FMO DATABASE

FMODB ID: 5JR8Z

Calculation Name: 3L3B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3B

Chain ID: A

ChEMBL ID:

UniProt ID: Q2GI86

Base Structure: X-ray

Registration Date: 2023-09-22

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2648803.608038
FMO2-HF: Nuclear repulsion	2563035.195904
FMO2-HF: Total energy	-85768.412135
FMO2-MP2: Total energy	-86013.752572

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-12.203	-2.556	5.856	-5.26	-10.241	-0.029

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.006

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	5	SER	0	0.024	0.008	3.815	-1.114	0.841	-0.024	-0.938	-0.993	0.003
4	A	6	ALA	0	-0.025	0.001	5.993	0.147	0.147	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.018	-0.005	9.746	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.012	-0.006	12.175	0.045	0.045	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.028	-0.017	15.732	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.048	0.005	18.728	0.014	0.014	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.063	0.031	22.352	0.009	0.009	0.000	0.000	0.000	0.000
10	A	12	CYS	0	-0.106	-0.064	22.824	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.044	0.032	24.871	0.006	0.006	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.042	0.021	25.815	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.036	-0.030	26.812	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.831	-0.923	28.890	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.027	0.026	25.509	0.004	0.004	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.021	0.017	20.146	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.812	-0.941	21.706	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.000	0.008	20.804	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.907	0.946	20.502	0.085	0.085	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.779	-0.919	18.478	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.027	0.014	16.320	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.015	-0.015	15.472	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.035	-0.017	15.734	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.037	0.011	11.234	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.061	-0.017	11.277	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.020	0.006	11.214	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.738	-0.848	10.665	-0.371	-0.371	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.012	-0.001	5.991	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.906	-0.952	6.888	-0.592	-0.592	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.850	0.925	8.844	0.285	0.285	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.063	-0.033	4.844	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.093	-0.039	4.496	-0.453	-0.250	-0.001	-0.015	-0.187	0.000
33	A	35	VAL	0	-0.034	-0.002	2.344	-2.756	-1.572	2.304	-0.855	-2.632	-0.001
34	A	36	ASN	0	0.006	0.004	3.653	0.328	0.915	0.006	-0.062	-0.532	0.000
35	A	37	PHE	0	0.028	-0.004	5.706	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.897	0.966	8.342	-0.106	-0.106	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.022	-0.005	11.556	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.029	0.008	12.238	0.039	0.039	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.038	0.014	16.753	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.048	0.034	20.175	0.013	0.013	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.010	0.015	23.221	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.804	0.876	25.792	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.008	0.005	28.418	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.032	-0.018	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.843	0.923	30.240	0.030	0.030	0.000	0.000	0.000	0.000
46	A	48	GLN	0	0.022	0.008	32.262	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.022	0.024	32.263	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.025	-0.020	32.836	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.777	-0.863	33.785	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.026	-0.037	29.996	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.883	0.953	34.443	0.037	0.037	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.771	0.855	37.525	0.028	0.028	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.906	0.961	35.386	0.050	0.050	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.802	-0.879	37.634	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	57	SER	0	0.008	0.009	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.002	-0.012	37.485	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.002	0.005	38.726	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.852	-0.916	36.361	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.009	-0.013	34.732	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.841	0.919	30.784	0.034	0.034	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.021	-0.001	27.503	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.041	0.019	23.625	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.005	0.034	21.585	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.004	-0.007	23.656	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.779	-0.885	25.755	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.024	-0.026	20.427	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.004	0.001	20.920	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.807	0.888	22.172	0.038	0.038	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.004	-0.004	18.076	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.015	-0.003	17.354	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.927	0.967	18.418	0.075	0.075	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.008	0.005	20.936	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.047	-0.014	16.161	0.012	0.012	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.028	-0.010	16.640	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.010	-0.005	15.212	0.021	0.021	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.801	-0.935	18.965	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.020	-0.010	17.502	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.884	-0.935	18.878	0.022	0.022	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.072	-0.035	18.813	0.018	0.018	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.062	-0.011	12.895	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.869	0.915	13.284	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.046	0.020	11.664	0.032	0.032	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.867	-0.937	10.203	0.210	0.210	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.890	-0.931	8.718	0.469	0.469	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.026	-0.011	5.978	0.154	0.154	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.801	-0.902	2.426	-4.405	-1.102	3.020	-2.869	-3.453	-0.031
87	A	89	MET	0	-0.046	-0.024	4.256	-0.342	0.035	0.002	-0.047	-0.331	0.000
88	A	90	LEU	0	0.000	0.018	6.649	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.018	0.006	8.835	0.011	0.011	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.015	-0.015	11.509	0.021	0.021	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.024	0.005	14.465	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.071	0.059	17.096	0.014	0.014	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.004	-0.001	20.749	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.003	-0.001	23.952	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.019	0.014	25.934	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.021	-0.009	20.682	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.001	0.012	23.553	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.768	0.888	26.415	0.042	0.042	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.035	-0.036	26.013	0.011	0.011	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.020	-0.008	20.238	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.039	-0.025	25.892	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.010	-0.004	28.487	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.017	0.012	27.235	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.033	-0.028	27.725	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.845	-0.901	32.692	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.853	