FMO DATABASE

FMODB ID: 899YY

Calculation Name: 1XG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2D5

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3485776.406604
FMO2-HF: Nuclear repulsion	3386329.606969
FMO2-HF: Total energy	-99446.799635
FMO2-MP2: Total energy	-99739.691613

3D Structure Molmil

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-4.763	3.518	3.525	-3.159	-8.647	0.001

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

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	0	GLY	0	-0.013	-0.014	3.802	-1.710	-0.253	-0.018	-0.623	-0.816	0.003
4	A	1	SER	0	0.027	0.004	6.554	0.590	0.590	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.982	0.991	9.583	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.859	-0.935	12.972	0.626	0.626	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.005	-0.004	10.455	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.037	-0.017	11.913	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.925	-0.949	14.569	0.121	0.121	0.000	0.000	0.000	0.000
10	A	7	ILE	0	0.004	0.007	16.920	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.023	-0.021	14.737	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.955	0.980	18.380	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.019	0.000	20.033	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.066	-0.019	20.787	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.095	0.059	22.116	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.038	-0.042	22.498	0.001	0.001	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.902	-0.955	24.293	0.014	0.014	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.085	0.044	25.962	0.003	0.003	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.020	-0.018	22.782	0.007	0.007	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.858	0.943	24.798	0.016	0.016	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.866	-0.934	28.079	0.045	0.045	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.017	0.010	25.406	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.748	-0.856	24.695	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.878	-0.949	28.420	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.843	0.924	31.538	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.020	0.003	28.557	0.007	0.007	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.812	-0.862	27.339	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.983	0.971	29.735	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.051	-0.044	28.102	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	27	PHE	0	0.031	0.024	30.875	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	28	TYR	0	0.012	0.000	32.565	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.005	-0.003	34.946	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.030	-0.025	32.400	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	31	GLN	0	0.035	0.020	36.343	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	32	TYR	0	-0.036	-0.011	38.493	0.000	0.000	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.005	0.002	38.422	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	34	PHE	0	-0.003	0.012	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.937	0.972	41.323	0.017	0.017	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.114	-0.058	44.123	0.005	0.005	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.022	-0.033	42.515	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.747	-0.864	44.912	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.006	-0.002	41.953	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.900	-0.958	40.556	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	41	MET	0	0.022	0.013	40.048	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	42	PHE	0	-0.019	-0.017	36.548	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.015	0.005	34.729	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.854	0.930	35.241	0.097	0.097	0.000	0.000	0.000	0.000
48	A	45	LEU	0	0.001	0.006	35.772	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.006	0.020	31.979	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	47	ILE	0	-0.002	0.011	30.762	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.009	-0.004	31.026	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	49	ASN	0	0.052	0.043	32.332	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	50	SER	0	-0.007	-0.002	27.809	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.016	-0.003	26.809	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.023	0.005	28.066	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	53	SER	0	-0.003	0.007	27.611	0.016	0.016	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.046	-0.029	24.473	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	55	GLN	0	-0.019	-0.032	24.905	0.015	0.015	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.017	0.028	26.994	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	57	THR	0	-0.082	-0.060	29.863	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	GLY	0	0.036	0.011	31.387	0.007	0.007	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.853	0.923	30.062	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	60	GLY	0	0.058	0.023	28.832	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.866	-0.936	28.577	0.023	0.023	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.855	-0.911	32.255	0.013	0.013	0.000	0.000	0.000	0.000
