FMO DATABASE

FMODB ID: GN2N1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3192877.142069
FMO2-HF: Nuclear repulsion	3081154.878305
FMO2-HF: Total energy	-111722.263765
FMO2-MP2: Total energy	-112053.221009

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.
-7.209	-6.224	19.886	-8.01	-12.862	-0.039

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 : -0.058 / q_NPA : -0.042

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	-0.019	-0.032	3.813	-1.198	1.827	-0.036	-1.631	-1.359	0.002
4	A	92	LEU	0	0.019	0.028	5.827	-0.456	-0.456	0.000	0.000	0.000	0.000
5	A	93	GLY	0	0.030	0.012	8.908	0.182	0.182	0.000	0.000	0.000	0.000
6	A	94	VAL	0	-0.057	-0.010	6.790	0.088	0.088	0.000	0.000	0.000	0.000
7	A	95	LYS	1	0.967	0.994	10.168	0.237	0.237	0.000	0.000	0.000	0.000
8	A	96	THR	0	-0.049	-0.055	11.765	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	97	ALA	0	-0.011	-0.010	13.548	0.043	0.043	0.000	0.000	0.000	0.000
10	A	98	THR	0	0.019	-0.007	15.202	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	99	VAL	0	0.012	0.035	16.682	0.017	0.017	0.000	0.000	0.000	0.000
12	A	100	THR	0	-0.024	-0.018	19.159	0.003	0.003	0.000	0.000	0.000	0.000
13	A	101	ARG	1	0.930	0.984	22.910	0.079	0.079	0.000	0.000	0.000	0.000
14	A	102	GLY	0	0.012	0.006	25.785	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	103	PRO	0	0.001	0.009	28.404	0.001	0.001	0.000	0.000	0.000	0.000
16	A	104	LEU	0	-0.017	0.004	26.398	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	105	THR	0	0.008	-0.003	30.169	0.003	0.003	0.000	0.000	0.000	0.000
18	A	106	PHE	0	-0.047	-0.026	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.041	0.034	34.562	0.002	0.002	0.000	0.000	0.000	0.000
20	A	108	GLN	0	-0.032	-0.021	36.705	0.001	0.001	0.000	0.000	0.000	0.000
21	A	109	SER	0	-0.029	-0.040	39.801	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	110	PHE	0	-0.017	0.008	42.970	0.002	0.002	0.000	0.000	0.000	0.000
23	A	111	PRO	0	0.017	0.009	46.661	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	112	ALA	0	-0.017	-0.018	50.005	0.000	0.000	0.000	0.000	0.000	0.000
25	A	113	ASN	0	0.025	0.018	52.211	0.000	0.000	0.000	0.000	0.000	0.000
26	A	114	VAL	0	0.022	0.022	55.684	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	115	SER	0	0.012	-0.003	57.532	0.001	0.001	0.000	0.000	0.000	0.000
28	A	116	TYR	0	0.033	0.008	60.693	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	117	ASN	0	0.061	0.035	61.665	0.001	0.001	0.000	0.000	0.000	0.000
30	A	118	GLU	-1	-0.892	-0.969	63.363	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	119	TYR	0	-0.045	-0.027	62.547	0.000	0.000	0.000	0.000	0.000	0.000
32	A	120	GLN	0	-0.030	0.015	65.107	0.000	0.000	0.000	0.000	0.000	0.000
33	A	121	TYR	0	-0.018	-0.020	67.129	0.000	0.000	0.000	0.000	0.000	0.000
34	A	122	ALA	0	0.022	0.001	70.440	0.000	0.000	0.000	0.000	0.000	0.000
