FMO DATABASE

FMODB ID: 894YY

Calculation Name: 3TEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RUP9

Base Structure: X-ray

Registration Date: 2023-09-23

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4501236.222134
FMO2-HF: Nuclear repulsion	4383168.0898
FMO2-HF: Total energy	-118068.132334
FMO2-MP2: Total energy	-118412.46151

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-15.386	-5.573	2.005	-5.398	-6.424	0.003

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.021

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	10	LEU	0	-0.039	-0.033	2.629	-6.550	-1.503	0.525	-2.882	-2.691	0.021
4	A	11	ASP	-1	-0.817	-0.876	2.295	-7.724	-5.808	1.068	-1.153	-1.831	-0.002
5	A	12	PRO	0	0.026	0.034	2.891	-6.385	-3.913	0.416	-1.319	-1.570	-0.016
6	A	13	VAL	0	-0.021	-0.010	4.012	0.201	0.335	-0.001	-0.010	-0.123	0.000
7	A	14	ARG	1	0.910	0.940	6.460	1.270	1.270	0.000	0.000	0.000	0.000
8	A	15	PRO	0	0.041	0.012	9.999	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.045	0.015	12.992	0.038	0.038	0.000	0.000	0.000	0.000
10	A	17	GLN	0	0.007	0.016	8.526	-0.212	-0.212	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.018	0.008	10.435	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.033	-0.012	13.856	0.105	0.105	0.000	0.000	0.000	0.000
13	A	20	MET	0	0.014	0.024	17.453	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.033	-0.009	20.380	0.040	0.040	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.744	-0.855	23.132	-0.234	-0.234	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.053	0.023	24.497	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.020	-0.006	28.220	0.012	0.012	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.036	0.017	31.516	0.013	0.013	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.007	0.031	31.886	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.846	-0.901	31.686	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.010	-0.004	24.174	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.759	-0.835	28.808	-0.213	-0.213	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.878	0.897	28.050	0.146	0.146	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.824	-0.883	27.011	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.045	-0.066	25.123	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.002	0.009	23.741	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.024	-0.009	22.265	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.007	-0.017	21.256	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.014	0.000	19.853	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.914	0.967	17.314	0.397	0.397	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.902	-0.951	16.442	-0.345	-0.345	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.041	-0.027	16.531	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	40	GLY	0	-0.050	-0.015	13.444	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.046	-0.028	13.809	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.007	0.009	14.396	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.001	-0.006	15.131	0.013	0.013	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.010	-0.008	18.601	0.027	0.027	0.000	0.000	0.000	0.000
38	A	45	CYS	0	-0.034	-0.004	22.286	0.000	0.000	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.032	-0.003	25.622	0.015	0.015	0.000	0.000	0.000	0.000
40	A	47	PHE	0	0.021	-0.020	28.110	0.007	0.007	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.055	0.019	32.421	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.798	0.882	30.594	0.202	0.202	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.050	-0.044	30.956	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.015	0.001	32.917	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.890	-0.946	35.325	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	53	SER	0	-0.014	-0.020	37.285	0.007	0.007	0.000	0.000	0.000	0.000
47	A	54	ALA	0	0.045	0.017	35.763	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.912	-0.928	34.907	-0.167	-0.167	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.066	0.011	33.502	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.008	0.010	30.532	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.885	0.929	30.461	0.179	0.179	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.779	0.871	29.792	0.152	0.152	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.048	0.030	28.131	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	61	CYS	0	-0.066	-0.033	26.120	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.005	0.004	24.848	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	63	ASP	-1	-0.889	-0.946	24.597	-0.273	-0.273	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.014	-0.022	22.800	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.832	0.905	19.490	0.428	0.428	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.890	-0.923	19.654	-0.479	-0.479	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.066	-0.034	20.151	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	68	MET	0	-0.083	-0.034	17.124	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	69	GLY	0	-0.006	0.009	15.227	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.966	-1.004	12.474	-1.034	-1.034	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.022	-0.019	10.354	0.054	0.054	0.000	0.000	0.000	0.000
