FMO DATABASE

FMODB ID: 82V2Y

Calculation Name: 3OOC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OOC

Chain ID: A

ChEMBL ID:

UniProt ID: P77239

Base Structure: X-ray

Registration Date: 2023-06-19

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3192902.390003
FMO2-HF: Nuclear repulsion	3081177.523895
FMO2-HF: Total energy	-111724.866107
FMO2-MP2: Total energy	-112055.473523

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:89:THR)

Summations of interaction energy for fragment #1(A:89: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.
-8.872	-1.51	8.078	-5.667	-9.772	-0.031

Interaction energy analysis for fragmet #1(A:89:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.030

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	91	ASN	0	-0.014	-0.017	3.813	-0.940	1.937	-0.035	-1.535	-1.307	0.001
4	A	92	LEU	0	0.008	0.022	5.842	-0.448	-0.448	0.000	0.000	0.000	0.000
5	A	93	GLY	0	0.042	0.014	8.931	0.190	0.190	0.000	0.000	0.000	0.000
6	A	94	VAL	0	-0.058	-0.012	6.751	0.098	0.098	0.000	0.000	0.000	0.000
7	A	95	LYS	1	0.984	1.001	10.188	0.190	0.190	0.000	0.000	0.000	0.000
8	A	96	THR	0	-0.053	-0.037	11.712	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	97	ALA	0	-0.017	-0.007	13.594	0.038	0.038	0.000	0.000	0.000	0.000
10	A	98	THR	0	0.024	0.001	15.230	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	99	VAL	0	0.002	0.022	16.530	0.021	0.021	0.000	0.000	0.000	0.000
12	A	100	THR	0	-0.036	-0.028	19.086	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	101	ARG	1	0.872	0.938	22.836	0.083	0.083	0.000	0.000	0.000	0.000
14	A	102	GLY	0	0.014	0.006	25.710	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	103	PRO	0	0.003	0.015	28.337	0.002	0.002	0.000	0.000	0.000	0.000
16	A	104	LEU	0	-0.014	0.004	26.528	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	105	THR	0	-0.024	-0.015	30.172	0.001	0.001	0.000	0.000	0.000	0.000
18	A	106	PHE	0	-0.034	-0.026	30.982	0.000	0.000	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.042	0.032	34.568	0.001	0.001	0.000	0.000	0.000	0.000
20	A	108	GLN	0	-0.019	-0.018	36.716	0.001	0.001	0.000	0.000	0.000	0.000
21	A	109	SER	0	-0.036	-0.038	39.810	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	110	PHE	0	0.008	0.013	42.982	0.002	0.002	0.000	0.000	0.000	0.000
23	A	111	PRO	0	0.000	0.011	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	112	ALA	0	-0.006	-0.021	50.017	0.000	0.000	0.000	0.000	0.000	0.000
25	A	113	ASN	0	0.014	0.014	52.224	0.001	0.001	0.000	0.000	0.000	0.000
26	A	114	VAL	0	0.024	0.020	55.615	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	115	SER	0	0.031	0.009	57.550	0.001	0.001	0.000	0.000	0.000	0.000
28	A	116	TYR	0	0.037	0.007	60.711	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	117	ASN	0	0.045	0.026	61.549	0.001	0.001	0.000	0.000	0.000	0.000
30	A	118	GLU	-1	-0.862	-0.947	63.379	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	119	TYR	0	-0.023	-0.022	62.505	0.000	0.000	0.000	0.000	0.000	0.000
