FMO DATABASE

FMODB ID: 3QZ5L

Calculation Name: 2QLZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4J2

Base Structure: X-ray

Registration Date: 2023-03-14

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2558642.745166
FMO2-HF: Nuclear repulsion	2467237.18708
FMO2-HF: Total energy	-91405.558086
FMO2-MP2: Total energy	-91670.781085

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-11.1	-9.927	-0.011	-0.488	-0.674	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.972 / q_NPA : -0.992

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	4	ASP	-1	-0.813	-0.904	3.864	22.583	23.765	-0.010	-0.485	-0.688	0.002
4	A	5	LEU	0	0.015	-0.018	6.233	-2.773	-2.773	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.008	0.034	8.615	-2.098	-2.098	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.018	0.013	9.908	-2.684	-2.684	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.071	-0.034	9.415	-1.940	-1.940	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.022	-0.006	12.132	-1.651	-1.651	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.004	0.017	14.147	-1.374	-1.374	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.024	-0.020	16.173	-0.916	-0.916	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.978	0.979	18.610	-10.874	-10.874	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.035	0.017	21.006	-0.238	-0.238	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.894	0.954	14.450	-17.983	-17.983	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.947	0.966	17.652	-13.851	-13.851	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.811	-0.891	18.963	11.519	11.519	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.019	-0.012	19.075	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.021	0.003	14.194	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.018	-0.005	18.325	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	20	HIS	1	0.811	0.902	21.208	-11.889	-11.889	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.034	-0.025	17.187	-0.211	-0.211	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.008	0.005	18.349	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	CYS	0	-0.093	-0.032	20.633	-0.643	-0.643	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.015	-0.001	20.622	-0.397	-0.397	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.865	-0.944	24.198	11.330	11.330	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.020	0.025	25.626	-0.417	-0.417	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.046	0.024	28.809	0.114	0.114	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.047	-0.032	27.969	0.033	0.033	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.006	-0.018	21.819	0.115	0.115	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.032	-0.022	23.924	0.476	0.476	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.004	-0.001	26.438	-0.306	-0.306	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.023	0.001	29.007	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.845	0.920	31.633	-8.918	-8.918	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.073	-0.031	26.569	0.078	0.078	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.033	0.027	29.950	0.031	0.031	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.010	-0.014	24.517	0.162	0.162	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.042	0.023	26.827	0.030	0.030	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.046	0.008	26.038	0.400	0.400	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.011	0.002	24.515	0.606	0.606	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.044	0.002	22.345	0.497	0.497	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.026	0.029	20.981	0.695	0.695	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.021	0.007	20.035	0.692	0.692	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.932	0.978	15.343	-16.706	-16.706	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.024	-0.003	16.464	1.759	1.759	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.028	0.016	15.201	1.046	1.046	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.962	0.988	14.421	-17.078	-17.078	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.083	-0.042	11.483	1.198	1.198	0.000	0.000	0.000	0.000
47	A	49	MET	0	0.047	0.024	10.353	1.573	1.573	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.858	-0.908	10.189	20.960	20.960	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.881	0.931	8.840	-20.079	-20.079	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.871	-0.928	5.823	36.292	36.292	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.033	0.029	5.184	4.131	4.122	-0.001	-0.003	0.014	0.000
52	A	54	VAL	0	-0.019	-0.008	7.020	-0.314	-0.314	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.069	-0.034	9.315	-2.213	-2.213	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.039	0.028	11.517	2.689	2.689	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.115	-0.077	13.862	-1.716	-1.716	0.000	0.000	0.000	0.000
56	A	58	TYR	0	0.015	0.000	16.394	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.925	-0.973	20.353	13.013	13.013	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.915	0.966	23.556	-10.495	-10.495	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.794	-0.917	27.186	9.958	9.958	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.913	-0.946	30.407	8.664	8.664	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.749	0.853	33.703	-9.040	-9.040	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.046	0.023	27.189	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.024	0.017	30.962	-0.303	-0.303	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.059	0.035	32.279	-0.286	-0.286	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.035	-0.014	31.557	0.329	0.329	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.028	0.000	26.395	0.117	0.117	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.930	0.965	27.203	-9.686	-9.686	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.990	1.002	18.489	-15.159	-15.159	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.037	-0.013	21.705	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.027	-0.012	16.544	0.641	0.641	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.931	0.969	16.675	-15.482	-15.482	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.019	