65	A	72	ALA	0	-0.013	0.019	14.160	0.003	0.003	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.004	0.003	16.680	0.046	0.046	0.000	0.000	0.000	0.000
67	A	74	ILE	0	-0.002	0.003	19.239	0.019	0.019	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.008	-0.006	22.718	0.018	0.018	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.007	-0.001	24.885	0.011	0.011	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.813	-0.908	28.626	-0.198	-0.198	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.017	-0.012	31.140	0.007	0.007	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.030	0.015	40.131	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	93	PRO	0	-0.048	-0.025	42.087	0.003	0.003	0.000	0.000	0.000	0.000
74	A	94	SER	0	0.012	-0.012	42.101	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.039	0.012	39.267	0.001	0.001	0.000	0.000	0.000	0.000
76	A	96	MET	0	0.003	0.011	41.236	0.004	0.004	0.000	0.000	0.000	0.000
77	A	97	SER	0	-0.048	-0.033	44.468	0.006	0.006	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.024	-0.012	40.682	0.003	0.003	0.000	0.000	0.000	0.000
79	A	99	GLY	0	0.044	0.023	43.652	0.002	0.002	0.000	0.000	0.000	0.000
80	A	100	ALA	0	-0.062	-0.024	44.283	0.004	0.004	0.000	0.000	0.000	0.000
81	A	101	ALA	0	-0.019	-0.014	47.208	0.004	0.004	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.828	-0.890	45.390	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	103	ASP	-1	-0.835	-0.921	45.128	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	104	GLN	0	0.017	-0.002	39.621	0.000	0.000	0.000	0.000	0.000	0.000
85	A	105	GLN	0	-0.013	-0.006	39.219	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	106	LEU	0	-0.008	0.006	41.099	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	107	THR	0	0.002	-0.033	38.142	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.830	-0.880	35.653	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.792	-0.903	36.865	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.048	-0.010	38.979	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	111	ASN	0	-0.046	-0.043	34.324	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.020	0.028	34.195	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	113	ALA	0	-0.079	-0.041	35.021	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.027	-0.003	33.619	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	ALA	0	0.031	0.020	30.710	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.901	0.939	31.193	0.145	0.145	0.000	0.000	0.000	0.000
97	A	117	GLN	0	-0.035	-0.003	32.932	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.036	0.014	29.516	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.844	0.901	24.835	0.312	0.312	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.066	-0.039	28.950	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.055	-0.021	29.737	0.004	0.004	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.047	0.019	26.586	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	123	ILE	0	-0.005	0.007	24.977	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.038	-0.032	19.682	0.033	0.033	0.000	0.000	0.000	0.000
105	A	125	TRP	0	0.005	0.006	19.496	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	126	ASN	0	0.009	-0.011	24.614	0.013	0.013	0.000	0.000	0.000	0.000
107	A	127	PHE	0	-0.018	-0.004	23.987	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	128	THR	0	0.006	0.005	28.844	0.020	0.020	0.000	0.000	0.000	0.000
109	A	129	PRO	0	0.065	0.024	29.545	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	130	VAL	0	-0.032	-0.018	31.733	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.012	-0.017	30.788	0.005	0.005	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.765	-0.863	34.377	-0.124	-0.124	0.000	0.000	0.000	0.000
113	A	133	ILE	0	0.007	0.010	36.504	0.001	0.001	0.000	0.000	0.000	0.000
114	A	134	ASN	0	0.011	0.012	40.025	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	VAL	0	-0.025	-0.033	42.736	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	ASN	0	-0.012	-0.007	44.790	0.006	0.006	0.000	0.000	0.000	0.000
117	A	137	PRO	0	-0.018	-0.014	46.965	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	ALA	0	-0.023	-0.011	49.718	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.078	-0.047	43.502	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.010	0.019	44.860	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	VAL	0	-0.035	-0.014	39.755	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.060	-0.024	37.314	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.058	0.018	40.898	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.811	-0.900	43.011	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	145	ARG	1	0.905	0.966	35.401	0.127	0.127	0.000	0.000	0.000	0.000
