FMO DATABASE

FMODB ID: 98752

Calculation Name: 2EFK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EFK

Chain ID: A

ChEMBL ID:

UniProt ID: Q15642

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2785746.199081
FMO2-HF: Nuclear repulsion	2673779.857376
FMO2-HF: Total energy	-111966.341705
FMO2-MP2: Total energy	-112292.690021

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:9:GLY)

Summations of interaction energy for fragment #1(A:9: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.
-5.294	-0.547	0.477	-2.242	-2.983	-0.01

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.021

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	11	PHE	0	0.028	0.009	2.671	-1.898	0.124	0.138	-0.821	-1.338	0.003
4	A	12	GLU	-1	-0.813	-0.929	2.955	-7.782	-5.239	0.341	-1.381	-1.504	-0.013
5	A	13	VAL	0	-0.069	-0.007	4.584	0.888	1.043	-0.001	-0.040	-0.114	0.000
6	A	14	LEU	0	0.058	0.029	6.550	0.424	0.424	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.901	-0.939	7.893	-0.818	-0.818	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.954	0.974	6.388	1.515	1.515	0.000	0.000	0.000	0.000
9	A	17	HIS	0	0.001	0.015	10.570	0.085	0.085	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.034	-0.003	12.199	0.080	0.080	0.000	0.000	0.000	0.000
11	A	19	GLN	0	-0.093	-0.030	13.631	0.039	0.039	0.000	0.000	0.000	0.000
12	A	20	TRP	0	0.042	0.020	14.904	0.049	0.049	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.019	-0.010	16.580	0.038	0.038	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.042	-0.033	18.247	0.031	0.031	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.846	-0.915	18.598	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.089	-0.035	20.914	0.019	0.019	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.005	-0.001	22.615	0.017	0.017	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.783	-0.906	23.863	-0.123	-0.123	0.000	0.000	0.000	0.000
19	A	27	ARG	1	0.929	0.963	24.021	0.137	0.137	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.037	-0.032	27.003	0.008	0.008	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.035	0.014	28.648	0.008	0.008	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.895	0.947	29.756	0.089	0.089	0.000	0.000	0.000	0.000
23	A	31	PHE	0	-0.021	-0.017	31.089	0.005	0.005	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.039	0.014	32.936	0.005	0.005	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.928	0.965	34.462	0.060	0.060	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.857	-0.933	34.994	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.832	0.937	37.234	0.044	0.044	0.000	0.000	0.000	0.000
28	A	36	THR	0	-0.015	-0.020	38.645	0.004	0.004	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.906	-0.962	39.518	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.041	-0.024	41.042	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.810	-0.884	43.138	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.026	-0.002	44.216	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.027	-0.002	46.317	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.023	0.011	47.775	0.002	0.002	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.082	0.040	49.340	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.984	0.999	50.811	0.034	0.034	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.044	-0.033	51.218	0.000	0.000	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.026	0.026	52.481	0.001	0.001	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.838	0.928	54.520	0.023	0.023	0.000	0.000	0.000	0.000
40	A	48	SER	0	-0.104	-0.069	56.337	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.019	-0.005	58.026	0.001	0.001	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.047	0.023	59.713	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.906	0.956	59.920	0.023	0.023	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.877	0.936	62.756	0.022	0.022	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.035	-0.022	63.479	0.000	0.000	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.031	0.046	64.644	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.005	-0.001	67.585	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.966	0.993	70.589	0.016	0.016	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.951	-0.977	77.405	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	65	SER	0	-0.012	-0.022	76.556	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.963	0.975	77.970	0.008	0.008	0.000	0.000	0.000	0.000
