FMO DATABASE

FMODB ID: G5Z31

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:

Apendix: None

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4481162.938044
FMO2-HF: Nuclear repulsion	4363095.095915
FMO2-HF: Total energy	-118067.84213
FMO2-MP2: Total energy	-118412.058229

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.
-8.296	-3.078	0.17	-2.179	-3.211	0.01

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 : 0.025 / q_NPA : -0.002

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	-0.024	-0.011	2.977	-5.483	-2.004	0.098	-1.730	-1.847	0.011
4	A	11	ASP	-1	-0.799	-0.874	2.959	-5.060	-4.013	0.074	-0.322	-0.799	-0.001
5	A	12	PRO	0	0.016	0.032	3.943	-2.410	-1.961	0.001	-0.108	-0.343	0.000
6	A	13	VAL	0	0.005	0.007	4.911	0.052	0.146	-0.001	-0.005	-0.089	0.000
7	A	14	ARG	1	0.904	0.939	6.870	1.072	1.072	0.000	0.000	0.000	0.000
8	A	15	PRO	0	0.047	0.017	10.478	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.049	0.013	13.497	0.014	0.014	0.000	0.000	0.000	0.000
10	A	17	GLN	0	0.005	0.011	9.023	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.006	0.006	10.853	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.025	-0.003	14.368	0.091	0.091	0.000	0.000	0.000	0.000
13	A	20	MET	0	0.018	0.018	17.937	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.034	-0.007	20.742	0.038	0.038	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.746	-0.852	23.462	-0.217	-0.217	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.042	0.013	24.823	0.000	0.000	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.013	-0.004	28.614	0.010	0.010	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.029	0.011	31.933	0.011	0.011	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.024	0.034	32.235	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.875	-0.931	32.533	-0.154	-0.154	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.004	0.000	25.000	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.778	-0.848	29.584	-0.184	-0.184	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.887	0.903	28.686	0.125	0.125	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.821	-0.892	27.454	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.046	-0.056	25.877	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.016	0.021	24.178	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.031	-0.020	22.726	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.007	-0.014	22.175	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.026	0.000	20.314	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.924	0.970	18.165	0.332	0.332	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.931	-0.963	17.277	-0.277	-0.277	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.056	-0.026	16.872	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	40	GLY	0	-0.045	-0.018	14.021	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.046	-0.017	14.427	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.034	0.023	15.054	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.017	-0.014	15.976	0.006	0.006	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.022	0.006	19.186	0.029	0.029	0.000	0.000	0.000	0.000
38	A	45	CYS	0	-0.034	-0.006	22.911	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.042	-0.016	26.067	0.015	0.015	0.000	0.000	0.000	0.000
40	A	47	PHE	0	0.026	-0.019	28.542	0.006	0.006	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.067	0.034	32.793	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.807	0.882	31.066	0.188	0.188	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.068	-0.052	31.194	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.013	-0.003	33.570	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.888	-0.943	35.732	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	53	SER	0	-0.004	-0.017	37.770	0.006	0.006	0.000	0.000	0.000	0.000
47	A	54	ALA	0	0.037	0.009	36.288	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.922	-0.948	35.361	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.021	0.001	33.853	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.016	0.016	31.054	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.901	0.933	30.942	0.171	0.171	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.840	0.924	30.236	0.143	0.143	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.021	0.022	28.766	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	61	CYS	0	-0.048	-0.030	26.501	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.021	0.002	25.217	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	63	ASP	-1	-0.872	-0.940	25.113	-0.249	-0.249	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.036	-0.026	23.172	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.890	0.939	19.293	0.431	0.431	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.967	-0.964	20.209	-0.400	-0.400	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.087	-0.046	20.447	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	68	MET	0	-0.055	-0.027	17.623	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	69	GLY	0	-0.001	0.015	15.714	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.989	-1.013	12.794	-1.013	-1.013	0.000	0.000	0.000	0.000
