FMO DATABASE

FMODB ID: 3936L

Calculation Name: 4QT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QT4

Chain ID: A

ChEMBL ID:

UniProt ID: B5XIP6

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	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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2152273.75089
FMO2-HF: Nuclear repulsion	2077627.653291
FMO2-HF: Total energy	-74646.0976
FMO2-MP2: Total energy	-74862.402352

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-3.326	2.601	1.293	-3.004	-4.212	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.004

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	LYS	1	0.871	0.946	3.807	2.469	4.436	-0.020	-0.945	-1.001	0.002
4	A	4	MET	0	-0.004	0.007	6.175	0.105	0.105	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.022	0.003	9.766	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.001	0.000	12.404	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.021	0.012	15.900	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.050	-0.043	19.264	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.026	-0.006	22.231	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.046	-0.009	25.715	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.056	0.042	26.733	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.033	0.003	28.414	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.061	0.018	31.699	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.960	0.981	33.977	0.073	0.073	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.042	-0.033	31.496	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.927	-0.926	30.084	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.980	0.998	30.885	0.096	0.096	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.077	-0.052	31.711	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.966	0.995	30.733	0.084	0.084	0.000	0.000	0.000	0.000
20	A	20	HIS	1	0.741	0.835	28.728	0.103	0.103	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.029	0.020	26.796	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.037	0.031	24.697	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.006	22.026	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.042	-0.029	21.492	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.023	0.020	23.059	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.007	0.006	20.571	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.018	0.013	16.589	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.806	-0.892	19.550	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.079	-0.047	22.249	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.015	-0.008	15.591	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	0.004	16.508	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.953	0.992	18.637	0.229	0.229	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.106	-0.070	20.365	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.084	-0.031	13.948	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.920	-0.933	17.174	-0.274	-0.274	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.049	-0.019	14.466	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.019	0.001	17.259	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.048	-0.032	17.596	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.034	-0.018	17.187	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.926	-0.967	18.942	-0.171	-0.171	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.810	-0.889	15.814	-0.193	-0.193	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.954	0.963	18.618	0.102	0.102	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.023	0.010	14.896	0.038	0.038	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.063	-0.053	12.991	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.959	0.988	18.344	0.095	0.095	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.013	-0.011	17.972	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.037	-0.002	19.635	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.018	-0.016	13.223	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.074	0.053	14.967	0.043	0.043	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.060	-0.036	9.536	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.026	0.008	9.823	0.150	0.150	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.006	-0.001	4.230	-0.512	-0.367	-0.001	-0.015	-0.129	0.000
53	A	53	ILE	0	-0.015	0.003	7.623	0.289	0.289	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.025	0.015	7.374	-0.147	-0.147	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.008	-0.010	3.355	-0.197	0.449	0.023	-0.160	-0.508	0.000
56	A	56	GLU	-1	-0.916	-0.953	2.306	-8.296	-5.874	1.286	-1.639	-2.069	-0.009
57	A	57	LYS	1	0.884	0.979	3.495	1.858	2.556	0.007	-0.225	-0.479	0.001
58	A	58	VAL	0	0.030	0.006	5.203	-0.514	-0.601	-0.001	-0.013	0.102	0.000
59	A	59	TYR	0	0.007	-0.010	6.201	0.475	0.475	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.001	-0.010	10.459	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.042	-0.003	13.495	0.066	0.066	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.850	0.939	16.232	0.240	0.240	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.006	-0.008	19.044	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.012	-0.009	21.153	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.022	0.013	22.510	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.024	-0.007	25.267	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.065	0.043	25.443	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.074	-0.037	25.942	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.002	-0.003	25.768	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.009	-0.015	21.533	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.003	-0.008	20.637	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.023	0.004	20.162	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.042	0.018	18.852	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.001	0.000	15.182	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.997	1.002	15.272	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.009	0.010	15.208	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.012	-0.010	12.567	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.031	-0.023	10.889	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.010	0.000	10.578	0.072	0.072	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.077	-0.033	9.876	0.046	0.046	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.019	-0.022	6.387	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.024	0.006	6.074	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.043	-0.012	6.401	0.199	0.199	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.776	-0.891	7.914	0.240	0.240	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.001	-0.009	9.445	-0.094	-0.094	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.083	-0.055	9.045	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.879	-0.926	4.848	1.279	1.415	-0.001	-0.007	-0.128	0.000
