FMO DATABASE

FMODB ID: LZM19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2153007.286227
FMO2-HF: Nuclear repulsion	2078359.918931
FMO2-HF: Total energy	-74647.367296
FMO2-MP2: Total energy	-74863.69159

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.
-17.503	-10.728	6.018	-5.951	-6.841	-0.039

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 : 0.014 / q_NPA : 0.016

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	0.838	0.923	3.233	3.808	6.666	-0.018	-1.470	-1.369	0.005
4	A	4	MET	0	-0.004	0.004	6.278	0.733	0.733	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.013	0.001	9.582	0.235	0.235	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	-0.001	12.549	0.139	0.139	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.028	0.014	15.866	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.047	-0.041	19.366	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.027	-0.006	22.175	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.058	-0.018	25.648	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.073	0.051	26.830	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.025	0.001	28.547	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.060	0.016	31.855	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.937	0.974	34.171	0.184	0.184	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.021	-0.030	31.343	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.904	-0.920	30.686	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.962	0.973	31.064	0.192	0.192	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.076	-0.030	31.735	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.921	0.960	30.925	0.187	0.187	0.000	0.000	0.000	0.000
20	A	20	HIS	1	0.754	0.839	28.469	0.271	0.271	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.009	-0.005	26.876	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.055	0.032	24.821	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	0.002	22.212	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.039	-0.025	21.671	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.020	0.023	23.223	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.005	0.007	20.769	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.009	0.010	16.454	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.792	-0.883	19.700	-0.438	-0.438	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.054	-0.041	22.353	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.005	-0.007	15.693	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	0.003	16.554	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.927	0.982	18.718	0.364	0.364	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.111	-0.076	20.335	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.080	-0.030	13.981	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.922	-0.935	17.196	-0.324	-0.324	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.040	-0.014	14.407	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.023	0.009	17.325	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.049	-0.040	17.721	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.019	-0.012	17.439	0.054	0.054	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.878	-0.929	19.165	-0.371	-0.371	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.811	-0.906	15.727	-0.425	-0.425	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.964	0.963	18.849	0.202	0.202	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.030	0.010	14.902	0.062	0.062	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.029	-0.021	12.688	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.867	0.947	18.445	0.325	0.325	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.013	-0.012	18.031	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.077	-0.030	19.776	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.011	-0.020	13.443	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.080	0.062	15.121	0.092	0.092	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.060	-0.037	9.664	-0.135	-0.135	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.035	0.012	9.902	0.228	0.228	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.018	0.005	4.373	-0.585	-0.467	-0.001	-0.012	-0.104	0.000
53	A	53	ILE	0	-0.027	-0.005	7.653	0.277	0.277	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.015	0.006	7.387	-0.177	-0.177	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.022	0.005	3.192	-0.910	-0.218	0.031	-0.165	-0.558	0.000
56	A	56	GLU	-1	-0.860	-0.928	2.032	-17.262	-15.133	6.002	-3.868	-4.264	-0.045
57	A	57	LYS	1	0.856	0.956	3.490	1.766	2.611	0.005	-0.337	-0.513	0.001
58	A	58	VAL	0	0.025	0.006	5.258	-1.031	-1.122	-0.001	-0.012	0.104	0.000
59	A	59	TYR	0	0.019	-0.001	6.485	0.682	0.682	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.007	-0.006	10.635	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.037	-0.007	13.707	0.125	0.125	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.823	0.921	16.434	0.448	0.448	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.005	-0.004	18.881	0.040	0.040	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.003	-0.018	21.150	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.041	0.025	22.546	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.019	-0.003	25.245	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.070	0.051	25.387	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.049	-0.019	25.525	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.006	-0.005	25.584	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.015	-0.020	21.120	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	-0.005	19.970	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.015	0.009	19.643	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.051	0.021	18.860	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.006	-0.002	14.682	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.951	0.972	14.894	0.270	0.270	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.010	0.027	15.258	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.001	-0.012	12.568	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.032	-0.022	10.056	-0.118	-0.118	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.012	-0.012	10.583	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.070	-0.034	9.991	0.068	0.068	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.015	6.417	0.105	0.105	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.031	0.005	6.198	-0.222	-0.222	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.033	-0.009	5.948	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.736	-0.858	7.077	-0.422	-0.422	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.025	-0.019	8.613	-0.284	-0.284	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.085	-0.069	8.579	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.863	-0.916	4.022	-4.884	-4.660	0.000	-0.087	-0.137	0.000
