FMO DATABASE

FMODB ID: R9K98

Calculation Name: 4LEU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LEU

Chain ID: A

ChEMBL ID:

UniProt ID: Q9STF9

Base Structure: X-ray

Registration Date: 2023-06-26

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2012128.822783
FMO2-HF: Nuclear repulsion	1936737.327194
FMO2-HF: Total energy	-75391.495589
FMO2-MP2: Total energy	-75609.930267

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:71:LYS)

Summations of interaction energy for fragment #1(A:71: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.
-93.018	-90.252	-0.029	-0.99	-1.749	0.002

Interaction energy analysis for fragmet #1(A:71:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.986 / q_NPA : 0.986

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	73	ILE	0	0.019	0.014	3.364	-3.048	-0.432	-0.027	-0.982	-1.608	0.002
4	A	74	GLY	0	0.053	0.038	6.248	3.233	3.233	0.000	0.000	0.000	0.000
5	A	75	LYS	1	0.996	0.970	9.538	17.759	17.759	0.000	0.000	0.000	0.000
6	A	76	GLU	-1	-0.815	-0.883	13.065	-16.999	-16.999	0.000	0.000	0.000	0.000
7	A	77	ALA	0	0.061	0.029	8.809	0.640	0.640	0.000	0.000	0.000	0.000
8	A	78	LEU	0	0.002	0.002	9.506	0.300	0.300	0.000	0.000	0.000	0.000
9	A	79	PHE	0	-0.020	-0.006	11.547	1.167	1.167	0.000	0.000	0.000	0.000
10	A	80	VAL	0	0.031	0.011	13.365	1.121	1.121	0.000	0.000	0.000	0.000
11	A	81	ILE	0	0.004	0.011	8.564	0.789	0.789	0.000	0.000	0.000	0.000
12	A	82	LEU	0	-0.011	-0.014	13.189	1.001	1.001	0.000	0.000	0.000	0.000
13	A	83	GLY	0	-0.028	-0.011	15.670	1.122	1.122	0.000	0.000	0.000	0.000
14	A	84	LEU	0	-0.009	-0.012	14.018	0.929	0.929	0.000	0.000	0.000	0.000
15	A	85	LYS	1	0.847	0.897	13.349	21.679	21.679	0.000	0.000	0.000	0.000
16	A	86	ARG	1	0.902	0.967	17.470	14.808	14.808	0.000	0.000	0.000	0.000
17	A	87	LEU	0	-0.054	-0.035	20.626	0.795	0.795	0.000	0.000	0.000	0.000
18	A	88	LYS	1	0.844	0.921	18.235	16.681	16.681	0.000	0.000	0.000	0.000
19	A	89	GLU	-1	-0.875	-0.945	21.171	-13.226	-13.226	0.000	0.000	0.000	0.000
20	A	90	ASP	-1	-0.841	-0.884	24.740	-10.467	-10.467	0.000	0.000	0.000	0.000
21	A	91	ASP	-1	-0.815	-0.936	25.170	-12.696	-12.696	0.000	0.000	0.000	0.000
22	A	92	GLU	-1	-0.923	-0.935	26.349	-10.162	-10.162	0.000	0.000	0.000	0.000
23	A	93	LYS	1	0.780	0.844	26.205	10.381	10.381	0.000	0.000	0.000	0.000
24	A	94	LEU	0	-0.005	0.007	19.465	-0.431	-0.431	0.000	0.000	0.000	0.000
25	A	95	ASP	-1	-0.779	-0.866	22.496	-12.565	-12.565	0.000	0.000	0.000	0.000
26	A	96	LYS	1	0.933	0.968	24.370	11.250	11.250	0.000	0.000	0.000	0.000
27	A	97	PHE	0	-0.026	0.000	17.677	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	98	ILE	0	0.046	0.018	18.799	-0.521	-0.521	0.000	0.000	0.000	0.000
29	A	99	LYS	1	0.804	0.877	20.744	11.443	11.443	0.000	0.000	0.000	0.000
30	A	100	THR	0	-0.093	-0.046	23.171	0.454	0.454	0.000	0.000	0.000	0.000
