FMO DATABASE

FMODB ID: V5GK1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5930321.943602
FMO2-HF: Nuclear repulsion	5790173.231723
FMO2-HF: Total energy	-140148.711879
FMO2-MP2: Total energy	-140558.916241

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.
-37.963	-38.395	22.527	-11.858	-10.236	-0.06

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 : -0.064 / q_NPA : -0.020

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	0.006	0.013	3.872	0.955	2.661	-0.012	-0.800	-0.894	0.002
4	A	5	ASN	0	-0.010	-0.018	6.625	1.067	1.067	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.011	0.019	9.927	0.131	0.131	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.004	0.007	13.744	0.054	0.054	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.028	0.015	16.822	0.048	0.048	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.001	-0.019	19.866	0.034	0.034	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.819	-0.901	22.136	-0.512	-0.512	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.052	-0.039	24.015	0.052	0.052	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.040	-0.028	26.728	0.033	0.033	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.020	-0.004	26.414	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.031	0.039	22.689	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.063	-0.040	26.301	0.036	0.036	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.000	0.017	25.118	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.022	0.007	28.807	0.017	0.017	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.041	-0.011	29.353	0.022	0.022	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.013	0.009	32.094	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.002	-0.006	31.037	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.868	0.902	28.674	0.291	0.291	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.016	0.021	22.547	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.018	-0.003	24.317	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.058	-0.027	20.732	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.016	0.011	17.783	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.003	-0.024	11.158	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.005	-0.008	12.977	0.104	0.104	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.025	0.023	8.112	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.040	-0.055	8.508	0.498	0.498	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.006	-0.002	2.775	1.155	2.190	0.065	-0.560	-0.540	0.000
30	A	31	THR	0	-0.001	-0.001	6.894	0.856	0.856	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.004	-0.014	5.724	-0.565	-0.565	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.085	0.048	9.995	0.072	0.072	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.057	-0.034	12.365	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.030	0.007	15.088	0.040	0.040	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.015	-0.018	17.201	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.858	-0.949	20.762	-0.313	-0.313	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.880	-0.941	23.079	-0.248	-0.248	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.800	0.903	20.607	0.378	0.378	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.006	0.015	21.816	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.013	-0.010	18.439	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.039	0.031	17.681	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.030	-0.014	17.041	0.069	0.069	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.002	0.014	15.214	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.013	-0.012	12.435	0.119	0.119	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.025	0.001	14.262	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.018	0.019	12.255	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.049	0.020	15.179	0.037	0.037	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.007	0.001	16.466	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.028	-0.004	16.298	0.011	0.011	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.033	0.027	12.797	0.092	0.092	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.834	-0.924	7.899	-0.997	-0.997	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.039	0.019	6.696	0.164	0.164	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.780	-0.870	1.930	-22.753	-23.404	11.072	-6.007	-4.414	-0.083
54	A	55	PRO	0	-0.043	-0.008	6.275	0.764	0.764	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.035	0.000	7.669	0.327	0.327	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.032	-0.011	2.567	-0.154	0.454	0.526	-0.337	-0.797	-0.001
57	A	58	ASP	-1	-0.866	-0.933	6.848	1.807	1.807	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.855	-0.904	5.688	7.039	7.039	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.013	-0.006	9.015	-0.287	-0.287	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.748	0.845	2.012	-27.421	-30.551	10.876	-4.154	-3.591	0.022
61	A	62	ASP	-1	-0.845	-0.933	9.067	0.635	0.635	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.012	0.002	8.284	0.076	0.076	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.085	-0.062	8.944	0.101	0.101	0.000	0.000	0.000	0.000
64	A	65	TRP	0	-0.034	-0.029	11.583	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.058	0.039	9.973	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.035	-0.025	12.623	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.006	0.000	15.698	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.067	-0.018	10.810	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.066	0.030	13.638	0.128	0.128	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.009	0.012	14.496	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.003	0.010	17.331	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.022	0.012	16.380	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.007	-0.018	19.568	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.020	-0.018	14.757	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.837	-0.935	15.753	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.006	-0.027	12.313	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.891	-0.931	15.319	0.043	0.043	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.825	0.930	17.927	0.132	0.132	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.016	-0.014	17.557	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.014	0.013	11.806	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.025	0.008	12.411	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.022	0.017	11.710	-0.234	-0.234	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.004	-0.009	8.685	0.320	0.320	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.036	-0.002	10.150	-0.406	-0.406	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.054	-0.032	10.103	0.304	0.304	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.012	0.017	11.832	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.027	