32	A	120	GLN	0	-0.016	0.028	64.953	0.000	0.000	0.000	0.000	0.000	0.000
33	A	121	TYR	0	-0.009	-0.018	67.147	0.001	0.001	0.000	0.000	0.000	0.000
34	A	122	ALA	0	0.014	-0.003	70.458	0.000	0.000	0.000	0.000	0.000	0.000
35	A	123	ILE	0	-0.012	-0.001	74.153	0.000	0.000	0.000	0.000	0.000	0.000
36	A	124	VAL	0	-0.011	-0.006	77.209	0.000	0.000	0.000	0.000	0.000	0.000
37	A	125	GLN	0	-0.017	0.001	80.555	0.000	0.000	0.000	0.000	0.000	0.000
38	A	126	ALA	0	-0.022	-0.011	82.899	0.000	0.000	0.000	0.000	0.000	0.000
39	A	127	ARG	1	0.872	0.918	82.146	0.009	0.009	0.000	0.000	0.000	0.000
40	A	128	ALA	0	0.025	0.024	88.785	0.000	0.000	0.000	0.000	0.000	0.000
41	A	129	ALA	0	0.001	0.002	90.980	0.000	0.000	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.013	-0.003	93.354	0.000	0.000	0.000	0.000	0.000	0.000
43	A	131	PHE	0	0.001	0.003	93.980	0.000	0.000	0.000	0.000	0.000	0.000
44	A	132	ILE	0	-0.050	-0.014	88.408	0.000	0.000	0.000	0.000	0.000	0.000
45	A	133	ASP	-1	-0.835	-0.920	92.146	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	134	LYS	1	0.849	0.905	89.605	0.007	0.007	0.000	0.000	0.000	0.000
47	A	135	VAL	0	0.027	0.020	85.839	0.000	0.000	0.000	0.000	0.000	0.000
48	A	136	TYR	0	-0.122	-0.073	84.922	0.000	0.000	0.000	0.000	0.000	0.000
49	A	137	PRO	0	0.016	0.007	82.840	0.000	0.000	0.000	0.000	0.000	0.000
50	A	138	LEU	0	-0.050	-0.008	78.920	0.000	0.000	0.000	0.000	0.000	0.000
51	A	139	THR	0	-0.019	-0.043	77.843	0.000	0.000	0.000	0.000	0.000	0.000
52	A	140	VAL	0	-0.086	-0.012	75.929	0.000	0.000	0.000	0.000	0.000	0.000
53	A	141	GLY	0	0.046	0.014	73.269	0.000	0.000	0.000	0.000	0.000	0.000
54	A	142	ASP	-1	-0.819	-0.875	73.286	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	143	LYS	1	0.831	0.894	67.691	0.011	0.011	0.000	0.000	0.000	0.000
56	A	144	VAL	0	-0.037	-0.015	73.395	0.000	0.000	0.000	0.000	0.000	0.000
57	A	145	GLN	0	-0.011	-0.020	73.836	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	146	LYS	1	0.984	0.991	75.328	0.013	0.013	0.000	0.000	0.000	0.000
59	A	147	GLY	0	0.029	0.014	77.223	0.000	0.000	0.000	0.000	0.000	0.000
60	A	148	THR	0	0.013	0.016	79.268	0.000	0.000	0.000	0.000	0.000	0.000
61	A	149	PRO	0	-0.040	-0.009	81.141	0.000	0.000	0.000	0.000	0.000	0.000
62	A	150	LEU	0	0.050	0.024	79.904	0.000	0.000	0.000	0.000	0.000	0.000
63	A	151	LEU	0	0.030	0.008	84.018	0.000	0.000	0.000	0.000	0.000	0.000
64	A	152	ASP	-1	-0.758	-0.866	87.477	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	153	LEU	0	0.026	0.030	88.713	0.000	0.000	0.000	0.000	0.000	0.000
66	A	154	THR	0	-0.021	-0.008	92.816	0.000	0.000	0.000	0.000	0.000	0.000
67	A	155	ILE	0	-0.012	-0.012	93.190	0.000	0.000	0.000	0.000	0.000	0.000
68	A	156	PRO	0	0.001	0.000	97.624	0.000	0.000	0.000	0.000	0.000	0.000
69	A	157	ASP	-1	-0.850	-0.935	99.139	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	158	TRP	0	0.013	-0.001	92.046	0.000	0.000	0.000	0.000	0.000	0.000
