FMO DATABASE

FMODB ID: QY4YY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2015583.248122
FMO2-HF: Nuclear repulsion	1940191.201418
FMO2-HF: Total energy	-75392.046704
FMO2-MP2: Total energy	-75610.413355

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.
-92.113	-89.234	0	-1.128	-1.748	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 : 0.998 / q_NPA : 0.995

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	0.001	0.005	3.669	-6.254	-3.853	0.004	-1.103	-1.301	0.002
4	A	74	GLY	0	0.056	0.042	6.032	3.393	3.393	0.000	0.000	0.000	0.000
5	A	75	LYS	1	0.974	0.964	9.493	18.146	18.146	0.000	0.000	0.000	0.000
6	A	76	GLU	-1	-0.789	-0.858	12.884	-17.248	-17.248	0.000	0.000	0.000	0.000
7	A	77	ALA	0	0.053	0.025	8.474	0.483	0.483	0.000	0.000	0.000	0.000
8	A	78	LEU	0	-0.010	-0.004	9.041	0.245	0.245	0.000	0.000	0.000	0.000
9	A	79	PHE	0	-0.019	-0.009	11.070	1.221	1.221	0.000	0.000	0.000	0.000
10	A	80	VAL	0	0.028	0.013	12.839	1.139	1.139	0.000	0.000	0.000	0.000
11	A	81	ILE	0	-0.005	0.008	7.832	0.917	0.917	0.000	0.000	0.000	0.000
12	A	82	LEU	0	-0.015	-0.017	12.320	1.145	1.145	0.000	0.000	0.000	0.000
13	A	83	GLY	0	-0.042	-0.026	15.318	1.224	1.224	0.000	0.000	0.000	0.000
14	A	84	LEU	0	0.002	-0.009	13.463	1.010	1.010	0.000	0.000	0.000	0.000
15	A	85	LYS	1	0.841	0.902	12.898	22.365	22.365	0.000	0.000	0.000	0.000
16	A	86	ARG	1	0.891	0.960	17.013	15.138	15.138	0.000	0.000	0.000	0.000
17	A	87	LEU	0	-0.048	-0.029	19.927	0.899	0.899	0.000	0.000	0.000	0.000
18	A	88	LYS	1	0.845	0.926	17.896	16.898	16.898	0.000	0.000	0.000	0.000
19	A	89	GLU	-1	-0.875	-0.936	20.553	-13.771	-13.771	0.000	0.000	0.000	0.000
20	A	90	ASP	-1	-0.842	-0.904	23.969	-10.667	-10.667	0.000	0.000	0.000	0.000
21	A	91	ASP	-1	-0.780	-0.906	24.513	-13.045	-13.045	0.000	0.000	0.000	0.000
22	A	92	GLU	-1	-0.896	-0.916	25.522	-10.430	-10.430	0.000	0.000	0.000	0.000
23	A	93	LYS	1	0.788	0.846	25.672	10.640	10.640	0.000	0.000	0.000	0.000
24	A	94	LEU	0	-0.005	0.011	18.826	-0.488	-0.488	0.000	0.000	0.000	0.000
25	A	95	ASP	-1	-0.802	-0.876	21.680	-12.780	-12.780	0.000	0.000	0.000	0.000
26	A	96	LYS	1	0.923	0.959	23.681	11.379	11.379	0.000	0.000	0.000	0.000
27	A	97	PHE	0	-0.015	0.010	16.907	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	98	ILE	0	0.038	0.001	18.246	-0.542	-0.542	0.000	0.000	0.000	0.000
29	A	99	LYS	1	0.820	0.884	20.259	11.620	11.620	0.000	0.000	0.000	0.000
30	A	100	THR	0	-0.092	-0.042	22.911	0.576	0.576	0.000	0.000	0.000	0.000
31	A	101	HIS	0	-0.024	-0.025	18.958	0.082	0.082	0.000	0.000	0.000	0.000
32	A	102	VAL	0	0.009	0.010	14.842	-0.685	-0.685	0.000	0.000	0.000	0.000
33	A	103	PHE	0	0.027	-0.006	16.621	-0.828	-0.828	0.000	0.000	0.000	0.000
34	A	104	ARG	1	0.821	0.897	17.919	16.366	16.366	0.000	0.000	0.000	0.000
