FMO DATABASE

FMODB ID: V5NZ1

Calculation Name: 2VSG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VSG

Chain ID: A

ChEMBL ID:

UniProt ID: P26329

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	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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4571727.931294
FMO2-HF: Nuclear repulsion	4437562.49616
FMO2-HF: Total energy	-134165.435133
FMO2-MP2: Total energy	-134558.253794

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:THR)

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

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.
-13.153	-5.706	13.932	-9.699	-11.68	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.024

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	PHE	0	0.011	0.015	2.317	-4.347	-1.448	4.227	-3.438	-3.688	-0.012
4	A	4	GLY	0	0.047	0.040	5.398	0.710	0.818	-0.001	-0.005	-0.103	0.000
5	A	5	VAL	0	-0.003	-0.011	8.927	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.839	0.905	11.499	0.775	0.775	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.009	-0.002	12.871	0.103	0.103	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.819	-0.911	16.083	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.047	0.001	13.803	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.042	0.009	15.216	0.105	0.105	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.020	-0.017	18.454	0.062	0.062	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.001	-0.009	20.347	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.813	-0.924	19.794	-0.281	-0.281	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.124	-0.010	22.758	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.775	-0.881	24.743	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.014	0.011	26.558	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.059	-0.049	25.931	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.064	-0.035	28.531	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.763	-0.876	31.011	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.016	-0.019	29.529	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.813	0.906	29.506	0.138	0.138	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.847	0.944	35.047	0.119	0.119	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.004	0.017	37.141	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.014	0.017	39.269	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.019	-0.005	41.001	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.042	0.027	40.642	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.000	-0.001	43.098	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.883	0.959	44.912	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.005	0.010	46.374	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.855	0.919	45.768	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.042	0.025	49.285	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.043	-0.031	50.914	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.004	-0.005	51.336	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.745	-0.842	53.897	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.030	0.004	54.623	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.008	-0.004	55.613	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.004	0.003	57.492	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.000	-0.009	59.884	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.899	0.936	58.463	0.040	0.040	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.006	-0.001	61.656	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.016	-0.003	63.281	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.758	-0.875	65.922	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.027	0.032	67.435	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.049	-0.038	67.847	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.799	0.881	69.892	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.007	0.003	71.962	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.864	0.931	70.826	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.054	-0.028	73.011	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.010	-0.001	75.346	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.022	-0.007	78.131	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.012	-0.004	80.360	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.037	-0.032	80.817	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.008	0.013	82.613	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.772	0.893	84.274	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.036	-0.013	86.225	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.046	0.035	86.477	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.855	-0.933	87.557	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.020	-0.012	86.820	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.942	0.946	84.961	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.794	-0.863	83.369	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.051	0.034	82.245	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.015	0.013	82.016	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.006	-0.023	78.998	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.025	-0.015	77.880	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.885	0.936	77.119	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.047	-0.006	77.171	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	-0.006	73.777	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.819	-0.923	72.709	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.018	0.020	72.558	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.029	-0.013	70.578	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.039	0.037	67.748	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.002	-0.013	67.832	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.146	-0.080	67.625	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.761	-0.876	64.268	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.011	-0.008	63.294	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.862	0.944	64.343	0.027	0.027	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.096	0.039	61.132	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.025	0.007	57.881	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.900	0.952	58.179	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.898	-0.947	58.161	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.068	-0.054	53.544	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.001	-0.004	53.856	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.024	-0.007	53.335	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.003	-0.008	51.854	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.054	0.021	49.694	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.021	-0.018	48.535	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.822	-0.866	47.965	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.885	0.933	45.547	0.050	0.050	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.025	0.009	44.054	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.017	0.004	43.234	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.827	0.883	42.094	0.044	0.044	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.032	0.013	39.620	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.005	-0.026	38.327	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.007	0.022	37.819	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.020	0.005	35.217	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.001	0.002	33.803	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.037	-0.032	33.047	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.924	-0.956	31.735	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.013	-0.010	29.372	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.000	0.000	28.237	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.007	-0.005	28.573	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.006	-0.005	26.269	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.014	0.002	23.520	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.005	0.004	23.175	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.040	0.018	23.806	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.044	-0.022	20.890	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.041	0.002	18.998	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.055	-0.048	19.569	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.031	-0.022	17.676	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.027	-0.020	13.666	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.847	0.915	16.049	0.176	0.176	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.809	-0.870	18.564	-0.139	-0.139	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.026	0.004	14.027	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.047	-0.052	14.578	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.792	-0.877	13.925	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.030	-0.008	17.102	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.078	-0.032	14.518	