FMO DATABASE

FMODB ID: 434YN

Calculation Name: 4UY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UY3

Chain ID: A

ChEMBL ID:

UniProt ID: A7X3E7

Base Structure: X-ray

Registration Date: 2023-06-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1923286.64413
FMO2-HF: Nuclear repulsion	1842837.695271
FMO2-HF: Total energy	-80448.948859
FMO2-MP2: Total energy	-80682.139226

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:23:MET)

Summations of interaction energy for fragment #1(A:23:MET)

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.
-14.804	-11.24	13.747	-5.903	-11.406	-0.015

Interaction energy analysis for fragmet #1(A:23:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.007

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	25	SER	0	0.009	0.008	2.990	-3.972	-1.351	0.030	-1.185	-1.466	0.000
4	A	26	ASN	0	-0.004	-0.013	2.376	-2.608	-2.410	4.796	-1.818	-3.175	-0.021
5	A	27	LYS	1	0.966	0.976	2.337	-7.221	-8.006	6.785	-2.129	-3.870	0.015
6	A	28	ARG	1	0.908	0.954	4.681	1.148	1.314	-0.001	-0.016	-0.149	0.000
7	A	29	GLN	0	0.067	0.033	7.206	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	30	ILE	0	-0.042	-0.010	6.777	0.211	0.211	0.000	0.000	0.000	0.000
9	A	31	ILE	0	0.013	-0.002	9.345	0.140	0.140	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.921	-0.964	11.378	-0.858	-0.858	0.000	0.000	0.000	0.000
11	A	33	LYS	1	0.985	1.000	12.578	0.460	0.460	0.000	0.000	0.000	0.000
12	A	34	ALA	0	-0.001	0.000	14.024	0.072	0.072	0.000	0.000	0.000	0.000
13	A	35	ILE	0	0.005	0.000	15.324	0.047	0.047	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.982	-0.990	16.892	-0.417	-0.417	0.000	0.000	0.000	0.000
15	A	37	ARG	1	0.777	0.863	18.474	0.150	0.150	0.000	0.000	0.000	0.000
16	A	38	LYS	1	0.846	0.904	20.080	0.148	0.148	0.000	0.000	0.000	0.000
17	A	39	ASN	0	-0.031	-0.026	21.512	0.030	0.030	0.000	0.000	0.000	0.000
18	A	40	GLU	-1	-0.941	-0.956	22.203	-0.192	-0.192	0.000	0.000	0.000	0.000
19	A	41	ILE	0	0.012	0.017	23.803	0.018	0.018	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.894	-0.943	26.292	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.137	-0.077	28.300	0.007	0.007	0.000	0.000	0.000	0.000
22	A	44	LEU	0	0.013	0.024	28.402	0.002	0.002	0.000	0.000	0.000	0.000
23	A	45	PRO	0	-0.008	0.009	31.574	0.007	0.007	0.000	0.000	0.000	0.000
24	A	46	PHE	0	0.038	-0.006	31.434	0.005	0.005	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.870	-0.924	36.581	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	48	GLN	0	0.015	-0.008	37.105	0.005	0.005	0.000	0.000	0.000	0.000
27	A	49	ASN	0	0.006	0.010	38.569	0.002	0.002	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.061	0.025	40.519	0.003	0.003	0.000	0.000	0.000	0.000
29	A	51	ALA	0	-0.047	-0.022	42.810	0.003	0.003	0.000	0.000	0.000	0.000
30	A	52	GLN	0	-0.046	-0.008	42.307	0.001	0.001	0.000	0.000	0.000	0.000
31	A	53	LEU	0	0.045	0.018	45.696	0.002	0.002	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.101	-0.076	48.018	0.002	0.002	0.000	0.000	0.000	0.000
33	A	55	LYS	1	0.881	0.948	48.302	0.042	0.042	0.000	0.000	0.000	0.000
34	A	56	LEU	0	0.011	0.029	50.289	0.001	0.001	0.000	0.000	0.000	0.000
35	A	57	ASN	0	-0.014	-0.015	53.350	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	58	LEU	0	0.005	0.015	49.249	0.001	0.001	0.000	0.000	0.000	0.000
37	A	59	LYS	1	0.772	0.874	53.432	0.018	0.018	0.000	0.000	0.000	0.000
38	A	60	GLY	0	0.087	0.051	54.998	0.000	0.000	0.000	0.000	0.000	0.000
39	A	61	GLU	-1	-0.772	-0.877	53.283	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	62	THR	0	0.019	0.005	50.787	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	63	LYS	1	0.812	0.882	49.860	0.019	0.019	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.030	-0.018	49.661	0.000	0.000	0.000	0.000	0.000	0.000
43	A	65	LYS	1	0.862	0.920	42.899	0.020	0.020	0.000	0.000	0.000	0.000