71	A	159	VAL	0	-0.037	-0.020	99.868	0.000	0.000	0.000	0.000	0.000	0.000
72	A	160	GLU	-1	-0.927	-0.958	102.486	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	161	ALA	0	0.079	0.057	101.790	0.000	0.000	0.000	0.000	0.000	0.000
74	A	162	GLN	0	-0.009	-0.021	99.764	0.000	0.000	0.000	0.000	0.000	0.000
75	A	163	SER	0	-0.039	-0.040	103.790	0.000	0.000	0.000	0.000	0.000	0.000
76	A	164	GLU	-1	-0.883	-0.948	107.022	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	165	TYR	0	0.037	0.012	104.024	0.000	0.000	0.000	0.000	0.000	0.000
78	A	166	LEU	0	-0.073	-0.047	105.463	0.000	0.000	0.000	0.000	0.000	0.000
79	A	167	LEU	0	-0.004	0.011	108.577	0.000	0.000	0.000	0.000	0.000	0.000
80	A	168	LEU	0	-0.021	0.011	108.734	0.000	0.000	0.000	0.000	0.000	0.000
81	A	169	ARG	1	0.836	0.909	104.881	0.007	0.007	0.000	0.000	0.000	0.000
82	A	170	GLU	-1	-0.901	-0.928	110.529	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	171	THR	0	-0.108	-0.070	113.781	0.000	0.000	0.000	0.000	0.000	0.000
84	A	172	GLY	0	0.028	0.016	114.979	0.000	0.000	0.000	0.000	0.000	0.000
85	A	173	GLY	0	0.020	0.009	111.793	0.000	0.000	0.000	0.000	0.000	0.000
86	A	174	THR	0	-0.038	-0.023	109.740	0.000	0.000	0.000	0.000	0.000	0.000
87	A	175	ALA	0	0.077	0.019	107.305	0.000	0.000	0.000	0.000	0.000	0.000
88	A	176	THR	0	-0.012	-0.007	104.994	0.000	0.000	0.000	0.000	0.000	0.000
89	A	177	GLN	0	0.025	0.022	104.769	0.000	0.000	0.000	0.000	0.000	0.000
90	A	178	THR	0	-0.008	-0.002	105.449	0.000	0.000	0.000	0.000	0.000	0.000
91	A	179	GLU	-1	-0.796	-0.889	98.693	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	180	GLY	0	0.040	0.021	101.090	0.000	0.000	0.000	0.000	0.000	0.000
93	A	181	ILE	0	-0.091	-0.049	101.499	0.000	0.000	0.000	0.000	0.000	0.000
94	A	182	LEU	0	-0.011	-0.004	98.672	0.000	0.000	0.000	0.000	0.000	0.000
95	A	183	GLU	-1	-0.938	-0.980	94.856	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	184	ARG	1	0.942	0.975	96.550	0.006	0.006	0.000	0.000	0.000	0.000
97	A	185	LEU	0	-0.017	-0.004	97.623	0.000	0.000	0.000	0.000	0.000	0.000
98	A	186	ARG	1	0.837	0.877	93.054	0.008	0.008	0.000	0.000	0.000	0.000
99	A	187	LEU	0	-0.010	0.005	91.945	0.000	0.000	0.000	0.000	0.000	0.000
100	A	188	ALA	0	-0.040	-0.006	92.487	0.000	0.000	0.000	0.000	0.000	0.000
101	A	189	GLY	0	-0.004	-0.012	91.043	0.000	0.000	0.000	0.000	0.000	0.000
102	A	190	MET	0	-0.076	-0.011	91.097	0.000	0.000	0.000	0.000	0.000	0.000
103	A	191	PRO	0	0.030	0.016	89.530	0.000	0.000	0.000	0.000	0.000	0.000
104	A	192	GLU	-1	-0.729	-0.852	89.802	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	193	ALA	0	-0.071	-0.034	90.545	0.000	0.000	0.000	0.000	0.000	0.000
106	A	194	ASP	-1	-0.797	-0.902	92.352	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	195	ILE	0	0.093	0.045	94.566	0.000	0.000	0.000	0.000	0.000	0.000
108	A	196	ARG	1	0.833	0.895	90.125	0.010	0.010	0.000	0.000	0.000	0.000
