FMO DATABASE

FMODB ID: LN1Y9

Calculation Name: 2ZBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q2PHB2

Base Structure: X-ray

Registration Date: 2023-09-24

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2848326.573381
FMO2-HF: Nuclear repulsion	2752852.3239
FMO2-HF: Total energy	-95474.249481
FMO2-MP2: Total energy	-95755.851303

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:62:THR)

Summations of interaction energy for fragment #1(A:62: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.
-29.367	-20.795	8.092	-7.43	-9.233	-0.019

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	64	ALA	0	0.046	0.042	3.122	-3.128	-0.163	0.116	-1.388	-1.692	0.003
4	A	65	GLN	0	-0.005	-0.010	1.977	-23.434	-18.608	7.966	-5.795	-6.997	-0.023
5	A	66	ARG	1	0.937	0.970	3.677	-2.234	-1.453	0.010	-0.247	-0.544	0.001
6	A	67	ASN	0	-0.007	-0.004	5.541	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	68	ALA	0	0.027	0.021	7.291	-0.178	-0.178	0.000	0.000	0.000	0.000
8	A	69	ASN	0	0.034	-0.007	6.328	-0.241	-0.241	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.893	-0.934	9.178	0.387	0.387	0.000	0.000	0.000	0.000
10	A	71	GLY	0	-0.034	-0.028	11.597	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	72	ILE	0	-0.033	-0.016	10.554	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	73	SER	0	0.024	0.017	12.817	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	74	LEU	0	-0.047	0.012	15.324	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	75	ALA	0	0.012	-0.011	17.036	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	76	GLN	0	0.009	0.003	15.868	0.012	0.012	0.000	0.000	0.000	0.000
16	A	77	THR	0	-0.055	-0.032	18.905	0.000	0.000	0.000	0.000	0.000	0.000
17	A	78	ALA	0	-0.014	-0.011	21.229	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	79	GLU	-1	-0.863	-0.918	22.519	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	80	GLY	0	0.064	0.025	23.514	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	81	ALA	0	0.014	0.016	25.273	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	82	LEU	0	0.000	-0.017	26.333	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	83	GLY	0	0.001	0.011	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	84	GLU	-1	-0.856	-0.930	29.606	0.021	0.021	0.000	0.000	0.000	0.000
24	A	85	ILE	0	-0.018	-0.007	31.161	0.000	0.000	0.000	0.000	0.000	0.000
25	A	86	SER	0	0.020	0.001	32.647	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	87	ASN	0	-0.043	-0.024	32.575	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	88	ASN	0	0.013	0.000	35.766	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	89	LEU	0	-0.002	0.008	35.997	0.001	0.001	0.000	0.000	0.000	0.000
29	A	90	GLN	0	-0.020	-0.017	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	91	ARG	1	0.920	0.958	36.372	0.001	0.001	0.000	0.000	0.000	0.000
31	A	92	ILE	0	0.034	0.019	41.158	0.000	0.000	0.000	0.000	0.000	0.000
32	A	93	ARG	1	0.802	0.860	42.572	0.007	0.007	0.000	0.000	0.000	0.000
33	A	94	GLU	-1	-0.925	-0.958	44.385	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	95	LEU	0	0.023	0.017	45.471	0.000	0.000	0.000	0.000	0.000	0.000
35	A	96	ALA	0	-0.025	-0.013	47.504	0.001	0.001	0.000	0.000	0.000	0.000
36	A	97	VAL	0	-0.002	0.001	48.317	0.000	0.000	0.000	0.000	0.000	0.000
37	A	98	GLN	0	0.012	0.011	50.454	0.000	0.000	0.000	0.000	0.000	0.000
38	A	99	ALA	0	-0.004	-0.003	51.951	0.000	0.000	0.000	0.000	0.000	0.000
39	A	100	SER	0	-0.091	-0.040	52.592	0.001	0.001	0.000	0.000	0.000	0.000
