FMO DATABASE

FMODB ID: 3QRZL

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4488614.034283
FMO2-HF: Nuclear repulsion	4361889.293881
FMO2-HF: Total energy	-126724.740402
FMO2-MP2: Total energy	-127090.894551

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.
-2.518	0.096	4.845	-3.677	-3.781	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 : -0.007 / q_NPA : -0.035

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	0.833	0.880	3.456	-3.896	-1.644	0.052	-0.984	-1.320	0.005
4	A	7	GLN	0	0.010	0.018	2.118	0.842	0.119	4.788	-2.129	-1.936	0.003
5	A	8	GLN	0	0.042	0.008	3.778	-1.135	-0.050	0.005	-0.564	-0.525	0.001
6	A	9	ALA	0	-0.012	-0.003	5.442	0.556	0.556	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.864	-0.902	7.225	1.625	1.625	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.019	-0.004	7.095	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.847	-0.952	9.257	-0.737	-0.737	0.000	0.000	0.000	0.000
10	A	13	MET	0	-0.072	0.001	11.253	0.091	0.091	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.014	0.005	12.493	0.008	0.008	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.897	0.942	11.318	0.448	0.448	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.872	-0.934	15.100	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.764	0.857	17.101	0.025	0.025	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.039	0.006	17.427	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.007	0.015	19.304	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.925	0.955	20.703	0.134	0.134	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.012	0.001	22.364	0.006	0.006	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.034	-0.012	21.932	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.043	-0.022	23.636	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.010	0.028	26.842	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.900	-0.957	27.387	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.776	-0.868	28.379	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.025	-0.021	22.712	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.090	-0.054	26.918	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.020	0.013	27.847	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.074	-0.041	28.703	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.057	0.020	31.060	0.007	0.007	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.782	0.906	32.563	0.102	0.102	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.015	0.012	31.992	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.035	-0.010	31.543	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.031	0.004	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.080	0.013	29.175	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.023	0.011	29.972	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.060	0.021	32.110	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.012	0.022	27.911	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.014	-0.011	25.577	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.004	0.005	28.497	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.045	0.004	30.174	0.012	0.012	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.026	-0.010	24.934	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.000	0.002	26.313	0.008	0.008	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.040	-0.018	27.925	0.006	0.006	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.011	0.002	26.977	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.049	-0.011	22.153	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.012	0.006	25.570	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.043	0.027	28.373	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.067	-0.017	24.093	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.084	-0.050	21.867	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.007	-0.017	25.721	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.012	0.015	29.341	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.812	-0.888	30.992	0.022	0.022	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.034	-0.003	31.886	0.007	0.007	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.070	-0.085	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.885	0.948	35.515	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.025	0.016	35.258	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.046	-0.038	31.130	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.035	0.017	28.933	0.006	0.006	0.000	0.000	0.000	0.000