0.009	12.848	0.941	0.941	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.004	-0.008	9.425	-1.527	-1.527	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.027	0.000	7.159	1.425	1.425	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.024	0.005	10.404	-1.929	-1.929	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.925	0.967	5.033	-34.206	-34.206	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.036	0.030	10.987	-0.802	-0.802	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.017	-0.024	6.202	2.457	2.457	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.021	0.035	11.581	-1.111	-1.111	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.009	-0.022	12.404	1.148	1.148	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.019	-0.001	14.470	-0.816	-0.816	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.009	0.000	17.117	0.565	0.565	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.005	0.009	19.442	-0.374	-0.374	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.002	-0.019	22.438	0.368	0.368	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.888	-0.933	24.385	10.171	10.171	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.044	-0.017	19.618	0.405	0.405	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.005	-0.015	12.518	0.091	0.091	0.000	0.000	0.000	0.000
88	A	90	TRP	0	0.011	0.015	13.389	0.936	0.936	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.035	0.003	7.255	0.122	0.122	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.954	0.977	9.516	-19.361	-19.361	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.015	0.001	7.119	-0.482	-0.482	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.067	-0.041	8.169	0.292	0.292	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.886	-0.948	8.565	29.011	29.011	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.038	-0.022	11.040	-1.464	-1.464	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.018	-0.024	14.187	0.979	0.979	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.938	-0.958	16.887	12.729	12.729	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.044	-0.024	20.098	0.061	0.061	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.920	-0.949	21.650	12.268	12.268	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.066	-0.043	24.032	0.026	0.026	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.954	0.968	22.780	-11.907	-11.907	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.910	-0.939	27.028	9.527	9.527	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.049	-0.030	22.812	0.186	0.186	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.872	-0.920	27.635	8.587	8.587	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.048	-0.033	24.805	0.235	0.235	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.006	-0.010	28.372	-0.191	-0.191	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.012	-0.019	26.970	0.156	0.156	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.025	0.002	31.007	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.010	-0.005	34.373	0.025	0.025	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.087	-0.044	28.552	0.030	0.030	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.856	-0.932	32.938	7.706	7.706	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.043	-0.030	33.998	0.154	0.154	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-1.034	-1.015	35.686	7.303	7.303	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.052	0.069	33.660	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.008	-0.010	36.907	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.044	-0.029	37.526	0.067	0.067	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.087	0.026	30.945	0.128	0.128	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.940	0.967	32.671	-7.842	-7.842	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.851	-0.919	33.070	7.888	7.888	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.083	0.057	31.286	0.284	0.284	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.030	-0.014	27.695	0.336	0.336	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.087	-0.059	28.417	0.287	0.287	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.852	-0.948	29.567	8.911	8.911	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.039	-0.012	21.757	0.222	0.222	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.020	-0.016	24.481	0.409	0.409	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.933	0.975	25.461	-8.519	-8.519	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.063	0.027	25.582	0.181	0.181	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.017	-0.018	21.001	0.221	0.221	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.835	0.918	21.555	-11.687	-11.687	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.778	-0.885	23.685	10.336	10.336	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.000	0.004	18.119	0.213	0.213	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.890	-0.943	18.260	13.848	13.848	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.829	0.908	19.714	-9.965	-9.965	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.018	0.021	20.173	0.071	0.071	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.035	-0.022	14.660	0.373	0.373	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.872	-0.930	17.027	15.352	15.352	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.036	0.042	18.792	0.066	0.066	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.029	-0.039	14.910	0.074	0.074	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.928	0.964	14.378	-16.953	-16.953	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.013	-0.017	17.007	0.152	0.152	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.006	-0.003	20.443	-0.196	-0.196	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.802	-0.882	17.161	13.567	13.567	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.041	-0.016	17.945	0.410	0.410	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.023	-0.006	19.232	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.882	0.912	21.255	-12.488	-12.488	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.006	0.009	17.942	-0.423	-0.423	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.013	-0.014	20.890	-0.242	-0.242	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.048	-0.019	23.067	-0.332	-0.332	