44	A	66	TYR	0	0.003	-0.013	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.836	-0.911	44.882	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.040	-0.016	44.715	0.000	0.000	0.000	0.000	0.000	0.000
47	A	69	MET	0	0.021	0.025	40.876	0.001	0.001	0.000	0.000	0.000	0.000
48	A	70	LYS	1	0.854	0.929	40.106	0.036	0.036	0.000	0.000	0.000	0.000
49	A	71	LYS	1	0.803	0.895	39.957	0.010	0.010	0.000	0.000	0.000	0.000
50	A	72	ASP	-1	-0.834	-0.916	38.215	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	73	ASN	0	0.023	0.015	35.747	0.000	0.000	0.000	0.000	0.000	0.000
52	A	74	VAL	0	0.000	0.024	35.008	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	75	GLU	-1	-0.847	-0.925	35.086	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.032	-0.035	32.434	0.003	0.003	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.003	-0.009	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	78	ASN	0	-0.063	-0.046	30.274	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	79	LYS	1	0.861	0.947	30.264	0.001	0.001	0.000	0.000	0.000	0.000
58	A	80	TYR	0	0.021	-0.005	27.337	0.010	0.010	0.000	0.000	0.000	0.000
59	A	81	LEU	0	0.034	0.031	25.255	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.014	-0.010	25.660	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	83	PRO	0	-0.003	-0.006	24.720	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	84	VAL	0	0.004	0.013	20.306	0.004	0.004	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.880	-0.938	20.267	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	86	GLU	-1	-0.949	-0.968	19.941	0.005	0.005	0.000	0.000	0.000	0.000
65	A	87	LYS	1	0.763	0.861	18.085	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.018	-0.001	15.418	0.000	0.000	0.000	0.000	0.000	0.000
67	A	89	HIS	0	-0.005	0.011	15.016	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	90	ASN	0	-0.020	-0.032	15.540	0.007	0.007	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.015	0.009	11.848	0.045	0.045	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.921	-0.947	10.721	-0.264	-0.264	0.000	0.000	0.000	0.000
71	A	93	ALA	0	-0.007	-0.003	11.141	0.045	0.045	0.000	0.000	0.000	0.000
72	A	94	LEU	0	-0.030	-0.022	11.253	0.077	0.077	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.044	-0.006	4.422	-0.077	0.042	-0.001	-0.020	-0.098	0.000
74	A	96	ASP	-1	-0.796	-0.887	7.292	0.421	0.421	0.000	0.000	0.000	0.000
75	A	97	LYS	1	0.878	0.949	9.466	-0.148	-0.148	0.000	0.000	0.000	0.000
76	A	98	PHE	0	-0.044	-0.041	4.961	0.158	0.158	0.000	0.000	0.000	0.000
77	A	99	SER	0	-0.043	-0.005	7.379	0.071	0.071	0.000	0.000	0.000	0.000
78	A	100	PHE	0	0.004	-0.019	2.452	-1.946	-0.701	2.138	-0.735	-2.648	-0.009
79	A	101	ASN	0	0.018	0.003	6.854	0.210	0.210	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.053	0.032	9.997	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.036	-0.039	8.460	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	104	GLN	0	-0.056	-0.044	9.156	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	105	SER	0	0.005	0.005	10.815	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.805	-0.869	13.748	0.046	0.046	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.006	-0.014	11.502	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.857	-0.918	14.059	0.137	0.137	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.803	-0.882	16.139	0.071	0.071	0.000	0.000	0.000	0.000
88	A	110	ALA	0	-0.024	-0.015	17.168	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	111	ASN	0	-0.035	-0.044	15.445	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.908	-0.927	19.125	0.042	0.042	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.044	-0.024	21.852	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	114	MET	0	-0.023	-0.015	18.578	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	115	ASP	-1	-0.817	-0.881	22.271	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.050	-0.016	24.629	0.004	0.004	0.000	0.000	0.000	0.000
