FMO DATABASE

FMODB ID: VQ9Z1

Calculation Name: 1BQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZF13

Base Structure: X-ray

Registration Date: 2023-09-23

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4568151.692723
FMO2-HF: Nuclear repulsion	4452047.784573
FMO2-HF: Total energy	-116103.90815
FMO2-MP2: Total energy	-116445.392666

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-22.457	-21.102	12.142	-7.35	-6.146	-0.056

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / 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	3	GLY	0	0.050	0.009	3.454	-1.036	1.738	0.011	-1.526	-1.259	0.007
4	A	4	LEU	0	-0.065	-0.036	6.046	0.445	0.445	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.036	0.000	8.823	-0.155	-0.155	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.007	-0.002	10.780	0.211	0.211	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.869	0.951	13.179	0.439	0.439	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.054	-0.038	15.866	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.076	0.046	18.904	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.755	0.857	18.648	0.296	0.296	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.041	0.023	13.752	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.056	-0.036	13.168	0.121	0.121	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.684	-0.838	11.049	-0.533	-0.533	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.058	0.034	6.791	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.051	-0.036	8.612	0.081	0.081	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.051	-0.032	11.473	0.060	0.060	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.029	-0.007	13.744	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.797	-0.869	15.156	-0.334	-0.334	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.020	-0.018	15.684	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.015	0.006	17.623	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.023	-0.001	17.735	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.824	0.886	21.292	0.254	0.254	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.044	0.016	23.667	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.003	0.006	24.660	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.038	0.022	24.666	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.049	0.015	24.869	0.025	0.025	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.014	0.013	25.660	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.026	-0.039	23.632	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.094	-0.071	25.707	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.046	-0.028	27.088	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.064	-0.027	29.634	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.017	0.024	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.020	-0.025	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.011	0.018	30.518	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.013	-0.006	25.721	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.013	0.000	26.614	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.038	0.025	27.478	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.023	-0.018	20.792	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.013	0.002	24.763	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.840	-0.920	26.362	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.022	0.001	24.768	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.770	0.865	21.118	0.179	0.179	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.108	-0.061	25.474	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.042	0.038	28.917	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.022	-0.017	27.167	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.020	-0.004	24.410	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.043	-0.029	20.266	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.011	-0.026	18.422	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.007	0.017	19.813	0.036	0.036	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.782	0.881	19.981	0.305	0.305	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.017	-0.021	20.176	0.044	0.044	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.002	0.023	21.402	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.016	-0.009	18.549	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.001	-0.016	22.848	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.006	-0.027	22.208	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.069	-0.043	23.499	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.073	-0.012	26.424	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.870	0.947	28.720	0.191	0.191	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.000	-0.001	28.493	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.007	-0.002	29.103	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.823	0.891	22.257	0.202	0.202	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.022	0.038	21.885	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.042	0.024	21.215	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.086	0.027	17.337	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.008	-0.014	18.251	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.842	-0.890	20.539	-0.197	-0.197	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.055	0.023	15.742	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.025	0.008	16.085	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.025	-0.009	17.119	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.039	0.030	18.507	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.030	0.015	12.804	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.084	-0.047	16.188	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.033	0.016	17.550	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.039	-0.014	14.925	0.085	0.085	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.821	0.898	10.548	0.299	0.299	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.074	-0.036	16.419	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.039	-0.024	19.599	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.778	0.865	17.945	0.094	0.094	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.007	0.015	18.371	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.011	-0.001	13.246	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.006	0.010	15.143	-0.098	-0.098	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.006	0.010	14.528	0.083	0.083	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.749	-0.862	17.462	-0.383	-0.383	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.019	0.013	19.471	0.040	0.040	0.000	0.000	0.000	0.000