35	A	123	ILE	0	-0.030	-0.007	74.134	0.000	0.000	0.000	0.000	0.000	0.000
36	A	124	VAL	0	0.006	0.004	77.192	0.000	0.000	0.000	0.000	0.000	0.000
37	A	125	GLN	0	-0.018	-0.012	80.536	0.000	0.000	0.000	0.000	0.000	0.000
38	A	126	ALA	0	-0.011	-0.008	82.883	0.000	0.000	0.000	0.000	0.000	0.000
39	A	127	ARG	1	0.911	0.966	82.528	0.010	0.010	0.000	0.000	0.000	0.000
40	A	128	ALA	0	0.050	0.034	88.770	0.000	0.000	0.000	0.000	0.000	0.000
41	A	129	ALA	0	-0.005	-0.003	90.965	0.000	0.000	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.008	-0.002	93.339	0.000	0.000	0.000	0.000	0.000	0.000
43	A	131	PHE	0	-0.009	0.000	93.960	0.000	0.000	0.000	0.000	0.000	0.000
44	A	132	ILE	0	-0.059	-0.010	89.229	0.000	0.000	0.000	0.000	0.000	0.000
45	A	133	ASP	-1	-0.825	-0.911	92.110	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	134	LYS	1	0.849	0.910	89.438	0.008	0.008	0.000	0.000	0.000	0.000
47	A	135	VAL	0	0.028	0.013	85.871	0.000	0.000	0.000	0.000	0.000	0.000
48	A	136	TYR	0	-0.101	-0.048	84.683	0.000	0.000	0.000	0.000	0.000	0.000
49	A	137	PRO	0	0.018	0.007	82.790	0.000	0.000	0.000	0.000	0.000	0.000
50	A	138	LEU	0	-0.054	-0.011	79.213	0.000	0.000	0.000	0.000	0.000	0.000
51	A	139	THR	0	0.005	-0.025	77.980	0.000	0.000	0.000	0.000	0.000	0.000
52	A	140	VAL	0	-0.075	-0.010	76.113	0.000	0.000	0.000	0.000	0.000	0.000
53	A	141	GLY	0	0.045	0.017	73.247	0.000	0.000	0.000	0.000	0.000	0.000
54	A	142	ASP	-1	-0.851	-0.903	73.262	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	143	LYS	1	0.985	0.982	68.976	0.013	0.013	0.000	0.000	0.000	0.000
56	A	144	VAL	0	-0.043	-0.015	73.368	0.000	0.000	0.000	0.000	0.000	0.000
57	A	145	GLN	0	0.017	-0.012	73.808	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	146	LYS	1	0.978	0.992	75.296	0.014	0.014	0.000	0.000	0.000	0.000
59	A	147	GLY	0	0.027	0.009	77.197	0.000	0.000	0.000	0.000	0.000	0.000
60	A	148	THR	0	-0.007	0.002	79.243	0.000	0.000	0.000	0.000	0.000	0.000
61	A	149	PRO	0	-0.037	0.000	80.954	0.000	0.000	0.000	0.000	0.000	0.000
62	A	150	LEU	0	0.019	0.000	80.112	0.000	0.000	0.000	0.000	0.000	0.000
63	A	151	LEU	0	0.019	-0.001	83.995	0.000	0.000	0.000	0.000	0.000	0.000
64	A	152	ASP	-1	-0.787	-0.906	87.454	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	153	LEU	0	0.017	0.015	88.627	0.000	0.000	0.000	0.000	0.000	0.000
66	A	154	THR	0	-0.024	-0.004	92.796	0.000	0.000	0.000	0.000	0.000	0.000
67	A	155	ILE	0	-0.005	-0.010	93.440	0.000	0.000	0.000	0.000	0.000	0.000
68	A	156	PRO	0	-0.018	-0.004	97.605	0.000	0.000	0.000	0.000	0.000	0.000
69	A	157	ASP	-1	-0.802	-0.925	99.023	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	158	TRP	0	-0.004	0.016	92.202	0.000	0.000	0.000	0.000	0.000	0.000
71	A	159	VAL	0	-0.041	-0.031	99.851	0.000	0.000	0.000	0.000	0.000	0.000
72	A	160	GLU	-1	-0.943	-0.965	102.467	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	161	ALA	0	0.057	0.036	101.794	0.000	0.000	0.000	0.000	0.000	0.000