31	A	101	HIS	0	-0.022	-0.037	18.807	0.062	0.062	0.000	0.000	0.000	0.000
32	A	102	VAL	0	0.013	0.016	15.400	-0.801	-0.801	0.000	0.000	0.000	0.000
33	A	103	PHE	0	0.032	0.008	17.010	-0.682	-0.682	0.000	0.000	0.000	0.000
34	A	104	ARG	1	0.845	0.916	18.097	15.730	15.730	0.000	0.000	0.000	0.000
35	A	105	LEU	0	-0.049	-0.012	12.166	-0.279	-0.279	0.000	0.000	0.000	0.000
36	A	106	LEU	0	0.062	0.032	13.510	0.359	0.359	0.000	0.000	0.000	0.000
37	A	107	LYS	1	0.962	0.988	11.329	20.424	20.424	0.000	0.000	0.000	0.000
38	A	108	LEU	0	0.006	-0.011	7.910	-1.580	-1.580	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.882	-0.946	7.805	-29.570	-29.570	0.000	0.000	0.000	0.000
40	A	110	MET	0	-0.018	0.005	9.294	-1.657	-1.657	0.000	0.000	0.000	0.000
41	A	111	LEU	0	0.021	0.007	7.064	-0.589	-0.589	0.000	0.000	0.000	0.000
42	A	112	ALA	0	-0.031	-0.009	4.920	-5.221	-5.221	0.000	0.000	0.000	0.000
43	A	113	VAL	0	-0.046	-0.024	5.907	-2.693	-2.693	0.000	0.000	0.000	0.000
44	A	114	ILE	0	-0.025	-0.003	8.331	0.362	0.362	0.000	0.000	0.000	0.000
45	A	115	GLY	0	0.092	0.053	4.384	-0.032	0.010	-0.001	-0.005	-0.036	0.000
46	A	116	GLU	-1	-0.811	-0.858	5.284	-42.965	-42.857	-0.001	-0.003	-0.105	0.000
47	A	117	LEU	0	-0.056	-0.035	6.343	3.149	3.149	0.000	0.000	0.000	0.000
48	A	118	GLU	-1	-0.829	-0.929	7.506	-30.452	-30.452	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.776	0.861	5.017	40.368	40.368	0.000	0.000	0.000	0.000
50	A	120	GLN	0	-0.124	-0.091	7.828	5.215	5.215	0.000	0.000	0.000	0.000
51	A	121	GLU	-1	-0.826	-0.911	10.862	-19.609	-19.609	0.000	0.000	0.000	0.000
52	A	122	GLU	-1	-0.791	-0.850	12.352	-16.636	-16.636	0.000	0.000	0.000	0.000
53	A	123	THR	0	0.044	0.002	13.916	0.112	0.112	0.000	0.000	0.000	0.000
54	A	124	ALA	0	-0.006	0.000	15.144	0.157	0.157	0.000	0.000	0.000	0.000
55	A	125	LEU	0	-0.009	-0.009	14.741	0.359	0.359	0.000	0.000	0.000	0.000
56	A	126	ALA	0	0.025	0.025	11.975	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	127	ILE	0	0.033	0.014	13.371	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	128	LYS	1	0.912	0.961	16.499	14.449	14.449	0.000	0.000	0.000	0.000
59	A	129	MET	0	-0.017	-0.004	11.878	0.871	0.871	0.000	0.000	0.000	0.000
60	A	130	PHE	0	0.059	0.025	14.246	0.125	0.125	0.000	0.000	0.000	0.000
61	A	131	GLU	-1	-0.890	-0.943	15.190	-13.380	-13.380	0.000	0.000	0.000	0.000
62	A	132	VAL	0	-0.059	-0.028	16.833	0.703	0.703	0.000	0.000	0.000	0.000
63	A	133	ILE	0	0.017	-0.001	11.825	0.462	0.462	0.000	0.000	0.000	0.000
64	A	134	GLN	0	-0.041	-0.024	16.221	1.056	1.056	0.000	0.000	0.000	0.000
65	A	135	LYS	1	0.797	0.903	18.818	14.740	14.740	0.000	0.000	0.000	0.000
66	A	136	GLN	0	-0.058	-0.022	16.668	0.705	0.705	0.000	0.000	0.000	0.000
67	A	137	GLU	-1	-0.915	-0.962	19.591	-13.031	-13.031	0.000	0.000	0.000	0.000
68	A	138	TRP	0	-0.018	-0.025	12.860	-0.356	-0.356	0.000	0.000	0.000	0.000
69	A	139	TYR	0	-0.031	-0.014	15.425	-1.193	-1.193	0.000	0.000	0.000	0.000
