FMO DATABASE

FMODB ID: N9VRQ

Calculation Name: 5F9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F9Q

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1975024.320902
FMO2-HF: Nuclear repulsion	1900531.228219
FMO2-HF: Total energy	-74493.092683
FMO2-MP2: Total energy	-74708.385933

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:16:ASN)

Summations of interaction energy for fragment #1(A:16:ASN)

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.
-30.119	-18.853	6.094	-5.768	-11.592	-0.03

Interaction energy analysis for fragmet #1(A:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.014

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	18	ILE	0	0.007	0.008	3.874	-0.598	1.401	-0.025	-1.058	-0.917	0.001
4	A	19	GLU	-1	-0.906	-0.948	7.078	-0.185	-0.185	0.000	0.000	0.000	0.000
5	A	20	LEU	0	-0.032	-0.010	10.647	0.021	0.021	0.000	0.000	0.000	0.000
6	A	21	PHE	0	-0.010	-0.013	12.700	0.046	0.046	0.000	0.000	0.000	0.000
7	A	22	TYR	0	-0.012	-0.025	16.780	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	23	MET	0	-0.053	-0.022	18.117	0.044	0.044	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.032	0.020	22.734	0.000	0.000	0.000	0.000	0.000	0.000
10	A	25	SER	0	0.055	0.031	25.806	0.014	0.014	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.861	-0.946	27.692	0.009	0.009	0.000	0.000	0.000	0.000
12	A	27	GLU	-1	-0.894	-0.916	29.621	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.749	-0.863	25.916	-0.131	-0.131	0.000	0.000	0.000	0.000
14	A	29	LEU	0	-0.025	-0.020	29.433	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	30	THR	0	-0.090	-0.071	31.707	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	31	ALA	0	-0.023	0.005	32.189	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	32	ASN	0	-0.016	-0.015	29.961	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	33	PRO	0	0.044	0.011	32.588	0.000	0.000	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.096	-0.053	34.775	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	35	ALA	0	0.032	0.024	31.811	0.000	0.000	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.012	0.016	30.069	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	37	GLN	0	-0.040	-0.002	25.759	0.004	0.004	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.873	-0.922	24.772	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.008	-0.037	20.511	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.089	-0.036	22.381	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	41	PHE	0	-0.005	0.002	17.057	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	42	THR	0	0.097	0.034	20.829	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.835	-0.932	20.810	-0.360	-0.360	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.942	-0.943	20.995	-0.414	-0.414	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.733	-0.824	18.663	-0.443	-0.443	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.056	-0.024	16.320	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	47	ASN	0	-0.075	-0.059	16.076	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.027	0.022	17.313	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.016	-0.010	12.928	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	50	LYS	1	0.813	0.895	11.661	1.462	1.462	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.026	-0.007	13.847	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	52	VAL	0	-0.041	-0.004	11.573	0.082	0.082	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.866	-0.940	11.795	-1.820	-1.820	0.000	0.000	0.000	0.000
39	A	54	GLY	0	0.005	0.011	8.270	-0.095	-0.095	0.000	0.000	0.000	0.000
40	A	55	VAL	0	-0.048	-0.019	6.693	-1.523	-1.523	0.000	0.000	0.000	0.000
41	A	56	LYS	1	0.821	0.922	5.827	3.343	3.343	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.102	-0.068	7.583	0.891	0.891	0.000	0.000	0.000	0.000
