FMO DATABASE

FMODB ID: N94LQ

Calculation Name: 4TVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TVE

Chain ID: A

ChEMBL ID:

UniProt ID: G0W5T0

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3408601.136147
FMO2-HF: Nuclear repulsion	3302951.599653
FMO2-HF: Total energy	-105649.536494
FMO2-MP2: Total energy	-105954.651274

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:31:SER)

Summations of interaction energy for fragment #1(A:31: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.
-29.57	-30.621	16.088	-8.277	-6.759	-0.081

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.063

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	33	GLU	-1	-0.942	-0.970	3.681	-2.771	-1.467	0.002	-0.570	-0.736	0.002
4	A	34	GLY	0	-0.003	-0.007	6.240	0.345	0.345	0.000	0.000	0.000	0.000
5	A	35	PHE	0	-0.035	-0.006	2.975	-0.375	0.194	0.078	-0.142	-0.505	0.000
6	A	36	PRO	0	-0.020	0.006	5.101	0.483	0.523	-0.001	0.000	-0.039	0.000
7	A	37	LYS	1	0.941	0.958	6.896	0.074	0.074	0.000	0.000	0.000	0.000
8	A	38	PRO	0	-0.012	-0.012	8.384	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.032	-0.007	11.054	0.056	0.056	0.000	0.000	0.000	0.000
10	A	40	THR	0	0.029	0.010	14.483	0.037	0.037	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.006	-0.016	17.364	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	42	SER	0	-0.047	-0.015	19.691	0.006	0.006	0.000	0.000	0.000	0.000
13	A	43	THR	0	-0.039	-0.036	16.051	0.003	0.003	0.000	0.000	0.000	0.000
14	A	44	PHE	0	0.022	0.020	17.676	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	45	ASP	-1	-0.781	-0.903	19.452	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	46	ASN	0	-0.028	-0.028	21.665	0.004	0.004	0.000	0.000	0.000	0.000
17	A	47	GLU	-1	-0.791	-0.867	16.029	-0.447	-0.447	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.063	-0.026	17.388	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	49	LYS	1	0.857	0.937	21.322	0.183	0.183	0.000	0.000	0.000	0.000
20	A	50	ASN	0	-0.047	-0.013	20.508	0.035	0.035	0.000	0.000	0.000	0.000
21	A	51	GLY	0	0.043	0.026	20.961	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	52	LEU	0	-0.024	-0.013	21.418	0.016	0.016	0.000	0.000	0.000	0.000
23	A	53	HIS	1	0.810	0.882	15.872	0.372	0.372	0.000	0.000	0.000	0.000
24	A	54	ILE	0	0.009	0.018	15.987	0.053	0.053	0.000	0.000	0.000	0.000
25	A	55	VAL	0	-0.006	-0.010	14.999	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	56	GLU	-1	-0.862	-0.924	10.345	-0.661	-0.661	0.000	0.000	0.000	0.000
27	A	57	PHE	0	0.030	0.003	13.435	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	58	PHE	0	0.017	-0.009	10.031	0.030	0.030	0.000	0.000	0.000	0.000
29	A	59	SER	0	0.064	0.031	14.484	0.039	0.039	0.000	0.000	0.000	0.000
30	A	60	PRO	0	0.013	-0.002	13.368	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	61	TYR	0	-0.042	-0.008	14.621	0.031	0.031	0.000	0.000	0.000	0.000
32	A	62	CYS	0	0.112	0.088	12.763	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	63	HIS	0	0.043	0.031	16.527	0.014	0.014	0.000	0.000	0.000	0.000
34	A	64	HIS	1	0.832	0.885	16.490	0.023	0.023	0.000	0.000	0.000	0.000
35	A	66	LYS	1	1.004	0.996	10.505	-0.379	-0.379	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.009	-0.007	9.907	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	68	LEU	0	-0.018	-0.007	11.033	0.020	0.020	0.000	0.000	0.000	0.000
38	A	69	ALA	0	0.068	0.045	6.017	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	70	PRO	0	0.051	0.019	5.850	-0.604	-0.604	0.000	0.000	0.000	0.000
40	A	71	ILE	0	-0.041	-0.015	6.905	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	72	TRP	0	0.010	0.023	7.842	0.094	0.094	0.000	0.000	0.000	0.000
42	A	73	GLU	-1	-0.825	-0.901	1.742	-25.698	-28.662	16.009	-7.565	-5.479	-0.083
43	A	74	LYS	1	0.876	0.927	5.808	0.524	0.524	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.032	-0.052	7.415	0.230	0.230	0.000	0.000	0.000	0.000
45	A	76	TRP	0	0.031	0.011	6.576	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	77	GLU	-1	-0.930	-0.973	6.552	-0.881	-0.881	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.123	-0.058	8.627	0.247	0.247	0.000	0.000	0.000	0.000
