FMO DATABASE

FMODB ID: 5JJKZ

Calculation Name: 2J5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J5U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y6Y4

Base Structure: X-ray

Registration Date: 2023-09-21

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2198028.79845
FMO2-HF: Nuclear repulsion	2118183.641615
FMO2-HF: Total energy	-79845.156835
FMO2-MP2: Total energy	-80079.541471

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:74:THR)

Summations of interaction energy for fragment #1(A:74:THR)

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.
-7.357	-2.217	7.393	-5.213	-7.319	-0.011

Interaction energy analysis for fragmet #1(A:74:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.012

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	76	ASN	0	-0.034	-0.041	3.228	-2.760	-0.031	0.005	-1.182	-1.551	0.001
4	A	77	GLN	0	-0.024	0.013	2.029	-3.293	-1.587	6.762	-3.734	-4.734	-0.012
5	A	78	HIS	0	0.029	-0.004	2.309	-1.358	-0.653	0.626	-0.297	-1.034	0.000
6	A	79	LEU	0	0.036	0.029	5.518	0.084	0.084	0.000	0.000	0.000	0.000
7	A	80	LYS	1	0.905	0.967	7.185	-0.918	-0.918	0.000	0.000	0.000	0.000
8	A	81	GLU	-1	-0.941	-0.984	8.771	0.030	0.030	0.000	0.000	0.000	0.000
9	A	82	ARG	1	0.985	1.011	6.773	0.732	0.732	0.000	0.000	0.000	0.000
10	A	83	LEU	0	-0.018	-0.016	10.785	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	84	GLU	-1	-0.930	-0.962	12.672	0.392	0.392	0.000	0.000	0.000	0.000
12	A	85	GLU	-1	-0.929	-0.980	14.001	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	86	LEU	0	-0.100	-0.028	14.240	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	87	ALA	0	0.063	0.018	16.169	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	88	GLN	0	-0.016	0.008	18.342	0.009	0.009	0.000	0.000	0.000	0.000
16	A	89	LEU	0	0.007	-0.001	18.576	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	90	GLU	-1	-0.975	-0.989	19.507	-0.095	-0.095	0.000	0.000	0.000	0.000
18	A	91	SER	0	-0.035	-0.019	22.210	0.004	0.004	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.866	-0.923	24.220	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	93	VAL	0	-0.049	-0.041	24.112	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	94	ALA	0	-0.042	-0.021	26.490	0.001	0.001	0.000	0.000	0.000	0.000
22	A	95	ASP	-1	-0.858	-0.913	28.482	0.012	0.012	0.000	0.000	0.000	0.000
23	A	96	LEU	0	0.017	0.013	28.219	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	97	LYS	1	0.823	0.906	26.852	0.076	0.076	0.000	0.000	0.000	0.000
25	A	98	LYS	1	0.922	0.965	31.875	0.002	0.002	0.000	0.000	0.000	0.000
26	A	99	GLU	-1	-0.892	-0.940	34.345	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	100	ASN	0	-0.066	-0.053	34.670	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	101	LYS	1	0.868	0.942	36.250	0.028	0.028	0.000	0.000	0.000	0.000
29	A	102	ASP	-1	-0.803	-0.904	37.954	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	103	LEU	0	-0.036	-0.014	38.396	0.000	0.000	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.833	0.902	36.633	0.053	0.053	0.000	0.000	0.000	0.000
32	A	105	GLU	-1	-0.858	-0.926	41.828	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	106	SER	0	-0.095	-0.038	44.170	0.003	0.003	0.000	0.000	0.000	0.000
34	A	107	LEU	0	-0.091	-0.037	43.835	0.001	0.001	0.000	0.000	0.000	0.000