43	A	58	VAL	0	0.069	0.052	8.779	-0.268	-0.268	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.048	-0.021	8.668	0.184	0.184	0.000	0.000	0.000	0.000
45	A	60	ALA	0	0.028	0.018	11.939	0.111	0.111	0.000	0.000	0.000	0.000
46	A	61	SER	0	-0.035	-0.041	15.546	0.061	0.061	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.022	0.021	18.171	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	VAL	0	0.007	0.012	19.012	0.010	0.010	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.912	0.945	22.026	0.058	0.058	0.000	0.000	0.000	0.000
50	A	65	SER	0	0.016	0.014	25.754	0.003	0.003	0.000	0.000	0.000	0.000
51	A	66	MET	0	-0.047	-0.007	27.621	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	67	THR	0	0.041	0.009	30.978	0.006	0.006	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.058	-0.026	31.880	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.847	0.899	33.956	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	70	TYR	0	-0.016	-0.022	36.655	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	71	HIS	0	-0.018	-0.010	38.492	0.004	0.004	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.942	-0.975	42.348	0.018	0.018	0.000	0.000	0.000	0.000
58	A	73	GLU	-1	-0.942	-0.940	38.274	0.053	0.053	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.783	-0.877	37.227	0.022	0.022	0.000	0.000	0.000	0.000
60	A	75	THR	0	-0.077	-0.060	31.699	0.014	0.014	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.863	-0.897	31.141	0.053	0.053	0.000	0.000	0.000	0.000
62	A	77	ILE	0	-0.055	-0.045	27.782	0.013	0.013	0.000	0.000	0.000	0.000
63	A	78	THR	0	0.007	0.000	22.356	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.047	-0.019	24.808	0.002	0.002	0.000	0.000	0.000	0.000
65	A	80	ASN	0	0.033	0.003	19.991	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	81	GLY	0	0.019	0.000	22.065	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.014	-0.006	17.283	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	83	ASN	0	0.041	0.014	14.274	0.066	0.066	0.000	0.000	0.000	0.000
69	A	84	SER	0	0.007	-0.020	16.641	0.009	0.009	0.000	0.000	0.000	0.000
70	A	85	GLY	0	0.016	0.002	12.851	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.055	0.004	11.564	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	87	MET	0	-0.032	-0.022	12.631	0.141	0.141	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.837	-0.874	9.903	-1.591	-1.591	0.000	0.000	0.000	0.000
74	A	89	VAL	0	-0.024	-0.005	6.307	0.085	0.085	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.909	0.969	8.909	0.424	0.424	0.000	0.000	0.000	0.000
76	A	91	LYS	1	0.906	0.963	9.472	-0.464	-0.464	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.001	-0.011	12.919	0.044	0.044	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.821	-0.903	16.406	0.136	0.136	0.000	0.000	0.000	0.000
79	A	94	VAL	0	-0.043	-0.017	19.072	0.013	0.013	0.000	0.000	0.000	0.000
80	A	95	GLN	0	-0.077	-0.031	22.703	0.013	0.013	0.000	0.000	0.000	0.000
81	A	96	ASP	-1	-0.864	-0.919	25.630	0.042	0.042	0.000	0.000	0.000	0.000
82	A	97	GLY	0	0.003	-0.013	27.633	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.789	0.870	25.908	0.099	0.099	0.000	0.000	0.000	0.000
84	A	99	THR	0	0.055	0.013	19.880	0.019	0.019	0.000	0.000	0.000	0.000
85	A	100	PHE	0	-0.025	-0.011	20.967	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.011	-0.025	21.527	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.796	-0.905	19.278	-0.550	-0.550	0.000	0.000	0.000	0.000
88	A	103	ASN	0	0.020	0.011	22.010	0.005	0.005	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.836	-0.862	24.694	-0.189	-0.189	0.000	0.000	0.000	0.000
90	A	105	PHE	0	0.035	0.015	19.412	0.011	0.011	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.019	0.009	23.427	0.011	0.011	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.035	-0.056	25.587	0.023	0.023	0.000	0.000	0.000	0.000
