FMO DATABASE

FMODB ID: 49VZN

Calculation Name: 3F3F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3F

Chain ID: A

ChEMBL ID:

UniProt ID: P46673

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4632104.178077
FMO2-HF: Nuclear repulsion	4509725.262821
FMO2-HF: Total energy	-122378.915256
FMO2-MP2: Total energy	-122735.364295

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:HIS)

Summations of interaction energy for fragment #1(A:1:HIS)

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.
-26.591	-24.434	17.957	-8.724	-11.39	-0.017

Interaction energy analysis for fragmet #1(A:1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.032

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	2	GLN	0	-0.038	-0.029	2.022	-10.694	-9.529	11.989	-5.326	-7.827	0.023
4	A	3	PRO	0	-0.013	-0.024	5.107	-1.666	-1.614	-0.001	-0.016	-0.035	0.000
5	A	4	PHE	0	-0.014	0.002	7.662	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.897	-0.941	9.680	0.179	0.179	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.015	-0.016	13.337	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.045	0.016	15.686	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	8	HIS	0	-0.114	-0.073	17.906	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.922	-0.956	20.823	0.021	0.021	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.908	-0.960	23.659	0.059	0.059	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.059	-0.036	23.375	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.008	-0.016	19.527	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.113	-0.040	22.717	0.017	0.017	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.799	-0.912	22.832	0.062	0.062	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.015	-0.018	16.293	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.046	-0.006	19.227	0.017	0.017	0.000	0.000	0.000	0.000
18	A	17	TYR	0	-0.001	0.002	11.916	0.009	0.009	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.720	-0.856	16.492	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.025	-0.030	18.175	0.014	0.014	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.047	-0.023	16.677	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.030	-0.003	14.380	0.010	0.010	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.802	0.887	8.522	0.218	0.218	0.000	0.000	0.000	0.000
24	A	23	HIS	0	-0.021	-0.009	12.614	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.013	0.001	13.303	0.042	0.042	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.003	0.016	15.700	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.002	0.007	17.651	0.023	0.023	0.000	0.000	0.000	0.000
28	A	27	CYS	0	-0.007	0.000	19.998	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.026	0.001	23.151	0.011	0.011	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.039	0.016	25.075	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.724	-0.818	24.188	0.009	0.009	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.058	-0.028	27.647	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.027	-0.020	23.655	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.023	-0.007	22.453	0.009	0.009	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.867	0.933	18.259	0.032	0.032	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.020	-0.007	17.625	0.009	0.009	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.030	0.013	11.589	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.853	0.915	11.463	0.467	0.467	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.017	0.000	5.622	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.732	-0.849	7.439	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.874	0.931	7.631	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.901	-0.945	7.887	0.142	0.142	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.099	-0.069	5.607	0.415	0.415	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.038	-0.024	3.784	-0.592	-0.426	0.001	-0.038	-0.129	0.000
45	A	44	ASN	0	0.017	0.017	2.015	-14.509	-13.873	5.969	-3.317	-3.288	-0.040
46	A	45	TRP	0	-0.020	-0.015	4.308	1.102	1.240	-0.001	-0.027	-0.111	0.000
47	A	46	GLU	-1	-0.881	-0.936	7.849	-0.630	-0.630	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.038	-0.016	10.430	0.089	0.089	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.061	-0.053	14.164	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.745	-0.897	16.527	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.007	0.002	19.388	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	TRP	0	0.021	0.015	21.466	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.836	0.912	25.287	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.000	0.005	27.313	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.062	-0.043	29.300	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.826	-0.906	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.033	-0.028	33.426	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.033	0.034	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.050	-0.013	27.095	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.012	-0.003	27.426	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.002	0.001	26.673	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.003	-0.004	22.324	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.817	-0.916	24.221	0.037	0.037	0.000	0.000	0.000	0.000
