FMO DATABASE

FMODB ID: YZ172

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4564655.765601
FMO2-HF: Nuclear repulsion	4430492.12189
FMO2-HF: Total energy	-134163.643711
FMO2-MP2: Total energy	-134556.669714

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.
-11.446	-7.668	23.412	-12.645	-14.542	-0.055

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 : 0.055 / q_NPA : 0.033

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	0.028	0.021	2.339	-5.894	-2.585	5.817	-4.513	-4.614	-0.014
4	A	4	GLY	0	0.035	0.046	5.312	0.673	0.793	-0.001	-0.005	-0.113	0.000
5	A	5	VAL	0	-0.009	-0.023	8.415	-0.258	-0.258	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.844	0.923	10.997	0.820	0.820	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.002	0.013	12.334	0.108	0.108	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.813	-0.928	15.482	-0.555	-0.555	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.049	-0.011	13.230	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.021	-0.002	14.773	0.099	0.099	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.029	-0.004	17.782	0.067	0.067	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.020	-0.024	19.727	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.814	-0.923	19.276	-0.304	-0.304	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.136	-0.030	22.319	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.783	-0.882	24.109	-0.214	-0.214	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.028	0.012	25.881	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.053	-0.033	25.599	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.056	-0.037	28.244	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.754	-0.847	30.339	-0.123	-0.123	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.014	0.006	29.164	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.833	0.909	29.316	0.146	0.146	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.813	0.920	34.439	0.126	0.126	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.036	-0.010	36.013	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.005	0.018	38.621	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.018	-0.003	40.557	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.052	0.041	40.030	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.013	-0.016	42.459	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.889	0.948	44.274	0.062	0.062	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.001	0.004	46.053	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.827	0.911	45.126	0.068	0.068	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.021	0.020	48.599	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.042	-0.019	50.429	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.017	-0.010	51.012	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.711	-0.852	53.559	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.010	0.003	54.633	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.017	-0.016	55.563	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.019	0.018	57.281	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.020	-0.004	59.650	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.903	0.942	57.743	0.043	0.043	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.005	0.002	61.222	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.021	-0.022	63.101	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.773	-0.879	65.560	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.009	0.028	67.021	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.034	-0.031	67.660	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.833	0.904	69.408	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.014	0.018	71.718	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.866	0.925	70.247	0.032	0.032	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.097	-0.032	72.824	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.033	-0.001	75.172	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.012	0.024	77.816	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.014	0.003	80.037	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.042	-0.033	80.754	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.014	81.987	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.781	0.912	83.718	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.031	-0.011	85.944	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.040	0.030	85.915	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.898	-0.968	86.978	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.017	0.005	86.434	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.943	0.951	84.694	0.022	0.022	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.786	-0.880	83.090	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.030	0.025	81.962	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.011	0.022	81.838	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.000	-0.026	78.746	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.008	-0.006	77.486	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.894	0.942	76.874	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.037	-0.014	76.737	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	-0.006	73.312	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.837	-0.924	72.404	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.028	0.011	72.075	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.058	-0.013	70.178	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.027	0.009	67.506	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.006	-0.016	67.490	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.139	-0.055	66.992	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.747	-0.863	63.931	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.016	62.848	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.897	0.944	62.836	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.049	0.026	60.808	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	0.001	57.694	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.906	0.947	58.009	0.031	0.031	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.923	-0.944	58.123	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.082	-0.069	53.278	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.007	0.002	53.408	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.021	-0.003	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.017	51.224	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.062	0.024	49.421	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.042	-0.030	48.225	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.801	-0.860	47.495	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.932	0.960	45.245	0.055	0.055	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.017	-0.014	43.764	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.017	0.003	42.987	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.841	0.887	41.552	0.049	0.049	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.029	0.016	39.191	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.016	-0.005	37.966	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.019	0.007	37.267	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.013	0.001	34.735	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.001	-0.002	33.567	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.039	-0.038	32.770	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.904	-0.945	31.463	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.031	-0.016	28.911	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.011	0.003	27.862	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.018	-0.012	27.913	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.005	-0.013	25.855	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.000	0.006	23.277	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.013	-0.013	22.875	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.038	0.022	23.436	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.029	-0.009	20.416	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.023	-0.010	18.326	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.060	-0.046	19.185	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.007	-0.005	17.569	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.032	-0.019	13.188	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.846	0.908	16.004	0.192	0.192	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.795	-0.861	18.568	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.046	0.003	14.185	0.042	0.042	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.016	-0.039	14.566	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.814	-0.903	14.448	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.038	-0.007	17.419	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.108	-0.056	13.901	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.078	-0.014	10.078	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.015	-0.007	11.750	0.117	0.117	0.000	0.000	0.000	0.000
