FMO DATABASE

FMODB ID: VQQ71

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2197554.338125
FMO2-HF: Nuclear repulsion	2117706.727982
FMO2-HF: Total energy	-79847.610143
FMO2-MP2: Total energy	-80081.798123

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.
-14.585	-9.094	9.828	-6.311	-9.008	-0.012

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 : -0.013 / q_NPA : -0.015

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	-0.032	-0.033	3.209	-0.746	1.867	0.009	-1.152	-1.470	0.002
4	A	77	GLN	0	0.010	0.012	2.110	-13.314	-11.340	8.330	-4.486	-5.818	-0.014
5	A	78	HIS	0	0.050	0.038	2.371	-1.072	-0.261	1.490	-0.667	-1.635	0.000
6	A	79	LEU	0	0.040	0.011	5.381	0.235	0.328	-0.001	-0.006	-0.085	0.000
7	A	80	LYS	1	0.840	0.916	7.262	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	81	GLU	-1	-0.749	-0.842	9.047	-0.414	-0.414	0.000	0.000	0.000	0.000
9	A	82	ARG	1	0.822	0.888	6.279	0.890	0.890	0.000	0.000	0.000	0.000
10	A	83	LEU	0	0.001	0.003	11.217	0.004	0.004	0.000	0.000	0.000	0.000
11	A	84	GLU	-1	-0.948	-0.964	12.960	0.065	0.065	0.000	0.000	0.000	0.000
12	A	85	GLU	-1	-0.943	-0.983	14.435	-0.233	-0.233	0.000	0.000	0.000	0.000
13	A	86	LEU	0	-0.057	-0.015	14.670	0.004	0.004	0.000	0.000	0.000	0.000
14	A	87	ALA	0	0.065	0.030	16.493	0.022	0.022	0.000	0.000	0.000	0.000
15	A	88	GLN	0	-0.035	-0.006	18.881	0.032	0.032	0.000	0.000	0.000	0.000
16	A	89	LEU	0	-0.015	-0.008	17.853	0.007	0.007	0.000	0.000	0.000	0.000
17	A	90	GLU	-1	-0.964	-0.990	19.868	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	91	SER	0	-0.052	-0.042	22.385	0.016	0.016	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.880	-0.927	23.936	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	93	VAL	0	-0.046	-0.035	24.327	0.006	0.006	0.000	0.000	0.000	0.000
21	A	94	ALA	0	-0.068	-0.037	26.533	0.006	0.006	0.000	0.000	0.000	0.000
22	A	95	ASP	-1	-0.857	-0.923	28.407	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	96	LEU	0	0.000	0.002	28.451	0.004	0.004	0.000	0.000	0.000	0.000
24	A	97	LYS	1	0.895	0.951	27.458	0.118	0.118	0.000	0.000	0.000	0.000
25	A	98	LYS	1	0.822	0.900	31.996	0.053	0.053	0.000	0.000	0.000	0.000
26	A	99	GLU	-1	-0.900	-0.946	34.458	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	100	ASN	0	-0.040	-0.031	34.784	0.001	0.001	0.000	0.000	0.000	0.000
28	A	101	LYS	1	0.792	0.880	36.234	0.055	0.055	0.000	0.000	0.000	0.000
29	A	102	ASP	-1	-0.788	-0.894	38.022	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	103	LEU	0	-0.028	-0.012	38.568	0.003	0.003	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.800	0.892	36.717	0.076	0.076	0.000	0.000	0.000	0.000
32	A	105	GLU	-1	-0.809	-0.872	42.090	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	106	SER	0	-0.079	-0.040	43.968	0.003	0.003	0.000	0.000	0.000	0.000
34	A	107	LEU	0	-0.091	-0.040	44.455	0.002	0.002	0.000	0.000	0.000	0.000
35	A	108	ASP	-1	-0.912	-0.951	46.824	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.079	-0.038	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	110	THR	0	0.005	-0.010	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.903	-0.943	40.997	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	112	SER	0	0.014	-0.009	38.355	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	113	ILE	0	-0.012	-0.024	37.248	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	114	ARG	1	0.851	0.916	29.420	0.108	0.108	0.000	0.000	0.000	0.000
