FMO DATABASE

FMODB ID: 5JYMZ

Calculation Name: 2AFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AFR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EXP7

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2534561.100613
FMO2-HF: Nuclear repulsion	2451414.264141
FMO2-HF: Total energy	-83146.836472
FMO2-MP2: Total energy	-83390.990657

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-0.838	0.549	-0.017	-0.732	-0.638	0.001

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	8	THR	0	0.040	0.027	3.878	0.826	2.213	-0.017	-0.732	-0.638	0.001
4	A	9	ASN	0	0.053	0.018	6.868	0.047	0.047	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.032	0.032	9.254	0.044	0.044	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.053	0.024	8.729	0.057	0.057	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.937	0.952	5.391	0.252	0.252	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.014	0.005	8.946	0.106	0.106	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.020	0.017	12.400	0.048	0.048	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.829	-0.895	9.223	0.926	0.926	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.029	-0.021	10.774	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.962	0.998	13.780	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.008	-0.016	14.928	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.031	-0.025	11.511	0.020	0.020	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.020	-0.018	16.834	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.010	0.007	19.534	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.004	0.002	17.462	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.814	-0.907	19.263	0.331	0.331	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-1.005	-0.985	22.202	0.083	0.083	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.934	-0.978	24.557	0.096	0.096	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.022	-0.009	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.022	0.024	25.957	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.018	-0.010	27.521	0.017	0.017	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.016	0.009	23.988	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.021	0.010	28.394	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.042	-0.007	23.302	0.010	0.010	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.073	0.033	23.738	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	GLN	0	0.041	0.014	17.862	0.083	0.083	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.784	-0.878	16.872	0.708	0.708	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.822	-0.932	17.921	0.516	0.516	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.046	-0.038	20.066	0.015	0.015	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.847	-0.898	14.311	0.842	0.842	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.023	-0.009	15.419	0.081	0.081	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.013	-0.010	17.067	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.811	0.889	15.311	-0.532	-0.532	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.854	0.928	9.263	-1.143	-1.143	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.009	-0.004	15.242	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.016	0.007	18.185	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	44	HIS	0	0.029	0.006	11.819	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.071	-0.026	15.100	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.087	-0.065	16.374	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.006	0.020	19.808	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.806	-0.886	21.633	0.139	0.139	0.000	0.000	0.000	0.000
44	A	49	PHE	0	0.071	0.015	23.017	0.032	0.032	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.811	-0.872	25.155	0.161	0.161	0.000	0.000	0.000	0.000
46	A	51	TYR	0	0.011	-0.005	23.067	0.011	0.011	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.843	0.935	25.036	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.032	-0.019	25.930	0.005	0.005	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.048	-0.037	26.881	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.040	-0.039	22.515	0.005	0.005	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.856	0.937	25.954	-0.218	-0.218	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.007	-0.002	21.070	0.012	0.012	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.014	0.023	25.209	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.034	0.013	25.211	0.032	0.032	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.038	0.032	24.936	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.008	0.002	22.281	0.026	0.026	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.030	0.018	17.327	0.061	0.061	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.819	-0.899	19.058	0.513	0.513	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.018	-0.024	20.675	0.013	0.013	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.025	0.011	18.678	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.043	-0.014	14.449	0.093	0.093	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.007	-0.008	16.860	0.041	0.041	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.026	0.005	19.527	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.004	-0.018	13.113	0.017	0.017	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.841	0.914	12.747	-1.068	-1.068	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.898	0.960	16.555	-0.429	-0.429	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.063	0.033	17.153	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.092	-0.024	18.192	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.015	0.007	19.135	0.040	0.040	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.003	-0.013	15.772	0.026	0.026	0.000	0.000	0.000	0.000
71	A	76	VAL	0	0.014	0.012	19.950	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.018	-0.003	20.051	0.028	0.028	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.718	-0.851	22.775	0.200	0.200	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.008	-0.022	22.871	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.110	0.042	18.891	0.048	0.048	0.000	0.000	0.000	0.000
76	A	81	MET	0	-0.018	0.019	18.974	0.013	0.013	0.000	0.000	0.000	0.000
77	A	82	ILE	0	0.005	0.009	17.494	0.006	0.006	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.037	0.009	16.035	0.063	0.063	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.064	-0.044	14.894	0.014	0.014	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.013	0.023	12.572	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.064	-0.029	11.339	0.175	0.175	0.000	0.000	0.000	0.000
82	A	87	ASN	0	0.020	0.009	6.475	0.249	0.249	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.078	0.030	9.139	0.362	0.362	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.901	-0.947	6.326	0.345	0.345	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.859	0.917	5.227	-3.229	-3.229	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.021	0.017	7.572	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.960	0.971	11.123	-0.388	-0.388	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.061	-0.028	7.768	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	94	TYR	0	0.016	-0.010	11.176	0.036	0.036	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.012	0.010	14.331	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	96	CYS	0	-0.046	0.002	14.749	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.901	0.965	16.691	-0.317	-0.317	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.034	0.024	15.923	0.003	0.003	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.008	-0.003	19.006	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.048	-0.026	22.383	0.011	0.011	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.036	0.031	24.186	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	102	ILE	0	-0.023	-0.009	25.700	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.054	-0.049	27.486	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.772	-0.855	28.720	0.104	0.104	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.856	-0.942	31.224	0.043	0.043	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.843	-0.906	34.110	0.090	0.090	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.015	-0.005	31.586	0.001	0.001	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.041	-0.022	32.366	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.783	-0.885	35.805	0.042	0.042	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.001	0.007	37.203	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.015	0.002	36.541	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.795	0.874	38.685	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.875	0.933	40.987	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.807	0.880	38.905	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.058	-0.011	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.004	-0.010	38.862	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	THR	0	0.028	-0.010	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	118	ARG	1	1.003	0.993	31.431	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.003	0.006	30.604	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	ILE	0	0.003	0.012	31.574	0.012	0.012	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.765	-0.842	34.073	0.105	0.105	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.031	-0.005	27.907	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	ILE	0	0.015	0.009	27.924	0.010	0.010	0.000	0.000	0.000	0.000