66	A	63	TRP	0	-0.030	-0.027	30.852	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	64	TRP	0	0.012	0.008	29.378	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	65	TRP	0	0.039	0.022	34.442	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.846	-0.921	37.259	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	67	PHE	0	0.017	-0.004	36.152	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	68	ALA	0	0.030	0.022	38.143	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.955	0.973	39.812	0.015	0.015	0.000	0.000	0.000	0.000
73	A	70	TYR	0	-0.037	0.002	41.341	0.002	0.002	0.000	0.000	0.000	0.000
74	A	71	PHE	0	0.034	0.007	38.904	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.019	-0.021	43.152	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.009	0.002	45.145	0.002	0.002	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.831	0.924	44.763	0.047	0.047	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.868	-0.923	46.749	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.082	-0.050	42.514	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	ASP	-1	-0.834	-0.893	45.952	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.038	-0.041	42.809	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	79	ILE	0	0.063	0.008	37.630	0.003	0.003	0.000	0.000	0.000	0.000
83	A	80	TRP	0	-0.027	-0.015	38.599	0.001	0.001	0.000	0.000	0.000	0.000
84	A	81	LYS	1	0.926	0.963	40.119	0.074	0.074	0.000	0.000	0.000	0.000
85	A	82	ALA	0	0.027	0.011	41.983	0.004	0.004	0.000	0.000	0.000	0.000
86	A	83	TYR	0	-0.019	-0.064	35.525	0.003	0.003	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.011	-0.005	39.684	0.001	0.001	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.875	-0.930	41.427	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	86	PHE	0	-0.051	-0.018	37.097	0.004	0.004	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.018	-0.014	35.009	0.003	0.003	0.000	0.000	0.000	0.000
91	A	88	PRO	0	-0.018	-0.016	38.625	0.004	0.004	0.000	0.000	0.000	0.000
92	A	89	LYS	1	0.883	0.939	40.725	0.051	0.051	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.053	0.000	37.775	0.005	0.005	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.939	0.955	37.546	0.002	0.002	0.000	0.000	0.000	0.000
95	A	92	ASN	0	-0.027	-0.031	33.937	0.006	0.006	0.000	0.000	0.000	0.000
96	A	93	ASN	0	-0.015	0.012	31.655	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	94	ARG	1	1.050	1.040	34.270	0.027	0.027	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.964	0.986	28.163	0.084	0.084	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.009	-0.018	28.238	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.072	0.051	32.494	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.883	-0.925	35.155	-0.130	-0.130	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.011	-0.005	30.003	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.740	0.860	29.499	0.099	0.099	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.053	0.030	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	102	ASN	0	0.040	0.024	33.113	0.001	0.001	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.815	0.913	25.602	0.211	0.211	0.000	0.000	0.000	0.000
107	A	104	ILE	0	0.042	0.019	31.716	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.929	0.974	34.384	0.149	0.149	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.806	0.903	28.823	0.236	0.236	0.000	0.000	0.000	0.000
110	A	107	VAL	0	0.002	-0.003	31.672	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.816	-0.896	33.594	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.039	0.042	37.222	0.006	0.006	0.000	0.000	0.000	0.000
113	A	110	PHE	0	-0.001	-0.004	32.301	0.001	0.001	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.025	0.011	34.088	0.004	0.004	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.038	-0.032	37.276	0.009	0.009	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.108	-0.066	37.805	0.003	0.003	0.000	0.000	0.000	0.000
117	A	114	LEU	0	-0.074	-0.016	34.766	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.076	-0.008	39.386	0.007	0.007	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.086	0.019	39.900	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.861	0.932	39.813	0.086	0.086	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.766	-0.839	37.439	-0.124	-0.124	0.000	0.000	0.000	0.000