48	A	79	PHE	0	-0.003	-0.013	11.837	0.113	0.113	0.000	0.000	0.000	0.000
49	A	80	HIS	0	-0.010	0.010	10.606	0.144	0.144	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.906	-0.939	13.077	-0.493	-0.493	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.793	-0.879	15.687	-0.288	-0.288	0.000	0.000	0.000	0.000
52	A	83	GLY	0	0.013	0.002	16.504	0.047	0.047	0.000	0.000	0.000	0.000
53	A	84	SER	0	0.011	-0.006	15.845	0.043	0.043	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.831	0.937	18.280	0.282	0.282	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.055	-0.021	20.444	0.043	0.043	0.000	0.000	0.000	0.000
56	A	87	ASN	0	-0.050	-0.023	20.875	0.005	0.005	0.000	0.000	0.000	0.000
57	A	88	ILE	0	-0.037	-0.014	18.063	0.021	0.021	0.000	0.000	0.000	0.000
58	A	89	THR	0	0.027	0.014	13.643	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	90	LEU	0	-0.030	-0.004	11.224	0.057	0.057	0.000	0.000	0.000	0.000
60	A	91	SER	0	0.013	-0.007	11.458	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	92	GLN	0	-0.022	-0.026	7.363	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	93	VAL	0	0.035	0.020	12.038	0.037	0.037	0.000	0.000	0.000	0.000
63	A	94	ASN	0	-0.002	-0.002	12.355	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	95	CYS	0	-0.008	-0.037	14.157	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	96	VAL	0	-0.064	-0.022	16.706	0.012	0.012	0.000	0.000	0.000	0.000
66	A	97	GLU	-1	-0.916	-0.948	14.836	0.125	0.125	0.000	0.000	0.000	0.000
67	A	98	ASP	-1	-0.810	-0.901	17.436	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	99	GLY	0	0.015	0.011	19.603	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	100	ASP	-1	-0.896	-0.949	22.351	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.021	-0.009	18.997	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	103	SER	0	-0.010	0.010	21.975	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	104	LYS	1	0.826	0.917	24.801	0.144	0.144	0.000	0.000	0.000	0.000
73	A	105	GLU	-1	-0.851	-0.898	22.184	-0.166	-0.166	0.000	0.000	0.000	0.000
74	A	106	ASN	0	-0.068	-0.029	24.630	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	ILE	0	-0.051	-0.036	19.568	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	108	GLU	-1	-0.940	-0.967	22.940	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	109	TYR	0	-0.046	-0.018	21.196	0.010	0.010	0.000	0.000	0.000	0.000
78	A	110	PHE	0	0.023	0.011	17.065	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	111	PRO	0	-0.009	-0.039	14.784	0.025	0.025	0.000	0.000	0.000	0.000
80	A	112	TYR	0	-0.004	-0.001	16.838	0.010	0.010	0.000	0.000	0.000	0.000
81	A	113	ILE	0	-0.054	-0.021	15.263	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	114	LYS	1	0.870	0.958	18.037	0.202	0.202	0.000	0.000	0.000	0.000
83	A	115	LEU	0	-0.015	0.006	19.377	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	116	TYR	0	-0.032	-0.065	20.609	0.027	0.027	0.000	0.000	0.000	0.000
85	A	117	GLY	0	0.056	0.019	22.243	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	118	PRO	0	-0.002	0.011	24.434	0.008	0.008	0.000	0.000	0.000	0.000
87	A	119	SER	0	-0.063	-0.029	26.201	0.011	0.011	0.000	0.000	0.000	0.000
88	A	120	GLY	0	0.004	0.009	25.899	0.014	0.014	0.000	0.000	0.000	0.000
89	A	121	PHE	0	-0.016	-0.017	23.884	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	122	ILE	0	-0.017	0.002	25.066	0.012	0.012	0.000	0.000	0.000	0.000
91	A	123	LYS	1	0.820	0.889	25.104	0.200	0.200	0.000	0.000	0.000	0.000
92	A	124	ASN	0	0.056	0.035	23.184	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	125	TYR	0	-0.009	-0.011	18.535	0.007	0.007	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.858	-0.929	21.205	-0.163	-0.163	0.000	0.000	0.000	0.000
95	A	127	GLY	0	-0.015	0.003	22.422	0.017	0.017	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.017	0.004	20.598	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	129	ARG	1	0.851	0.920	15.455	0.195	0.195	0.000	0.000	0.000	0.000
98	A	130	LYS	1	0.929	0.952	15.355	0.130	0.130	0.000	0.000	0.000	0.000
99	A	131	GLU	-1	-0.711	-0.830	12.195	-0.444	-0.444	0.000	0.000	0.000	0.000
100	A	132	GLU	-1	-0.860	-0.925	14.351	-0.190	-0.190	0.000	0.000	0.000	0.000
