FMO DATABASE

FMODB ID: 52VRZ

Calculation Name: 2B61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B61

Chain ID: A

ChEMBL ID:

UniProt ID: P45131

Base Structure: X-ray

Registration Date: 2023-09-19

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5909697.742299
FMO2-HF: Nuclear repulsion	5769550.025003
FMO2-HF: Total energy	-140147.717296
FMO2-MP2: Total energy	-140557.925992

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-16.023	-9.137	2.723	-4.68	-4.927	-0.022

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.012

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	4	GLN	0	-0.017	-0.001	3.789	0.037	2.074	-0.018	-0.955	-1.063	0.004
4	A	5	ASN	0	-0.007	-0.016	6.254	0.849	0.849	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.004	0.015	9.811	0.113	0.113	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.005	0.008	13.304	0.052	0.052	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.025	0.014	16.552	0.044	0.044	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.010	-0.022	19.405	0.028	0.028	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.842	-0.911	21.760	-0.459	-0.459	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.057	-0.032	23.613	0.045	0.045	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.037	-0.025	26.290	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.020	-0.007	26.240	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.030	0.031	22.817	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.070	-0.051	26.271	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.008	0.004	24.933	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.018	-0.023	28.729	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.031	-0.005	29.946	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.023	0.005	31.927	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.021	-0.016	31.117	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.938	0.954	28.476	0.221	0.221	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.034	0.032	22.250	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.001	-0.003	24.264	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.046	-0.028	20.357	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.000	0.014	17.480	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.008	-0.022	10.996	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.003	-0.007	12.565	0.067	0.067	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.024	0.018	7.991	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.031	-0.044	8.265	0.425	0.425	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.043	0.034	2.419	0.393	1.555	0.193	-0.654	-0.701	0.001
30	A	31	THR	0	-0.028	-0.015	6.621	0.632	0.632	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.039	0.017	6.182	-0.248	-0.248	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.075	0.045	9.896	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.028	-0.020	12.043	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.049	-0.004	14.746	0.023	0.023	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.012	-0.009	16.871	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.881	-0.945	20.373	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.977	-1.001	22.941	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.903	0.954	19.409	0.375	0.375	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.006	0.021	21.675	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.011	-0.015	18.238	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.051	0.030	17.470	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.021	-0.010	16.852	0.047	0.047	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.005	0.010	15.421	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.006	-0.009	12.876	0.094	0.094	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.037	-0.010	14.802	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.021	0.022	12.494	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.053	0.018	15.466	0.025	0.025	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.018	0.020	16.944	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.061	-0.025	16.564	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.021	0.014	13.395	0.045	0.045	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.835	-0.931	8.590	-0.813	-0.813	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.009	-0.007	7.021	0.146	0.146	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.888	-0.934	2.188	-11.745	-9.912	2.432	-2.181	-2.084	-0.035
54	A	55	PRO	0	-0.044	-0.008	6.822	0.518	0.518	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.022	-0.006	8.251	0.276	0.276	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.047	-0.024	3.107	-0.500	-0.082	0.045	-0.114	-0.348	0.000
57	A	58	ASP	-1	-0.887	-0.945	7.147	1.788	1.788	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.837	-0.908	6.259	4.079	4.079	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.034	-0.020	9.240	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.756	0.879	3.209	-11.208	-9.772	0.071	-0.776	-0.731	0.008
61	A	62	ASP	-1	-0.848	-0.924	9.738	0.492	0.492	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.019	-0.011	9.185	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.082	-0.059	9.808	0.118	0.118	0.000	0.000	0.000	0.000
64	A	65	TRP	0	-0.031	-0.037	12.212	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.038	0.045	10.545	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.007	-0.018	13.390	0.038	0.038	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.018	-0.006	16.248	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.067	-0.017	11.195	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.066	0.031	13.825	0.090	0.090	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.001	0.007	14.737	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.027	0.021	17.312	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.052	-0.021	16.544	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.025	-0.026	19.771	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.018	-0.013	15.615	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.806	-0.907	16.235	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.003	-0.017	12.298	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.918	-0.952	15.359	0.108	0.108	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.834	0.931	17.970	0.072	0.072	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.045	-0.032	17.440	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.005	0.007	11.410	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.013	-0.003	12.508	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.028	0.016	11.515	-0.185	-0.185	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.016	-0.026	8.828	0.255	0.255	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.031	0.004	9.780	-0.368	-0.368	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.013	-0.008	10.185	0.217	0.217	