FMO DATABASE

FMODB ID: 4JQ8N

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	OptH
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	-2646179.26253
FMO2-HF: Nuclear repulsion	2560411.770027
FMO2-HF: Total energy	-85767.492503
FMO2-MP2: Total energy	-86012.80947

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.
-11.673	-1.446	4.985	-4.998	-10.213	-0.026

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 : -0.014 / q_NPA : -0.008

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	0.003	3.815	-1.026	0.870	-0.024	-0.900	-0.972	0.002
4	A	6	ALA	0	-0.029	0.002	5.936	0.144	0.144	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.020	-0.002	9.684	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.010	-0.007	12.134	0.047	0.047	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.036	-0.023	15.686	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.040	0.003	18.691	0.015	0.015	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.070	0.030	22.316	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	CYS	0	-0.101	-0.055	22.800	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.036	0.023	24.862	0.006	0.006	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.048	0.022	25.811	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.038	-0.030	26.805	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.855	-0.933	28.880	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.039	0.031	25.481	0.005	0.005	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.021	0.020	20.107	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.835	-0.937	21.612	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.008	0.002	20.805	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.889	0.936	20.512	0.094	0.094	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.764	-0.913	18.248	-0.164	-0.164	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.023	0.017	16.323	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.008	-0.013	15.481	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.044	-0.024	15.695	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.042	0.016	11.221	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.054	-0.014	11.306	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.032	0.001	11.183	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.770	-0.885	10.305	-0.411	-0.411	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.009	-0.002	6.078	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.895	-0.947	6.875	-0.647	-0.647	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.846	0.941	8.858	0.306	0.306	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.066	-0.030	4.671	-0.085	-0.001	-0.001	-0.002	-0.081	0.000
32	A	34	ASN	0	-0.077	-0.030	4.608	-0.440	-0.259	-0.001	-0.010	-0.170	0.000
33	A	35	VAL	0	-0.038	-0.009	2.307	-2.629	-1.647	2.706	-0.935	-2.753	-0.003
34	A	36	ASN	0	0.018	0.009	3.636	0.333	0.880	0.007	-0.049	-0.504	0.000
35	A	37	PHE	0	0.022	-0.004	5.673	-0.317	-0.317	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.954	0.988	8.308	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.032	-0.006	11.505	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.029	0.008	12.076	0.041	0.041	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.044	0.017	16.694	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.049	0.032	20.118	0.014	0.014	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.026	0.016	23.158	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.792	0.873	25.755	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.004	-0.005	28.364	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.039	-0.018	28.008	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.906	0.955	30.196	0.033	0.033	0.000	0.000	0.000	0.000
46	A	48	GLN	0	0.010	0.003	32.222	0.005	0.005	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.034	0.028	32.229	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.036	-0.023	32.838	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.781	-0.866	33.769	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.021	-0.033	30.184	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.886	0.956	34.438	0.040	0.040	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.782	0.864	37.526	0.031	0.031	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.910	0.962	35.102	0.055	0.055	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.809	-0.890	37.628	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.017	0.001	37.023	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.033	0.007	37.418	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.011	-0.001	38.695	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.928	-0.970	36.967	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.005	-0.008	34.652	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.939	0.983	30.757	0.039	0.039	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.040	0.015	27.418	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.047	0.021	23.497	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.012	0.017	21.533	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.002	-0.008	23.612	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.884	-0.961	25.720	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.021	-0.015	20.393	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.007	0.005	20.893	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.880	0.942	22.148	0.043	0.043	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.002	-0.001	17.985	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.009	0.003	17.232	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.933	0.967	18.398	0.081	0.081	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.003	-0.003	20.904	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.046	-0.013	16.218	0.022	0.022	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.028	-0.011	16.601	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.025	-0.011	15.420	0.023	0.023	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.817	-0.929	18.965	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.012	-0.015	17.496	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.896	-0.940	18.854	0.023	0.023	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.072	-0.039	18.713	0.018	0.018	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.064	-0.014	12.742	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.868	0.913	13.275	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.040	0.026	11.549	0.036	0.036	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.905	-0.970	10.184	0.228	0.228	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.908	-0.939	8.680	0.533	0.533	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.043	-0.020	5.950	0.164	0.164	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.810	-0.920	2.672	-3.775	0.151	1.564	-2.524	-2.965	-0.026
87	A	89	MET	0	-0.044	-0.021	4.458	-0.400	0.003	0.005	-0.055	-0.354	0.000
88	A	90	LEU	0	-0.006	0.016	6.770	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.020	0.009	8.858	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.024	-0.021	11.484	0.024	0.024	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.015	-0.001	14.333	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.090	0.059	17.086	0.014	0.014	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.002	0.000	20.644	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.003	-0.003	23.939	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.022	0.017	25.904	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.014	-0.002	20.675	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.007	0.010	23.519	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.780	0.896	26.381	0.046	0.046	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.035	-0.045	25.911	0.011	0.011	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.036	-0.013	20.328	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.038	-0.017	25.841	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.003	-0.002	28.438	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.019	0.007	27.062	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.039	-0.032	27.436	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.847	-0.902	32.547	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.866	-0.910	35.535	