FMO DATABASE

FMODB ID: 5JZ6Z

Calculation Name: 2PJU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJU

Chain ID: A

ChEMBL ID:

UniProt ID: P77743

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1884342.960195
FMO2-HF: Nuclear repulsion	1813549.957684
FMO2-HF: Total energy	-70793.002511
FMO2-MP2: Total energy	-71001.90836

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:11:LYS)

Summations of interaction energy for fragment #1(A:11:LYS)

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.
-155.566	-152.784	29.715	-13.476	-19.025	-0.172

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.930

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	13	VAL	0	-0.044	-0.020	3.472	-10.212	-8.203	0.025	-1.002	-1.032	0.003
4	A	14	ILE	0	0.022	0.007	6.013	5.283	5.283	0.000	0.000	0.000	0.000
5	A	15	TRP	0	0.019	0.003	8.405	0.336	0.336	0.000	0.000	0.000	0.000
6	A	16	THR	0	0.019	0.020	11.030	1.651	1.651	0.000	0.000	0.000	0.000
7	A	17	VAL	0	-0.006	-0.009	13.596	0.557	0.557	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.038	-0.017	16.954	0.482	0.482	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.036	0.001	19.275	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	20	THR	0	0.052	0.015	21.719	-0.170	-0.170	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.949	0.964	21.446	10.806	10.806	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.017	0.001	18.845	-0.361	-0.361	0.000	0.000	0.000	0.000
13	A	23	PHE	0	-0.023	-0.007	16.312	-1.130	-1.130	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.849	-0.911	16.444	-15.931	-15.931	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.003	0.006	16.841	-0.768	-0.768	0.000	0.000	0.000	0.000
16	A	26	PHE	0	-0.029	-0.047	13.757	-0.899	-0.899	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.785	0.882	12.316	16.029	16.029	0.000	0.000	0.000	0.000
18	A	28	ASP	-1	-0.862	-0.916	12.019	-19.851	-19.851	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.018	-0.018	12.374	-0.807	-0.807	0.000	0.000	0.000	0.000
20	A	30	SER	0	0.031	0.008	8.185	-0.586	-0.586	0.000	0.000	0.000	0.000
21	A	31	LEU	0	-0.007	0.007	7.388	-4.773	-4.773	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.836	-0.867	8.541	-23.200	-23.200	0.000	0.000	0.000	0.000
23	A	33	PHE	0	-0.037	-0.038	6.772	0.502	0.502	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.801	-0.887	3.525	-58.206	-57.634	0.001	-0.238	-0.335	-0.001
25	A	35	HIS	0	-0.058	-0.022	1.815	-47.662	-49.797	10.655	-4.573	-3.947	-0.058
26	A	36	LEU	0	-0.042	-0.031	2.534	-4.018	-1.980	1.747	-1.527	-2.259	-0.025
27	A	37	ALA	0	-0.003	-0.016	2.400	0.911	2.821	2.758	-1.449	-3.219	-0.016
28	A	38	ASN	0	-0.040	-0.006	1.777	-51.465	-53.740	14.512	-4.489	-7.749	-0.074
29	A	39	ILE	0	0.060	0.029	3.489	11.742	12.090	0.017	-0.080	-0.286	-0.001
30	A	40	THR	0	-0.054	-0.022	6.651	1.533	1.533	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.020	0.022	9.662	1.330	1.330	0.000	0.000	0.000	0.000
32	A	42	ILE	0	-0.010	-0.013	12.859	1.090	1.090	0.000	0.000	0.000	0.000
33	A	43	GLN	0	0.003	0.000	16.166	0.709	0.709	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.053	-0.029	19.305	0.934	0.934	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.049	0.010	21.695	-0.341	-0.341	0.000	0.000	0.000	0.000
36	A	46	PHE	0	0.006	-0.008	23.914	0.296	0.296	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.881	-0.940	25.075	-10.871	-10.871	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.974	0.992	25.358	10.925	10.925	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.029	0.025	20.983	-0.402	-0.402	0.000	0.000	0.000	0.000
40	A	50	VAL	0	0.009	0.004	21.217	-0.553	-0.553	0.000	0.000	0.000	0.000
41	A	51	THR	0	-0.027	-0.025	22.256	-0.175	-0.175	0.000	0.000	0.000	0.000
42	A	52	TYR	0	0.007	0.001	16.229	-0.348	-0.348	0.000	0.000	0.000	0.000