93	A	108	GLY	0	0.025	0.010	27.026	0.019	0.019	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.811	0.895	28.021	0.214	0.214	0.000	0.000	0.000	0.000
95	A	110	ARG	1	0.889	0.930	28.798	0.086	0.086	0.000	0.000	0.000	0.000
96	A	111	ALA	0	-0.013	0.000	28.023	0.011	0.011	0.000	0.000	0.000	0.000
97	A	112	GLY	0	0.036	-0.001	26.278	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	113	ILE	0	-0.041	0.004	21.828	0.004	0.004	0.000	0.000	0.000	0.000
99	A	114	ILE	0	0.009	0.008	24.354	0.009	0.009	0.000	0.000	0.000	0.000
100	A	115	SER	0	0.034	-0.009	23.587	0.000	0.000	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.844	0.896	24.943	-0.185	-0.185	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.890	0.955	26.666	-0.194	-0.194	0.000	0.000	0.000	0.000
103	A	118	MET	0	-0.032	-0.003	27.087	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.015	0.006	29.429	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.849	-0.931	30.363	0.133	0.133	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.925	0.948	31.957	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	122	LEU	0	0.016	0.032	32.918	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	123	PHE	0	0.015	0.006	33.566	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	124	GLY	0	0.015	0.033	35.979	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	125	LYS	1	0.868	0.913	35.667	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.051	-0.020	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	127	SER	0	0.057	0.028	34.499	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	PRO	0	0.046	0.030	31.740	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	129	LEU	0	0.005	0.017	30.055	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.013	0.009	33.124	0.001	0.001	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.772	0.892	34.952	0.007	0.007	0.000	0.000	0.000	0.000
117	A	132	ILE	0	-0.009	-0.007	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.024	0.017	32.258	0.007	0.007	0.000	0.000	0.000	0.000
119	A	134	TRP	0	-0.003	-0.017	34.864	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	135	ALA	0	0.033	0.018	30.877	0.009	0.009	0.000	0.000	0.000	0.000
121	A	136	GLY	0	0.047	0.009	32.979	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.019	-0.005	34.481	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	138	GLN	0	0.032	0.022	33.651	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	139	PRO	0	-0.046	-0.003	34.614	0.004	0.004	0.000	0.000	0.000	0.000
125	A	140	VAL	0	-0.005	-0.016	29.562	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.817	-0.884	31.936	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.016	0.001	29.421	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	143	ILE	0	-0.033	-0.013	25.061	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.032	0.010	26.435	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.046	-0.016	26.566	0.004	0.004	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.012	-0.006	20.141	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.818	0.894	19.267	-0.288	-0.288	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.855	-0.913	21.255	0.258	0.258	0.000	0.000	0.000	0.000
134	A	156	GLY	0	0.066	0.024	22.479	0.005	0.005	0.000	0.000	0.000	0.000
135	A	157	LEU	0	0.018	0.023	21.309	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	158	SER	0	0.010	0.021	24.141	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.829	-0.894	19.774	0.181	0.181	0.000	0.000	0.000	0.000
138	A	160	MET	0	0.000	0.001	24.545	0.000	0.000	0.000	0.000	0.000	0.000
139	A	161	TYR	0	-0.031	-0.027	17.827	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	162	VAL	0	0.034	-0.005	22.713	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	163	PRO	0	-0.015	0.003	22.707	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	164	PHE	0	0.002	0.013	21.570	0.020	0.020	0.000	0.000	0.000	0.000
