FMO DATABASE

FMODB ID: 8572Y

Calculation Name: 1VHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VHV

Chain ID: A

ChEMBL ID:

UniProt ID: O29866

Base Structure: X-ray

Registration Date: 2023-06-22

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3161381.53022
FMO2-HF: Nuclear repulsion	3063121.093703
FMO2-HF: Total energy	-98260.436517
FMO2-MP2: Total energy	-98547.220785

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-22.114	-26.516	30.691	-13.986	-12.3	-0.104

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.048

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	2	LEU	0	0.033	0.041	3.844	-3.006	-0.549	-0.036	-1.430	-0.991	0.000
4	A	3	THR	0	-0.056	-0.044	6.547	0.700	0.700	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.036	0.018	9.808	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.007	-0.021	13.053	0.100	0.100	0.000	0.000	0.000	0.000
7	A	6	GLY	0	-0.002	0.013	15.691	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.022	-0.026	19.431	0.001	0.001	0.000	0.000	0.000	0.000
9	A	8	GLY	0	-0.016	0.003	21.459	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.010	-0.050	24.732	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	10	TRP	0	0.006	0.033	27.942	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.793	-0.913	27.879	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.037	0.004	24.304	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.830	0.920	24.008	0.101	0.101	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.780	-0.867	25.869	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.067	-0.006	17.688	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.020	0.005	19.708	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.063	0.016	20.432	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.947	0.968	16.443	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.044	0.009	16.158	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.010	0.017	15.901	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.955	-0.983	15.479	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.018	-0.012	11.891	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.017	0.011	11.507	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.901	0.936	12.907	0.072	0.072	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.964	-0.982	9.884	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.066	-0.004	8.018	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.840	-0.909	5.110	-3.240	-3.189	-0.001	0.001	-0.050	0.000
29	A	28	GLU	-1	-0.909	-0.948	8.242	-1.670	-1.670	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.021	0.011	9.629	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.040	-0.034	9.766	0.077	0.077	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.041	0.028	14.314	0.025	0.025	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.708	-0.785	17.513	-0.233	-0.233	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.002	-0.038	20.016	0.019	0.019	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.002	-0.003	22.232	0.022	0.022	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.074	-0.082	21.670	0.029	0.029	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.025	-0.033	24.477	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.958	0.979	25.621	0.111	0.111	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.047	-0.003	24.631	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.055	-0.016	27.620	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	SER	0	0.017	0.009	25.833	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.001	0.024	26.891	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.046	0.010	20.502	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.877	-0.950	23.180	-0.249	-0.249	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.829	-0.908	25.141	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.072	-0.037	19.791	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.865	-0.933	20.126	-0.380	-0.380	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.950	-0.970	21.682	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.084	-0.038	21.599	0.018	0.018	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.057	-0.052	17.744	0.006	0.006	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.009	0.011	18.809	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.783	0.898	12.464	0.643	0.643	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.852	0.926	11.674	0.933	0.933	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.022	-0.022	16.206	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.026	-0.011	15.403	0.033	0.033	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.884	-0.953	16.833	-0.320	-0.320	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.116	-0.048	14.202	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.862	-0.941	18.846	-0.225	-0.225	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.820	0.896	19.991	0.159	0.159	0.000	0.000	0.000	0.000
60	A	59	SER	0	0.008	-0.002	20.420	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.917	-0.951	16.314	-0.441	-0.441	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.076	-0.037	15.787	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.890	-0.944	17.219	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.829	-0.905	17.760	-0.208	-0.208	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.043	-0.038	17.080	0.013	0.013	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.035	0.023	13.642	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.039	-0.030	11.656	-0.130	-0.130	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.917	0.955	10.733	0.536	0.536	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.077	0.049	9.549	-0.226	-0.226	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.011	-0.013	6.993	-0.411	-0.411	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.906	-0.945	5.865	-1.349	-1.349	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.850	0.921	6.454	1.257	1.257	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.044	0.028	3.930	-1.867	-0.742	0.001	-0.638	-0.488	-0.002
74	A	73	LYS	1	0.870	0.946	1.692	-5.303	-16.896	23.429	-8.071	-3.764	-0.056
75	A	74	SER	0	-0.064	-0.027	2.495	-2.981	-1.753	1.902	-0.852	-2.277	-0.019
76	A	75	LYS	1	0.878	0.935	2.774	3.121	3.900	1.011	-0.297	-1.493	-0.002
77	A	76	SER	0	0.017	0.010	2.227	-3.914	-3.752	4.173	-2.141	-2.195	-0.028
78	A	77	VAL	0	0.016	0.006	4.221	0.524	0.691	-0.001	-0.019	-0.147	0.000