43	A	53	ILE	0	0.033	0.011	16.665	-0.552	-0.552	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.894	0.940	17.964	12.239	12.239	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.926	0.959	20.001	12.623	12.623	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.838	0.928	11.717	24.961	24.961	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.026	-0.025	13.887	-0.626	-0.626	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.049	-0.006	16.193	0.200	0.200	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.057	-0.025	15.996	0.751	0.751	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.847	-0.900	10.965	-25.967	-25.967	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.830	0.894	3.438	37.792	38.107	0.000	-0.118	-0.198	0.000
52	A	62	CYS	0	-0.019	-0.021	9.607	-2.187	-2.187	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.777	-0.847	6.301	-31.934	-31.934	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.013	0.002	9.675	2.125	2.125	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.002	-0.003	11.171	-1.434	-1.434	0.000	0.000	0.000	0.000
56	A	66	ILE	0	0.002	0.025	11.336	0.808	0.808	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.023	0.011	15.025	0.142	0.142	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.055	0.036	18.655	0.134	0.134	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.015	0.019	21.849	0.266	0.266	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.066	0.019	25.351	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	71	ASN	0	0.045	0.023	21.559	0.361	0.361	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.063	0.010	21.624	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.007	-0.006	22.378	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	74	TYR	0	-0.013	-0.005	25.103	0.103	0.103	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.013	-0.008	19.822	0.109	0.109	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.915	0.951	19.606	14.767	14.767	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.034	-0.013	22.156	0.174	0.174	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.883	0.952	23.941	11.613	11.613	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.036	0.002	18.638	0.065	0.065	0.000	0.000	0.000	0.000
70	A	80	SER	0	0.030	0.015	20.055	0.067	0.067	0.000	0.000	0.000	0.000
71	A	81	VAL	0	0.008	0.013	13.770	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	82	PRO	0	0.038	0.021	13.967	0.851	0.851	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.014	0.003	15.036	-1.004	-1.004	0.000	0.000	0.000	0.000
74	A	84	ILE	0	0.021	0.013	13.837	1.283	1.283	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.063	-0.025	16.757	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.057	0.011	16.950	0.466	0.466	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.945	0.955	20.833	12.406	12.406	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.034	0.028	24.556	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	89	SER	0	0.042	0.032	26.031	0.553	0.553	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.060	0.009	28.302	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	91	TYR	0	0.042	0.023	27.425	0.187	0.187	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.808	-0.885	24.347	-13.386	-13.386	0.000	0.000	0.000	0.000
83	A	93	VAL	0	0.037	0.023	27.185	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.002	-0.001	29.588	0.107	0.107	0.000	0.000	0.000	0.000
85	A	95	GLN	0	-0.058	-0.018	26.293	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	96	PHE	0	0.021	0.000	23.883	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.028	0.009	28.385	0.136	0.136	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.023	-0.023	32.115	0.181	0.181	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.911	0.963	26.876	11.792	11.792	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.008	0.013	30.390	0.091	0.091	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.010	0.006	31.872	0.254	0.254	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.832	0.893	34.400	8.748	8.748	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.022	-0.005	35.266	0.128	0.128	0.000	0.000	0.000	0.000
