FMO DATABASE

FMODB ID: YNQG2

Calculation Name: 1VLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VLO

Chain ID: A

ChEMBL ID:

UniProt ID: P27248

Base Structure: X-ray

Registration Date: 2023-09-26

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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5839109.783814
FMO2-HF: Nuclear repulsion	5697177.680008
FMO2-HF: Total energy	-141932.103806
FMO2-MP2: Total energy	-142342.351543

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:GLN)

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

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.
-15.167	-7.994	9.396	-5.355	-11.217	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.007

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	PRO	0	0.047	0.011	2.807	-4.321	-0.810	0.333	-1.881	-1.964	-0.005
4	A	7	LEU	0	-0.015	0.010	5.182	0.567	0.719	-0.001	-0.004	-0.147	0.000
5	A	8	TYR	0	-0.017	-0.006	2.404	-5.686	-4.903	7.874	-2.259	-6.398	-0.014
6	A	9	GLU	-1	-0.854	-0.910	4.635	-0.483	-0.344	-0.001	-0.015	-0.123	0.000
7	A	10	GLN	0	0.061	0.014	6.811	0.165	0.165	0.000	0.000	0.000	0.000
8	A	11	HIS	0	0.006	0.011	6.310	0.507	0.507	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.061	-0.047	5.959	0.364	0.364	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.028	-0.012	8.724	0.324	0.324	0.000	0.000	0.000	0.000
11	A	14	CYS	0	-0.064	-0.004	11.408	0.203	0.203	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.013	0.007	12.222	0.096	0.096	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.037	-0.012	8.865	0.126	0.126	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.832	0.910	10.233	0.680	0.680	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.039	-0.010	4.976	0.243	0.243	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.024	-0.009	8.955	0.258	0.258	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.815	-0.913	8.078	0.646	0.646	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.046	-0.023	7.807	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	22	HIS	0	0.010	0.001	8.121	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.005	0.005	7.035	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.019	-0.005	2.732	-2.055	-0.072	1.191	-1.082	-2.093	-0.015
22	A	25	MET	0	-0.029	-0.019	3.980	-1.489	-1.157	0.000	-0.046	-0.286	0.000
23	A	26	MET	0	-0.006	-0.003	4.280	-2.309	-2.036	0.000	-0.068	-0.206	0.000
24	A	27	PRO	0	0.033	0.008	6.816	0.299	0.299	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.018	0.026	10.078	0.158	0.158	0.000	0.000	0.000	0.000
26	A	29	HIS	0	-0.065	-0.041	13.323	0.065	0.065	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.003	-0.025	10.772	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.045	-0.027	14.895	0.035	0.035	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.074	-0.054	18.013	0.064	0.064	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.085	0.029	18.891	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.000	0.010	20.276	0.011	0.011	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.839	-0.903	22.707	-0.355	-0.355	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.778	-0.910	16.950	-0.727	-0.727	0.000	0.000	0.000	0.000
34	A	37	HIS	0	0.021	0.030	20.937	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.017	-0.016	22.911	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.008	0.022	22.531	0.019	0.019	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.009	0.007	20.775	0.013	0.013	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.703	0.817	23.940	0.330	0.330	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.088	-0.055	27.287	0.026	0.026	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.829	-0.895	26.970	-0.334	-0.334	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.000	0.004	23.381	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.031	0.013	20.509	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.061	-0.021	15.304	0.025	0.025	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.002	-0.002	13.610	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.701	-0.800	7.642	-2.764	-2.764	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.036	-0.037	10.328	0.065	0.065	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.035	-0.002	7.030	0.296	0.296	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.015	0.009	6.024	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.063	-0.022	7.152	0.342	0.342	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.012	0.015	10.161	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.021	0.007	11.646	0.144	0.144	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.014	-0.005	14.316	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.793	-0.852	17.012	-0.332	-0.332	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.022	-0.011	20.057	0.023	0.023	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.863	0.913	23.203	0.120	0.120	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.126	0.070	26.198	0.013	0.013	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.043	-0.023	29.835	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.815	0.894	32.270	0.047	0.047	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.020	-0.007	26.500	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.737	0.820	29.277	0.120	0.120	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.826	-0.886	31.400	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.050	0.025	24.769	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.003	-0.009	24.840	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.766	0.871	28.829	0.083	0.083	0.000	0.000	0.000	0.000
