FMO DATABASE

FMODB ID: N1G1Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3194924.312763
FMO2-HF: Nuclear repulsion	3083197.395888
FMO2-HF: Total energy	-111726.916876
FMO2-MP2: Total energy	-112057.39555

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.
-12.251	-4.437	7.785	-5.561	-10.038	-0.025

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 : -0.035 / q_NPA : -0.022

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	-0.011	-0.024	3.859	-0.742	1.018	-0.021	-0.839	-0.900	0.000
4	A	92	LEU	0	-0.021	0.006	6.183	-0.477	-0.477	0.000	0.000	0.000	0.000
5	A	93	GLY	0	0.035	0.010	9.325	0.052	0.052	0.000	0.000	0.000	0.000
6	A	94	VAL	0	-0.032	-0.005	6.782	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	95	LYS	1	0.953	0.983	10.269	0.127	0.127	0.000	0.000	0.000	0.000
8	A	96	THR	0	-0.014	-0.019	11.842	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	97	ALA	0	0.015	0.016	13.671	0.046	0.046	0.000	0.000	0.000	0.000
10	A	98	THR	0	0.009	-0.013	15.595	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	99	VAL	0	0.005	0.028	16.745	0.009	0.009	0.000	0.000	0.000	0.000
12	A	100	THR	0	-0.018	-0.016	19.271	0.016	0.016	0.000	0.000	0.000	0.000
13	A	101	ARG	1	0.905	0.943	23.042	0.079	0.079	0.000	0.000	0.000	0.000
14	A	102	GLY	0	0.002	0.005	26.240	0.007	0.007	0.000	0.000	0.000	0.000
15	A	103	PRO	0	-0.024	-0.007	28.658	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	104	LEU	0	0.009	0.021	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	105	THR	0	-0.013	-0.014	29.957	0.006	0.006	0.000	0.000	0.000	0.000
18	A	106	PHE	0	-0.024	-0.020	30.912	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.020	0.029	34.417	0.003	0.003	0.000	0.000	0.000	0.000
20	A	108	GLN	0	-0.001	-0.002	36.449	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	109	SER	0	-0.014	-0.022	39.668	0.002	0.002	0.000	0.000	0.000	0.000
22	A	110	PHE	0	0.028	0.017	42.977	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	111	PRO	0	0.006	0.022	46.710	0.001	0.001	0.000	0.000	0.000	0.000
24	A	112	ALA	0	-0.018	-0.028	49.985	0.000	0.000	0.000	0.000	0.000	0.000
25	A	113	ASN	0	-0.008	-0.001	52.253	0.001	0.001	0.000	0.000	0.000	0.000
26	A	114	VAL	0	0.024	0.015	55.391	0.000	0.000	0.000	0.000	0.000	0.000
27	A	115	SER	0	-0.020	-0.025	57.549	0.001	0.001	0.000	0.000	0.000	0.000
28	A	116	TYR	0	0.042	0.015	60.602	0.000	0.000	0.000	0.000	0.000	0.000
29	A	117	ASN	0	0.049	0.036	61.585	0.000	0.000	0.000	0.000	0.000	0.000
30	A	118	GLU	-1	-0.816	-0.909	63.298	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	119	TYR	0	-0.025	-0.020	62.839	0.000	0.000	0.000	0.000	0.000	0.000
32	A	120	GLN	0	0.004	0.029	64.998	0.000	0.000	0.000	0.000	0.000	0.000
33	A	121	TYR	0	-0.025	-0.026	67.073	0.000	0.000	0.000	0.000	0.000	0.000
34	A	122	ALA	0	0.023	0.014	70.599	0.000	0.000	0.000	0.000	0.000	0.000