126	A	146	ALA	0	0.011	0.008	38.597	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	147	TYR	0	-0.012	-0.007	36.056	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.026	0.001	41.273	0.004	0.004	0.000	0.000	0.000	0.000
129	A	149	SER	0	-0.006	0.008	42.783	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.832	-0.922	43.673	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.097	0.033	39.082	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.008	0.020	39.340	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	153	ARG	1	0.863	0.929	40.890	0.074	0.074	0.000	0.000	0.000	0.000
134	A	154	VAL	0	0.004	0.002	36.628	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	155	THR	0	0.007	-0.011	35.751	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.757	0.858	36.559	0.080	0.080	0.000	0.000	0.000	0.000
137	A	157	HIS	0	-0.010	0.004	38.223	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	158	GLY	0	0.052	0.025	34.834	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	159	ARG	1	0.805	0.874	32.987	0.115	0.115	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.013	0.019	33.732	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.032	0.006	34.292	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	162	LEU	0	-0.028	-0.005	28.287	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	163	ALA	0	0.026	0.021	29.984	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.028	0.010	31.534	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	165	HIS	0	-0.020	-0.018	28.694	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	166	THR	0	-0.026	-0.026	26.196	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.672	0.800	27.719	0.136	0.136	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.816	-0.888	30.139	-0.169	-0.169	0.000	0.000	0.000	0.000
149	A	169	GLY	0	-0.014	-0.003	26.007	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.077	-0.040	25.438	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	171	ALA	0	0.032	0.014	22.303	0.014	0.014	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.023	0.003	24.426	0.004	0.004	0.000	0.000	0.000	0.000
153	A	173	CYS	0	-0.035	-0.016	24.551	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	174	ALA	0	0.012	0.028	26.119	0.015	0.015	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.778	0.896	27.721	0.182	0.182	0.000	0.000	0.000	0.000
156	A	176	HIS	0	-0.031	-0.053	30.026	0.003	0.003	0.000	0.000	0.000	0.000
157	A	177	PHE	0	0.053	0.041	27.150	0.010	0.010	0.000	0.000	0.000	0.000
158	A	178	PRO	0	-0.027	-0.035	29.179	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.063	0.037	31.319	0.003	0.003	0.000	0.000	0.000	0.000
160	A	180	HIS	0	-0.039	-0.028	34.120	0.002	0.002	0.000	0.000	0.000	0.000
161	A	181	GLY	0	-0.051	-0.020	36.130	0.004	0.004	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.744	-0.847	39.429	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	183	THR	0	-0.020	0.004	37.142	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	HIS	0	0.008	0.010	40.214	0.003	0.003	0.000	0.000	0.000	0.000
165	A	185	GLN	0	-0.038	-0.035	39.367	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.880	-0.910	42.308	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	187	SER	0	-0.006	-0.027	42.916	0.001	0.001	0.000	0.000	0.000	0.000
168	A	188	HIS	0	0.005	-0.007	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.020	-0.012	39.034	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	190	ALA	0	0.018	0.031	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	191	LEU	0	0.006	-0.001	32.805	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.007	0.000	35.271	0.005	0.005	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.822	0.886	36.377	0.053	0.053	0.000	0.000	0.000	0.000
174	A	194	VAL	0	0.002	-0.003	37.335	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	195	SER	0	0.019	0.003	38.593	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	196	LYS	1	0.763	0.880	40.121	0.073	0.073	0.000	0.000	0.000	0.000