65	A	68	TYR	0	0.017	0.036	30.856	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.036	-0.018	23.800	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.023	-0.006	24.564	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.068	0.051	28.364	0.010	0.010	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.042	0.030	29.390	0.017	0.017	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.727	-0.860	31.029	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.031	0.010	28.225	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.018	0.000	31.254	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.867	0.931	33.061	0.133	0.133	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.039	-0.001	28.067	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.004	-0.004	32.390	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.900	0.949	33.585	0.141	0.141	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.007	-0.009	30.953	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.063	0.031	27.482	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.744	0.890	27.422	0.195	0.195	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.043	0.010	24.856	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.079	-0.046	26.253	0.012	0.012	0.000	0.000	0.000	0.000
82	A	85	TYR	0	-0.030	-0.037	22.881	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.011	-0.033	24.639	0.028	0.028	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.074	0.049	24.243	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	88	MET	0	-0.032	0.013	20.739	0.008	0.008	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.023	0.011	25.060	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.001	-0.010	26.905	0.007	0.007	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.030	-0.009	28.610	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.027	-0.009	31.605	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.026	0.017	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.003	0.011	29.214	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.021	-0.019	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.021	0.006	21.044	0.009	0.009	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.728	-0.833	17.333	-0.280	-0.280	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.914	-0.938	20.462	-0.249	-0.249	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.019	0.017	19.603	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.026	-0.017	19.896	0.028	0.028	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.009	0.000	20.882	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.007	-0.015	19.936	0.005	0.005	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.040	-0.031	24.793	0.007	0.007	0.000	0.000	0.000	0.000
101	A	104	PHE	0	-0.044	-0.008	22.836	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.021	0.011	28.580	0.016	0.016	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.743	-0.834	30.203	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.842	-0.907	30.151	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.049	-0.019	22.456	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.045	0.018	25.131	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.834	0.906	18.593	0.390	0.390	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.012	0.010	19.120	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.010	-0.013	14.636	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.037	0.027	14.104	0.041	0.041	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.020	-0.016	12.934	-0.172	-0.172	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.049	0.021	8.021	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.051	-0.018	10.176	0.123	0.123	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.059	-0.042	12.841	0.054	0.054	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.774	0.832	9.443	0.580	0.580	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.825	-0.905	11.567	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.756	0.883	14.749	0.101	0.101	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.786	-0.924	16.835	-0.151	-0.151	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.014	0.004	13.708	0.002	0.002	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.040	0.008	17.886	0.017	0.017	0.000	0.000	0.000	0.000
121	A	124	TRP	0	0.061	0.011	20.310	0.015	0.015	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.002	-0.010	19.145	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	THR	0	0.006	-0.020	20.690	0.006	0.006	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.075	-0.034	23.354	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	HIS	1	0.815	0.900	25.887	0.045	0.045	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.061	0.045	25.123	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.921	-0.961	27.161	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.025	0.018	29.150	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.047	-0.035	30.199	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.031	-0.007	30.647	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.118	-0.044	25.320	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.904	-0.951	23.253	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.012	-0.021	18.851	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.002	0.000	17.967	0.023	0.023	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.023	0.001	12.526	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.736	0.821	14.029	0.420	0.420	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.735	-0.831	9.093	-0.846	-0.846	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.839	-0.882	9.467	-0.677	-0.677	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.070	-0.032	11.944	0.047	0.047	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.041	0.015	9.516	-0.310	-0.310	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.043	-0.036	10.616	0.328	0.328	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.003	0.002	11.749	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.006	