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.843	-0.946	39.125	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.744	0.855	37.852	0.025	0.025	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.896	-0.911	36.376	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.078	-0.038	35.482	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.969	-0.983	30.930	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.014	-0.006	29.838	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.020	-0.009	24.192	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.048	-0.021	24.202	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.026	0.011	24.645	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.768	-0.885	22.739	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.003	0.005	18.327	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.957	0.970	19.910	0.018	0.018	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.005	-0.022	20.553	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.057	0.046	16.369	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.023	0.000	15.661	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.864	0.917	15.893	0.024	0.024	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.919	-0.947	15.266	0.067	0.067	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.004	-0.010	8.817	0.017	0.017	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.017	-0.018	12.489	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.016	0.002	14.862	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.062	-0.024	11.997	0.016	0.016	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.814	0.906	11.497	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.865	0.957	7.661	-0.180	-0.180	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.002	-0.001	6.635	0.018	0.018	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.004	0.013	9.316	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.016	0.002	11.259	0.009	0.009	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.035	-0.016	12.130	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.025	-0.004	15.229	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	CYS	0	-0.044	-0.017	17.673	0.017	0.017	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.065	0.026	21.463	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.051	-0.032	18.684	0.013	0.013	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.036	0.029	18.472	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.006	0.011	20.087	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.001	0.003	21.900	0.008	0.008	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.006	-0.011	17.090	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.017	-0.002	20.328	0.008	0.008	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.024	0.015	22.750	0.007	0.007	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.042	-0.015	19.433	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.035	-0.022	17.903	0.009	0.009	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.986	1.027	22.408	0.045	0.045	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.967	-0.987	25.844	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.115	-0.065	20.524	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.019	-0.003	21.490	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.964	1.006	23.384	0.049	0.049	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.028	-0.009	19.374	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.921	0.960	20.412	0.113	0.113	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.013	-0.005	18.569	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.016	0.013	19.335	0.009	0.009	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.020	-0.028	20.884	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.032	-0.031	23.411	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.832	-0.897	24.832	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.860	-0.957	27.627	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.014	0.009	29.646	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.076	-0.034	32.462	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.093	0.057	30.997	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.014	-0.016	28.959	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.008	-0.004	24.260	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.919	-0.950	27.339	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.935	0.978	30.137	0.045	0.045	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.052	-0.031	27.021	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.007	0.006	27.714	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.007	-0.021	24.840	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.054	-0.042	24.345	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	HIS	0	0.055	0.034	23.852	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.040	-0.015	22.030	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.849	-0.925	23.482	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.039	-0.016	20.655	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.023	0.010	22.744	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.033	-0.024	21.811	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.005	0.015	20.666	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.758	0.869	17.491	0.191	0.191	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.048	-0.037	14.766	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.033	0.013	16.679	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.970	0.985	12.291	0.221	0.221	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.861	-0.924	15.370	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.947	-0.994	14.748	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.002	0.007	15.318	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.054	-0.036	16.616	0.015	0.015	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.932	0.976	10.717	0.125	0.125	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.023	0.021	12.501	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.001	-0.002	10.173	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.026	0.008	13.460	0.009	0.009	0.000	0.000	0.000	0.000
189	A	191	CYS	0	0.024	0.007	15.677	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	192	SER	0	0.048	0.037	17.873	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.051	0.014	19.609	0.007	0.007	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.003	-0.007	21.608	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.002	0.015	23.921	0.009	0.009	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.771	0.888	24.682	0.111	0.111	0.000	0.000	0.000	0.000
195	A	197	ASN	0	-0.044	-0.025	27.382	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.782	-0.893	26.110	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.061	-0.031	26.940	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.030	-0.005	22.606	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.027	0.008	20.768	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.034	0.010	21.695	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.005	-0.002	20.320	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.091	-0.088	14.849	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.003	0.020	17.005	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.040	0.029	16.970	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.002	-0.011	13.750	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.019	-0.002	12.770	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.820	-0.884	11.986	-0.289	-0.289	0.000	0.000	0.000	0.000
208	A	210	MET	0	0.007	0.021	11.386	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.001	0.001	7.172	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.012	0.003	7.308	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.046	-0.022	8.258	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	214	MET	0	-0.087	-0.026	6.331	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.033	0.011	3.097	-0.772	-0.054	0.132	-0.160	-0.690	0.001
214	A	216	ASN	0	-0.053	-0.026	4.265	-0.445	-0.275	-0.001	-0.023	-0.147	0.000
215	A	217	TYR	0	-0.095	-0.029	7.016	0.052	0.052	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.004	0.012	2.523	-1.494	-0.174	0.598	-0.340	-1.577	0.000

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