FMO DATABASE

FMODB ID: KGJR3

Calculation Name: 4J9J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J9J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0C6

Base Structure: X-ray

Registration Date: 2023-09-23

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2738439.659666
FMO2-HF: Nuclear repulsion	2651385.308817
FMO2-HF: Total energy	-87054.350849
FMO2-MP2: Total energy	-87310.371293

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:0:LEU)

Summations of interaction energy for fragment #1(A:0: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.
-20.765	-12.717	18.228	-8.527	-17.749	-0.062

Interaction energy analysis for fragmet #1(A:0:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	2	ASP	-1	-0.791	-0.889	3.735	-6.345	-4.372	-0.009	-0.943	-1.021	0.005
4	A	3	LYS	1	0.773	0.866	5.791	1.797	1.797	0.000	0.000	0.000	0.000
5	A	4	VAL	0	-0.001	0.020	7.393	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.016	-0.004	9.698	0.171	0.171	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.043	-0.021	12.758	0.011	0.011	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.043	0.025	15.537	0.040	0.040	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.060	0.007	19.130	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.013	0.018	17.148	0.017	0.017	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.018	0.016	18.606	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.018	-0.013	20.157	0.022	0.022	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.885	-0.905	22.978	-0.231	-0.231	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.021	0.024	20.550	0.034	0.034	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.082	0.048	21.068	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.072	-0.051	21.291	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.006	0.005	15.783	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.005	0.000	16.421	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.003	-0.002	16.788	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.012	0.000	16.337	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.017	0.055	10.922	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.012	0.017	12.964	-0.110	-0.110	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.051	-0.019	15.247	0.033	0.033	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.101	-0.087	11.340	0.090	0.090	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.009	-0.023	7.200	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.013	0.023	10.546	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.049	-0.020	13.046	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.011	0.005	10.439	0.155	0.155	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.004	0.005	9.364	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.037	-0.019	10.820	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.031	0.024	12.999	0.113	0.113	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.020	0.001	15.085	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.035	-0.022	17.582	0.035	0.035	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.047	-0.031	19.264	0.020	0.020	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.880	-0.935	23.014	-0.251	-0.251	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.003	-0.022	25.190	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.934	0.962	28.857	0.145	0.145	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.781	0.869	32.276	0.130	0.130	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.073	-0.053	34.966	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.920	-0.960	37.691	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.001	0.010	40.641	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.880	-0.927	37.393	-0.132	-0.132	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.020	-0.014	32.395	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.027	0.014	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.072	0.035	27.000	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.071	-0.020	27.277	0.018	0.018	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.056	0.027	23.739	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.130	-0.134	23.196	0.021	0.021	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.004	-0.002	22.425	0.018	0.018	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.060	0.026	23.970	0.016	0.016	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.847	0.933	27.157	0.149	0.149	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.990	1.001	28.364	0.191	0.191	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.041	0.019	29.166	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.053	-0.046	27.228	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.013	0.014	30.370	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.015	-0.002	28.497	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.026	0.010	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.002	-0.014	27.802	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.925	0.950	29.580	0.148	0.148	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.825	-0.915	30.903	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.007	-0.003	22.353	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.028	0.014	25.674	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.019	0.007	25.836	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.875	-0.928	25.688	-0.290	-0.290	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.005	-0.023	21.417	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.795	-0.879	21.818	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.874	0.944	23.281	0.246	0.246	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.798	0.905	21.461	0.321	0.321	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.042	0.025	19.985	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.023	-0.009	17.662	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.023	0.021	16.338	0.038	0.038	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.788	-0.904	15.316	-0.654	-0.654	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.011	0.004	18.355	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.042	