FMO DATABASE

FMODB ID: 94N32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2155035.787879
FMO2-HF: Nuclear repulsion	2080387.898135
FMO2-HF: Total energy	-74647.889743
FMO2-MP2: Total energy	-74864.441718

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.
-15.429	-13.765	11.964	-6.877	-6.752	-0.05

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 : 0.023 / 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	3	LYS	1	0.826	0.914	3.107	3.685	6.201	-0.002	-1.327	-1.187	0.004
4	A	4	MET	0	-0.011	-0.002	6.478	0.606	0.606	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.015	0.014	9.956	0.245	0.245	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.006	-0.005	12.826	0.112	0.112	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.012	-0.001	16.153	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.054	-0.038	19.759	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.030	-0.008	22.667	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.040	-0.012	26.048	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.054	0.046	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.053	0.017	29.056	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.073	0.025	32.392	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.904	0.956	34.874	0.184	0.184	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.021	-0.025	31.435	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.842	-0.885	30.579	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.907	0.942	30.832	0.188	0.188	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.087	-0.042	31.970	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.892	0.941	31.079	0.174	0.174	0.000	0.000	0.000	0.000
20	A	20	HIS	1	0.751	0.834	28.774	0.256	0.256	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.012	0.002	27.174	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.045	0.023	25.356	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.007	22.364	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.040	-0.022	21.750	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.016	0.022	23.181	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	0.007	20.964	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.008	0.008	16.561	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.789	-0.891	19.740	-0.435	-0.435	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.052	-0.033	22.503	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.023	-0.019	15.683	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.000	-0.005	17.007	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.884	0.957	19.046	0.356	0.356	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.085	-0.051	20.565	0.057	0.057	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.082	-0.043	14.460	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.917	-0.936	17.263	-0.350	-0.350	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.039	-0.007	14.878	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.010	0.002	17.776	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.029	-0.026	18.431	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.040	-0.012	18.031	0.051	0.051	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.815	-0.909	20.242	-0.388	-0.388	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.810	-0.898	16.244	-0.460	-0.460	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.943	0.950	18.856	0.258	0.258	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.014	0.022	14.950	0.070	0.070	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.005	-0.006	13.163	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.796	0.886	18.959	0.360	0.360	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.033	0.001	18.391	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.040	-0.005	20.047	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.016	-0.019	14.029	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.091	0.061	15.790	0.091	0.091	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.064	-0.042	10.323	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.036	0.021	10.683	0.197	0.197	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.030	0.009	4.834	-0.434	-0.434	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.017	-0.009	7.682	0.263	0.263	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.010	-0.008	7.180	-0.207	-0.207	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.034	0.020	3.349	-0.917	-0.320	0.024	-0.146	-0.475	0.000
56	A	56	GLU	-1	-0.851	-0.913	1.827	-16.495	-18.777	11.939	-5.105	-4.553	-0.055
57	A	57	LYS	1	0.846	0.936	3.804	2.130	2.831	0.004	-0.280	-0.424	0.001
58	A	58	VAL	0	0.018	0.005	5.655	-0.980	-0.980	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.014	-0.003	7.216	0.575	0.575	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.025	0.006	11.117	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.017	-0.002	14.313	0.110	0.110	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.801	0.899	17.078	0.444	0.444	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.008	-0.009	19.453	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.013	-0.003	21.774	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.016	0.013	22.757	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.005	25.505	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.057	0.054	25.887	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.037	-0.012	25.698	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.018	-0.002	25.827	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.004	-0.016	21.398	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.006	-0.005	20.296	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.028	0.017	19.907	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.002	0.003	19.089	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.016	0.004	14.903	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.943	0.973	15.100	0.280	0.280	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	0.017	15.308	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.005	-0.005	12.820	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.013	-0.009	10.130	-0.123	-0.123	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.026	-0.029	10.373	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.041	-0.022	10.162	0.054	0.054	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.030	-0.015	6.429	0.099	0.099	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.047	-0.012	6.133	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.018	0.006	6.032	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.734	-0.851	7.003	-0.347	-0.347	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.050	-0.038	8.896	-0.245	-0.245	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.087	-0.072	8.671	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.831	-0.897	4.458	-3.773	-3.641	-0.001	-0.019	-0.113	0.000