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.082	-0.040	10.867	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.009	-0.018	12.188	0.107	0.107	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.042	-0.001	7.163	0.230	0.230	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.006	0.022	12.358	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.000	0.008	10.682	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.022	0.012	13.064	0.099	0.099	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.006	-0.005	14.777	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.024	-0.015	16.018	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.023	-0.018	8.422	0.207	0.207	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.028	0.022	11.292	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.032	-0.035	12.107	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.049	0.018	13.125	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.050	0.024	15.611	0.036	0.036	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.006	-0.028	17.277	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.050	-0.020	19.688	0.035	0.035	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.003	0.007	20.673	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.012	0.004	21.012	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.031	0.012	22.662	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.022	-0.017	25.797	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.011	0.002	22.319	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.009	25.722	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.926	0.956	25.778	0.152	0.152	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.059	0.021	28.476	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.014	0.004	31.116	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.004	-0.001	33.937	0.006	0.006	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.008	-0.002	37.092	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.022	0.001	39.439	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.863	-0.949	41.927	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.032	-0.017	45.076	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.016	0.007	42.285	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.032	-0.034	44.241	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.792	-0.920	39.657	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.917	-0.950	43.370	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.059	-0.034	41.209	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.030	-0.037	36.558	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.019	-0.029	33.295	0.009	0.009	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.021	0.006	34.821	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.850	-0.896	31.562	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.033	-0.015	29.450	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.032	-0.029	30.917	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.058	0.048	33.735	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.845	-0.925	35.718	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.772	0.890	34.377	0.094	0.094	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.057	0.016	31.658	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.004	-0.010	28.244	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.000	-0.006	27.775	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.852	0.926	25.560	0.183	0.183	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.066	-0.016	22.553	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.072	0.039	22.481	0.010	0.010	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.008	0.005	20.698	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.058	-0.024	15.452	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.028	-0.001	16.106	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.033	0.011	11.741	0.023	0.023	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.038	0.021	9.411	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.010	-0.013	10.327	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.054	0.032	11.971	0.018	0.018	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.047	-0.010	5.265	0.384	0.384	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.037	0.016	8.732	0.192	0.192	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.781	0.876	7.322	0.956	0.956	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.005	-0.022	2.048	-2.225	-2.656	4.649	-2.045	-2.172	-0.008
178	A	179	GLY	0	-0.042	-0.019	4.064	1.238	1.590	-0.001	-0.141	-0.210	0.000
179	A	180	GLU	-1	-0.783	-0.879	5.572	-0.373	-0.373	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.039	0.011	6.514	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.008	-0.013	8.103	0.076	0.076	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.035	0.010	6.903	0.136	0.136	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.050	0.044	2.508	-4.821	-2.863	1.453	-1.410	-2.002	-0.021
184	A	186	ALA	0	0.003	0.001	5.950	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.002	0.006	8.619	0.221	0.221	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.045	-0.039	11.369	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.013	0.001	12.230	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.028	0.009	15.320	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.044	0.015	16.369	0.010	0.010	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.039	-0.009	17.640	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.018	-0.013	19.600	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.044	0.000	14.692	0.085	0.085	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.031	0.015	13.187	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.033	0.013	11.940	0.094	0.094	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.007	0.004	11.854	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.006	0.006	11.514	0.059	0.059	0.000	0.000	0.000	0.000
197	A	199	PHE	0	-0.035	-0.009	9.379	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.040	0.016	13.626	0.013	0.013	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.001	0.004	16.612	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.008	0.009	19.137	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.070	-0.032	16.650	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.918	0.951	15.318	0.111	0.111	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.014	0.025	11.738	0.022	0.022	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.008	-0.008	15.669	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.031	0.024	16.127	0.029	0.029	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.092	0.042	19.645	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.045	-0.015	22.418	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.010	-0.003	21.422	0.013	0.013	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.024	0.002	21.148	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.042	0.020	15.196	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.043	-0.022	16.386	0.042	0.042	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.037	0.036	11.380	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.003	-0.016	13.437	0.045	0.045	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.016	0.008	10.680	0.071	0.071	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.037	0.022	6.704	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.070	-0.066	2.417	-5.506	-2.945	3.605	-2.660	-3.505	-0.028
217	A	219	GLN	0	-0.016	-0.006	5.518	-0.288	-0.288	0.000	0.000	0.000	0.000
218	A	220	PRO	0	-0.003	0.003	8.209	0.200	0.200	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.073	-0.039	11.403	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.858	0.920	14.723	0.342	0.342	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.015	0.008	18.364	0.006	0.006	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.835	-0.918	21.772	-0.181	-0.181	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.005	-0.013	24.519	0.017	0.017	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.019	0.017	26.566	0.004	0.004	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.797	-0.886	29.054	-0.095	-0.095	0.000	0.000	0.000	0.000
