FMO DATABASE

FMODB ID: MVQ3Z

Calculation Name: 2C46-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C46

Chain ID: A

ChEMBL ID:

UniProt ID: O60942

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	205
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2533868.767944
FMO2-HF: Nuclear repulsion	2449247.221889
FMO2-HF: Total energy	-84621.546055
FMO2-MP2: Total energy	-84863.997072

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5: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.
-34.164	-22.595	8.894	-8.342	-12.121	-0.014

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.006

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	-3	TYR	0	0.001	0.033	2.474	-10.575	-5.685	1.477	-2.672	-3.694	0.023
4	A	-2	PHE	0	-0.029	-0.018	2.457	-3.342	-1.797	1.376	-0.713	-2.208	0.003
5	A	-1	GLN	0	0.008	0.006	4.212	-2.329	-2.253	-0.001	-0.040	-0.035	0.000
6	A	0	SER	0	0.007	-0.006	7.753	0.607	0.607	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.018	0.034	10.509	0.323	0.323	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.019	0.001	12.071	0.039	0.039	0.000	0.000	0.000	0.000
9	A	3	HIS	0	0.041	0.022	14.409	0.023	0.023	0.000	0.000	0.000	0.000
10	A	4	ASN	0	-0.022	-0.015	9.138	0.124	0.124	0.000	0.000	0.000	0.000
11	A	5	LYS	1	1.033	1.032	13.132	-0.602	-0.602	0.000	0.000	0.000	0.000
12	A	6	ILE	0	0.007	0.011	14.211	0.221	0.221	0.000	0.000	0.000	0.000
13	A	7	PRO	0	-0.026	-0.023	13.879	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	8	PRO	0	0.073	0.045	16.733	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.872	0.932	20.347	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	10	TRP	0	-0.024	-0.016	15.082	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	11	LEU	0	-0.019	-0.021	19.528	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	12	ASN	0	0.071	0.036	21.128	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	13	CYS	0	-0.046	0.028	20.750	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	14	PRO	0	0.038	0.028	21.810	0.015	0.015	0.000	0.000	0.000	0.000
21	A	15	ARG	1	0.828	0.882	19.271	-0.292	-0.292	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.883	0.937	19.380	-0.182	-0.182	0.000	0.000	0.000	0.000
23	A	17	GLY	0	0.020	0.018	21.487	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	18	GLN	0	-0.019	-0.005	24.074	0.000	0.000	0.000	0.000	0.000	0.000
25	A	19	PRO	0	0.008	-0.014	24.797	0.021	0.021	0.000	0.000	0.000	0.000
26	A	20	VAL	0	0.026	0.013	25.703	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	21	ALA	0	0.049	0.021	27.527	0.001	0.001	0.000	0.000	0.000	0.000
28	A	22	GLY	0	-0.031	-0.011	28.199	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	23	ARG	1	0.851	0.925	25.941	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	24	PHE	0	0.062	0.017	21.833	0.012	0.012	0.000	0.000	0.000	0.000
31	A	25	LEU	0	-0.034	-0.005	19.031	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	26	PRO	0	0.022	0.027	19.702	0.058	0.058	0.000	0.000	0.000	0.000
33	A	27	LEU	0	-0.012	-0.023	14.776	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	28	LYS	1	0.834	0.943	16.690	-0.539	-0.539	0.000	0.000	0.000	0.000
35	A	29	THR	0	-0.048	-0.031	11.048	0.121	0.121	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.011	0.030	10.818	-0.233	-0.233	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.007	-0.004	10.445	0.424	0.424	0.000	0.000	0.000	0.000
38	A	32	GLY	0	0.028	-0.009	8.838	-0.332	-0.332	0.000	0.000	0.000	0.000
39	A	33	PRO	0	0.004	-0.017	9.600	0.035	0.035	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.878	0.944	8.421	-0.646	-0.646	0.000	0.000	0.000	0.000
41	A	35	TYR	0	-0.023	-0.033	8.538	-0.236	-0.236	0.000	0.000	0.000	0.000
42	A	36	ASP	-1	-0.739	-0.852	13.483	0.296	0.296	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.037	-0.013	16.442	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	38	GLN	0	-0.026	-0.025	15.018	0.005	0.005	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.035	-0.011	16.164	0.031	0.031	0.000	0.000	0.000	0.000
46	A	40	ALA	0	0.043	0.033	19.154	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	41	GLU	-1	-0.828	-0.924	20.424	0.186	0.186	0.000	0.000	0.000	0.000
