FMO DATABASE

FMODB ID: 52YQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4565435.281593
FMO2-HF: Nuclear repulsion	4431275.05872
FMO2-HF: Total energy	-134160.222873
FMO2-MP2: Total energy	-134553.262323

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.
-14.726	-8.372	13.48	-8.138	-11.693	-0.064

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 : 0.000 / q_NPA : -0.004

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	0.008	0.014	2.554	-4.318	-1.538	2.348	-2.327	-2.801	-0.005
4	A	4	GLY	0	0.033	0.044	5.276	0.922	1.039	-0.001	-0.006	-0.110	0.000
5	A	5	VAL	0	-0.015	-0.025	8.399	-0.375	-0.375	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.914	0.966	10.979	1.267	1.267	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.019	0.020	12.425	0.144	0.144	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.887	-0.969	15.736	-0.707	-0.707	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.073	-0.027	13.615	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.022	0.007	14.876	0.130	0.130	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.029	0.020	17.767	0.104	0.104	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.017	-0.025	19.747	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.832	-0.913	19.790	-0.396	-0.396	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.139	-0.038	22.413	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.872	-0.937	24.091	-0.289	-0.289	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.031	0.016	25.830	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.043	-0.027	25.614	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.067	-0.043	28.224	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.798	-0.897	30.323	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.021	0.011	29.252	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.849	0.932	29.723	0.182	0.182	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.905	0.981	34.417	0.172	0.172	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.039	-0.019	35.973	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.010	0.018	38.601	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.003	-0.009	40.538	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.071	0.046	40.388	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.005	-0.011	42.436	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.924	0.968	44.253	0.084	0.084	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.008	0.014	46.013	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.858	0.946	45.321	0.094	0.094	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.005	0.004	48.517	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.029	-0.022	50.412	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.018	-0.001	51.306	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.753	-0.887	53.542	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.007	-0.001	55.173	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.010	-0.028	55.665	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.034	0.010	57.446	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.007	-0.015	59.632	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.958	0.985	58.063	0.055	0.055	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.012	-0.004	61.284	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.025	-0.028	63.122	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.894	-0.948	65.541	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.001	0.025	67.002	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.002	-0.018	68.228	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.958	0.985	69.850	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.006	0.005	71.443	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.871	0.927	71.005	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.095	-0.025	73.189	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.036	-0.003	75.616	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.009	0.028	77.652	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.029	0.014	80.017	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.045	-0.036	80.806	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.012	0.010	81.969	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.807	0.931	83.699	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.026	-0.011	85.926	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.041	0.026	85.896	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.948	-0.982	86.960	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.010	-0.001	86.615	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.948	0.977	84.382	0.031	0.031	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.841	-0.959	83.068	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.037	0.037	81.946	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.022	-0.004	81.821	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.001	-0.018	78.900	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.004	-0.009	77.349	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.932	0.957	76.858	0.030	0.030	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.018	-0.002	76.719	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	-0.015	73.485	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.854	-0.936	72.388	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.010	0.007	72.057	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.047	-0.004	70.087	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.026	0.013	67.809	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.018	-0.004	67.471	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.132	-0.064	66.952	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.779	-0.893	63.908	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.022	0.015	62.829	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.870	0.927	62.816	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.044	0.027	60.702	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.001	-0.006	57.855	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.909	0.954	57.988	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.935	-0.949	58.101	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.098	-0.067	53.347	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.013	0.007	53.387	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.023	-0.007	52.949	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.023	51.125	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.060	0.028	49.397	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.045	-0.032	48.202	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.832	-0.906	47.471	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.939	0.967	45.251	0.082	0.082	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.014	-0.014	43.742	