70	A	140	GLN	0	0.018	0.002	16.268	1.318	1.318	0.000	0.000	0.000	0.000
71	A	141	PRO	0	-0.051	-0.009	15.819	-1.207	-1.207	0.000	0.000	0.000	0.000
72	A	142	ASP	-1	-0.835	-0.926	11.134	-24.618	-24.618	0.000	0.000	0.000	0.000
73	A	143	VAL	0	0.037	0.018	14.040	-0.501	-0.501	0.000	0.000	0.000	0.000
74	A	144	PHE	0	0.005	-0.001	9.144	-0.498	-0.498	0.000	0.000	0.000	0.000
75	A	145	MET	0	-0.003	0.015	10.079	-1.305	-1.305	0.000	0.000	0.000	0.000
76	A	146	TYR	0	-0.032	-0.054	11.062	0.091	0.091	0.000	0.000	0.000	0.000
77	A	147	LYS	1	0.831	0.912	9.809	27.572	27.572	0.000	0.000	0.000	0.000
78	A	148	ASP	-1	-0.946	-0.978	6.655	-39.123	-39.123	0.000	0.000	0.000	0.000
79	A	149	LEU	0	-0.005	0.016	9.660	0.720	0.720	0.000	0.000	0.000	0.000
80	A	150	ILE	0	-0.048	-0.025	12.335	1.152	1.152	0.000	0.000	0.000	0.000
81	A	151	VAL	0	-0.007	-0.004	11.212	1.031	1.031	0.000	0.000	0.000	0.000
82	A	152	SER	0	-0.045	-0.030	10.731	1.353	1.353	0.000	0.000	0.000	0.000
83	A	153	LEU	0	-0.020	-0.022	12.588	1.092	1.092	0.000	0.000	0.000	0.000
84	A	154	ALA	0	0.014	0.006	16.195	0.873	0.873	0.000	0.000	0.000	0.000
85	A	155	LYS	1	0.867	0.957	10.453	26.770	26.770	0.000	0.000	0.000	0.000
86	A	156	SER	0	-0.041	-0.013	15.844	0.324	0.324	0.000	0.000	0.000	0.000
87	A	157	LYS	1	0.783	0.883	18.021	14.495	14.495	0.000	0.000	0.000	0.000
88	A	158	ARG	1	0.790	0.893	19.054	15.874	15.874	0.000	0.000	0.000	0.000
89	A	159	MET	0	0.019	0.000	20.347	-0.662	-0.662	0.000	0.000	0.000	0.000
90	A	160	ASP	-1	-0.859	-0.920	22.431	-11.889	-11.889	0.000	0.000	0.000	0.000
91	A	161	GLU	-1	-0.815	-0.900	20.515	-13.808	-13.808	0.000	0.000	0.000	0.000
92	A	162	ALA	0	0.013	0.010	18.579	-0.354	-0.354	0.000	0.000	0.000	0.000
93	A	163	MET	0	-0.007	-0.007	19.548	-0.385	-0.385	0.000	0.000	0.000	0.000
94	A	164	ALA	0	-0.019	0.002	22.507	0.122	0.122	0.000	0.000	0.000	0.000
95	A	165	LEU	0	-0.026	-0.023	17.304	0.151	0.151	0.000	0.000	0.000	0.000
96	A	166	TRP	0	0.007	0.002	17.953	-0.533	-0.533	0.000	0.000	0.000	0.000
97	A	167	GLU	-1	-0.821	-0.910	20.502	-11.490	-11.490	0.000	0.000	0.000	0.000
98	A	168	LYS	1	0.778	0.889	20.108	15.076	15.076	0.000	0.000	0.000	0.000
99	A	169	MET	0	-0.001	0.004	17.872	-0.255	-0.255	0.000	0.000	0.000	0.000
100	A	170	LYS	1	0.778	0.864	20.546	12.202	12.202	0.000	0.000	0.000	0.000
101	A	171	LYS	1	0.850	0.930	23.530	12.067	12.067	0.000	0.000	0.000	0.000
102	A	172	GLU	-1	-0.825	-0.873	20.279	-14.635	-14.635	0.000	0.000	0.000	0.000
103	A	173	ASN	0	-0.099	-0.044	22.894	0.104	0.104	0.000	0.000	0.000	0.000
104	A	174	LEU	0	-0.002	0.006	17.354	-0.265	-0.265	0.000	0.000	0.000	0.000
105	A	175	PHE	0	0.019	-0.006	19.483	0.451	0.451	0.000	0.000	0.000	0.000
106	A	176	PRO	0	-0.024	-0.009	17.442	-0.819	-0.819	0.000	0.000	0.000	0.000
107	A	177	ASP	-1	-0.755	-0.844	15.009	-19.472	-19.472	0.000	0.000	0.000	0.000