88	A	88	LEU	0	-0.075	-0.018	7.102	-0.177	-0.177	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.025	-0.018	10.466	0.179	0.179	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.026	0.001	13.060	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.004	-0.007	16.117	0.059	0.059	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.016	-0.041	19.123	0.023	0.023	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.683	-0.806	22.762	-0.322	-0.322	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.872	-0.944	26.353	-0.295	-0.295	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	-0.032	27.443	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.796	-0.862	30.470	-0.175	-0.175	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.054	0.023	26.104	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.837	-0.926	31.558	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.021	0.004	31.792	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.013	0.003	29.341	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.901	0.977	28.116	0.230	0.230	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.038	0.014	21.680	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.835	0.882	23.685	0.289	0.289	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.040	0.056	16.971	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.895	19.451	0.389	0.389	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.161	0.071	16.866	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.996	1.018	18.097	0.261	0.261	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.020	-0.002	20.800	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.031	0.013	23.475	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.034	-0.004	25.837	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	0.023	26.701	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.012	-0.011	30.023	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.008	-0.010	25.132	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.056	0.009	27.181	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.076	0.040	24.515	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.001	0.000	21.141	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.926	0.954	23.035	0.214	0.214	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.006	0.006	23.887	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.055	0.024	17.963	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.034	-0.007	20.022	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.036	-0.017	21.649	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.045	-0.021	20.208	0.033	0.033	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.023	-0.019	15.051	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	0.026	17.716	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.076	0.035	16.540	0.034	0.034	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.029	-0.020	19.525	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.953	-0.987	17.749	-0.336	-0.336	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.086	0.042	14.519	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.028	-0.014	11.391	0.228	0.228	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.774	0.903	15.116	0.424	0.424	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.037	0.006	15.339	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.846	0.917	19.184	0.356	0.356	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.066	0.028	22.877	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.025	-0.007	25.602	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.000	0.001	29.128	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.054	0.029	31.660	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.780	0.859	34.305	0.177	0.177	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.024	0.012	35.328	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.059	0.014	38.229	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.986	0.982	41.614	0.118	0.118	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.005	-0.002	42.896	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.034	0.014	39.852	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.037	-0.026	39.558	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.063	0.002	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.027	0.014	35.306	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.046	0.022	36.329	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.029	0.037	33.788	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.002	-0.012	31.260	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.066	-0.037	32.112	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.036	0.044	35.457	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.003	-0.017	35.303	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.023	-0.002	29.897	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.013	0.001	35.866	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.037	0.002	37.775	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.904	-0.949	38.797	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.845	-0.922	34.988	-0.185	-0.185	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.043	-0.021	34.097	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.039	0.023	32.884	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.042	0.027	32.228	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.012	-0.004	28.795	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.021	-0.024	28.168	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.013	0.013	27.652	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.078	-0.068	25.282	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.004	-0.003	23.620	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.787	-0.870	22.697	-0.371	-0.371	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.833	0.909	22.290	0.297	0.297	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.029	-0.018	18.828	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.034	0.025	18.020	-0.086	-0.086	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.033	-0.022	17.209	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.004	0.011	17.071	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.027	0.011	12.535	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.927	0.966	12.414	0.383	0.383	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.016	-0.012	13.021	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.065	0.021	7.602	-0.184	-0.184	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.014	-0.019	7.759	-0.133	-0.133	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.108	-0.046	8.542	-0.092	-0.092	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.846	-0.920	10.658	-0.310	-0.310	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.001	0.016	5.106	-0.663	-0.663	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.773	-0.881	7.929	-0.312	-0.312	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.019	-0.006	10.965	0.058	0.058	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.922	-0.960	13.007	-0.285	-0.285	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.883	0.941	12.770	0.421	0.421	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.031	-0.026	13.611	0.021	0.021	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.058	-0.038	16.234	0.039	0.039	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.038	-0.010	18.898	0.041	0.041	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.927	0.986	18.727	0.331	0.331	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.016	-0.006	18.256	0.018	0.018	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.044	-0.016	21.202	0.021	0.021	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.007	0.015	23.941	0.022	0.022	0.000	0.000	0.000	0.000

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