74	A	162	GLN	0	-0.014	-0.035	99.784	0.000	0.000	0.000	0.000	0.000	0.000
75	A	163	SER	0	-0.025	-0.020	103.771	0.000	0.000	0.000	0.000	0.000	0.000
76	A	164	GLU	-1	-0.850	-0.935	107.007	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	165	TYR	0	0.020	0.016	103.605	0.000	0.000	0.000	0.000	0.000	0.000
78	A	166	LEU	0	-0.083	-0.052	105.561	0.000	0.000	0.000	0.000	0.000	0.000
79	A	167	LEU	0	0.003	0.020	108.556	0.000	0.000	0.000	0.000	0.000	0.000
80	A	168	LEU	0	-0.033	0.002	108.481	0.000	0.000	0.000	0.000	0.000	0.000
81	A	169	ARG	1	0.880	0.942	105.192	0.008	0.008	0.000	0.000	0.000	0.000
82	A	170	GLU	-1	-0.936	-0.947	110.492	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	171	THR	0	-0.125	-0.073	113.742	0.000	0.000	0.000	0.000	0.000	0.000
84	A	172	GLY	0	0.025	0.013	114.942	0.000	0.000	0.000	0.000	0.000	0.000
85	A	173	GLY	0	0.017	0.008	111.759	0.000	0.000	0.000	0.000	0.000	0.000
86	A	174	THR	0	-0.027	-0.016	109.537	0.000	0.000	0.000	0.000	0.000	0.000
87	A	175	ALA	0	0.086	0.023	107.218	0.000	0.000	0.000	0.000	0.000	0.000
88	A	176	THR	0	-0.024	-0.014	104.969	0.000	0.000	0.000	0.000	0.000	0.000
89	A	177	GLN	0	0.033	0.024	104.737	0.000	0.000	0.000	0.000	0.000	0.000
90	A	178	THR	0	-0.019	-0.003	105.536	0.000	0.000	0.000	0.000	0.000	0.000
91	A	179	GLU	-1	-0.851	-0.943	98.467	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	180	GLY	0	0.020	0.014	101.067	0.000	0.000	0.000	0.000	0.000	0.000
93	A	181	ILE	0	-0.078	-0.041	101.484	0.000	0.000	0.000	0.000	0.000	0.000
94	A	182	LEU	0	0.013	-0.004	99.261	0.000	0.000	0.000	0.000	0.000	0.000
95	A	183	GLU	-1	-0.990	-0.997	94.789	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	184	ARG	1	0.973	0.983	96.534	0.007	0.007	0.000	0.000	0.000	0.000
97	A	185	LEU	0	0.005	0.003	97.664	0.000	0.000	0.000	0.000	0.000	0.000
98	A	186	ARG	1	0.876	0.938	93.008	0.009	0.009	0.000	0.000	0.000	0.000
99	A	187	LEU	0	-0.008	0.007	91.929	0.000	0.000	0.000	0.000	0.000	0.000
100	A	188	ALA	0	-0.050	-0.011	92.472	0.000	0.000	0.000	0.000	0.000	0.000
101	A	189	GLY	0	-0.007	-0.018	91.037	0.000	0.000	0.000	0.000	0.000	0.000
102	A	190	MET	0	-0.068	-0.017	91.079	0.000	0.000	0.000	0.000	0.000	0.000
103	A	191	PRO	0	0.015	0.019	89.761	0.000	0.000	0.000	0.000	0.000	0.000
104	A	192	GLU	-1	-0.741	-0.891	89.829	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	193	ALA	0	-0.103	-0.052	90.489	0.000	0.000	0.000	0.000	0.000	0.000
106	A	194	ASP	-1	-0.836	-0.936	92.311	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	195	ILE	0	0.107	0.043	94.543	0.000	0.000	0.000	0.000	0.000	0.000
108	A	196	ARG	1	0.878	0.933	90.237	0.010	0.010	0.000	0.000	0.000	0.000
109	A	197	ARG	1	0.870	0.937	92.598	0.009	0.009	0.000	0.000	0.000	0.000
110	A	198	LEU	0	0.023	0.037	98.033	0.000	0.000	0.000	0.000	0.000	0.000
111	A	199	ILE	0	-0.005	-0.001	98.594	0.000	0.000	0.000	0.000	0.000	0.000
