FMO DATABASE

FMODB ID: G65R1

Calculation Name: 1K0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K0F

Chain ID: A

ChEMBL ID:

UniProt ID: P96116

Base Structure: X-ray

Registration Date: 2023-06-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794073.942675
FMO2-HF: Nuclear repulsion	3688344.12588
FMO2-HF: Total energy	-105729.816796
FMO2-MP2: Total energy	-106042.185539

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:32:GLY)

Summations of interaction energy for fragment #1(A:32:GLY)

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.
-1.776	-0.751	-0.001	-0.451	-0.573	0.002

Interaction energy analysis for fragmet #1(A:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.010

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	34	PRO	0	0.066	0.037	3.799	-0.770	0.135	-0.004	-0.418	-0.483	0.002
4	A	35	LEU	0	-0.027	0.003	6.572	0.611	0.611	0.000	0.000	0.000	0.000
5	A	36	VAL	0	0.014	0.010	8.849	0.172	0.172	0.000	0.000	0.000	0.000
6	A	37	VAL	0	-0.009	-0.023	12.262	0.057	0.057	0.000	0.000	0.000	0.000
7	A	38	THR	0	0.029	0.007	15.103	0.024	0.024	0.000	0.000	0.000	0.000
8	A	39	THR	0	-0.017	-0.025	18.516	0.003	0.003	0.000	0.000	0.000	0.000
9	A	40	ILE	0	0.060	0.028	21.903	0.007	0.007	0.000	0.000	0.000	0.000
10	A	41	GLY	0	0.022	0.002	22.108	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	42	MET	0	0.041	0.023	22.510	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	43	ILE	0	-0.003	0.016	19.762	0.001	0.001	0.000	0.000	0.000	0.000
13	A	44	ALA	0	0.023	0.011	18.353	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	45	ASP	-1	-0.827	-0.917	18.652	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.046	0.022	20.436	0.007	0.007	0.000	0.000	0.000	0.000
16	A	47	VAL	0	-0.007	-0.005	14.756	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	48	LYS	1	0.954	0.973	15.916	0.211	0.211	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.039	-0.017	16.653	0.038	0.038	0.000	0.000	0.000	0.000
19	A	50	ILE	0	0.000	0.030	16.810	0.031	0.031	0.000	0.000	0.000	0.000
20	A	51	ALA	0	0.039	-0.010	12.309	0.030	0.030	0.000	0.000	0.000	0.000
21	A	52	GLN	0	-0.020	-0.024	12.607	0.057	0.057	0.000	0.000	0.000	0.000
22	A	53	GLY	0	-0.028	-0.011	10.815	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	54	ASP	-1	-0.819	-0.916	8.442	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	55	VAL	0	-0.014	-0.024	7.711	-0.374	-0.374	0.000	0.000	0.000	0.000
25	A	56	HIS	0	-0.065	-0.017	3.701	0.994	1.114	0.003	-0.033	-0.090	0.000
26	A	57	LEU	0	-0.014	-0.009	8.620	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.940	0.985	12.291	0.430	0.430	0.000	0.000	0.000	0.000
28	A	59	GLY	0	-0.028	-0.015	14.651	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	60	LEU	0	-0.049	-0.039	18.043	0.020	0.020	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.057	0.007	20.185	0.025	0.025	0.000	0.000	0.000	0.000
31	A	62	GLY	0	-0.006	0.002	23.615	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	63	PRO	0	0.061	0.006	24.345	0.003	0.003	0.000	0.000	0.000	0.000
33	A	64	GLY	0	-0.004	-0.005	27.562	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	65	VAL	0	-0.067	-0.002	26.058	0.000	0.000	0.000	0.000	0.000	0.000
35	A	66	ASP	-1	-0.734	-0.838	29.020	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	67	PRO	0	0.008	-0.041	27.682	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	68	HIS	1	0.806	0.935	29.066	0.124	0.124	0.000	0.000	0.000	0.000
38	A	69	LEU	0	-0.011	-0.028	32.015	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	70	TYR	0	0.030	0.028	23.597	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	71	THR	0	-0.031	-0.028	27.619	0.000	0.000	0.000	0.000	0.000	0.000