52	A	67	PHE	0	-0.044	0.003	79.042	0.000	0.000	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.059	0.016	76.079	0.000	0.000	0.000	0.000	0.000	0.000
54	A	69	GLN	0	-0.061	-0.039	74.645	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	70	GLN	0	-0.014	-0.004	73.074	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.022	-0.010	72.842	0.000	0.000	0.000	0.000	0.000	0.000
57	A	72	SER	0	0.007	-0.020	70.313	0.000	0.000	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.002	0.006	66.299	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	74	VAL	0	0.035	0.013	67.487	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	75	GLN	0	0.009	-0.007	66.641	0.000	0.000	0.000	0.000	0.000	0.000
61	A	76	ILE	0	0.012	0.010	63.475	0.000	0.000	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.040	-0.017	62.894	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.070	-0.058	62.219	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.793	-0.884	60.751	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	80	VAL	0	-0.044	-0.010	57.732	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.054	-0.033	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.844	-0.927	57.026	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	83	PHE	0	-0.039	-0.025	51.189	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.009	-0.020	52.891	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	85	GLY	0	0.018	0.010	52.039	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	86	GLN	0	-0.027	-0.021	50.854	0.000	0.000	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.776	0.845	45.160	0.027	0.027	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.874	-0.935	47.084	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.010	0.007	47.115	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.015	0.002	42.905	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.032	-0.026	42.775	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	92	GLU	-1	-0.921	-0.967	42.453	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	93	ASN	0	0.022	0.008	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	94	LEU	0	-0.019	0.003	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	95	SER	0	0.009	-0.001	37.685	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	96	VAL	0	-0.002	-0.007	38.265	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.826	0.859	37.203	0.020	0.020	0.000	0.000	0.000	0.000
83	A	98	VAL	0	0.006	0.020	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	99	CYS	0	-0.049	-0.004	33.192	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.005	0.068	33.221	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.892	-0.953	33.372	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	102	LEU	0	0.004	-0.008	28.496	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	103	THR	0	-0.049	-0.070	28.552	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.910	0.957	28.842	0.040	0.040	0.000	0.000	0.000	0.000
90	A	105	TYR	0	0.042	0.007	24.345	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	106	SER	0	0.000	-0.017	24.545	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	107	GLN	0	-0.048	-0.018	23.739	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	108	GLU	-1	-0.940	-0.969	24.188	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	109	MET	0	-0.006	0.010	20.918	0.000	0.000	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.895	0.951	19.633	0.127	0.127	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.019	-0.019	19.327	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.801	-0.897	18.664	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	113	ARG	1	0.930	0.944	12.607	0.409	0.409	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.847	0.936	14.940	0.111	0.111	0.000	0.000	0.000	0.000
100	A	115	MET	0	-0.037	-0.023	15.668	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	116	HIS	0	0.047	0.024	13.349	0.019	0.019	0.000	0.000	0.000	0.000
102	A	117	PHE	0	0.026	0.025	8.117	0.048	0.048	0.000	0.000	0.000	0.000
103	A	118	GLN	0	-0.016	-0.004	11.549	0.001	0.001	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.894	-0.940	13.709	0.124	0.124	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.037	0.023	9.610	0.054	0.054	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.842	0.925	6.690	1.067	1.067	0.000	0.000	0.000	0.000