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.059	0.041	23.212	-0.498	-0.498	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.898	0.956	22.898	-12.206	-12.206	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.962	0.975	24.839	-11.129	-11.129	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.036	0.027	28.303	-0.320	-0.320	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.869	0.934	22.860	-12.680	-12.680	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.945	-0.972	26.951	10.761	10.761	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.008	-0.015	30.253	-0.256	-0.256	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.034	0.000	32.388	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.034	-0.009	30.402	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.886	0.935	31.956	-9.590	-9.590	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.961	-0.962	36.158	7.904	7.904	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.040	-0.014	37.140	-0.209	-0.209	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.001	0.008	36.007	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.867	-0.931	36.171	8.145	8.145	0.000	0.000	0.000	0.000
162	A	164	MET	0	0.021	-0.011	31.230	0.340	0.340	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.040	-0.017	32.284	-0.233	-0.233	0.000	0.000	0.000	0.000
164	A	166	GLN	0	0.067	0.036	33.783	0.128	0.128	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.021	0.012	28.889	0.122	0.122	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.030	-0.018	29.196	0.256	0.256	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.008	0.013	29.687	0.229	0.229	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.036	0.024	31.246	0.085	0.085	0.000	0.000	0.000	0.000
169	A	171	HIS	0	0.002	-0.017	23.000	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.047	-0.039	26.459	0.415	0.415	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.030	-0.034	27.771	0.127	0.127	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.001	0.014	27.668	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.093	-0.035	22.285	0.238	0.238	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.052	-0.010	24.789	0.418	0.418	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.031	0.020	27.117	-0.189	-0.189	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.949	0.970	30.438	-8.680	-8.680	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.028	0.011	31.054	0.320	0.320	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.005	0.029	33.122	-0.279	-0.279	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.030	0.000	35.254	0.161	0.161	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.873	-0.925	36.352	8.217	8.217	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.945	-0.990	31.472	9.195	9.195	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.007	-0.009	31.618	0.288	0.288	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.065	-0.040	33.205	0.131	0.131	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.791	-0.908	30.918	9.671	9.671	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.905	0.969	24.351	-11.008	-11.008	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.026	-0.020	29.569	0.332	0.332	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.072	-0.025	30.076	-0.126	-0.126	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.004	0.013	33.901	-0.166	-0.166	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.984	0.996	37.177	-6.991	-6.991	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.827	-0.941	39.530	7.493	7.493	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.778	0.879	41.005	-6.666	-6.666	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.827	-0.925	40.433	7.483	7.483	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.001	0.007	36.879	0.041	0.041	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.867	0.907	39.395	-6.993	-6.993	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.864	-0.898	42.270	6.646	6.646	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.928	0.963	38.247	-7.787	-7.787	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.010	0.005	37.785	0.056	0.056	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.059	-0.024	40.215	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.904	-0.959	42.061	7.115	7.115	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.017	-0.004	34.928	0.017	0.017	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.005	-0.009	40.233	0.028	0.028	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.887	0.966	42.200	-6.662	-6.662	0.000	0.000	0.000	0.000
203	A	205	PHE	0	-0.021	-0.024	39.639	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.001	0.006	35.980	0.168	0.168	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.030	0.025	38.413	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.014	0.024	37.155	0.184	0.184	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.947	0.984	39.472	-7.094	-7.094	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.005	-0.004	39.892	0.189	0.189	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.016	-0.016	39.229	-0.190	-0.190	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.011	-0.019	41.323	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.831	-0.886	44.086	6.408	6.408	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.018	-0.025	39.563	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.019	0.000	36.262	0.273	0.273	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.008	0.001	35.992	-0.200	-0.200	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.003	-0.027	34.884	0.240	0.240	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.036	0.020	32.253	-0.174	-0.174	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.937	-0.986	36.280	7.048	7.048	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.886	-0.964	33.886	8.407	8.407	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.868	-0.925	37.953	7.107	7.107	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.057	-0.016	41.415	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.037	-0.022	35.810	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.039	-0.016	35.224	0.072	0.072	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.822	0.927	39.120	-7.365	-7.365	0.000	0.000	0.000	0.000

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