108	A	178	SER	0	-0.004	-0.039	18.261	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	179	GLN	0	-0.028	-0.024	12.567	-0.604	-0.604	0.000	0.000	0.000	0.000
110	A	180	THR	0	0.021	-0.013	14.455	-0.949	-0.949	0.000	0.000	0.000	0.000
111	A	181	TYR	0	0.042	0.011	15.499	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	182	THR	0	-0.032	-0.024	17.731	0.523	0.523	0.000	0.000	0.000	0.000
113	A	183	GLU	-1	-0.925	-0.951	11.137	-25.565	-25.565	0.000	0.000	0.000	0.000
114	A	184	VAL	0	0.040	0.024	15.742	0.047	0.047	0.000	0.000	0.000	0.000
115	A	185	ILE	0	0.000	0.016	17.333	0.578	0.578	0.000	0.000	0.000	0.000
116	A	186	ARG	1	0.930	0.957	15.372	18.079	18.079	0.000	0.000	0.000	0.000
117	A	187	GLY	0	0.001	0.001	17.456	0.314	0.314	0.000	0.000	0.000	0.000
118	A	188	PHE	0	0.051	0.016	18.182	0.327	0.327	0.000	0.000	0.000	0.000
119	A	189	LEU	0	-0.036	-0.018	21.529	0.576	0.576	0.000	0.000	0.000	0.000
120	A	190	ARG	1	0.851	0.933	19.321	14.500	14.500	0.000	0.000	0.000	0.000
121	A	191	ASP	-1	-0.738	-0.877	21.046	-14.391	-14.391	0.000	0.000	0.000	0.000
122	A	192	GLY	0	-0.089	-0.024	23.135	0.434	0.434	0.000	0.000	0.000	0.000
123	A	193	CYS	0	-0.017	-0.007	24.523	0.531	0.531	0.000	0.000	0.000	0.000
124	A	194	PRO	0	0.019	0.003	25.887	-0.255	-0.255	0.000	0.000	0.000	0.000
125	A	195	ALA	0	0.021	0.012	28.069	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	196	ASP	-1	-0.787	-0.897	24.048	-12.057	-12.057	0.000	0.000	0.000	0.000
127	A	197	ALA	0	-0.006	-0.005	23.681	-0.254	-0.254	0.000	0.000	0.000	0.000
128	A	198	MET	0	-0.014	-0.015	24.718	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	199	ASN	0	-0.032	-0.019	26.450	0.227	0.227	0.000	0.000	0.000	0.000
130	A	200	VAL	0	0.018	0.015	20.613	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	201	TYR	0	-0.034	-0.061	23.985	-0.230	-0.230	0.000	0.000	0.000	0.000
132	A	202	GLU	-1	-0.798	-0.916	25.858	-9.717	-9.717	0.000	0.000	0.000	0.000
133	A	203	ASP	-1	-0.850	-0.896	24.532	-11.698	-11.698	0.000	0.000	0.000	0.000
134	A	204	MET	0	-0.029	-0.017	23.195	-0.220	-0.220	0.000	0.000	0.000	0.000
135	A	205	LEU	0	-0.057	-0.025	24.993	0.074	0.074	0.000	0.000	0.000	0.000
136	A	206	LYS	1	0.788	0.886	28.193	11.026	11.026	0.000	0.000	0.000	0.000
137	A	207	SER	0	-0.025	0.011	23.955	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	208	PRO	0	-0.042	-0.021	24.797	0.360	0.360	0.000	0.000	0.000	0.000
139	A	209	ASP	-1	-0.913	-0.951	23.412	-13.023	-13.023	0.000	0.000	0.000	0.000
140	A	210	PRO	0	-0.002	0.000	26.162	0.133	0.133	0.000	0.000	0.000	0.000
141	A	211	PRO	0	-0.006	0.000	25.585	-0.423	-0.423	0.000	0.000	0.000	0.000
142	A	212	GLU	-1	-0.816	-0.882	21.236	-14.413	-14.413	0.000	0.000	0.000	0.000
143	A	213	GLU	-1	-0.706	-0.851	25.141	-10.633	-10.633	0.000	0.000	0.000	0.000
144	A	214	LEU	0	-0.030	-0.011	19.304	0.040	0.040	0.000	0.000	0.000	0.000
145	A	215	PRO	0	0.053	0.013	21.652	0.060	0.060	0.000	0.000	0.000	0.000