0.009	15.705	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.007	-0.010	18.181	0.060	0.060	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.040	-0.011	15.056	0.070	0.070	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.044	-0.016	14.263	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.873	0.916	7.697	0.503	0.503	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.037	0.022	8.788	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.049	-0.021	10.815	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.029	0.002	13.440	0.106	0.106	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.055	0.022	16.890	0.011	0.011	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.023	-0.008	18.819	0.014	0.014	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.027	0.026	16.482	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.023	-0.010	16.988	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.009	-0.004	18.409	0.044	0.044	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.046	0.023	20.753	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.004	-0.015	22.433	0.030	0.030	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.044	-0.024	24.686	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.065	-0.040	26.909	0.020	0.020	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.001	0.015	24.774	0.019	0.019	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.932	0.972	24.043	0.180	0.180	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.007	-0.005	21.027	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.010	-0.001	21.077	0.036	0.036	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.013	0.017	23.724	0.023	0.023	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.083	-0.075	25.481	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.019	-0.011	27.517	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.007	-0.003	21.314	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.004	0.013	25.281	0.022	0.022	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.020	-0.021	26.057	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.001	0.011	21.618	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.040	0.011	25.760	0.022	0.022	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.026	0.018	22.999	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.040	0.004	23.715	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.816	-0.886	24.463	-0.374	-0.374	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.028	-0.006	18.406	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.047	0.019	19.950	-0.075	-0.075	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.802	0.898	21.973	0.371	0.371	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.006	-0.006	17.187	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.000	-0.002	16.253	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.825	0.921	18.288	0.468	0.468	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.041	0.026	20.518	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.031	-0.009	12.866	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.011	-0.005	15.933	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.878	-0.921	17.945	-0.517	-0.517	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.023	-0.011	13.469	0.157	0.157	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.056	-0.025	12.153	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.018	0.001	16.161	0.040	0.040	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.051	-0.024	16.412	0.069	0.069	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.013	-0.022	19.777	0.005	0.005	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.059	-0.029	22.634	0.021	0.021	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.004	-0.004	19.034	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.802	0.919	21.740	0.296	0.296	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.007	-0.017	21.449	0.044	0.044	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.024	0.025	19.865	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.018	-0.009	17.648	0.065	0.065	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.037	0.017	18.367	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.064	0.025	19.371	0.048	0.048	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.038	-0.025	20.288	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.010	-0.019	19.021	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.025	0.028	18.982	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.004	0.004	19.704	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.015	-0.003	23.116	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.006	-0.014	17.924	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.041	0.025	21.788	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.009	0.015	23.153	0.028	0.028	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.003	0.008	25.291	0.027	0.027	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.005	-0.022	19.875	0.020	0.020	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.016	0.010	25.186	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.027	0.003	28.124	0.023	0.023	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.768	-0.865	27.511	-0.312	-0.312	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.086	-0.063	24.157	0.007	0.007	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.001	0.012	28.430	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.875	-0.950	30.840	-0.233	-0.233	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.040	-0.027	21.853	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.025	-0.014	24.582	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.819	-0.867	26.211	-0.247	-0.247	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.042	-0.031	25.380	0.045	0.045	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.006	-0.004	24.853	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.015	-0.008	22.674	0.037	0.037	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.026	0.036	22.958	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.006	-0.009	21.166	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.006	0.003	24.065	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.041	-0.035	24.913	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.017	-0.037	27.041	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.007	-0.013	29.118	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.001	-0.027	31.159	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.021	0.037	28.070	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.058	0.033	31.779	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.029	-0.004	34.194	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.827	-0.893	35.370	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.020	0.017	30.483	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.029	0.011	31.167	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.006	0.006	32.863	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.014	-0.003	30.190	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.013	-0.002	26.662	0.014	0.014	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.033	-0.011	29.472	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.003	-0.001	32.225	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.048	0.005	26.389	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.842	0.901	27.752	0.154	0.154	0.000	0.000	0.000	0.000
