FMO DATABASE

FMODB ID: 89Q7Y

Calculation Name: 2QNI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QNI

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKF0

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2189994.63893
FMO2-HF: Nuclear repulsion	2113726.253638
FMO2-HF: Total energy	-76268.385292
FMO2-MP2: Total energy	-76492.04663

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:21:GLY)

Summations of interaction energy for fragment #1(A:21: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.
-11.568	-8.428	7.16	-5.066	-5.229	-0.042

Interaction energy analysis for fragmet #1(A:21:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / 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	23	HIS	0	-0.049	-0.027	3.172	-0.604	1.084	0.009	-0.907	-0.789	0.001
4	A	24	ALA	0	0.020	0.022	3.943	-0.416	-0.226	0.003	-0.073	-0.120	0.000
5	A	25	LEU	0	-0.033	-0.015	6.521	0.286	0.286	0.000	0.000	0.000	0.000
6	A	26	TYR	0	0.004	0.010	9.396	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	27	ILE	0	-0.002	-0.010	11.770	0.068	0.068	0.000	0.000	0.000	0.000
8	A	28	THR	0	-0.028	-0.037	15.207	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	29	HIS	0	-0.004	-0.004	18.971	0.012	0.012	0.000	0.000	0.000	0.000
10	A	30	PRO	0	-0.024	0.009	20.779	0.009	0.009	0.000	0.000	0.000	0.000
11	A	31	GLN	0	0.045	0.015	23.397	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.025	0.019	27.114	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.919	0.954	28.988	0.021	0.021	0.000	0.000	0.000	0.000
14	A	34	ILE	0	-0.016	0.005	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	35	ASP	-1	-0.832	-0.928	34.942	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	36	PRO	0	-0.061	-0.025	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.037	-0.023	40.014	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.030	-0.008	34.101	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	39	PRO	0	0.039	0.022	34.864	0.002	0.002	0.000	0.000	0.000	0.000
20	A	40	VAL	0	0.057	0.019	33.207	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	41	PRO	0	-0.047	-0.030	30.717	0.001	0.001	0.000	0.000	0.000	0.000
22	A	42	GLU	-1	-0.964	-0.983	29.348	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	43	TRP	0	-0.057	-0.021	30.536	0.004	0.004	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.075	0.038	27.504	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	45	LEU	0	-0.052	-0.030	22.479	0.006	0.006	0.000	0.000	0.000	0.000
26	A	46	SER	0	-0.055	-0.031	27.170	0.002	0.002	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.926	-0.966	28.260	0.020	0.020	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.889	0.924	26.492	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	49	GLY	0	0.037	0.014	25.291	0.008	0.008	0.000	0.000	0.000	0.000
30	A	50	ALA	0	0.026	-0.003	23.790	0.005	0.005	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.885	-0.919	23.648	0.060	0.060	0.000	0.000	0.000	0.000
32	A	52	ARG	1	0.762	0.865	21.992	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	53	ALA	0	0.021	0.009	19.396	0.018	0.018	0.000	0.000	0.000	0.000
34	A	54	ARG	1	0.986	0.986	18.908	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.973	-0.976	20.106	0.113	0.113	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.036	0.009	16.035	0.026	0.026	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.077	-0.045	15.570	0.039	0.039	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.934	0.972	15.852	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	59	LEU	0	-0.024	0.005	14.783	0.030	0.030	0.000	0.000	0.000	0.000
40	A	60	PRO	0	-0.050	-0.044	12.662	0.002	0.002	0.000	0.000	0.000	0.000
41	A	61	TRP	0	-0.001	0.002	9.181	0.066	0.066	0.000	0.000	0.000	0.000
42	A	62	ALA	0	0.047	0.039	8.948	0.034	0.034	0.000	0.000	0.000	0.000
43	A	63	LYS	1	0.893	0.938	11.254	-0.349	-0.349	0.000	0.000	0.000	0.000
44	A	64	ALA	0	-0.036	-0.009	7.013	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.047	-0.011	6.572	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	66	ARG	1	0.938	0.963	6.033	0.411	0.411	0.000	0.000	0.000	0.000
