FMO DATABASE

FMODB ID: G5N31

Calculation Name: 2AN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AN1

Chain ID: A

ChEMBL ID:

UniProt ID: P65774

Base Structure: X-ray

Registration Date: 2023-09-21

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3799177.415833
FMO2-HF: Nuclear repulsion	3688827.87887
FMO2-HF: Total energy	-110349.536963
FMO2-MP2: Total energy	-110671.742243

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:4:HIS)

Summations of interaction energy for fragment #1(A:4: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.
-49.301	-45.903	20.313	-9.842	-13.869	0.018

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.001

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	6	LYS	1	0.863	0.915	1.978	-41.127	-39.827	20.103	-9.188	-12.216	0.022
4	A	7	CYS	0	-0.021	-0.015	4.303	0.735	0.962	-0.001	-0.040	-0.186	0.000
5	A	8	ILE	0	-0.002	0.002	5.655	-0.271	-0.271	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.043	0.019	9.092	0.586	0.586	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.054	-0.012	12.835	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.017	-0.009	15.326	0.191	0.191	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.051	0.029	18.391	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	13	HIS	1	0.870	0.964	21.746	0.646	0.646	0.000	0.000	0.000	0.000
11	A	21	THR	0	0.022	0.002	24.141	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.057	0.016	19.342	0.008	0.008	0.000	0.000	0.000	0.000
13	A	23	HIS	0	0.008	-0.008	18.743	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.851	-0.918	18.011	-0.538	-0.538	0.000	0.000	0.000	0.000
15	A	25	MET	0	-0.058	-0.015	17.924	0.015	0.015	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.019	0.005	13.828	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	27	TYR	0	0.044	0.015	13.555	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.885	0.933	13.425	0.409	0.409	0.000	0.000	0.000	0.000
19	A	29	TRP	0	0.089	0.045	10.334	-0.092	-0.092	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.013	-0.002	8.535	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	31	CYS	0	-0.026	-0.023	8.757	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.949	-0.968	10.452	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.151	-0.074	7.252	0.466	0.466	0.000	0.000	0.000	0.000
24	A	34	GLY	0	-0.011	0.005	6.449	0.214	0.214	0.000	0.000	0.000	0.000
25	A	35	TYR	0	-0.062	-0.027	2.697	-1.051	-0.011	0.199	-0.365	-0.874	-0.002
26	A	36	GLU	-1	-0.876	-0.914	6.077	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.020	-0.017	8.504	-0.583	-0.583	0.000	0.000	0.000	0.000
28	A	38	ILE	0	-0.007	0.004	11.104	0.369	0.369	0.000	0.000	0.000	0.000
29	A	39	VAL	0	-0.011	-0.009	14.361	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.809	-0.925	17.238	-0.616	-0.616	0.000	0.000	0.000	0.000
31	A	41	GLN	0	0.009	-0.008	19.714	0.068	0.068	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.041	-0.034	22.791	0.080	0.080	0.000	0.000	0.000	0.000
33	A	43	ILE	0	0.024	0.014	19.569	0.035	0.035	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.023	0.021	21.427	0.029	0.029	0.000	0.000	0.000	0.000
35	A	45	HIS	0	-0.007	0.005	23.292	0.042	0.042	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.907	-0.964	26.762	-0.473	-0.473	0.000	0.000	0.000	0.000
37	A	47	LEU	0	-0.061	-0.029	22.722	0.024	0.024	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.107	-0.050	26.494	0.047	0.047	0.000	0.000	0.000	0.000
39	A	49	LEU	0	0.002	0.012	20.714	0.018	0.018	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.916	0.937	23.590	0.248	0.248	0.000	0.000	0.000	0.000
41	A	51	ASN	0	-0.052	-0.027	21.203	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.061	0.043	17.297	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.012	0.024	15.296	0.043	0.043	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.006	-0.018	17.425	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.065	0.035	18.753	0.043	0.043	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.004	-0.005	19.655	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.037	0.012	18.916	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.002	-0.008	19.044	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.833	-0.894	17.552	-0.774	-0.774	0.000	0.000	0.000	0.000