64	A	63	TRP	0	0.031	0.000	18.218	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.003	0.013	24.338	0.008	0.008	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.066	-0.067	25.177	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.047	0.010	22.870	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.925	-0.919	25.579	0.016	0.016	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.071	-0.058	28.820	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.078	0.053	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.750	0.857	18.080	0.097	0.097	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.034	0.020	25.133	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.004	0.003	21.541	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.030	-0.014	26.023	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.018	-0.005	27.044	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.003	-0.002	28.900	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.046	0.025	30.569	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.009	-0.006	32.811	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.743	-0.849	34.885	0.009	0.009	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.829	0.907	36.889	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.057	-0.033	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.023	0.005	32.638	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.794	0.900	31.636	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.026	0.014	30.484	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	TRP	0	-0.023	-0.021	27.095	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.884	-0.956	27.286	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.801	-0.869	20.937	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.837	-0.918	25.207	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.063	-0.038	24.182	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.898	-0.944	24.543	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	90	GLN	0	-0.059	-0.013	25.250	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.811	-0.888	22.221	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.779	-0.853	15.981	-0.255	-0.255	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.105	-0.060	17.220	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.021	-0.013	20.063	0.014	0.014	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.030	-0.018	23.279	0.011	0.011	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.755	0.845	25.093	0.072	0.072	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.778	0.893	20.778	0.107	0.107	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.038	0.008	21.011	0.007	0.007	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.010	0.018	26.240	0.006	0.006	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.860	0.926	30.046	0.010	0.010	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.030	0.005	31.017	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	CYS	0	-0.037	-0.024	33.931	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.061	-0.050	34.803	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.052	0.052	36.194	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	ASN	0	0.016	-0.011	38.434	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.811	-0.882	41.194	0.012	0.012	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.053	-0.015	40.127	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.938	0.969	42.085	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	109	GLY	0	-0.051	-0.020	42.038	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.008	0.000	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.021	-0.014	34.814	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.006	-0.012	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.004	0.001	30.454	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.017	-0.008	29.343	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.783	0.908	24.821	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.024	0.002	27.353	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.046	-0.016	30.325	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	PRO	0	-0.016	-0.018	30.493	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.075	0.046	29.517	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.063	-0.025	31.592	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.069	-0.034	34.680	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.064	0.038	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.009	0.017	32.740	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.797	0.911	33.922	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.001	0.012	32.361	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.004	-0.005	33.617	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	CYS	0	0.014	0.010	33.689	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.006	0.005	35.418	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.086	0.032	35.968	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.002	-0.005	38.319	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.815	-0.905	41.229	0.023	0.023	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.008	0.011	42.291	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.092	-0.057	42.581	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.015	0.021	38.045	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.749	0.840	39.151	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.001	0.000	38.084	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.030	-0.065	37.228	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.778	-0.872	37.279	0.018	0.018	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.010	0.008	36.393	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.038	-0.031	38.369	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.910	-0.943	40.762	0.005	0.005	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.039	-0.036	35.831	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.018	-0.013	36.075	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.872	-0.902	37.683	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.049	0.026	32.020	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.935	0.950	35.148	0.011	0.011	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.004	0.008	37.802	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	TRP	0	-0.054	-0.045	33.157	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.004	0.008	39.391	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.030	-0.009	41.345	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.045	-0.059	41.148	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.080	-0.063	43.121	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.781	-0.850	43.035	0.018	0.018	0.000	0.000	0.000	0.000