226	A	228	PHE	0	0.014	0.024	29.374	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.082	-0.073	33.290	0.009	0.009	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.015	-0.019	34.210	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.014	-0.006	28.087	0.006	0.006	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.004	0.017	28.409	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.916	0.963	29.494	0.078	0.078	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.015	-0.008	26.485	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.010	-0.009	26.055	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.019	0.012	29.238	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.843	-0.910	32.869	-0.062	-0.062	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.022	-0.022	27.591	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.004	0.012	29.474	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.020	-0.020	24.890	0.003	0.003	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.040	0.036	30.149	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.825	0.889	32.481	0.071	0.071	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.006	0.011	32.681	0.004	0.004	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.026	-0.009	33.081	0.004	0.004	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.019	0.017	35.010	0.004	0.004	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.001	-0.016	37.941	0.005	0.005	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.022	-0.011	35.211	0.003	0.003	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.007	-0.011	38.218	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.959	-0.988	40.716	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.024	-0.006	42.331	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.022	-0.019	40.339	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.022	0.000	44.441	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.042	0.011	46.610	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.034	0.024	49.377	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	GLN	0	-0.002	0.004	51.963	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.023	0.008	53.790	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	PRO	0	-0.063	-0.023	57.263	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.920	0.941	55.037	0.049	0.049	0.000	0.000	0.000	0.000
257	A	259	PRO	0	-0.010	-0.001	60.723	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.031	0.021	62.255	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.055	-0.045	60.406	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.044	0.026	64.411	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.766	-0.878	68.012	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	264	VAL	0	-0.008	-0.003	70.463	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.858	-0.925	66.860	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.001	-0.006	66.946	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.017	-0.003	68.328	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.806	0.901	70.436	0.032	0.032	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.045	0.012	64.411	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.077	-0.028	68.632	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.010	-0.012	70.572	0.001	0.001	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.077	-0.037	68.792	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	LYS	1	0.797	0.901	65.143	0.033	0.033	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.026	0.000	70.528	0.000	0.000	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.039	0.023	71.422	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.021	0.033	73.235	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.018	0.001	75.187	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.849	-0.941	74.928	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.023	-0.003	76.963	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.002	0.004	78.701	0.001	0.001	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.791	0.893	78.105	0.023	0.023	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.026	-0.010	80.992	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.021	0.005	80.736	0.001	0.001	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.037	0.037	84.490	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.023	0.003	85.816	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.011	-0.004	86.211	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.039	-0.036	88.158	0.001	0.001	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.031	-0.039	90.466	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.005	0.019	91.885	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.817	0.922	89.700	0.016	0.016	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.870	0.907	86.475	0.015	0.015	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.073	0.019	80.712	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.003	-0.008	83.671	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.825	-0.892	84.606	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.057	-0.015	84.505	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.881	0.927	82.772	0.018	0.018	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.847	-0.900	82.851	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.801	-0.906	78.540	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.755	-0.877	77.828	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.011	0.009	80.424	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.035	0.020	82.597	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.843	0.919	75.065	0.026	0.026	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.068	-0.051	80.365	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.880	-0.917	82.311	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.074	-0.049	81.623	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.017	0.004	76.937	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.022	0.019	79.380	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.832	0.882	78.806	0.023	0.023	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.021	-0.004	73.490	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.824	-0.898	73.192	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.001	0.012	76.379	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.061	-0.041	78.184	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ILE	0	0.012	0.010	74.760	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.852	-0.918	74.240	-0.030	-0.030	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.013	-0.002	76.982	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.006	0.002	78.185	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	TRP	0	0.052	0.013	73.914	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.041	-0.034	76.811	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.875	0.938	79.608	0.021	0.021	0.000	0.000	0.000	0.000
318	A	320	VAL	0	-0.002	-0.002	78.510	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.880	0.939	77.337	0.026	0.026	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.814	-0.909	79.183	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.847	-0.903	82.591	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.875	0.938	83.497	0.019	0.019	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.018	0.008	81.522	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.871	0.928	85.007	0.017	0.017	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.075	0.025	84.385	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	ALA	0	-0.001	-0.003	80.638	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.896	-0.939	80.421	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	330	PRO	0	-0.052	-0.036	80.268	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.930	-0.955	82.283	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.820	-0.900	85.817	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	333	PRO	0	-0.032	-0.018	86.424	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.028	-0.038	87.474	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.854	0.927	83.130	0.020	0.020	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.838	-0.908	86.186	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.059	-0.025	81.504	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.813	0.911	80.911	0.024	0.024	0.000	0.000	0.000	0.000
337	A	339	ILE	0	0.029	0.016	77.496	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.037	-0.030	76.339	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.852	-0.909	75.529	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	342	LEU	0	-0.092	-0.037	76.070	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ASN	0	-0.017	-0.030	70.677	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.009	0.001	70.322	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.864	-0.953	68.359	-0.028	-0.028	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.886	-0.952	71.332	-0.025	-0.025	0.000	0.000	0.000	0.000
345	A	347	GLN	0	-0.040	-0.001	74.691	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.006	-0.004	73.248	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	GLN	0	-0.019	-0.029	75.611	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.905	0.964	77.524	0.021	0.021	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.024	-0.007	80.222	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	LEU	0	-0.030	-0.013	77.496	0.001	0.001	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.848	-0.917	80.512	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	354	TYR	0	-0.033	-0.018	83.326	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	TYR	0	0.009	-0.022	84.429	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ALA	0	-0.040	-0.003	84.708	0.000	0.000	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.062	-0.020	86.781	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	ALA	0	-0.057	-0.018	89.340	0.001	0.001	0.000	0.000	0.000	0.000

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