35	A	108	ASP	-1	-0.882	-0.941	46.479	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.120	-0.057	42.272	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	110	THR	0	0.046	0.018	43.326	0.001	0.001	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.935	-0.960	40.846	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	112	SER	0	0.000	0.008	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	113	ILE	0	-0.001	-0.022	36.500	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	114	ARG	1	0.897	0.927	29.599	0.085	0.085	0.000	0.000	0.000	0.000
42	A	115	ASP	-1	-0.866	-0.906	33.695	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	116	TYR	0	-0.017	-0.038	28.456	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	117	ASP	-1	-0.875	-0.905	34.218	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	118	PRO	0	-0.064	-0.040	29.993	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	119	LEU	0	0.021	0.017	31.728	0.007	0.007	0.000	0.000	0.000	0.000
47	A	120	ASN	0	-0.006	-0.002	27.072	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	121	ALA	0	-0.040	-0.033	28.498	0.012	0.012	0.000	0.000	0.000	0.000
49	A	122	SER	0	0.028	0.018	27.090	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	123	VAL	0	-0.032	-0.009	26.658	0.015	0.015	0.000	0.000	0.000	0.000
51	A	124	ILE	0	-0.019	-0.025	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	125	SER	0	-0.055	-0.033	31.526	0.002	0.002	0.000	0.000	0.000	0.000
53	A	126	ARG	1	0.855	0.919	25.004	0.272	0.272	0.000	0.000	0.000	0.000
54	A	127	ASN	0	0.023	0.031	31.432	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	128	PRO	0	0.055	0.003	30.863	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	129	THR	0	-0.058	-0.028	32.042	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	130	ASN	0	0.030	0.007	34.273	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	131	TRP	0	0.012	0.025	25.184	0.013	0.013	0.000	0.000	0.000	0.000
59	A	132	ASN	0	0.004	0.002	27.445	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	133	ASP	-1	-0.777	-0.868	29.834	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	134	GLN	0	-0.021	-0.031	32.502	0.008	0.008	0.000	0.000	0.000	0.000
62	A	135	VAL	0	-0.007	0.011	28.240	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.938	-0.957	31.682	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	137	ILE	0	-0.013	-0.006	30.332	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	138	ASP	-1	-0.851	-0.938	31.911	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.887	0.959	33.010	0.129	0.129	0.000	0.000	0.000	0.000
67	A	140	GLY	0	-0.001	-0.015	35.872	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	141	SER	0	0.007	0.010	39.103	0.004	0.004	0.000	0.000	0.000	0.000
69	A	142	SER	0	-0.131	-0.069	42.158	0.003	0.003	0.000	0.000	0.000	0.000
70	A	143	ASP	-1	-0.848	-0.924	37.626	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	144	GLY	0	-0.027	-0.019	38.735	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	145	VAL	0	-0.033	-0.011	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	146	LYS	1	0.943	0.946	38.670	0.078	0.078	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.005	-0.006	38.948	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.892	-0.964	38.332	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	149	MET	0	-0.038	0.016	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	150	ALA	0	0.018	0.008	31.477	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	151	VAL	0	0.028	0.013	28.273	0.004	0.004	0.000	0.000	0.000	0.000