58	A	61	MET	0	0.039	0.046	24.946	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.005	0.004	22.608	0.016	0.016	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.064	0.018	20.723	0.007	0.007	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.879	-0.943	17.682	0.264	0.264	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.895	0.940	18.129	-0.163	-0.163	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.006	-0.003	21.540	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.013	-0.003	17.354	0.005	0.005	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.757	0.861	17.750	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	69	TRP	0	0.032	-0.004	18.722	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	LYS	1	1.022	1.010	19.321	-0.396	-0.396	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.895	0.942	12.404	-0.554	-0.554	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.744	-0.851	18.155	0.064	0.064	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.036	0.030	19.824	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.959	-0.986	19.565	0.274	0.274	0.000	0.000	0.000	0.000
72	A	75	TRP	0	0.008	-0.019	13.784	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	76	LEU	0	0.012	0.007	20.317	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.013	0.006	23.707	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.005	0.040	21.925	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.021	0.009	24.019	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.037	-0.061	26.216	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.920	-0.941	24.858	0.164	0.164	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.093	-0.050	23.622	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.063	-0.012	29.006	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.019	-0.016	32.339	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.828	-0.903	34.850	0.053	0.053	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.011	-0.023	37.225	0.006	0.006	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.027	-0.017	40.527	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.044	0.016	42.831	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.070	-0.065	43.070	0.005	0.005	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.910	-0.908	48.291	0.056	0.056	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.025	-0.027	42.101	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	102	MET	0	-0.004	-0.004	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.010	0.011	38.629	0.001	0.001	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.034	-0.011	33.794	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	105	ARG	1	0.915	0.956	35.831	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	106	GLN	0	0.029	0.006	30.659	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.802	0.861	34.615	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	108	GLY	0	0.018	-0.008	36.927	0.005	0.005	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.808	-0.867	38.038	0.062	0.062	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.026	-0.021	32.731	0.002	0.002	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.040	-0.011	34.444	0.008	0.008	0.000	0.000	0.000	0.000
99	A	112	MET	0	0.004	-0.009	35.102	0.006	0.006	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.026	0.007	36.154	0.006	0.006	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.030	0.027	29.544	0.002	0.002	0.000	0.000	0.000	0.000
102	A	115	PRO	0	-0.007	-0.006	31.415	0.008	0.008	0.000	0.000	0.000	0.000
103	A	116	ALA	0	-0.017	0.002	32.457	0.005	0.005	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.014	-0.001	32.492	0.001	0.001	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.956	0.978	23.687	-0.191	-0.191	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.928	0.973	30.106	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.002	-0.002	32.594	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.795	-0.851	27.663	0.155	0.155	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.022	0.002	29.029	0.002	0.002	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.018	0.012	30.015	0.001	0.001	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.013	0.017	31.634	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.005	-0.013	26.327	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.893	-0.943	29.745	0.184	0.184	0.000	0.000	0.000	0.000
114	A	127	THR	0	-0.072	-0.048	31.303	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	128	LEU	0	-0.035	-0.023	30.356	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.824	-0.906	27.772	0.191	0.191	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.070	-0.043	30.086	0.004	0.004	0.000	0.000	0.000	0.000
118	A	131	PHE	0	-0.006	0.004	32.221	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.872	0.952	28.676	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	133	GLY	0	-0.019	0.000	30.954	0.002	0.002	0.000	0.000	0.000	0.000
121	A	134	HIS	0	-0.011	-0.015	34.159	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	135	ASN	0	-0.009	-0.011	34.283	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.781	-0.843	38.214	0.053	0.053	0.000	0.000	0.000	0.000