112	A	200	ALA	0	-0.067	-0.015	99.443	0.000	0.000	0.000	0.000	0.000	0.000
113	A	201	THR	0	-0.036	-0.031	101.386	0.000	0.000	0.000	0.000	0.000	0.000
114	A	202	GLN	0	-0.016	0.001	103.645	0.000	0.000	0.000	0.000	0.000	0.000
115	A	203	LYS	1	0.970	0.981	102.837	0.007	0.007	0.000	0.000	0.000	0.000
116	A	204	ILE	0	0.015	0.019	102.443	0.000	0.000	0.000	0.000	0.000	0.000
117	A	205	GLN	0	-0.049	-0.012	96.747	0.000	0.000	0.000	0.000	0.000	0.000
118	A	206	THR	0	0.013	0.001	99.015	0.000	0.000	0.000	0.000	0.000	0.000
119	A	207	ARG	1	0.947	0.977	93.105	0.008	0.008	0.000	0.000	0.000	0.000
120	A	208	PHE	0	-0.002	-0.003	91.368	0.000	0.000	0.000	0.000	0.000	0.000
121	A	209	THR	0	-0.073	-0.037	88.841	0.000	0.000	0.000	0.000	0.000	0.000
122	A	210	LEU	0	-0.034	-0.003	84.889	0.000	0.000	0.000	0.000	0.000	0.000
123	A	211	LYS	1	0.946	0.969	82.318	0.011	0.011	0.000	0.000	0.000	0.000
124	A	212	ALA	0	-0.039	-0.021	78.314	0.000	0.000	0.000	0.000	0.000	0.000
125	A	213	PRO	0	-0.006	-0.001	76.217	0.000	0.000	0.000	0.000	0.000	0.000
126	A	214	ILE	0	0.021	0.004	70.979	0.000	0.000	0.000	0.000	0.000	0.000
127	A	215	ASP	-1	-0.860	-0.929	70.954	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	216	GLY	0	-0.014	-0.019	70.161	0.000	0.000	0.000	0.000	0.000	0.000
129	A	217	VAL	0	-0.013	-0.014	68.932	0.000	0.000	0.000	0.000	0.000	0.000
130	A	218	ILE	0	-0.064	-0.011	71.620	0.000	0.000	0.000	0.000	0.000	0.000
131	A	219	THR	0	0.013	0.014	71.565	0.000	0.000	0.000	0.000	0.000	0.000
132	A	220	ALA	0	-0.018	-0.029	73.728	0.000	0.000	0.000	0.000	0.000	0.000
133	A	221	PHE	0	-0.017	-0.041	77.018	0.000	0.000	0.000	0.000	0.000	0.000
134	A	222	ASP	-1	-0.891	-0.931	80.223	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	223	LEU	0	-0.048	-0.038	82.420	0.000	0.000	0.000	0.000	0.000	0.000
136	A	224	ARG	1	1.018	0.991	85.890	0.007	0.007	0.000	0.000	0.000	0.000
137	A	225	ALA	0	-0.045	-0.032	88.534	0.000	0.000	0.000	0.000	0.000	0.000
138	A	226	GLY	0	0.029	0.040	92.151	0.000	0.000	0.000	0.000	0.000	0.000
139	A	227	MET	0	-0.058	-0.018	87.970	0.000	0.000	0.000	0.000	0.000	0.000
140	A	228	ASN	0	0.055	0.019	92.589	0.000	0.000	0.000	0.000	0.000	0.000
141	A	229	ILE	0	-0.011	-0.001	87.900	0.000	0.000	0.000	0.000	0.000	0.000
142	A	230	ALA	0	-0.001	-0.025	89.277	0.000	0.000	0.000	0.000	0.000	0.000
143	A	231	LYS	1	0.943	0.985	85.037	0.008	0.008	0.000	0.000	0.000	0.000
144	A	232	ASP	-1	-0.830	-0.918	84.570	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	233	ASN	0	-0.051	-0.035	84.094	0.000	0.000	0.000	0.000	0.000	0.000
146	A	234	VAL	0	0.008	0.005	78.960	0.000	0.000	0.000	0.000	0.000	0.000
147	A	235	VAL	0	-0.007	0.007	82.312	0.000	0.000	0.000	0.000	0.000	0.000
148	A	236	ALA	0	0.017	-0.005	79.536	0.000	0.000	0.000	0.000	0.000	0.000
149	A	237	LYS	1	0.899	0.963	71.124	0.012	0.012	0.000	0.000	0.000	0.000
150	A	238	ILE	0	-0.031	0.013	72.005	0.000	0.000	0.000	0.000	0.000	0.000