88	A	88	LEU	0	-0.088	-0.028	7.409	-0.306	-0.306	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.035	-0.022	10.687	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.027	0.001	12.931	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.007	-0.006	16.010	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.026	-0.044	18.928	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.679	-0.812	22.587	-0.137	-0.137	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.866	-0.946	26.137	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.042	-0.041	27.247	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.834	-0.901	30.280	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.102	-0.016	26.196	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.861	-0.939	31.393	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.014	0.005	31.644	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.013	0.004	29.225	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.907	0.988	27.904	0.123	0.123	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.056	0.014	21.403	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.859	0.911	23.553	0.135	0.135	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.039	0.048	16.882	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.909	19.274	0.171	0.171	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.164	0.079	16.660	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	107	LYS	1	1.027	1.033	17.948	0.094	0.094	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.029	-0.008	20.844	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.027	0.011	23.681	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.040	0.000	26.095	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	0.024	26.984	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.038	-0.026	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.014	0.002	25.336	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.061	0.006	27.489	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.072	0.042	24.800	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.005	0.002	21.477	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.910	0.945	23.486	0.065	0.065	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.012	0.034	24.629	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.065	0.022	18.491	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.033	-0.008	20.722	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.035	-0.020	22.270	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.062	-0.028	20.780	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.026	-0.021	16.103	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.024	18.624	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.081	0.037	17.164	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.013	-0.017	20.088	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.994	-0.999	17.848	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.073	0.040	14.824	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.015	0.005	11.409	0.038	0.038	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.786	0.898	14.995	0.112	0.112	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.033	0.008	15.427	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.836	0.915	19.021	0.144	0.144	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.064	0.027	22.705	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.026	-0.013	25.442	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.005	0.005	29.011	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.050	0.025	31.484	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.844	0.908	34.118	0.082	0.082	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.008	0.024	35.177	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.062	0.010	38.064	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.987	0.983	41.529	0.045	0.045	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.002	-0.005	42.878	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.027	0.020	39.817	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.040	-0.014	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.061	0.003	33.053	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.025	0.011	35.369	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.028	0.000	36.396	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.029	0.037	33.664	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.029	31.315	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.065	-0.038	32.134	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.031	0.043	35.437	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.001	-0.016	35.107	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.018	-0.006	29.826	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.014	0.030	35.700	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.005	-0.018	37.632	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.852	-0.930	38.673	-0.084	-0.084	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.876	-0.944	34.851	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.046	-0.025	33.980	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.044	0.020	32.773	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.041	0.027	32.137	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.007	-0.003	28.559	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.025	-0.024	28.055	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.022	0.020	27.567	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.086	-0.082	25.025	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.006	-0.007	23.466	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.810	-0.888	22.608	-0.244	-0.244	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.846	0.918	22.237	0.179	0.179	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.020	-0.012	18.621	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.032	0.022	17.935	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.008	-0.017	17.167	-0.075	-0.075	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.016	-0.005	17.057	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.022	0.009	12.426	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.962	0.986	12.376	0.336	0.336	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.015	-0.011	13.055	-0.056	-0.056	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.045	0.018	7.778	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.018	-0.020	7.713	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.120	-0.064	8.625	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.890	-0.942	10.792	-0.489	-0.489	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.010	0.027	5.054	-0.332	-0.332	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.803	-0.898	7.965	-0.218	-0.218	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.008	-0.013	10.954	0.035	0.035	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.924	-0.963	12.927	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.969	0.986	13.941	0.397	0.397	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.013	-0.015	13.584	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.060	-0.036	16.199	0.035	0.035	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.063	-0.025	18.828	0.033	0.033	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.924	0.986	18.755	0.279	0.279	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.025	-0.005	18.038	0.012	0.012	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.043	-0.011	21.309	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.008	0.005	23.866	0.008	0.008	0.000	0.000	0.000	0.000

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