109	A	197	ARG	1	0.825	0.909	92.440	0.008	0.008	0.000	0.000	0.000	0.000
110	A	198	LEU	0	0.010	0.024	98.075	0.000	0.000	0.000	0.000	0.000	0.000
111	A	199	ILE	0	0.009	0.005	98.672	0.000	0.000	0.000	0.000	0.000	0.000
112	A	200	ALA	0	-0.055	-0.010	99.486	0.000	0.000	0.000	0.000	0.000	0.000
113	A	201	THR	0	-0.036	-0.030	101.177	0.000	0.000	0.000	0.000	0.000	0.000
114	A	202	GLN	0	-0.022	0.003	103.688	0.000	0.000	0.000	0.000	0.000	0.000
115	A	203	LYS	1	0.928	0.963	101.697	0.007	0.007	0.000	0.000	0.000	0.000
116	A	204	ILE	0	0.016	0.026	102.467	0.000	0.000	0.000	0.000	0.000	0.000
117	A	205	GLN	0	-0.058	-0.032	96.409	0.000	0.000	0.000	0.000	0.000	0.000
118	A	206	THR	0	0.039	0.004	99.051	0.000	0.000	0.000	0.000	0.000	0.000
119	A	207	ARG	1	0.833	0.917	93.144	0.007	0.007	0.000	0.000	0.000	0.000
120	A	208	PHE	0	0.029	0.018	91.566	0.000	0.000	0.000	0.000	0.000	0.000
121	A	209	THR	0	-0.059	-0.036	88.916	0.000	0.000	0.000	0.000	0.000	0.000
122	A	210	LEU	0	-0.032	-0.007	85.028	0.000	0.000	0.000	0.000	0.000	0.000
123	A	211	LYS	1	0.896	0.948	82.382	0.009	0.009	0.000	0.000	0.000	0.000
124	A	212	ALA	0	-0.015	-0.015	78.343	0.000	0.000	0.000	0.000	0.000	0.000
125	A	213	PRO	0	0.000	-0.001	76.348	0.000	0.000	0.000	0.000	0.000	0.000
126	A	214	ILE	0	0.019	0.005	70.797	0.000	0.000	0.000	0.000	0.000	0.000
127	A	215	ASP	-1	-0.863	-0.930	70.984	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	216	GLY	0	-0.013	-0.017	70.184	0.000	0.000	0.000	0.000	0.000	0.000
129	A	217	VAL	0	-0.019	-0.015	68.583	0.000	0.000	0.000	0.000	0.000	0.000
130	A	218	ILE	0	-0.043	-0.007	71.643	0.000	0.000	0.000	0.000	0.000	0.000
131	A	219	THR	0	-0.024	-0.010	70.444	0.000	0.000	0.000	0.000	0.000	0.000
132	A	220	ALA	0	0.013	-0.010	73.747	0.000	0.000	0.000	0.000	0.000	0.000
133	A	221	PHE	0	0.014	-0.024	77.035	0.000	0.000	0.000	0.000	0.000	0.000
134	A	222	ASP	-1	-0.782	-0.860	80.242	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	223	LEU	0	-0.053	-0.031	82.439	0.000	0.000	0.000	0.000	0.000	0.000
136	A	224	ARG	1	0.879	0.897	84.818	0.005	0.005	0.000	0.000	0.000	0.000
137	A	225	ALA	0	-0.032	-0.027	88.554	0.000	0.000	0.000	0.000	0.000	0.000
138	A	226	GLY	0	0.040	0.045	92.171	0.000	0.000	0.000	0.000	0.000	0.000
139	A	227	MET	0	-0.042	-0.010	88.702	0.000	0.000	0.000	0.000	0.000	0.000
140	A	228	ASN	0	0.026	0.011	92.565	0.000	0.000	0.000	0.000	0.000	0.000
141	A	229	ILE	0	-0.021	-0.004	87.901	0.000	0.000	0.000	0.000	0.000	0.000
142	A	230	ALA	0	0.000	-0.025	89.290	0.000	0.000	0.000	0.000	0.000	0.000
143	A	231	LYS	1	0.957	0.988	84.895	0.006	0.006	0.000	0.000	0.000	0.000
144	A	232	ASP	-1	-0.789	-0.874	84.582	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	233	ASN	0	-0.059	-0.040	84.108	0.000	0.000	0.000	0.000	0.000	0.000
146	A	234	VAL	0	0.021	0.007	78.888	0.000	0.000	0.000	0.000	0.000	0.000
147	A	235	VAL	0	0.005	0.009	82.328	0.000	0.000	0.000	0.000	0.000	0.000