95	A	117	TYR	0	-0.022	-0.014	26.946	0.000	0.000	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.812	-0.892	24.149	-0.110	-0.110	0.000	0.000	0.000	0.000
97	A	119	GLN	0	-0.005	-0.003	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	120	SER	0	-0.095	-0.069	30.510	0.003	0.003	0.000	0.000	0.000	0.000
99	A	121	TYR	0	0.033	0.006	31.568	0.000	0.000	0.000	0.000	0.000	0.000
100	A	122	GLN	0	-0.011	-0.005	30.572	0.004	0.004	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.041	-0.021	34.125	0.003	0.003	0.000	0.000	0.000	0.000
102	A	124	GLN	0	0.049	0.014	36.408	0.000	0.000	0.000	0.000	0.000	0.000
103	A	125	LEU	0	-0.006	0.001	35.110	0.001	0.001	0.000	0.000	0.000	0.000
104	A	126	GLU	-1	-0.936	-0.945	38.567	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.766	-0.874	40.303	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	128	VAL	0	-0.056	-0.030	42.010	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	ASN	0	-0.034	-0.035	41.109	0.001	0.001	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.961	-0.959	44.431	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	131	ILE	0	-0.008	-0.008	46.287	0.001	0.001	0.000	0.000	0.000	0.000
110	A	132	ILE	0	-0.025	-0.022	45.545	0.001	0.001	0.000	0.000	0.000	0.000
111	A	133	ALA	0	-0.004	0.003	48.305	0.001	0.001	0.000	0.000	0.000	0.000
112	A	134	LEU	0	0.044	0.016	50.134	0.001	0.001	0.000	0.000	0.000	0.000
113	A	135	TYR	0	-0.047	-0.035	52.280	0.001	0.001	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.788	0.880	52.271	0.026	0.026	0.000	0.000	0.000	0.000
115	A	137	ASP	-1	-0.849	-0.921	53.623	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	138	ASN	0	-0.040	-0.032	55.875	0.002	0.002	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.749	-0.851	57.887	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.859	-0.897	56.544	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.042	-0.022	59.081	0.001	0.001	0.000	0.000	0.000	0.000
120	A	142	TYR	0	-0.026	-0.052	62.020	0.001	0.001	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.865	-0.924	63.438	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	144	LYS	1	0.851	0.919	64.482	0.013	0.013	0.000	0.000	0.000	0.000
123	A	145	CYS	0	-0.044	-0.025	65.484	0.001	0.001	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.902	0.938	66.343	0.018	0.018	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.063	-0.032	69.029	0.000	0.000	0.000	0.000	0.000	0.000
126	A	148	ASP	-1	-0.742	-0.838	69.592	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	149	TYR	0	-0.044	-0.050	72.084	0.001	0.001	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.918	0.954	71.836	0.015	0.015	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.968	-0.976	73.555	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	152	MET	0	-0.007	-0.005	74.588	0.000	0.000	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.827	0.908	77.869	0.010	0.010	0.000	0.000	0.000	0.000
132	A	154	ARG	1	0.871	0.933	79.786	0.010	0.010	0.000	0.000	0.000	0.000
133	A	155	ASP	-1	-0.824	-0.920	80.114	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.004	0.003	81.871	0.000	0.000	0.000	0.000	0.000	0.000
135	A	157	LEU	0	-0.049	-0.020	83.640	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	ALA	0	-0.069	-0.031	85.373	0.000	0.000	0.000	0.000	0.000	0.000
137	A	159	ASN	0	-0.066	-0.038	84.114	0.000	0.000	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.913	0.956	87.314	0.007	0.007	0.000	0.000	0.000	0.000
139	A	161	HIS	0	0.005	-0.007	88.923	0.000	0.000	0.000	0.000	0.000	0.000
140	A	162	GLN	0	-0.053	-0.018	84.414	0.000	0.000	0.000	0.000	0.000	0.000
141	A	163	PHE	0	-0.005	0.009	82.363	0.000	0.000	0.000	0.000	0.000	0.000
142	A	164	GLY	0	-0.044	-0.012	87.428	0.000	0.000	0.000	0.000	0.000	0.000
143	A	165	GLU	-1	-0.928	-0.978	90.423	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	166	ALA	0	-0.048	-0.017	85.172	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	0.053	0.028	85.449	0.000	0.000	0.000	0.000	0.000	0.000