79	A	78	VAL	0	0.032	0.017	6.667	0.298	0.298	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.024	-0.009	10.128	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.046	-0.037	12.945	0.088	0.088	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.016	-0.010	16.270	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.047	0.037	19.199	0.024	0.024	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.028	0.006	22.878	0.012	0.012	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.790	-0.927	21.058	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.011	-0.020	16.795	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	MET	0	-0.065	-0.023	15.371	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.009	0.004	19.850	0.019	0.019	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.046	0.059	21.601	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.044	-0.051	21.965	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.040	0.014	18.728	0.016	0.016	0.000	0.000	0.000	0.000
92	A	91	HIS	0	0.056	0.000	15.910	0.010	0.010	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.016	-0.004	15.321	0.015	0.015	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.012	-0.005	15.928	0.048	0.048	0.000	0.000	0.000	0.000
95	A	94	ILE	0	0.044	0.026	11.179	0.022	0.022	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.932	0.983	11.305	-0.277	-0.277	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.027	-0.014	11.562	0.125	0.125	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.791	-0.877	11.629	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.016	-0.011	7.281	0.041	0.041	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.864	-0.929	8.192	0.953	0.953	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.899	0.943	10.173	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.778	0.893	8.514	0.153	0.153	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.004	0.010	7.877	0.009	0.009	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.024	-0.003	2.724	-0.005	0.998	0.214	-0.481	-0.735	0.003
105	A	104	LYS	1	0.932	0.976	4.331	-3.238	-3.019	-0.001	-0.058	-0.160	0.000
106	A	105	THR	0	0.004	-0.007	5.794	-0.709	-0.709	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.918	0.950	8.442	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.009	0.014	11.158	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.085	-0.032	13.542	0.070	0.070	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.016	-0.004	16.534	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.009	0.016	19.972	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.005	0.011	22.447	0.014	0.014	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.075	0.026	25.661	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.103	0.041	27.401	0.007	0.007	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.058	-0.050	28.425	0.008	0.008	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.013	0.005	29.616	0.008	0.008	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.020	0.015	31.983	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.007	-0.004	33.544	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.020	0.017	35.722	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.010	0.015	36.605	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.008	0.006	36.538	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.031	-0.027	39.894	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.041	0.014	41.403	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.056	-0.030	40.737	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	HIS	0	-0.053	-0.039	40.372	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	ASN	0	0.093	0.021	33.295	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.056	-0.035	36.857	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.780	0.894	38.107	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.009	0.007	36.217	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.010	0.006	37.062	0.005	0.005	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.908	0.951	34.340	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.044	0.027	32.151	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.055	-0.033	34.085	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.036	0.024	31.033	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.043	-0.021	34.272	0.002	0.002	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.009	0.001	35.106	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	TRP	0	0.009	-0.024	36.011	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.043	-0.002	34.809	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.861	0.919	39.719	0.030	0.030	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.042	0.006	37.895	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.069	0.039	40.869	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.042	-0.015	35.828	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.057	0.016	37.977	0.005	0.005	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.101	0.049	39.551	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.024	-0.012	41.238	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.084	-0.030	36.765	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ILE	0	0.040	0.034	39.887	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.834	0.906	42.309	0.011	0.011	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.006	0.011	41.041	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.014	0.009	38.013	0.007	0.007	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.992	0.995	41.990	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.177	-0.093	44.459	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.000	-0.011	40.277	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.827	-0.879	44.730	0.014	0.014	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.004	0.008	40.471	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.006	-0.012	40.127	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.002	-0.006	38.072	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.024	0.039	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.045	-0.033	35.744	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.027	0.003	29.895	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.008	-0.019	33.849	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.802	-0.899	33.071	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.040	-0.001	27.846	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.033	0.010	27.175	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	