148	A	236	ALA	0	0.025	0.008	79.473	0.000	0.000	0.000	0.000	0.000	0.000
149	A	237	LYS	1	0.863	0.947	70.779	0.010	0.010	0.000	0.000	0.000	0.000
150	A	238	ILE	0	-0.031	0.005	72.186	0.000	0.000	0.000	0.000	0.000	0.000
151	A	239	GLN	0	0.003	-0.018	67.062	0.000	0.000	0.000	0.000	0.000	0.000
152	A	240	GLY	0	0.056	0.037	67.275	0.000	0.000	0.000	0.000	0.000	0.000
153	A	241	MET	0	-0.053	-0.044	63.182	0.000	0.000	0.000	0.000	0.000	0.000
154	A	242	ASP	-1	-0.854	-0.904	61.921	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	243	PRO	0	-0.049	-0.004	59.435	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	244	VAL	0	0.001	-0.005	57.492	0.001	0.001	0.000	0.000	0.000	0.000
157	A	245	TRP	0	-0.096	-0.068	57.222	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	246	VAL	0	-0.005	0.003	51.947	0.001	0.001	0.000	0.000	0.000	0.000
159	A	247	THR	0	-0.040	-0.021	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	248	ALA	0	0.006	0.016	49.345	0.001	0.001	0.000	0.000	0.000	0.000
161	A	249	ALA	0	0.026	0.016	51.035	0.000	0.000	0.000	0.000	0.000	0.000
162	A	250	ILE	0	-0.004	-0.013	46.272	0.000	0.000	0.000	0.000	0.000	0.000
163	A	251	PRO	0	0.012	0.023	45.132	0.001	0.001	0.000	0.000	0.000	0.000
164	A	252	GLU	-1	-0.787	-0.911	47.218	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	253	SER	0	-0.051	-0.028	44.190	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	254	ILE	0	0.013	-0.001	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	255	ALA	0	0.041	0.038	43.856	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	256	TRP	0	0.001	0.003	40.684	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	257	LEU	0	-0.046	-0.034	39.733	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	258	VAL	0	-0.025	0.001	41.991	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	259	LYS	1	0.841	0.916	42.230	0.028	0.028	0.000	0.000	0.000	0.000
172	A	260	ASP	-1	-0.813	-0.904	42.476	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	261	ALA	0	0.016	0.017	43.868	0.000	0.000	0.000	0.000	0.000	0.000
174	A	262	SER	0	-0.028	-0.029	41.349	0.000	0.000	0.000	0.000	0.000	0.000
175	A	263	GLN	0	-0.063	-0.021	40.064	0.000	0.000	0.000	0.000	0.000	0.000
176	A	264	PHE	0	0.031	-0.001	41.079	0.002	0.002	0.000	0.000	0.000	0.000
177	A	265	THR	0	-0.006	-0.013	41.450	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	266	LEU	0	-0.006	0.007	43.904	0.001	0.001	0.000	0.000	0.000	0.000
179	A	267	THR	0	-0.008	-0.002	44.854	0.000	0.000	0.000	0.000	0.000	0.000
180	A	268	VAL	0	0.039	0.013	47.586	0.001	0.001	0.000	0.000	0.000	0.000
181	A	269	PRO	0	-0.014	0.005	49.955	0.000	0.000	0.000	0.000	0.000	0.000
182	A	270	ALA	0	-0.003	-0.004	50.983	0.000	0.000	0.000	0.000	0.000	0.000
183	A	271	ARG	1	0.838	0.907	53.879	0.016	0.016	0.000	0.000	0.000	0.000
184	A	272	PRO	0	0.038	0.018	48.697	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	273	ASP	-1	-0.817	-0.896	50.521	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	274	LYS	1	0.936	0.975	49.027	0.026	0.026	0.000	0.000	0.000	0.000