41	A	72	ALA	0	-0.047	-0.021	22.282	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	73	THR	0	-0.013	-0.067	22.711	0.003	0.003	0.000	0.000	0.000	0.000
43	A	74	ALA	0	0.033	0.007	22.618	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	75	GLY	0	0.097	0.051	19.056	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.850	-0.853	18.080	-0.324	-0.324	0.000	0.000	0.000	0.000
46	A	77	VAL	0	0.009	-0.020	18.240	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.921	-0.946	15.670	-0.405	-0.405	0.000	0.000	0.000	0.000
48	A	79	TRP	0	-0.002	-0.020	11.617	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.043	-0.027	13.679	-0.114	-0.114	0.000	0.000	0.000	0.000
50	A	81	GLY	0	0.062	0.029	15.286	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	82	ASN	0	-0.076	-0.045	10.750	0.010	0.010	0.000	0.000	0.000	0.000
52	A	83	ALA	0	-0.048	-0.015	10.642	-0.221	-0.221	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.814	-0.885	7.864	-2.387	-2.387	0.000	0.000	0.000	0.000
54	A	85	LEU	0	-0.045	-0.038	11.255	0.159	0.159	0.000	0.000	0.000	0.000
55	A	86	ILE	0	-0.005	0.011	14.095	0.002	0.002	0.000	0.000	0.000	0.000
56	A	87	LEU	0	-0.049	-0.039	17.160	0.042	0.042	0.000	0.000	0.000	0.000
57	A	88	TYR	0	0.014	-0.006	19.596	0.008	0.008	0.000	0.000	0.000	0.000
58	A	89	ASN	0	0.023	0.022	23.109	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.043	0.012	26.543	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	91	LEU	0	-0.066	-0.031	28.649	0.006	0.006	0.000	0.000	0.000	0.000
61	A	92	HIS	0	0.006	0.003	31.670	0.000	0.000	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.001	0.018	28.088	0.007	0.007	0.000	0.000	0.000	0.000
63	A	94	GLU	-1	-0.756	-0.868	25.642	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	95	THR	0	-0.015	-0.031	29.054	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	96	LYS	1	0.909	0.985	30.648	0.137	0.137	0.000	0.000	0.000	0.000
66	A	97	MET	0	0.036	0.014	23.229	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.015	0.022	26.458	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.915	-0.953	27.651	-0.190	-0.190	0.000	0.000	0.000	0.000
69	A	100	VAL	0	0.039	0.008	22.823	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	101	PHE	0	0.037	0.009	20.894	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.083	-0.057	23.507	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	103	LYS	1	0.923	0.956	24.668	0.214	0.214	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.054	0.029	17.671	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.897	0.963	19.556	0.249	0.249	0.000	0.000	0.000	0.000
75	A	106	GLY	0	-0.022	0.004	20.907	0.015	0.015	0.000	0.000	0.000	0.000
76	A	107	SER	0	-0.032	-0.018	18.125	0.007	0.007	0.000	0.000	0.000	0.000
77	A	108	ARG	1	0.829	0.918	14.039	0.669	0.669	0.000	0.000	0.000	0.000
78	A	109	LEU	0	-0.016	0.003	13.961	0.091	0.091	0.000	0.000	0.000	0.000
79	A	110	VAL	0	0.001	0.010	16.799	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	111	VAL	0	-0.027	-0.021	19.776	0.039	0.039	0.000	0.000	0.000	0.000
81	A	112	ALA	0	0.012	0.017	21.851	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	113	VAL	0	-0.010	-0.025	22.221	0.017	0.017	0.000	0.000	0.000	0.000
83	A	114	SER	0	0.078	0.021	24.878	0.011	0.011	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.925	-0.926	28.290	-0.163	-0.163	0.000	0.000	0.000	0.000
85	A	116	THR	0	-0.043	-0.039	26.256	0.010	0.010	0.000	0.000	0.000	0.000
86	A	117	ILE	0	-0.003	0.003	29.622	0.009	0.009	0.000	0.000	0.000	0.000
87	A	118	PRO	0	0.026	0.015	32.780	0.000	0.000	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.063	0.001	35.693	0.005	0.005	0.000	0.000	0.000	0.000