35	A	123	ILE	0	-0.015	-0.006	74.335	0.000	0.000	0.000	0.000	0.000	0.000
36	A	124	VAL	0	0.002	0.003	77.199	0.000	0.000	0.000	0.000	0.000	0.000
37	A	125	GLN	0	-0.036	-0.029	80.542	0.000	0.000	0.000	0.000	0.000	0.000
38	A	126	ALA	0	-0.008	-0.003	83.170	0.000	0.000	0.000	0.000	0.000	0.000
39	A	127	ARG	1	0.863	0.916	82.026	0.009	0.009	0.000	0.000	0.000	0.000
40	A	128	ALA	0	0.024	0.027	88.782	0.000	0.000	0.000	0.000	0.000	0.000
41	A	129	ALA	0	-0.010	-0.017	91.407	0.000	0.000	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.028	0.014	93.736	0.000	0.000	0.000	0.000	0.000	0.000
43	A	131	PHE	0	-0.016	0.007	94.186	0.000	0.000	0.000	0.000	0.000	0.000
44	A	132	ILE	0	-0.005	0.014	88.020	0.000	0.000	0.000	0.000	0.000	0.000
45	A	133	ASP	-1	-0.815	-0.907	91.954	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	134	LYS	1	0.870	0.931	89.792	0.006	0.006	0.000	0.000	0.000	0.000
47	A	135	VAL	0	-0.010	-0.011	85.959	0.000	0.000	0.000	0.000	0.000	0.000
48	A	136	TYR	0	-0.079	-0.052	85.089	0.000	0.000	0.000	0.000	0.000	0.000
49	A	137	PRO	0	-0.008	-0.005	82.972	0.000	0.000	0.000	0.000	0.000	0.000
50	A	138	LEU	0	-0.053	-0.012	78.940	0.000	0.000	0.000	0.000	0.000	0.000
51	A	139	THR	0	-0.034	-0.057	77.822	0.000	0.000	0.000	0.000	0.000	0.000
52	A	140	VAL	0	-0.062	-0.021	76.426	0.000	0.000	0.000	0.000	0.000	0.000
53	A	141	GLY	0	0.031	0.012	73.441	0.000	0.000	0.000	0.000	0.000	0.000
54	A	142	ASP	-1	-0.808	-0.861	72.865	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	143	LYS	1	0.828	0.890	67.621	0.010	0.010	0.000	0.000	0.000	0.000
56	A	144	VAL	0	-0.038	-0.019	73.306	0.000	0.000	0.000	0.000	0.000	0.000
57	A	145	GLN	0	0.029	0.014	73.861	0.000	0.000	0.000	0.000	0.000	0.000
58	A	146	LYS	1	0.948	0.950	75.343	0.008	0.008	0.000	0.000	0.000	0.000
59	A	147	GLY	0	0.035	0.026	77.141	0.000	0.000	0.000	0.000	0.000	0.000
60	A	148	THR	0	-0.006	-0.003	79.086	0.000	0.000	0.000	0.000	0.000	0.000
61	A	149	PRO	0	-0.059	-0.017	81.006	0.000	0.000	0.000	0.000	0.000	0.000
62	A	150	LEU	0	0.012	-0.010	79.745	0.000	0.000	0.000	0.000	0.000	0.000
63	A	151	LEU	0	0.026	0.018	83.599	0.000	0.000	0.000	0.000	0.000	0.000
64	A	152	ASP	-1	-0.760	-0.858	87.189	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	153	LEU	0	0.014	0.020	88.946	0.000	0.000	0.000	0.000	0.000	0.000
66	A	154	THR	0	-0.009	-0.017	92.724	0.000	0.000	0.000	0.000	0.000	0.000
67	A	155	ILE	0	-0.017	-0.004	92.907	0.000	0.000	0.000	0.000	0.000	0.000
68	A	156	PRO	0	0.001	-0.003	97.411	0.000	0.000	0.000	0.000	0.000	0.000
69	A	157	ASP	-1	-0.880	-0.940	98.542	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	158	TRP	0	0.023	0.000	91.969	0.000	0.000	0.000	0.000	0.000	0.000
71	A	159	VAL	0	-0.022	-0.007	99.806	0.000	0.000	0.000	0.000	0.000	0.000
72	A	160	GLU	-1	-0.925	-0.954	102.765	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	161	ALA	0	0.103	0.067	102.095	0.000	0.000	0.000	0.000	0.000	0.000