155	A	154	MET	0	-0.044	-0.025	43.233	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.944	0.976	43.934	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.007	0.018	40.571	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.035	-0.019	42.753	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.026	-0.031	45.912	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.017	-0.010	48.940	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.030	0.034	45.279	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.023	0.006	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.004	0.004	46.689	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ASN	0	-0.026	-0.014	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.033	-0.027	43.243	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.086	0.042	39.097	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.048	-0.008	38.341	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.027	-0.024	38.819	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.805	-0.909	33.456	0.068	0.068	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.025	-0.015	34.349	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	CYS	0	-0.004	0.025	30.979	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.016	0.004	31.557	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	SER	0	0.014	0.009	29.347	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.044	0.015	31.375	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.018	-0.009	31.599	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	PRO	0	-0.008	-0.005	28.861	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.034	-0.011	31.022	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.996	0.994	31.961	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.039	-0.024	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.020	-0.016	37.439	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.016	0.000	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.759	-0.861	38.335	0.027	0.027	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.803	0.904	37.865	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.008	0.020	35.575	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.003	-0.001	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.010	-0.001	35.177	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.009	-0.004	34.634	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.033	0.003	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.004	0.001	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.874	-0.932	38.604	0.050	0.050	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.043	-0.010	40.947	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.079	0.031	37.510	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.084	-0.043	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.016	0.012	38.395	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	TYR	0	0.032	0.018	40.120	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.004	-0.028	40.612	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.850	0.911	41.744	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.021	0.017	44.255	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	LYS	1	0.939	0.943	47.954	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.769	-0.855	50.242	0.020	0.020	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.052	0.033	47.534	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.833	0.925	46.873	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.028	0.015	41.032	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	HIS	0	-0.023	-0.026	45.200	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.017	-0.010	44.761	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.018	-0.009	43.837	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.005	-0.005	42.403	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.891	0.941	42.605	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.017	0.023	36.817	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	PRO	0	0.005	0.009	40.944	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.028	0.007	41.436	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	HIS	0	0.015	0.028	36.792	0.005	0.005	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.868	0.922	39.658	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.053	0.029	37.798	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.012	0.001	36.286	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.027	-0.025	33.925	0.006	0.006	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.807	0.885	30.286	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.063	0.040	27.444	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.027	-0.021	29.895	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.013	-0.019	26.868	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	TRP	0	0.002	-0.015	29.115	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.003	0.007	27.990	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	PRO	0	0.037	0.000	25.371	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.033	0.041	28.695	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.003	-0.001	26.872	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	225	GLY	0	0.011	0.006	30.885	0.005	0.005	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.749	0.872	28.619	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	227	TRP	0	0.028	0.011	35.538	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.072	-0.045	35.446	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.027	0.010	34.675	0.005	0.005	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.011	0.000	31.795	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ILE	