50	A	60	ILE	0	0.011	-0.003	14.026	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	61	GLY	0	-0.015	-0.016	14.472	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.085	-0.056	15.608	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.055	-0.017	13.715	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	64	ALA	0	-0.032	-0.005	10.365	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	65	ASP	-1	-0.788	-0.873	6.435	-5.400	-5.400	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.059	-0.043	7.449	0.068	0.068	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.009	0.014	9.664	0.267	0.267	0.000	0.000	0.000	0.000
58	A	68	VAL	0	0.018	0.003	11.419	0.041	0.041	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.027	-0.024	14.074	0.188	0.188	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.030	0.011	17.859	0.034	0.034	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.036	0.019	20.084	0.058	0.058	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.002	0.013	22.511	0.074	0.074	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.752	-0.883	23.307	-0.713	-0.713	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.004	0.002	24.549	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.042	-0.032	23.266	0.055	0.055	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.023	0.027	17.101	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.007	0.003	22.005	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	78	GLY	0	-0.033	-0.015	24.730	0.006	0.006	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.011	0.004	19.953	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.051	0.008	20.041	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.854	0.927	21.103	0.555	0.555	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.052	-0.018	21.166	0.053	0.053	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.021	-0.005	16.375	0.010	0.010	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.001	-0.005	17.688	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	85	ARG	1	0.861	0.946	19.532	0.628	0.628	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.037	-0.019	16.585	0.103	0.103	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.945	-0.961	12.712	-1.653	-1.653	0.000	0.000	0.000	0.000
78	A	88	ILE	0	0.005	0.021	11.509	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	89	ASN	0	-0.058	-0.024	8.028	0.618	0.618	0.000	0.000	0.000	0.000
80	A	90	VAL	0	0.009	-0.002	10.752	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	91	ILE	0	0.049	0.029	11.304	0.141	0.141	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.015	0.002	13.702	0.029	0.029	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.005	0.008	16.214	0.016	0.016	0.000	0.000	0.000	0.000
84	A	94	ASN	0	0.000	-0.006	19.023	0.084	0.084	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.909	0.921	22.482	0.516	0.516	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.046	0.035	24.943	0.045	0.045	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.044	-0.016	25.979	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.046	0.011	23.306	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	99	GLY	0	0.029	0.030	23.491	0.042	0.042	0.000	0.000	0.000	0.000
90	A	100	PHE	0	-0.026	-0.043	23.269	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.044	-0.021	20.565	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.068	-0.031	18.873	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.814	-0.896	15.938	-1.034	-1.034	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.033	-0.019	13.480	0.071	0.071	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.815	-0.900	17.814	-0.512	-0.512	0.000	0.000	0.000	0.000
96	A	106	PRO	0	-0.027	-0.022	19.881	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.926	-0.960	21.403	-0.447	-0.447	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.116	-0.071	19.538	0.070	0.070	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.004	0.007	16.686	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.007	-0.004	14.515	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	111	GLN	0	0.027	0.013	13.450	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	112	GLN	0	0.036	0.013	13.540	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	113	LEU	0	-0.006	-0.005	9.882	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.007	-0.009	9.213	-0.546	-0.546	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.766	-0.838	8.360	-0.695	-0.695	0.000	0.000	0.000	0.000
106	A	116	VAL	0	-0.023	-0.015	7.512	0.041	0.041	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.042	-0.023	5.020	-0.773	-0.773	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.924	-0.946	3.489	-1.840	-1.243	0.015	-0.232	-0.381	-0.002