94	A	104	THR	0	0.035	0.013	36.947	0.165	0.165	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.084	-0.028	38.866	0.232	0.232	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.028	0.009	40.870	0.029	0.029	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.024	0.001	35.597	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.072	0.045	37.675	0.212	0.212	0.000	0.000	0.000	0.000
99	A	109	VAL	0	-0.075	-0.041	33.521	-0.341	-0.341	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.049	0.029	34.698	0.226	0.226	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.057	-0.064	31.755	-0.332	-0.332	0.000	0.000	0.000	0.000
102	A	112	TYR	0	-0.047	-0.019	31.924	0.161	0.161	0.000	0.000	0.000	0.000
103	A	113	GLN	0	-0.018	-0.012	33.883	-0.372	-0.372	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.938	-0.963	34.165	-8.908	-8.908	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.021	0.036	35.353	-0.275	-0.275	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.037	0.013	30.842	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	117	PRO	0	0.064	0.025	34.339	0.128	0.128	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.001	-0.003	33.161	0.163	0.163	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.037	0.017	33.334	0.049	0.049	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.006	0.011	36.055	0.248	0.248	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.015	-0.014	38.469	0.230	0.230	0.000	0.000	0.000	0.000
112	A	122	PHE	0	0.036	0.014	36.746	0.174	0.174	0.000	0.000	0.000	0.000
113	A	123	GLN	0	0.018	-0.003	39.203	0.000	0.000	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.899	0.942	41.329	7.420	7.420	0.000	0.000	0.000	0.000
115	A	125	THR	0	-0.046	-0.017	42.064	0.188	0.188	0.000	0.000	0.000	0.000
116	A	126	PHE	0	-0.038	-0.032	39.671	0.123	0.123	0.000	0.000	0.000	0.000
117	A	127	ASN	0	-0.034	0.006	43.543	0.031	0.031	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.025	0.028	38.938	0.048	0.048	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.882	0.942	42.169	7.462	7.462	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.005	-0.001	36.424	-0.184	-0.184	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.802	-0.876	40.136	-7.438	-7.438	0.000	0.000	0.000	0.000
122	A	132	GLN	0	-0.070	-0.050	37.582	-0.324	-0.324	0.000	0.000	0.000	0.000
123	A	133	ARG	1	0.813	0.871	38.532	7.593	7.593	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.032	-0.012	37.534	-0.206	-0.206	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.003	0.001	32.496	0.046	0.046	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.029	-0.019	36.938	-0.283	-0.283	0.000	0.000	0.000	0.000
127	A	137	THR	0	-0.058	-0.063	36.558	-0.289	-0.289	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.814	-0.907	36.514	-8.778	-8.778	0.000	0.000	0.000	0.000
129	A	139	GLU	-1	-0.914	-0.959	38.031	-7.218	-7.218	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.751	-0.837	39.857	-7.860	-7.860	0.000	0.000	0.000	0.000
131	A	141	ALA	0	-0.018	-0.020	36.780	0.054	0.054	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.846	0.905	37.668	8.400	8.400	0.000	0.000	0.000	0.000
133	A	143	GLY	0	0.037	0.032	40.794	0.089	0.089	0.000	0.000	0.000	0.000
134	A	144	GLN	0	-0.013	-0.021	40.139	0.064	0.064	0.000	0.000	0.000	0.000
135	A	145	ILE	0	-0.004	-0.004	36.501	0.027	0.027	0.000	0.000	0.000	0.000