88	A	88	LEU	0	-0.064	-0.017	7.298	-0.171	-0.171	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.015	-0.009	10.695	0.155	0.155	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.026	-0.003	13.261	0.022	0.022	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.003	-0.005	16.208	0.060	0.060	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.002	-0.021	19.538	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.695	-0.819	23.270	-0.300	-0.300	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.862	-0.947	26.318	-0.266	-0.266	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.001	-0.018	27.753	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.793	-0.861	30.909	-0.157	-0.157	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.092	0.023	25.976	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.793	-0.908	31.436	-0.170	-0.170	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.016	0.003	31.923	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.020	-0.004	29.656	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.867	0.954	27.714	0.223	0.223	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.050	0.026	21.825	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.827	0.887	24.251	0.266	0.266	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.050	0.046	17.435	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.898	19.717	0.336	0.336	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.154	0.070	17.034	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.891	0.954	18.100	0.235	0.235	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.009	-0.002	20.772	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.056	0.030	23.787	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.044	0.008	26.124	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.008	0.003	27.052	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.013	0.009	30.190	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.021	-0.021	25.246	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.054	0.009	27.273	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.057	0.036	24.799	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.027	0.011	21.306	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.922	0.953	23.350	0.200	0.200	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.024	-0.008	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.048	0.016	18.224	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.013	-0.003	20.396	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.039	-0.016	22.020	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.049	-0.018	20.448	0.026	0.026	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.034	-0.025	15.474	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.029	18.045	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.045	0.021	16.845	0.039	0.039	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.020	-0.019	20.005	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.860	-0.932	18.080	-0.287	-0.287	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.064	0.023	14.775	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.034	-0.015	11.147	0.204	0.204	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.774	0.899	15.126	0.388	0.388	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.032	0.012	15.344	0.048	0.048	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.845	0.920	19.264	0.328	0.328	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.050	0.021	22.982	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.000	-0.004	25.961	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.034	-0.011	29.522	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.061	0.034	32.152	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.782	0.858	34.789	0.158	0.158	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.016	0.012	35.731	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.054	0.015	38.564	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.955	0.962	42.196	0.111	0.111	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.037	0.021	43.199	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.055	0.005	39.659	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.024	-0.023	39.470	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.043	-0.003	32.738	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.032	0.016	35.219	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.058	0.026	36.489	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.037	0.039	34.295	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.017	-0.017	31.504	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.050	-0.030	32.385	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.038	0.042	35.728	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.005	-0.008	35.444	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.012	-0.009	30.044	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.039	-0.014	35.957	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.011	-0.003	37.950	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.869	-0.942	39.192	-0.141	-0.141	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.799	-0.894	34.824	-0.178	-0.178	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.057	-0.033	33.922	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.044	0.039	32.926	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.042	0.022	32.285	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.003	-0.010	29.148	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.013	-0.014	28.299	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.021	0.015	27.513	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.054	-0.043	25.221	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.002	0.002	23.875	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.771	-0.882	22.667	-0.366	-0.366	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.843	0.927	22.409	0.274	0.274	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.022	-0.013	19.017	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.011	0.013	18.146	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.034	-0.024	17.259	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.007	0.004	17.247	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.017	0.003	12.605	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.902	0.941	12.549	0.361	0.361	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.005	0.002	13.206	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.050	0.018	7.582	-0.146	-0.146	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.009	-0.017	7.801	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.102	-0.040	8.813	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.837	-0.909	10.835	-0.234	-0.234	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.015	0.017	5.001	-0.628	-0.628	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.763	-0.865	7.972	-0.278	-0.278	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.024	0.001	11.020	0.019	0.019	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.917	-0.955	13.192	-0.237	-0.237	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.827	0.902	12.386	0.347	0.347	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.022	-0.026	13.604	0.027	0.027	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.067	-0.040	16.334	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.007	0.003	19.040	0.029	0.029	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.936	0.996	18.833	0.285	0.285	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.014	-0.007	18.299	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.068	-0.036	21.758	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.030	0.024	24.267	0.013	0.013	0.000	0.000	0.000	0.000

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