FMO DATABASE

FMODB ID: YV9M2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2655200.650056
FMO2-HF: Nuclear repulsion	2569431.806601
FMO2-HF: Total energy	-85768.843455
FMO2-MP2: Total energy	-86014.175461

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.
-13.268	-3.431	6.873	-5.397	-11.314	-0.027

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 : 0.008 / q_NPA : 0.003

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	0.013	-0.007	3.866	-0.845	0.835	-0.016	-0.805	-0.858	0.002
4	A	6	ALA	0	-0.007	0.011	6.160	0.130	0.130	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.010	-0.001	9.780	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.011	0.000	12.207	0.041	0.041	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.037	-0.024	15.889	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.069	0.019	18.907	0.013	0.013	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.057	0.026	22.609	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	CYS	0	-0.107	-0.053	23.270	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.066	0.040	25.347	0.006	0.006	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.025	0.013	26.094	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.039	-0.026	27.094	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.827	-0.919	29.081	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.019	0.018	25.840	0.004	0.004	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.004	0.008	20.509	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.815	-0.939	21.855	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.002	0.004	20.852	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.899	0.947	20.547	0.088	0.088	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.760	-0.915	18.632	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.035	0.017	16.396	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.025	-0.011	15.497	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.023	-0.015	15.586	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.021	0.005	11.334	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.054	-0.017	11.231	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.011	0.006	10.981	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.744	-0.847	10.533	-0.373	-0.373	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.022	-0.011	6.089	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.925	-0.954	6.490	-0.681	-0.681	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.880	0.940	8.380	0.264	0.264	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.061	-0.040	4.486	-0.119	-0.019	-0.001	-0.004	-0.096	0.000
32	A	34	ASN	0	-0.094	-0.040	3.975	-0.657	-0.299	0.001	-0.066	-0.293	0.000
33	A	35	VAL	0	-0.044	-0.008	2.386	-3.568	-2.096	2.769	-1.244	-2.998	-0.002
34	A	36	ASN	0	0.008	0.000	3.329	0.386	1.060	0.020	0.016	-0.711	0.000
35	A	37	PHE	0	0.013	-0.015	5.824	-0.212	-0.212	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.859	0.929	8.503	0.010	0.010	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.026	-0.001	11.817	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.023	0.006	12.424	0.035	0.035	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.042	0.016	16.844	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.009	0.015	20.372	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.012	0.015	23.471	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.777	0.864	25.733	0.025	0.025	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.009	0.004	28.540	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.022	-0.014	28.203	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.837	0.915	30.128	0.041	0.041	0.000	0.000	0.000	0.000
46	A	48	GLN	0	0.016	0.007	32.261	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.016	0.016	32.373	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.011	-0.003	32.985	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.773	-0.860	34.083	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.011	-0.026	30.155	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.868	0.946	34.521	0.041	0.041	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.755	0.843	37.523	0.033	0.033	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.897	0.955	35.299	0.054	0.054	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.769	-0.861	37.741	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	57	SER	0	0.012	0.011	37.236	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.007	-0.016	37.338	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.002	0.008	38.884	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.856	-0.915	35.948	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.005	-0.010	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.810	0.892	30.772	0.044	0.044	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.020	-0.002	27.446	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.056	0.029	23.693	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.005	0.028	21.621	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.007	-0.004	23.515	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.771	-0.865	25.773	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.015	-0.025	20.455	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.005	0.004	20.934	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.798	0.865	22.233	0.050	0.050	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.005	0.000	18.249	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.001	-0.001	17.406	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.923	0.962	18.404	0.099	0.099	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.015	0.012	20.823	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.048	-0.011	15.985	0.012	0.012	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.038	-0.020	16.349	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.005	0.006	14.986	0.031	0.031	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.768	-0.917	19.301	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.016	-0.003	17.918	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.877	-0.930	19.366	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.073	-0.031	19.320	0.016	0.016	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.045	-0.007	13.434	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.837	0.894	13.487	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.042	0.027	11.962	0.008	0.008	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.833	-0.916	10.915	0.129	0.129	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.864	-0.909	8.996	0.286	0.286	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.010	-0.002	6.044	0.108	0.108	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.805	-0.897	2.434	-4.708	-1.550	3.113	-2.786	-3.485	-0.029
87	A	89	MET	0	-0.044	-0.020	4.396	-0.211	0.110	0.000	-0.036	-0.286	0.000
88	A	90	LEU	0	0.011	0.017	6.789	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.002	-0.001	8.895	0.017	0.017	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.000	-0.008	11.605	0.020	0.020	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.036	0.009	14.564	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.080	0.080	17.331	0.013	0.013	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.002	0.000	21.045	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.023	-0.016	24.379	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.049	0.030	26.397	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.030	-0.013	20.569	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.009	0.012	23.646	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.768	0.888	26.415	0.049	0.049	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.035	-0.041	26.142	0.011	0.011	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.024	-0.015	20.442	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.049	-0.024	26.081	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.007	-0.011	28.834	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.006	-0.003	27.553	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.040	-0.022	27.700	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.797	-0.884	32.703	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.852	-0.912	35.686	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.856	