89	A	120	SER	0	-0.006	0.016	37.386	0.001	0.001	0.000	0.000	0.000	0.000
90	A	121	GLN	0	-0.013	-0.019	37.079	0.001	0.001	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.822	0.955	32.695	0.142	0.142	0.000	0.000	0.000	0.000
92	A	123	LEU	0	-0.011	0.013	38.019	0.005	0.005	0.000	0.000	0.000	0.000
93	A	124	SER	0	0.014	-0.006	39.777	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.036	-0.030	40.178	0.002	0.002	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.835	-0.905	43.823	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	127	GLU	-1	-1.008	-1.013	45.053	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.050	-0.018	43.707	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	129	GLU	-1	-0.896	-0.952	38.281	-0.120	-0.120	0.000	0.000	0.000	0.000
99	A	130	PHE	0	0.007	-0.011	36.520	0.003	0.003	0.000	0.000	0.000	0.000
100	A	131	ASP	-1	-0.775	-0.887	36.432	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	132	PRO	0	0.068	0.059	32.495	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	133	HIS	1	0.769	0.916	32.159	0.106	0.106	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.054	0.018	30.864	0.007	0.007	0.000	0.000	0.000	0.000
104	A	135	TRP	0	-0.041	-0.005	29.315	0.000	0.000	0.000	0.000	0.000	0.000
105	A	136	PHE	0	0.008	-0.006	31.218	0.005	0.005	0.000	0.000	0.000	0.000
106	A	137	ASP	-1	-0.896	-0.940	34.223	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	138	VAL	0	0.001	0.003	31.806	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	139	LYS	1	1.001	0.999	32.169	0.067	0.067	0.000	0.000	0.000	0.000
109	A	140	LEU	0	-0.071	-0.014	33.531	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	141	TRP	0	0.039	0.029	25.431	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	142	SER	0	0.044	-0.014	28.262	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	143	TYR	0	-0.097	-0.025	27.766	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	144	SER	0	0.073	0.019	26.230	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	145	VAL	0	0.019	0.011	23.384	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	146	LYS	1	0.931	0.973	22.935	0.129	0.129	0.000	0.000	0.000	0.000
116	A	147	ALA	0	-0.001	0.017	23.107	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	148	VAL	0	-0.004	-0.008	18.689	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	149	TYR	0	-0.037	-0.064	18.603	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.909	-0.973	18.568	-0.236	-0.236	0.000	0.000	0.000	0.000
120	A	151	SER	0	-0.028	-0.009	17.446	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	152	LEU	0	-0.017	-0.006	13.601	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	153	CYS	0	-0.061	-0.014	13.862	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	154	LYS	1	0.916	0.954	15.002	0.277	0.277	0.000	0.000	0.000	0.000
124	A	155	LEU	0	-0.009	0.006	10.184	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	156	LEU	0	-0.061	-0.025	7.819	-0.170	-0.170	0.000	0.000	0.000	0.000
126	A	157	PRO	0	0.076	0.055	11.463	0.141	0.141	0.000	0.000	0.000	0.000
127	A	158	GLY	0	-0.019	-0.015	12.569	0.074	0.074	0.000	0.000	0.000	0.000
128	A	159	LYS	1	0.909	0.966	9.562	0.059	0.059	0.000	0.000	0.000	0.000
129	A	160	THR	0	0.056	0.019	13.843	0.000	0.000	0.000	0.000	0.000	0.000
130	A	161	ARG	1	0.960	0.994	17.419	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	162	GLU	-1	-0.870	-0.951	14.066	0.006	0.006	0.000	0.000	0.000	0.000
132	A	163	PHE	0	-0.014	0.000	11.570	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	164	THR	0	0.025	0.029	17.339	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	165	GLN	0	-0.041	-0.012	20.955	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	166	ARG	1	0.757	0.890	13.422	0.137	0.137	0.000	0.000	0.000	0.000