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.017	-0.001	42.963	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.891	0.939	41.518	0.073	0.073	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.030	0.022	39.173	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.004	-0.007	37.943	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.023	-0.013	37.241	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.014	0.007	34.730	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.002	-0.010	33.543	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.035	-0.018	32.746	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.891	-0.949	31.786	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.033	-0.012	28.849	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.013	0.008	27.836	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.033	-0.019	27.886	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.007	-0.014	25.786	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.017	0.001	23.234	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.016	-0.011	22.848	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.007	0.006	23.408	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.016	0.008	20.386	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.037	-0.006	18.538	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.004	0.003	19.157	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.012	-0.006	17.133	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.050	-0.029	13.331	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.854	0.929	15.975	0.208	0.208	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.853	-0.924	18.540	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.052	0.005	14.218	0.059	0.059	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.030	-0.051	14.566	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.803	-0.902	14.261	0.225	0.225	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.044	-0.009	17.454	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.099	-0.052	14.734	0.038	0.038	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.083	-0.008	10.032	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.007	0.006	11.460	0.099	0.099	0.000	0.000	0.000	0.000
120	A	120	CYS	0	0.054	0.039	6.967	0.257	0.257	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.002	0.017	11.953	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.022	-0.001	10.161	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.040	0.018	12.539	0.113	0.113	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.003	-0.003	14.405	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.005	-0.001	15.439	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.019	-0.018	8.916	0.269	0.269	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.038	0.038	10.727	-0.121	-0.121	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.009	-0.021	11.259	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.043	0.009	12.270	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.049	0.024	14.691	0.037	0.037	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.004	-0.019	16.318	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.060	-0.022	18.524	0.041	0.041	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.002	0.000	19.676	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.017	-0.001	19.870	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.066	0.025	22.141	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.060	-0.031	25.274	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.014	0.000	22.123	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.002	0.005	25.234	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.964	0.981	25.611	0.194	0.194	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.027	-0.003	28.321	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.031	-0.004	30.872	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.030	0.017	33.766	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.018	-0.013	36.753	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.017	-0.002	39.283	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.912	-0.950	41.738	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.026	-0.026	45.139	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.025	-0.011	41.728	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.010	-0.002	43.746	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.893	-0.973	39.739	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.816	-0.933	43.104	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.113	-0.052	40.962	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.012	-0.001	36.110	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.026	-0.014	33.749	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.040	0.014	34.449	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.927	-0.971	31.720	-0.234	-0.234	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.017	-0.007	29.013	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.054	-0.039	30.441	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.009	0.027	33.138	0.012	0.012	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.867	-0.941	35.142	-0.155	-0.155	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.898	0.942	34.358	0.156	0.156	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.030	-0.018	31.424	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.006	0.008	27.796	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.003	0.007	27.458	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.931	0.972	24.906	0.282	0.282	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.062	0.002	22.616	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.057	0.028	21.891	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.002	0.005	20.148	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.054	-0.023	14.853	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.050	0.000	15.708	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.018	-0.009	11.723	0.025	0.025	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.022	0.021	8.983	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.008	0.002	9.622	-0.304	-0.304	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.091	0.039	11.186	0.065	0.065	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.054	-0.013	5.926	0.408	0.408	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.032	0.011	8.008	0.227	0.227	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.813	0.919	6.920	0.677	0.677	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.012	-0.006	2.048	-5.442	-6.688	5.819	-2.354	-2.218	-0.019
178	A	179	GLY	0	-0.067	-0.029	3.539	1.792	2.272	0.000	-0.186	-0.293	0.000
179	A	180	GLU	-1	-0.801	-0.938	5.337	-0.556	-0.387	-0.001	-0.008	-0.159	0.000