-0.008	17.080	0.017	0.017	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.016	0.018	20.303	0.014	0.014	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.007	-0.003	23.363	0.012	0.012	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.040	-0.011	25.320	0.008	0.008	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.014	-0.027	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.024	0.006	26.308	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.747	-0.866	30.636	-0.139	-0.139	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.041	-0.004	32.044	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.858	-0.900	33.641	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.017	0.008	29.810	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.018	-0.012	28.531	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.960	0.984	30.623	0.123	0.123	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.049	-0.012	32.281	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	94	VAL	0	0.010	-0.013	26.990	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.809	0.900	25.539	0.255	0.255	0.000	0.000	0.000	0.000
89	A	96	PRO	0	-0.025	0.006	29.989	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.077	-0.033	30.253	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.026	-0.030	25.554	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.027	-0.004	25.899	0.008	0.008	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.036	0.000	20.624	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.006	0.006	18.594	0.032	0.032	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.010	0.004	21.235	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.017	-0.013	17.291	0.023	0.023	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.030	0.015	21.651	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.029	-0.033	21.994	0.002	0.002	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.011	0.016	22.650	0.021	0.021	0.000	0.000	0.000	0.000
100	A	107	GLY	0	-0.015	-0.011	24.631	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.053	-0.019	26.815	0.016	0.016	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.044	0.003	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.835	0.906	29.241	0.077	0.077	0.000	0.000	0.000	0.000
104	A	111	MET	0	0.093	0.044	29.281	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.857	-0.922	31.848	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	113	HIS	0	0.011	0.008	31.643	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	PHE	0	-0.009	-0.020	26.166	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.008	0.003	29.627	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.884	-0.937	32.019	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.046	-0.017	27.876	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	118	PHE	0	-0.024	-0.022	24.193	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.043	0.003	29.108	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.070	-0.037	31.378	0.002	0.002	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.018	-0.006	29.782	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.053	-0.011	25.309	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.797	-0.903	22.277	-0.283	-0.283	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.759	0.856	15.710	0.590	0.590	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.010	0.008	21.792	0.011	0.011	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.005	0.004	18.279	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.005	0.000	20.004	0.030	0.030	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.050	0.005	19.107	0.004	0.004	0.000	0.000	0.000	0.000
122	A	129	THR	0	0.030	0.003	20.437	0.019	0.019	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.044	0.022	23.426	0.014	0.014	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.007	0.006	20.850	0.008	0.008	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.001	-0.007	21.571	0.015	0.015	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.900	-0.939	23.016	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.011	0.007	25.891	0.011	0.011	0.000	0.000	0.000	0.000
128	A	135	PRO	0	0.088	0.037	23.225	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	136	SER	0	-0.050	-0.031	24.249	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.023	-0.010	25.402	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.015	0.014	19.669	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.002	-0.005	23.368	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.024	-0.007	25.430	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	141	ILE	0	0.022	0.063	23.960	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.001	0.009	22.327	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	143	GLN	0	-0.051	-0.017	23.937	0.003	0.003	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.120	-0.106	27.199	0.007	0.007	0.000	0.000	0.000	0.000
138	A	145	PHE	0	-0.005	-0.023	25.547	0.002	0.002	0.000	0.000	0.000	0.000
139	A	146	GLY	0	0.028	0.033	23.389	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.049	-0.001	18.696	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	GLN	0	0.004	0.009	17.569	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.001	0.012	18.620	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.022	-0.015	19.606	0.010	0.010	0.000	0.000	0.000	0.000
144	A	151	VAL	0	0.029	0.022	15.097	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	152	VAL	0	0.011	-0.001	15.759	0.044	0.044	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.013	0.000	14.527	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.018	-0.013	12.410	0.067	0.067	0.000	0.000	0.000	0.000
148	A	155	VAL	0	-0.001	-0.011	13.484	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.025	0.017	12.646	0.031	0.031	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.909	0.939	14.583	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.715	0.796	9.899	-0.393	-0.393	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.076	-0.058	16.262	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.905	-0.943	19.628	0.166	0.166	0.000	0.000	0.000	0.000