107	A	122	ARG	1	0.952	0.977	10.692	0.026	0.026	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.009	0.023	10.226	0.008	0.008	0.000	0.000	0.000	0.000
109	A	124	GLN	0	0.031	0.008	4.666	0.047	0.074	-0.001	0.000	-0.027	0.000
110	A	125	GLN	0	0.010	0.000	9.658	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	126	GLN	0	-0.035	0.002	12.970	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	127	LEU	0	0.019	0.017	9.453	0.008	0.008	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.896	-0.951	11.605	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.025	-0.037	13.248	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.012	0.009	15.866	0.004	0.004	0.000	0.000	0.000	0.000
116	A	131	PHE	0	0.007	0.003	13.842	0.007	0.007	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.934	0.960	15.988	0.106	0.106	0.000	0.000	0.000	0.000
118	A	133	GLN	0	-0.031	-0.003	18.555	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	134	LEU	0	0.024	0.019	17.011	0.001	0.001	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.930	-0.949	17.903	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	ASN	0	-0.028	-0.015	20.683	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	137	SER	0	-0.009	-0.018	23.147	0.003	0.003	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.985	0.999	20.342	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.891	0.945	22.485	0.003	0.003	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.857	0.915	26.240	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	141	PHE	0	0.062	0.036	27.611	0.001	0.001	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.938	-0.968	27.781	0.003	0.003	0.000	0.000	0.000	0.000
128	A	143	ARG	1	0.904	0.948	28.904	0.004	0.004	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.798	-0.914	32.301	0.011	0.011	0.000	0.000	0.000	0.000
130	A	145	CYS	0	-0.005	0.004	32.262	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	ARG	1	0.947	0.976	30.940	0.000	0.000	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.954	-0.972	35.822	0.001	0.001	0.000	0.000	0.000	0.000
133	A	148	ALA	0	0.038	0.019	37.894	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.914	-0.942	38.018	0.017	0.017	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.852	0.913	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.032	-0.028	41.788	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.048	0.029	42.954	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	GLN	0	0.032	0.012	43.369	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.087	-0.039	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	155	ALA	0	-0.002	-0.018	47.804	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.939	-0.954	48.143	0.013	0.013	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.964	0.979	47.882	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.044	-0.034	51.871	0.000	0.000	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.951	-0.969	53.022	0.012	0.012	0.000	0.000	0.000	0.000
145	A	160	GLN	0	-0.049	-0.023	51.876	0.000	0.000	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.893	-0.926	55.955	0.004	0.004	0.000	0.000	0.000	0.000
147	A	162	ILE	0	-0.043	-0.025	58.146	0.000	0.000	0.000	0.000	0.000	0.000
148	A	163	ASN	0	-0.077	-0.049	61.107	0.000	0.000	0.000	0.000	0.000	0.000
149	A	164	ALA	0	0.008	0.034	58.192	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.046	-0.037	60.135	0.001	0.001	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.966	0.949	59.347	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	167	ALA	0	0.000	0.005	58.296	0.001	0.001	0.000	0.000	0.000	0.000
153	A	168	ASP	-1	-0.826	-0.904	56.452	0.004	0.004	0.000	0.000	0.000	0.000
154	A	169	VAL	0	0.017	0.013	54.202	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.900	-0.950	53.275	0.012	0.012	0.000	0.000	0.000	0.000
156	A	171	LYS	1	0.951	0.975	52.358	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.015	-0.012	50.176	0.000	0.000	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.985	0.980	48.724	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.035	0.005	48.278	0.001	0.001	0.000	0.000	0.000	0.000
160	A	175	GLN	0	0.022	0.014	43.827	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	ALA	0	0.005	0.000	44.332	0.000	0.000	0.000	0.000	0.000	0.000