48	A	42	GLU	-1	-0.814	-0.909	21.459	0.221	0.221	0.000	0.000	0.000	0.000
49	A	43	ASN	0	-0.035	-0.008	21.108	0.010	0.010	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.775	0.902	16.949	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	45	PHE	0	0.033	-0.016	15.883	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	46	HIS	1	0.825	0.903	12.248	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	47	PRO	0	0.104	0.035	8.233	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	48	SER	0	0.010	0.003	11.442	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	49	MET	0	-0.019	0.009	13.859	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	50	LEU	0	0.020	0.016	13.654	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	51	SER	0	-0.009	-0.023	14.359	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	52	ASN	0	-0.005	-0.012	16.334	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	53	TYR	0	0.043	0.022	19.232	0.000	0.000	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.010	0.021	16.839	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	55	LYS	1	0.910	0.948	16.759	0.156	0.156	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.078	-0.040	22.297	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.032	-0.023	23.937	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.881	0.947	25.086	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	59	VAL	0	0.026	0.017	23.166	0.000	0.000	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.813	0.926	17.895	0.051	0.051	0.000	0.000	0.000	0.000
67	A	61	MET	0	0.015	0.033	16.246	0.047	0.047	0.000	0.000	0.000	0.000
68	A	62	GLY	0	0.065	0.025	17.636	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	63	LEU	0	-0.067	-0.030	14.966	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	64	LEU	0	0.013	0.016	10.734	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	65	VAL	0	0.002	-0.007	13.251	0.078	0.078	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.748	-0.820	8.956	2.899	2.899	0.000	0.000	0.000	0.000
73	A	67	LEU	0	0.025	0.001	12.458	0.077	0.077	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.103	-0.062	10.499	0.101	0.101	0.000	0.000	0.000	0.000
75	A	69	ASN	0	0.041	0.003	10.904	0.178	0.178	0.000	0.000	0.000	0.000
76	A	70	THR	0	-0.007	-0.003	7.507	0.285	0.285	0.000	0.000	0.000	0.000
77	A	71	SER	0	0.062	0.030	2.839	-2.746	-1.007	0.408	-1.007	-1.141	-0.001
78	A	72	ARG	1	0.907	0.944	3.458	3.640	4.247	0.064	-0.207	-0.464	0.000
79	A	73	PHE	0	0.006	0.019	5.923	-0.883	-0.883	0.000	0.000	0.000	0.000
80	A	74	TYR	0	-0.014	-0.042	5.985	-1.074	-1.074	0.000	0.000	0.000	0.000
81	A	75	ASP	-1	-0.750	-0.859	2.028	-16.725	-15.370	5.402	-3.333	-3.424	-0.041
82	A	76	ARG	1	0.846	0.885	2.967	-2.608	-1.445	0.168	-0.307	-1.024	0.002
83	A	77	ASN	0	0.024	-0.007	3.483	1.310	1.504	0.000	-0.063	-0.131	0.000
84	A	78	ASP	-1	-0.905	-0.969	5.493	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	79	ILE	0	-0.070	-0.042	7.429	0.376	0.376	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.801	-0.879	6.875	-0.874	-0.874	0.000	0.000	0.000	0.000
87	A	81	LYS	1	0.827	0.938	9.064	1.016	1.016	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.833	-0.894	11.067	-0.281	-0.281	0.000	0.000	0.000	0.000
89	A	83	GLY	0	0.004	0.009	13.183	0.103	0.103	0.000	0.000	0.000	0.000
90	A	84	ILE	0	-0.097	-0.033	12.743	0.101	0.101	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.964	0.979	12.177	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.005	-0.036	7.554	0.327	0.327	0.000	0.000	0.000	0.000
93	A	87	ILE	0	-0.028	-0.024	10.961	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.770	0.897	7.248	-3.151	-3.151	0.000	0.000	0.000	0.000
95	A	89	LEU	0	-0.009	-0.007	11.037	-0.177	-0.177	0.000	0.000	0.000	0.000
96	A	90	GLN	0	-0.002	0.001	10.722	0.138	0.138	0.000	0.000	0.000	0.000
97	A	91	CYS	0	-0.021	-0.002	14.317	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	92	LYS	1	0.842	0.907	17.636	-0.377	-0.377	0.000	0.000	0.000	0.000
99	A	93	GLY	0	0.015	0.004	19.548	0.022	0.022	0.000	0.000	0.000	0.000