42	A	115	ASP	-1	-0.775	-0.845	33.831	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	116	TYR	0	-0.024	-0.034	28.662	0.000	0.000	0.000	0.000	0.000	0.000
44	A	117	ASP	-1	-0.793	-0.875	34.659	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	118	PRO	0	-0.052	-0.031	30.100	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	119	LEU	0	0.002	0.001	31.963	0.004	0.004	0.000	0.000	0.000	0.000
47	A	120	ASN	0	-0.007	0.000	27.198	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	121	ALA	0	-0.035	-0.018	28.710	0.011	0.011	0.000	0.000	0.000	0.000
49	A	122	SER	0	0.019	-0.006	27.072	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	123	VAL	0	-0.037	-0.018	26.911	0.013	0.013	0.000	0.000	0.000	0.000
51	A	124	ILE	0	-0.048	-0.026	29.127	0.000	0.000	0.000	0.000	0.000	0.000
52	A	125	SER	0	-0.024	-0.008	32.008	0.004	0.004	0.000	0.000	0.000	0.000
53	A	126	ARG	1	0.839	0.902	24.684	0.169	0.169	0.000	0.000	0.000	0.000
54	A	127	ASN	0	0.054	0.056	31.486	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	128	PRO	0	0.038	0.003	30.853	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	129	THR	0	-0.069	-0.053	32.024	0.001	0.001	0.000	0.000	0.000	0.000
57	A	130	ASN	0	-0.017	-0.014	34.089	0.002	0.002	0.000	0.000	0.000	0.000
58	A	131	TRP	0	0.020	0.031	25.072	0.005	0.005	0.000	0.000	0.000	0.000
59	A	132	ASN	0	0.025	0.016	27.331	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	133	ASP	-1	-0.785	-0.866	29.609	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	134	GLN	0	0.001	0.003	32.436	0.003	0.003	0.000	0.000	0.000	0.000
62	A	135	VAL	0	0.012	0.012	28.289	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.890	-0.917	31.736	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	137	ILE	0	0.019	-0.004	30.182	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	138	ASP	-1	-0.761	-0.882	32.201	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.805	0.906	32.947	0.110	0.110	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.031	0.007	36.081	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	141	SER	0	-0.022	-0.017	39.529	0.001	0.001	0.000	0.000	0.000	0.000
69	A	142	SER	0	-0.070	-0.056	42.604	0.001	0.001	0.000	0.000	0.000	0.000
70	A	143	ASP	-1	-0.826	-0.900	37.829	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	144	GLY	0	0.012	0.008	38.831	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	145	VAL	0	-0.022	-0.007	36.303	0.000	0.000	0.000	0.000	0.000	0.000
73	A	146	LYS	1	0.946	0.948	38.924	0.070	0.070	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.027	-0.005	38.960	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.856	-0.946	38.298	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	149	MET	0	-0.050	0.006	35.639	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	150	ALA	0	0.037	0.021	31.654	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	151	VAL	0	0.011	0.005	28.691	0.001	0.001	0.000	0.000	0.000	0.000
79	A	152	THR	0	-0.002	-0.006	25.705	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	153	THR	0	0.036	0.018	21.199	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	154	PRO	0	0.035	-0.001	18.792	0.007	0.007	0.000	0.000	0.000	0.000
82	A	155	SER	0	0.001	0.016	17.284	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	156	GLY	0	-0.011	-0.013	19.245	0.003	0.003	0.000	0.000	0.000	0.000