35	A	105	LEU	0	-0.044	-0.010	11.876	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	106	LEU	0	0.053	0.025	12.911	0.306	0.306	0.000	0.000	0.000	0.000
37	A	107	LYS	1	0.888	0.953	11.271	19.780	19.780	0.000	0.000	0.000	0.000
38	A	108	LEU	0	0.022	0.002	7.914	-1.740	-1.740	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.853	-0.932	7.362	-30.467	-30.467	0.000	0.000	0.000	0.000
40	A	110	MET	0	-0.017	-0.001	8.869	-2.113	-2.113	0.000	0.000	0.000	0.000
41	A	111	LEU	0	0.036	0.015	6.590	-0.568	-0.568	0.000	0.000	0.000	0.000
42	A	112	ALA	0	-0.038	-0.017	4.471	-6.479	-6.379	-0.001	-0.007	-0.092	0.000
43	A	113	VAL	0	-0.045	-0.026	5.410	-3.053	-3.053	0.000	0.000	0.000	0.000
44	A	114	ILE	0	-0.005	0.013	7.904	-0.245	-0.245	0.000	0.000	0.000	0.000
45	A	115	GLY	0	0.096	0.055	4.198	0.796	0.850	-0.001	-0.007	-0.045	0.000
46	A	116	GLU	-1	-0.817	-0.857	4.840	-47.444	-47.254	-0.001	-0.007	-0.181	0.000
47	A	117	LEU	0	-0.049	-0.036	5.641	4.273	4.273	0.000	0.000	0.000	0.000
48	A	118	GLU	-1	-0.830	-0.932	7.288	-30.134	-30.134	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.766	0.855	4.506	42.159	42.293	-0.001	-0.004	-0.129	0.000
50	A	120	GLN	0	-0.104	-0.081	7.331	5.543	5.543	0.000	0.000	0.000	0.000
51	A	121	GLU	-1	-0.816	-0.901	10.444	-19.469	-19.469	0.000	0.000	0.000	0.000
52	A	122	GLU	-1	-0.769	-0.834	12.137	-17.026	-17.026	0.000	0.000	0.000	0.000
53	A	123	THR	0	0.029	-0.010	13.380	0.492	0.492	0.000	0.000	0.000	0.000
54	A	124	ALA	0	-0.024	-0.007	14.749	0.317	0.317	0.000	0.000	0.000	0.000
55	A	125	LEU	0	-0.013	-0.011	14.127	0.483	0.483	0.000	0.000	0.000	0.000
56	A	126	ALA	0	0.010	0.011	11.727	-0.160	-0.160	0.000	0.000	0.000	0.000
57	A	127	ILE	0	0.044	0.028	12.962	0.009	0.009	0.000	0.000	0.000	0.000
58	A	128	LYS	1	0.894	0.946	16.289	14.669	14.669	0.000	0.000	0.000	0.000
59	A	129	MET	0	-0.026	-0.009	11.144	0.855	0.855	0.000	0.000	0.000	0.000
60	A	130	PHE	0	0.076	0.029	13.873	0.022	0.022	0.000	0.000	0.000	0.000
61	A	131	GLU	-1	-0.912	-0.933	14.844	-13.434	-13.434	0.000	0.000	0.000	0.000
62	A	132	VAL	0	-0.047	-0.022	16.017	0.713	0.713	0.000	0.000	0.000	0.000
63	A	133	ILE	0	0.008	0.000	11.220	0.520	0.520	0.000	0.000	0.000	0.000
64	A	134	GLN	0	-0.027	-0.032	15.614	1.086	1.086	0.000	0.000	0.000	0.000
65	A	135	LYS	1	0.801	0.900	18.366	15.092	15.092	0.000	0.000	0.000	0.000
66	A	136	GLN	0	-0.061	-0.021	16.408	0.686	0.686	0.000	0.000	0.000	0.000
67	A	137	GLU	-1	-0.915	-0.965	19.460	-13.237	-13.237	0.000	0.000	0.000	0.000
68	A	138	TRP	0	0.012	-0.007	12.406	-0.353	-0.353	0.000	0.000	0.000	0.000
69	A	139	TYR	0	-0.002	-0.008	15.310	-1.470	-1.470	0.000	0.000	0.000	0.000
70	A	140	GLN	0	-0.002	-0.011	16.226	1.427	1.427	0.000	0.000	0.000	0.000
71	A	141	PRO	0	-0.048	-0.003	15.623	-1.255	-1.255	0.000	0.000	0.000	0.000
72	A	142	ASP	-1	-0.779	-0.905	11.031	-24.542	-24.542	0.000	0.000	0.000	0.000
