FMO DATABASE

FMODB ID: 4J5NN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2740977.699579
FMO2-HF: Nuclear repulsion	2653922.309809
FMO2-HF: Total energy	-87055.38977
FMO2-MP2: Total energy	-87311.404971

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.
-19.981	-10.841	14.548	-6.923	-16.765	-0.042

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 : -0.012 / 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	2	ASP	-1	-0.788	-0.878	3.811	-6.506	-4.347	-0.012	-1.085	-1.061	0.006
4	A	3	LYS	1	0.771	0.861	5.821	1.711	1.711	0.000	0.000	0.000	0.000
5	A	4	VAL	0	-0.009	0.016	7.599	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.003	0.006	9.880	0.142	0.142	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.040	-0.023	12.779	0.015	0.015	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.010	-0.005	15.570	0.032	0.032	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.057	0.011	19.166	0.006	0.006	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.004	0.009	17.268	0.015	0.015	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.020	0.015	18.745	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.009	-0.004	20.303	0.018	0.018	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.818	-0.898	23.084	-0.191	-0.191	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.035	0.035	20.519	0.026	0.026	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.090	0.053	21.215	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.075	-0.056	21.456	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.015	-0.005	15.425	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.002	-0.003	16.571	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.005	-0.010	16.941	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.022	-0.004	16.346	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.023	0.019	11.008	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.008	0.022	13.075	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.058	-0.024	15.257	0.024	0.024	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.080	-0.050	11.343	0.077	0.077	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.006	-0.020	7.557	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.040	0.043	10.532	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.054	-0.014	13.031	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.053	-0.022	10.171	0.172	0.172	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.004	0.008	9.471	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.043	-0.023	11.017	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.017	0.014	13.156	0.106	0.106	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.022	0.005	15.308	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.034	-0.019	17.477	0.033	0.033	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.043	-0.032	19.185	0.019	0.019	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.861	-0.921	22.947	-0.221	-0.221	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.003	-0.017	25.120	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.919	0.961	28.783	0.129	0.129	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.759	0.831	32.197	0.117	0.117	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.069	-0.052	34.969	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.916	-0.954	37.653	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.007	0.003	40.570	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.875	-0.932	37.144	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.025	-0.009	32.316	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.022	0.020	32.386	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.065	0.030	27.035	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.051	-0.015	27.260	0.017	0.017	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.071	0.035	23.780	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.114	-0.096	23.248	0.021	0.021	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.030	0.009	21.856	0.020	0.020	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.061	0.031	23.969	0.016	0.016	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.802	0.905	27.146	0.132	0.132	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.902	0.963	27.496	0.185	0.185	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.029	0.010	29.219	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.038	-0.039	27.307	0.004	0.004	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.019	0.016	30.447	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.029	-0.013	28.507	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.040	0.016	31.585	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.016	-0.020	27.865	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.896	0.913	29.803	0.138	0.138	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.808	-0.883	31.116	-0.175	-0.175	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.020	0.004	22.474	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.030	0.013	25.889	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.022	0.015	26.043	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.807	-0.884	25.789	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.011	-0.023	21.600	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.723	-0.837	22.006	-0.327	-0.327	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.766	0.876	23.407	0.257	0.257	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.775	0.884	21.639	0.296	0.296	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.044	0.031	20.075	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.026	-0.011	17.850	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.024	0.020	16.349	0.034	0.034	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.796	-0.891	15.423	-0.608	-0.608	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.002	0.003	18.575	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.042	-0.008	16.921	0.017	0.017	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.017	0.023	20.174	0.014	0.014	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.009	-0.002	