40	A	101	ASN	0	0.031	0.036	54.997	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.002	-0.020	57.392	0.001	0.001	0.000	0.000	0.000	0.000
42	A	103	THR	0	-0.089	-0.059	60.604	0.001	0.001	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.065	-0.007	55.827	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	THR	0	0.008	0.000	60.172	0.000	0.000	0.000	0.000	0.000	0.000
45	A	106	GLN	0	-0.013	-0.010	58.091	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	107	THR	0	-0.005	-0.016	58.905	0.001	0.001	0.000	0.000	0.000	0.000
47	A	108	ASP	-1	-0.800	-0.885	57.489	0.003	0.003	0.000	0.000	0.000	0.000
48	A	109	ARG	1	0.839	0.920	55.102	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	110	ASP	-1	-0.875	-0.939	54.063	0.010	0.010	0.000	0.000	0.000	0.000
50	A	111	ALA	0	-0.029	-0.004	53.681	0.001	0.001	0.000	0.000	0.000	0.000
51	A	112	LEU	0	0.067	0.031	50.881	0.000	0.000	0.000	0.000	0.000	0.000
52	A	113	GLN	0	0.040	0.017	48.730	0.000	0.000	0.000	0.000	0.000	0.000
53	A	114	ALA	0	-0.019	-0.010	49.056	0.001	0.001	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.896	-0.948	46.671	0.005	0.005	0.000	0.000	0.000	0.000
55	A	116	VAL	0	-0.021	-0.020	45.177	0.001	0.001	0.000	0.000	0.000	0.000
56	A	117	THR	0	-0.046	-0.014	44.425	0.002	0.002	0.000	0.000	0.000	0.000
57	A	118	GLN	0	-0.010	-0.007	42.338	0.002	0.002	0.000	0.000	0.000	0.000
58	A	119	LEU	0	0.027	0.022	40.424	0.001	0.001	0.000	0.000	0.000	0.000
59	A	120	GLN	0	-0.012	-0.022	39.613	0.002	0.002	0.000	0.000	0.000	0.000
60	A	121	SER	0	-0.029	-0.005	39.676	0.004	0.004	0.000	0.000	0.000	0.000
61	A	122	GLU	-1	-0.883	-0.946	36.861	0.018	0.018	0.000	0.000	0.000	0.000
62	A	123	ILE	0	-0.020	-0.013	35.355	0.002	0.002	0.000	0.000	0.000	0.000
63	A	124	GLN	0	0.003	-0.004	34.771	0.000	0.000	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.917	0.962	30.775	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	126	VAL	0	-0.023	0.001	29.749	0.006	0.006	0.000	0.000	0.000	0.000
66	A	127	ALA	0	0.004	0.018	30.218	0.005	0.005	0.000	0.000	0.000	0.000
67	A	128	GLU	-1	-0.903	-0.938	30.909	0.053	0.053	0.000	0.000	0.000	0.000
68	A	129	GLN	0	-0.032	-0.021	29.951	0.007	0.007	0.000	0.000	0.000	0.000
69	A	130	THR	0	-0.016	-0.022	24.948	0.006	0.006	0.000	0.000	0.000	0.000
70	A	131	SER	0	-0.029	-0.027	23.970	0.007	0.007	0.000	0.000	0.000	0.000
71	A	132	PHE	0	-0.002	-0.002	14.430	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	133	ASN	0	-0.039	-0.023	16.812	0.003	0.003	0.000	0.000	0.000	0.000
73	A	134	GLY	0	0.022	0.010	19.583	0.011	0.011	0.000	0.000	0.000	0.000
74	A	135	GLN	0	-0.009	0.007	21.276	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	136	LYS	1	0.885	0.931	23.288	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	137	LEU	0	-0.046	-0.023	21.285	0.004	0.004	0.000	0.000	0.000	0.000
77	A	138	LEU	0	0.003	-0.004	25.168	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.742	-0.831	28.543	0.074	0.074	0.000	0.000	0.000	0.000
79	A	140	GLY	0	0.008	-0.005	30.021	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	141	SER	0	-0.102	-0.063	28.590	0.005	0.005	0.000	0.000	0.000	0.000
81	A	142	PHE	0	0.022	0.021	19.955	0.012	0.012	0.000	0.000	0.000	0.000
82	A	143	ASN	0	-0.005	-0.027	25.276	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	144	GLY	0	0.030	0.028	21.721	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	145	VAL	0	-0.057	-0.027	16.702	0.009	0.009	0.000	0.000	0.000	0.000
85	A	146	GLN	0	0.025	0.008	15.774	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	147	PHE	0	0.021	0.020	10.633	0.012	0.012	0.000	0.000	0.000	0.000