109	A	119	GLY	0	-0.039	-0.017	4.220	0.991	1.140	-0.001	-0.012	-0.135	0.000
110	A	120	ARG	1	0.739	0.829	4.776	0.646	0.676	-0.001	-0.001	-0.027	0.000
111	A	121	TYR	0	0.032	0.001	4.288	0.444	0.499	-0.001	-0.004	-0.050	0.000
112	A	122	ILE	0	-0.090	-0.045	9.624	0.167	0.167	0.000	0.000	0.000	0.000
113	A	123	SER	0	0.071	0.029	10.102	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.825	-0.885	12.387	-0.633	-0.633	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.860	0.933	15.221	1.051	1.051	0.000	0.000	0.000	0.000
116	A	126	ARG	1	0.817	0.894	17.966	0.872	0.872	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.021	-0.011	20.915	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.002	0.002	22.204	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.002	0.004	25.974	0.026	0.026	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.831	-0.940	29.580	-0.429	-0.429	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.022	-0.009	31.450	0.022	0.022	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.019	-0.009	35.009	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.017	0.014	37.441	0.010	0.010	0.000	0.000	0.000	0.000
124	A	134	CYS	0	-0.060	-0.041	40.887	0.000	0.000	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.024	0.000	43.090	0.006	0.006	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.055	0.034	46.199	0.003	0.003	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.851	-0.922	43.462	-0.203	-0.203	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.813	0.895	40.500	0.196	0.196	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.027	-0.001	40.248	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.939	0.956	37.502	0.259	0.259	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.784	0.876	38.132	0.232	0.232	0.000	0.000	0.000	0.000
132	A	142	ILE	0	0.040	0.020	32.319	0.005	0.005	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.038	-0.017	32.329	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	144	THR	0	0.011	0.011	27.231	0.007	0.007	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.028	-0.010	28.743	0.006	0.006	0.000	0.000	0.000	0.000
136	A	146	ILE	0	0.009	0.002	22.902	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.033	0.001	26.150	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.868	-0.964	28.781	-0.399	-0.399	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.022	0.013	32.238	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.004	-0.005	34.904	0.014	0.014	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.001	0.015	38.247	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	HIS	1	0.849	0.899	40.360	0.264	0.264	0.000	0.000	0.000	0.000
143	A	153	PRO	0	0.040	0.029	44.262	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.034	0.039	46.126	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.834	0.926	47.448	0.162	0.162	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.062	0.017	46.353	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.010	0.010	48.199	0.008	0.008	0.000	0.000	0.000	0.000
148	A	158	HIS	0	-0.060	-0.022	49.954	0.015	0.015	0.000	0.000	0.000	0.000
149	A	159	MET	0	0.019	0.021	50.164	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.041	-0.027	46.142	0.003	0.003	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.850	-0.938	50.828	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	162	PHE	0	-0.053	-0.025	45.310	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.860	-0.908	48.769	-0.159	-0.159	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.002	-0.010	42.923	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.068	-0.054	44.266	0.011	0.011	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.029	0.004	39.591	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.777	-0.859	38.336	-0.245	-0.245	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.858	-0.919	40.986	-0.200	-0.200	0.000	0.000	0.000	0.000
159	A	169	THR	0	-0.075	-0.019	44.092	0.013	0.013	0.000	0.000	0.000	0.000
160	A	170	PHE	0	-0.007	-0.014	45.953	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	171	ALA	0	-0.016	0.005	45.404	0.003	0.003	0.000	0.000	0.000	0.000
162	A	172	PHE	0	-0.033	-0.024	43.861	0.006	0.006	0.000	0.000	0.000	0.000