64	A	71	HIS	0	0.011	-0.008	10.225	0.030	0.030	0.000	0.000	0.000	0.000
65	A	72	ALA	0	-0.034	0.006	14.359	0.019	0.019	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.016	0.002	16.863	0.030	0.030	0.000	0.000	0.000	0.000
67	A	74	ILE	0	0.002	-0.008	19.482	0.020	0.020	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.003	-0.003	23.086	0.015	0.015	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.008	0.003	25.325	0.012	0.012	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.861	-0.936	29.060	-0.198	-0.198	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.024	-0.003	31.361	0.016	0.016	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.026	0.013	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	93	PRO	0	-0.044	-0.022	42.071	0.003	0.003	0.000	0.000	0.000	0.000
74	A	94	SER	0	0.021	0.000	42.135	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.044	0.015	39.812	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	MET	0	0.043	0.029	41.826	0.004	0.004	0.000	0.000	0.000	0.000
77	A	97	SER	0	-0.058	-0.035	45.098	0.005	0.005	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.013	-0.002	41.187	0.003	0.003	0.000	0.000	0.000	0.000
79	A	99	GLY	0	0.060	0.030	44.048	0.002	0.002	0.000	0.000	0.000	0.000
80	A	100	ALA	0	-0.060	-0.021	44.730	0.004	0.004	0.000	0.000	0.000	0.000
81	A	101	ALA	0	-0.042	-0.024	47.690	0.003	0.003	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.853	-0.899	45.600	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	103	ASP	-1	-0.821	-0.907	45.650	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.020	-0.031	40.261	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	105	GLN	0	0.007	-0.008	39.972	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.024	0.025	41.681	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.014	-0.041	38.632	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.839	-0.886	35.972	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.811	-0.894	37.366	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.060	-0.024	39.287	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	111	ASN	0	-0.042	-0.042	34.626	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.004	0.019	34.488	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	113	ALA	0	-0.062	-0.040	35.052	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.011	0.005	33.994	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	ALA	0	0.034	0.014	30.858	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.895	0.947	31.424	0.150	0.150	0.000	0.000	0.000	0.000
97	A	117	GLN	0	-0.030	-0.004	33.380	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.024	0.006	29.744	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.863	0.917	25.234	0.307	0.307	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.073	-0.032	29.314	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.048	-0.023	30.367	0.005	0.005	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.036	0.025	26.949	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	123	ILE	0	-0.010	-0.001	25.506	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.011	-0.012	19.940	0.034	0.034	0.000	0.000	0.000	0.000
105	A	125	TRP	0	0.003	0.008	19.705	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	126	ASN	0	0.016	-0.008	24.983	0.014	0.014	0.000	0.000	0.000	0.000
107	A	127	PHE	0	-0.008	-0.016	24.388	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.027	0.008	29.203	0.020	0.020	0.000	0.000	0.000	0.000
109	A	129	PRO	0	0.066	0.024	30.090	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	130	VAL	0	-0.015	-0.020	32.232	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.015	-0.016	31.361	0.005	0.005	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.768	-0.863	34.883	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.009	0.000	36.885	0.002	0.002	0.000	0.000	0.000	0.000
114	A	134	ASN	0	0.020	0.013	40.302	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	VAL	0	-0.021	-0.024	42.988	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	ASN	0	-0.014	-0.005	45.097	0.006	0.006	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.001	-0.001	47.410	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	ALA	0	-0.032	-0.021	50.090	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.066	-0.038	43.958	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.015	0.024	45.357	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	VAL	0	-0.013	0.003	40.001	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.051	-0.025	37.484	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.041	0.011	41.060	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.846	-0.934	43.771	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	145	ARG	1	0.904	0.958	35.452	0.131	0.131	0.000	0.000	0.000	0.000