100	A	94	HIS	0	0.044	0.011	20.165	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	95	GLY	0	-0.001	0.003	22.163	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.758	-0.845	23.727	0.395	0.395	0.000	0.000	0.000	0.000
103	A	97	CYS	0	-0.012	0.028	23.629	0.040	0.040	0.000	0.000	0.000	0.000
104	A	98	PRO	0	-0.038	-0.011	21.697	0.012	0.012	0.000	0.000	0.000	0.000
105	A	99	THR	0	0.040	-0.006	23.117	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	100	THR	0	0.056	0.011	24.958	0.012	0.012	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.822	-0.877	23.372	0.357	0.357	0.000	0.000	0.000	0.000
108	A	102	ASN	0	-0.001	0.005	19.864	0.022	0.022	0.000	0.000	0.000	0.000
109	A	103	THR	0	0.060	0.022	21.666	0.030	0.030	0.000	0.000	0.000	0.000
110	A	104	GLU	-1	-0.756	-0.844	24.280	0.256	0.256	0.000	0.000	0.000	0.000
111	A	105	THR	0	-0.075	-0.048	18.526	0.000	0.000	0.000	0.000	0.000	0.000
112	A	106	PHE	0	-0.007	-0.022	19.366	0.009	0.009	0.000	0.000	0.000	0.000
113	A	107	ILE	0	0.059	0.030	21.263	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	108	ARG	1	0.826	0.894	23.133	-0.253	-0.253	0.000	0.000	0.000	0.000
115	A	109	LEU	0	-0.058	-0.020	16.644	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	110	CYS	0	0.035	0.016	20.956	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.816	-0.875	22.450	0.165	0.165	0.000	0.000	0.000	0.000
118	A	112	ARG	1	0.856	0.925	18.905	-0.263	-0.263	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.061	-0.035	18.283	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	114	ASN	0	0.004	0.010	23.410	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.833	-0.936	26.081	0.104	0.104	0.000	0.000	0.000	0.000
122	A	116	ARG	1	0.792	0.908	21.622	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	117	ASN	0	0.019	0.000	28.331	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	118	PRO	0	-0.014	0.009	26.925	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	119	PRO	0	0.010	0.011	26.613	0.004	0.004	0.000	0.000	0.000	0.000
126	A	120	GLU	-1	-0.822	-0.915	20.844	0.008	0.008	0.000	0.000	0.000	0.000
127	A	121	LEU	0	-0.034	-0.006	21.333	0.024	0.024	0.000	0.000	0.000	0.000
128	A	122	ILE	0	0.002	0.001	18.742	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	123	GLY	0	-0.011	-0.014	16.892	0.001	0.001	0.000	0.000	0.000	0.000
130	A	124	VAL	0	0.000	-0.007	16.957	0.043	0.043	0.000	0.000	0.000	0.000
131	A	125	HIS	0	0.019	0.035	11.011	0.073	0.073	0.000	0.000	0.000	0.000
132	A	126	CYM	-1	-0.761	-0.783	14.973	0.921	0.921	0.000	0.000	0.000	0.000
133	A	127	THR	0	-0.009	-0.012	14.777	0.085	0.085	0.000	0.000	0.000	0.000
134	A	128	HIS	0	0.017	-0.023	15.817	0.037	0.037	0.000	0.000	0.000	0.000
135	A	129	GLY	0	0.043	0.007	18.844	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	130	PHE	0	-0.012	-0.025	19.861	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	131	ASN	0	0.044	0.018	22.715	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	132	ARG	1	0.967	0.972	18.506	-0.726	-0.726	0.000	0.000	0.000	0.000
139	A	133	THR	0	0.001	-0.069	19.102	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	134	GLY	0	0.050	0.018	21.074	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	135	PHE	0	0.029	0.003	24.149	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	136	LEU	0	0.004	-0.004	19.756	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	137	ILE	0	-0.030	-0.016	22.130	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	138	CYS	0	-0.025	-0.011	25.309	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	139	ALA	0	0.063	0.033	26.613	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	140	PHE	0	-0.037	-0.011	25.488	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.043	-0.033	27.993	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.013	0.019	30.807	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	143	GLU	-1	-0.879	-0.915	29.859	0.259	0.259	0.000	0.000	0.000	0.000
150	A	144	LYS	1	0.787	0.882	29.354	-0.191	-0.191	0.000	0.000	0.000	0.000
151	A	145	MET	0	-0.122	-0.069	30.501	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	146	ASP	-1	-0.883	-0.918	33.606	0.133	0.133	0.000	0.000	0.000	0.000