136	A	167	TYR	0	0.038	0.027	20.687	0.004	0.004	0.000	0.000	0.000	0.000
137	A	168	GLN	0	0.000	-0.012	22.136	0.006	0.006	0.000	0.000	0.000	0.000
138	A	169	ALA	0	-0.007	-0.003	23.701	0.006	0.006	0.000	0.000	0.000	0.000
139	A	170	TYR	0	0.004	-0.017	22.667	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	171	GLN	0	0.058	0.018	24.777	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	172	GLN	0	-0.015	0.013	27.564	0.010	0.010	0.000	0.000	0.000	0.000
142	A	173	GLN	0	-0.064	-0.022	25.245	0.008	0.008	0.000	0.000	0.000	0.000
143	A	174	LEU	0	0.040	0.030	27.214	0.005	0.005	0.000	0.000	0.000	0.000
144	A	175	ASP	-1	-0.872	-0.931	30.325	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	176	LYS	1	0.834	0.896	32.054	0.054	0.054	0.000	0.000	0.000	0.000
146	A	177	LEU	0	-0.002	0.029	30.761	0.005	0.005	0.000	0.000	0.000	0.000
147	A	178	ASP	-1	-0.802	-0.910	34.007	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.007	0.001	36.058	0.004	0.004	0.000	0.000	0.000	0.000
149	A	180	TYR	0	-0.168	-0.129	36.841	0.006	0.006	0.000	0.000	0.000	0.000
150	A	181	VAL	0	0.076	0.037	36.165	0.004	0.004	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.944	0.984	39.226	0.063	0.063	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.918	0.948	39.445	0.040	0.040	0.000	0.000	0.000	0.000
153	A	184	LYS	1	0.944	0.967	40.683	0.042	0.042	0.000	0.000	0.000	0.000
154	A	185	ALA	0	0.037	0.076	43.009	0.002	0.002	0.000	0.000	0.000	0.000
155	A	186	GLN	0	-0.044	-0.029	44.746	0.003	0.003	0.000	0.000	0.000	0.000
156	A	187	SER	0	-0.165	-0.101	46.289	0.002	0.002	0.000	0.000	0.000	0.000
157	A	188	LEU	0	-0.016	-0.006	47.409	0.002	0.002	0.000	0.000	0.000	0.000
158	A	189	PRO	0	0.020	0.013	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.052	0.009	51.660	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	191	GLU	-1	-0.911	-0.957	52.201	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	192	ARG	1	0.855	0.918	51.434	0.032	0.032	0.000	0.000	0.000	0.000
162	A	193	ARG	1	0.850	0.946	47.667	0.042	0.042	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.002	0.011	48.058	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.023	-0.001	41.792	0.001	0.001	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.007	0.006	46.147	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	197	THR	0	-0.006	-0.016	41.141	0.003	0.003	0.000	0.000	0.000	0.000
167	A	198	ALA	0	0.019	0.011	39.668	0.001	0.001	0.000	0.000	0.000	0.000
168	A	199	HIS	0	-0.054	-0.037	35.726	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	200	ASP	-1	-0.891	-0.926	40.401	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	201	ALA	0	-0.050	-0.029	36.041	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	202	PHE	0	-0.003	-0.026	36.984	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.113	0.075	39.375	0.004	0.004	0.000	0.000	0.000	0.000
173	A	204	TYR	0	-0.059	-0.078	36.602	0.006	0.006	0.000	0.000	0.000	0.000
174	A	205	PHE	0	0.020	0.027	38.085	0.003	0.003	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.070	-0.052	39.641	0.005	0.005	0.000	0.000	0.000	0.000
176	A	207	ARG	1	0.847	0.905	39.006	0.090	0.090	0.000	0.000	0.000	0.000
177	A	208	ALA	0	-0.063	-0.014	39.445	0.003	0.003	0.000	0.000	0.000	0.000
178	A	209	TYR	0	-0.113	-0.098	36.954	0.003	0.003	0.000	0.000	0.000	0.000
179	A	210	GLY	0	-0.005	0.015	43.146	0.004	0.004	0.000	0.000	0.000	0.000
180	A	211	PHE	0	0.008	-0.015	43.265	0.003	0.003	0.000	0.000	0.000	0.000
181	A	212	GLU	-1	-0.890	-0.931	46.482	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	213	VAL	0	0.015	-0.016	43.006	0.001	0.001	0.000	0.000	0.000	0.000