119	A	124	GLN	0	0.027	-0.007	30.935	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.779	0.878	31.215	-0.110	-0.110	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.028	0.015	28.033	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	ASN	0	0.003	-0.005	29.912	0.017	0.017	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.054	-0.028	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.028	-0.025	29.230	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	130	ASN	0	-0.022	-0.015	30.419	0.010	0.010	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.037	-0.012	25.453	0.017	0.017	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.021	0.005	25.930	0.028	0.028	0.000	0.000	0.000	0.000
128	A	133	ASN	0	0.014	0.021	27.528	0.009	0.009	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.878	-0.932	25.122	0.317	0.317	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.072	-0.034	22.882	0.042	0.042	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.002	-0.002	17.411	0.011	0.011	0.000	0.000	0.000	0.000
132	A	137	ILE	0	0.009	0.006	21.417	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.021	-0.019	19.059	0.021	0.021	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.017	-0.016	22.271	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.044	0.016	22.627	0.008	0.008	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.112	-0.061	23.647	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.088	0.033	26.683	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.007	-0.012	29.935	0.009	0.009	0.000	0.000	0.000	0.000
139	A	144	THR	0	0.015	-0.004	32.133	0.005	0.005	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.021	0.026	29.434	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.001	0.001	28.214	0.008	0.008	0.000	0.000	0.000	0.000
142	A	147	LEU	0	0.011	0.004	30.944	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.802	-0.877	33.542	0.129	0.129	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.007	-0.004	28.994	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.822	-0.902	32.378	0.143	0.143	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.781	0.874	34.742	-0.134	-0.134	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.024	-0.019	33.065	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.040	-0.016	31.022	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.793	0.879	35.265	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	155	GLN	0	-0.041	-0.018	38.858	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.811	-0.905	37.231	0.125	0.125	0.000	0.000	0.000	0.000
152	A	157	GLY	0	-0.005	0.022	37.013	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.064	-0.023	30.598	0.010	0.010	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.880	0.911	28.085	-0.280	-0.280	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.016	0.011	25.698	0.009	0.009	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.011	-0.010	22.824	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.057	-0.025	19.450	0.017	0.017	0.000	0.000	0.000	0.000
158	A	163	ILE	0	0.010	0.009	23.495	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	164	VAL	0	0.005	0.005	19.128	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.053	0.018	22.544	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.014	-0.013	21.715	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.002	0.014	25.116	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.016	-0.001	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.002	-0.004	28.699	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	170	PHE	0	-0.029	-0.052	32.178	0.004	0.004	0.000	0.000	0.000	0.000
166	A	171	VAL	0	0.005	0.022	35.778	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	172	SER	0	0.036	0.011	35.810	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.004	0.016	31.164	0.007	0.007	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.823	0.911	32.527	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.784	-0.896	34.273	0.128	0.128	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.009	-0.019	32.183	0.008	0.008	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.832	0.930	28.549	-0.187	-0.187	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.827	-0.910	31.783	0.134	0.134	0.000	0.000	0.000	0.000
174	A	179	SER	0	-0.069	-0.035	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.046	0.019	29.673	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.006	0.003	31.037	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.875	0.933	34.218	-0.137	-0.137	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.002	0.013	34.301	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.797	-0.875	32.340	0.225	0.225	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.037	-0.014	35.700	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.057	-0.041	38.687	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	187	ASN	0	-0.062	-0.032	38.131	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	VAL	0	-0.011	0.008	38.407	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.011	-0.011	33.854	0.006	0.006	0.000	0.000	0.000	0.000
185	A	190	SER	0	0.014	0.009	31.743	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.025	-0.007	28.215	0.016	0.016	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.026	0.028	24.767	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	193	TYR	0	-0.038	-0.057	25.095	0.015	0.015	0.000	0.000	0.000	0.000
189	A	194	ILE	0	0.012	-0.002	19.433	0.017	0.017	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.021	0.007	23.615	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	196	THR	0	0.019	0.000	23.625	0.013	0.013	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.017	0.003	26.778	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.050	0.024	30.318	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.943	0.953	31.665	-0.088	-0.088	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.825	0.888	27.005	-0.149	-0.149	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.061	0.028	24.658	0.010	0.010	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.006	0.001	22.808	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	203	SER	0	0.013	-0.018	19.798	0.037	0.037	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.045	0.009	16.341	0.053	0.053	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.026	0.034	16.647	0.067	0.067	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.033	0.009	17.947	0.067	0.067	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.011	0.000	12.927	0.087	0.087	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.007	0.003	13.318	0.190	0.190	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.003	-0.001	13.903	0.155	0.155	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.009	0.003	13.790	0.101	0.101	0.000	0.000	0.000	0.000
206	A	211	HIS	0	-0.007	-0.019	9.301	0.618	0.618	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.013	0.013	9.777	0.430	0.430	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.025	0.011	11.972	0.106	0.106	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.002	-0.007	8.598	0.027	0.027	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.027	-0.006	6.724	0.468	0.468	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.004	-0.002	8.693	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.023	0.023	10.988	-0.153	-0.153	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.051	-0.021	6.578	-0.268	-0.268	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.861	0.923	9.682	-1.052	-1.052	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.733	0.817	11.367	-0.807	-0.807	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.068	-0.016	12.375	-0.173	-0.173	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)