124	A	137	PHE	0	-0.002	0.002	37.596	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	138	TRP	0	-0.040	-0.017	40.006	0.002	0.002	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.049	0.028	38.103	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.034	-0.007	41.342	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.014	-0.013	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	162	PRO	0	-0.038	-0.001	40.020	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	163	PRO	0	0.047	0.020	43.330	0.003	0.003	0.000	0.000	0.000	0.000
131	A	164	VAL	0	0.009	0.013	42.350	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.878	0.948	44.359	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.056	0.030	44.709	0.003	0.003	0.000	0.000	0.000	0.000
134	A	167	PRO	0	0.014	-0.010	45.372	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	168	PRO	0	-0.011	-0.008	48.189	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	GLY	0	0.020	0.014	51.489	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	170	GLY	0	0.015	0.010	50.190	0.000	0.000	0.000	0.000	0.000	0.000
138	A	171	LEU	0	-0.073	-0.040	44.167	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	SER	0	-0.034	-0.041	44.479	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	GLU	-1	-0.776	-0.897	46.621	0.056	0.056	0.000	0.000	0.000	0.000
141	A	174	PRO	0	-0.015	-0.027	43.452	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.005	-0.005	42.030	0.006	0.006	0.000	0.000	0.000	0.000
143	A	176	ARG	1	0.812	0.912	43.044	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	177	ARG	1	0.867	0.910	45.128	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	178	MET	0	-0.006	0.025	37.187	0.002	0.002	0.000	0.000	0.000	0.000
146	A	179	LEU	0	0.049	0.016	39.979	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	TYR	0	-0.005	-0.010	42.067	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	PHE	0	0.001	0.009	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	GLN	0	0.003	-0.014	35.670	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	183	LYS	1	0.990	0.998	39.652	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	184	ASP	-1	-0.954	-0.941	42.237	0.074	0.074	0.000	0.000	0.000	0.000
152	A	185	SER	0	0.029	0.006	37.958	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	VAL	0	0.001	-0.006	36.603	0.002	0.002	0.000	0.000	0.000	0.000
154	A	187	THR	0	-0.029	-0.053	39.147	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	188	GLN	0	-0.079	-0.037	40.707	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	VAL	0	-0.001	0.001	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	190	GLN	0	-0.048	-0.041	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.960	0.980	40.469	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	192	ALA	0	-0.006	-0.002	39.739	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	193	ALA	0	0.007	0.008	37.125	0.000	0.000	0.000	0.000	0.000	0.000
161	A	194	MET	0	-0.002	0.011	38.895	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	195	ALA	0	-0.033	-0.013	41.953	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	196	ILE	0	0.001	-0.003	37.300	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	197	ASN	0	-0.052	-0.027	38.083	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	198	ALA	0	-0.020	-0.018	40.232	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	199	GLN	0	-0.003	0.006	42.525	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	200	VAL	0	0.035	0.032	38.089	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	201	LEU	0	0.035	0.004	41.226	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	202	SER	0	-0.155	-0.072	43.018	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.910	-0.956	42.881	0.036	0.036	0.000	0.000	0.000	0.000
171	A	204	MET	0	-0.080	-0.007	38.971	0.000	0.000	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.939	-0.974	43.393	0.009	0.009	0.000	0.000	0.000	0.000
173	A	206	ILE	0	-0.056	-0.042	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	207	PRO	0	0.009	0.011	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.835	-0.931	47.411	0.001	0.001	0.000	0.000	0.000	0.000
176	A	209	SER	0	-0.032	-0.014	46.890	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	TYR	0	0.021	0.007	48.683	0.000	0.000	0.000	0.000	0.000	0.000
178	A	211	ILE	0	-0.011	-0.001	50.457	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	ASP	-1	-0.895	-0.950	53.350	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	213	SER	0	-0.137	-0.068	52.662	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	214	LEU	0	-0.036	-0.006	54.230	0.000	0.000	0.000	0.000	0.000	0.000
182	A	215	PRO	0	-0.013	-0.005	56.794	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.941	0.967	60.294	0.001	0.001	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.061	-0.031	63.057	0.000	0.000	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.127	0.072	61.739	0.000	0.000	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.927	0.965	62.822	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	220	ALA	0	-0.058	-0.034	63.479	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	SER	0	0.036	0.007	58.672	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	LEU	0	-0.025	0.000	59.772	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	GLY	0	0.022	0.020	61.870	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	ASP	-1	-0.892	-0.977	64.782	0.003	0.003	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.060	-0.026	67.341	0.001	0.001	0.000	0.000	0.000	0.000