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.013	0.012	11.981	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.048	0.018	15.740	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.003	-0.011	18.048	0.050	0.050	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.022	-0.008	14.996	0.064	0.064	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.040	-0.009	14.248	0.029	0.029	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.940	0.961	8.281	0.234	0.234	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.039	0.022	8.825	-0.346	-0.346	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.047	-0.021	10.568	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.023	0.010	13.351	0.088	0.088	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.067	0.028	16.782	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.029	-0.010	18.597	0.011	0.011	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.018	0.020	16.818	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.022	-0.003	16.862	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.005	0.008	18.522	0.039	0.039	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.034	0.020	20.742	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.031	0.006	22.333	0.024	0.024	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.048	-0.025	24.333	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.064	-0.033	26.704	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.006	0.010	24.348	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.958	0.980	24.358	0.153	0.153	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.016	0.001	21.393	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.035	-0.014	21.236	0.028	0.028	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.035	0.033	23.754	0.020	0.020	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.081	-0.066	25.502	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.065	-0.042	28.048	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.032	-0.014	21.048	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.003	0.014	24.928	0.019	0.019	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.025	-0.024	25.947	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.006	0.010	21.605	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.014	0.002	25.791	0.018	0.018	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.034	0.006	23.294	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.034	0.008	23.967	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.784	-0.898	24.119	-0.321	-0.321	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.036	-0.014	18.753	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.019	0.009	20.031	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.949	0.989	21.790	0.294	0.294	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.011	-0.005	17.272	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.005	0.002	16.537	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.834	0.919	18.437	0.385	0.385	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.021	0.020	20.043	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.019	-0.005	12.528	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.003	-0.013	15.734	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.868	-0.920	17.690	-0.424	-0.424	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.017	-0.004	13.565	0.110	0.110	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.076	-0.037	11.856	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.023	0.005	15.660	0.038	0.038	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.058	-0.027	16.141	0.050	0.050	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.040	-0.039	19.415	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.016	-0.009	22.322	0.016	0.016	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.045	-0.019	18.723	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.930	0.990	21.626	0.218	0.218	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.025	-0.029	21.670	0.032	0.032	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.025	0.025	19.975	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.016	-0.007	18.126	0.053	0.053	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.043	0.021	18.664	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.032	0.019	19.603	0.039	0.039	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.056	-0.065	20.685	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.004	-0.014	19.291	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.033	0.019	19.350	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.003	0.008	20.046	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.013	-0.002	23.420	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.002	0.000	18.132	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.036	0.023	22.116	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.028	0.011	23.388	0.022	0.022	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.018	-0.002	25.233	0.024	0.024	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.001	-0.018	20.192	0.016	0.016	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.006	0.006	25.450	0.008	0.008	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.044	-0.003	28.354	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.789	-0.875	27.583	-0.263	-0.263	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.070	-0.047	24.935	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.006	0.011	28.232	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.924	-0.962	30.523	-0.190	-0.190	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.037	-0.022	21.393	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.028	-0.012	24.422	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.888	-0.909	25.929	-0.194	-0.194	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.015	-0.018	25.718	0.033	0.033	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.013	0.005	25.047	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.030	-0.016	23.200	0.030	0.030	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.021	0.029	23.468	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.010	-0.011	21.574	0.028	0.028	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.007	-0.004	24.522	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.012	-0.024	25.462	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.011	-0.016	27.540	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.009	-0.024	29.424	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.000	-0.007	31.315	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.023	0.032	28.260	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.053	0.031	31.953	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.029	-0.001	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.897	-0.955	35.506	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.021	0.013	30.932	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.016	0.005	31.679	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.013	-0.004	33.154	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.032	0.005	30.894	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.011	-0.011	27.407	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.058	-0.025	30.085	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.014	0.008	32.907	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.042	0.004	26.669	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.861	0.915	28.274	0.132	0.132	0.000	0.000	0.000	0.000