146	A	216	PHE	0	0.057	0.025	23.193	0.145	0.145	0.000	0.000	0.000	0.000
147	A	217	ARG	1	0.804	0.904	25.156	11.311	11.311	0.000	0.000	0.000	0.000
148	A	218	VAL	0	-0.081	-0.039	20.845	0.041	0.041	0.000	0.000	0.000	0.000
149	A	219	LEU	0	0.017	0.014	24.190	0.222	0.222	0.000	0.000	0.000	0.000
150	A	220	LEU	0	0.022	0.012	26.538	0.301	0.301	0.000	0.000	0.000	0.000
151	A	221	LYS	1	0.962	1.000	24.514	12.463	12.463	0.000	0.000	0.000	0.000
152	A	222	GLY	0	-0.052	-0.033	26.333	0.100	0.100	0.000	0.000	0.000	0.000
153	A	223	LEU	0	0.022	0.002	27.209	0.173	0.173	0.000	0.000	0.000	0.000
154	A	224	LEU	0	-0.030	0.002	30.427	0.382	0.382	0.000	0.000	0.000	0.000
155	A	225	PRO	0	-0.039	-0.026	31.358	0.289	0.289	0.000	0.000	0.000	0.000
156	A	226	HIS	0	-0.008	0.005	31.124	0.363	0.363	0.000	0.000	0.000	0.000
157	A	227	PRO	0	0.076	0.025	34.750	-0.093	-0.093	0.000	0.000	0.000	0.000
158	A	228	LEU	0	0.006	0.005	36.922	0.058	0.058	0.000	0.000	0.000	0.000
159	A	229	LEU	0	0.006	0.007	31.554	0.011	0.011	0.000	0.000	0.000	0.000
160	A	230	ARG	1	0.866	0.941	32.224	9.300	9.300	0.000	0.000	0.000	0.000
161	A	231	ASN	0	-0.003	-0.022	33.620	-0.159	-0.159	0.000	0.000	0.000	0.000
162	A	232	LYS	1	0.816	0.911	33.293	9.441	9.441	0.000	0.000	0.000	0.000
163	A	233	VAL	0	0.006	-0.001	29.497	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	234	LYS	1	0.753	0.861	32.694	8.222	8.222	0.000	0.000	0.000	0.000
165	A	235	LYS	1	0.880	0.938	34.651	8.240	8.240	0.000	0.000	0.000	0.000
166	A	236	ASP	-1	-0.773	-0.858	32.851	-9.222	-9.222	0.000	0.000	0.000	0.000
167	A	237	PHE	0	0.032	0.005	29.637	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	238	GLU	-1	-0.858	-0.934	33.431	-8.052	-8.052	0.000	0.000	0.000	0.000
169	A	239	GLU	-1	-0.945	-0.963	36.643	-8.062	-8.062	0.000	0.000	0.000	0.000
170	A	240	LEU	0	-0.039	-0.005	31.584	0.055	0.055	0.000	0.000	0.000	0.000
171	A	241	PHE	0	-0.067	-0.034	29.570	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	242	PRO	0	0.047	0.040	35.018	0.037	0.037	0.000	0.000	0.000	0.000
173	A	243	GLU	-1	-0.941	-0.971	37.476	-8.025	-8.025	0.000	0.000	0.000	0.000
174	A	244	LYS	1	0.846	0.904	29.698	10.351	10.351	0.000	0.000	0.000	0.000
175	A	245	HIS	0	-0.066	-0.045	34.821	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	246	ALA	0	-0.047	-0.002	35.935	0.034	0.034	0.000	0.000	0.000	0.000
177	A	247	TYR	0	-0.041	-0.027	33.740	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	248	ASP	-1	-0.884	-0.949	30.738	-10.411	-10.411	0.000	0.000	0.000	0.000
179	A	249	PRO	0	0.061	0.047	32.974	-0.176	-0.176	0.000	0.000	0.000	0.000
180	A	250	PRO	0	-0.025	-0.011	29.279	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	251	GLU	-1	-0.915	-0.958	30.370	-8.729	-8.729	0.000	0.000	0.000	0.000
182	A	252	GLU	-1	-0.949	-0.973	31.833	-9.139	-9.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:LYS)