120	A	120	CYS	0	0.047	0.026	7.005	0.238	0.238	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.005	0.027	11.979	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.012	0.001	10.412	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.032	0.018	12.780	0.102	0.102	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.000	-0.007	14.534	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.005	-0.006	15.433	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.029	-0.025	8.113	0.235	0.235	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.043	0.036	10.950	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.031	-0.040	11.717	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.042	0.006	12.740	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.053	0.024	15.088	0.041	0.041	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.004	-0.022	16.638	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.055	-0.022	18.934	0.038	0.038	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.006	-0.002	19.905	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.001	0.013	20.254	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.062	0.024	22.391	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.042	-0.020	25.432	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.005	-0.002	22.009	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.009	-0.007	25.346	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.954	0.970	25.633	0.158	0.158	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.036	0.009	28.344	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.037	-0.006	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.033	0.019	33.792	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.016	-0.011	36.778	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.015	-0.001	39.195	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.907	-0.950	41.759	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.025	-0.026	45.159	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.017	-0.001	41.613	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.031	-0.017	43.768	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.830	-0.950	39.435	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.901	-0.929	43.120	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.055	-0.038	40.675	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.001	-0.009	35.994	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.048	-0.052	32.762	0.009	0.009	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.037	0.018	34.459	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.873	-0.917	31.122	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.017	-0.006	29.012	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.053	-0.042	30.452	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.021	0.025	33.149	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.864	-0.933	35.151	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.840	0.922	34.295	0.101	0.101	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.053	0.004	31.431	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.021	0.011	27.862	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.015	0.016	27.468	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.844	0.919	25.019	0.194	0.194	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.065	-0.012	22.467	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.051	0.037	21.845	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.012	0.012	20.155	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.051	-0.019	14.866	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.023	-0.016	15.693	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.031	0.003	11.752	0.013	0.013	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.018	0.017	8.987	-0.096	-0.096	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.008	-0.002	9.616	-0.224	-0.224	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.078	0.044	11.184	0.024	0.024	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.065	-0.014	5.219	0.389	0.389	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.031	0.011	8.011	0.212	0.212	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.780	0.867	6.854	0.945	0.945	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.008	-0.010	1.735	0.876	-3.132	11.074	-4.038	-3.028	0.006
178	A	179	GLY	0	-0.072	-0.030	3.682	1.089	1.546	0.000	-0.186	-0.270	0.000
179	A	180	GLU	-1	-0.780	-0.877	5.192	-0.537	-0.371	-0.001	-0.008	-0.156	0.000
180	A	182	GLY	0	0.006	0.002	6.608	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.009	-0.006	7.689	0.080	0.080	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.031	0.001	6.907	0.118	0.118	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.020	0.035	2.356	-4.382	-3.217	2.478	-1.286	-2.357	-0.019
184	A	186	ALA	0	0.010	0.000	5.896	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.008	0.010	8.505	0.234	0.234	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.052	-0.038	11.313	0.008	0.008	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.037	0.004	12.294	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.010	0.001	15.362	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.072	0.029	16.716	0.018	0.018	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.057	-0.019	17.761	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.001	-0.004	19.466	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.073	-0.004	14.578	0.087	0.087	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.045	0.022	13.175	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.015	0.004	12.175	0.074	0.074	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.024	0.011	12.139	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.015	0.004	11.641	0.061	0.061	0.000	0.000	0.000	0.000
197	A	199	PHE	0	-0.017	0.002	9.431	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.024	-0.016	13.910	0.026	0.026	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.026	-0.013	16.890	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.014	0.017	18.973	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.034	-0.014	16.693	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.939	0.967	15.227	0.127	0.127	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.020	0.024	11.790	0.033	0.033	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.038	-0.025	15.518	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.038	0.010	15.557	0.030	0.030	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.065	0.036	18.929	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.034	-0.015	21.911	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.001	0.000	21.376	0.009	0.009	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.017	-0.005	20.532	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.056	0.024	14.562	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.015	0.001	16.223	0.040	0.040	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.026	0.041	10.954	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.019	-0.020	12.976	0.054	0.054	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.018	0.014	10.832	0.078	0.078	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.037	0.021	6.899	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.049	-0.045	2.454	-5.517	-2.950	4.046	-2.604	-4.008	-0.028
217	A	219	GLN	0	-0.056	-0.032	5.260	-0.258	-0.256	-0.001	-0.005	0.004	0.000
218	A	220	PRO	0	0.012	0.015	7.945	0.203	0.203	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.062	-0.036	11.151	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.871	0.929	14.460	0.368	0.368	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.015	-0.006	18.050	0.005	0.005	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.852	-0.921	21.438	-0.204	-0.204	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.039	-0.056	23.967	0.020	0.020	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.040	0.009	26.322	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.761	-0.856	28.559	-0.107	-0.107	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.014	0.015	28.812	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.079	-0.074	32.961	0.009	0.009	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.027	-0.021	34.000	0.008	0.008	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.007	-0.016	28.063	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.012	0.038	27.955	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.926	0.976	29.101	0.086	0.086	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.009	-0.007	26.363	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.017	-0.014	25.746	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.004	0.021	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.847	-0.909	32.556	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.023	-0.019	27.115	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.014	0.002	28.838	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.024	-0.014	24.523	0.003	0.003	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.030	0.035	29.600	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.850	0.899	32.039	0.079	0.079	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.009	0.003	32.131	0.005	0.005	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.013	-0.010	32.614	0.005	0.005	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.022	-0.005	34.558	0.004	0.004	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.002	-0.009	37.539	0.005	0.005	0.000	0.000	0.000	0.000