0.014	14.211	0.133	0.133	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.019	-0.002	16.810	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.025	-0.014	19.619	0.080	0.080	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.103	0.032	22.073	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.069	-0.020	25.463	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.041	-0.035	27.976	0.028	0.028	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.013	-0.003	23.137	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.035	-0.024	24.503	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.014	0.009	26.487	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.841	0.903	24.203	0.382	0.382	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.029	0.027	22.491	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.006	0.002	23.675	0.005	0.005	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.082	-0.054	25.530	0.021	0.021	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.004	0.002	20.481	0.019	0.019	0.000	0.000	0.000	0.000
157	A	160	PHE	0	-0.022	0.007	22.130	0.005	0.005	0.000	0.000	0.000	0.000
158	A	161	ASN	0	0.051	0.024	25.502	0.031	0.031	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.812	-0.918	27.884	-0.197	-0.197	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.022	-0.002	29.851	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.011	-0.020	22.982	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.815	0.899	27.879	0.232	0.232	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.017	-0.009	30.050	0.008	0.008	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.037	-0.015	28.720	0.006	0.006	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.012	-0.014	26.544	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.874	-0.921	29.960	-0.199	-0.199	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.015	-0.006	33.548	0.007	0.007	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.080	-0.018	26.035	0.016	0.016	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.898	0.942	30.978	0.175	0.175	0.000	0.000	0.000	0.000
170	A	173	PRO	0	0.037	0.013	28.810	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.013	-0.004	24.363	0.019	0.019	0.000	0.000	0.000	0.000
172	A	175	PHE	0	-0.001	0.008	26.877	0.032	0.032	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.021	0.010	23.864	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.000	0.009	24.451	0.028	0.028	0.000	0.000	0.000	0.000
175	A	178	GLN	0	0.008	0.003	20.187	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.014	0.004	23.956	0.033	0.033	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.011	0.005	24.512	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.825	-0.918	19.367	-0.333	-0.333	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.034	0.002	18.755	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	183	PHE	0	-0.022	-0.006	18.636	0.062	0.062	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.026	0.007	19.854	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.044	0.017	21.039	0.047	0.047	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.044	-0.032	22.867	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.033	-0.041	20.357	0.040	0.040	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.036	0.006	20.616	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.059	-0.049	18.212	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.066	0.009	20.595	0.006	0.006	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.045	0.021	22.953	0.021	0.021	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.840	-0.886	25.242	-0.258	-0.258	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.017	-0.002	26.332	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.030	0.001	23.690	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.002	0.000	21.928	0.036	0.036	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.877	-0.908	17.606	-0.621	-0.621	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.014	-0.009	17.408	0.069	0.069	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.008	0.008	14.895	-0.110	-0.110	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.016	-0.003	13.566	0.118	0.118	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.027	0.023	13.799	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.021	0.009	9.117	-0.260	-0.260	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.874	-0.941	10.264	-0.456	-0.456	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.793	0.884	12.494	0.358	0.358	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.007	0.011	9.894	0.004	0.004	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.047	0.012	10.121	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.845	-0.936	11.495	-0.455	-0.455	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.001	0.001	14.958	0.041	0.041	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.058	-0.005	12.372	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.800	0.890	14.251	0.622	0.622	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.058	0.032	16.098	0.035	0.035	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.009	-0.008	16.424	0.046	0.046	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.017	-0.008	15.940	0.032	0.032	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.918	-0.950	18.902	-0.408	-0.408	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.038	-0.005	21.671	0.043	0.043	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.007	-0.009	22.573	0.026	0.026	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.040	-0.010	19.531	0.026	0.026	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.948	0.982	19.391	0.475	0.475	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.027	0.023	14.409	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	219	CYS	0	-0.083	