FMO DATABASE

FMODB ID: JQLY9

Calculation Name: 2PAQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PAQ

Chain ID: A

ChEMBL ID:

UniProt ID: P76491

Base Structure: X-ray

Registration Date: 2023-09-21

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1879849.494094
FMO2-HF: Nuclear repulsion	1808337.303937
FMO2-HF: Total energy	-71512.190157
FMO2-MP2: Total energy	-71718.957274

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-54.295	-52.689	-0.008	-0.76	-0.838	0.003

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.962

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	4	SER	0	0.029	0.000	3.824	2.505	4.111	-0.008	-0.760	-0.838	0.003
4	A	5	HIS	0	0.021	-0.003	6.166	0.586	0.586	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.059	0.040	9.362	1.992	1.992	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.085	0.028	11.391	1.311	1.311	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.045	-0.015	12.373	1.346	1.346	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.018	-0.039	12.437	1.990	1.990	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.089	0.054	15.194	1.044	1.044	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.039	-0.013	17.219	1.420	1.420	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.948	0.969	17.569	16.130	16.130	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.074	0.043	20.776	0.521	0.521	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.855	0.926	21.596	14.593	14.593	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.110	-0.056	22.371	0.329	0.329	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.001	0.033	22.914	0.235	0.235	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.040	-0.028	27.022	0.221	0.221	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.957	0.977	30.352	9.388	9.388	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.111	-0.057	32.976	0.294	0.294	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.051	0.024	33.697	0.194	0.194	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.067	-0.037	36.131	0.101	0.101	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.004	0.016	39.465	0.148	0.148	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.855	0.924	40.441	6.648	6.648	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.039	-0.009	38.490	0.016	0.016	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.024	-0.026	41.304	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.815	0.872	34.106	8.955	8.955	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.006	0.001	34.768	0.091	0.091	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.778	-0.864	33.044	-8.885	-8.885	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.039	0.016	28.556	-0.309	-0.309	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.089	0.024	25.772	0.181	0.181	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.052	-0.002	25.484	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.863	-0.918	26.800	-9.629	-9.629	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.014	0.011	30.171	0.263	0.263	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.027	0.008	26.408	0.135	0.135	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.041	-0.010	27.857	0.033	0.033	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.025	0.013	29.354	0.196	0.196	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.066	0.014	30.513	0.233	0.233	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.006	-0.011	28.203	0.180	0.180	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.052	-0.022	30.255	0.224	0.224	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.012	0.001	33.206	0.232	0.232	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.025	0.007	31.723	0.219	0.219	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.022	-0.008	31.901	0.049	0.049	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.014	0.006	33.642	0.190	0.190	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.023	-0.009	36.938	0.252	0.252	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.019	0.012	34.680	0.175	0.175	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.022	-0.015	36.695	0.171	0.171	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.000	-0.003	38.308	0.220	0.220	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.821	0.918	38.794	7.653	7.653	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.019	-0.018	36.504	0.233	0.233	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.870	0.955	40.871	7.300	7.300	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.863	0.916	43.383	6.462	6.462	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.011	-0.002	44.443	0.152	0.152	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.002	0.012	44.944	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.003	0.007	40.604	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.038	-0.030	37.849	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.019	0.015	34.273	