101	A	133	ALA	0	-0.035	-0.018	17.814	0.008	0.008	0.000	0.000	0.000	0.000
102	A	134	PHE	0	0.018	0.003	13.326	0.011	0.011	0.000	0.000	0.000	0.000
103	A	135	ILE	0	0.042	0.030	14.304	0.008	0.008	0.000	0.000	0.000	0.000
104	A	136	LYS	1	0.872	0.925	17.907	0.212	0.212	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.008	0.009	20.037	0.019	0.019	0.000	0.000	0.000	0.000
106	A	138	ALA	0	0.030	0.012	18.144	0.015	0.015	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.808	0.864	20.159	0.309	0.309	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.818	0.903	22.821	0.193	0.193	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.746	-0.856	22.988	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	142	ALA	0	0.008	0.016	22.182	0.013	0.013	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.040	-0.022	24.286	0.011	0.011	0.000	0.000	0.000	0.000
112	A	144	ASP	-1	-0.835	-0.902	27.618	-0.143	-0.143	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.016	-0.030	29.622	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.044	-0.006	32.028	0.006	0.006	0.000	0.000	0.000	0.000
115	A	147	ASN	0	-0.082	-0.057	26.217	0.012	0.012	0.000	0.000	0.000	0.000
116	A	148	VAL	0	0.000	0.004	26.037	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.790	-0.868	29.261	-0.131	-0.131	0.000	0.000	0.000	0.000
118	A	150	ILE	0	0.082	0.026	29.950	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.088	-0.053	31.730	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	152	HIS	1	0.803	0.883	30.635	0.150	0.150	0.000	0.000	0.000	0.000
121	A	153	VAL	0	0.033	0.052	26.152	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	154	GLU	-1	-0.865	-0.932	24.819	-0.240	-0.240	0.000	0.000	0.000	0.000
123	A	155	SER	0	0.002	-0.011	28.346	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	156	GLN	0	0.003	-0.022	24.365	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	157	SER	0	-0.057	-0.026	27.223	0.000	0.000	0.000	0.000	0.000	0.000
126	A	158	ILE	0	-0.004	-0.015	24.900	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.016	0.008	28.009	0.015	0.015	0.000	0.000	0.000	0.000
128	A	160	LEU	0	-0.037	-0.022	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.085	0.038	29.633	0.012	0.012	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.980	0.967	32.096	0.077	0.077	0.000	0.000	0.000	0.000
131	A	163	LEU	0	-0.026	-0.003	27.940	0.005	0.005	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.772	-0.873	25.695	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	165	PHE	0	0.054	0.021	29.146	0.002	0.002	0.000	0.000	0.000	0.000
134	A	166	ALA	0	0.011	0.001	32.304	0.004	0.004	0.000	0.000	0.000	0.000
135	A	167	LYS	1	0.820	0.891	24.486	0.139	0.139	0.000	0.000	0.000	0.000
136	A	168	TYR	0	0.045	0.016	25.327	0.004	0.004	0.000	0.000	0.000	0.000
137	A	169	LEU	0	-0.005	0.013	30.340	0.005	0.005	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.041	-0.017	31.189	0.006	0.006	0.000	0.000	0.000	0.000
139	A	171	GLY	0	-0.007	-0.003	31.085	0.007	0.007	0.000	0.000	0.000	0.000
140	A	172	LYS	1	0.867	0.930	26.291	0.055	0.055	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.031	0.028	25.319	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.931	0.960	17.947	0.282	0.282	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.886	-0.942	23.887	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	176	PRO	0	-0.020	-0.016	26.901	0.005	0.005	0.000	0.000	0.000	0.000
145	A	177	ILE	0	0.002	0.020	28.227	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	178	LEU	0	-0.010	-0.004	30.942	0.012	0.012	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.002	-0.010	32.757	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	180	SER	0	0.039	0.023	35.002	0.008	0.008	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.034	-0.037	36.953	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	182	TRP	0	0.048	-0.006	37.023	0.005	0.005	0.000	0.000	0.000	0.000
151	A	183	PRO	0	-0.035	-0.014	41.237	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	THR	0	0.070	0.033	39.644	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	185	ASN	0	-0.025	-0.025	39.698	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.907	-0.952	38.392	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	187	MET	0	-0.067	0.010	34.631	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.952	0.976	30.855	0.144	0.144	0.000	0.000	0.000	0.000