122	A	119	LEU	0	-0.027	-0.006	35.270	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.857	-0.923	34.882	-0.089	-0.089	0.000	0.000	0.000	0.000
124	A	121	GLY	0	-0.034	-0.021	35.354	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	122	TYR	0	0.017	-0.014	30.809	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	123	TYR	0	-0.026	-0.039	30.062	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.924	0.957	30.640	0.098	0.098	0.000	0.000	0.000	0.000
128	A	125	ASN	0	-0.046	-0.009	29.380	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	126	MET	0	0.059	0.033	26.042	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.918	0.968	21.282	0.336	0.336	0.000	0.000	0.000	0.000
131	A	128	MET	0	0.014	0.013	24.902	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	129	LEU	0	0.050	0.039	27.915	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	130	TRP	0	0.010	-0.003	17.956	0.015	0.015	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.901	0.948	20.952	0.395	0.395	0.000	0.000	0.000	0.000
135	A	132	ALA	0	-0.002	0.017	25.162	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.018	-0.005	26.047	0.004	0.004	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.034	-0.008	20.847	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.972	0.987	24.581	0.228	0.228	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.009	0.008	27.519	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	137	MET	0	-0.039	-0.014	26.037	0.014	0.014	0.000	0.000	0.000	0.000
141	A	138	GLY	0	-0.002	0.020	25.457	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.069	-0.034	21.500	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.895	0.901	13.045	0.823	0.823	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.869	-0.948	16.597	-0.563	-0.563	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.779	-0.875	12.816	-0.837	-0.837	0.000	0.000	0.000	0.000
146	A	143	SER	0	-0.050	-0.009	15.935	0.026	0.026	0.000	0.000	0.000	0.000
147	A	144	LYS	1	1.006	0.993	17.688	0.268	0.268	0.000	0.000	0.000	0.000
148	A	145	THR	0	-0.023	-0.011	19.033	0.025	0.025	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.004	0.019	21.328	0.028	0.028	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.046	0.022	18.216	0.024	0.024	0.000	0.000	0.000	0.000
151	A	148	PHE	0	0.023	0.009	21.427	0.024	0.024	0.000	0.000	0.000	0.000
152	A	149	THR	0	-0.015	-0.019	23.565	0.025	0.025	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.029	-0.007	23.684	0.014	0.014	0.000	0.000	0.000	0.000
154	A	151	LYS	1	0.844	0.928	22.507	0.080	0.080	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.009	0.021	25.226	0.020	0.020	0.000	0.000	0.000	0.000
156	A	153	PHE	0	0.007	0.003	28.539	0.009	0.009	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.029	0.007	28.402	0.008	0.008	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.081	-0.063	26.736	0.007	0.007	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.046	0.017	30.922	0.008	0.008	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.010	-0.009	32.445	0.006	0.006	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.782	0.904	27.356	0.060	0.060	0.000	0.000	0.000	0.000
162	A	159	ILE	0	-0.037	-0.011	34.148	0.006	0.006	0.000	0.000	0.000	0.000
163	A	160	ALA	0	-0.008	-0.002	36.933	0.003	0.003	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.039	-0.033	35.646	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	SER	0	-0.001	0.016	38.623	0.002	0.002	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.952	0.973	34.841	0.084	0.084	0.000	0.000	0.000	0.000
167	A	164	PHE	0	0.035	0.033	26.847	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.031	-0.011	28.642	0.001	0.001	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.002	0.015	24.877	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.045	-0.054	22.355	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	168	PRO	0	-0.007	-0.016	21.699	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	MET	0	0.055	0.045	16.589	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.900	-0.976	16.951	-0.388	-0.388	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.054	-0.015	17.005	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	172	PRO	0	0.005	0.009	13.937	0.019	0.019	0.000	0.000	0.000	0.000
176	A	173	ILE	0	0.044	0.020	13.106	0.029	0.029	0.000	0.000	0.000	0.000
177	A	174	PRO	0	-0.005	-0.019	15.903	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	175	GLU	-1	-0.824	-0.898	11.250	-0.632	-0.632	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.885	-0.964	15.489	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.025	-0.027	16.240	0.020	0.020	0.000	0.000	0.000	0.000
181	A	178	ARG	1	0.948	0.980	16.073	-0.120	-0.120	0.000	0.000	0.000	0.000
182	A	179	ILE	0	0.079	0.063	13.979	0.084	0.084	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.912	0.963	11.914	0.405	0.405	0.000	0.000	0.000	0.000