85	A	86	HIS	1	0.939	0.930	21.792	0.275	0.275	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.759	-0.853	25.394	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.037	-0.020	23.716	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.071	-0.032	26.776	0.008	0.008	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.061	0.027	29.237	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.010	0.008	29.437	0.020	0.020	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.018	0.012	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.907	-0.937	34.425	-0.140	-0.140	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.073	-0.034	33.118	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.032	-0.024	34.750	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.028	0.001	34.168	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.002	0.026	30.261	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.006	-0.005	25.174	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.033	0.003	25.933	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.093	0.027	21.314	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.855	-0.910	21.187	-0.363	-0.363	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.038	0.017	21.391	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.001	0.014	20.433	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.009	-0.011	16.099	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.857	-0.909	17.076	-0.338	-0.338	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.046	-0.042	18.492	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.002	-0.016	13.992	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.000	-0.012	13.738	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.875	-0.907	14.612	-0.196	-0.196	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.038	-0.017	14.557	0.053	0.053	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.909	0.953	8.502	0.597	0.597	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.074	-0.036	9.989	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.048	-0.026	11.208	0.075	0.075	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.017	0.022	9.761	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.037	-0.033	4.863	-0.260	-0.260	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.046	-0.014	4.636	0.804	0.903	-0.001	-0.005	-0.093	0.000
116	A	117	GLU	-1	-0.781	-0.877	5.679	-0.155	-0.155	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.795	-0.899	4.070	-4.365	-3.867	0.001	-0.124	-0.375	0.000
118	A	119	ASP	-1	-0.908	-0.957	6.309	-0.586	-0.586	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.049	-0.044	8.154	0.303	0.303	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.028	-0.002	10.207	0.181	0.181	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.015	0.002	10.729	-0.257	-0.257	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.011	0.002	10.499	0.125	0.125	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.040	-0.019	14.083	0.024	0.024	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.024	-0.003	16.044	0.053	0.053	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.054	0.010	18.207	0.027	0.027	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.022	-0.005	21.883	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.847	-0.907	24.587	-0.220	-0.220	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.023	-0.009	24.348	0.024	0.024	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.031	-0.055	26.179	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.043	0.033	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.019	-0.040	33.813	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.811	-0.868	36.147	-0.146	-0.146	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.010	-0.017	35.693	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.034	-0.012	35.806	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.035	-0.044	32.012	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.026	0.019	31.269	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.054	-0.027	31.140	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.022	-0.008	29.220	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.037	0.018	23.900	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.029	0.023	25.027	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.025	0.020	23.870	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.840	-0.894	23.561	-0.283	-0.283	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.020	-0.027	20.260	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.013	-0.025	19.529	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.029	-0.002	18.664	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.006	-0.004	18.493	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.036	0.011	14.360	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.057	-0.034	13.907	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.784	0.866	14.368	0.342	0.342	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.005	0.007	11.884	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.766	0.856	8.533	1.649	1.649	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.026	0.001	9.650	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.048	-0.018	11.492	0.111	0.111	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.029	-0.018	7.317	0.191	0.191	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.006	0.015	5.784	-0.681	-0.681	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.871	-0.934	1.826	-16.691	-18.707	12.131	-5.695	-4.419	-0.063
157	A	158	HIS	0	-0.007	-0.012	5.655	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.005	-0.007	7.876	0.323	0.323	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.055	-0.019	11.145	0.093	0.093	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.011	-0.008	13.762	0.075	0.075	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.021	-0.007	17.347	0.024	0.024	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.710	-0.843	20.217	-0.359	-0.359	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.029	0.017	23.763	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.020	0.015	27.070	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.034	-0.016	29.922	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.031	-0.038	31.520	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.039	0.033	28.599	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.044	0.018	29.514	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.701	-0.814	30.164	-0.230	-0.230	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.041	0.018	32.217	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.059	-0.037	34.305	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.080	-0.051	32.889	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.002	0.010	29.648	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.017	-0.011	25.453	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.809	0.892	27.619	0.174	0.174	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.065	-0.041	29.447	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.059	-0.023	27.764	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.046	0.025	24.135	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.871	-0.926	23.103	-0.293	-0.293	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.046	-0.032	23.056	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.007	0.009	19.974	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.047	-0.013	15.797	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.037	-0.019	18.070	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.092	-0.048	18.643	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.657	-0.776	12.437	-1.245	-1.245	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.032	-0.024	12.980	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.098	-0.074	8.529	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.040	0.032	11.300	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	ASN	0	0.005	0.016	8.810	0.278	0.278	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.034	-0.014	12.321	-0.101	-0.101	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.010	-0.013	15.421	0.069	0.069	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.006	0.000	18.133	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.019	-0.019	21.686	0.016	0.016	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.037	-0.011	23.512	0.010	0.010	0.000	0.000	0.000	0.000