73	A	143	VAL	0	0.036	0.029	14.051	-0.334	-0.334	0.000	0.000	0.000	0.000
74	A	144	PHE	0	-0.013	-0.007	8.883	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	145	MET	0	-0.029	-0.014	9.859	-1.078	-1.078	0.000	0.000	0.000	0.000
76	A	146	TYR	0	-0.039	-0.051	10.778	0.276	0.276	0.000	0.000	0.000	0.000
77	A	147	LYS	1	0.836	0.919	9.695	27.866	27.866	0.000	0.000	0.000	0.000
78	A	148	ASP	-1	-0.914	-0.960	6.559	-38.128	-38.128	0.000	0.000	0.000	0.000
79	A	149	LEU	0	0.016	0.021	9.400	0.895	0.895	0.000	0.000	0.000	0.000
80	A	150	ILE	0	-0.038	-0.017	11.818	1.281	1.281	0.000	0.000	0.000	0.000
81	A	151	VAL	0	-0.027	-0.025	11.080	1.052	1.052	0.000	0.000	0.000	0.000
82	A	152	SER	0	-0.062	-0.041	10.164	1.110	1.110	0.000	0.000	0.000	0.000
83	A	153	LEU	0	-0.032	-0.026	12.056	1.254	1.254	0.000	0.000	0.000	0.000
84	A	154	ALA	0	0.008	0.010	15.657	0.942	0.942	0.000	0.000	0.000	0.000
85	A	155	LYS	1	0.908	0.980	10.329	26.776	26.776	0.000	0.000	0.000	0.000
86	A	156	SER	0	-0.039	-0.027	15.144	0.613	0.613	0.000	0.000	0.000	0.000
87	A	157	LYS	1	0.770	0.868	17.367	14.911	14.911	0.000	0.000	0.000	0.000
88	A	158	ARG	1	0.794	0.890	18.208	16.264	16.264	0.000	0.000	0.000	0.000
89	A	159	MET	0	0.040	0.025	20.054	-0.541	-0.541	0.000	0.000	0.000	0.000
90	A	160	ASP	-1	-0.860	-0.924	21.889	-12.011	-12.011	0.000	0.000	0.000	0.000
91	A	161	GLU	-1	-0.798	-0.893	19.957	-14.164	-14.164	0.000	0.000	0.000	0.000
92	A	162	ALA	0	-0.003	0.002	18.196	-0.424	-0.424	0.000	0.000	0.000	0.000
93	A	163	MET	0	-0.003	0.001	19.104	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	164	ALA	0	-0.022	-0.002	22.328	0.201	0.201	0.000	0.000	0.000	0.000
95	A	165	LEU	0	-0.035	-0.029	16.911	0.131	0.131	0.000	0.000	0.000	0.000
96	A	166	TRP	0	0.016	0.005	18.129	-0.549	-0.549	0.000	0.000	0.000	0.000
97	A	167	GLU	-1	-0.810	-0.903	20.401	-11.418	-11.418	0.000	0.000	0.000	0.000
98	A	168	LYS	1	0.756	0.886	19.553	15.588	15.588	0.000	0.000	0.000	0.000
99	A	169	MET	0	-0.011	0.005	17.526	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	170	LYS	1	0.802	0.871	20.177	12.214	12.214	0.000	0.000	0.000	0.000
101	A	171	LYS	1	0.828	0.907	23.368	12.116	12.116	0.000	0.000	0.000	0.000
102	A	172	GLU	-1	-0.799	-0.864	19.827	-14.986	-14.986	0.000	0.000	0.000	0.000
103	A	173	ASN	0	-0.091	-0.050	22.255	0.049	0.049	0.000	0.000	0.000	0.000
104	A	174	LEU	0	-0.018	0.013	16.914	-0.163	-0.163	0.000	0.000	0.000	0.000
105	A	175	PHE	0	0.021	0.000	19.468	0.442	0.442	0.000	0.000	0.000	0.000
106	A	176	PRO	0	-0.025	-0.019	17.312	-0.886	-0.886	0.000	0.000	0.000	0.000
107	A	177	ASP	-1	-0.745	-0.844	15.215	-19.096	-19.096	0.000	0.000	0.000	0.000
108	A	178	SER	0	-0.016	-0.038	18.033	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	179	GLN	0	-0.036	-0.012	12.858	-0.678	-0.678	0.000	0.000	0.000	0.000