0	0.003	0.009	31.824	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.004	0.002	29.414	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	THR	0	-0.031	-0.043	31.023	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.052	0.027	30.030	0.006	0.006	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.108	-0.027	31.023	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.942	0.952	33.182	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.806	-0.917	34.687	0.070	0.070	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.006	0.006	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.752	0.870	32.202	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.025	0.020	27.409	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.700	0.832	31.446	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	242	ILE	0	0.018	0.010	30.561	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.023	0.003	34.107	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.816	0.900	35.762	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	245	ILE	0	-0.015	-0.008	37.252	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	246	THR	0	-0.004	-0.005	39.580	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.778	-0.881	40.821	0.040	0.040	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.958	0.985	44.235	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.006	-0.018	51.177	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	GLN	0	-0.019	-0.014	51.428	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	290	SER	0	-0.036	0.003	47.181	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	291	ASN	0	0.038	0.018	45.767	0.000	0.000	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.023	-0.005	41.776	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.020	-0.008	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	294	VAL	0	0.001	-0.015	40.929	0.002	0.002	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.790	-0.869	40.949	0.050	0.050	0.000	0.000	0.000	0.000
258	A	296	LEU	0	-0.023	-0.007	37.824	0.003	0.003	0.000	0.000	0.000	0.000
259	A	297	LEU	0	-0.069	-0.026	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	298	SER	0	0.019	-0.027	33.895	0.001	0.001	0.000	0.000	0.000	0.000
261	A	299	GLU	-1	-0.831	-0.900	35.139	0.066	0.066	0.000	0.000	0.000	0.000
262	A	300	HIS	1	0.823	0.893	30.297	-0.102	-0.102	0.000	0.000	0.000	0.000
263	A	301	ASP	-1	-0.757	-0.856	31.346	0.086	0.086	0.000	0.000	0.000	0.000
264	A	302	ASP	-1	-0.837	-0.914	27.928	0.116	0.116	0.000	0.000	0.000	0.000
265	A	303	HIS	0	-0.043	-0.029	23.381	0.005	0.005	0.000	0.000	0.000	0.000
266	A	304	ASN	0	-0.102	-0.049	27.710	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.061	0.029	29.697	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	306	GLU	-1	-0.814	-0.875	30.297	0.080	0.080	0.000	0.000	0.000	0.000
269	A	307	VAL	0	-0.045	-0.017	27.418	0.011	0.011	0.000	0.000	0.000	0.000
270	A	308	TRP	0	0.016	-0.022	25.921	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	309	SER	0	-0.013	0.006	23.532	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	310	VAL	0	0.024	0.000	25.448	0.012	0.012	0.000	0.000	0.000	0.000
273	A	311	SER	0	0.016	0.045	21.252	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	312	TRP	0	0.017	-0.003	23.617	0.016	0.016	0.000	0.000	0.000	0.000
275	A	313	ASN	0	0.032	0.024	19.560	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	314	LEU	0	0.088	0.039	18.856	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	315	THR	0	-0.007	-0.007	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	316	GLY	0	0.040	0.030	24.987	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	317	THR	0	-0.013	-0.015	24.134	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.042	-0.037	19.890	0.008	0.008	0.000	0.000	0.000	0.000
281	A	319	LEU	0	0.003	0.029	23.824	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.042	-0.038	20.921	0.018	0.018	0.000	0.000	0.000	0.000
283	A	321	SER	0	0.034	-0.006	22.859	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	322	ALA	0	0.016	-0.001	21.528	0.027	0.027	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.033	0.009	23.384	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.786	-0.869	24.126	0.131	0.131	0.000	0.000	0.000	0.000
287	A	325	ASP	-1	-0.790	-0.843	24.524	0.182	0.182	0.000	0.000	0.000	0.000
288	A	326	GLY	0	0.046	0.021	21.119	0.007	0.007	0.000	0.000	0.000	0.000
289	A	327	LYS	1	0.784	0.881	19.380	-0.157	-0.157	0.000	0.000	0.000	0.000
290	A	328	VAL	0	0.043	0.026	17.709	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	329	ARG	1	0.818	0.906	19.585	-0.153	-0.153	0.000	0.000	0.000	0.000
292	A	330	LEU	0	0.026	0.013	17.362	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	331	TRP	0	-0.006	-0.010	22.019	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	332	LYS	1	0.886	0.935	23.336	-0.160	-0.160	0.000	0.000	0.000	0.000
295	A	333	ALA	0	0.028	0.033	27.114	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	334	THR	0	-0.046	-0.033	30.408	0.005	0.005	0.000	0.000	0.000	0.000
297	A	335	TYR	0	0.015	-0.001	32.668	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	336	SER	0	0.006	0.000	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.025	-0.011	34.841	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.771	-0.842	34.298	0.084	0.084	0.000	0.000	0.000	0.000
301	A	339	PHE	0	-0.017	-0.013	28.573	0.005	0.005	0.000	0.000	0.000	0.000
302	A	340	LYS	1	0.962	0.986	28.362	-0.109	-0.109	0.000	0.000	0.000	0.000
303	A	341	CYS	0	-0.031	-0.003	24.190	0.010	0.010	0.000	0.000	0.000	0.000
304	A	342	MET	0	-0.050	-0.026	19.978	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	343	SER	0	-0.024	-0.030	18.192	0.025	0.025	0.000	0.000	0.000	0.000
306	A	344	VAL	0	0.006	0.004	19.196	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	345	ILE	0	0.017	0.017	13.761	0.013	0.013	0.000	0.000	0.000	0.000
308	A	346	THR	0	0.015	0.006	13.531	-0.047	-0.047	0.000	0.000	0.000	0.000

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