162	A	177	HIS	0	0.025	0.004	43.417	0.002	0.002	0.000	0.000	0.000	0.000
163	A	178	LEU	0	-0.024	0.002	42.992	0.002	0.002	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.935	0.944	37.280	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	180	SER	0	-0.022	0.006	38.998	0.002	0.002	0.000	0.000	0.000	0.000
166	A	181	HIS	0	0.049	0.016	38.675	0.003	0.003	0.000	0.000	0.000	0.000
167	A	182	MET	0	-0.044	-0.011	37.245	0.001	0.001	0.000	0.000	0.000	0.000
168	A	183	ALA	0	0.003	0.005	34.649	0.001	0.001	0.000	0.000	0.000	0.000
169	A	184	GLU	-1	-0.919	-0.957	33.767	0.044	0.044	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.962	-0.982	33.863	0.028	0.028	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.001	-0.013	30.940	0.004	0.004	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.928	0.973	29.683	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	188	ASN	0	0.009	0.000	28.988	0.011	0.011	0.000	0.000	0.000	0.000
174	A	189	GLU	-1	-0.939	-0.959	28.632	0.039	0.039	0.000	0.000	0.000	0.000
175	A	190	TYR	0	-0.031	-0.020	22.180	0.005	0.005	0.000	0.000	0.000	0.000
176	A	191	ALA	0	-0.006	-0.004	24.351	0.009	0.009	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.001	-0.003	24.581	0.012	0.012	0.000	0.000	0.000	0.000
178	A	193	GLN	0	0.003	-0.004	22.192	0.017	0.017	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.015	0.022	19.056	0.014	0.014	0.000	0.000	0.000	0.000
180	A	195	GLN	0	-0.062	-0.030	19.789	0.021	0.021	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.929	0.954	20.091	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	197	PHE	0	0.043	0.022	12.323	0.023	0.023	0.000	0.000	0.000	0.000
183	A	198	ASN	0	0.019	-0.008	15.760	0.052	0.052	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.919	0.974	15.797	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.873	-0.929	15.552	0.231	0.231	0.000	0.000	0.000	0.000
186	A	201	GLN	0	0.003	0.001	10.378	0.054	0.054	0.000	0.000	0.000	0.000
187	A	202	ALA	0	-0.011	-0.008	11.449	0.138	0.138	0.000	0.000	0.000	0.000
188	A	203	HIS	0	0.018	-0.007	13.006	0.115	0.115	0.000	0.000	0.000	0.000
189	A	204	PHE	0	-0.004	-0.012	6.419	0.031	0.031	0.000	0.000	0.000	0.000
190	A	205	TYR	0	-0.009	-0.019	4.841	0.126	0.126	0.000	0.000	0.000	0.000
191	A	206	PHE	0	-0.051	-0.005	9.572	0.109	0.109	0.000	0.000	0.000	0.000
192	A	207	SER	0	0.019	-0.010	12.866	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	208	GLN	0	-0.036	-0.001	11.801	0.036	0.036	0.000	0.000	0.000	0.000
194	A	209	MET	0	-0.004	0.003	6.385	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	210	PRO	0	0.014	0.014	9.025	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	211	GLN	0	0.054	0.019	11.205	-0.118	-0.118	0.000	0.000	0.000	0.000
197	A	212	ILE	0	-0.051	-0.014	9.703	-0.107	-0.107	0.000	0.000	0.000	0.000
198	A	213	PHE	0	-0.029	-0.039	5.020	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.850	-0.914	10.709	0.267	0.267	0.000	0.000	0.000	0.000
200	A	215	LYS	1	0.839	0.915	14.430	-0.207	-0.207	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.026	-0.020	9.985	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	217	GLN	0	0.013	0.016	13.818	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.822	-0.902	15.125	0.036	0.036	0.000	0.000	0.000	0.000
204	A	219	MET	0	-0.046	-0.014	15.112	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.893	-0.937	15.672	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	221	GLU	-1	-0.888	-0.951	17.786	0.061	0.061	0.000	0.000	0.000	0.000
207	A	222	ARG	1	0.800	0.888	20.185	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	223	ARG	1	0.864	0.943	17.830	0.116	0.116	0.000	0.000	0.000	0.000
209	A	224	ALA	0	-0.033	-0.014	20.643	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	225	THR	0	0.021	-0.001	22.614	0.000	0.000	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.923	0.973	25.672	0.033	0.033	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.046	-0.029	23.680	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	228	GLY	0	0.015	0.008	26.746	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	229	ALA	0	0.023	0.006	28.429	0.002	0.002	0.000	0.000	0.000	0.000
215	A	230	GLY	0	0.020	0.009	30.173	0.000	0.000	0.000	0.000	0.000	0.000
216	A	231	TYR	0	-0.050	-0.008	26.542	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	232	GLY	0	0.036	0.031	31.949	0.001	0.001	0.000	0.000	0.000	0.000