74	A	162	GLN	0	-0.022	-0.037	99.884	0.000	0.000	0.000	0.000	0.000	0.000
75	A	163	SER	0	-0.051	-0.039	104.054	0.000	0.000	0.000	0.000	0.000	0.000
76	A	164	GLU	-1	-0.828	-0.909	106.482	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	165	TYR	0	0.048	0.011	104.106	0.000	0.000	0.000	0.000	0.000	0.000
78	A	166	LEU	0	-0.042	-0.029	106.105	0.000	0.000	0.000	0.000	0.000	0.000
79	A	167	LEU	0	-0.007	0.009	108.820	0.000	0.000	0.000	0.000	0.000	0.000
80	A	168	LEU	0	-0.005	0.002	108.870	0.000	0.000	0.000	0.000	0.000	0.000
81	A	169	ARG	1	0.807	0.894	104.591	0.004	0.004	0.000	0.000	0.000	0.000
82	A	170	GLU	-1	-0.897	-0.930	110.608	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	171	THR	0	-0.086	-0.060	113.922	0.000	0.000	0.000	0.000	0.000	0.000
84	A	172	GLY	0	-0.005	0.009	114.938	0.000	0.000	0.000	0.000	0.000	0.000
85	A	173	GLY	0	0.008	0.003	111.438	0.000	0.000	0.000	0.000	0.000	0.000
86	A	174	THR	0	-0.026	-0.011	109.970	0.000	0.000	0.000	0.000	0.000	0.000
87	A	175	ALA	0	0.052	0.012	107.308	0.000	0.000	0.000	0.000	0.000	0.000
88	A	176	THR	0	-0.007	-0.004	105.180	0.000	0.000	0.000	0.000	0.000	0.000
89	A	177	GLN	0	0.031	0.022	105.002	0.000	0.000	0.000	0.000	0.000	0.000
90	A	178	THR	0	-0.003	-0.002	105.451	0.000	0.000	0.000	0.000	0.000	0.000
91	A	179	GLU	-1	-0.798	-0.914	98.904	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	180	GLY	0	0.019	0.009	101.307	0.000	0.000	0.000	0.000	0.000	0.000
93	A	181	ILE	0	-0.092	-0.038	102.144	0.000	0.000	0.000	0.000	0.000	0.000
94	A	182	LEU	0	-0.012	-0.003	98.791	0.000	0.000	0.000	0.000	0.000	0.000
95	A	183	GLU	-1	-0.847	-0.934	94.976	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	184	ARG	1	0.875	0.933	96.629	0.005	0.005	0.000	0.000	0.000	0.000
97	A	185	LEU	0	-0.028	-0.008	97.594	0.000	0.000	0.000	0.000	0.000	0.000
98	A	186	ARG	1	0.793	0.865	93.341	0.005	0.005	0.000	0.000	0.000	0.000
99	A	187	LEU	0	-0.042	-0.003	92.451	0.000	0.000	0.000	0.000	0.000	0.000
100	A	188	ALA	0	-0.029	-0.005	92.957	0.000	0.000	0.000	0.000	0.000	0.000
101	A	189	GLY	0	0.000	-0.009	91.253	0.000	0.000	0.000	0.000	0.000	0.000
102	A	190	MET	0	-0.038	0.001	91.319	0.000	0.000	0.000	0.000	0.000	0.000
103	A	191	PRO	0	-0.003	-0.001	89.770	0.000	0.000	0.000	0.000	0.000	0.000
104	A	192	GLU	-1	-0.753	-0.860	90.073	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	193	ALA	0	-0.037	-0.020	90.268	0.000	0.000	0.000	0.000	0.000	0.000
106	A	194	ASP	-1	-0.786	-0.871	92.242	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	195	ILE	0	0.064	0.046	94.879	0.000	0.000	0.000	0.000	0.000	0.000
108	A	196	ARG	1	0.884	0.913	89.944	0.006	0.006	0.000	0.000	0.000	0.000
109	A	197	ARG	1	0.809	0.882	92.436	0.005	0.005	0.000	0.000	0.000	0.000
110	A	198	LEU	0	0.012	0.029	97.876	0.000	0.000	0.000	0.000	0.000	0.000
111	A	199	ILE	0	-0.010	-0.004	98.753	0.000	0.000	0.000	0.000	0.000	0.000