79	A	152	THR	0	-0.064	-0.036	25.453	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	153	THR	0	0.055	0.037	21.317	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	154	PRO	0	0.053	0.006	18.637	0.008	0.008	0.000	0.000	0.000	0.000
82	A	155	SER	0	0.002	0.006	17.023	0.022	0.022	0.000	0.000	0.000	0.000
83	A	156	GLY	0	-0.017	-0.013	19.128	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	157	LEU	0	-0.028	-0.020	22.661	0.005	0.005	0.000	0.000	0.000	0.000
85	A	158	ILE	0	0.010	-0.007	24.092	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	159	GLY	0	0.052	0.012	26.726	0.000	0.000	0.000	0.000	0.000	0.000
87	A	160	LYS	1	0.907	0.975	30.511	0.139	0.139	0.000	0.000	0.000	0.000
88	A	161	VAL	0	0.004	0.013	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	162	THR	0	0.000	0.005	36.129	0.006	0.006	0.000	0.000	0.000	0.000
90	A	163	THR	0	0.017	0.005	38.937	0.006	0.006	0.000	0.000	0.000	0.000
91	A	164	THR	0	-0.019	-0.008	39.617	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	165	GLY	0	0.055	0.038	41.036	0.005	0.005	0.000	0.000	0.000	0.000
93	A	166	ALA	0	-0.025	-0.042	42.378	0.000	0.000	0.000	0.000	0.000	0.000
94	A	167	LYS	1	0.959	0.959	39.847	0.080	0.080	0.000	0.000	0.000	0.000
95	A	168	SER	0	0.044	0.065	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	169	ALA	0	0.032	-0.002	36.462	0.008	0.008	0.000	0.000	0.000	0.000
97	A	170	THR	0	0.039	0.051	35.603	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	171	VAL	0	-0.019	-0.009	30.759	0.006	0.006	0.000	0.000	0.000	0.000
99	A	172	GLU	-1	-0.928	-0.963	33.019	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	173	LEU	0	0.007	-0.009	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.027	-0.032	26.636	0.009	0.009	0.000	0.000	0.000	0.000
102	A	175	THR	0	-0.098	-0.071	26.084	0.002	0.002	0.000	0.000	0.000	0.000
103	A	176	SER	0	-0.010	0.012	29.267	0.002	0.002	0.000	0.000	0.000	0.000
104	A	177	SER	0	-0.054	-0.027	32.831	0.003	0.003	0.000	0.000	0.000	0.000
105	A	178	ASP	-1	-0.860	-0.922	35.398	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	179	VAL	0	0.027	-0.004	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	180	LYS	1	0.884	0.943	39.268	0.110	0.110	0.000	0.000	0.000	0.000
108	A	181	ASN	0	-0.019	0.002	33.383	0.010	0.010	0.000	0.000	0.000	0.000
109	A	182	ARG	1	0.910	0.955	35.696	0.100	0.100	0.000	0.000	0.000	0.000
110	A	183	VAL	0	0.013	0.015	32.045	0.002	0.002	0.000	0.000	0.000	0.000
111	A	184	SER	0	-0.014	0.006	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	185	ALA	0	0.002	-0.002	31.529	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	186	LYS	1	0.912	0.956	32.095	0.106	0.106	0.000	0.000	0.000	0.000
114	A	187	VAL	0	0.016	0.022	29.415	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	188	GLN	0	-0.038	-0.029	26.882	0.007	0.007	0.000	0.000	0.000	0.000
116	A	189	GLY	0	0.056	0.007	29.205	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	190	LYS	1	0.909	0.959	31.019	0.052	0.052	0.000	0.000	0.000	0.000
118	A	191	GLU	-1	-0.899	-0.940	33.194	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	192	ASN	0	-0.029	-0.016	33.231	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	193	ALA	0	0.060	0.039	34.401	0.005	0.005	0.000	0.000	0.000	0.000
121	A	194	PHE	0	-0.043	-0.043	34.919	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	195	GLY	0	0.081	0.045	36.167	0.003	0.003	0.000	0.000	0.000	0.000
123	A	196	ILE	0	-0.073	-0.025	36.367	0.000	0.000	0.000	0.000	0.000	0.000