23.181	0.011	0.011	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.044	-0.029	25.164	0.006	0.006	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.016	-0.029	31.828	0.000	0.000	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.033	0.009	25.187	0.005	0.005	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.716	-0.810	30.424	-0.124	-0.124	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.053	0.008	31.839	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.853	-0.908	33.410	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.022	0.009	29.513	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.020	-0.012	28.235	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.947	0.977	30.603	0.112	0.112	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.037	-0.011	32.426	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	94	VAL	0	0.008	-0.014	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.788	0.879	25.450	0.243	0.243	0.000	0.000	0.000	0.000
89	A	96	PRO	0	-0.020	0.002	30.016	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.062	-0.024	30.499	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.048	-0.035	25.625	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.018	-0.003	25.937	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.038	-0.002	20.837	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.005	0.007	18.694	0.030	0.030	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.019	-0.006	21.262	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.015	-0.010	17.052	0.022	0.022	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.028	0.015	21.643	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.019	-0.033	21.741	0.002	0.002	0.000	0.000	0.000	0.000
99	A	106	GLY	0	-0.008	0.007	22.381	0.018	0.018	0.000	0.000	0.000	0.000
100	A	107	GLY	0	-0.014	-0.008	24.361	0.003	0.003	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.054	-0.017	26.552	0.015	0.015	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.047	0.004	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.800	0.889	29.367	0.064	0.064	0.000	0.000	0.000	0.000
104	A	111	MET	0	0.090	0.042	28.985	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.830	-0.902	31.990	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	113	HIS	0	0.000	0.003	31.515	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	PHE	0	0.018	-0.017	26.280	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.000	0.003	29.642	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.873	-0.939	32.032	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.048	-0.015	27.892	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	118	PHE	0	-0.017	-0.020	24.172	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.047	0.001	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.068	-0.033	31.386	0.001	0.001	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.028	-0.003	29.805	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.058	-0.009	25.353	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.778	-0.873	22.207	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.766	0.857	15.748	0.553	0.553	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.017	0.005	21.820	0.011	0.011	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.009	0.003	18.037	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.007	-0.001	20.125	0.027	0.027	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.047	0.004	18.582	0.012	0.012	0.000	0.000	0.000	0.000
122	A	129	THR	0	0.048	0.005	20.466	0.018	0.018	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.020	0.013	23.451	0.013	0.013	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.012	0.008	20.916	0.006	0.006	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.008	0.003	21.002	0.013	0.013	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.814	-0.883	23.007	0.012	0.012	0.000	0.000	0.000	0.000
127	A	134	ASN	0	0.002	0.015	25.891	0.007	0.007	0.000	0.000	0.000	0.000
128	A	135	PRO	0	0.090	0.042	23.050	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	136	SER	0	-0.056	-0.035	24.251	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.010	-0.007	25.541	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.001	0.008	19.790	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.001	-0.009	23.435	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.045	-0.017	25.422	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	141	ILE	0	0.010	0.014	24.328	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.001	0.013	22.349	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	143	GLN	0	-0.046	-0.016	23.941	0.002	0.002	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.084	-0.050	27.201	0.006	0.006	0.000	0.000	0.000	0.000
138	A	145	PHE	0	-0.005	-0.018	25.645	0.001	0.001	0.000	0.000	0.000	0.000
139	A	146	GLY	0	0.042	0.044	23.403	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.045	-0.006	18.582	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.037	-0.017	17.585	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.000	0.009	18.630	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.023	-0.017	19.611	0.011	0.011	0.000	0.000	0.000	0.000
144	A	151	VAL	0	0.023	0.020	15.150	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	152	VAL	0	0.012	-0.003	15.922	0.043	0.043	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.017	0.002	14.672	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.020	-0.014	12.559	0.060	0.060	0.000	0.000	0.000	0.000
148	A	155	VAL	0	-0.012	-0.017	13.222	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.038	0.024	12.665	0.022	0.022	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.925	0.951	14.449	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.741	0.808	9.677	-0.464	-0.464	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.058	-0.047	16.165	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.901	-0.942	19.677	0.186	0.186	0.000	0.000	0.000	0.000