112	A	200	ALA	0	-0.038	-0.006	99.526	0.000	0.000	0.000	0.000	0.000	0.000
113	A	201	THR	0	-0.067	-0.056	100.804	0.000	0.000	0.000	0.000	0.000	0.000
114	A	202	GLN	0	0.007	0.022	103.472	0.000	0.000	0.000	0.000	0.000	0.000
115	A	203	LYS	1	0.883	0.947	101.136	0.005	0.005	0.000	0.000	0.000	0.000
116	A	204	ILE	0	0.010	0.006	102.344	0.000	0.000	0.000	0.000	0.000	0.000
117	A	205	GLN	0	-0.040	-0.025	96.588	0.000	0.000	0.000	0.000	0.000	0.000
118	A	206	THR	0	0.059	0.018	99.159	0.000	0.000	0.000	0.000	0.000	0.000
119	A	207	ARG	1	0.835	0.907	93.233	0.006	0.006	0.000	0.000	0.000	0.000
120	A	208	PHE	0	0.000	0.006	91.616	0.000	0.000	0.000	0.000	0.000	0.000
121	A	209	THR	0	-0.061	-0.036	88.921	0.000	0.000	0.000	0.000	0.000	0.000
122	A	210	LEU	0	-0.013	0.009	84.865	0.000	0.000	0.000	0.000	0.000	0.000
123	A	211	LYS	1	0.896	0.947	82.332	0.006	0.006	0.000	0.000	0.000	0.000
124	A	212	ALA	0	0.030	0.015	77.895	0.000	0.000	0.000	0.000	0.000	0.000
125	A	213	PRO	0	-0.016	-0.015	76.355	0.000	0.000	0.000	0.000	0.000	0.000
126	A	214	ILE	0	-0.023	-0.006	71.190	0.000	0.000	0.000	0.000	0.000	0.000
127	A	215	ASP	-1	-0.828	-0.916	71.190	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	216	GLY	0	-0.021	-0.006	70.076	0.000	0.000	0.000	0.000	0.000	0.000
129	A	217	VAL	0	-0.016	-0.011	68.317	0.000	0.000	0.000	0.000	0.000	0.000
130	A	218	ILE	0	-0.022	-0.003	71.451	0.000	0.000	0.000	0.000	0.000	0.000
131	A	219	THR	0	-0.036	-0.028	70.420	0.000	0.000	0.000	0.000	0.000	0.000
132	A	220	ALA	0	0.022	0.002	73.839	0.000	0.000	0.000	0.000	0.000	0.000
133	A	221	PHE	0	0.010	-0.025	77.205	0.000	0.000	0.000	0.000	0.000	0.000
134	A	222	ASP	-1	-0.777	-0.851	80.419	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	223	LEU	0	-0.036	-0.014	82.569	0.000	0.000	0.000	0.000	0.000	0.000
136	A	224	ARG	1	0.885	0.890	84.882	0.009	0.009	0.000	0.000	0.000	0.000
137	A	225	ALA	0	-0.011	-0.023	88.563	0.000	0.000	0.000	0.000	0.000	0.000
138	A	226	GLY	0	0.022	0.015	92.215	0.000	0.000	0.000	0.000	0.000	0.000
139	A	227	MET	0	-0.039	0.004	88.572	0.000	0.000	0.000	0.000	0.000	0.000
140	A	228	ASN	0	-0.016	-0.015	92.537	0.000	0.000	0.000	0.000	0.000	0.000
141	A	229	ILE	0	-0.040	-0.017	88.057	0.000	0.000	0.000	0.000	0.000	0.000
142	A	230	ALA	0	0.004	-0.005	89.688	0.000	0.000	0.000	0.000	0.000	0.000
143	A	231	LYS	1	0.964	0.978	85.313	0.009	0.009	0.000	0.000	0.000	0.000
144	A	232	ASP	-1	-0.761	-0.862	84.587	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	233	ASN	0	-0.018	-0.005	84.228	0.000	0.000	0.000	0.000	0.000	0.000
146	A	234	VAL	0	-0.013	-0.005	78.999	0.000	0.000	0.000	0.000	0.000	0.000
147	A	235	VAL	0	-0.016	-0.013	82.368	0.000	0.000	0.000	0.000	0.000	0.000
148	A	236	ALA	0	0.015	0.010	79.336	0.000	0.000	0.000	0.000	0.000	0.000
149	A	237	LYS	1	0.819	0.928	70.685	0.012	0.012	0.000	0.000	0.000	0.000
150	A	238	ILE	0	0.003	0.015	72.097	0.000	0.000	0.000	0.000	0.000	0.000