177	A	197	SER	0	-0.033	-0.060	39.837	0.000	0.000	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.784	0.825	31.937	0.056	0.056	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.011	0.009	38.020	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.818	-0.878	40.638	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.002	0.003	35.538	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ASP	-1	-0.800	-0.888	34.787	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.048	-0.009	37.078	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	204	GLY	0	0.004	0.000	38.899	0.000	0.000	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.867	-0.924	35.576	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.005	0.000	31.357	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.003	0.010	33.156	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	208	PRO	0	-0.009	-0.006	34.453	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	209	PHE	0	0.040	0.004	29.057	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.812	0.904	29.993	0.070	0.070	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.026	-0.003	31.167	0.000	0.000	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.018	-0.008	30.684	0.001	0.001	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.004	0.029	25.636	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	214	PRO	0	-0.012	-0.006	25.488	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.838	-0.905	25.922	-0.166	-0.166	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.013	-0.015	25.323	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	217	PRO	0	-0.034	-0.009	21.571	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	218	ALA	0	0.011	0.008	20.668	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.007	0.007	22.403	0.032	0.032	0.000	0.000	0.000	0.000
200	A	220	MET	0	-0.027	-0.005	23.414	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.029	-0.026	24.197	0.025	0.025	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.073	0.021	26.692	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	223	HIS	1	0.790	0.874	27.164	0.167	0.167	0.000	0.000	0.000	0.000
204	A	224	ILE	0	0.032	0.025	30.896	0.007	0.007	0.000	0.000	0.000	0.000
205	A	225	VAL	0	-0.030	0.002	32.193	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	226	TYR	0	0.034	-0.010	32.143	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.782	-0.883	35.123	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.030	-0.003	37.307	0.005	0.005	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.038	-0.020	31.585	0.001	0.001	0.000	0.000	0.000	0.000
210	A	230	ASP	-1	-0.790	-0.878	29.553	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	231	ALA	0	0.049	0.039	32.646	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.903	-0.932	32.522	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	233	HIS	0	-0.055	-0.042	28.690	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	234	PRO	0	0.032	0.024	29.239	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	ALA	0	0.058	0.013	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	236	THR	0	-0.035	-0.005	25.103	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	237	LEU	0	-0.046	-0.020	23.955	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	238	SER	0	-0.018	-0.023	25.394	0.016	0.016	0.000	0.000	0.000	0.000
219	A	239	PRO	0	0.044	0.013	22.846	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	240	ARG	1	0.846	0.911	24.006	0.036	0.036	0.000	0.000	0.000	0.000
221	A	241	ILE	0	0.013	0.015	26.718	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	LEU	0	-0.022	-0.016	21.507	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.024	-0.029	20.005	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	244	GLY	0	0.036	0.023	21.874	0.001	0.001	0.000	0.000	0.000	0.000
225	A	245	LEU	0	-0.046	-0.016	25.148	0.003	0.003	0.000	0.000	0.000	0.000
226	A	246	LEU	0	0.010	-0.004	22.778	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.749	0.849	16.959	0.284	0.284	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.937	-0.969	21.398	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.777	-0.854	23.599	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	250	TRP	0	-0.079	-0.061	25.637	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	251	GLY	0	0.020	0.031	22.212	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	252	TYR	0	-0.050	-0.039	21.154	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	253	ASP	-1	-0.832	-0.907	15.536	-0.376	-0.376	0.000	0.000	0.000	0.000
234	A	254	GLY	0	0.008	0.013	16.809	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	255	VAL	0	-0.013	-0.013	16.198	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	256	ILE	0	0.005	0.020	18.248	0.040	0.040	0.000	0.000	0.000	0.000
237	A	257	VAL	0	-0.010	-0.005	18.939	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.001	-0.003	21.290	0.027	0.027	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.784	-0.908	23.657	-0.187	-0.187	0.000	0.000	0.000	0.000
240	A	260	SER	0	-0.002	-0.017	26.121	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.038	-0.013	23.226	0.024	0.024	0.000	0.000	0.000	0.000
242	A	262	GLY	0	-0.006	-0.018	26.730	0.001	0.001	0.000	0.000	0.000	0.000
243	A	263	MET	0	-0.043	0.012	29.791	0.002	0.002	0.000	0.000	0.000	0.000
244	A	264	GLN	0	0.037	0.005	32.699	0.004	0.004	0.000	0.000	0.000	0.000
245	A	265	ALA	0	0.080	0.040	34.901	0.004	0.004	0.000	0.000	0.000	0.000
246	A	266	ILE	0	-0.044	-0.010	28.332	0.004	0.004	0.000	0.000	0.000	0.000
247	A	267	ASP	-1	-0.803	-0.912	31.190	-0.130	-0.130	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.055	-0.020	32.566	0.005	0.005	0.000	0.000	0.000	0.000