157	A	189	ASN	0	0.054	0.017	28.060	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	190	SER	0	0.057	0.012	31.338	0.006	0.006	0.000	0.000	0.000	0.000
159	A	191	ASP	-1	-0.886	-0.944	32.356	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	192	ASP	-1	-0.781	-0.868	33.299	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	193	ARG	1	0.919	0.954	35.798	0.107	0.107	0.000	0.000	0.000	0.000
162	A	194	ILE	0	0.023	0.021	37.597	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	ALA	0	-0.035	-0.014	41.381	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.016	-0.004	40.416	0.001	0.001	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.890	-0.936	46.038	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	198	ASN	0	-0.088	-0.057	49.225	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	199	CYS	0	-0.045	-0.011	43.650	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	200	ALA	0	0.007	0.006	47.983	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	201	ASP	-1	-0.867	-0.935	47.110	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	203	THR	0	0.049	0.020	42.334	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	204	THR	0	0.006	-0.020	42.059	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.040	0.020	40.048	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	206	GLN	0	-0.016	-0.024	37.508	0.000	0.000	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.870	0.950	37.393	0.084	0.084	0.000	0.000	0.000	0.000
175	A	208	ALA	0	0.017	0.013	37.786	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	209	TRP	0	0.006	-0.009	33.360	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	LYS	1	0.865	0.937	31.820	0.150	0.150	0.000	0.000	0.000	0.000
178	A	211	MET	0	-0.041	-0.010	32.826	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	212	LEU	0	0.031	0.009	33.884	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	213	SER	0	-0.036	-0.021	30.201	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.805	0.896	28.639	0.161	0.161	0.000	0.000	0.000	0.000
182	A	215	ASN	0	0.008	-0.005	30.015	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.018	0.011	31.374	0.002	0.002	0.000	0.000	0.000	0.000
184	A	217	LEU	0	0.003	0.028	23.791	0.000	0.000	0.000	0.000	0.000	0.000
185	A	218	ALA	0	-0.041	-0.026	26.617	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.886	-0.936	28.236	-0.118	-0.118	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.060	-0.015	26.539	0.008	0.008	0.000	0.000	0.000	0.000
188	A	221	VAL	0	-0.037	-0.021	27.606	0.007	0.007	0.000	0.000	0.000	0.000
189	A	222	LEU	0	0.022	0.013	24.048	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	223	THR	0	0.037	0.005	28.132	0.013	0.013	0.000	0.000	0.000	0.000
191	A	224	GLY	0	0.017	0.014	29.233	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	225	HIS	0	-0.028	0.011	30.342	0.010	0.010	0.000	0.000	0.000	0.000
193	A	226	MET	0	-0.044	-0.012	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	227	ASN	0	0.042	0.024	35.473	0.006	0.006	0.000	0.000	0.000	0.000
195	A	228	CYS	0	0.027	0.001	38.385	0.002	0.002	0.000	0.000	0.000	0.000
196	A	229	GLU	-1	-0.913	-0.962	41.435	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.910	-0.942	35.678	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	231	ASN	0	-0.114	-0.068	36.336	0.006	0.006	0.000	0.000	0.000	0.000
199	A	232	PRO	0	0.081	0.044	40.196	0.001	0.001	0.000	0.000	0.000	0.000
200	A	233	LEU	0	-0.023	-0.008	41.449	0.001	0.001	0.000	0.000	0.000	0.000
201	A	234	ILE	0	0.057	0.027	36.841	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	ASN	0	-0.030	-0.018	42.985	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.949	-0.967	43.283	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	238	LEU	0	-0.055	-0.006	39.563	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLY	0	-0.014	0.004	44.249	0.000	0.000	0.000	0.000	0.000	0.000