154	A	161	GLY	0	-0.002	0.016	17.773	0.007	0.007	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.919	-0.961	15.909	0.337	0.337	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.019	-0.012	10.046	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	164	MET	0	0.017	0.025	14.476	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.035	0.014	15.860	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.036	-0.015	17.807	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	167	THR	0	0.011	-0.001	19.516	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	168	TYR	0	-0.094	-0.065	22.223	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.003	-0.011	21.649	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	GLY	0	0.033	-0.001	20.221	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.888	0.954	20.839	0.067	0.067	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.983	0.999	24.177	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	173	ASN	0	0.049	0.027	22.258	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.067	-0.054	21.021	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.030	0.025	22.722	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	176	ILE	0	-0.011	0.004	19.160	0.014	0.014	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.062	0.014	17.065	0.005	0.005	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.016	-0.021	10.458	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.898	0.938	13.146	-0.391	-0.391	0.000	0.000	0.000	0.000
173	A	180	ASP	-1	-0.814	-0.908	14.173	0.266	0.266	0.000	0.000	0.000	0.000
174	A	181	TRP	0	0.020	0.012	15.958	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.019	0.010	10.537	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	183	VAL	0	0.019	0.012	13.744	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.904	-0.954	15.730	0.043	0.043	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.020	-0.022	14.969	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.778	-0.881	13.514	0.042	0.042	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.890	0.950	16.801	-0.162	-0.162	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.791	0.911	20.115	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.056	0.034	19.825	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.051	-0.034	16.470	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.031	0.025	15.949	0.017	0.017	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.792	-0.874	12.328	-0.873	-0.873	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.022	0.020	10.122	0.134	0.134	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.012	0.003	10.598	-0.196	-0.196	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.019	0.016	6.941	0.159	0.159	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.025	-0.030	9.982	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	197	SER	0	0.035	-0.003	10.184	0.058	0.058	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.068	-0.011	12.335	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	199	ASP	-1	-0.793	-0.887	13.343	0.164	0.164	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.970	0.981	13.238	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	201	VAL	0	-0.055	-0.046	13.371	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.107	0.056	10.013	0.073	0.073	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.003	0.029	10.666	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	204	LYS	1	0.810	0.868	11.209	0.346	0.346	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.031	-0.006	11.520	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.079	-0.040	10.160	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	207	TYR	0	0.015	-0.009	6.022	0.097	0.097	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.681	-0.806	7.286	0.528	0.528	0.000	0.000	0.000	0.000
202	A	209	THR	0	0.015	0.002	3.185	-0.082	0.316	0.032	-0.095	-0.334	0.000
203	A	210	GLU	-1	-0.906	-0.920	3.886	1.251	1.576	0.005	-0.119	-0.211	-0.001
204	A	211	MET	0	-0.020	0.034	6.241	0.194	0.194	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.011	0.004	1.973	0.543	-1.359	5.877	-1.049	-2.926	0.002
206	A	213	ARG	1	0.945	0.969	2.253	-3.235	-1.696	2.484	-1.235	-2.789	0.000
207	A	214	PHE	0	-0.041	-0.006	3.086	0.345	-0.401	0.079	0.892	-0.226	0.000
208	A	215	VAL	0	0.018	-0.011	6.179	-0.107	-0.107	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.784	0.875	2.745	-0.448	1.319	0.829	-0.658	-1.938	0.000
210	A	217	PRO	0	-0.020	0.005	5.012	-0.486	-0.417	-0.001	-0.005	-0.062	0.000
211	A	218	LEU	0	-0.089	-0.041	7.688	-0.343	-0.343	0.000	0.000	0.000	0.000
212	A	219	THR	0	0.000	-0.010	8.506	-0.271	-0.271	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.031	-0.006	8.453	0.092	0.092	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.031	0.000	9.730	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.002	0.003	7.763	-0.183	-0.183	0.000	0.000	0.000	0.000
216	A	223	ILE	0	-0.021	-0.001	4.833	0.429	0.429	0.000	0.000	0.000	0.000
217	A	224	ILE	0	-0.018	-0.021	7.254	-0.637	-0.637	0.000	0.000	0.000	0.000
218	A	225	ALA	0	0.030	0.007	5.623	0.345	0.345	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.039	0.019	7.760	0.028	0.028	0.000	0.000	0.000	0.000
220	A	227	GLY	0	-0.010	-0.004	9.960	0.049	0.049	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.024	-0.002	11.298	0.100	0.100	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.004	0.020	11.554	0.064	0.064	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.018	0.006	13.618	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.892	0.947	14.751	0.374	0.374	0.000	0.000	0.000	0.000
225	A	232	MET	0	0.061	0.022	12.676	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.950	-0.981	11.509	-0.538	-0.538	0.000	0.000	0.000	0.000
227	A	234	HIS	0	0.054	0.007	9.835	-0.095	-0.095	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.007	0.001	8.155	-0.159	-0.159	0.000	0.000	0.000	0.000
229	A	236	LEU	0	0.046	0.027	6.909	-0.353	-0.353	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.973	-0.979	4.805	-0.923	-0.923	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.038	-0.011	2.756	-2.456	-0.874	0.512	-0.806	-1.288	-0.009
232	A	239	PHE	0	-0.004	0.002	2.375	-7.933	-4.890	8.420	-4.509	-6.954	-0.059

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:LEU)