154	A	161	GLY	0	-0.032	-0.008	17.699	0.006	0.006	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.923	-0.957	15.861	0.360	0.360	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.018	-0.014	9.867	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	164	MET	0	0.019	0.026	14.524	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.029	0.011	15.806	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.027	-0.009	17.729	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	167	THR	0	0.024	0.006	19.319	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	168	TYR	0	-0.115	-0.084	22.012	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.004	-0.014	21.469	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	GLY	0	0.030	0.009	20.069	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.882	0.949	20.689	0.043	0.043	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.900	0.958	23.981	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	173	ASN	0	0.055	0.028	22.285	0.004	0.004	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.051	-0.048	20.939	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.022	0.022	22.720	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	176	ILE	0	-0.027	-0.005	19.177	0.012	0.012	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.068	0.025	17.031	0.008	0.008	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.021	-0.028	10.295	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.872	0.900	12.894	-0.390	-0.390	0.000	0.000	0.000	0.000
173	A	180	ASP	-1	-0.794	-0.875	13.921	0.290	0.290	0.000	0.000	0.000	0.000
174	A	181	TRP	0	0.022	0.009	15.951	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.018	0.009	10.331	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	183	VAL	0	0.021	0.013	13.627	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.853	-0.905	15.557	0.041	0.041	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.017	-0.020	15.099	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.758	-0.854	13.207	0.041	0.041	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.897	0.951	16.793	-0.167	-0.167	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.761	0.873	20.107	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.063	0.041	19.813	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.044	-0.029	16.476	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.030	0.023	15.952	0.014	0.014	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.803	-0.889	12.429	-0.890	-0.890	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.020	0.017	10.311	0.133	0.133	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.028	-0.001	10.767	-0.178	-0.178	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.028	0.019	6.681	0.144	0.144	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.024	-0.027	9.797	-0.110	-0.110	0.000	0.000	0.000	0.000
190	A	197	SER	0	0.024	0.004	10.037	0.048	0.048	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.070	-0.027	12.260	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	199	ASP	-1	-0.804	-0.882	13.031	0.217	0.217	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.977	0.984	13.040	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	201	VAL	0	-0.046	-0.042	13.434	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.081	0.039	9.907	0.078	0.078	0.000	0.000	0.000	0.000
196	A	203	THR	0	0.004	0.034	10.527	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	204	LYS	1	0.809	0.864	11.280	0.238	0.238	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.029	-0.003	11.780	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.081	-0.042	10.241	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	207	TYR	0	0.009	0.000	6.167	0.041	0.041	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.701	-0.797	7.253	0.653	0.653	0.000	0.000	0.000	0.000
202	A	209	THR	0	0.026	0.008	3.296	-0.056	0.331	0.025	-0.100	-0.312	0.000
203	A	210	GLU	-1	-0.917	-0.942	3.672	1.136	1.589	0.012	-0.198	-0.267	-0.001
204	A	211	MET	0	-0.010	0.013	6.186	0.230	0.230	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.007	0.003	2.182	-0.629	-0.819	3.450	-0.623	-2.637	0.003
206	A	213	ARG	1	0.935	0.969	2.248	-3.272	-1.948	3.629	-1.847	-3.107	0.000
207	A	214	PHE	0	-0.045	-0.010	2.905	1.215	-0.538	0.113	1.910	-0.270	0.000
208	A	215	VAL	0	0.013	-0.014	6.146	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.796	0.879	2.573	-0.543	1.233	1.322	-0.828	-2.270	0.000
210	A	217	PRO	0	-0.017	0.004	4.782	-0.546	-0.455	-0.001	-0.010	-0.079	0.000
211	A	218	LEU	0	-0.084	-0.033	7.623	-0.341	-0.341	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.017	-0.034	8.383	-0.264	-0.264	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.055	-0.018	8.443	0.074	0.074	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.019	0.006	9.723	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.002	0.001	7.757	-0.179	-0.179	0.000	0.000	0.000	0.000
216	A	223	ILE	0	-0.034	-0.012	4.860	0.442	0.442	0.000	0.000	0.000	0.000
217	A	224	ILE	0	-0.019	-0.021	7.254	-0.600	-0.600	0.000	0.000	0.000	0.000
218	A	225	ALA	0	0.028	0.005	5.476	0.347	0.347	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.041	0.021	7.611	0.003	0.003	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.026	0.006	9.951	0.068	0.068	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.002	-0.009	11.377	0.086	0.086	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.011	0.016	11.464	0.053	0.053	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.026	0.006	13.572	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.825	0.901	14.823	0.336	0.336	0.000	0.000	0.000	0.000
225	A	232	MET	0	0.048	0.028	12.614	-0.089	-0.089	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.854	-0.921	11.719	-0.471	-0.471	0.000	0.000	0.000	0.000
227	A	234	HIS	0	0.038	-0.002	9.927	-0.094	-0.094	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.004	-0.005	8.229	-0.084	-0.084	0.000	0.000	0.000	0.000
229	A	236	LEU	0	0.031	0.026	7.471	-0.325	-0.325	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.902	-0.957	5.110	-0.887	-0.887	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.047	-0.015	2.875	-2.391	-0.845	0.286	-0.716	-1.117	-0.008
232	A	239	PHE	0	-0.025	-0.007	2.562	-6.640	-3.293	5.724	-3.426	-5.645	-0.042

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