163	A	173	SER	0	0.048	0.019	48.514	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.032	-0.014	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.919	0.960	50.191	0.140	0.140	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.043	-0.032	46.851	0.003	0.003	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.815	-0.904	46.625	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	178	GLY	0	-0.015	-0.015	44.279	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.074	-0.030	40.678	0.006	0.006	0.000	0.000	0.000	0.000
170	A	180	ILE	0	0.002	0.006	36.091	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.020	0.009	34.393	0.007	0.007	0.000	0.000	0.000	0.000
172	A	182	SER	0	0.020	-0.001	31.444	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.008	-0.022	27.295	0.017	0.017	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.042	0.015	26.324	0.013	0.013	0.000	0.000	0.000	0.000
175	A	185	THR	0	-0.011	0.018	23.966	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.035	0.017	26.119	0.000	0.000	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.077	-0.024	29.418	0.031	0.031	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.034	-0.023	28.276	0.020	0.020	0.000	0.000	0.000	0.000
179	A	189	ALA	0	-0.023	-0.003	30.058	0.007	0.007	0.000	0.000	0.000	0.000
180	A	190	TYR	0	0.018	-0.006	32.030	0.024	0.024	0.000	0.000	0.000	0.000
181	A	191	SER	0	0.035	0.006	34.087	0.027	0.027	0.000	0.000	0.000	0.000
182	A	192	LEU	0	0.020	0.023	33.393	0.017	0.017	0.000	0.000	0.000	0.000
183	A	193	SER	0	-0.040	-0.023	36.147	0.018	0.018	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.038	-0.007	38.670	0.015	0.015	0.000	0.000	0.000	0.000
185	A	195	GLY	0	-0.016	0.003	39.820	0.011	0.011	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.048	-0.020	37.592	0.009	0.009	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.031	-0.015	35.879	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.021	0.003	30.680	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.026	-0.006	29.826	0.013	0.013	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.008	-0.006	26.285	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	201	PRO	0	0.007	-0.015	22.476	0.009	0.009	0.000	0.000	0.000	0.000
192	A	202	SER	0	0.020	0.008	21.924	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.052	-0.009	23.579	0.010	0.010	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.793	-0.898	26.554	-0.474	-0.474	0.000	0.000	0.000	0.000
195	A	205	ALA	0	-0.054	-0.025	28.382	0.031	0.031	0.000	0.000	0.000	0.000
196	A	206	ILE	0	0.032	0.007	30.241	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	207	THR	0	-0.026	-0.013	32.758	0.025	0.025	0.000	0.000	0.000	0.000
198	A	208	LEU	0	-0.001	0.016	35.638	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	209	VAL	0	0.006	-0.015	37.600	0.012	0.012	0.000	0.000	0.000	0.000
200	A	210	PRO	0	-0.008	0.004	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	211	MET	0	0.009	0.020	42.151	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	212	PHE	0	0.006	0.002	44.760	0.007	0.007	0.000	0.000	0.000	0.000
203	A	213	PRO	0	0.009	0.004	46.900	0.005	0.005	0.000	0.000	0.000	0.000
204	A	214	HIS	0	0.021	-0.008	49.634	0.002	0.002	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.041	-0.010	51.574	0.006	0.006	0.000	0.000	0.000	0.000
206	A	216	LEU	0	0.074	0.029	51.274	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.026	-0.006	51.385	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	218	ALA	0	0.011	0.021	47.468	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	219	ARG	1	0.860	0.907	44.604	0.175	0.175	0.000	0.000	0.000	0.000
210	A	220	PRO	0	0.025	0.014	39.642	0.000	0.000	0.000	0.000	0.000	0.000
211	A	221	LEU	0	-0.003	0.019	40.372	0.007	0.007	0.000	0.000	0.000	0.000
212	A	222	VAL	0	-0.011	-0.009	34.585	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	223	ILE	0	0.006	0.007	35.673	0.014	0.014	0.000	0.000	0.000	0.000
214	A	224	ASN	0	0.076	0.030	32.140	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	225	SER	0	-0.018	-0.007	29.153	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	226	SER	0	-0.053	-0.041	31.171	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	227	SER	0	-0.080	-0.044	32.278	0.008	0.008	0.000	0.000	0.000	0.000
218	A	228	THR	0	-0.072	-0.034	34.835	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	229	ILE	0	0.002	-0.010	36.762	0.013	0.013	0.000	0.000	0.000	0.000
220	A	230	ARG	1	0.773	0.869	39.290	0.198	0.198	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.033	-0.013	40.663	0.007	0.007	0.000	0.000	0.000	0.000
222	A	232	ARG	1	0.872	0.929	44.160	0.175	0.175	0.000	0.000	0.000	0.000
223	A	233	PHE	0	0.031	0.001	44.017	0.001	0.001	0.000	0.000	0.000	0.000
224	A	234	SER	0	0.001	0.008	50.060	0.007	0.007	0.000	0.000	0.000	0.000