184	A	185	GLN	0	-0.029	-0.016	29.293	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.001	0.010	29.424	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.025	-0.003	25.337	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.027	-0.019	28.473	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.070	-0.043	31.174	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.738	-0.843	29.162	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.022	-0.016	31.726	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.060	-0.046	29.112	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.001	0.006	27.121	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.021	-0.026	29.332	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.001	0.000	31.374	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.024	0.020	27.399	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.833	-0.868	26.337	-0.183	-0.183	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.005	-0.033	21.624	0.015	0.015	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.068	-0.062	20.390	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.913	-0.955	23.820	-0.128	-0.128	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.025	-0.018	26.425	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.046	-0.012	25.856	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.063	0.048	22.826	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.016	-0.001	24.317	0.015	0.015	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.844	-0.942	23.192	0.040	0.040	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.044	-0.010	25.405	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.029	0.006	28.425	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.016	-0.010	20.163	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.025	-0.028	24.046	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.009	-0.011	25.006	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.000	0.003	25.412	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.898	0.943	18.749	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.029	-0.010	23.973	0.007	0.007	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.018	-0.008	26.726	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.075	0.021	25.006	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.036	0.000	22.295	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.039	-0.012	25.215	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.067	-0.032	27.204	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.001	-0.005	21.196	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.795	0.896	21.695	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.007	-0.010	27.878	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.841	-0.929	31.318	0.030	0.030	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.013	-0.006	34.040	0.011	0.011	0.000	0.000	0.000	0.000
223	A	224	GLN	0	0.035	0.022	27.042	0.010	0.010	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.011	0.008	28.712	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.027	-0.024	31.850	0.009	0.009	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.790	0.865	32.687	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.020	0.012	29.612	0.009	0.009	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.016	-0.016	27.658	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.012	0.014	33.731	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.892	0.940	37.135	-0.061	-0.061	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.030	0.027	36.055	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.001	-0.004	36.903	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.838	0.930	33.560	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.067	-0.065	36.658	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.878	-0.924	36.153	0.134	0.134	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.022	0.008	37.290	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.035	-0.029	37.349	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.003	-0.015	38.604	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	TRP	0	-0.054	-0.017	39.324	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.040	0.019	35.204	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.855	-0.884	31.790	0.115	0.115	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.003	-0.003	34.394	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.027	-0.020	36.029	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.033	0.012	32.368	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.021	0.012	30.855	0.010	0.010	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.785	-0.888	30.186	0.071	0.071	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.025	-0.008	30.194	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.037	-0.012	22.619	0.007	0.007	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.004	0.002	25.662	0.009	0.009	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.021	-0.022	26.034	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.059	-0.018	20.715	0.014	0.014	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.011	-0.017	20.348	0.009	0.009	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.010	0.007	21.253	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.979	0.977	22.342	-0.219	-0.219	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.810	0.887	16.417	-0.500	-0.500	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.040	-0.026	16.928	0.020	0.020	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.009	0.006	17.207	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.853	-0.898	15.172	0.450	0.450	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.825	0.912	12.239	0.073	0.073	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.030	-0.008	13.389	-0.118	-0.118	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.687	-0.779	15.905	-0.215	-0.215	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.030	0.016	18.641	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.017	-0.020	22.262	0.011	0.011	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.027	-0.020	18.128	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.049	-0.024	20.188	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.028	-0.011	21.563	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	HIS	0	0.028	0.010	22.588	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.002	0.002	17.592	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.021	-0.014	