151	A	239	GLN	0	0.010	-0.011	67.331	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	240	GLY	0	0.072	0.040	67.257	0.000	0.000	0.000	0.000	0.000	0.000
153	A	241	MET	0	-0.062	-0.047	63.129	0.000	0.000	0.000	0.000	0.000	0.000
154	A	242	ASP	-1	-0.814	-0.898	61.673	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	243	PRO	0	-0.072	-0.005	59.397	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	244	VAL	0	0.004	-0.009	57.597	0.001	0.001	0.000	0.000	0.000	0.000
157	A	245	TRP	0	-0.061	-0.035	57.271	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	246	VAL	0	0.012	0.006	51.654	0.001	0.001	0.000	0.000	0.000	0.000
159	A	247	THR	0	-0.039	-0.021	54.099	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	248	ALA	0	0.002	0.014	49.372	0.001	0.001	0.000	0.000	0.000	0.000
161	A	249	ALA	0	0.023	0.015	51.024	0.000	0.000	0.000	0.000	0.000	0.000
162	A	250	ILE	0	0.008	-0.009	46.416	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	251	PRO	0	-0.002	0.017	45.115	0.001	0.001	0.000	0.000	0.000	0.000
164	A	252	GLU	-1	-0.831	-0.943	47.220	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	253	SER	0	-0.049	-0.028	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	254	ILE	0	0.008	0.002	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	255	ALA	0	0.039	0.035	43.858	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	256	TRP	0	-0.009	-0.004	40.533	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	257	LEU	0	-0.058	-0.053	39.340	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	258	VAL	0	-0.035	0.006	41.988	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	259	LYS	1	0.892	0.943	42.056	0.032	0.032	0.000	0.000	0.000	0.000
172	A	260	ASP	-1	-0.821	-0.917	42.597	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	261	ALA	0	0.025	0.022	43.855	0.000	0.000	0.000	0.000	0.000	0.000
174	A	262	SER	0	-0.014	-0.007	41.326	0.000	0.000	0.000	0.000	0.000	0.000
175	A	263	GLN	0	-0.072	-0.024	40.084	0.000	0.000	0.000	0.000	0.000	0.000
176	A	264	PHE	0	0.043	-0.005	41.064	0.002	0.002	0.000	0.000	0.000	0.000
177	A	265	THR	0	-0.017	-0.016	41.632	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	266	LEU	0	-0.002	0.002	43.884	0.001	0.001	0.000	0.000	0.000	0.000
179	A	267	THR	0	-0.013	0.003	45.229	0.000	0.000	0.000	0.000	0.000	0.000
180	A	268	VAL	0	0.034	0.013	47.563	0.001	0.001	0.000	0.000	0.000	0.000
181	A	269	PRO	0	-0.019	0.002	49.945	0.000	0.000	0.000	0.000	0.000	0.000
182	A	270	ALA	0	0.010	0.000	50.959	0.000	0.000	0.000	0.000	0.000	0.000
183	A	271	ARG	1	0.928	0.972	53.349	0.021	0.021	0.000	0.000	0.000	0.000
184	A	272	PRO	0	0.040	0.009	48.825	0.000	0.000	0.000	0.000	0.000	0.000
185	A	273	ASP	-1	-0.876	-0.937	50.513	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	274	LYS	1	0.897	0.957	48.964	0.029	0.029	0.000	0.000	0.000	0.000