225	A	235	HIS	0	0.027	0.018	52.649	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	236	ARG	1	0.829	0.875	54.853	0.133	0.133	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.870	0.923	52.417	0.168	0.168	0.000	0.000	0.000	0.000
228	A	238	SER	0	-0.045	-0.048	48.793	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	239	ASP	-1	-0.841	-0.898	49.432	-0.170	-0.170	0.000	0.000	0.000	0.000
230	A	240	LEU	0	0.014	0.025	46.304	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	241	GLU	-1	-0.878	-0.957	42.376	-0.242	-0.242	0.000	0.000	0.000	0.000
232	A	242	ILE	0	0.025	0.006	37.117	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	243	SER	0	0.009	0.007	36.908	0.003	0.003	0.000	0.000	0.000	0.000
234	A	244	CYS	0	-0.027	0.007	31.964	0.002	0.002	0.000	0.000	0.000	0.000
235	A	245	ASP	-1	-0.683	-0.842	28.117	-0.557	-0.557	0.000	0.000	0.000	0.000
236	A	246	SER	0	-0.044	-0.024	30.766	0.014	0.014	0.000	0.000	0.000	0.000
237	A	247	GLN	0	-0.013	0.014	30.254	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	248	ILE	0	0.004	-0.002	33.704	0.014	0.014	0.000	0.000	0.000	0.000
239	A	249	ALA	0	-0.032	-0.008	37.325	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.012	-0.003	36.056	0.007	0.007	0.000	0.000	0.000	0.000
241	A	251	PRO	0	0.023	0.017	40.362	0.002	0.002	0.000	0.000	0.000	0.000
242	A	252	ILE	0	-0.016	-0.001	43.028	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	253	GLN	0	-0.052	-0.021	44.995	0.011	0.011	0.000	0.000	0.000	0.000
244	A	254	GLU	-1	-0.783	-0.889	48.213	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	255	GLY	0	-0.010	-0.009	50.953	0.002	0.002	0.000	0.000	0.000	0.000
246	A	256	GLU	-1	-0.785	-0.844	45.206	-0.219	-0.219	0.000	0.000	0.000	0.000
247	A	257	ASP	-1	-0.734	-0.831	44.601	-0.188	-0.188	0.000	0.000	0.000	0.000
248	A	258	VAL	0	-0.024	-0.024	39.333	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.006	0.004	37.767	0.007	0.007	0.000	0.000	0.000	0.000
250	A	260	ILE	0	-0.030	-0.021	34.096	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.845	0.894	29.940	0.404	0.404	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.904	0.952	26.198	0.429	0.429	0.000	0.000	0.000	0.000
253	A	263	CYS	0	-0.065	-0.024	25.770	0.024	0.024	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.829	-0.889	25.908	-0.441	-0.441	0.000	0.000	0.000	0.000
255	A	265	TYR	0	-0.008	0.006	21.251	0.007	0.007	0.000	0.000	0.000	0.000
256	A	266	HIS	0	0.014	-0.003	17.541	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	267	LEU	0	0.036	0.021	17.178	-0.062	-0.062	0.000	0.000	0.000	0.000
258	A	268	ASN	0	0.030	0.021	12.905	0.167	0.167	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.008	0.011	13.285	-0.206	-0.206	0.000	0.000	0.000	0.000
260	A	270	ILE	0	-0.008	-0.005	8.162	0.038	0.038	0.000	0.000	0.000	0.000
261	A	271	HIS	1	0.782	0.852	11.985	1.155	1.155	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.113	0.053	12.055	-0.112	-0.112	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.884	0.952	10.736	0.896	0.896	0.000	0.000	0.000	0.000
264	A	274	ASP	-1	-0.939	-0.956	13.975	-0.591	-0.591	0.000	0.000	0.000	0.000
265	A	275	TYR	0	-0.041	-0.006	16.586	0.064	0.064	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.018	-0.006	18.303	0.046	0.046	0.000	0.000	0.000	0.000
267	A	277	TYR	0	0.067	0.030	21.743	0.020	0.020	0.000	0.000	0.000	0.000
268	A	278	PHE	0	0.065	0.014	23.389	0.015	0.015	0.000	0.000	0.000	0.000
269	A	279	ASN	0	0.036	0.040	24.549	0.058	0.058	0.000	0.000	0.000	0.000
270	A	280	THR	0	0.031	0.035	22.806	0.034	0.034	0.000	0.000	0.000	0.000
271	A	281	LEU	0	-0.013	0.003	25.851	0.018	0.018	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.026	-0.031	28.643	0.021	0.021	0.000	0.000	0.000	0.000
273	A	283	THR	0	-0.021	-0.029	28.298	0.030	0.030	0.000	0.000	0.000	0.000
274	A	284	LYS	1	0.805	0.903	26.785	0.485	0.485	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.013	-0.004	30.882	0.012	0.012	0.000	0.000	0.000	0.000
276	A	286	GLY	0	-0.002	0.021	33.662	0.018	0.018	0.000	0.000	0.000	0.000
277	A	287	TRP	0	-0.047	-0.022	32.806	0.011	0.011	0.000	0.000	0.000	0.000
278	A	288	SER	0	0.017	-0.002	34.844	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.889	0.939	29.580	0.302	0.302	0.000	0.000	0.000	0.000
280	A	290	LYS	1	0.937	0.957	30.775	0.213	0.213	0.000	0.000	0.000	0.000
281	A	291	LEU	0	0.029	0.025	35.425	0.003	0.003	0.000	0.000	0.000	0.000
282	A	292	PHE	0	0.019	0.019	38.017	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)