124	A	197	ILE	0	0.003	0.010	30.119	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	198	ASN	0	-0.069	-0.081	33.632	0.009	0.009	0.000	0.000	0.000	0.000
126	A	199	GLY	0	0.096	0.056	33.965	0.005	0.005	0.000	0.000	0.000	0.000
127	A	200	TYR	0	0.018	0.009	25.299	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	201	ASP	-1	-0.824	-0.892	29.191	-0.201	-0.201	0.000	0.000	0.000	0.000
129	A	202	SER	0	0.002	-0.028	27.885	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	203	ASP	-1	-0.911	-0.938	26.625	-0.243	-0.243	0.000	0.000	0.000	0.000
131	A	204	THR	0	-0.114	-0.067	25.447	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	205	LYS	1	0.915	0.956	21.510	0.361	0.361	0.000	0.000	0.000	0.000
133	A	206	LEU	0	-0.057	-0.023	23.624	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	207	LEU	0	-0.005	-0.011	26.364	0.013	0.013	0.000	0.000	0.000	0.000
135	A	208	GLU	-1	-0.896	-0.941	28.945	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	209	LEU	0	-0.052	-0.020	31.149	0.005	0.005	0.000	0.000	0.000	0.000
137	A	210	LYS	1	0.936	0.964	33.124	0.131	0.131	0.000	0.000	0.000	0.000
138	A	211	GLN	0	-0.018	-0.025	36.856	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	212	LEU	0	0.000	0.028	33.207	0.003	0.003	0.000	0.000	0.000	0.000
140	A	213	PRO	0	0.029	0.001	37.660	0.002	0.002	0.000	0.000	0.000	0.000
141	A	214	TYR	0	0.057	0.004	39.037	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	215	ASP	-1	-0.940	-0.948	40.688	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	216	MET	0	0.009	0.029	36.182	0.000	0.000	0.000	0.000	0.000	0.000
144	A	217	LYS	1	0.934	0.969	33.926	0.066	0.066	0.000	0.000	0.000	0.000
145	A	218	PHE	0	0.035	0.005	30.644	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	219	LYS	1	0.900	0.940	26.587	0.096	0.096	0.000	0.000	0.000	0.000
147	A	220	LYS	1	0.951	0.974	20.288	0.266	0.266	0.000	0.000	0.000	0.000
148	A	221	GLY	0	0.000	-0.010	22.024	0.003	0.003	0.000	0.000	0.000	0.000
149	A	222	GLN	0	-0.017	0.016	22.875	0.000	0.000	0.000	0.000	0.000	0.000
150	A	223	LYS	1	1.005	1.004	19.912	0.201	0.201	0.000	0.000	0.000	0.000
151	A	224	VAL	0	0.028	0.026	25.227	0.020	0.020	0.000	0.000	0.000	0.000
152	A	225	VAL	0	-0.025	-0.015	26.634	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	226	THR	0	0.060	0.038	28.869	0.006	0.006	0.000	0.000	0.000	0.000
154	A	227	SER	0	-0.001	-0.005	31.796	0.005	0.005	0.000	0.000	0.000	0.000
155	A	228	GLY	0	0.036	0.023	35.091	0.006	0.006	0.000	0.000	0.000	0.000
156	A	229	LEU	0	-0.013	-0.025	36.981	0.004	0.004	0.000	0.000	0.000	0.000
157	A	230	GLY	0	0.031	0.037	38.804	0.003	0.003	0.000	0.000	0.000	0.000
158	A	231	GLY	0	-0.037	-0.021	40.391	0.001	0.001	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.974	0.987	38.455	0.097	0.097	0.000	0.000	0.000	0.000
160	A	233	PHE	0	-0.030	-0.001	33.214	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	234	PRO	0	0.067	0.056	32.395	0.006	0.006	0.000	0.000	0.000	0.000
162	A	235	ALA	0	-0.012	-0.028	33.303	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	236	GLY	0	-0.091	-0.057	30.015	0.003	0.003	0.000	0.000	0.000	0.000
164	A	237	ILE	0	0.018	0.021	26.704	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.003	-0.001	20.291	0.006	0.006	0.000	0.000	0.000	0.000
166	A	239	ILE	0	0.031	0.012	25.002	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	240	GLY	0	0.063	0.013	22.527	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	241	THR	0	-0.069	-0.016	21.180	0.018	0.018	0.000	0.000	0.000	0.000