195	A	196	HIS	1	0.768	0.878	25.094	0.287	0.287	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.052	-0.032	29.371	0.013	0.013	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.067	-0.006	30.731	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.061	0.027	35.635	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.108	-0.033	36.301	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.090	-0.071	33.136	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	SER	0	0.071	0.055	37.664	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.053	-0.025	40.793	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.103	0.046	39.265	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.029	-0.019	38.630	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.005	-0.005	37.069	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.040	0.026	33.768	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.015	-0.027	33.915	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.048	-0.018	34.270	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.025	-0.043	28.502	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.024	0.004	28.743	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.812	-0.908	29.347	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.043	0.007	29.145	0.012	0.012	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.021	-0.003	24.563	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.003	0.006	26.200	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.056	-0.041	27.002	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.043	-0.008	27.101	0.008	0.008	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.021	0.007	23.691	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.053	-0.025	21.911	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.007	0.007	18.132	0.021	0.021	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.021	-0.023	20.896	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.038	-0.012	19.991	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.027	0.010	23.458	0.005	0.005	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.000	-0.006	24.141	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.787	-0.865	24.804	-0.258	-0.258	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.002	-0.004	28.158	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.056	0.022	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.042	-0.034	34.927	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.818	-0.894	38.164	-0.104	-0.104	0.000	0.000	0.000	0.000
229	A	230	HIS	0	-0.090	-0.042	41.571	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	DSN	0	-0.082	-0.045	40.373	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.900	-0.968	40.003	-0.123	-0.123	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.000	-0.006	39.728	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.140	-0.079	41.397	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.026	0.005	36.608	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.765	-0.874	38.591	-0.121	-0.121	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.781	-0.918	35.500	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.848	-0.900	35.845	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.089	-0.074	36.618	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.026	-0.014	31.798	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.055	-0.004	31.854	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.007	-0.008	32.140	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.763	-0.824	32.971	-0.150	-0.150	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.003	0.001	28.132	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.854	-0.916	28.227	-0.190	-0.190	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.664	0.789	29.529	0.148	0.148	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.057	-0.028	28.628	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.825	0.916	23.357	0.199	0.199	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.019	0.023	24.053	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.038	0.025	22.566	0.016	0.016	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.048	-0.056	23.538	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.034	-0.020	21.355	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.058	0.035	25.946	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	TRP	0	-0.032	-0.024	27.129	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.053	-0.002	30.018	0.012	0.012	0.000	0.000	0.000	0.000
255	A	256	TRP	0	0.001	0.004	29.056	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.016	-0.027	31.079	0.014	0.014	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.018	0.001	32.899	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.066	-0.035	33.821	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.036	0.019	35.964	0.008	0.008	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.027	0.016	38.204	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.027	-0.032	40.545	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.006	-0.007	35.838	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.870	-0.922	37.857	-0.101	-0.101	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.020	0.002	38.697	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.047	-0.019	34.200	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.748	-0.829	34.868	-0.139	-0.139	0.000	0.000	0.000	0.000
267	A	268	MET	0	-0.076	-0.001	30.462	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.032	0.024	33.592	0.007	0.007	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.007	0.003	36.259	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.038	-0.030	37.971	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.052	-0.035	30.781	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.851	-0.913	34.338	-0.080	-0.080	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.034	0.000	33.504	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.948	-0.955	34.292	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.124	-0.059	37.448	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.013	0.016	34.379	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.016	-0.017	38.074	0.006	0.006	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.004	-0.018	39.207	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	TRP	0	-0.016	-0.002	33.121	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.080	0.031	34.747	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.912	-0.974	35.106	-0.098	-0.098	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.756	0.865	35.857	0.125	0.125	0.000	0.000	0.000	0.000
283	A	284	ILE	0	-0.019	-0.003	30.113	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.005	-0.003	28.401	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	286	TYR	0	-0.025	-0.043	32.810	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.016	0.019	35.754	0.008	0.008	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.002	-0.018	35.681	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.011	0.002	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.103	0.075	31.682	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.009	0.005	26.778	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.034	0.027	28.667	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.077	-0.036	30.542	0.007	0.007	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.086	-0.054	28.392	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.012	0.013	24.635	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.860	0.926	22.168	0.171	0.171	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.792	-0.854	19.111	-0.164	-0.164	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.030	0.031	15.030	0.010	0.010	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.018	-0.029	14.276	0.046	0.046	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.009	0.002	9.659	0.086	0.086	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.027	-0.003	13.310	0.066	0.066	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.103	-0.036	15.293	0.082	0.082	0.000	0.000	0.000	0.000

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