187	A	275	THR	0	-0.021	-0.031	45.894	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	276	LEU	0	0.046	0.032	48.788	0.001	0.001	0.000	0.000	0.000	0.000
189	A	277	THR	0	-0.009	0.006	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	278	ILE	0	0.000	-0.003	47.539	0.001	0.001	0.000	0.000	0.000	0.000
191	A	279	ARG	1	0.905	0.966	50.563	0.023	0.023	0.000	0.000	0.000	0.000
192	A	280	LYS	1	0.880	0.937	51.989	0.027	0.027	0.000	0.000	0.000	0.000
193	A	281	TRP	0	0.014	0.033	48.258	0.001	0.001	0.000	0.000	0.000	0.000
194	A	282	THR	0	-0.048	-0.046	52.289	0.000	0.000	0.000	0.000	0.000	0.000
195	A	283	LEU	0	0.061	0.029	49.490	0.000	0.000	0.000	0.000	0.000	0.000
196	A	284	LEU	0	-0.013	-0.002	53.267	0.000	0.000	0.000	0.000	0.000	0.000
197	A	285	PRO	0	0.007	0.001	55.394	0.000	0.000	0.000	0.000	0.000	0.000
198	A	286	GLY	0	-0.030	-0.007	56.464	0.001	0.001	0.000	0.000	0.000	0.000
199	A	287	VAL	0	-0.023	-0.028	54.232	0.000	0.000	0.000	0.000	0.000	0.000
200	A	288	ASP	-1	-0.852	-0.926	55.664	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	289	ALA	0	-0.048	-0.027	56.225	0.000	0.000	0.000	0.000	0.000	0.000
202	A	290	ALA	0	-0.023	0.005	57.287	0.000	0.000	0.000	0.000	0.000	0.000
203	A	291	THR	0	0.002	0.000	51.314	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	292	ARG	1	0.922	0.956	50.686	0.014	0.014	0.000	0.000	0.000	0.000
205	A	293	THR	0	0.007	-0.005	49.865	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	294	LEU	0	0.015	0.021	51.030	0.001	0.001	0.000	0.000	0.000	0.000
207	A	295	GLN	0	0.018	0.007	52.129	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	296	LEU	0	-0.026	-0.013	48.129	0.000	0.000	0.000	0.000	0.000	0.000
209	A	297	ARG	1	0.938	0.986	52.363	0.018	0.018	0.000	0.000	0.000	0.000
210	A	298	LEU	0	-0.002	-0.022	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	299	GLU	-1	-0.924	-0.961	53.428	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	300	VAL	0	-0.027	-0.038	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	301	ASP	-1	-0.894	-0.962	54.322	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	302	ASN	0	-0.076	-0.043	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	303	ALA	0	0.087	0.054	58.559	0.001	0.001	0.000	0.000	0.000	0.000
216	A	304	ASP	-1	-0.935	-0.945	58.252	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	305	GLU	-1	-0.977	-0.997	60.218	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	306	ALA	0	-0.052	-0.026	57.500	0.001	0.001	0.000	0.000	0.000	0.000
219	A	307	LEU	0	-0.046	-0.014	55.268	0.000	0.000	0.000	0.000	0.000	0.000
220	A	308	LYS	1	0.944	0.950	59.173	0.016	0.016	0.000	0.000	0.000	0.000
221	A	309	PRO	0	0.019	0.001	60.364	0.000	0.000	0.000	0.000	0.000	0.000
222	A	310	GLY	0	-0.008	0.010	60.394	0.001	0.001	0.000	0.000	0.000	0.000
223	A	311	MET	0	-0.068	-0.021	56.603	0.000	0.000	0.000	0.000	0.000	0.000
224	A	312	ASN	0	0.026	0.016	53.160	0.000	0.000	0.000	0.000	0.000	0.000