164	PRO	0	-0.008	-0.028	32.449	0.008	0.008	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.895	-0.951	33.601	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.042	-0.025	33.119	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.064	0.002	35.225	0.006	0.006	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.042	-0.031	37.837	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.039	-0.006	40.528	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.026	-0.008	42.444	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	HIS	0	0.116	0.059	42.069	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.055	0.024	40.549	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.024	-0.017	42.405	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.926	-0.963	45.865	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.036	-0.010	41.156	0.005	0.005	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.022	-0.005	41.709	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.036	-0.020	45.371	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.023	-0.005	47.601	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.912	-0.946	44.344	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.783	-0.893	47.436	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.085	0.045	49.718	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.088	-0.065	51.062	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.051	-0.029	46.760	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.886	0.935	49.563	0.014	0.014	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.828	-0.885	51.741	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.048	-0.018	47.457	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.012	-0.013	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.018	-0.017	44.607	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.026	0.003	42.586	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.018	0.002	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.038	-0.003	37.657	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.036	-0.019	38.504	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.851	0.883	35.220	0.062	0.062	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.019	0.014	33.730	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.043	-0.035	32.109	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.009	-0.006	33.014	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.035	-0.003	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.997	-0.999	37.419	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.840	-0.916	36.506	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.046	-0.016	40.071	0.003	0.003	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.019	0.003	41.217	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.843	0.933	43.789	0.021	0.021	0.000	0.000	0.000	0.000
204	A	203	CYS	0	-0.033	-0.004	46.170	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.802	-0.923	47.978	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.765	0.876	49.402	0.010	0.010	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.030	0.011	45.370	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.902	-0.958	49.050	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.056	-0.028	51.552	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.003	0.005	45.577	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	LYS	1	0.832	0.929	48.106	0.036	0.036	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.841	0.917	49.795	0.021	0.021	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.018	0.005	46.936	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.873	-0.928	46.532	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.027	0.005	42.442	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.040	0.038	42.196	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.916	0.953	38.054	0.080	0.080	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.039	0.054	35.483	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	LEU	0	0.033	0.007	30.180	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	HIS	0	0.056	0.024	34.859	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.019	0.003	33.713	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	MET	0	-0.019	0.000	36.837	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.009	0.013	38.469	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.025	-0.013	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.008	-0.013	42.866	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.000	0.011	44.446	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.770	0.884	45.745	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.040	-0.045	48.708	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.004	-0.013	46.972	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	HIS	0	0.008	-0.007	46.445	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.045	0.014	49.211	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	MET	0	0.054	0.008	47.615	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.710	-0.815	44.009	0.009	0.009	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.000	0.002	47.177	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.909	-0.966	50.446	0.002	0.002	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.042	0.005	45.725	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.003	0.002	44.891	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.838	0.925	48.019	0.004	0.004	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.957	-0.976	49.013	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	239	PHE	0	-0.013	-0.025	44.270	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.030	-0.015	45.589	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.854	-0.928	47.248	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.016	0.031	50.185	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	PRO	0	0.013	0.013	51.733	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.055	0.006	54.996	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.811	-0.893	56.306	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.019	0.022	49.953	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.889	-0.944	53.819	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.793	0.878	55.856	0.006	0.006	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.034	-0.002	50.045	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.045	-0.002	52.489	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)