47	A	67	ARG	1	0.892	0.961	7.389	0.771	0.771	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.012	0.010	8.605	0.009	0.009	0.000	0.000	0.000	0.000
49	A	69	VAL	0	-0.001	-0.002	10.483	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	70	SER	0	0.017	-0.001	13.174	0.046	0.046	0.000	0.000	0.000	0.000
51	A	71	SER	0	0.014	0.003	16.687	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	72	ALA	0	0.029	0.001	19.868	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.836	-0.918	22.745	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	74	THR	0	0.059	0.028	23.494	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.962	0.988	24.376	0.064	0.064	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.031	0.007	19.858	0.012	0.012	0.000	0.000	0.000	0.000
57	A	77	ILE	0	0.043	0.015	19.711	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	78	GLU	-1	-0.883	-0.943	20.355	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	79	THR	0	-0.011	-0.025	17.774	0.019	0.019	0.000	0.000	0.000	0.000
60	A	80	ALA	0	0.001	-0.003	16.130	0.016	0.016	0.000	0.000	0.000	0.000
61	A	81	HIS	0	0.020	-0.004	16.595	0.000	0.000	0.000	0.000	0.000	0.000
62	A	82	MET	0	-0.045	-0.019	18.955	0.016	0.016	0.000	0.000	0.000	0.000
63	A	83	LEU	0	-0.024	-0.023	14.391	0.028	0.028	0.000	0.000	0.000	0.000
64	A	84	ALA	0	-0.026	-0.006	14.694	0.033	0.033	0.000	0.000	0.000	0.000
65	A	85	GLU	-1	-0.947	-0.962	15.648	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	86	THR	0	-0.071	-0.028	15.914	0.011	0.011	0.000	0.000	0.000	0.000
67	A	87	SER	0	0.004	-0.002	11.941	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	88	GLY	0	0.000	0.012	14.021	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.077	-0.035	10.684	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	90	ALA	0	-0.014	-0.002	11.543	0.027	0.027	0.000	0.000	0.000	0.000
71	A	91	ILE	0	0.028	0.008	12.349	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	92	GLU	-1	-0.904	-0.951	13.261	-0.607	-0.607	0.000	0.000	0.000	0.000
73	A	93	ILE	0	-0.009	0.002	15.509	0.007	0.007	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.021	-0.020	15.780	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	95	GLU	-1	-0.882	-0.956	18.947	-0.145	-0.145	0.000	0.000	0.000	0.000
76	A	96	ALA	0	0.022	0.007	20.466	0.014	0.014	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.070	-0.023	15.116	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	98	HIS	0	-0.010	-0.001	20.079	0.008	0.008	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.777	-0.881	23.538	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	100	ASN	0	-0.023	-0.017	25.114	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.884	-0.930	27.483	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.971	0.960	28.529	0.056	0.056	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.016	-0.006	33.486	0.007	0.007	0.000	0.000	0.000	0.000
84	A	104	ALA	0	-0.001	0.001	35.565	0.004	0.004	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.019	0.002	36.990	0.004	0.004	0.000	0.000	0.000	0.000
86	A	106	GLY	0	-0.002	0.019	39.226	0.003	0.003	0.000	0.000	0.000	0.000
87	A	107	PHE	0	-0.041	-0.037	39.162	0.000	0.000	0.000	0.000	0.000	0.000
88	A	108	LEU	0	0.024	0.009	37.486	0.001	0.001	0.000	0.000	0.000	0.000
89	A	109	PRO	0	-0.009	0.013	39.063	0.001	0.001	0.000	0.000	0.000	0.000
90	A	110	PRO	0	0.054	0.009	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	111	PRO	0	-0.002	0.007	38.036	0.000	0.000	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.880	-0.961	39.867	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.023	0.001	31.161	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.834	-0.918	33.682	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.955	0.982	35.438	0.005	0.005	0.000	0.000	0.000	0.000