151	A	239	GLN	0	0.034	0.027	66.785	0.000	0.000	0.000	0.000	0.000	0.000
152	A	240	GLY	0	0.045	0.016	67.387	0.001	0.001	0.000	0.000	0.000	0.000
153	A	241	MET	0	-0.045	-0.048	63.217	0.000	0.000	0.000	0.000	0.000	0.000
154	A	242	ASP	-1	-0.763	-0.839	61.439	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	243	PRO	0	-0.034	0.011	59.309	0.000	0.000	0.000	0.000	0.000	0.000
156	A	244	VAL	0	-0.003	-0.006	57.534	0.000	0.000	0.000	0.000	0.000	0.000
157	A	245	TRP	0	-0.110	-0.073	57.047	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	246	VAL	0	0.015	0.002	52.191	0.000	0.000	0.000	0.000	0.000	0.000
159	A	247	THR	0	-0.022	-0.010	53.889	0.000	0.000	0.000	0.000	0.000	0.000
160	A	248	ALA	0	0.018	0.018	49.716	0.000	0.000	0.000	0.000	0.000	0.000
161	A	249	ALA	0	0.013	0.015	51.421	0.000	0.000	0.000	0.000	0.000	0.000
162	A	250	ILE	0	0.004	-0.001	46.105	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	251	PRO	0	0.022	0.004	45.471	0.001	0.001	0.000	0.000	0.000	0.000
164	A	252	GLU	-1	-0.776	-0.886	47.222	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	253	SER	0	-0.035	-0.027	44.182	0.000	0.000	0.000	0.000	0.000	0.000
166	A	254	ILE	0	-0.004	-0.009	41.758	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	255	ALA	0	0.002	0.008	44.045	0.000	0.000	0.000	0.000	0.000	0.000
168	A	256	TRP	0	0.002	0.010	41.040	0.001	0.001	0.000	0.000	0.000	0.000
169	A	257	LEU	0	-0.019	-0.014	39.211	0.000	0.000	0.000	0.000	0.000	0.000
170	A	258	VAL	0	-0.001	0.015	42.201	0.000	0.000	0.000	0.000	0.000	0.000
171	A	259	LYS	1	0.841	0.923	42.398	0.039	0.039	0.000	0.000	0.000	0.000
172	A	260	ASP	-1	-0.814	-0.894	42.867	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	261	ALA	0	0.022	0.008	43.783	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	262	SER	0	-0.037	-0.031	40.886	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	263	GLN	0	-0.068	-0.040	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	264	PHE	0	0.018	0.003	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	265	THR	0	-0.021	-0.015	41.967	0.001	0.001	0.000	0.000	0.000	0.000
178	A	266	LEU	0	-0.011	0.003	44.008	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	267	THR	0	-0.011	-0.003	45.178	0.001	0.001	0.000	0.000	0.000	0.000
180	A	268	VAL	0	0.058	0.016	47.895	0.000	0.000	0.000	0.000	0.000	0.000
181	A	269	PRO	0	-0.007	-0.002	49.743	0.000	0.000	0.000	0.000	0.000	0.000
182	A	270	ALA	0	-0.008	0.005	50.962	0.001	0.001	0.000	0.000	0.000	0.000
183	A	271	ARG	1	0.803	0.880	53.838	0.014	0.014	0.000	0.000	0.000	0.000
184	A	272	PRO	0	0.021	0.016	48.950	0.000	0.000	0.000	0.000	0.000	0.000
185	A	273	ASP	-1	-0.808	-0.900	50.875	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	274	LYS	1	0.931	0.977	48.396	0.012	0.012	0.000	0.000	0.000	0.000