87	A	148	GLN	0	-0.043	-0.040	8.955	-0.140	-0.140	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.020	-0.017	7.215	0.272	0.272	0.000	0.000	0.000	0.000
89	A	150	GLY	0	0.004	-0.006	6.842	0.492	0.492	0.000	0.000	0.000	0.000
90	A	151	ALA	0	-0.012	-0.002	8.590	0.177	0.177	0.000	0.000	0.000	0.000
91	A	152	ASN	0	-0.071	-0.042	9.561	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	153	ALA	0	0.033	0.009	12.385	0.068	0.068	0.000	0.000	0.000	0.000
93	A	154	GLY	0	0.001	0.001	14.143	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	155	GLU	-1	-0.839	-0.883	11.975	0.340	0.340	0.000	0.000	0.000	0.000
95	A	156	THR	0	-0.021	-0.010	11.542	0.124	0.124	0.000	0.000	0.000	0.000
96	A	157	ILE	0	0.004	0.015	10.779	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	158	GLY	0	0.040	0.005	13.858	0.050	0.050	0.000	0.000	0.000	0.000
98	A	159	VAL	0	-0.039	-0.013	16.232	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	160	SER	0	0.026	0.008	18.496	0.018	0.018	0.000	0.000	0.000	0.000
100	A	161	LYS	1	0.911	0.954	22.166	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.011	0.017	22.362	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	163	MET	0	-0.018	-0.001	26.598	0.003	0.003	0.000	0.000	0.000	0.000
103	A	164	ASN	0	0.017	-0.003	30.101	0.004	0.004	0.000	0.000	0.000	0.000
104	A	165	ALA	0	-0.004	-0.009	31.268	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	166	GLN	0	0.026	0.014	33.194	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	167	THR	0	0.017	-0.001	35.813	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	168	ALA	0	-0.023	-0.002	39.207	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	169	SER	0	-0.023	-0.009	36.522	0.001	0.001	0.000	0.000	0.000	0.000
109	A	170	LEU	0	-0.040	-0.020	34.745	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	171	GLY	0	0.052	0.030	38.140	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	172	GLY	0	0.011	0.016	39.746	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	173	SER	0	-0.049	-0.039	40.976	0.001	0.001	0.000	0.000	0.000	0.000
113	A	174	LEU	0	0.010	0.016	44.609	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	175	THR	0	-0.033	-0.029	48.049	0.001	0.001	0.000	0.000	0.000	0.000
115	A	176	ARG	1	0.868	0.944	50.591	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	177	THR	0	-0.009	0.007	54.478	0.001	0.001	0.000	0.000	0.000	0.000
117	A	178	THR	0	-0.017	-0.029	55.133	0.000	0.000	0.000	0.000	0.000	0.000
118	A	179	SER	0	0.004	-0.007	58.376	0.001	0.001	0.000	0.000	0.000	0.000
119	A	180	THR	0	-0.060	-0.022	58.065	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	181	ILE	0	0.057	0.062	61.454	0.000	0.000	0.000	0.000	0.000	0.000
121	A	182	ASP	-1	-0.808	-0.894	62.688	0.017	0.017	0.000	0.000	0.000	0.000
122	A	183	ALA	0	-0.013	-0.026	64.475	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	184	THR	0	-0.050	-0.036	66.278	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	185	ASP	-1	-0.862	-0.928	67.842	0.013	0.013	0.000	0.000	0.000	0.000
125	A	186	LEU	0	-0.074	-0.011	67.936	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	187	THR	0	-0.069	-0.062	71.674	0.000	0.000	0.000	0.000	0.000	0.000
127	A	188	LYS	1	0.854	0.923	74.778	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	189	TYR	0	-0.010	-0.002	72.868	0.000	0.000	0.000	0.000	0.000	0.000
129	A	190	ASP	-1	-0.871	-0.928	74.610	0.008	0.008	0.000	0.000	0.000	0.000
130	A	191	THR	0	-0.053	-0.017	77.916	0.000	0.000	0.000	0.000	0.000	0.000
