.944	59.212	0.018	0.018	0.000	0.000	0.000	0.000
246	A	293	GLU	-1	-0.839	-0.919	58.814	0.025	0.025	0.000	0.000	0.000	0.000
247	A	294	ARG	1	0.827	0.902	59.236	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	295	ALA	0	-0.025	-0.022	57.820	0.001	0.001	0.000	0.000	0.000	0.000
249	A	296	GLU	-1	-0.824	-0.903	54.450	0.026	0.026	0.000	0.000	0.000	0.000
250	A	297	THR	0	-0.011	-0.005	54.800	0.002	0.002	0.000	0.000	0.000	0.000
251	A	298	ILE	0	-0.033	-0.016	56.274	0.001	0.001	0.000	0.000	0.000	0.000
252	A	299	LEU	0	-0.031	-0.017	51.898	0.001	0.001	0.000	0.000	0.000	0.000
253	A	300	VAL	0	0.001	0.000	51.413	0.002	0.002	0.000	0.000	0.000	0.000
254	A	301	LEU	0	0.007	0.007	51.969	0.002	0.002	0.000	0.000	0.000	0.000
255	A	302	LEU	0	-0.031	-0.021	51.744	0.001	0.001	0.000	0.000	0.000	0.000
256	A	303	LYS	1	0.951	0.980	44.454	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	304	GLN	0	-0.040	-0.016	48.020	0.001	0.001	0.000	0.000	0.000	0.000
258	A	305	LYS	1	0.810	0.888	50.091	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	306	PHE	0	-0.021	-0.022	49.284	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	307	PRO	0	-0.006	-0.006	44.716	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	308	GLY	0	0.041	0.025	43.140	0.002	0.002	0.000	0.000	0.000	0.000
262	A	309	LEU	0	-0.087	-0.025	44.026	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	310	PRO	0	0.025	0.013	42.954	0.002	0.002	0.000	0.000	0.000	0.000
264	A	311	GLN	0	-0.041	-0.028	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	312	SER	0	-0.090	-0.070	43.501	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	313	SER	0	0.008	-0.025	45.342	0.000	0.000	0.000	0.000	0.000	0.000
267	A	314	LEU	0	-0.022	-0.005	46.502	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	315	ASP	-1	-0.778	-0.888	42.603	0.026	0.026	0.000	0.000	0.000	0.000
269	A	316	ILE	0	0.033	0.013	41.128	0.000	0.000	0.000	0.000	0.000	0.000
270	A	317	SER	0	-0.004	-0.010	41.635	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	318	LYS	1	0.871	0.935	42.660	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	319	ILE	0	-0.052	-0.019	36.794	0.000	0.000	0.000	0.000	0.000	0.000
273	A	320	GLN	0	-0.033	-0.025	37.947	0.000	0.000	0.000	0.000	0.000	0.000
274	A	321	PHE	0	0.032	0.031	39.241	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	322	ASN	0	0.007	0.010	36.868	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	323	LYS	1	0.848	0.923	36.662	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	324	ASP	-1	-0.788	-0.844	35.791	0.042	0.042	0.000	0.000	0.000	0.000
278	A	325	VAL	0	0.045	0.001	29.888	0.002	0.002	0.000	0.000	0.000	0.000
279	A	326	GLY	0	0.030	0.015	32.363	0.006	0.006	0.000	0.000	0.000	0.000
280	A	327	GLN	0	0.028	-0.013	33.808	0.002	0.002	0.000	0.000	0.000	0.000
281	A	328	ALA	0	-0.020	0.008	32.984	0.001	0.001	0.000	0.000	0.000	0.000
282	A	329	VAL	0	-0.016	0.000	29.048	0.002	0.002	0.000	0.000	0.000	0.000
283	A	330	LEU	0	0.003	-0.004	31.610	0.006	0.006	0.000	0.000	0.000	0.000
284	A	331	GLU	-1	-0.721	-0.828	34.452	0.042	0.042	0.000	0.000	0.000	0.000
285	A	332	SER	0	-0.014	-0.027	31.773	0.002	0.002	0.000	0.000	0.000	0.000
286	A	333	TYR	0	-0.043	-0.066	28.133	0.003	0.003	0.000	0.000	0.000	0.000
287	A	334	SER	0	-0.025	-0.033	31.951	0.003	0.003	0.000	0.000	0.000	0.000
288	A	335	ARG	1	0.852	0.909	34.164	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	336	ILE	0	-0.030	-0.017	30.045	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	337	LEU	0	-0.029	-0.007	30.497	0.002	0.002	0.000	0.000	0.000	0.000
291	A	338	GLU	-1	-0.823	-0.915	34.064	0.057	0.057	0.000	0.000	0.000	0.000
292	A	339	SER	0	0.046	0.041	36.012	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	340	LEU	0	-0.016	-0.006	30.853	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	341	ALA	0	-0.012	-0.004	35.265	0.001	0.001	0.000	0.000	0.000	0.000
295	A	342	TYR	0	0.050	0.029	37.390	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	343	THR	0	-0.031	-0.013	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	344	VAL	0	0.002	-0.008	34.988	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	345	MET	0	-0.024	-0.006	38.259	0.000	0.000	0.000	0.000	0.000	0.000
299	A	346	SER	0	0.000	-0.005	41.635	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	347	ARG	1	0.861	0.942	38.783	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	348	ILE	0	-0.023	-0.012	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	349	GLU	-1	-0.859	-0.934	42.352	0.051	0.051	0.000	0.000	0.000	0.000
303	A	350	ASP	-1	-0.854	-0.923	44.074	0.040	0.040	0.000	0.000	0.000	0.000
304	A	351	VAL	0	-0.024	-0.024	41.832	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	352	LEU	0	-0.009	-0.001	45.220	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	353	TYR	0	0.013	0.020	47.577	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	354	THR	0	-0.014	-0.027	47.504	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	355	ASP	-1	-0.765	-0.869	48.057	0.052	0.052	0.000	0.000	0.000	0.000
309	A	356	THR	0	-0.046	-0.026	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	357	LEU	0	-0.042	-0.032	53.083	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	358	ALA	0	0.006	0.018	51.886	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	359	LEU	0	0.002	-0.001	52.272	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	360	LYS	1	0.864	0.944	55.547	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	361	GLN	0	-0.045	-0.005	55.417	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	362	THR	0	-0.067	-0.013	54.997	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)