187	A	275	THR	0	-0.053	-0.040	46.131	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	276	LEU	0	0.039	0.036	48.703	0.001	0.001	0.000	0.000	0.000	0.000
189	A	277	THR	0	0.002	0.005	49.077	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	278	ILE	0	-0.018	-0.004	47.292	0.001	0.001	0.000	0.000	0.000	0.000
191	A	279	ARG	1	0.734	0.841	50.728	0.015	0.015	0.000	0.000	0.000	0.000
192	A	280	LYS	1	0.882	0.948	53.075	0.021	0.021	0.000	0.000	0.000	0.000
193	A	281	TRP	0	0.013	0.016	48.796	0.000	0.000	0.000	0.000	0.000	0.000
194	A	282	THR	0	-0.001	-0.015	52.600	0.000	0.000	0.000	0.000	0.000	0.000
195	A	283	LEU	0	0.042	0.022	49.251	0.000	0.000	0.000	0.000	0.000	0.000
196	A	284	LEU	0	-0.002	0.005	53.247	0.000	0.000	0.000	0.000	0.000	0.000
197	A	285	PRO	0	0.006	-0.014	55.684	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	286	GLY	0	-0.009	0.006	56.737	0.000	0.000	0.000	0.000	0.000	0.000
199	A	287	VAL	0	-0.024	-0.021	54.123	0.000	0.000	0.000	0.000	0.000	0.000
200	A	288	ASP	-1	-0.811	-0.874	55.261	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	289	ALA	0	-0.018	-0.016	56.133	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	290	ALA	0	-0.015	0.012	57.962	0.000	0.000	0.000	0.000	0.000	0.000
203	A	291	THR	0	-0.031	-0.024	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	292	ARG	1	0.869	0.918	50.720	0.031	0.031	0.000	0.000	0.000	0.000
205	A	293	THR	0	-0.056	-0.035	49.908	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	294	LEU	0	0.013	0.019	50.928	0.001	0.001	0.000	0.000	0.000	0.000
207	A	295	GLN	0	0.007	-0.015	52.141	0.000	0.000	0.000	0.000	0.000	0.000
208	A	296	LEU	0	-0.021	-0.006	47.987	0.001	0.001	0.000	0.000	0.000	0.000
209	A	297	ARG	1	0.879	0.933	52.237	0.019	0.019	0.000	0.000	0.000	0.000
210	A	298	LEU	0	0.010	-0.005	49.191	0.000	0.000	0.000	0.000	0.000	0.000
211	A	299	GLU	-1	-0.844	-0.905	53.102	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	300	VAL	0	-0.008	-0.013	52.145	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	301	ASP	-1	-0.845	-0.934	54.131	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	302	ASN	0	-0.059	-0.049	55.718	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	303	ALA	0	0.066	0.041	58.497	0.000	0.000	0.000	0.000	0.000	0.000
216	A	304	ASP	-1	-0.856	-0.910	58.040	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	305	GLU	-1	-0.821	-0.906	60.052	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	306	ALA	0	-0.040	-0.002	56.641	0.000	0.000	0.000	0.000	0.000	0.000
219	A	307	LEU	0	0.002	0.004	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	308	LYS	1	0.863	0.891	59.129	0.014	0.014	0.000	0.000	0.000	0.000
221	A	309	PRO	0	0.013	-0.007	60.293	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	310	GLY	0	-0.012	0.007	60.743	0.000	0.000	0.000	0.000	0.000	0.000
223	A	311	MET	0	-0.038	0.008	56.694	0.000	0.000	0.000	0.000	0.000	0.000