22.138	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.862	0.923	24.941	0.191	0.191	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.017	0.005	23.289	0.006	0.006	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.035	-0.010	23.083	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.818	-0.892	25.637	-0.158	-0.158	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.054	-0.021	28.913	0.019	0.019	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.014	-0.012	27.105	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.755	-0.838	29.110	-0.168	-0.168	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.020	0.008	31.349	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.099	-0.083	32.289	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.012	0.004	30.880	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.008	-0.016	32.690	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.109	-0.068	31.708	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.911	-0.947	37.712	-0.130	-0.130	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.034	-0.041	39.809	0.007	0.007	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.049	0.018	35.936	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.897	0.958	37.470	0.114	0.114	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.842	-0.899	39.041	-0.176	-0.176	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.006	-0.001	34.251	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.001	-0.017	33.460	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.017	-0.018	35.561	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.817	0.923	32.100	0.256	0.256	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.013	0.014	31.303	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.771	0.879	32.449	0.211	0.211	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.024	0.036	28.624	0.010	0.010	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.762	0.875	30.161	0.161	0.161	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.010	-0.032	28.735	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.003	-0.005	27.179	0.028	0.028	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.049	-0.021	27.878	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.019	-0.005	27.075	0.017	0.017	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.016	0.003	28.651	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.020	0.008	27.650	0.009	0.009	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.046	-0.034	30.611	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.017	-0.032	31.760	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.770	-0.871	28.046	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.033	-0.037	29.970	0.000	0.000	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.043	-0.016	25.973	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.050	-0.040	25.563	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.856	0.928	30.018	0.055	0.055	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.082	0.032	33.325	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.010	0.004	35.108	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.812	-0.904	33.284	-0.103	-0.103	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.024	0.030	29.701	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	313	TYR	0	-0.036	-0.047	33.486	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.805	0.895	36.516	0.096	0.096	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.001	-0.011	32.633	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.833	0.914	34.737	0.087	0.087	0.000	0.000	0.000	0.000
316	A	317	GLN	0	0.019	0.012	35.993	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.023	-0.014	36.918	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.044	0.022	32.076	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.804	-0.887	36.510	-0.100	-0.100	0.000	0.000	0.000	0.000
320	A	321	GLN	0	-0.100	-0.052	39.620	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	SER	0	-0.020	-0.029	38.238	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	GLY	0	-0.050	-0.009	39.590	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.000	0.008	33.429	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.768	-0.869	34.344	-0.137	-0.137	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.047	-0.014	32.595	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	327	HIS	0	-0.068	-0.039	32.161	0.020	0.020	0.000	0.000	0.000	0.000
327	A	328	PHE	0	0.010	0.001	31.959	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	329	TYR	0	-0.002	-0.014	30.894	0.017	0.017	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.835	-0.913	32.092	-0.066	-0.066	0.000	0.000	0.000	0.000
330	A	331	PHE	0	0.022	0.012	27.548	0.005	0.005	0.000	0.000	0.000	0.000
331	A	332	PRO	0	-0.006	0.023	32.326	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	333	SER	0	0.029	-0.029	28.223	0.009	0.009	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.760	-0.852	29.833	0.052	0.052	0.000	0.000	0.000	0.000
334	A	335	TYR	0	0.055	0.022	24.624	0.005	0.005	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.004	0.004	26.167	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	337	HIS	0	-0.036	-0.009	23.930	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.787	-0.900	20.773	0.007	0.007	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.019	-0.001	21.873	0.010	0.010	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.023	0.016	18.538	0.008	0.008	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.030	-0.008	16.167	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.041	-0.022	18.670	0.049	0.049	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.839	-0.886	21.409	0.051	0.051	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.001	-0.028	19.926	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.910	-0.954	23.322	0.076	0.076	0.000	0.000	0.000	0.000
345	A	346	GLN	0	-0.105	-0.064	26.937	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	347	PHE	0	-0.002	-0.015	23.370	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.817	-0.857	23.233	0.010	0.010	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.818	0.893	24.301	0.034	0.034	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.822	0.913	26.425	0.063	0.063	0.000	0.000	0.000	0.000
350	A	351	ILE	0	0.060	0.036	20.056	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.813	0.879	22.406	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.800	-0.887	24.079	-0.087	-0.087	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.007	0.006	26.005	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.000	-0.009	19.596	-0.024	-0.024	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.003	0.006	23.512	-0.017	-0.017	0.000	0.000	0.000	0.000
356	A	357	GLY	0	0.043	0.022	26.165	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	358	ASN	0	-0.074	-0.024	29.048	0.013	0.013	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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