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.045	0.034	29.054	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.030	0.005	31.022	-0.200	-0.200	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.834	-0.928	28.162	-9.423	-9.423	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.911	0.958	21.854	11.367	11.367	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.021	0.017	26.803	-0.311	-0.311	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.001	0.003	28.217	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.008	0.001	21.000	-0.231	-0.231	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.032	-0.017	23.770	-0.404	-0.404	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.026	0.020	25.367	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.081	-0.044	23.338	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.074	-0.044	17.040	-0.662	-0.662	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.049	0.001	22.686	0.136	0.136	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.782	-0.894	25.125	-10.444	-10.444	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.015	-0.016	19.488	-0.259	-0.259	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.023	-0.012	19.721	-0.520	-0.520	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.858	-0.935	20.788	-10.807	-10.807	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.101	-0.049	17.833	0.067	0.067	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.131	-0.071	16.086	-0.449	-0.449	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.027	-0.008	20.176	0.013	0.013	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.055	-0.013	23.814	0.377	0.377	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.827	-0.916	26.008	-9.461	-9.461	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.060	-0.031	29.059	0.218	0.218	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.026	0.013	31.482	0.131	0.131	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	-0.023	34.820	0.105	0.105	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.016	0.022	35.449	0.270	0.270	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.020	-0.018	33.317	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.880	-0.942	30.120	-9.342	-9.342	0.000	0.000	0.000	0.000
83	A	93	TYR	0	0.024	-0.007	27.547	-0.259	-0.259	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.830	0.903	28.408	9.450	9.450	0.000	0.000	0.000	0.000
85	A	95	ALA	0	0.020	0.014	27.138	-0.344	-0.344	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.001	-0.011	25.097	-0.418	-0.418	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.781	-0.845	23.659	-10.631	-10.631	0.000	0.000	0.000	0.000
88	A	98	LYS	1	1.001	0.995	22.652	10.398	10.398	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.060	-0.031	20.216	-0.541	-0.541	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.011	0.003	19.033	-0.744	-0.744	0.000	0.000	0.000	0.000
91	A	101	GLN	0	0.039	-0.005	17.876	-0.801	-0.801	0.000	0.000	0.000	0.000
92	A	102	GLN	0	-0.023	0.000	14.888	-0.169	-0.169	0.000	0.000	0.000	0.000
93	A	103	LYS	1	0.854	0.925	13.744	15.838	15.838	0.000	0.000	0.000	0.000
94	A	104	LEU	0	0.017	0.007	13.101	-1.373	-1.373	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.022	-0.002	12.681	-1.415	-1.415	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.859	-0.923	11.003	-18.242	-18.242	0.000	0.000	0.000	0.000
97	A	107	MET	0	-0.076	-0.024	8.453	-2.186	-2.186	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.024	0.026	7.653	-3.101	-3.101	0.000	0.000	0.000	0.000
99	A	109	PRO	0	-0.018	-0.008	4.879	-0.728	-0.728	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.851	-0.931	6.316	-20.850	-20.850	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.971	-0.986	7.466	-23.164	-23.164	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.008	0.007	9.259	1.113	1.113	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.846	0.920	8.132	23.570	23.570	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.878	-0.945	12.220	-15.438	-15.438	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.023	-0.005	14.626	0.932	0.932	0.000	0.000	0.000	0.000
106	A	116	PHE	0	-0.014	-0.029	12.820	0.584	0.584	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.001	0.004	15.728	0.519	0.519	0.000	0.000	0.000	0.000
108	A	118	PRO	0	-0.042	-0.037	16.994	0.503	0.503	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.048	-0.014	18.263	0.576	0.576	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.056	-0.013	16.769	0.138	0.138	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.851	-0.920	20.129	-11.451	-11.451	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.802	-0.890	22.249	-10.777	-10.777	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.107	-0.055	21.584	0.662	0.662	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.019	0.002	23.729	0.198	0.198	0.000	0.000	0.000	0.000
115	A	125	TYR	0	-0.071	-0.033	24.733	0.460	0.460	0.000	0.000	0.000	0.000