184	A	181	SER	0	-0.022	-0.008	11.766	0.172	0.172	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.019	0.017	13.544	0.120	0.120	0.000	0.000	0.000	0.000
186	A	183	THR	0	0.015	-0.013	8.346	0.068	0.068	0.000	0.000	0.000	0.000
187	A	184	SER	0	-0.064	-0.026	8.605	0.414	0.414	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.952	0.981	9.628	-0.443	-0.443	0.000	0.000	0.000	0.000
189	A	186	LEU	0	-0.031	0.013	7.886	0.126	0.126	0.000	0.000	0.000	0.000
190	A	187	THR	0	0.016	-0.004	2.763	2.219	3.335	0.141	-0.465	-0.792	-0.003
191	A	188	GLN	0	0.037	0.009	3.204	-2.096	-1.506	0.034	-0.156	-0.468	0.000
192	A	189	GLU	-1	-0.982	-0.984	2.775	-11.251	-5.902	3.261	-2.635	-5.976	-0.001
193	A	190	LYS	1	0.828	0.912	3.648	0.183	-0.145	0.108	0.728	-0.507	0.002
194	A	191	PRO	0	0.052	0.015	6.408	0.114	0.114	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.024	-0.011	9.516	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	193	LYS	1	0.938	0.976	5.167	3.326	3.326	0.000	0.000	0.000	0.000
197	A	194	PHE	0	0.034	0.028	4.909	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	195	TRP	0	0.053	-0.007	6.573	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	196	MET	0	-0.059	-0.006	9.971	0.041	0.041	0.000	0.000	0.000	0.000
200	A	197	LYS	1	0.968	1.002	4.209	2.102	2.199	-0.001	-0.008	-0.088	0.000
201	A	198	ILE	0	0.026	0.019	9.126	0.092	0.092	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.032	0.021	11.174	0.046	0.046	0.000	0.000	0.000	0.000
203	A	200	GLN	0	-0.037	-0.051	11.930	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.945	-0.976	10.582	-0.280	-0.280	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.062	-0.037	14.206	0.050	0.050	0.000	0.000	0.000	0.000
206	A	203	GLY	0	0.021	0.015	16.531	0.025	0.025	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.043	-0.017	17.527	0.000	0.000	0.000	0.000	0.000	0.000
208	A	205	PRO	0	-0.015	-0.013	17.055	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.081	0.028	14.169	0.049	0.049	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.011	-0.004	16.344	0.040	0.040	0.000	0.000	0.000	0.000
211	A	208	HIS	0	-0.003	-0.011	19.749	0.008	0.008	0.000	0.000	0.000	0.000
212	A	209	ILE	0	0.008	0.009	14.441	0.027	0.027	0.000	0.000	0.000	0.000
213	A	210	ASP	-1	-0.867	-0.957	18.154	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	211	SER	0	-0.060	-0.067	19.044	0.019	0.019	0.000	0.000	0.000	0.000
215	A	212	LEU	0	-0.001	0.015	19.355	0.014	0.014	0.000	0.000	0.000	0.000
216	A	213	ILE	0	0.004	0.013	15.317	0.026	0.026	0.000	0.000	0.000	0.000
217	A	214	TRP	0	-0.017	-0.015	19.533	0.043	0.043	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.023	-0.016	22.210	0.007	0.007	0.000	0.000	0.000	0.000
219	A	216	LEU	0	0.001	0.000	19.910	0.001	0.001	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.057	-0.006	18.266	0.023	0.023	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.029	-0.015	22.286	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	219	ASN	0	-0.030	-0.020	26.038	0.022	0.022	0.000	0.000	0.000	0.000
223	A	220	ALA	0	-0.018	-0.003	27.694	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.813	-0.879	29.552	0.087	0.087	0.000	0.000	0.000	0.000
225	A	222	LEU	0	-0.008	-0.025	26.824	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	223	THR	0	-0.082	-0.066	31.298	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	224	PRO	0	-0.015	0.001	33.391	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	225	LEU	0	-0.066	-0.020	28.783	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	226	ASP	-1	-0.788	-0.909	32.501	0.087	0.087	0.000	0.000	0.000	0.000
230	A	227	ILE	0	0.011	-0.003	31.689	0.009	0.009	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.875	-0.925	30.193	0.143	0.143	0.000	0.000	0.000	0.000
232	A	229	LEU	0	-0.054	-0.025	26.058	0.015	0.015	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.928	0.959	26.774	-0.104	-0.104	0.000	0.000	0.000	0.000
234	A	231	ASN	0	0.044	0.016	26.872	0.024	0.024	0.000	0.000	0.000	0.000
235	A	232	LYS	1	0.888	0.940	23.422	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	233	LEU	0	0.032	0.011	22.330	0.029	0.029	0.000	0.000	0.000	0.000
237	A	234	MET	0	-0.029	0.004	22.519	0.028	0.028	0.000	0.000	0.000	0.000
238	A	235	LYS	1	0.937	0.979	19.193	-0.431	-0.431	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.001	-0.003	16.489	0.054	0.054	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.005	-0.028	17.776	0.050	0.050	0.000	0.000	0.000	0.000
241	A	238	GLU	-1	-0.901	-0.953	18.844	0.533	0.533	0.000	0.000	0.000	0.000
242	A	239	LEU	0	-0.036	-0.015	14.762	0.066	0.066	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.064	-0.030	13.550	0.135	0.135	0.000	0.000	0.000	0.000
244	A	241	GLY	0	-0.025	0.003	15.013	0.054	0.054	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.076	-0.034	16.744	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)