84	A	157	LEU	0	-0.045	-0.032	22.873	0.003	0.003	0.000	0.000	0.000	0.000
85	A	158	ILE	0	0.015	0.006	23.922	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	159	GLY	0	0.024	0.009	26.661	0.005	0.005	0.000	0.000	0.000	0.000
87	A	160	LYS	1	0.808	0.913	30.492	0.098	0.098	0.000	0.000	0.000	0.000
88	A	161	VAL	0	0.035	0.024	33.831	0.000	0.000	0.000	0.000	0.000	0.000
89	A	162	THR	0	-0.041	-0.017	36.119	0.003	0.003	0.000	0.000	0.000	0.000
90	A	163	THR	0	0.019	0.005	39.040	0.005	0.005	0.000	0.000	0.000	0.000
91	A	164	THR	0	-0.039	-0.011	39.349	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	165	GLY	0	0.053	0.040	41.163	0.004	0.004	0.000	0.000	0.000	0.000
93	A	166	ALA	0	0.000	-0.019	42.513	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	167	LYS	1	0.803	0.889	39.769	0.072	0.072	0.000	0.000	0.000	0.000
95	A	168	SER	0	-0.003	0.023	37.160	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	169	ALA	0	0.031	-0.005	36.195	0.005	0.005	0.000	0.000	0.000	0.000
97	A	170	THR	0	0.003	0.019	35.417	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	171	VAL	0	-0.011	-0.017	30.732	0.002	0.002	0.000	0.000	0.000	0.000
99	A	172	GLU	-1	-0.816	-0.877	33.460	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	173	LEU	0	-0.005	-0.007	27.785	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.028	-0.045	26.873	0.009	0.009	0.000	0.000	0.000	0.000
102	A	175	THR	0	-0.071	-0.059	26.019	0.000	0.000	0.000	0.000	0.000	0.000
103	A	176	SER	0	-0.077	-0.045	29.337	0.005	0.005	0.000	0.000	0.000	0.000
104	A	177	SER	0	-0.030	-0.033	32.988	0.003	0.003	0.000	0.000	0.000	0.000
105	A	178	ASP	-1	-0.833	-0.880	35.388	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	179	VAL	0	0.040	0.009	37.635	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	180	LYS	1	0.816	0.885	39.516	0.074	0.074	0.000	0.000	0.000	0.000
108	A	181	ASN	0	-0.015	0.011	33.187	0.003	0.003	0.000	0.000	0.000	0.000
109	A	182	ARG	1	0.822	0.867	35.738	0.075	0.075	0.000	0.000	0.000	0.000
110	A	183	VAL	0	0.007	0.008	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	184	SER	0	-0.011	0.008	34.886	0.000	0.000	0.000	0.000	0.000	0.000
112	A	185	ALA	0	0.013	0.012	31.690	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	186	LYS	1	0.879	0.925	32.056	0.107	0.107	0.000	0.000	0.000	0.000
114	A	187	VAL	0	0.016	0.020	29.538	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	188	GLN	0	-0.009	-0.013	26.326	0.001	0.001	0.000	0.000	0.000	0.000
116	A	189	GLY	0	0.044	0.010	29.398	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	190	LYS	1	0.929	0.962	31.105	0.073	0.073	0.000	0.000	0.000	0.000
118	A	191	GLU	-1	-0.892	-0.923	33.637	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	192	ASN	0	-0.041	-0.018	33.571	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	193	ALA	0	0.059	0.034	34.424	0.005	0.005	0.000	0.000	0.000	0.000
121	A	194	PHE	0	-0.014	-0.027	34.769	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	195	GLY	0	0.067	0.037	36.474	0.003	0.003	0.000	0.000	0.000	0.000
123	A	196	ILE	0	-0.050	-0.025	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	197	ILE	0	0.010	0.007	30.119	0.000	0.000	0.000	0.000	0.000	0.000
125	A	198	ASN	0	-0.059	-0.058	33.880	0.006	0.006	0.000	0.000	0.000	0.000
126	A	199	GLY	0	0.064	0.050	33.789	0.006	0.006	0.000	0.000	0.000	0.000