224	A	312	ASN	0	-0.008	-0.003	53.274	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	313	ALA	0	0.020	0.004	51.422	0.001	0.001	0.000	0.000	0.000	0.000
226	A	314	TRP	0	-0.024	-0.007	46.260	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	315	LEU	0	0.015	0.009	45.719	0.001	0.001	0.000	0.000	0.000	0.000
228	A	316	GLN	0	-0.051	-0.033	38.948	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	317	LEU	0	-0.025	-0.022	41.311	0.002	0.002	0.000	0.000	0.000	0.000
230	A	318	ASN	0	0.007	0.010	36.687	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	319	THR	0	0.062	0.037	37.796	0.001	0.001	0.000	0.000	0.000	0.000
232	A	320	ALA	0	0.010	0.004	34.658	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	321	SER	0	-0.027	-0.015	31.625	0.000	0.000	0.000	0.000	0.000	0.000
234	A	322	GLU	-1	-0.911	-0.953	32.555	-0.066	-0.066	0.000	0.000	0.000	0.000
235	A	323	PRO	0	-0.036	-0.023	30.438	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	324	MET	0	0.000	0.016	26.545	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	325	LEU	0	0.002	-0.004	21.735	0.004	0.004	0.000	0.000	0.000	0.000
238	A	326	LEU	0	0.011	0.004	22.685	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	327	ILE	0	0.003	-0.003	16.631	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	328	PRO	0	0.028	-0.001	17.381	0.010	0.010	0.000	0.000	0.000	0.000
241	A	329	SER	0	0.016	-0.018	17.934	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	330	GLN	0	-0.059	-0.027	16.471	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	331	ALA	0	-0.044	-0.012	13.514	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	332	LEU	0	-0.048	-0.016	13.229	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	333	ILE	0	-0.032	-0.012	10.730	0.010	0.010	0.000	0.000	0.000	0.000
246	A	334	ASP	-1	-0.891	-0.957	13.937	-0.316	-0.316	0.000	0.000	0.000	0.000
247	A	335	THR	0	-0.056	-0.038	16.543	0.018	0.018	0.000	0.000	0.000	0.000
248	A	336	GLY	0	0.031	0.024	19.222	0.022	0.022	0.000	0.000	0.000	0.000
249	A	337	SER	0	-0.032	-0.031	19.722	0.024	0.024	0.000	0.000	0.000	0.000
250	A	338	GLU	-1	-0.881	-0.899	15.159	-0.290	-0.290	0.000	0.000	0.000	0.000
251	A	339	GLN	0	0.085	0.034	16.730	0.023	0.023	0.000	0.000	0.000	0.000
252	A	340	ARG	1	0.913	0.961	10.857	0.528	0.528	0.000	0.000	0.000	0.000
253	A	341	VAL	0	0.078	0.051	11.795	0.009	0.009	0.000	0.000	0.000	0.000
254	A	342	ILE	0	-0.038	-0.021	5.381	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	343	THR	0	0.018	-0.002	8.527	0.089	0.089	0.000	0.000	0.000	0.000
256	A	344	VAL	0	-0.019	-0.021	7.691	-0.191	-0.191	0.000	0.000	0.000	0.000
257	A	345	ASP	-1	-0.810	-0.882	8.259	-0.125	-0.125	0.000	0.000	0.000	0.000
258	A	346	ALA	0	-0.001	-0.001	10.178	0.081	0.081	0.000	0.000	0.000	0.000
259	A	347	ASP	-1	-0.902	-0.952	8.973	0.218	0.218	0.000	0.000	0.000	0.000
260	A	348	GLY	0	-0.064	-0.037	7.362	0.164	0.164	0.000	0.000	0.000	0.000