131	A	192	ALA	0	-0.037	-0.053	77.800	0.000	0.000	0.000	0.000	0.000	0.000
132	A	193	MET	0	-0.014	0.029	72.703	0.000	0.000	0.000	0.000	0.000	0.000
133	A	194	ALA	0	-0.017	-0.012	77.628	0.000	0.000	0.000	0.000	0.000	0.000
134	A	195	ALA	0	-0.008	-0.023	77.046	0.000	0.000	0.000	0.000	0.000	0.000
135	A	196	GLY	0	0.001	0.007	76.724	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.839	-0.917	76.919	0.005	0.005	0.000	0.000	0.000	0.000
137	A	198	LEU	0	-0.024	-0.009	69.525	0.000	0.000	0.000	0.000	0.000	0.000
138	A	199	THR	0	-0.041	-0.019	72.154	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	200	ILE	0	0.061	0.016	65.621	0.001	0.001	0.000	0.000	0.000	0.000
140	A	201	ASN	0	-0.015	-0.015	64.368	0.000	0.000	0.000	0.000	0.000	0.000
141	A	202	GLY	0	-0.002	0.001	68.719	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	203	VAL	0	-0.037	-0.024	68.606	0.000	0.000	0.000	0.000	0.000	0.000
143	A	204	ASP	-1	-0.810	-0.910	71.005	0.004	0.004	0.000	0.000	0.000	0.000
144	A	205	VAL	0	-0.026	-0.008	68.967	0.000	0.000	0.000	0.000	0.000	0.000
145	A	206	GLY	0	-0.018	-0.001	71.287	0.000	0.000	0.000	0.000	0.000	0.000
146	A	207	LYS	1	0.769	0.853	74.417	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	208	ILE	0	-0.012	-0.012	70.848	0.000	0.000	0.000	0.000	0.000	0.000
148	A	209	ASP	-1	-0.823	-0.881	74.663	0.005	0.005	0.000	0.000	0.000	0.000
149	A	210	ALA	0	-0.011	-0.013	74.975	0.000	0.000	0.000	0.000	0.000	0.000
150	A	211	ALA	0	-0.011	0.009	72.709	0.000	0.000	0.000	0.000	0.000	0.000
151	A	212	SER	0	-0.060	-0.045	73.301	0.000	0.000	0.000	0.000	0.000	0.000
152	A	213	THR	0	0.000	-0.004	70.127	0.001	0.001	0.000	0.000	0.000	0.000
153	A	214	ALA	0	0.078	0.031	69.593	0.000	0.000	0.000	0.000	0.000	0.000
154	A	215	GLN	0	0.033	0.005	65.300	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	216	GLU	-1	-0.836	-0.892	66.646	0.008	0.008	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.865	0.937	68.688	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	218	ALA	0	0.042	0.017	64.872	0.000	0.000	0.000	0.000	0.000	0.000
158	A	219	ALA	0	-0.031	-0.011	64.314	0.000	0.000	0.000	0.000	0.000	0.000
159	A	220	GLN	0	0.021	-0.004	65.354	0.000	0.000	0.000	0.000	0.000	0.000
160	A	221	LEU	0	0.000	0.014	67.203	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	222	THR	0	-0.029	-0.029	60.887	0.000	0.000	0.000	0.000	0.000	0.000
162	A	223	GLU	-1	-0.849	-0.926	63.592	0.004	0.004	0.000	0.000	0.000	0.000
163	A	224	ALA	0	-0.029	-0.009	65.014	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	225	ILE	0	-0.012	-0.009	63.450	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	226	ASN	0	-0.025	-0.043	59.657	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	227	ARG	1	0.869	0.928	62.619	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	228	VAL	0	0.045	0.031	65.190	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	229	SER	0	-0.025	0.000	60.080	0.000	0.000	0.000	0.000	0.000	0.000
169	A	230	SER	0	-0.036	-0.037	60.348	0.000	0.000	0.000	0.000	0.000	0.000
170	A	231	GLN	0	-0.034	-0.012	61.301	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	232	THR	0	0.000	0.002	64.182	0.000	0.000	0.000	0.000	0.000	0.000
172	A	233	ASN	0	-0.020	-0.005	59.699	0.000	0.000	0.000	0.000	0.000	0.000
173	A	234	VAL	0	0.024	0.021	60.007	0.001	0.001	0.000	0.000	0.000	0.000
174	A	235	GLY	0	-0.021	0.014	58.629	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	236	ALA	0	0.010	-0.006	59.341	0.001	0.001	0.000	0.000	0.000	0.000