126	A	146	ALA	0	0.008	0.020	39.020	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	147	TYR	0	0.021	-0.002	36.590	0.001	0.001	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.009	-0.003	41.705	0.004	0.004	0.000	0.000	0.000	0.000
129	A	149	SER	0	-0.004	0.004	43.293	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.855	-0.924	43.920	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.094	0.030	39.278	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.007	0.019	39.745	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	153	ARG	1	0.873	0.934	41.434	0.079	0.079	0.000	0.000	0.000	0.000
134	A	154	VAL	0	0.004	0.001	37.005	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	155	THR	0	-0.003	-0.019	35.925	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.792	0.875	36.945	0.088	0.088	0.000	0.000	0.000	0.000
137	A	157	HIS	0	-0.018	0.009	38.792	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	158	GLY	0	0.032	0.011	35.271	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	159	ARG	1	0.879	0.916	33.506	0.128	0.128	0.000	0.000	0.000	0.000
140	A	160	ALA	0	-0.004	0.004	34.144	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.039	0.016	34.591	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	162	LEU	0	-0.003	0.007	28.569	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	163	ALA	0	0.016	0.014	30.393	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.055	0.022	32.132	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	165	HIS	0	-0.028	-0.012	28.990	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	166	THR	0	-0.019	-0.021	26.251	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.712	0.824	27.832	0.145	0.145	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.832	-0.904	30.368	-0.180	-0.180	0.000	0.000	0.000	0.000
149	A	169	GLY	0	-0.021	-0.012	26.025	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.083	-0.036	25.529	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	171	ALA	0	0.016	0.005	22.561	0.013	0.013	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.016	0.011	24.697	0.006	0.006	0.000	0.000	0.000	0.000
153	A	173	CYS	0	-0.036	-0.015	25.144	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	174	ALA	0	0.007	0.026	26.698	0.017	0.017	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.819	0.923	28.025	0.184	0.184	0.000	0.000	0.000	0.000
156	A	176	HIS	0	-0.046	-0.054	30.153	0.003	0.003	0.000	0.000	0.000	0.000
157	A	177	PHE	0	0.047	0.049	27.383	0.011	0.011	0.000	0.000	0.000	0.000
158	A	178	PRO	0	-0.030	-0.037	29.414	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.083	0.025	31.543	0.006	0.006	0.000	0.000	0.000	0.000
160	A	180	HIS	0	-0.057	-0.038	34.245	0.003	0.003	0.000	0.000	0.000	0.000
161	A	181	GLY	0	-0.035	-0.013	36.455	0.004	0.004	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.786	-0.881	39.790	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	183	THR	0	-0.012	0.012	37.514	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	HIS	0	0.014	-0.005	40.675	0.003	0.003	0.000	0.000	0.000	0.000
165	A	185	GLN	0	-0.038	-0.029	39.661	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.897	-0.935	42.530	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	187	SER	0	0.012	-0.002	43.136	0.002	0.002	0.000	0.000	0.000	0.000
168	A	188	HIS	0	-0.003	-0.010	42.038	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.024	-0.015	39.524	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	190	ALA	0	0.014	0.034	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.006	-0.018	33.171	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	192	PRO	0	0.003	0.007	35.743	0.005	0.005	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.841	0.899	36.816	0.057	0.057	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.005	-0.007	37.688	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	SER	0	0.014	-0.003	39.103	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	196	LYS	1	0.771	0.889	40.647	0.079	0.079	0.000	0.000	0.000	0.000
177	A	197	SER	0	-0.026	-0.053	40.307	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.788	0.843	32.161	0.073	0.073	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.012	0.009	38.561	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.821	-0.879	40.974	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.013	-0.007	35.701	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ASP	-1	-0.831	-0.911	35.350	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.023	0.001	37.597	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	204	GLY	0	-0.007	0.000	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.868	-0.930	35.911	-0.091	-0.091	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.011	-0.001	31.794	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.003	