184	A	185	GLN	0	-0.029	-0.011	29.773	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.012	0.018	30.094	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.022	-0.008	26.035	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.022	-0.018	29.003	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.080	-0.052	31.407	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.776	-0.869	29.579	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.018	-0.017	32.102	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.033	-0.023	29.587	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.008	0.011	26.965	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.002	-0.015	29.518	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.004	-0.001	31.505	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.021	0.015	27.664	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.831	-0.884	26.601	-0.155	-0.155	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.023	-0.032	21.849	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.057	-0.042	20.527	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.948	-0.966	24.154	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.036	-0.015	26.800	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.051	-0.021	26.379	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.066	0.044	23.092	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.011	0.006	24.600	0.013	0.013	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.865	-0.959	23.654	0.020	0.020	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.039	-0.022	25.773	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.030	0.010	28.782	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.023	-0.004	20.698	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.030	-0.018	24.517	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.007	-0.001	25.485	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.004	0.003	25.846	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.950	0.984	19.385	0.028	0.028	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.022	-0.001	24.523	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.013	0.001	27.203	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.083	0.024	25.428	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.061	-0.029	23.272	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.039	-0.011	25.799	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.099	-0.049	27.468	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.004	-0.004	22.424	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.847	0.929	21.984	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.011	-0.016	28.240	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.924	-0.965	32.003	0.010	0.010	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.027	0.017	34.871	0.008	0.008	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.004	-0.003	27.849	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.023	0.010	29.529	0.011	0.011	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.038	-0.023	32.591	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.798	0.883	33.290	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.040	-0.001	30.173	0.007	0.007	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.007	-0.012	28.507	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.040	0.030	34.240	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.894	0.933	37.156	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.031	0.030	36.295	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.014	-0.008	37.446	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.952	0.989	33.054	-0.090	-0.090	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.035	-0.028	36.984	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.964	-0.982	37.474	0.092	0.092	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.003	0.013	37.701	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.041	-0.034	38.226	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.015	-0.007	39.297	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	TRP	0	-0.035	-0.019	39.723	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.000	0.013	35.916	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.865	-0.897	31.892	0.070	0.070	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.014	-0.006	35.208	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.019	-0.026	36.642	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.020	-0.009	32.089	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.011	0.006	31.421	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.788	-0.890	30.958	0.042	0.042	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.021	0.014	30.811	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.039	-0.014	23.523	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.000	-0.002	26.297	0.006	0.006	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.040	-0.023	26.499	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.088	-0.033	21.721	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.010	-0.019	20.781	0.010	0.010	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.017	0.017	21.639	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.977	0.977	22.700	-0.145	-0.145	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.957	0.981	16.026	-0.344	-0.344	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.068	-0.040	17.694	0.009	0.009	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.013	0.008	17.770	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.960	-0.965	15.819	0.298	0.298	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.786	0.882	12.733	0.095	0.095	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.002	-0.012	13.867	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.714	-0.846	16.507	-0.162	-0.162	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.025	0.006	18.872	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.021	-0.022	22.281	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.020	0.004	18.235	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.065	-0.026	20.236	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.017	-0.010	21.701	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	HIS	0	0.007	-0.002	22.435	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.001	0.004	17.710	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.031	