187	A	275	THR	0	-0.037	-0.026	46.168	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	276	LEU	0	0.029	0.018	48.809	0.001	0.001	0.000	0.000	0.000	0.000
189	A	277	THR	0	0.005	0.012	49.218	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	278	ILE	0	-0.004	-0.006	47.137	0.001	0.001	0.000	0.000	0.000	0.000
191	A	279	ARG	1	0.848	0.922	50.584	0.019	0.019	0.000	0.000	0.000	0.000
192	A	280	LYS	1	0.888	0.944	52.530	0.023	0.023	0.000	0.000	0.000	0.000
193	A	281	TRP	0	0.024	0.032	48.572	0.001	0.001	0.000	0.000	0.000	0.000
194	A	282	THR	0	-0.039	-0.045	52.303	0.000	0.000	0.000	0.000	0.000	0.000
195	A	283	LEU	0	0.046	0.029	49.407	0.001	0.001	0.000	0.000	0.000	0.000
196	A	284	LEU	0	0.000	0.010	53.273	0.000	0.000	0.000	0.000	0.000	0.000
197	A	285	PRO	0	0.009	-0.002	55.388	0.000	0.000	0.000	0.000	0.000	0.000
198	A	286	GLY	0	-0.021	-0.002	56.464	0.001	0.001	0.000	0.000	0.000	0.000
199	A	287	VAL	0	-0.023	-0.021	54.076	0.000	0.000	0.000	0.000	0.000	0.000
200	A	288	ASP	-1	-0.840	-0.909	55.730	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	289	ALA	0	-0.041	-0.024	56.222	0.000	0.000	0.000	0.000	0.000	0.000
202	A	290	ALA	0	-0.025	0.002	57.281	0.001	0.001	0.000	0.000	0.000	0.000
203	A	291	THR	0	-0.010	-0.004	51.228	0.000	0.000	0.000	0.000	0.000	0.000
204	A	292	ARG	1	0.902	0.934	50.713	0.009	0.009	0.000	0.000	0.000	0.000
205	A	293	THR	0	-0.004	-0.012	49.886	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	294	LEU	0	0.002	0.010	50.654	0.000	0.000	0.000	0.000	0.000	0.000
207	A	295	GLN	0	0.007	-0.010	52.133	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	296	LEU	0	-0.039	-0.022	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	297	ARG	1	0.919	0.979	52.371	0.014	0.014	0.000	0.000	0.000	0.000
210	A	298	LEU	0	-0.007	-0.019	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	299	GLU	-1	-0.845	-0.915	53.443	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	300	VAL	0	-0.039	-0.037	52.520	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	301	ASP	-1	-0.859	-0.936	54.351	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	302	ASN	0	-0.104	-0.080	55.908	0.000	0.000	0.000	0.000	0.000	0.000
215	A	303	ALA	0	0.098	0.062	58.572	0.001	0.001	0.000	0.000	0.000	0.000
216	A	304	ASP	-1	-0.910	-0.946	58.115	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	305	GLU	-1	-0.828	-0.900	60.230	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	306	ALA	0	-0.054	-0.022	57.591	0.001	0.001	0.000	0.000	0.000	0.000
219	A	307	LEU	0	-0.025	-0.005	55.102	0.000	0.000	0.000	0.000	0.000	0.000
220	A	308	LYS	1	0.947	0.949	59.198	0.012	0.012	0.000	0.000	0.000	0.000
221	A	309	PRO	0	0.022	0.002	60.385	0.000	0.000	0.000	0.000	0.000	0.000
222	A	310	GLY	0	0.001	0.014	60.411	0.001	0.001	0.000	0.000	0.000	0.000
223	A	311	MET	0	-0.054	-0.008	56.630	0.000	0.000	0.000	0.000	0.000	0.000