0.008	33.442	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	208	PRO	0	-0.003	-0.001	34.651	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	209	PHE	0	0.030	0.000	29.413	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.863	0.945	29.931	0.088	0.088	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.041	-0.024	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.024	-0.011	31.033	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.015	0.031	25.343	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	214	PRO	0	-0.012	0.001	25.700	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.867	-0.918	26.164	-0.181	-0.181	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.037	-0.023	25.386	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	217	PRO	0	-0.028	-0.004	21.924	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	218	ALA	0	0.005	0.005	20.873	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.016	0.009	22.731	0.035	0.035	0.000	0.000	0.000	0.000
200	A	220	MET	0	-0.026	-0.008	23.592	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.035	-0.030	24.324	0.024	0.024	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.072	0.021	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	223	HIS	1	0.765	0.881	27.272	0.168	0.168	0.000	0.000	0.000	0.000
204	A	224	ILE	0	0.035	0.017	31.057	0.007	0.007	0.000	0.000	0.000	0.000
205	A	225	VAL	0	-0.005	0.011	32.533	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	226	TYR	0	0.024	-0.008	32.648	0.001	0.001	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.759	-0.883	35.188	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.048	-0.012	37.385	0.004	0.004	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.051	-0.023	31.600	0.001	0.001	0.000	0.000	0.000	0.000
210	A	230	ASP	-1	-0.783	-0.884	29.683	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	231	ALA	0	0.014	0.022	32.889	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.902	-0.938	32.570	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	233	HIS	0	-0.080	-0.038	28.999	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	234	PRO	0	0.036	0.024	29.241	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	235	ALA	0	0.055	0.016	28.582	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	236	THR	0	-0.029	-0.006	25.374	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	237	LEU	0	-0.056	-0.024	24.142	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	238	SER	0	-0.005	-0.021	25.653	0.016	0.016	0.000	0.000	0.000	0.000
219	A	239	PRO	0	0.054	0.020	22.848	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	240	ARG	1	0.859	0.923	24.115	0.047	0.047	0.000	0.000	0.000	0.000
221	A	241	ILE	0	0.008	0.012	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	242	LEU	0	-0.011	-0.009	21.917	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.022	-0.025	20.019	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	244	GLY	0	0.035	0.022	21.962	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	LEU	0	-0.043	-0.016	25.130	0.002	0.002	0.000	0.000	0.000	0.000
226	A	246	LEU	0	-0.001	-0.008	23.058	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.778	0.881	17.339	0.333	0.333	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.945	-0.972	21.427	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.815	-0.887	23.278	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	250	TRP	0	-0.093	-0.079	25.851	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	GLY	0	0.034	0.042	22.329	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	252	TYR	0	-0.074	-0.044	21.412	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	253	ASP	-1	-0.815	-0.913	15.958	-0.448	-0.448	0.000	0.000	0.000	0.000
234	A	254	GLY	0	0.005	0.014	17.232	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	255	VAL	0	-0.020	-0.011	16.570	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	256	ILE	0	-0.009	0.005	18.435	0.050	0.050	0.000	0.000	0.000	0.000
237	A	257	VAL	0	-0.001	-0.002	19.238	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.013	-0.010	21.467	0.026	0.026	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.772	-0.904	23.795	-0.187	-0.187	0.000	0.000	0.000	0.000
240	A	260	SER	0	0.003	-0.015	26.294	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.040	-0.019	23.377	0.020	0.020	0.000	0.000	0.000	0.000
242	A	262	GLY	0	-0.003	-0.002	27.350	0.007	0.007	0.000	0.000	0.000	0.000
243	A	263	MET	0	-0.056	-0.005	30.552	0.006	0.006	0.000	0.000	0.000	0.000
244	A	264	GLN	0	0.037	0.004	33.076	0.003	0.003	0.000	0.000	0.000	0.000
245	A	265	ALA	0	0.065	0.038	35.345	0.003	0.003	0.000	0.000	0.000	0.000
246	A	266	ILE	0	-0.011	0.000	28.844	0.004	0.004	0.000	0.000	0.000	0.000
247	A	267	ASP	-1	-0.875	-0.943	31.614	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.028	-0.006	32.853	0.005	0.005	0.000	0.000	0.000	0.000
249	A	269	ASN	0	-0.095	-0.057	33.852	0.012	0.012	0.000	0.000	0.000	0.000