153	A	147	TRP	0	-0.065	-0.038	33.059	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	148	SER	0	0.042	-0.005	36.309	0.005	0.005	0.000	0.000	0.000	0.000
155	A	149	ILE	0	0.051	0.012	32.110	0.012	0.012	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.792	-0.869	35.034	0.185	0.185	0.000	0.000	0.000	0.000
157	A	151	ALA	0	-0.017	-0.004	36.439	0.006	0.006	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.012	0.015	31.419	0.007	0.007	0.000	0.000	0.000	0.000
159	A	153	VAL	0	0.012	-0.012	31.492	0.017	0.017	0.000	0.000	0.000	0.000
160	A	154	ALA	0	0.019	0.017	32.148	0.011	0.011	0.000	0.000	0.000	0.000
161	A	155	THR	0	-0.024	-0.025	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	156	PHE	0	-0.049	-0.010	23.780	0.010	0.010	0.000	0.000	0.000	0.000
163	A	157	ALA	0	0.020	-0.001	28.891	0.014	0.014	0.000	0.000	0.000	0.000
164	A	158	GLN	0	-0.037	-0.008	31.109	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	159	ALA	0	-0.047	-0.021	27.788	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	160	ARG	1	0.777	0.883	20.992	-0.470	-0.470	0.000	0.000	0.000	0.000
167	A	161	PRO	0	0.057	0.062	27.196	0.021	0.021	0.000	0.000	0.000	0.000
168	A	162	PRO	0	-0.021	-0.024	27.811	0.016	0.016	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.030	0.010	27.991	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	164	ILE	0	-0.076	-0.041	26.519	0.026	0.026	0.000	0.000	0.000	0.000
171	A	165	TYR	0	0.064	0.017	24.241	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	166	LYS	1	0.817	0.927	26.086	-0.415	-0.415	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.064	0.021	29.060	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	168	ASP	-1	-0.792	-0.919	29.744	0.324	0.324	0.000	0.000	0.000	0.000
175	A	169	TYR	0	-0.117	-0.097	23.078	0.023	0.023	0.000	0.000	0.000	0.000
176	A	170	LEU	0	0.005	0.009	29.193	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	171	LYS	1	0.955	0.980	32.212	-0.224	-0.224	0.000	0.000	0.000	0.000
178	A	172	GLU	-1	-0.745	-0.825	29.336	0.278	0.278	0.000	0.000	0.000	0.000
179	A	173	LEU	0	-0.057	-0.025	28.454	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	174	PHE	0	0.048	0.010	32.201	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	175	ARG	1	0.841	0.903	32.322	-0.255	-0.255	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.698	0.833	27.148	-0.335	-0.335	0.000	0.000	0.000	0.000
183	A	177	TYR	0	-0.078	-0.095	29.826	0.004	0.004	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.011	0.013	35.951	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	179	ASP	-1	-0.823	-0.895	39.067	0.150	0.150	0.000	0.000	0.000	0.000
186	A	180	ILE	0	-0.063	-0.044	37.417	0.008	0.008	0.000	0.000	0.000	0.000
187	A	181	GLU	-1	-0.932	-0.978	39.724	0.166	0.166	0.000	0.000	0.000	0.000
188	A	182	GLU	-1	-0.978	-0.979	41.560	0.144	0.144	0.000	0.000	0.000	0.000
189	A	183	ALA	0	-0.060	-0.019	36.735	0.006	0.006	0.000	0.000	0.000	0.000
190	A	184	PRO	0	-0.017	0.002	35.481	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	185	PRO	0	-0.032	-0.021	36.741	0.011	0.011	0.000	0.000	0.000	0.000
192	A	186	PRO	0	0.004	-0.020	33.171	0.006	0.006	0.000	0.000	0.000	0.000
193	A	187	PRO	0	-0.026	0.010	32.139	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	188	LEU	0	0.010	-0.002	34.386	0.006	0.006	0.000	0.000	0.000	0.000
195	A	189	LEU	0	-0.006	0.000	29.946	0.011	0.011	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.024	-0.019	28.955	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.868	-0.944	30.634	0.270	0.270	0.000	0.000	0.000	0.000
198	A	192	TRP	0	0.021	0.008	23.257	0.029	0.029	0.000	0.000	0.000	0.000
199	A	193	CYS	0	-0.136	-0.060	26.060	0.034	0.034	0.000	0.000	0.000	0.000
200	A	194	PHE	0	0.049	0.017	27.442	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	195	GLU	-1	-0.998	-1.003	27.539	0.350	0.350	0.000	0.000	0.000	0.000
202	A	196	ASP	-1	-0.807	-0.925	28.351	0.255	0.255	0.000	0.000	0.000	0.000
203	A	197	ASP	-1	-0.930	-0.967	27.698	0.377	0.377	0.000	0.000	0.000	0.000
204	A	198	GLU	-1	-1.004	-0.993	28.604	0.251	0.251	0.000	0.000	0.000	0.000
205	A	199	ASP	-1	-1.007	-0.972	26.608	0.361	0.361	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)