110	A	180	THR	0	0.017	-0.023	14.423	-0.769	-0.769	0.000	0.000	0.000	0.000
111	A	181	TYR	0	0.033	0.001	15.490	0.043	0.043	0.000	0.000	0.000	0.000
112	A	182	THR	0	-0.030	-0.036	17.896	0.562	0.562	0.000	0.000	0.000	0.000
113	A	183	GLU	-1	-0.863	-0.915	11.358	-24.133	-24.133	0.000	0.000	0.000	0.000
114	A	184	VAL	0	0.024	0.014	15.574	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	185	ILE	0	-0.011	0.005	17.282	0.584	0.584	0.000	0.000	0.000	0.000
116	A	186	ARG	1	0.861	0.920	14.844	18.635	18.635	0.000	0.000	0.000	0.000
117	A	187	GLY	0	-0.006	0.001	17.452	0.211	0.211	0.000	0.000	0.000	0.000
118	A	188	PHE	0	0.068	0.028	18.111	0.412	0.412	0.000	0.000	0.000	0.000
119	A	189	LEU	0	-0.028	-0.014	21.514	0.657	0.657	0.000	0.000	0.000	0.000
120	A	190	ARG	1	0.843	0.929	18.975	14.567	14.567	0.000	0.000	0.000	0.000
121	A	191	ASP	-1	-0.785	-0.897	20.309	-14.836	-14.836	0.000	0.000	0.000	0.000
122	A	192	GLY	0	-0.056	-0.009	22.972	0.450	0.450	0.000	0.000	0.000	0.000
123	A	193	CYS	0	-0.026	-0.013	24.187	0.534	0.534	0.000	0.000	0.000	0.000
124	A	194	PRO	0	0.004	-0.004	25.712	-0.262	-0.262	0.000	0.000	0.000	0.000
125	A	195	ALA	0	0.031	0.008	27.957	0.027	0.027	0.000	0.000	0.000	0.000
126	A	196	ASP	-1	-0.796	-0.890	23.880	-11.978	-11.978	0.000	0.000	0.000	0.000
127	A	197	ALA	0	-0.015	-0.012	23.572	-0.253	-0.253	0.000	0.000	0.000	0.000
128	A	198	MET	0	0.002	-0.005	24.591	-0.108	-0.108	0.000	0.000	0.000	0.000
129	A	199	ASN	0	-0.047	-0.023	26.396	0.271	0.271	0.000	0.000	0.000	0.000
130	A	200	VAL	0	0.018	0.009	20.533	0.012	0.012	0.000	0.000	0.000	0.000
131	A	201	TYR	0	-0.027	-0.051	23.834	-0.273	-0.273	0.000	0.000	0.000	0.000
132	A	202	GLU	-1	-0.798	-0.913	25.843	-9.687	-9.687	0.000	0.000	0.000	0.000
133	A	203	ASP	-1	-0.821	-0.869	24.680	-11.619	-11.619	0.000	0.000	0.000	0.000
134	A	204	MET	0	-0.008	0.008	23.580	-0.212	-0.212	0.000	0.000	0.000	0.000
135	A	205	LEU	0	-0.067	-0.034	25.149	0.113	0.113	0.000	0.000	0.000	0.000
136	A	206	LYS	1	0.771	0.861	27.865	11.115	11.115	0.000	0.000	0.000	0.000
137	A	207	SER	0	-0.036	-0.019	23.668	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	208	PRO	0	-0.049	-0.023	24.731	0.390	0.390	0.000	0.000	0.000	0.000
139	A	209	ASP	-1	-0.882	-0.910	23.176	-12.968	-12.968	0.000	0.000	0.000	0.000
140	A	210	PRO	0	-0.009	-0.002	26.098	0.168	0.168	0.000	0.000	0.000	0.000
141	A	211	PRO	0	-0.008	-0.009	25.757	-0.383	-0.383	0.000	0.000	0.000	0.000
142	A	212	GLU	-1	-0.830	-0.885	21.330	-14.325	-14.325	0.000	0.000	0.000	0.000
143	A	213	GLU	-1	-0.697	-0.838	25.213	-10.502	-10.502	0.000	0.000	0.000	0.000
144	A	214	LEU	0	-0.029	-0.006	19.595	0.071	0.071	0.000	0.000	0.000	0.000
145	A	215	PRO	0	0.054	0.013	22.012	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	216	PHE	0	0.051	0.027	23.363	0.178	0.178	0.000	0.000	0.000	0.000