183	A	214	LYS	1	0.901	0.949	45.815	0.054	0.054	0.000	0.000	0.000	0.000
184	A	215	GLY	0	0.047	0.035	43.630	0.000	0.000	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.059	-0.025	44.610	0.001	0.001	0.000	0.000	0.000	0.000
186	A	217	GLN	0	0.038	0.013	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.127	0.067	42.661	0.000	0.000	0.000	0.000	0.000	0.000
188	A	219	VAL	0	0.012	0.007	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	220	SER	0	-0.030	-0.029	37.447	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	221	THR	0	-0.005	-0.043	35.627	0.004	0.004	0.000	0.000	0.000	0.000
191	A	222	ALA	0	-0.089	-0.028	37.377	0.001	0.001	0.000	0.000	0.000	0.000
192	A	223	SER	0	-0.051	-0.062	39.100	0.002	0.002	0.000	0.000	0.000	0.000
193	A	224	GLU	-1	-0.925	-0.938	41.980	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	225	ALA	0	0.020	0.014	44.486	0.000	0.000	0.000	0.000	0.000	0.000
195	A	226	SER	0	-0.051	-0.022	47.409	0.003	0.003	0.000	0.000	0.000	0.000
196	A	227	ALA	0	0.076	0.025	50.844	0.001	0.001	0.000	0.000	0.000	0.000
197	A	228	HIS	1	0.817	0.912	53.264	0.054	0.054	0.000	0.000	0.000	0.000
198	A	229	ASP	-1	-0.741	-0.878	50.190	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	230	MET	0	-0.008	0.015	48.953	0.002	0.002	0.000	0.000	0.000	0.000
200	A	231	GLN	0	0.002	-0.019	51.785	0.003	0.003	0.000	0.000	0.000	0.000
201	A	232	GLU	-1	-0.869	-0.927	54.251	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	233	LEU	0	0.020	0.017	48.216	0.002	0.002	0.000	0.000	0.000	0.000
203	A	234	ALA	0	0.030	-0.006	52.737	0.001	0.001	0.000	0.000	0.000	0.000
204	A	235	ALA	0	-0.006	-0.008	54.360	0.002	0.002	0.000	0.000	0.000	0.000
205	A	236	PHE	0	0.034	0.025	50.991	0.001	0.001	0.000	0.000	0.000	0.000
206	A	237	ILE	0	0.004	-0.011	50.243	0.001	0.001	0.000	0.000	0.000	0.000
207	A	238	ALA	0	0.037	0.015	54.287	0.001	0.001	0.000	0.000	0.000	0.000
208	A	239	GLN	0	-0.089	-0.050	57.674	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	ARG	1	0.822	0.908	54.133	0.043	0.043	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.909	0.973	56.874	0.031	0.031	0.000	0.000	0.000	0.000
211	A	242	LEU	0	0.011	0.017	50.123	0.001	0.001	0.000	0.000	0.000	0.000
212	A	243	PRO	0	-0.041	0.011	51.040	0.000	0.000	0.000	0.000	0.000	0.000
213	A	244	ALA	0	0.011	-0.022	47.685	0.001	0.001	0.000	0.000	0.000	0.000
214	A	245	ILE	0	0.005	0.022	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	246	PHE	0	-0.003	0.008	41.725	0.001	0.001	0.000	0.000	0.000	0.000
216	A	247	ILE	0	0.008	0.022	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.724	-0.877	36.569	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	249	SER	0	0.047	0.016	32.304	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	250	SER	0	-0.013	0.007	31.893	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	251	ILE	0	0.043	0.034	33.696	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	252	PRO	0	-0.016	-0.013	37.190	0.006	0.006	0.000	0.000	0.000	0.000
222	A	253	HIS	1	0.950	0.971	37.251	0.073	0.073	0.000	0.000	0.000	0.000
223	A	254	LYS	1	0.955	0.968	41.628	0.061	0.061	0.000	0.000	0.000	0.000
224	A	255	ASN	0	0.005	0.019	42.258	0.005	0.005	0.000	0.000	0.000	0.000
225	A	256	VAL	0	0.068	0.037	43.391	0.002	0.002	0.000	0.000	0.000	0.000
226	A	257	GLU	-1	-0.988	-0.998	45.059	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	258	ALA	0	0.046	0.033	47.630	0.003	0.003	0.000	0.000	0.000	0.000
228	A	259	LEU	0	0.011	0.014	47.945	0.002	0.002	0.000	0.000	0.000	0.000