143	A	165	ASN	0	0.028	-0.005	23.581	0.029	0.029	0.000	0.000	0.000	0.000
144	A	166	MET	0	-0.003	0.027	26.584	0.016	0.016	0.000	0.000	0.000	0.000
145	A	167	LEU	0	0.002	0.001	24.869	0.021	0.021	0.000	0.000	0.000	0.000
146	A	168	LYS	1	0.841	0.924	26.404	0.274	0.274	0.000	0.000	0.000	0.000
147	A	169	THR	0	-0.017	-0.015	29.865	0.008	0.008	0.000	0.000	0.000	0.000
148	A	170	SER	0	-0.107	-0.054	31.751	0.011	0.011	0.000	0.000	0.000	0.000
149	A	171	PHE	0	-0.041	-0.036	30.321	0.013	0.013	0.000	0.000	0.000	0.000
150	A	172	GLY	0	0.049	0.041	31.957	0.005	0.005	0.000	0.000	0.000	0.000
151	A	173	THR	0	-0.069	-0.029	26.007	0.004	0.004	0.000	0.000	0.000	0.000
152	A	174	ASN	0	-0.014	-0.038	27.369	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	175	ASP	-1	-0.797	-0.842	23.684	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	176	TYR	0	-0.077	-0.058	18.875	0.013	0.013	0.000	0.000	0.000	0.000
155	A	177	SER	0	0.034	-0.003	19.881	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	178	ASN	0	-0.038	-0.008	15.582	0.013	0.013	0.000	0.000	0.000	0.000
157	A	179	VAL	0	0.065	0.024	13.478	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	180	SER	0	-0.024	-0.003	8.842	0.122	0.122	0.000	0.000	0.000	0.000
159	A	181	VAL	0	0.021	0.019	7.436	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	182	GLN	0	0.011	-0.003	3.327	-0.582	-0.092	0.029	-0.139	-0.380	0.000
161	A	183	THR	0	0.008	-0.017	2.616	-3.772	-1.112	0.794	-1.392	-2.061	-0.015
162	A	184	GLU	-1	-0.891	-0.937	2.685	-13.163	-10.462	0.862	-1.714	-1.848	-0.018
163	A	185	SER	0	-0.062	-0.051	2.519	-5.779	-4.295	2.453	-1.778	-2.160	-0.009
164	A	186	ALA	0	0.035	0.019	2.693	-1.843	-0.226	1.669	0.144	-3.430	0.009
165	A	187	ASP	-1	-0.915	-0.975	3.434	-0.794	-0.958	0.168	0.265	-0.269	0.004
166	A	188	GLN	0	0.038	0.035	5.607	-1.224	-1.224	0.000	0.000	0.000	0.000
167	A	189	ILE	0	-0.019	0.010	2.959	-0.468	0.011	0.144	-0.096	-0.527	-0.002
168	A	190	LYS	1	0.897	0.954	6.211	-1.170	-1.170	0.000	0.000	0.000	0.000
169	A	191	SER	0	0.019	0.018	9.755	0.051	0.051	0.000	0.000	0.000	0.000
170	A	192	THR	0	0.019	-0.010	7.740	0.022	0.022	0.000	0.000	0.000	0.000
171	A	193	GLY	0	0.021	0.009	9.312	0.043	0.043	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.937	0.969	10.409	0.362	0.362	0.000	0.000	0.000	0.000
173	A	195	GLU	-1	-0.893	-0.950	13.274	-0.885	-0.885	0.000	0.000	0.000	0.000
174	A	196	ALA	0	0.030	0.009	12.075	0.062	0.062	0.000	0.000	0.000	0.000
175	A	197	ALA	0	-0.001	0.001	14.064	0.087	0.087	0.000	0.000	0.000	0.000
176	A	198	ARG	1	0.745	0.841	16.118	0.359	0.359	0.000	0.000	0.000	0.000
177	A	199	LEU	0	0.033	0.021	16.751	0.039	0.039	0.000	0.000	0.000	0.000
178	A	200	LEU	0	-0.006	-0.007	15.984	0.033	0.033	0.000	0.000	0.000	0.000
179	A	201	ASN	0	0.001	0.012	19.580	0.069	0.069	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.779	-0.846	22.147	-0.307	-0.307	0.000	0.000	0.000	0.000
181	A	203	ASN	0	-0.063	-0.046	20.874	0.020	0.020	0.000	0.000	0.000	0.000
182	A	204	HIS	1	0.776	0.863	22.398	0.294	0.294	0.000	0.000	0.000	0.000
183	A	205	GLY	0	-0.034	0.001	25.799	0.025	0.025	0.000	0.000	0.000	0.000
184	A	206	THR	0	-0.065	-0.036	23.812	0.017	0.017	0.000	0.000	0.000	0.000
185	A	207	LYS	1	0.696	0.813	25.484	0.044	0.044	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.906	-0.966	22.190	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	209	ALA	0	0.001	0.023	21.501	0.011	0.011	0.000	0.000	0.000	0.000
188	A	210	TYR	0	-0.020	-0.018	18.333	0.020	0.020	0.000	0.000	0.000	0.000
189	A	211	GLN	0	-0.050	-0.041	16.245	0.017	0.017	0.000	0.000	0.000	0.000
190	A	212	VAL	0	0.010	0.009	10.944	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	213	MET	0	0.025	0.016	10.040	0.051	0.051	0.000	0.000	0.000	0.000
192	A	214	ASN	0	-0.053	-0.024	12.182	0.104	0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)