147	A	217	ARG	1	0.793	0.880	25.334	11.049	11.049	0.000	0.000	0.000	0.000
148	A	218	VAL	0	-0.073	-0.032	20.902	0.094	0.094	0.000	0.000	0.000	0.000
149	A	219	LEU	0	0.017	0.010	24.243	0.182	0.182	0.000	0.000	0.000	0.000
150	A	220	LEU	0	0.007	0.009	26.766	0.320	0.320	0.000	0.000	0.000	0.000
151	A	221	LYS	1	0.957	0.996	25.008	12.239	12.239	0.000	0.000	0.000	0.000
152	A	222	GLY	0	-0.036	-0.023	26.519	0.122	0.122	0.000	0.000	0.000	0.000
153	A	223	LEU	0	0.006	-0.014	27.372	0.183	0.183	0.000	0.000	0.000	0.000
154	A	224	LEU	0	-0.014	0.008	30.554	0.377	0.377	0.000	0.000	0.000	0.000
155	A	225	PRO	0	-0.040	-0.025	31.223	0.298	0.298	0.000	0.000	0.000	0.000
156	A	226	HIS	0	-0.008	0.005	30.733	0.345	0.345	0.000	0.000	0.000	0.000
157	A	227	PRO	0	0.057	0.020	34.401	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	228	LEU	0	0.001	-0.001	36.707	0.051	0.051	0.000	0.000	0.000	0.000
159	A	229	LEU	0	0.020	0.015	31.456	0.017	0.017	0.000	0.000	0.000	0.000
160	A	230	ARG	1	0.826	0.905	32.294	9.245	9.245	0.000	0.000	0.000	0.000
161	A	231	ASN	0	0.019	-0.009	33.735	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	232	LYS	1	0.789	0.895	33.139	9.489	9.489	0.000	0.000	0.000	0.000
163	A	233	VAL	0	0.019	0.009	29.515	0.001	0.001	0.000	0.000	0.000	0.000
164	A	234	LYS	1	0.753	0.857	32.681	8.138	8.138	0.000	0.000	0.000	0.000
165	A	235	LYS	1	0.855	0.919	35.075	8.229	8.229	0.000	0.000	0.000	0.000
166	A	236	ASP	-1	-0.799	-0.859	33.212	-9.176	-9.176	0.000	0.000	0.000	0.000
167	A	237	PHE	0	0.033	-0.004	30.198	0.009	0.009	0.000	0.000	0.000	0.000
168	A	238	GLU	-1	-0.865	-0.929	33.896	-7.944	-7.944	0.000	0.000	0.000	0.000
169	A	239	GLU	-1	-0.886	-0.938	37.111	-8.017	-8.017	0.000	0.000	0.000	0.000
170	A	240	LEU	0	-0.040	-0.014	31.885	0.051	0.051	0.000	0.000	0.000	0.000
171	A	241	PHE	0	-0.043	-0.017	29.857	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	242	PRO	0	0.006	0.012	35.331	0.042	0.042	0.000	0.000	0.000	0.000
173	A	243	GLU	-1	-0.941	-0.968	37.931	-8.090	-8.090	0.000	0.000	0.000	0.000
174	A	244	LYS	1	0.843	0.893	30.108	10.182	10.182	0.000	0.000	0.000	0.000
175	A	245	HIS	0	-0.064	-0.046	35.486	0.008	0.008	0.000	0.000	0.000	0.000
176	A	246	ALA	0	0.000	0.009	36.417	0.042	0.042	0.000	0.000	0.000	0.000
177	A	247	TYR	0	-0.071	-0.035	34.148	0.020	0.020	0.000	0.000	0.000	0.000
178	A	248	ASP	-1	-0.858	-0.904	30.903	-10.290	-10.290	0.000	0.000	0.000	0.000
179	A	249	PRO	0	0.067	0.050	32.985	-0.254	-0.254	0.000	0.000	0.000	0.000
180	A	250	PRO	0	-0.026	-0.014	29.615	-0.160	-0.160	0.000	0.000	0.000	0.000
181	A	251	GLU	-1	-0.892	-0.943	30.406	-8.762	-8.762	0.000	0.000	0.000	0.000
182	A	252	GLU	-1	-0.964	-0.969	32.095	-8.911	-8.911	0.000	0.000	0.000	0.000

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