169	A	242	ILE	0	-0.009	0.016	23.342	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	243	GLU	-1	-0.920	-0.969	21.401	-0.313	-0.313	0.000	0.000	0.000	0.000
171	A	244	LYS	1	0.923	0.960	24.722	0.186	0.186	0.000	0.000	0.000	0.000
172	A	245	VAL	0	-0.009	-0.010	28.028	0.000	0.000	0.000	0.000	0.000	0.000
173	A	246	GLU	-1	-0.944	-0.959	31.545	-0.134	-0.134	0.000	0.000	0.000	0.000
174	A	247	THR	0	0.003	0.003	34.992	0.003	0.003	0.000	0.000	0.000	0.000
175	A	248	ASP	-1	-0.823	-0.913	38.693	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	249	LYS	1	0.966	0.961	40.761	0.094	0.094	0.000	0.000	0.000	0.000
177	A	250	MET	0	-0.057	-0.023	43.903	0.003	0.003	0.000	0.000	0.000	0.000
178	A	251	GLY	0	0.050	0.034	43.834	0.004	0.004	0.000	0.000	0.000	0.000
179	A	252	LEU	0	-0.050	-0.026	44.702	0.003	0.003	0.000	0.000	0.000	0.000
180	A	253	SER	0	-0.099	-0.034	40.585	0.001	0.001	0.000	0.000	0.000	0.000
181	A	254	GLN	0	-0.050	-0.044	35.943	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	255	THR	0	0.000	-0.007	33.892	0.003	0.003	0.000	0.000	0.000	0.000
183	A	256	ALA	0	-0.028	-0.003	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	257	PHE	0	0.026	0.011	28.365	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	258	ILE	0	0.005	-0.032	25.217	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	259	LYS	1	1.014	1.023	15.845	0.500	0.500	0.000	0.000	0.000	0.000
187	A	260	PRO	0	-0.020	-0.001	22.117	0.002	0.002	0.000	0.000	0.000	0.000
188	A	261	GLY	0	-0.006	-0.022	19.350	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	262	ALA	0	-0.023	0.008	18.420	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	263	ASP	-1	-0.880	-0.951	17.577	-0.496	-0.496	0.000	0.000	0.000	0.000
191	A	264	MET	0	-0.041	-0.007	19.612	0.015	0.015	0.000	0.000	0.000	0.000
192	A	265	TYR	0	-0.023	0.000	20.449	0.030	0.030	0.000	0.000	0.000	0.000
193	A	266	ASP	-1	-0.922	-0.956	19.541	-0.411	-0.411	0.000	0.000	0.000	0.000
194	A	267	LEU	0	-0.040	-0.005	20.878	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	268	ASN	0	0.049	0.017	22.187	0.034	0.034	0.000	0.000	0.000	0.000
196	A	269	HIS	0	-0.002	-0.004	21.600	0.032	0.032	0.000	0.000	0.000	0.000
197	A	270	VAL	0	0.003	-0.005	23.529	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	271	THR	0	-0.013	-0.007	26.022	0.010	0.010	0.000	0.000	0.000	0.000
199	A	272	VAL	0	-0.017	-0.005	28.172	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	273	LEU	0	-0.039	-0.024	29.095	0.008	0.008	0.000	0.000	0.000	0.000
201	A	274	LYS	1	0.969	0.990	32.958	0.072	0.072	0.000	0.000	0.000	0.000
202	A	275	ARG	1	0.755	0.854	36.247	0.082	0.082	0.000	0.000	0.000	0.000
203	A	276	SER	0	-0.007	-0.005	37.681	0.001	0.001	0.000	0.000	0.000	0.000
204	A	277	ALA	0	-0.004	0.010	39.479	0.003	0.003	0.000	0.000	0.000	0.000
205	A	278	GLU	-1	-0.837	-0.915	41.460	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	279	ALA	0	-0.039	-0.010	43.503	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	280	GLY	0	-0.013	-0.002	43.914	0.003	0.003	0.000	0.000	0.000	0.000
208	A	281	THR	0	0.041	-0.006	45.520	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	282	THR	0	-0.097	-0.036	46.351	0.001	0.001	0.000	0.000	0.000	0.000
210	A	283	ASP	-1	-0.926	-0.951	42.695	-0.091	-0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:THR)