193	A	226	ILE	0	0.085	0.036	61.059	0.001	0.001	0.000	0.000	0.000	0.000
194	A	227	TYR	0	0.040	0.010	65.039	0.001	0.001	0.000	0.000	0.000	0.000
195	A	228	LYS	1	0.981	0.994	66.213	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	229	SER	0	0.026	0.012	66.236	0.001	0.001	0.000	0.000	0.000	0.000
197	A	230	ILE	0	-0.013	0.004	61.173	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	THR	0	-0.107	-0.062	65.608	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	GLU	-1	-0.914	-0.936	68.493	0.010	0.010	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.960	-0.964	70.207	0.013	0.013	0.000	0.000	0.000	0.000
201	A	234	TRP	0	-0.038	-0.019	70.929	0.001	0.001	0.000	0.000	0.000	0.000
202	A	235	PHE	0	-0.003	-0.020	62.350	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	ASP	-1	-0.812	-0.914	64.079	0.022	0.022	0.000	0.000	0.000	0.000
204	A	237	PRO	0	-0.002	0.000	59.867	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	GLU	-1	-0.834	-0.919	59.327	0.024	0.024	0.000	0.000	0.000	0.000
206	A	239	GLN	0	0.012	0.004	61.977	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	PHE	0	-0.080	-0.044	59.982	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	LEU	0	-0.003	-0.016	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	242	ALA	0	0.010	0.016	61.289	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	243	MET	0	-0.067	-0.019	63.394	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	244	LEU	0	-0.045	-0.019	60.602	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.811	-0.858	60.247	0.007	0.007	0.000	0.000	0.000	0.000
213	A	246	MET	0	-0.015	-0.005	55.719	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	SER	0	-0.070	-0.078	55.947	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	THR	0	-0.017	-0.021	53.443	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	GLU	-1	-0.835	-0.934	46.022	0.011	0.011	0.000	0.000	0.000	0.000
217	A	250	HIS	0	0.014	-0.003	50.838	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	LYS	1	0.872	0.948	52.124	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	252	VAL	0	0.038	0.028	51.979	0.000	0.000	0.000	0.000	0.000	0.000
220	A	253	LEU	0	0.011	0.006	47.453	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.885	-0.932	51.239	0.002	0.002	0.000	0.000	0.000	0.000
222	A	255	LEU	0	0.004	0.002	54.203	0.000	0.000	0.000	0.000	0.000	0.000
223	A	256	LYS	1	0.924	0.965	46.855	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	257	ASN	0	0.058	0.028	49.685	0.002	0.002	0.000	0.000	0.000	0.000
225	A	258	ARG	1	0.867	0.942	52.773	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	259	ILE	0	-0.014	-0.006	55.425	0.000	0.000	0.000	0.000	0.000	0.000
227	A	260	GLU	-1	-0.843	-0.917	49.403	0.017	0.017	0.000	0.000	0.000	0.000
228	A	261	ALA	0	0.018	0.018	53.614	0.000	0.000	0.000	0.000	0.000	0.000
229	A	262	SER	0	-0.030	-0.023	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	263	VAL	0	0.030	0.031	54.936	0.000	0.000	0.000	0.000	0.000	0.000
231	A	264	VAL	0	-0.010	0.004	52.314	0.000	0.000	0.000	0.000	0.000	0.000
232	A	265	ILE	0	-0.021	-0.025	55.519	0.000	0.000	0.000	0.000	0.000	0.000
233	A	266	TRP	0	-0.032	-0.042	58.949	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	267	LYS	1	1.026	1.017	53.351	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	268	ARG	1	0.876	0.967	52.756	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.815	0.933	59.090	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	284	SER	0	-0.016	-0.025	70.168	0.000	0.000	0.000	0.000	0.000	0.000
238	A	285	LEU	0	0.032	0.013	65.274	0.000	0.000	0.000	0.000	0.000	0.000
239	A	286	GLU	-1	-0.864	-0.937	67.032	0.016	0.016	0.000	0.000	0.000	0.000
240	A	287	LYS	1	0.905	0.957	67.594	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	288	ARG	1	0.935	0.971	63.878	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	289	GLU	-1	-0.845	-0.921	61.861	0.018	0.018	0.000	0.000	0.000	0.000
243	A	290	LEU	0	-0.022	0.004	62.707	0.001	0.001	0.000	0.000	0.000	0.000
244	A	291	PHE	0	-0.034	-0.037	63.524	0.000	0.000	0.000	0.000	0.000	0.000
245	A	292	GLU	-1	-0.898	-0.959	59.123	0.016	0.016	0.000	0.000	0.000	0.000
246	A	293	GLU	-1	-0.856	-0.917	58.814	0.023	0.023	0.000	0.000	0.000	0.000
247	A	294	ARG	1	0.815	0.887	59.238	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	295	ALA	0	-0.021	-0.022	57.725	0.000	0.000	0.000	0.000	0.000	0.000
249	A	296	GLU	-1	-0.905	-0.966	54.041	0.023	0.023	0.000	0.000	0.000	0.000
250	A	297	THR	0	-0.008	0.003	54.803	0.002	0.002	0.000	0.000	0.000	0.000
251	A	298	ILE	0	-0.039	-0.018	56.277	0.001	0.001	0.000	0.000	0.000	0.000
252	A	299	LEU	0	-0.031	-0.020	51.914	0.000	0.000	0.000	0.000	0.000	0.000
253	A	300	VAL	0	-0.003	-0.004	51.406	0.001	0.001	0.000	0.000	0.000	0.000