225	A	313	ALA	0	0.014	-0.002	51.174	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	314	TRP	0	-0.020	0.005	45.920	0.001	0.001	0.000	0.000	0.000	0.000
227	A	315	LEU	0	0.025	0.006	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	316	GLN	0	-0.016	-0.007	38.685	0.001	0.001	0.000	0.000	0.000	0.000
229	A	317	LEU	0	-0.026	-0.006	41.461	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	318	ASN	0	0.027	0.019	37.065	0.000	0.000	0.000	0.000	0.000	0.000
231	A	319	THR	0	0.037	0.029	37.555	0.000	0.000	0.000	0.000	0.000	0.000
232	A	320	ALA	0	0.010	-0.013	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	321	SER	0	0.005	-0.001	31.534	0.002	0.002	0.000	0.000	0.000	0.000
234	A	322	GLU	-1	-0.940	-0.955	32.487	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	323	PRO	0	-0.025	-0.030	30.033	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	324	MET	0	-0.015	-0.007	26.290	0.002	0.002	0.000	0.000	0.000	0.000
237	A	325	LEU	0	0.011	-0.005	21.553	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	326	LEU	0	0.029	0.021	22.383	0.000	0.000	0.000	0.000	0.000	0.000
239	A	327	ILE	0	0.000	0.002	16.464	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	328	PRO	0	0.032	-0.003	17.011	0.015	0.015	0.000	0.000	0.000	0.000
241	A	329	SER	0	0.041	0.008	17.603	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	330	GLN	0	-0.029	-0.018	16.836	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	331	ALA	0	-0.042	-0.015	13.651	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	332	LEU	0	-0.040	-0.032	13.211	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	333	ILE	0	-0.037	-0.010	11.126	0.004	0.004	0.000	0.000	0.000	0.000
246	A	334	ASP	-1	-0.921	-0.968	14.564	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	335	THR	0	-0.069	-0.023	16.686	0.004	0.004	0.000	0.000	0.000	0.000
248	A	336	GLY	0	0.057	0.026	19.280	0.009	0.009	0.000	0.000	0.000	0.000
249	A	337	SER	0	-0.020	-0.003	20.723	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	338	GLU	-1	-0.965	-0.981	15.251	0.011	0.011	0.000	0.000	0.000	0.000
251	A	339	GLN	0	0.073	0.002	16.677	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	340	ARG	1	0.869	0.960	12.118	0.015	0.015	0.000	0.000	0.000	0.000
253	A	341	VAL	0	0.064	0.072	11.218	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	342	ILE	0	-0.023	-0.012	5.476	0.033	0.033	0.000	0.000	0.000	0.000
255	A	343	THR	0	-0.032	-0.006	8.081	0.003	0.003	0.000	0.000	0.000	0.000
256	A	344	VAL	0	-0.007	-0.015	7.096	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	345	ASP	-1	-0.858	-0.935	8.256	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	346	ALA	0	-0.028	0.003	10.235	0.022	0.022	0.000	0.000	0.000	0.000
259	A	347	ASP	-1	-0.911	-0.978	8.502	-0.369	-0.369	0.000	0.000	0.000	0.000
260	A	348	GLY	0	-0.053	-0.023	6.993	-0.188	-0.188	0.000	0.000	0.000	0.000