-0.905	35.572	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.845	-0.948	39.185	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.746	0.862	37.896	0.023	0.023	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.880	-0.901	36.131	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.084	-0.048	35.372	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.906	-0.958	30.649	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.003	0.001	30.348	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.021	-0.017	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.024	-0.003	24.508	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.019	0.006	24.713	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.773	-0.886	22.776	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.007	0.001	18.320	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.874	0.933	19.925	0.020	0.020	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.010	-0.027	20.508	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.061	0.046	16.546	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.014	-0.002	15.591	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.805	0.877	15.842	0.022	0.022	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.913	-0.943	15.363	0.054	0.054	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.003	-0.011	8.586	0.016	0.016	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.008	-0.011	12.498	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.008	-0.008	14.833	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.053	-0.021	12.113	0.014	0.014	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.820	0.907	11.600	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.849	0.935	8.077	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.010	-0.005	6.573	0.010	0.010	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.007	0.009	9.157	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.020	0.005	11.684	0.010	0.010	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.038	-0.018	12.510	0.006	0.006	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.035	-0.004	15.507	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	CYS	0	-0.024	-0.014	17.973	0.016	0.016	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.058	0.026	21.754	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.048	-0.027	18.909	0.012	0.012	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.028	0.021	18.633	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.010	0.016	20.469	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.003	-0.003	22.090	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.008	-0.011	17.342	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.016	-0.007	20.401	0.007	0.007	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.029	0.014	22.825	0.007	0.007	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.037	-0.009	19.355	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.007	-0.008	17.799	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.905	0.985	22.310	0.040	0.040	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.852	-0.927	25.734	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.089	-0.047	20.522	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.020	0.002	21.407	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.888	0.964	23.300	0.050	0.050	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.046	-0.017	19.150	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.868	0.929	20.634	0.097	0.097	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.011	-0.007	18.758	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.023	0.004	19.576	0.008	0.008	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.029	-0.034	21.169	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.022	-0.026	23.664	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.832	-0.894	25.039	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.866	-0.960	28.065	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.009	0.005	30.026	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.068	-0.028	32.741	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.094	0.061	31.267	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.021	-0.027	29.187	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.004	0.000	24.523	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.908	-0.947	27.701	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.949	0.979	30.498	0.040	0.040	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.054	-0.023	27.160	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.028	0.016	27.711	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.009	-0.009	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.038	-0.033	24.655	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.068	0.052	24.160	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.033	-0.010	22.323	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.858	-0.923	23.696	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.040	-0.015	20.763	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.024	0.017	22.751	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.029	-0.040	21.901	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.003	0.010	20.718	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.751	0.864	17.534	0.171	0.171	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.039	-0.034	14.860	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.022	0.003	16.865	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.895	0.936	12.563	0.181	0.181	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.817	-0.904	15.571	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.829	-0.928	14.951	-0.164	-0.164	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.022	-0.002	15.201	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.045	-0.035	16.540	0.014	0.014	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.942	0.996	10.805	0.111	0.111	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.028	0.021	12.426	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	189	PHE	0	0.004	0.002	10.287	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.020	0.005	13.756	0.007	0.007	0.000	0.000	0.000	0.000
189	A	191	CYS	0	0.007	-0.008	15.688	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	192	SER	0	0.057	0.039	18.083	0.004	0.004	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.028	0.002	19.744	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.014	-0.016	21.785	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.008	0.015	24.225	0.008	0.008	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.765	0.885	24.699	0.102	0.102	0.000	0.000	0.000	0.000
195	A	197	ASN	0	-0.041	-0.028	27.550	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.756	-0.837	26.200	-0.097	-0.097	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.040	-0.031	27.042	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.021	-0.009	22.766	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.024	0.006	21.046	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.006	-0.015	21.904	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.011	-0.002	20.607	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.080	-0.071	15.239	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.006	0.021	17.137	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.041	0.031	17.014	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.002	-0.013	13.787	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.050	-0.035	12.883	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.802	-0.849	12.048	-0.250	-0.250	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.026	0.040	11.641	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.006	-0.003	7.374	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.006	-0.010	7.320	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.043	-0.024	8.268	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	214	MET	0	-0.078	-0.021	6.601	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.050	0.020	3.204	-0.712	-0.034	0.093	-0.142	-0.629	0.000
214	A	216	ASN	0	-0.065	-0.024	4.439	-0.331	-0.187	-0.001	-0.011	-0.132	0.000
215	A	217	TYR	0	-0.105	-0.043	7.170	0.024	0.024	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.046	-0.021	2.565	-1.386	-0.170	0.457	-0.321	-1.352	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)