249	A	269	ASN	0	-0.097	-0.055	33.429	0.013	0.013	0.000	0.000	0.000	0.000
250	A	270	TYR	0	0.007	0.009	28.338	0.002	0.002	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.017	0.018	28.135	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	272	ARG	1	0.780	0.877	26.165	0.160	0.160	0.000	0.000	0.000	0.000
253	A	273	GLY	0	0.057	0.017	22.444	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	274	GLU	-1	-0.879	-0.933	21.830	-0.090	-0.090	0.000	0.000	0.000	0.000
255	A	275	ALA	0	0.047	0.017	23.061	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.010	0.007	19.854	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	277	VAL	0	0.012	0.004	17.851	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	278	ARG	1	0.807	0.903	18.986	0.083	0.083	0.000	0.000	0.000	0.000
259	A	279	ALA	0	0.048	0.020	20.763	0.009	0.009	0.000	0.000	0.000	0.000
260	A	280	LEU	0	-0.033	-0.012	14.484	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	281	ARG	1	0.875	0.935	16.594	0.030	0.030	0.000	0.000	0.000	0.000
262	A	282	ALA	0	-0.024	0.011	18.229	0.021	0.021	0.000	0.000	0.000	0.000
263	A	283	GLY	0	0.075	0.033	18.000	0.021	0.021	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.012	0.015	17.793	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	285	ASP	-1	-0.772	-0.866	14.526	-0.472	-0.472	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.008	0.002	14.634	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	287	VAL	0	0.009	-0.002	17.281	0.063	0.063	0.000	0.000	0.000	0.000
268	A	288	MET	0	0.032	0.026	19.976	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	289	ALA	0	-0.006	0.010	21.478	0.035	0.035	0.000	0.000	0.000	0.000
270	A	290	LEU	0	-0.020	-0.005	23.343	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.005	-0.019	26.537	0.019	0.019	0.000	0.000	0.000	0.000
272	A	292	ARG	1	0.882	0.933	28.332	0.116	0.116	0.000	0.000	0.000	0.000
273	A	293	ARG	1	0.933	0.962	25.488	0.238	0.238	0.000	0.000	0.000	0.000
274	A	294	GLU	-1	-0.746	-0.867	25.906	-0.161	-0.161	0.000	0.000	0.000	0.000
275	A	295	VAL	0	-0.024	-0.016	26.716	0.003	0.003	0.000	0.000	0.000	0.000
276	A	296	GLN	0	0.017	0.036	23.105	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.018	-0.002	22.079	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	298	ALA	0	-0.004	0.002	22.046	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	299	THR	0	-0.047	-0.037	20.335	0.013	0.013	0.000	0.000	0.000	0.000
280	A	300	LEU	0	-0.014	-0.011	16.937	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	301	ALA	0	0.002	0.006	17.516	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	302	ALA	0	0.006	0.015	18.803	0.015	0.015	0.000	0.000	0.000	0.000
283	A	303	VAL	0	-0.010	-0.014	14.041	0.014	0.014	0.000	0.000	0.000	0.000
284	A	304	ALA	0	-0.028	-0.023	14.189	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	305	GLU	-1	-0.911	-0.948	14.385	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	306	TYR	0	-0.070	-0.030	13.543	0.024	0.024	0.000	0.000	0.000	0.000
287	A	307	VAL	0	0.012	0.002	9.057	0.047	0.047	0.000	0.000	0.000	0.000
288	A	308	PRO	0	-0.013	0.009	9.780	0.043	0.043	0.000	0.000	0.000	0.000
289	A	309	GLU	-1	-0.887	-0.945	10.213	0.458	0.458	0.000	0.000	0.000	0.000
290	A	310	ASN	0	-0.036	-0.035	10.950	0.029	0.029	0.000	0.000	0.000	0.000
291	A	311	GLN	0	-0.015	-0.009	5.113	-0.476	-0.445	-0.001	-0.001	-0.029	0.000
292	A	312	ALA	0	0.028	0.013	6.136	-0.295	-0.295	0.000	0.000	0.000	0.000
293	A	313	ALA	0	0.034	0.025	7.175	-0.353	-0.353	0.000	0.000	0.000	0.000
294	A	314	VAL	0	0.016	-0.004	7.386	-0.160	-0.160	0.000	0.000	0.000	0.000
295	A	315	ALA	0	-0.003	-0.003	4.210	-0.455	-0.371	-0.001	-0.013	-0.071	0.000
296	A	316	THR	0	-0.031	-0.013	6.129	-0.236	-0.236	0.000	0.000	0.000	0.000
297	A	317	LYS	1	0.800	0.920	8.825	0.310	0.310	0.000	0.000	0.000	0.000
298	A	318	ARG	1	0.842	0.894	3.857	4.374	4.503	-0.001	-0.020	-0.109	0.000
299	A	319	GLU	-1	-0.776	-0.865	7.287	-2.376	-2.376	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.819	0.898	9.316	0.556	0.556	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.018	-0.001	12.675	0.081	0.081	0.000	0.000	0.000	0.000
302	A	322	ARG	1	0.801	0.875	4.807	3.684	3.684	0.000	0.000	0.000	0.000
303	A	323	ALA	0	-0.044	-0.021	12.148	0.090	0.090	0.000	0.000	0.000	0.000
304	A	324	LEU	0	-0.016	-0.006	13.741	0.095	0.095	0.000	0.000	0.000	0.000
305	A	325	ALA	0	0.023	0.009	14.685	0.062	0.062	0.000	0.000	0.000	0.000
306	A	326	ARG	1	0.811	0.883	9.793	1.317	1.317	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.884	0.972	16.257	0.401	0.401	0.000	0.000	0.000	0.000
308	A	328	PHE	0	-0.020	-0.009	19.268	0.061	0.061	0.000	0.000	0.000	0.000
309	A	329	PRO	0	0.063	0.044	19.339	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	330	ALA	0	0.038	0.017	19.886	0.045	0.045	0.000	0.000	0.000	0.000
311	A	331	GLN	0	0.025	0.021	21.520	0.009	0.009	0.000	0.000	0.000	0.000
312	A	332	ALA	0	0.011	0.029	23.440	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)