254	A	301	LEU	0	0.025	0.015	51.973	0.002	0.002	0.000	0.000	0.000	0.000
255	A	302	LEU	0	-0.042	-0.027	51.729	0.001	0.001	0.000	0.000	0.000	0.000
256	A	303	LYS	1	0.942	0.975	45.014	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	304	GLN	0	-0.032	-0.009	48.025	0.001	0.001	0.000	0.000	0.000	0.000
258	A	305	LYS	1	0.843	0.923	50.097	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	306	PHE	0	-0.026	-0.023	49.290	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	307	PRO	0	0.008	0.002	44.611	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	308	GLY	0	0.045	0.029	43.146	0.002	0.002	0.000	0.000	0.000	0.000
262	A	309	LEU	0	-0.090	-0.028	44.029	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	310	PRO	0	0.019	0.014	42.952	0.002	0.002	0.000	0.000	0.000	0.000
264	A	311	GLN	0	-0.014	-0.018	39.387	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	312	SER	0	-0.067	-0.034	43.501	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	313	SER	0	0.009	-0.018	45.340	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	314	LEU	0	-0.026	-0.011	46.498	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	315	ASP	-1	-0.836	-0.920	42.568	0.021	0.021	0.000	0.000	0.000	0.000
269	A	316	ILE	0	0.025	0.007	41.106	0.000	0.000	0.000	0.000	0.000	0.000
270	A	317	SER	0	-0.013	-0.012	41.631	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	318	LYS	1	0.873	0.928	42.663	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	319	ILE	0	-0.040	-0.013	36.760	0.001	0.001	0.000	0.000	0.000	0.000
273	A	320	GLN	0	-0.038	-0.024	38.097	0.001	0.001	0.000	0.000	0.000	0.000
274	A	321	PHE	0	0.069	0.047	39.234	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	322	ASN	0	0.012	0.017	36.720	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	323	LYS	1	0.815	0.890	36.678	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	324	ASP	-1	-0.806	-0.878	35.784	0.042	0.042	0.000	0.000	0.000	0.000
278	A	325	VAL	0	0.039	0.000	29.844	0.001	0.001	0.000	0.000	0.000	0.000
279	A	326	GLY	0	0.021	0.010	32.360	0.005	0.005	0.000	0.000	0.000	0.000
280	A	327	GLN	0	0.041	0.001	33.806	0.001	0.001	0.000	0.000	0.000	0.000
281	A	328	ALA	0	-0.008	0.013	32.978	0.000	0.000	0.000	0.000	0.000	0.000
282	A	329	VAL	0	-0.018	-0.001	29.015	0.001	0.001	0.000	0.000	0.000	0.000
283	A	330	LEU	0	-0.004	-0.011	31.609	0.006	0.006	0.000	0.000	0.000	0.000
284	A	331	GLU	-1	-0.721	-0.850	34.453	0.036	0.036	0.000	0.000	0.000	0.000
285	A	332	SER	0	-0.007	-0.014	31.697	0.002	0.002	0.000	0.000	0.000	0.000
286	A	333	TYR	0	-0.041	-0.068	28.117	0.003	0.003	0.000	0.000	0.000	0.000
287	A	334	SER	0	-0.014	-0.016	31.953	0.002	0.002	0.000	0.000	0.000	0.000
288	A	335	ARG	1	0.859	0.929	34.088	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	336	ILE	0	-0.026	-0.020	30.056	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	337	LEU	0	-0.030	-0.010	30.467	0.001	0.001	0.000	0.000	0.000	0.000
291	A	338	GLU	-1	-0.821	-0.898	34.070	0.047	0.047	0.000	0.000	0.000	0.000
292	A	339	SER	0	0.033	0.031	35.971	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	340	LEU	0	-0.013	-0.008	30.829	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	341	ALA	0	-0.014	-0.003	35.271	0.000	0.000	0.000	0.000	0.000	0.000
295	A	342	TYR	0	0.057	0.030	37.398	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	343	THR	0	-0.033	-0.008	37.190	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	344	VAL	0	-0.002	-0.009	34.992	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	345	MET	0	-0.022	-0.006	38.259	0.000	0.000	0.000	0.000	0.000	0.000
299	A	346	SER	0	0.018	0.000	41.648	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	347	ARG	1	0.903	0.968	39.146	-0.035	-0.035	0.000	0.000	0.000	0.000
301	A	348	ILE	0	-0.021	-0.016	38.745	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	349	GLU	-1	-0.926	-0.978	42.352	0.041	0.041	0.000	0.000	0.000	0.000
303	A	350	ASP	-1	-0.903	-0.954	44.131	0.029	0.029	0.000	0.000	0.000	0.000
304	A	351	VAL	0	-0.048	-0.022	41.769	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	352	LEU	0	-0.007	-0.017	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	353	TYR	0	0.021	0.021	47.577	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	354	THR	0	-0.022	-0.026	47.618	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	355	ASP	-1	-0.788	-0.899	48.100	0.042	0.042	0.000	0.000	0.000	0.000
309	A	356	THR	0	-0.028	-0.007	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	357	LEU	0	-0.057	-0.041	52.754	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	358	ALA	0	0.014	0.021	51.932	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	359	LEU	0	-0.003	-0.004	52.520	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	360	LYS	1	0.865	0.949	55.547	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	361	GLN	0	-0.049	-0.010	55.461	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	362	THR	0	-0.065	-0.013	55.058	-0.001	-0.001	0.000	0.000	0.000	0.000

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