261	A	349	ARG	1	0.824	0.914	3.924	-0.753	-0.601	0.000	-0.018	-0.133	0.000
262	A	350	PHE	0	0.011	-0.014	2.252	-1.939	-0.887	1.819	-0.817	-2.054	-0.004
263	A	351	VAL	0	0.013	0.010	4.593	0.096	0.198	-0.001	-0.010	-0.091	0.000
264	A	352	PRO	0	-0.033	-0.011	5.891	0.032	0.032	0.000	0.000	0.000	0.000
265	A	353	LYS	1	0.866	0.946	8.700	0.350	0.350	0.000	0.000	0.000	0.000
266	A	354	ARG	1	0.871	0.921	12.347	0.255	0.255	0.000	0.000	0.000	0.000
267	A	355	VAL	0	-0.022	-0.020	15.288	0.023	0.023	0.000	0.000	0.000	0.000
268	A	356	ALA	0	0.017	0.019	18.109	0.001	0.001	0.000	0.000	0.000	0.000
269	A	357	VAL	0	0.041	0.017	20.381	0.010	0.010	0.000	0.000	0.000	0.000
270	A	358	PHE	0	-0.041	-0.025	22.728	0.008	0.008	0.000	0.000	0.000	0.000
271	A	359	GLN	0	0.005	-0.017	25.956	0.007	0.007	0.000	0.000	0.000	0.000
272	A	360	ALA	0	0.020	0.007	24.518	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	361	SER	0	-0.001	-0.016	26.372	0.005	0.005	0.000	0.000	0.000	0.000
274	A	362	GLN	0	0.063	0.032	27.331	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	363	GLY	0	-0.008	-0.003	25.143	0.004	0.004	0.000	0.000	0.000	0.000
276	A	364	VAL	0	-0.084	-0.011	22.540	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	365	THR	0	0.024	0.004	20.505	0.002	0.002	0.000	0.000	0.000	0.000
278	A	366	ALA	0	0.067	0.042	22.533	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	367	LEU	0	-0.010	-0.009	18.012	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	368	ARG	1	0.877	0.950	22.740	0.128	0.128	0.000	0.000	0.000	0.000
281	A	369	SER	0	-0.020	-0.025	22.280	0.012	0.012	0.000	0.000	0.000	0.000
282	A	370	GLY	0	0.039	0.017	18.268	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	371	LEU	0	-0.049	-0.018	14.316	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	372	ALA	0	0.011	0.009	17.966	0.020	0.020	0.000	0.000	0.000	0.000
285	A	373	GLU	-1	-0.816	-0.912	19.304	-0.096	-0.096	0.000	0.000	0.000	0.000
286	A	374	GLY	0	-0.017	-0.002	20.054	0.009	0.009	0.000	0.000	0.000	0.000
287	A	375	GLU	-1	-0.810	-0.891	14.440	-0.217	-0.217	0.000	0.000	0.000	0.000
288	A	376	LYS	1	0.882	0.923	12.769	0.185	0.185	0.000	0.000	0.000	0.000
289	A	377	VAL	0	0.034	0.022	11.409	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	378	VAL	0	0.026	0.028	8.154	0.065	0.065	0.000	0.000	0.000	0.000
291	A	379	SER	0	-0.016	-0.036	10.789	0.029	0.029	0.000	0.000	0.000	0.000
292	A	380	SER	0	-0.006	-0.009	12.161	0.057	0.057	0.000	0.000	0.000	0.000
293	A	381	GLY	0	0.057	0.042	10.364	-0.040	-0.040	0.000	0.000	0.000	0.000
294	A	382	LEU	0	-0.012	-0.001	7.442	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	383	PHE	0	0.008	-0.003	2.560	-3.535	-0.951	3.012	-1.960	-3.636	-0.015
296	A	384	LEU	0	0.027	0.032	2.855	-2.211	-1.113	0.808	-0.678	-1.228	0.010
297	A	385	ILE	0	0.028	0.008	2.307	-3.574	-2.508	2.168	-1.239	-1.996	-0.016

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