176	A	237	SER	0	0.030	0.002	55.596	0.000	0.000	0.000	0.000	0.000	0.000
177	A	238	TYR	0	-0.046	-0.006	57.818	0.001	0.001	0.000	0.000	0.000	0.000
178	A	239	ASP	-1	-0.759	-0.844	55.253	0.018	0.018	0.000	0.000	0.000	0.000
179	A	240	LYS	1	0.856	0.915	57.117	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	241	THR	0	-0.048	-0.020	53.567	0.000	0.000	0.000	0.000	0.000	0.000
181	A	242	THR	0	-0.055	-0.066	55.446	0.000	0.000	0.000	0.000	0.000	0.000
182	A	243	GLY	0	-0.017	0.012	58.149	0.000	0.000	0.000	0.000	0.000	0.000
183	A	244	GLN	0	-0.029	-0.016	58.766	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	245	VAL	0	-0.006	-0.002	59.650	0.000	0.000	0.000	0.000	0.000	0.000
185	A	246	THR	0	-0.024	-0.020	56.535	0.000	0.000	0.000	0.000	0.000	0.000
186	A	247	LEU	0	-0.019	0.003	59.012	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	248	THR	0	0.000	-0.008	54.944	0.001	0.001	0.000	0.000	0.000	0.000
188	A	249	SER	0	-0.001	-0.013	57.652	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	250	ASN	0	-0.004	-0.002	56.267	0.001	0.001	0.000	0.000	0.000	0.000
190	A	251	ALA	0	-0.026	-0.014	57.398	0.000	0.000	0.000	0.000	0.000	0.000
191	A	252	ALA	0	0.018	0.014	60.681	0.000	0.000	0.000	0.000	0.000	0.000
192	A	253	ILE	0	-0.002	0.003	61.372	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	254	ALA	0	0.003	-0.001	65.133	0.000	0.000	0.000	0.000	0.000	0.000
194	A	255	VAL	0	-0.007	0.005	68.232	0.000	0.000	0.000	0.000	0.000	0.000
195	A	256	ALA	0	-0.015	-0.021	70.634	0.000	0.000	0.000	0.000	0.000	0.000
196	A	257	GLY	0	0.037	0.029	74.219	0.000	0.000	0.000	0.000	0.000	0.000
197	A	258	ALA	0	-0.029	-0.023	76.892	0.000	0.000	0.000	0.000	0.000	0.000
198	A	259	ALA	0	0.006	0.010	76.660	0.000	0.000	0.000	0.000	0.000	0.000
199	A	260	ASN	0	-0.033	-0.017	76.505	0.000	0.000	0.000	0.000	0.000	0.000
200	A	261	ASP	-1	-0.730	-0.862	76.106	0.009	0.009	0.000	0.000	0.000	0.000
201	A	262	ALA	0	0.010	0.016	71.201	0.000	0.000	0.000	0.000	0.000	0.000
202	A	263	THR	0	-0.004	0.010	71.966	0.000	0.000	0.000	0.000	0.000	0.000
203	A	264	VAL	0	-0.031	-0.011	74.268	0.000	0.000	0.000	0.000	0.000	0.000
204	A	265	ALA	0	0.043	-0.006	72.478	0.000	0.000	0.000	0.000	0.000	0.000
205	A	266	GLY	0	0.016	0.001	68.822	0.000	0.000	0.000	0.000	0.000	0.000
206	A	267	TRP	0	-0.016	-0.027	63.630	0.000	0.000	0.000	0.000	0.000	0.000
207	A	268	ALA	0	-0.018	-0.001	70.004	0.000	0.000	0.000	0.000	0.000	0.000
208	A	269	ASN	0	-0.026	-0.027	71.966	0.000	0.000	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.010	-0.004	68.725	0.000	0.000	0.000	0.000	0.000	0.000
210	A	271	ALA	0	-0.013	0.004	70.263	0.000	0.000	0.000	0.000	0.000	0.000
211	A	272	THR	0	-0.027	-0.019	65.594	0.000	0.000	0.000	0.000	0.000	0.000
212	A	273	THR	0	-0.011	0.010	65.108	0.001	0.001	0.000	0.000	0.000	0.000
213	A	274	GLY	0	0.026	-0.001	62.192	0.000	0.000	0.000	0.000	0.000	0.000
214	A	275	THR	0	-0.027	-0.003	58.297	0.000	0.000	0.000	0.000	0.000	0.000
215	A	276	ALA	0	-0.012	-0.004	56.257	0.000	0.000	0.000	0.000	0.000	0.000
216	A	277	THR	0	-0.027	-0.005	53.588	0.001	0.001	0.000	0.000	0.000	0.000
217	A	278	THR	0	0.032	0.005	47.898	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	279	THR	0	-0.014	0.010	47.306	0.001	0.001	0.000	0.000	0.000	0.000
219	A	280	THR	0	0.002	-0.013	41.230	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	281	GLY	0	0.016	0.029	41.239	0.001	0.001	0.000	0.000	0.000	0.000