218	A	233	LEU	0	0.032	-0.002	34.453	0.001	0.001	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.045	-0.014	34.508	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.047	-0.019	37.300	0.002	0.002	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.896	-0.958	37.129	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	237	ALA	0	0.010	0.010	40.426	0.002	0.002	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.825	-0.890	42.149	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	239	LEU	0	-0.023	-0.037	42.067	0.002	0.002	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.809	-0.862	43.371	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	241	VAL	0	0.004	0.009	46.791	0.001	0.001	0.000	0.000	0.000	0.000
227	A	242	VAL	0	-0.042	-0.002	47.523	0.000	0.000	0.000	0.000	0.000	0.000
228	A	243	PRO	0	-0.006	-0.012	50.030	0.000	0.000	0.000	0.000	0.000	0.000
229	A	244	ILE	0	0.044	0.024	52.966	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	ILE	0	0.032	0.017	49.923	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	ALA	0	0.009	0.010	54.101	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	LYS	1	0.907	0.963	56.066	0.014	0.014	0.000	0.000	0.000	0.000
233	A	248	CYS	0	-0.096	-0.035	56.577	0.000	0.000	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.001	-0.005	55.426	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.914	-0.967	59.272	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.039	0.025	61.949	0.000	0.000	0.000	0.000	0.000	0.000
237	A	252	MET	0	-0.038	-0.026	59.989	0.000	0.000	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.956	0.984	63.645	0.009	0.009	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.001	-0.002	65.301	0.000	0.000	0.000	0.000	0.000	0.000
240	A	255	ALA	0	0.043	0.033	67.286	0.000	0.000	0.000	0.000	0.000	0.000
241	A	256	ALA	0	-0.011	0.008	67.662	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.105	-0.060	68.461	0.000	0.000	0.000	0.000	0.000	0.000
243	A	258	ALA	0	-0.004	0.010	71.620	0.000	0.000	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.058	-0.022	72.469	0.000	0.000	0.000	0.000	0.000	0.000
245	A	260	ASP	-1	-0.828	-0.912	75.109	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	261	PRO	0	0.030	0.005	77.863	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.944	0.955	80.509	0.007	0.007	0.000	0.000	0.000	0.000
248	A	263	ASN	0	-0.008	-0.004	82.043	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	ASP	-1	-0.690	-0.839	79.396	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	265	SER	0	-0.046	-0.027	82.901	0.000	0.000	0.000	0.000	0.000	0.000
251	A	266	HIS	0	-0.053	-0.015	86.055	0.000	0.000	0.000	0.000	0.000	0.000
252	A	267	VAL	0	0.010	0.001	83.689	0.000	0.000	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.028	0.023	86.080	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	ILE	0	-0.050	-0.009	87.687	0.000	0.000	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.939	-0.997	89.630	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.054	-0.041	86.265	0.000	0.000	0.000	0.000	0.000	0.000
257	A	272	HIS	0	0.044	0.024	87.593	0.000	0.000	0.000	0.000	0.000	0.000
258	A	273	LYS	1	0.971	0.974	92.541	0.006	0.006	0.000	0.000	0.000	0.000
259	A	274	SER	0	-0.125	-0.042	95.501	0.000	0.000	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.061	0.027	96.744	0.000	0.000	0.000	0.000	0.000	0.000
261	A	276	PHE	0	-0.093	-0.025	93.313	0.000	0.000	0.000	0.000	0.000	0.000
262	A	277	ALA	0	0.026	0.018	99.265	0.000	0.000	0.000	0.000	0.000	0.000
263	A	278	ARG	1	0.930	0.958	101.088	0.006	0.006	0.000	0.000	0.000	0.000
264	A	279	PRO	0	-0.030	-0.010	105.019	0.000	0.000	0.000	0.000	0.000	0.000
265	A	280	GLY	0	0.027	0.010	108.050	0.000	0.000	0.000	0.000	0.000	0.000
266	A	281	ASP	-1	-0.922	-0.957	111.393	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	282	VAL	0	-0.051	-0.025	113.251	0.000	0.000	0.000	0.000	0.000	0.000
268	A	283	GLU	-1	-0.946	-0.975	115.572	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	284	PHE	0	-0.075	-0.036	119.175	0.000	0.000	0.000	0.000	0.000	0.000
270	A	285	GLU	-1	-0.920	-0.960	121.233	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	286	ASP	-1	-0.918	-0.946	123.661	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	287	PHE	0	-0.008	-0.007	123.132	0.000	0.000	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.105	-0.055	128.750	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)