96	A	116	ALA	0	0.005	0.014	36.714	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	117	ALA	0	-0.024	-0.009	31.578	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.847	-0.918	32.521	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	119	TRP	0	-0.064	-0.034	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	120	PHE	0	-0.042	-0.029	27.846	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	121	PHE	0	0.009	-0.006	25.910	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	122	ALA	0	-0.014	0.003	31.048	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	123	HIS	1	0.821	0.920	34.088	0.028	0.028	0.000	0.000	0.000	0.000
104	A	124	PRO	0	0.111	0.059	30.295	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.935	-0.972	32.127	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.956	-0.976	34.296	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.029	-0.028	35.187	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	PHE	0	0.024	0.002	35.907	0.005	0.005	0.000	0.000	0.000	0.000
109	A	129	GLN	0	-0.027	-0.017	37.370	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	130	GLY	0	0.029	0.016	38.360	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	TRP	0	-0.087	-0.037	33.481	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	132	GLU	-1	-0.713	-0.826	27.626	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	133	ARG	1	0.772	0.858	31.873	0.084	0.084	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.048	0.031	28.502	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.009	-0.010	27.308	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.813	-0.887	27.218	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	137	ALA	0	0.016	0.014	25.728	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	138	GLN	0	-0.012	-0.013	22.534	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.017	-0.006	22.182	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	140	ARG	1	0.796	0.871	22.286	0.122	0.122	0.000	0.000	0.000	0.000
121	A	141	ILE	0	-0.026	-0.011	18.067	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	142	VAL	0	0.001	0.003	17.871	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.958	-0.979	17.380	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	144	ALA	0	-0.025	-0.010	17.812	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	145	VAL	0	-0.004	-0.010	12.275	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.892	0.921	12.950	0.285	0.285	0.000	0.000	0.000	0.000
127	A	147	ALA	0	-0.026	-0.002	14.008	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.044	-0.029	10.285	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.031	-0.030	7.795	-0.213	-0.213	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.829	-0.886	9.986	-0.771	-0.771	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.791	0.907	12.332	0.590	0.590	0.000	0.000	0.000	0.000
132	A	152	HIS	0	-0.038	0.000	3.178	1.121	1.295	0.010	-0.072	-0.112	0.000
133	A	153	ASP	-1	-0.790	-0.870	6.853	-1.979	-1.979	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.064	0.010	4.317	-0.785	-0.471	-0.001	-0.104	-0.208	0.000
135	A	155	ARG	1	0.794	0.874	2.072	-5.361	-6.317	5.317	-2.501	-1.859	-0.034
136	A	156	GLN	0	-0.068	-0.035	3.192	-0.720	0.508	0.141	-0.548	-0.820	-0.004
137	A	157	PRO	0	-0.004	-0.003	2.526	-1.747	-0.705	1.632	-1.410	-1.263	-0.005
138	A	158	ILE	0	0.024	0.023	3.277	0.137	-0.502	0.050	0.583	0.006	0.000
139	A	159	ALA	0	-0.003	-0.005	5.909	0.255	0.255	0.000	0.000	0.000	0.000
140	A	160	PHE	0	0.020	0.006	9.223	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	161	VAL	0	-0.011	-0.012	12.486	0.077	0.077	0.000	0.000	0.000	0.000
142	A	162	GLY	0	0.044	0.004	15.661	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	163	HIS	0	-0.020	0.018	18.875	0.017	0.017	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.053	0.012	20.609	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.060	0.041	22.436	0.004	0.004	0.000	0.000	0.000	0.000
146	A	166	VAL	0	0.004	-0.015	20.798	0.003	0.003	0.000	0.000	0.000	0.000