180	A	182	GLY	0	0.010	0.001	6.693	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.001	-0.019	7.797	0.065	0.065	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.037	0.004	6.959	0.091	0.091	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.036	0.027	2.617	-4.797	-2.571	1.131	-1.200	-2.157	-0.016
184	A	186	ALA	0	0.006	-0.002	5.993	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.016	0.016	8.562	0.307	0.307	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.061	-0.044	11.358	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.040	0.005	12.298	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.001	-0.006	15.395	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.078	0.032	16.919	0.020	0.020	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.058	-0.018	17.819	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.036	-0.022	19.697	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.027	0.022	14.580	0.125	0.125	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.050	0.027	12.731	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.007	-0.004	12.256	0.098	0.098	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.016	0.010	12.225	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.019	0.006	11.716	0.090	0.090	0.000	0.000	0.000	0.000
197	A	199	PHE	0	-0.023	-0.001	9.186	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.011	-0.006	13.975	0.020	0.020	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.056	-0.022	16.937	0.008	0.008	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.016	0.018	19.026	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.009	-0.003	16.456	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.949	0.975	15.326	0.196	0.196	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.017	0.024	12.210	0.056	0.056	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.064	-0.040	15.576	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.030	0.009	16.060	0.043	0.043	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.068	0.036	18.897	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.033	-0.016	21.882	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.016	-0.010	21.346	0.009	0.009	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.020	-0.007	20.508	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.069	0.029	14.540	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.004	0.005	16.196	0.064	0.064	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.020	0.044	11.036	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.013	-0.028	12.948	0.085	0.085	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.019	0.020	10.981	0.101	0.101	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.034	0.016	6.985	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.071	-0.048	2.406	-4.778	-2.947	4.185	-2.052	-3.965	-0.024
217	A	219	GLN	0	-0.061	-0.034	5.235	-0.311	-0.314	-0.001	-0.005	0.010	0.000
218	A	220	PRO	0	0.008	0.012	7.885	0.265	0.265	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.055	-0.035	11.130	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.882	0.939	14.444	0.549	0.549	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.019	-0.009	18.034	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.856	-0.924	21.423	-0.330	-0.330	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.052	-0.060	23.956	0.030	0.030	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.041	0.005	26.201	0.008	0.008	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.777	-0.883	28.549	-0.184	-0.184	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.010	0.030	28.970	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.096	-0.064	32.948	0.013	0.013	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.014	-0.018	33.970	0.011	0.011	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.002	-0.007	28.070	0.007	0.007	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.046	0.043	27.661	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.894	0.964	29.090	0.148	0.148	0.000	0.000	0.000	0.000
232	A	234	ASN	0	0.000	0.012	26.484	0.013	0.013	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.012	-0.025	25.842	0.013	0.013	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.008	0.012	28.971	0.002	0.002	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.886	-0.947	32.557	-0.112	-0.112	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.041	-0.024	27.196	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.023	0.006	28.050	0.003	0.003	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.047	-0.008	24.666	0.004	0.004	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.036	0.032	29.579	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.919	0.955	32.019	0.118	0.118	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.002	0.006	32.142	0.008	0.008	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.031	-0.010	32.617	0.009	0.009	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.015	-0.009	34.540	0.006	0.006	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.001	-0.010	37.518	0.008	0.008	0.000	0.000	0.000	0.000
245	A	247	ILE	0	0.019	0.001	34.862	0.006	0.006	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.017	0.003	37.989	0.005	0.005	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.954	-0.992	40.286	-0.090	-0.090	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.078	-0.013	41.381	0.007	0.007	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.009	-0.027	40.269	0.006	0.006	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.027	0.009	44.110	0.002	0.002	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.041	0.002	46.257	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.025	0.006	49.104	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	GLN	0	0.006	0.010	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.031	0.021	53.215	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	PRO	0	-0.077	-0.051	56.794	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.961	0.995	54.638	0.075	0.075	0.000	0.000	0.000	0.000