127	A	200	TYR	0	-0.004	-0.005	25.007	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	201	ASP	-1	-0.791	-0.850	29.262	-0.109	-0.109	0.000	0.000	0.000	0.000
129	A	202	SER	0	0.004	-0.007	27.926	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	203	ASP	-1	-0.910	-0.950	26.663	-0.118	-0.118	0.000	0.000	0.000	0.000
131	A	204	THR	0	-0.124	-0.108	25.147	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	205	LYS	1	0.856	0.942	21.847	0.164	0.164	0.000	0.000	0.000	0.000
133	A	206	LEU	0	-0.027	-0.007	23.500	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	207	LEU	0	0.034	0.009	26.371	0.010	0.010	0.000	0.000	0.000	0.000
135	A	208	GLU	-1	-0.839	-0.908	28.750	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	209	LEU	0	-0.038	-0.015	31.024	0.002	0.002	0.000	0.000	0.000	0.000
137	A	210	LYS	1	0.858	0.905	33.105	0.091	0.091	0.000	0.000	0.000	0.000
138	A	211	GLN	0	-0.015	-0.024	36.835	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	212	LEU	0	0.009	0.032	33.150	0.000	0.000	0.000	0.000	0.000	0.000
140	A	213	PRO	0	0.025	0.007	37.759	0.003	0.003	0.000	0.000	0.000	0.000
141	A	214	TYR	0	0.031	0.012	39.105	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	215	ASP	-1	-0.913	-0.944	40.857	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	216	MET	0	0.008	0.016	36.298	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	217	LYS	1	0.946	0.975	34.524	0.062	0.062	0.000	0.000	0.000	0.000
145	A	218	PHE	0	0.030	0.007	31.241	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	219	LYS	1	0.914	0.950	25.931	0.109	0.109	0.000	0.000	0.000	0.000
147	A	220	LYS	1	0.849	0.917	20.552	0.178	0.178	0.000	0.000	0.000	0.000
148	A	221	GLY	0	-0.006	-0.006	22.009	0.001	0.001	0.000	0.000	0.000	0.000
149	A	222	GLN	0	-0.026	-0.020	22.969	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	223	LYS	1	0.989	1.003	20.102	0.222	0.222	0.000	0.000	0.000	0.000
151	A	224	VAL	0	0.012	0.007	25.010	0.016	0.016	0.000	0.000	0.000	0.000
152	A	225	VAL	0	-0.018	-0.003	26.449	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	226	THR	0	0.050	0.005	28.785	0.007	0.007	0.000	0.000	0.000	0.000
154	A	227	SER	0	-0.024	-0.017	31.751	0.001	0.001	0.000	0.000	0.000	0.000
155	A	228	GLY	0	0.034	0.023	35.027	0.004	0.004	0.000	0.000	0.000	0.000
156	A	229	LEU	0	0.009	-0.009	36.973	0.004	0.004	0.000	0.000	0.000	0.000
157	A	230	GLY	0	0.028	0.025	39.155	0.003	0.003	0.000	0.000	0.000	0.000
158	A	231	GLY	0	-0.033	-0.011	40.542	0.002	0.002	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.869	0.947	38.044	0.077	0.077	0.000	0.000	0.000	0.000
160	A	233	PHE	0	0.010	-0.004	32.918	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	234	PRO	0	0.064	0.052	32.527	0.005	0.005	0.000	0.000	0.000	0.000
162	A	235	ALA	0	-0.005	0.013	33.438	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	236	GLY	0	-0.026	-0.028	30.117	0.000	0.000	0.000	0.000	0.000	0.000
164	A	237	ILE	0	-0.005	0.011	26.833	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.027	-0.010	19.811	0.009	0.009	0.000	0.000	0.000	0.000
166	A	239	ILE	0	0.030	0.014	25.135	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	240	GLY	0	0.066	0.029	22.390	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	241	THR	0	-0.060	-0.022	21.067	0.004	0.004	0.000	0.000	0.000	0.000