147	A	167	GLY	0	-0.011	-0.008	18.510	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.105	-0.019	19.047	0.003	0.003	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.027	-0.004	21.584	0.003	0.003	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.009	0.003	14.362	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.826	0.906	17.283	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	172	CYS	0	-0.043	0.008	18.417	0.010	0.010	0.000	0.000	0.000	0.000
153	A	173	HIS	0	0.028	0.016	17.391	0.022	0.022	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.037	-0.021	13.674	0.000	0.000	0.000	0.000	0.000	0.000
155	A	175	GLU	-1	-0.848	-0.876	17.269	0.074	0.074	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.010	0.013	19.497	0.016	0.016	0.000	0.000	0.000	0.000
157	A	177	ARG	0	-0.063	-0.057	21.672	0.004	0.004	0.000	0.000	0.000	0.000
158	A	178	GLY	0	-0.017	-0.014	24.669	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	179	ILE	0	-0.006	-0.022	25.862	0.004	0.004	0.000	0.000	0.000	0.000
160	A	180	SER	-1	-0.779	-0.889	26.508	0.003	0.003	0.000	0.000	0.000	0.000
161	A	181	ARG	1	0.866	0.904	26.528	0.005	0.005	0.000	0.000	0.000	0.000
162	A	182	SER	0	0.016	0.021	26.745	0.009	0.009	0.000	0.000	0.000	0.000
163	A	183	LYN	0	0.081	0.111	22.333	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	ASP	-1	-0.972	-1.104	21.285	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	185	GLN	0	0.128	0.122	21.417	0.008	0.008	0.000	0.000	0.000	0.000
166	A	186	PRO	0	-0.027	-0.012	22.358	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	187	ALA	0	0.014	-0.001	25.104	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	188	GLY	0	-0.029	-0.018	26.782	0.008	0.008	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.021	0.025	23.127	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	190	GLY	0	0.022	0.003	19.796	0.014	0.014	0.000	0.000	0.000	0.000
171	A	191	ASN	0	-0.047	-0.029	18.903	0.043	0.043	0.000	0.000	0.000	0.000
172	A	192	LEU	0	-0.006	-0.005	12.481	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	193	PHE	0	0.052	0.020	13.618	0.029	0.029	0.000	0.000	0.000	0.000
174	A	194	ARG	1	0.939	0.962	6.941	-1.293	-1.293	0.000	0.000	0.000	0.000
175	A	195	PHE	0	0.015	0.004	9.312	0.006	0.006	0.000	0.000	0.000	0.000
176	A	196	SER	0	0.012	0.014	8.232	-0.112	-0.112	0.000	0.000	0.000	0.000
177	A	197	ILE	0	0.033	0.007	4.648	-0.191	-0.092	-0.001	-0.034	-0.064	0.000
178	A	198	ALA	0	-0.030	-0.031	8.495	0.039	0.039	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.903	-0.953	10.466	0.021	0.021	0.000	0.000	0.000	0.000
180	A	200	PHE	0	-0.024	0.000	11.948	0.003	0.003	0.000	0.000	0.000	0.000
181	A	201	SER	0	-0.033	-0.007	12.377	0.013	0.013	0.000	0.000	0.000	0.000
182	A	202	LEU	0	-0.046	-0.043	14.891	0.037	0.037	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.045	-0.011	17.364	0.022	0.022	0.000	0.000	0.000	0.000
184	A	204	ALA	0	-0.009	0.009	17.570	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.046	0.031	14.726	0.023	0.023	0.000	0.000	0.000	0.000
186	A	206	SER	0	-0.058	-0.063	16.808	0.034	0.034	0.000	0.000	0.000	0.000
187	A	207	PRO	0	-0.051	-0.003	18.208	0.002	0.002	0.000	0.000	0.000	0.000
188	A	208	THR	0	-0.053	-0.038	13.844	0.037	0.037	0.000	0.000	0.000	0.000
189	A	209	CYS	0	-0.086	-0.020	14.417	0.017	0.017	0.000	0.000	0.000	0.000
190	A	210	ASP	-1	-0.857	-0.932	16.182	0.115	0.115	0.000	0.000	0.000	0.000
191	A	211	TRP	0	-0.123	-0.080	17.437	0.028	0.028	0.000	0.000	0.000	0.000
192	A	212	THR	0	-0.040	-0.016	16.286	0.010	0.010	0.000	0.000	0.000	0.000
193	A	213	ALA	0	0.046	0.036	17.953	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	214	MET	0	-0.001	-0.006	15.916	0.026	0.026	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.792	-0.902	16.638	0.150	0.150	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.066	-0.023	19.094	0.007	0.007	0.000	0.000	0.000	0.000
197	A	217	TRP	0	0.020	0.019	9.443	0.073	0.073	0.000	0.000	0.000	0.000
198	A	218	GLN	0	0.005	-0.015	15.279	0.013	0.013	0.000	0.000	0.000	0.000
199	A	219	GLY	0	-0.045	-0.010	10.016	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:21:GLY)