-0.948	39.356	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.753	0.866	38.314	0.026	0.026	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.855	-0.913	36.061	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.099	-0.043	35.292	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.857	-0.915	30.728	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.016	0.008	30.405	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.003	-0.009	24.753	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.036	-0.006	24.426	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.022	0.007	24.933	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.785	-0.894	22.797	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.011	0.006	18.567	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.858	0.917	20.306	0.029	0.029	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.004	-0.014	20.996	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.059	0.040	17.000	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.007	-0.014	15.961	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.811	0.885	16.231	0.033	0.033	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.921	-0.956	15.665	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.009	0.003	8.845	0.015	0.015	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.007	0.002	12.798	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.001	-0.003	15.174	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.050	-0.020	12.119	0.014	0.014	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.814	0.900	12.254	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.815	0.907	8.232	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.014	-0.009	6.811	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.011	0.015	9.238	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.029	0.006	11.620	0.014	0.014	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.033	-0.022	12.449	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.025	-0.008	15.662	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	CYS	0	-0.015	-0.005	18.084	0.014	0.014	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.056	0.019	21.855	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.054	-0.039	19.267	0.011	0.011	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.009	0.002	18.563	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.035	0.023	20.381	0.006	0.006	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.001	0.002	22.294	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.008	-0.006	17.410	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.004	0.002	20.543	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.018	0.017	22.999	0.006	0.006	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.050	-0.018	19.549	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.004	-0.004	17.983	0.007	0.007	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.911	0.961	22.485	0.047	0.047	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.859	-0.905	26.013	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.079	-0.039	20.937	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.011	0.000	21.873	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.836	0.943	23.941	0.046	0.046	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.056	-0.020	19.533	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.838	0.902	20.831	0.080	0.080	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.016	-0.008	19.001	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.001	-0.025	19.441	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.006	-0.015	21.056	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.023	-0.032	23.632	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.843	-0.917	25.028	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.850	-0.943	28.177	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.010	0.007	30.055	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.063	-0.023	32.916	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.090	0.064	31.801	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.022	-0.029	29.418	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.002	-0.002	24.757	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.884	-0.938	27.972	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.905	0.955	30.547	0.040	0.040	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.051	-0.026	27.191	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.041	0.015	27.855	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.005	-0.009	25.320	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.017	-0.014	24.830	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.065	0.051	24.329	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.018	-0.012	22.507	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.844	-0.916	23.671	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.041	-0.017	20.929	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.003	0.011	23.106	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.012	-0.039	22.133	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.004	0.015	20.621	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.753	0.857	17.403	0.159	0.159	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.037	-0.027	14.781	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.008	0.003	16.794	0.009	0.009	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.900	0.940	12.635	0.155	0.155	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.763	-0.857	15.738	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.817	-0.909	14.954	-0.136	-0.136	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.013	-0.006	15.389	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.030	-0.027	16.937	0.014	0.014	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.891	0.967	10.984	0.097	0.097	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.041	0.036	12.432	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.002	-0.012	10.267	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.003	0.003	13.842	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	CYS	0	0.005	-0.004	15.680	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	SER	0	0.053	0.042	17.903	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.020	0.000	19.614	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.041	-0.025	21.680	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.006	0.023	24.318	0.007	0.007	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.752	0.873	24.529	0.100	0.100	0.000	0.000	0.000	0.000
195	A	197	ASN	0	-0.026	-0.018	27.560	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.752	-0.837	26.136	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.046	-0.041	26.591	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.024	-0.003	22.340	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.022	0.011	21.008	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.000	-0.019	21.560	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.011	0.002	20.473	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.095	-0.065	14.856	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.016	0.011	16.819	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.036	0.035	16.763	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.009	-0.018	13.525	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.047	-0.034	12.623	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.792	-0.845	11.900	-0.225	-0.225	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.016	0.041	11.659	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.007	-0.008	7.196	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.011	-0.013	7.181	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.066	-0.032	8.255	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	MET	0	-0.076	-0.026	6.631	0.009	0.009	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.039	0.020	2.965	-0.838	-0.057	0.268	-0.177	-0.871	0.001
214	A	216	ASN	0	-0.038	-0.018	4.381	-0.306	-0.158	-0.001	-0.012	-0.135	0.000
215	A	217	TYR	0	-0.118	-0.051	7.069	0.033	0.033	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.063	-0.031	2.422	-1.328	-0.183	0.720	-0.283	-1.581	0.001

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