206	A	240	PHE	0	-0.060	-0.052	40.932	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	GLY	0	0.061	0.023	46.343	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	242	GLU	-1	-0.875	-0.952	48.399	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	243	LEU	0	-0.035	-0.017	43.642	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	SER	0	-0.028	-0.021	45.200	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	245	LYS	1	0.961	0.972	46.220	0.048	0.048	0.000	0.000	0.000	0.000
212	A	246	ILE	0	0.006	0.028	49.503	0.002	0.002	0.000	0.000	0.000	0.000
213	A	247	LYS	1	0.905	0.953	51.989	0.048	0.048	0.000	0.000	0.000	0.000
214	A	248	ASN	0	0.002	-0.013	55.133	0.002	0.002	0.000	0.000	0.000	0.000
215	A	249	HIS	0	0.088	0.048	54.396	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	250	ARG	1	0.921	0.979	57.310	0.039	0.039	0.000	0.000	0.000	0.000
217	A	251	SER	0	-0.041	-0.019	54.971	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.830	-0.905	51.847	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	253	ARG	1	0.785	0.899	47.926	0.064	0.064	0.000	0.000	0.000	0.000
220	A	254	VAL	0	0.032	0.009	47.159	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	255	PRO	0	0.044	0.009	41.795	0.001	0.001	0.000	0.000	0.000	0.000
222	A	256	ARG	1	0.869	0.961	42.495	0.065	0.065	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.034	0.009	38.184	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.022	-0.008	38.353	0.006	0.006	0.000	0.000	0.000	0.000
225	A	259	LEU	0	-0.009	0.019	34.342	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	260	VAL	0	-0.014	-0.014	33.061	0.007	0.007	0.000	0.000	0.000	0.000
227	A	261	LEU	0	-0.014	-0.007	32.564	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	262	PRO	0	0.025	0.021	28.345	0.006	0.006	0.000	0.000	0.000	0.000
229	A	263	ASN	0	-0.026	-0.029	27.286	0.009	0.009	0.000	0.000	0.000	0.000
230	A	264	ARG	1	0.838	0.907	30.744	0.058	0.058	0.000	0.000	0.000	0.000
231	A	265	ALA	0	0.018	0.019	34.222	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	266	THR	0	-0.009	-0.003	35.726	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	ASN	0	-0.002	-0.014	38.601	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	268	ASN	0	0.011	0.006	34.070	0.003	0.003	0.000	0.000	0.000	0.000
235	A	269	LEU	0	0.047	0.044	36.524	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	270	PHE	0	-0.009	-0.003	38.450	0.005	0.005	0.000	0.000	0.000	0.000
237	A	271	ILE	0	-0.003	-0.004	40.417	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	272	PHE	0	-0.001	0.009	41.426	0.003	0.003	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.886	0.927	43.316	0.054	0.054	0.000	0.000	0.000	0.000
240	A	274	GLY	0	0.017	0.028	45.987	0.003	0.003	0.000	0.000	0.000	0.000
241	A	275	ASP	-1	-0.837	-0.915	47.235	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	276	ILE	0	-0.023	-0.018	44.167	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	277	ALA	0	-0.002	0.001	46.646	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	278	SER	0	-0.086	-0.042	45.090	0.001	0.001	0.000	0.000	0.000	0.000
245	A	279	PRO	0	0.027	0.018	44.622	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.042	-0.005	37.962	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	SER	0	0.029	0.015	39.867	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	282	GLN	0	0.057	0.038	41.107	0.001	0.001	0.000	0.000	0.000	0.000
249	A	283	TYR	0	-0.022	-0.026	38.727	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	GLN	0	-0.045	-0.048	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.882	-0.931	37.235	-0.079	-0.079	0.000	0.000	0.000	0.000
252	A	286	PHE	0	-0.118	-0.068	39.066	0.004	0.004	0.000	0.000	0.000	0.000
253	A	287	ALA	0	-0.021	-0.031	34.759	0.002	0.002	0.000	0.000	0.000	0.000
254	A	288	THR	0	0.002	0.006	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	289	ARG	1	0.885	0.959	35.847	0.068	0.068	0.000	0.000	0.000	0.000
256	A	290	THR	0	0.006	0.007	36.068	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.028	-0.013	37.368	0.005	0.005	0.000	0.000	0.000	0.000
258	A	292	ALA	0	0.022	0.019	38.486	0.001	0.001	0.000	0.000	0.000	0.000
259	A	293	ASN	0	0.023	0.012	35.946	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)