224	A	312	ASN	0	0.007	0.006	53.164	0.000	0.000	0.000	0.000	0.000	0.000
225	A	313	ALA	0	0.020	0.002	51.196	0.000	0.000	0.000	0.000	0.000	0.000
226	A	314	TRP	0	-0.015	0.005	46.006	0.001	0.001	0.000	0.000	0.000	0.000
227	A	315	LEU	0	0.025	0.007	45.694	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	316	GLN	0	-0.044	-0.030	38.652	0.001	0.001	0.000	0.000	0.000	0.000
229	A	317	LEU	0	-0.033	0.001	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	318	ASN	0	0.027	0.018	37.182	0.001	0.001	0.000	0.000	0.000	0.000
231	A	319	THR	0	0.034	0.031	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	320	ALA	0	0.025	-0.009	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	321	SER	0	0.003	-0.002	31.563	0.003	0.003	0.000	0.000	0.000	0.000
234	A	322	GLU	-1	-0.945	-0.956	32.688	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	323	PRO	0	-0.024	-0.031	29.841	0.000	0.000	0.000	0.000	0.000	0.000
236	A	324	MET	0	-0.022	-0.006	26.274	0.004	0.004	0.000	0.000	0.000	0.000
237	A	325	LEU	0	0.012	-0.002	21.151	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	326	LEU	0	0.031	0.022	22.316	0.004	0.004	0.000	0.000	0.000	0.000
239	A	327	ILE	0	-0.001	0.003	16.811	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	328	PRO	0	0.033	-0.001	16.950	0.015	0.015	0.000	0.000	0.000	0.000
241	A	329	SER	0	0.028	-0.004	17.614	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	330	GLN	0	-0.044	-0.023	16.754	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	331	ALA	0	-0.043	-0.017	13.660	0.003	0.003	0.000	0.000	0.000	0.000
244	A	332	LEU	0	-0.063	-0.022	13.215	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	333	ILE	0	-0.016	-0.010	11.087	0.011	0.011	0.000	0.000	0.000	0.000
246	A	334	ASP	-1	-0.893	-0.949	14.557	0.005	0.005	0.000	0.000	0.000	0.000
247	A	335	THR	0	-0.079	-0.029	16.669	0.002	0.002	0.000	0.000	0.000	0.000
248	A	336	GLY	0	0.051	0.025	19.262	0.005	0.005	0.000	0.000	0.000	0.000
249	A	337	SER	0	-0.022	0.000	20.715	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	338	GLU	-1	-0.943	-0.971	15.239	0.078	0.078	0.000	0.000	0.000	0.000
251	A	339	GLN	0	0.072	0.000	16.552	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	340	ARG	1	0.895	0.964	11.536	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	341	VAL	0	0.079	0.050	11.249	0.003	0.003	0.000	0.000	0.000	0.000
254	A	342	ILE	0	-0.030	-0.016	5.297	0.035	0.035	0.000	0.000	0.000	0.000
255	A	343	THR	0	0.006	0.003	8.035	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	344	VAL	0	-0.042	-0.027	7.117	-0.097	-0.097	0.000	0.000	0.000	0.000
257	A	345	ASP	-1	-0.840	-0.910	8.227	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	346	ALA	0	-0.021	0.000	10.219	0.022	0.022	0.000	0.000	0.000	0.000
259	A	347	ASP	-1	-0.901	-0.970	8.475	-0.551	-0.551	0.000	0.000	0.000	0.000
260	A	348	GLY	0	-0.052	-0.022	7.010	-0.220	-0.220	0.000	0.000	0.000	0.000