146	A	168	SER	0	0.029	-0.007	86.105	0.000	0.000	0.000	0.000	0.000	0.000
147	A	169	LEU	0	-0.007	0.006	84.026	0.000	0.000	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.044	0.020	80.857	0.000	0.000	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.840	-0.911	81.454	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	172	THR	0	-0.034	-0.021	82.379	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	GLU	-1	-0.902	-0.954	77.912	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	174	ILE	0	0.005	0.003	77.258	0.000	0.000	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.794	-0.885	77.156	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	176	LYS	1	0.811	0.896	76.219	0.005	0.005	0.000	0.000	0.000	0.000
155	A	177	PHE	0	-0.005	-0.013	72.794	0.000	0.000	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.836	-0.877	72.583	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	179	PRO	0	0.028	0.020	73.045	0.000	0.000	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.852	0.924	68.177	0.007	0.007	0.000	0.000	0.000	0.000
159	A	181	LEU	0	0.020	0.019	68.486	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	182	GLU	-1	-0.883	-0.939	68.067	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	183	GLN	0	-0.018	-0.037	67.743	0.000	0.000	0.000	0.000	0.000	0.000
162	A	184	TYR	0	-0.009	-0.019	60.316	0.000	0.000	0.000	0.000	0.000	0.000
163	A	185	GLU	-1	-0.843	-0.889	63.611	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.034	-0.015	64.023	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	187	LEU	0	0.013	0.008	61.391	0.000	0.000	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.854	0.917	59.007	0.020	0.020	0.000	0.000	0.000	0.000
167	A	189	ALA	0	-0.003	0.018	59.101	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	190	ASP	-1	-0.888	-0.952	60.346	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	191	GLY	0	-0.001	0.001	56.202	0.000	0.000	0.000	0.000	0.000	0.000
170	A	192	ASN	0	-0.029	0.003	55.386	0.000	0.000	0.000	0.000	0.000	0.000
171	A	193	TYR	0	0.086	0.030	49.215	0.001	0.001	0.000	0.000	0.000	0.000
172	A	194	VAL	0	0.042	0.026	52.765	0.000	0.000	0.000	0.000	0.000	0.000
173	A	195	GLN	0	-0.092	-0.058	55.512	0.001	0.001	0.000	0.000	0.000	0.000
174	A	196	ALA	0	0.011	0.004	58.412	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	HIS	0	-0.003	0.009	56.041	0.001	0.001	0.000	0.000	0.000	0.000
176	A	198	ASN	0	-0.011	-0.025	56.949	0.000	0.000	0.000	0.000	0.000	0.000
177	A	199	HIS	0	-0.108	-0.045	59.962	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	ILE	0	0.012	-0.003	60.705	0.001	0.001	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.020	0.017	59.957	0.000	0.000	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.024	-0.008	62.116	0.000	0.000	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.007	-0.006	64.919	0.000	0.000	0.000	0.000	0.000	0.000
182	A	204	ASN	0	0.062	0.022	63.089	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	GLU	-1	-0.821	-0.867	64.893	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	206	GLN	0	0.031	0.014	66.738	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	MET	0	-0.020	0.009	69.750	0.000	0.000	0.000	0.000	0.000	0.000
186	A	208	LYS	1	0.829	0.896	63.917	0.009	0.009	0.000	0.000	0.000	0.000
187	A	209	GLN	0	-0.073	-0.052	68.033	0.001	0.001	0.000	0.000	0.000	0.000
188	A	210	LEU	0	0.007	0.004	72.113	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.869	0.904	70.270	0.011	0.011	0.000	0.000	0.000	0.000
190	A	212	SER	0	-0.028	-0.021	72.049	0.000	0.000	0.000	0.000	0.000	0.000
191	A	213	TYR	0	-0.021	-0.006	74.879	0.000	0.000	0.000	0.000	0.000	0.000
192	A	214	MET	0	-0.063	-0.020	77.720	0.000	0.000	0.000	0.000	0.000	0.000
193	A	215	HIS	0	-0.058	-0.010	75.707	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	216	GLY	0	0.001	0.004	80.142	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:MET)