169	A	242	ILE	0	-0.012	0.000	23.218	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	243	GLU	-1	-0.822	-0.902	21.777	-0.197	-0.197	0.000	0.000	0.000	0.000
171	A	244	LYS	1	0.834	0.914	24.764	0.105	0.105	0.000	0.000	0.000	0.000
172	A	245	VAL	0	-0.018	-0.017	28.276	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	246	GLU	-1	-0.852	-0.906	31.849	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	247	THR	0	0.030	0.009	35.409	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	248	ASP	-1	-0.795	-0.875	39.090	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	249	LYS	1	0.974	0.964	41.029	0.056	0.056	0.000	0.000	0.000	0.000
177	A	250	MET	0	-0.056	-0.025	43.858	0.003	0.003	0.000	0.000	0.000	0.000
178	A	251	GLY	0	-0.010	0.005	44.240	0.002	0.002	0.000	0.000	0.000	0.000
179	A	252	LEU	0	-0.047	-0.019	44.732	0.001	0.001	0.000	0.000	0.000	0.000
180	A	253	SER	0	-0.088	-0.052	40.789	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	254	GLN	0	-0.073	-0.062	36.188	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	255	THR	0	-0.020	-0.006	34.217	0.000	0.000	0.000	0.000	0.000	0.000
183	A	256	ALA	0	-0.026	-0.014	30.392	0.000	0.000	0.000	0.000	0.000	0.000
184	A	257	PHE	0	0.041	0.017	28.343	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	258	ILE	0	-0.009	-0.018	25.059	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	259	LYS	1	1.019	1.020	15.761	0.343	0.343	0.000	0.000	0.000	0.000
187	A	260	PRO	0	0.020	0.008	22.007	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	261	GLY	0	-0.026	-0.028	19.696	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	262	ALA	0	-0.028	-0.002	18.388	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	263	ASP	-1	-0.807	-0.908	17.572	-0.282	-0.282	0.000	0.000	0.000	0.000
191	A	264	MET	0	-0.056	-0.029	19.464	0.013	0.013	0.000	0.000	0.000	0.000
192	A	265	TYR	0	-0.025	0.007	20.470	0.029	0.029	0.000	0.000	0.000	0.000
193	A	266	ASP	-1	-0.904	-0.952	19.802	-0.236	-0.236	0.000	0.000	0.000	0.000
194	A	267	LEU	0	-0.057	-0.029	21.301	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	268	ASN	0	-0.004	0.012	22.104	0.026	0.026	0.000	0.000	0.000	0.000
196	A	269	HIS	0	0.047	0.029	21.997	0.024	0.024	0.000	0.000	0.000	0.000
197	A	270	VAL	0	-0.001	-0.004	23.518	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	271	THR	0	-0.033	-0.017	26.077	0.004	0.004	0.000	0.000	0.000	0.000
199	A	272	VAL	0	0.004	0.008	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	273	LEU	0	-0.034	-0.023	29.025	0.002	0.002	0.000	0.000	0.000	0.000
201	A	274	LYS	1	0.831	0.913	33.033	0.078	0.078	0.000	0.000	0.000	0.000
202	A	275	ARG	1	0.778	0.861	36.711	0.076	0.076	0.000	0.000	0.000	0.000
203	A	276	SER	0	0.010	-0.004	37.632	0.003	0.003	0.000	0.000	0.000	0.000
204	A	277	ALA	0	0.006	0.031	39.628	0.004	0.004	0.000	0.000	0.000	0.000
205	A	278	GLU	-1	-0.822	-0.902	41.590	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	279	ALA	0	-0.033	-0.008	43.756	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	280	GLY	0	-0.020	-0.011	43.696	0.003	0.003	0.000	0.000	0.000	0.000
208	A	281	THR	0	0.005	-0.020	45.166	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	282	THR	0	-0.014	0.001	46.376	0.001	0.001	0.000	0.000	0.000	0.000
210	A	283	ASP	-1	-0.838	-0.852	42.467	-0.072	-0.072	0.000	0.000	0.000	0.000

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