-0.013	22.353	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.878	0.936	25.243	0.152	0.152	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.007	0.013	23.720	0.005	0.005	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.033	-0.018	24.276	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.814	-0.900	26.060	-0.137	-0.137	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.053	-0.020	29.352	0.013	0.013	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.015	-0.013	27.536	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.792	-0.883	29.526	-0.140	-0.140	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.023	-0.015	31.296	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.083	-0.054	32.244	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.008	0.012	31.051	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.042	-0.029	33.336	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.096	-0.067	31.812	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.967	-0.963	37.639	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	284	ASN	0	0.000	-0.016	40.063	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.072	0.024	35.919	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.946	0.986	37.709	0.093	0.093	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.833	-0.927	39.104	-0.144	-0.144	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.011	0.009	34.400	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.006	-0.024	33.624	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.037	-0.012	35.793	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.806	0.900	32.439	0.209	0.209	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.044	-0.010	31.543	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.882	0.943	32.819	0.167	0.167	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.024	0.036	29.203	0.007	0.007	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.923	0.984	30.524	0.129	0.129	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.028	-0.038	29.382	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.013	-0.020	27.880	0.022	0.022	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.035	-0.010	28.340	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.015	-0.007	27.623	0.014	0.014	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.004	-0.002	29.068	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.069	0.030	27.932	0.007	0.007	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.032	-0.035	31.106	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.011	-0.036	32.144	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.770	-0.864	28.607	-0.079	-0.079	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.014	-0.012	30.733	0.005	0.005	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.040	-0.010	26.527	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.025	-0.021	25.889	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.922	0.981	30.687	0.055	0.055	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.093	0.034	34.020	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.026	-0.009	35.995	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.859	-0.938	33.590	-0.093	-0.093	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.005	-0.002	30.313	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	313	TYR	0	-0.059	-0.065	34.147	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.923	0.966	37.292	0.080	0.080	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.014	0.014	33.351	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.865	0.930	35.403	0.073	0.073	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.016	-0.005	36.668	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.020	-0.013	37.099	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.016	0.009	32.587	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.824	-0.896	36.866	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	321	GLN	0	-0.079	-0.043	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	SER	0	-0.047	-0.032	38.378	0.005	0.005	0.000	0.000	0.000	0.000
322	A	323	GLY	0	-0.037	-0.006	39.758	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.009	0.001	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.846	-0.908	34.756	-0.113	-0.113	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.043	-0.019	33.115	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	327	HIS	0	-0.086	-0.045	32.670	0.017	0.017	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.003	-0.003	32.560	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	329	TYR	0	-0.027	-0.027	31.455	0.009	0.009	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.848	-0.905	32.727	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	331	PHE	0	0.000	0.000	28.110	0.005	0.005	0.000	0.000	0.000	0.000
331	A	332	PRO	0	-0.006	0.025	32.760	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	333	SER	0	0.045	-0.007	28.845	0.005	0.005	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.779	-0.863	30.677	0.024	0.024	0.000	0.000	0.000	0.000
334	A	335	TYR	0	0.033	0.004	25.302	0.007	0.007	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.009	0.015	26.876	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	337	HIS	0	-0.013	0.020	24.308	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.763	-0.877	22.218	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.056	-0.025	22.764	0.009	0.009	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.019	0.008	18.778	0.007	0.007	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.033	-0.007	16.792	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.048	-0.020	19.370	0.033	0.033	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.846	-0.904	22.109	0.033	0.033	0.000	0.000	0.000	0.000
343	A	344	TYR	0	0.055	0.017	20.544	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.880	-0.933	23.857	0.050	0.050	0.000	0.000	0.000	0.000
345	A	346	GLN	0	-0.131	-0.084	27.439	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	347	PHE	0	-0.028	-0.023	23.896	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.846	-0.897	23.805	0.005	0.005	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.881	0.935	24.875	0.028	0.028	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.916	0.965	26.895	0.057	0.057	0.000	0.000	0.000	0.000
350	A	351	ILE	0	0.034	0.025	20.559	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.828	0.919	22.851	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.890	-0.965	24.665	-0.075	-0.075	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.027	-0.008	26.047	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	355	LEU	0	-0.010	-0.013	19.793	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.012	-0.010	23.957	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	357	GLY	0	0.002	0.014	26.551	0.003	0.003	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.078	-0.030	29.331	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)