245	A	247	ILE	0	0.013	-0.003	34.710	0.004	0.004	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.017	-0.003	37.798	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.962	-0.998	40.303	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.042	0.001	41.862	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.009	-0.014	40.073	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.019	0.017	44.126	0.003	0.003	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.054	-0.001	46.273	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.037	0.021	49.121	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	GLN	0	0.034	0.026	51.590	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.027	0.021	53.231	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	PRO	0	-0.079	-0.044	56.811	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.943	0.965	54.319	0.052	0.052	0.000	0.000	0.000	0.000
257	A	259	PRO	0	-0.013	-0.008	60.084	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.015	0.008	61.918	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.035	-0.035	59.844	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.046	0.029	63.900	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.801	-0.904	67.487	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.014	0.004	69.798	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.900	-0.958	66.115	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.012	-0.015	66.322	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.043	-0.008	67.788	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.864	0.935	70.058	0.033	0.033	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.051	0.021	64.139	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.071	-0.029	67.907	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.023	-0.016	70.038	0.001	0.001	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.061	-0.030	68.252	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	LYS	1	0.793	0.897	64.209	0.036	0.036	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.034	0.004	70.020	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.040	0.015	70.881	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.008	0.033	72.594	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.012	-0.006	74.524	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.907	-0.972	73.868	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.017	0.007	76.510	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.012	-0.005	78.170	0.001	0.001	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.862	0.919	78.258	0.024	0.024	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.041	-0.013	80.370	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.004	-0.004	80.365	0.001	0.001	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.067	0.049	84.058	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.034	-0.004	85.623	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.007	0.005	85.722	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.014	-0.007	87.732	0.000	0.000	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.064	-0.048	90.098	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.037	0.019	91.418	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.793	0.905	89.244	0.018	0.018	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.903	0.944	86.175	0.017	0.017	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.086	0.029	80.615	0.000	0.000	0.000	0.000	0.000	0.000
291	A	293	SER	0	0.005	0.009	83.097	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.840	-0.916	84.061	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.028	-0.007	84.294	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.870	0.931	82.856	0.019	0.019	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.895	-0.935	82.817	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.820	-0.908	78.010	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.753	-0.882	77.443	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.001	0.009	79.962	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.030	0.017	81.941	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.891	0.941	75.498	0.027	0.027	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.105	-0.069	79.849	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.887	-0.924	81.765	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.069	-0.043	81.065	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	PHE	0	-0.001	-0.006	76.642	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.079	0.040	78.792	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.791	0.874	78.067	0.025	0.025	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.046	0.017	73.217	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.853	-0.904	72.501	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.031	-0.011	75.775	0.001	0.001	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.037	-0.019	77.606	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ILE	0	0.036	0.018	74.255	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.861	-0.922	74.258	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.016	-0.006	76.604	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.005	-0.007	77.791	0.000	0.000	0.000	0.000	0.000	0.000
315	A	317	TRP	0	0.053	0.020	73.377	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.039	-0.032	76.278	0.000	0.000	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.880	0.942	79.123	0.022	0.022	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.004	0.006	78.161	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.887	0.941	76.737	0.028	0.028	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.832	-0.915	78.820	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.872	-0.920	82.127	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.894	0.954	82.947	0.020	0.020	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.008	0.008	81.278	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.875	0.918	84.722	0.018	0.018	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.099	0.033	83.693	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	ALA	0	-0.036	-0.016	79.769	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.900	-0.948	80.362	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	330	PRO	0	-0.099	-0.069	79.759	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.906	-0.947	81.808	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.818	-0.882	85.228	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	333	PRO	0	-0.039	-0.028	86.285	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.042	-0.036	87.349	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.879	0.944	83.059	0.021	0.021	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.859	-0.925	86.048	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.042	-0.025	81.032	0.000	0.000	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.853	0.935	80.498	0.025	0.025	0.000	0.000	0.000	0.000
337	A	339	ILE	0	0.054	0.031	76.973	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.064	-0.027	75.752	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.893	-0.954	75.484	-0.026	-0.026	0.000	0.000	0.000	0.000
340	A	342	LEU	0	-0.118	-0.058	75.439	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ASN	0	0.000	-0.018	70.301	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.018	-0.002	69.975	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.872	-0.957	67.672	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.889	-0.947	70.836	-0.027	-0.027	0.000	0.000	0.000	0.000
345	A	347	GLN	0	-0.031	-0.004	74.131	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	LEU	0	0.002	-0.005	73.009	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	GLN	0	-0.033	-0.033	75.058	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.943	0.987	76.915	0.023	0.023	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.031	-0.010	79.794	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	LEU	0	-0.024	-0.016	76.851	0.001	0.001	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.844	-0.910	80.097	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	354	TYR	0	-0.025	-0.010	82.751	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	TYR	0	0.009	-0.011	84.222	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ALA	0	-0.039	0.002	84.327	0.000	0.000	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.049	-0.017	86.391	0.001	0.001	0.000	0.000	0.000	0.000
356	A	358	ALA	0	-0.075	-0.032	88.729	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)