250	A	270	TYR	0	-0.015	0.003	28.869	0.001	0.001	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.036	0.030	29.017	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	272	ARG	1	0.817	0.895	26.382	0.152	0.152	0.000	0.000	0.000	0.000
253	A	273	GLY	0	0.040	0.004	23.062	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	274	GLU	-1	-0.859	-0.931	22.477	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	275	ALA	0	0.044	0.024	23.632	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.000	-0.003	20.500	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	277	VAL	0	0.011	0.005	18.394	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	278	ARG	1	0.847	0.924	19.338	0.081	0.081	0.000	0.000	0.000	0.000
259	A	279	ALA	0	0.038	0.016	21.116	0.003	0.003	0.000	0.000	0.000	0.000
260	A	280	LEU	0	-0.019	0.002	14.907	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	281	ARG	1	0.899	0.945	17.087	0.037	0.037	0.000	0.000	0.000	0.000
262	A	282	ALA	0	-0.019	0.000	18.311	0.014	0.014	0.000	0.000	0.000	0.000
263	A	283	GLY	0	0.063	0.029	18.049	0.016	0.016	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.010	0.011	18.265	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	285	ASP	-1	-0.773	-0.875	14.656	-0.527	-0.527	0.000	0.000	0.000	0.000
266	A	286	LEU	0	0.002	0.004	14.883	-0.073	-0.073	0.000	0.000	0.000	0.000
267	A	287	VAL	0	0.004	-0.001	17.556	0.057	0.057	0.000	0.000	0.000	0.000
268	A	288	MET	0	0.022	0.015	20.151	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	289	ALA	0	-0.026	-0.005	22.011	0.033	0.033	0.000	0.000	0.000	0.000
270	A	290	LEU	0	-0.014	-0.007	23.816	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.002	-0.016	27.133	0.016	0.016	0.000	0.000	0.000	0.000
272	A	292	ARG	1	0.872	0.929	28.802	0.105	0.105	0.000	0.000	0.000	0.000
273	A	293	ARG	1	0.959	0.967	26.211	0.204	0.204	0.000	0.000	0.000	0.000
274	A	294	GLU	-1	-0.749	-0.868	26.622	-0.140	-0.140	0.000	0.000	0.000	0.000
275	A	295	VAL	0	-0.023	-0.013	27.415	0.003	0.003	0.000	0.000	0.000	0.000
276	A	296	GLN	0	0.022	0.038	23.534	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.014	-0.002	22.641	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	298	ALA	0	0.003	0.009	22.816	0.000	0.000	0.000	0.000	0.000	0.000
279	A	299	THR	0	-0.050	-0.033	20.595	0.009	0.009	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.000	-0.004	17.477	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	301	ALA	0	0.005	0.012	18.221	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	302	ALA	0	0.014	0.021	19.635	0.016	0.016	0.000	0.000	0.000	0.000
283	A	303	VAL	0	-0.016	-0.019	14.590	0.011	0.011	0.000	0.000	0.000	0.000
284	A	304	ALA	0	-0.045	-0.039	14.866	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	305	GLU	-1	-0.914	-0.943	15.151	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	306	TYR	0	-0.063	-0.026	13.948	0.019	0.019	0.000	0.000	0.000	0.000
287	A	307	VAL	0	0.018	-0.001	9.552	0.041	0.041	0.000	0.000	0.000	0.000
288	A	308	PRO	0	-0.027	0.003	10.388	0.039	0.039	0.000	0.000	0.000	0.000
289	A	309	GLU	-1	-0.894	-0.934	11.186	0.426	0.426	0.000	0.000	0.000	0.000
290	A	310	ASN	0	-0.078	-0.054	11.346	0.044	0.044	0.000	0.000	0.000	0.000
291	A	311	GLN	0	0.001	-0.012	5.762	-0.354	-0.354	0.000	0.000	0.000	0.000
292	A	312	ALA	0	0.027	0.014	6.354	-0.270	-0.270	0.000	0.000	0.000	0.000
293	A	313	ALA	0	0.038	0.020	7.421	-0.368	-0.368	0.000	0.000	0.000	0.000
294	A	314	VAL	0	0.018	-0.009	7.539	-0.159	-0.159	0.000	0.000	0.000	0.000
295	A	315	ALA	0	-0.009	0.002	4.469	-0.420	-0.352	-0.001	-0.008	-0.059	0.000
296	A	316	THR	0	-0.029	-0.013	6.292	-0.258	-0.258	0.000	0.000	0.000	0.000
297	A	317	LYS	1	0.817	0.923	8.998	0.370	0.370	0.000	0.000	0.000	0.000
298	A	318	ARG	1	0.820	0.880	4.279	3.825	3.906	-0.001	-0.006	-0.074	0.000
299	A	319	GLU	-1	-0.784	-0.878	7.702	-2.102	-2.102	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.814	0.902	9.680	0.620	0.620	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.034	-0.015	12.875	0.090	0.090	0.000	0.000	0.000	0.000
302	A	322	ARG	1	0.825	0.907	5.103	3.239	3.239	0.000	0.000	0.000	0.000
303	A	323	ALA	0	-0.036	-0.019	12.354	0.088	0.088	0.000	0.000	0.000	0.000
304	A	324	LEU	0	-0.018	-0.004	14.114	0.093	0.093	0.000	0.000	0.000	0.000
305	A	325	ALA	0	0.046	0.018	15.075	0.067	0.067	0.000	0.000	0.000	0.000
306	A	326	ARG	1	0.809	0.885	10.167	1.337	1.337	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.903	0.976	16.478	0.432	0.432	0.000	0.000	0.000	0.000
308	A	328	PHE	0	-0.036	-0.015	19.490	0.057	0.057	0.000	0.000	0.000	0.000
309	A	329	PRO	0	0.063	0.046	19.447	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	330	ALA	0	0.031	0.012	20.324	0.044	0.044	0.000	0.000	0.000	0.000
311	A	331	GLN	0	0.007	0.006	21.737	0.005	0.005	0.000	0.000	0.000	0.000
312	A	332	ALA	0	0.021	0.028	23.653	0.010	0.010	0.000	0.000	0.000	0.000

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