229	A	260	ARG	1	0.809	0.882	48.561	0.044	0.044	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.806	-0.885	51.175	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	262	ALA	0	-0.007	0.005	53.370	0.002	0.002	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.050	-0.035	52.446	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	GLN	0	0.107	0.049	54.303	0.000	0.000	0.000	0.000	0.000	0.000
234	A	265	ALA	0	-0.109	-0.042	57.245	0.002	0.002	0.000	0.000	0.000	0.000
235	A	266	ARG	1	0.792	0.894	57.342	0.039	0.039	0.000	0.000	0.000	0.000
236	A	267	GLY	0	-0.030	-0.008	60.364	0.001	0.001	0.000	0.000	0.000	0.000
237	A	268	HIS	0	-0.083	-0.061	54.217	0.002	0.002	0.000	0.000	0.000	0.000
238	A	269	VAL	0	0.000	0.005	54.493	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	270	VAL	0	-0.034	0.028	50.212	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	GLN	0	0.022	-0.009	48.955	0.000	0.000	0.000	0.000	0.000	0.000
241	A	272	ILE	0	0.059	0.040	43.882	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	273	GLY	0	-0.025	-0.037	45.462	0.001	0.001	0.000	0.000	0.000	0.000
243	A	274	GLY	0	0.061	-0.001	41.798	0.001	0.001	0.000	0.000	0.000	0.000
244	A	275	GLU	-1	-0.896	-0.971	36.551	-0.074	-0.074	0.000	0.000	0.000	0.000
245	A	276	LEU	0	-0.053	-0.013	37.085	0.000	0.000	0.000	0.000	0.000	0.000
246	A	277	PHE	0	0.010	0.007	31.340	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	278	SER	0	0.013	-0.006	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.821	-0.945	30.590	-0.130	-0.130	0.000	0.000	0.000	0.000
249	A	280	ALA	0	-0.030	-0.004	28.114	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	281	MET	0	-0.069	-0.014	23.557	0.009	0.009	0.000	0.000	0.000	0.000
251	A	282	GLY	0	0.068	0.016	28.074	0.003	0.003	0.000	0.000	0.000	0.000
252	A	283	ASP	-1	-0.897	-0.942	25.801	-0.102	-0.102	0.000	0.000	0.000	0.000
253	A	284	ALA	0	-0.024	-0.016	20.893	0.003	0.003	0.000	0.000	0.000	0.000
254	A	285	GLY	0	0.003	-0.002	23.008	0.010	0.010	0.000	0.000	0.000	0.000
255	A	286	THR	0	-0.015	-0.005	24.011	0.013	0.013	0.000	0.000	0.000	0.000
256	A	287	SER	0	0.032	-0.002	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	288	GLU	-1	-0.825	-0.907	28.974	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	289	GLY	0	-0.047	0.004	25.778	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	290	THR	0	-0.062	-0.037	24.039	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	291	TYR	0	0.056	0.002	25.517	0.008	0.008	0.000	0.000	0.000	0.000
261	A	292	VAL	0	0.028	-0.009	27.463	0.009	0.009	0.000	0.000	0.000	0.000
262	A	293	GLY	0	0.020	0.009	28.827	0.007	0.007	0.000	0.000	0.000	0.000
263	A	294	MET	0	-0.023	0.003	29.315	0.005	0.005	0.000	0.000	0.000	0.000
264	A	295	VAL	0	0.013	-0.013	31.032	0.005	0.005	0.000	0.000	0.000	0.000
265	A	296	THR	0	-0.069	-0.034	33.077	0.007	0.007	0.000	0.000	0.000	0.000
266	A	297	HIS	1	0.858	0.911	34.060	0.069	0.069	0.000	0.000	0.000	0.000
267	A	298	ASN	0	0.003	-0.005	35.058	0.006	0.006	0.000	0.000	0.000	0.000
268	A	299	ILE	0	0.018	0.020	37.258	0.004	0.004	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.850	-0.893	38.568	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	301	THR	0	-0.027	-0.007	38.965	0.003	0.003	0.000	0.000	0.000	0.000
271	A	302	ILE	0	0.060	0.012	40.036	0.003	0.003	0.000	0.000	0.000	0.000
272	A	303	VAL	0	0.008	0.001	43.254	0.003	0.003	0.000	0.000	0.000	0.000
273	A	304	ALA	0	-0.066	-0.016	44.271	0.003	0.003	0.000	0.000	0.000	0.000
274	A	305	ALA	0	-0.060	-0.013	45.274	0.002	0.002	0.000	0.000	0.000	0.000
275	A	306	LEU	0	0.000	-0.004	46.949	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	ALA	0	-0.007	0.006	49.166	0.001	0.001	0.000	0.000	0.000	0.000
277	A	308	ARG	1	0.939	0.972	51.118	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)