261	A	349	ARG	1	0.911	0.986	3.970	-1.733	-1.529	0.000	-0.022	-0.182	0.000
262	A	350	PHE	0	0.020	-0.018	2.050	-0.196	-3.410	9.763	-2.309	-4.240	-0.012
263	A	351	VAL	0	0.024	0.005	4.383	0.421	0.492	-0.001	-0.004	-0.065	0.000
264	A	352	PRO	0	-0.022	-0.006	6.263	-0.128	-0.128	0.000	0.000	0.000	0.000
265	A	353	LYS	1	0.949	0.988	8.820	0.111	0.111	0.000	0.000	0.000	0.000
266	A	354	ARG	1	0.939	0.939	12.210	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	355	VAL	0	0.024	0.010	15.287	0.002	0.002	0.000	0.000	0.000	0.000
268	A	356	ALA	0	0.020	0.012	17.776	0.008	0.008	0.000	0.000	0.000	0.000
269	A	357	VAL	0	0.030	0.027	20.072	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	358	PHE	0	-0.043	-0.038	22.575	0.009	0.009	0.000	0.000	0.000	0.000
271	A	359	GLN	0	0.003	-0.005	26.191	0.006	0.006	0.000	0.000	0.000	0.000
272	A	360	ALA	0	0.018	0.003	24.413	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	361	SER	0	0.008	0.005	26.415	0.005	0.005	0.000	0.000	0.000	0.000
274	A	362	GLN	0	0.038	0.032	27.491	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	363	GLY	0	0.011	-0.003	24.876	0.001	0.001	0.000	0.000	0.000	0.000
276	A	364	VAL	0	-0.097	-0.023	22.436	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	365	THR	0	0.029	0.004	20.606	0.012	0.012	0.000	0.000	0.000	0.000
278	A	366	ALA	0	0.053	0.026	22.468	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	367	LEU	0	0.001	-0.003	18.192	0.008	0.008	0.000	0.000	0.000	0.000
280	A	368	ARG	1	0.906	0.974	22.604	0.031	0.031	0.000	0.000	0.000	0.000
281	A	369	SER	0	-0.003	-0.014	22.411	0.001	0.001	0.000	0.000	0.000	0.000
282	A	370	GLY	0	0.017	-0.013	18.364	0.002	0.002	0.000	0.000	0.000	0.000
283	A	371	LEU	0	-0.033	0.009	14.299	0.004	0.004	0.000	0.000	0.000	0.000
284	A	372	ALA	0	0.016	0.012	17.456	0.014	0.014	0.000	0.000	0.000	0.000
285	A	373	GLU	-1	-0.897	-0.964	18.689	-0.111	-0.111	0.000	0.000	0.000	0.000
286	A	374	GLY	0	-0.024	0.004	19.726	0.005	0.005	0.000	0.000	0.000	0.000
287	A	375	GLU	-1	-0.890	-0.944	13.931	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	376	LYS	1	0.912	0.940	12.512	0.332	0.332	0.000	0.000	0.000	0.000
289	A	377	VAL	0	0.025	0.015	11.543	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	378	VAL	0	0.015	0.018	7.995	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	379	SER	0	0.008	-0.014	11.146	0.041	0.041	0.000	0.000	0.000	0.000
292	A	380	SER	0	-0.046	-0.028	12.164	0.055	0.055	0.000	0.000	0.000	0.000
293	A	381	GLY	0	0.058	0.037	10.365	-0.091	-0.091	0.000	0.000	0.000	0.000
294	A	382	LEU	0	0.021	0.006	7.541	0.036	0.036	0.000	0.000	0.000	0.000
295	A	383	PHE	0	0.000	-0.002	2.262	-2.944	-3.635	10.021	-3.455	-5.875	-0.025
296	A	384	LEU	0	0.045	0.048	4.260	-0.750	-0.422	0.002	-0.087	-0.243	0.000
297	A	385	ILE	0	0.025	0.009	3.041	-0.307	0.955	0.137	-0.502	-0.898	-0.004

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