116	A	126	SER	0	0.028	-0.012	28.244	0.278	0.278	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.905	-0.967	31.468	-8.345	-8.345	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.849	-0.932	34.402	-7.558	-7.558	0.000	0.000	0.000	0.000
119	A	129	GLU	-1	-0.850	-0.902	29.460	-9.715	-9.715	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.877	0.934	28.798	9.557	9.557	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.074	-0.040	32.062	0.036	0.036	0.000	0.000	0.000	0.000
122	A	132	LEU	0	0.028	0.018	34.096	0.084	0.084	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.031	0.026	29.290	0.058	0.058	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.971	0.986	32.544	8.307	8.307	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.004	0.035	34.716	0.244	0.244	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.056	0.033	33.864	0.128	0.128	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.854	-0.923	32.769	-8.841	-8.841	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.043	-0.023	34.659	0.103	0.103	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.011	-0.004	38.245	0.159	0.159	0.000	0.000	0.000	0.000
130	A	140	CYS	0	-0.031	0.000	35.450	0.111	0.111	0.000	0.000	0.000	0.000
131	A	141	ALA	0	0.005	0.006	36.890	0.043	0.043	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.021	-0.043	38.276	0.136	0.136	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.006	-0.002	39.196	0.150	0.150	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.843	0.937	37.857	8.217	8.217	0.000	0.000	0.000	0.000
135	A	145	CYS	0	-0.083	-0.046	40.478	0.120	0.120	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.000	-0.003	43.379	0.156	0.156	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.919	-0.957	40.495	-7.671	-7.671	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.774	-0.851	41.407	-7.396	-7.396	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.028	-0.028	44.777	0.145	0.145	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.029	0.002	47.750	0.153	0.153	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.020	0.003	46.369	0.086	0.086	0.000	0.000	0.000	0.000
142	A	152	GLY	0	-0.025	-0.010	48.331	0.033	0.033	0.000	0.000	0.000	0.000
143	A	153	ASN	0	-0.112	-0.078	44.279	0.220	0.220	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.036	-0.007	47.831	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.833	-0.900	45.251	-6.835	-6.835	0.000	0.000	0.000	0.000
146	A	156	PHE	0	0.028	0.001	39.963	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.007	0.010	45.574	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	158	LEU	0	0.032	0.018	46.828	0.002	0.002	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.029	-0.010	42.317	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	160	LYS	1	0.895	0.938	44.157	6.236	6.236	0.000	0.000	0.000	0.000
151	A	161	THR	0	0.004	-0.001	45.952	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.897	0.941	39.353	7.438	7.438	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.010	-0.009	39.389	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.727	-0.844	43.446	-6.338	-6.338	0.000	0.000	0.000	0.000
155	A	165	ALA	0	-0.021	0.007	46.228	0.055	0.055	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.074	-0.045	39.746	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	167	LEU	0	-0.006	-0.014	41.384	-0.100	-0.100	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.814	-0.913	43.861	-6.148	-6.148	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.062	-0.020	43.612	0.018	0.018	0.000	0.000	0.000	0.000
160	A	170	ARG	1	0.775	0.879	36.193	7.870	7.870	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.827	0.900	42.359	6.030	6.030	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.028	-0.034	41.691	0.024	0.024	0.000	0.000	0.000	0.000
163	A	173	GLN	0	0.036	0.006	44.595	0.169	0.169	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.832	-0.918	40.171	-7.172	-7.172	0.000	0.000	0.000	0.000
165	A	175	MET	0	-0.008	0.007	41.219	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	176	ASP	-1	-0.801	-0.866	43.377	-6.265	-6.265	0.000	0.000	0.000	0.000
167	A	177	TYR	0	-0.008	-0.020	44.818	0.122	0.122	0.000	0.000	0.000	0.000
168	A	178	PHE	0	0.008	-0.005	39.986	0.013	0.013	0.000	0.000	0.000	0.000
169	A	179	MET	0	-0.001	-0.013	44.215	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.915	-0.956	46.453	-5.909	-5.909	0.000	0.000	0.000	0.000
171	A	181	ILE	0	-0.128	-0.057	46.669	0.081	0.081	0.000	0.000	0.000	0.000
172	A	182	PHE	0	-0.034	-0.032	43.428	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.014	0.001	43.637	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.035	0.028	46.048	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	185	SER	0	0.004	0.013	46.900	0.109	0.109	0.000	0.000	0.000	0.000
176	A	186	PHE	0	-0.054	0.015	40.785	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	187	HIS	0	-0.092	-0.071	46.438	0.150	0.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)