136	A	146	ASN	0	-0.015	-0.010	40.625	0.015	0.015	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.869	-0.917	44.134	-6.896	-6.896	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.039	-0.020	39.254	0.047	0.047	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.884	0.932	42.207	7.644	7.644	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.048	-0.026	43.914	0.105	0.105	0.000	0.000	0.000	0.000
141	A	151	ASN	0	-0.040	-0.009	45.093	0.062	0.062	0.000	0.000	0.000	0.000
142	A	152	GLY	0	0.003	0.010	45.998	0.031	0.031	0.000	0.000	0.000	0.000
143	A	153	THR	0	-0.081	-0.035	39.704	-0.131	-0.131	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.783	-0.888	39.410	-7.913	-7.913	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.018	-0.001	34.886	-0.189	-0.189	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.027	0.009	34.880	0.149	0.149	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.030	-0.011	30.096	-0.333	-0.333	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.070	0.014	30.354	0.292	0.292	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.001	0.005	27.228	-0.428	-0.428	0.000	0.000	0.000	0.000
150	A	160	GLY	0	-0.006	0.002	27.322	0.181	0.181	0.000	0.000	0.000	0.000
151	A	161	LEU	0	0.086	0.047	27.949	0.103	0.103	0.000	0.000	0.000	0.000
152	A	162	ILE	0	-0.007	0.008	31.555	0.207	0.207	0.000	0.000	0.000	0.000
153	A	163	THR	0	-0.043	-0.031	28.741	0.062	0.062	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.815	-0.890	29.708	-10.872	-10.872	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.025	0.009	32.219	0.242	0.242	0.000	0.000	0.000	0.000
156	A	166	ALA	0	-0.015	-0.009	34.258	0.264	0.264	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.844	-0.924	31.731	-9.663	-9.663	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.954	-0.968	35.166	-8.604	-8.604	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.032	0.001	37.615	0.272	0.272	0.000	0.000	0.000	0.000
160	A	170	GLY	0	0.001	0.001	38.769	0.266	0.266	0.000	0.000	0.000	0.000
161	A	171	MET	0	-0.133	-0.044	37.857	0.175	0.175	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.002	-0.002	32.705	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.029	0.015	31.882	0.120	0.120	0.000	0.000	0.000	0.000
164	A	174	ILE	0	-0.074	-0.039	28.928	-0.344	-0.344	0.000	0.000	0.000	0.000
165	A	175	PHE	0	0.010	-0.018	21.809	0.039	0.039	0.000	0.000	0.000	0.000
166	A	176	ILE	0	-0.042	-0.035	26.329	-0.164	-0.164	0.000	0.000	0.000	0.000
167	A	177	TYR	0	-0.061	-0.023	21.381	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	178	SER	0	0.043	0.007	22.359	-0.385	-0.385	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.057	0.008	18.396	-0.567	-0.567	0.000	0.000	0.000	0.000
170	A	180	ALA	0	-0.016	-0.001	17.694	-0.993	-0.993	0.000	0.000	0.000	0.000
171	A	181	THR	0	-0.002	-0.020	18.797	-0.723	-0.723	0.000	0.000	0.000	0.000
172	A	182	VAL	0	-0.015	-0.005	14.529	-0.441	-0.441	0.000	0.000	0.000	0.000
173	A	183	ARG	1	0.819	0.867	13.995	18.347	18.347	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.053	-0.037	14.012	-1.058	-1.058	0.000	0.000	0.000	0.000
175	A	185	ALA	0	0.017	0.015	15.339	-0.382	-0.382	0.000	0.000	0.000	0.000
176	A	186	PHE	0	0.010	-0.009	9.330	-0.894	-0.894	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.015	-0.013	10.464	-1.905	-1.905	0.000	0.000	0.000	0.000
178	A	188	ASP	-1	-0.826	-0.897	12.303	-17.876	-17.876	0.000	0.000	0.000	0.000
179	A	189	ALA	0	-0.049	-0.023	10.219	0.329	0.329	0.000	0.000	0.000	0.000
180	A	190	LEU	0	-0.017	0.007	5.656	-0.753	-0.753	0.000	0.000	0.000	0.000
181	A	191	ASP	-1	-0.799	-0.889	8.937	-20.561	-20.561	0.000	0.000	0.000	0.000
182	A	192	MET	0	-0.059	-0.020	11.394	1.100	1.100	0.000	0.000	0.000	0.000
183	A	193	THR	0	-0.035	-0.051	6.899	0.263	0.263	0.000	0.000	0.000	0.000
184	A	194	ARG	1	0.806	0.893	9.048	22.618	22.618	0.000	0.000	0.000	0.000
185	A	195	MET	0	-0.081	-0.037	9.728	1.159	1.159	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.048	0.004	11.216	1.510	1.510	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)