-0.029	15.599	0.106	0.106	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.031	0.014	13.316	-0.108	-0.108	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.008	-0.023	9.680	0.112	0.112	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.004	0.004	14.033	0.079	0.079	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.000	-0.004	17.406	0.050	0.050	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.942	0.986	14.655	0.709	0.709	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.809	-0.884	17.882	-0.288	-0.288	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.009	-0.032	19.662	0.030	0.030	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.057	-0.024	20.290	0.030	0.030	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.767	0.853	20.001	0.316	0.316	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.010	0.010	22.818	0.028	0.028	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.723	-0.853	25.058	-0.251	-0.251	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.017	0.001	25.432	0.021	0.021	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.036	-0.026	27.456	0.009	0.009	0.000	0.000	0.000	0.000
230	A	233	MET	0	-0.112	-0.027	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.049	0.010	23.721	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.009	0.020	16.723	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	236	TYR	0	0.009	-0.012	18.308	0.038	0.038	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.003	0.000	19.121	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	238	GLN	0	-0.043	-0.023	20.321	0.007	0.007	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.747	-0.824	23.429	-0.187	-0.187	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.036	-0.010	21.966	0.013	0.013	0.000	0.000	0.000	0.000
238	A	241	ASP	-1	-0.770	-0.868	23.495	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.741	-0.861	23.069	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.107	-0.073	26.195	0.005	0.005	0.000	0.000	0.000	0.000
241	A	244	ILE	0	-0.078	-0.024	27.999	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.048	0.016	29.019	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.051	0.015	28.966	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.051	-0.026	30.375	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.012	0.000	32.461	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.025	0.015	27.878	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.020	-0.014	28.869	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	251	MET	0	0.047	0.043	25.455	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.023	0.028	30.185	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	TRP	0	-0.037	-0.023	28.479	0.005	0.005	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.087	-0.057	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.001	0.012	31.522	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.068	-0.033	33.687	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	TRP	0	0.062	0.023	35.596	0.005	0.005	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.873	-0.911	38.533	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	259	PRO	0	-0.065	-0.048	38.732	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.029	-0.002	40.474	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.957	-0.972	41.178	-0.063	-0.063	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.734	0.849	32.255	0.101	0.101	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.846	-0.929	36.377	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.013	-0.020	32.180	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.031	-0.004	28.577	0.006	0.006	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.031	0.016	31.274	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.771	0.891	33.318	0.065	0.065	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.843	-0.940	36.166	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.026	-0.009	35.408	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.006	0.000	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	GLU	-1	-0.823	-0.897	36.384	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	272	VAL	0	0.050	0.031	39.959	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.014	-0.008	34.652	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	274	ARG	1	0.754	0.868	39.251	0.063	0.063	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.943	-0.961	40.505	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	276	HIS	0	-0.097	-0.049	42.191	0.005	0.005	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.014	0.015	41.432	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.061	-0.052	36.334	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.839	-0.910	34.492	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	280	LYS	1	0.815	0.912	35.338	0.082	0.082	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.015	0.013	28.862	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.056	-0.029	33.126	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.004	-0.003	32.819	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.008	0.000	33.414	0.011	0.011	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.024	-0.020	33.751	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.013	0.006	34.193	0.013	0.013	0.000	0.000	0.000	0.000
284	A	287	THR	0	0.056	0.020	36.028	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.893	-0.938	38.475	-0.100	-0.100	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.876	0.940	36.916	0.118	0.118	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.032	0.001	34.492	0.011	0.011	0.000	0.000	0.000	0.000
288	A	291	VAL	0	-0.024	-0.009	27.899	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	292	LEU	0	0.006	0.009	30.835	0.012	0.012	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.934	0.961	27.593	0.084	0.084	0.000	0.000	0.000	0.000