221	A	282	ILE	0	-0.009	-0.027	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	283	ASN	0	0.008	-0.006	42.653	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	284	SER	0	0.013	0.018	44.479	0.000	0.000	0.000	0.000	0.000	0.000
224	A	285	LEU	0	-0.062	-0.022	46.294	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	286	THR	0	-0.013	-0.002	48.152	0.000	0.000	0.000	0.000	0.000	0.000
226	A	287	VAL	0	0.013	-0.001	49.162	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	288	SER	0	0.025	0.013	51.969	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	289	SER	0	0.021	0.004	55.249	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	290	PHE	0	0.098	0.038	55.368	0.000	0.000	0.000	0.000	0.000	0.000
230	A	291	THR	0	0.004	-0.005	55.237	0.000	0.000	0.000	0.000	0.000	0.000
231	A	292	ASN	0	-0.050	0.000	52.966	0.000	0.000	0.000	0.000	0.000	0.000
232	A	293	ALA	0	0.080	0.048	50.996	0.001	0.001	0.000	0.000	0.000	0.000
233	A	294	GLN	0	0.019	-0.001	50.109	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	295	GLN	0	-0.014	0.007	50.174	0.001	0.001	0.000	0.000	0.000	0.000
235	A	296	THR	0	0.004	-0.011	46.011	0.001	0.001	0.000	0.000	0.000	0.000
236	A	297	ILE	0	-0.011	-0.003	45.677	0.000	0.000	0.000	0.000	0.000	0.000
237	A	298	THR	0	-0.038	-0.010	45.124	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	299	GLN	0	-0.033	-0.023	42.455	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	300	ILE	0	-0.003	-0.009	40.545	0.001	0.001	0.000	0.000	0.000	0.000
240	A	301	ASP	-1	-0.786	-0.859	40.426	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	302	ASN	0	-0.041	-0.016	40.068	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	303	ALA	0	0.050	0.026	37.705	0.000	0.000	0.000	0.000	0.000	0.000
243	A	304	LEU	0	-0.025	-0.010	35.880	0.000	0.000	0.000	0.000	0.000	0.000
244	A	305	LYS	1	0.878	0.941	35.209	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	306	ASP	-1	-0.861	-0.933	34.184	0.009	0.009	0.000	0.000	0.000	0.000
246	A	307	ILE	0	-0.002	-0.010	30.643	0.000	0.000	0.000	0.000	0.000	0.000
247	A	308	ASN	0	-0.038	-0.019	30.248	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	309	THR	0	-0.006	-0.005	29.992	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	310	ALA	0	0.007	0.013	27.884	0.000	0.000	0.000	0.000	0.000	0.000
250	A	311	ARG	1	0.857	0.910	25.824	0.025	0.025	0.000	0.000	0.000	0.000
251	A	312	ALA	0	-0.013	0.008	25.081	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	313	ASP	-1	-0.904	-0.950	24.339	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	314	LEU	0	-0.058	-0.038	21.440	0.001	0.001	0.000	0.000	0.000	0.000
254	A	315	GLY	0	0.025	0.015	20.314	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	316	ALA	0	0.005	0.001	20.007	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	317	VAL	0	-0.034	-0.016	16.685	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	318	GLN	0	0.045	0.019	15.898	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	319	ASN	0	0.007	0.018	14.978	-0.078	-0.078	0.000	0.000	0.000	0.000
259	A	320	ARG	1	0.935	0.980	14.662	-0.114	-0.114	0.000	0.000	0.000	0.000
260	A	321	PHE	0	-0.038	0.000	11.666	0.004	0.004	0.000	0.000	0.000	0.000
261	A	322	THR	0	0.014	-0.009	10.422	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	323	SER	0	-0.067	-0.044	10.724	-0.189	-0.189	0.000	0.000	0.000	0.000
263	A	324	THR	0	-0.078	-0.050	8.398	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	325	VAL	0	-0.042	-0.011	5.713	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	326	ALA	0	-0.014	0.013	6.117	-0.798	-0.798	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:62:THR)