261	A	349	ARG	1	0.855	0.953	3.956	-1.308	-1.115	0.000	-0.022	-0.171	0.000
262	A	350	PHE	0	0.013	-0.019	2.191	-1.997	-1.101	3.178	-1.188	-2.885	-0.008
263	A	351	VAL	0	0.021	0.002	4.301	0.443	0.516	-0.001	-0.004	-0.068	0.000
264	A	352	PRO	0	-0.014	0.000	6.194	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	353	LYS	1	0.900	0.955	8.769	0.124	0.124	0.000	0.000	0.000	0.000
266	A	354	ARG	1	0.877	0.918	12.149	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	355	VAL	0	0.012	0.006	15.208	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	356	ALA	0	0.030	0.022	17.719	0.011	0.011	0.000	0.000	0.000	0.000
269	A	357	VAL	0	0.020	0.021	20.023	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	358	PHE	0	-0.026	-0.033	22.557	0.008	0.008	0.000	0.000	0.000	0.000
271	A	359	GLN	0	-0.015	-0.015	26.206	0.006	0.006	0.000	0.000	0.000	0.000
272	A	360	ALA	0	0.022	0.008	24.451	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	361	SER	0	0.025	0.012	26.414	0.004	0.004	0.000	0.000	0.000	0.000
274	A	362	GLN	0	0.031	0.025	27.500	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	363	GLY	0	0.013	0.001	24.891	0.002	0.002	0.000	0.000	0.000	0.000
276	A	364	VAL	0	-0.086	-0.013	22.448	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	365	THR	0	0.027	0.002	20.510	0.012	0.012	0.000	0.000	0.000	0.000
278	A	366	ALA	0	0.047	0.026	22.466	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	367	LEU	0	0.009	0.000	17.854	0.009	0.009	0.000	0.000	0.000	0.000
280	A	368	ARG	1	0.891	0.971	22.540	0.013	0.013	0.000	0.000	0.000	0.000
281	A	369	SER	0	-0.003	-0.013	22.345	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	370	GLY	0	0.026	-0.008	18.298	0.006	0.006	0.000	0.000	0.000	0.000
283	A	371	LEU	0	-0.052	0.004	13.719	0.002	0.002	0.000	0.000	0.000	0.000
284	A	372	ALA	0	0.003	0.002	17.381	0.015	0.015	0.000	0.000	0.000	0.000
285	A	373	GLU	-1	-0.793	-0.901	18.608	-0.118	-0.118	0.000	0.000	0.000	0.000
286	A	374	GLY	0	-0.024	0.003	19.646	0.002	0.002	0.000	0.000	0.000	0.000
287	A	375	GLU	-1	-0.815	-0.901	13.880	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	376	LYS	1	0.927	0.942	12.389	0.387	0.387	0.000	0.000	0.000	0.000
289	A	377	VAL	0	0.024	0.014	11.471	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	378	VAL	0	0.021	0.015	7.953	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	379	SER	0	0.012	-0.012	11.170	0.046	0.046	0.000	0.000	0.000	0.000
292	A	380	SER	0	-0.027	-0.024	12.180	0.056	0.056	0.000	0.000	0.000	0.000
293	A	381	GLY	0	0.028	0.029	10.374	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	382	LEU	0	0.010	0.002	7.526	0.041	0.041	0.000	0.000	0.000	0.000
295	A	383	PHE	0	0.016	-0.007	2.431	-3.701	-2.069	4.789	-2.277	-4.145	-0.022
296	A	384	LEU	0	0.037	0.039	3.712	-0.961	-0.412	0.025	-0.214	-0.359	0.001
297	A	385	ILE	0	0.030	0.011	3.134	0.420	1.562	0.122	-0.427	-0.837	-0.003

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:THR)