257	A	259	PRO	0	-0.013	-0.009	60.069	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.028	0.015	61.905	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.014	-0.029	59.869	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.017	0.020	63.889	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.813	-0.908	67.475	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.007	-0.001	69.785	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.884	-0.961	65.749	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.006	0.001	66.493	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.059	-0.017	67.774	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.869	0.949	70.037	0.048	0.048	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.054	0.029	64.322	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.076	-0.040	67.772	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.019	-0.008	70.024	0.001	0.001	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.039	-0.009	68.258	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	LYS	1	0.848	0.938	64.155	0.052	0.052	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.035	0.011	70.012	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.041	0.016	70.893	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.012	0.031	72.578	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.012	-0.005	74.509	0.002	0.002	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.901	-0.971	73.965	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.046	0.002	76.452	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.004	-0.007	78.154	0.001	0.001	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.875	0.939	78.994	0.037	0.037	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.036	-0.008	80.344	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.020	0.019	81.460	0.002	0.002	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.046	0.037	84.040	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.015	-0.002	85.691	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.002	0.007	85.677	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.020	-0.012	87.713	0.001	0.001	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.064	-0.052	90.081	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.035	0.022	91.398	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.804	0.931	89.043	0.027	0.027	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.918	0.950	86.168	0.025	0.025	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.088	0.030	80.670	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	SER	0	0.018	0.001	83.088	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.869	-0.932	84.046	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.027	-0.013	84.149	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.894	0.930	82.839	0.029	0.029	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.939	-0.944	82.805	-0.031	-0.031	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.828	-0.920	77.938	-0.037	-0.037	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.827	-0.932	76.391	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.008	0.020	79.951	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.033	0.014	81.860	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.935	0.966	75.622	0.040	0.040	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.165	-0.108	79.837	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.930	-0.963	81.755	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.019	-0.002	81.113	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.004	0.005	76.736	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.094	0.046	78.781	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.893	0.934	78.057	0.038	0.038	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.044	0.033	73.393	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.882	-0.925	72.374	-0.047	-0.047	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.037	-0.033	75.770	0.002	0.002	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.064	-0.039	77.598	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ILE	0	0.045	0.021	74.222	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.884	-0.954	74.478	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.015	-0.004	76.593	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.024	-0.017	77.476	0.001	0.001	0.000	0.000	0.000	0.000
315	A	317	TRP	0	0.058	0.023	73.734	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.042	-0.044	76.398	0.001	0.001	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.940	0.988	79.111	0.032	0.032	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.000	0.006	78.258	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.908	0.957	76.726	0.038	0.038	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.896	-0.956	78.806	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.904	-0.951	82.114	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.948	0.984	82.931	0.027	0.027	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.010	0.010	81.277	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.947	0.968	84.704	0.024	0.024	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.089	0.031	83.668	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	ALA	0	-0.013	-0.006	79.728	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.885	-0.931	80.342	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	330	PRO	0	-0.115	-0.081	79.768	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.913	-0.955	81.786	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.864	-0.911	85.206	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	333	PRO	0	-0.013	-0.021	86.264	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.044	-0.025	87.328	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.915	0.961	83.950	0.027	0.027	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.961	-0.984	85.994	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.051	-0.038	81.057	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.937	0.986	80.501	0.033	0.033	0.000	0.000	0.000	0.000
337	A	339	ILE	0	0.059	0.032	76.990	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.106	-0.048	75.734	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.901	-0.948	75.469	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	342	LEU	0	-0.118	-0.055	75.422	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ASN	0	0.056	0.003	70.206	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.027	-0.002	69.672	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.870	-0.966	67.626	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.897	-0.945	70.643	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	347	GLN	0	-0.038	-0.012	74.109	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.003	-0.007	73.035	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	GLN	0	-0.016	-0.017	75.127	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.960	0.998	76.894	0.030	0.030	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.058	-0.018	79.759	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	LEU	0	-0.025	-0.024	76.888	0.001	0.001	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.865	-0.934	80.388	-0.027	-0.027	0.000	0.000	0.000	0.000
352	A	354	TYR	0	-0.035	-0.014	82.729	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	TYR	0	0.017	0.001	84.036	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ALA	0	-0.038	0.001	84.342	0.000	0.000	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.053	-0.018	86.370	0.001	0.001	0.000	0.000	0.000	0.000
356	A	358	ALA	0	-0.082	-0.036	88.707	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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