291	A	294	ASN	0	0.109	0.036	22.889	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.933	-0.966	25.545	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.097	-0.032	29.240	0.010	0.010	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.011	0.000	32.230	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.027	-0.012	34.667	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.830	0.882	37.443	0.051	0.051	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.008	-0.001	40.384	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	THR	0	0.010	0.002	44.172	0.003	0.003	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.722	-0.823	46.905	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.016	-0.021	48.369	0.002	0.002	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.074	-0.041	51.289	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	GLY	0	-0.012	0.010	51.663	0.003	0.003	0.000	0.000	0.000	0.000
303	A	306	ASN	0	-0.091	-0.058	48.080	0.004	0.004	0.000	0.000	0.000	0.000
304	A	307	GLN	0	-0.040	-0.021	46.384	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	308	HIS	0	-0.014	-0.016	42.127	0.002	0.002	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.838	-0.908	37.897	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.041	0.023	36.041	0.001	0.001	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.048	-0.012	30.370	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	ILE	0	-0.024	-0.012	28.468	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.031	-0.035	26.550	0.009	0.009	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.001	-0.033	24.171	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	315	GLY	0	-0.024	-0.002	25.753	0.003	0.003	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.043	0.019	24.040	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.023	0.002	26.800	0.022	0.022	0.000	0.000	0.000	0.000
315	A	318	SER	0	-0.017	-0.034	27.144	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	319	PRO	0	0.006	-0.009	24.998	0.015	0.015	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.030	-0.010	28.320	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.036	-0.011	30.535	0.013	0.013	0.000	0.000	0.000	0.000
319	A	322	GLY	0	-0.006	0.011	32.122	0.012	0.012	0.000	0.000	0.000	0.000
320	A	323	TYR	0	-0.043	-0.030	33.002	0.013	0.013	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.048	-0.015	30.534	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.005	-0.004	28.321	0.011	0.011	0.000	0.000	0.000	0.000
323	A	326	ALA	0	0.015	-0.003	29.103	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	327	LEU	0	0.016	0.035	26.294	0.007	0.007	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.015	0.002	29.669	0.003	0.003	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.856	0.933	29.508	0.076	0.076	0.000	0.000	0.000	0.000
327	A	330	VAL	0	0.012	0.005	33.088	0.006	0.006	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.074	0.035	36.824	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	GLU	-1	-0.777	-0.881	39.885	-0.082	-0.082	0.000	0.000	0.000	0.000
330	A	333	GLY	0	-0.024	-0.010	42.294	0.004	0.004	0.000	0.000	0.000	0.000
331	A	334	ILE	0	-0.061	-0.014	39.406	0.001	0.001	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.035	0.010	43.424	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	GLU	-1	-0.930	-0.985	43.164	-0.091	-0.091	0.000	0.000	0.000	0.000
334	A	337	THR	0	-0.101	-0.043	42.386	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.042	0.031	39.742	0.003	0.003	0.000	0.000	0.000	0.000
336	A	339	ILE	0	-0.013	0.001	41.402	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	340	VAL	0	0.040	0.028	35.689	0.000	0.000	0.000	0.000	0.000	0.000
338	A	341	GLN	0	0.019	-0.001	37.130	0.003	0.003	0.000	0.000	0.000	0.000
339	A	342	ILE	0	0.004	-0.009	34.704	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.823	0.887	37.181	0.099	0.099	0.000	0.000	0.000	0.000
341	A	344	ASN	0	-0.026	-0.014	38.890	0.005	0.005	0.000	0.000	0.000	0.000
342	A	345	ARG	1	0.951	0.983	40.798	0.068	0.068	0.000	0.000	0.000	0.000
343	A	346	GLU	-1	-0.878	-0.934	41.158	-0.058	-0.058	0.000	0.000	0.000	0.000
344	A	347	MET	0	-0.054	-0.030	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	348	PRO	0	0.031	0.011	40.518	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	349	VAL	0	-0.037	-0.011	36.917	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.931	0.975	39.611	0.122	0.122	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.027	0.020	38.359	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	352	THR	0	-0.062	-0.048	35.442	0.001	0.001	0.000	0.000	0.000	0.000
350	A	353	LYS	1	0.995	0.988	36.062	0.128	0.128	0.000	0.000	0.000	0.000
351	A	354	PRO	0	0.042	0.042	31.150	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	355	VAL	0	-0.001	-0.013	30.703	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.039	-0.007	29.779	0.013	0.013	0.000	0.000	0.000	0.000
354	A	357	VAL	0	-0.024	-0.026	29.476	0.010	0.010	0.000	0.000	0.000	0.000
355	A	358	ARG	1	0.918	0.957	29.641	0.217	0.217	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.051	-0.020	29.985	0.019	0.019	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.079	0.046	30.238	0.012	0.012	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.800	0.892	31.581	0.173	0.173	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.075	0.041	33.598	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	363	VAL	0	0.017	0.008	34.006	0.008	0.008	0.000	0.000	0.000	0.000
361	A	364	ALA	0	0.029	-0.001	36.609	0.005	0.005	0.000	0.000	0.000	0.000
362	A	365	GLY	0	-0.007	0.006	39.565	0.005	0.005	0.000	0.000	0.000	0.000
363	A	366	LEU	0	-0.038	-0.018	35.049	0.006	0.006	0.000	0.000	0.000	0.000
364	A	367	CYS	0	-0.041	0.006	39.160	-0.003	-0.003	0.000	0.000	0.000	0.000

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