FMO DATABASE

FMODB ID: 9M8Z2

Calculation Name: 2OM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q02246

Base Structure: X-ray

Registration Date: 2023-09-27

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5228145.219332
FMO2-HF: Nuclear repulsion	5083150.083258
FMO2-HF: Total energy	-144995.136074
FMO2-MP2: Total energy	-145415.73267

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-11.3	-5.698	5.666	-5.618	-5.651	-0.023

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.039

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	6	GLY	0	0.048	0.004	3.831	-1.647	1.486	-0.027	-1.733	-1.373	0.004
4	A	7	PRO	0	-0.074	-0.039	6.817	-0.156	-0.156	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.037	0.019	8.916	0.066	0.066	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.050	-0.050	11.498	0.078	0.078	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.969	-1.002	13.218	-0.457	-0.457	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.852	-0.926	16.079	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.009	0.003	19.045	0.011	0.011	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.043	0.050	21.421	0.009	0.009	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.028	-0.024	24.849	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.004	-0.019	27.917	0.006	0.006	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.010	0.022	30.998	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.033	-0.020	33.482	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.055	0.024	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.002	-0.001	37.941	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.973	-0.994	41.590	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.965	-0.984	43.688	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.031	-0.026	39.881	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.043	-0.003	40.966	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.903	-0.961	36.322	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.905	-0.936	38.017	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.061	-0.044	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.006	0.012	31.760	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.011	0.000	25.427	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.019	-0.014	26.170	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.026	-0.010	22.756	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	CYS	0	-0.095	-0.039	18.745	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.919	0.962	14.647	0.231	0.231	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.015	-0.001	12.187	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.944	1.006	8.910	0.756	0.756	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.011	-0.005	6.328	-0.172	-0.172	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.050	0.011	2.129	-0.911	0.171	3.289	-2.294	-2.077	-0.005
34	A	37	PRO	0	0.052	-0.002	2.311	-4.091	-2.765	2.406	-1.578	-2.155	-0.022
35	A	38	PRO	0	0.015	-0.012	5.262	-0.277	-0.282	-0.001	-0.003	0.009	0.000
36	A	39	ALA	0	0.008	0.022	8.539	0.068	0.068	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.063	-0.013	10.344	0.055	0.055	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.054	0.031	13.519	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.900	0.961	16.611	0.051	0.051	0.000	0.000	0.000	0.000
40	A	43	TRP	0	0.052	0.011	19.645	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.936	0.967	22.356	0.088	0.088	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.085	0.036	25.548	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.024	-0.021	29.201	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.023	0.022	28.471	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.062	-0.025	28.418	0.005	0.005	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.912	-0.964	22.398	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.023	-0.004	25.266	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.944	0.982	25.381	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.002	-0.024	22.836	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.964	-0.991	26.453	0.045	0.045	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.048	0.025	27.204	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.004	0.025	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.059	-0.026	29.132	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.898	0.946	31.786	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	HIS	0	0.001	0.002	28.916	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	GLN	0	0.042	0.018	26.844	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.005	0.008	19.559	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.011	-0.016	22.993	0.015	0.015	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.008	-0.006	18.583	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.022	-0.012	18.196	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.018	0.002	18.826	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.000	0.030	22.437	0.017	0.017	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.019	-0.001	25.193	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.026	-0.008	28.464	0.008	0.008	0.000	0.000	0.000	0.000
65	A	68	MET	0	-0.020	-0.021	31.543	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.002	-0.012	34.459	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.009	0.018	35.167	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.007	-0.005	37.343	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	LYS	1	1.015	1.007	39.127	0.034	0.034	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.069	-0.058	40.288	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.021	-0.011	37.988	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.745	-0.845	34.872	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.041	0.038	34.614	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.054	-0.028	34.176	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.018	-0.002	29.228	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.004	-0.039	26.971	0.007	0.007	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.028	-0.015	22.451	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.011	-0.020	17.739	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.033	0.024	13.271	0.033	0.033	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.015	0.007	11.531	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	85	ASN	0	0.024	-0.015	4.867	0.156	0.156	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.031	-0.027	6.079	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.025	0.053	4.652	0.148	0.214	-0.001	-0.010	-0.055	0.000
84	A	88	GLY	0	0.026	0.014	7.483	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.053	-0.038	10.798	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.002	0.014	12.775	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.027	-0.024	15.315	0.041	0.041	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.009	0.001	18.798	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.925	0.952	20.634	0.202	0.202	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.921	-0.951	24.178	-0.109	-0.109	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.035	-0.002	26.954	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.014	-0.021	28.900	0.009	0.009	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.019	0.027	32.373	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.887	0.925	33.982	0.060	0.060	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.065	0.021	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.037	-0.014	40.524	0.000	0.000	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.042	0.035	43.067	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.008	-0.018	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.011	0.007	50.274	0.002	0.002	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.910	-0.966	53.218	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	105	PHE	0	-0.032	-0.022	56.772	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.009	0.014	59.671	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.929	0.949	61.854	0.014	0.014	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.929	-0.962	64.667	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.977	-0.992	66.398	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.859	0.939	62.224	0.022	0.022	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.879	-0.933	68.083	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.039	-0.017	70.774	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.002	0.000	69.985	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.911	0.956	73.449	0.015	0.015	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.009	0.006	75.758	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.036	-0.014	77.806	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.845	-0.920	79.200	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.023	0.003	79.515	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	TRP	0	-0.063	-0.051	77.299	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.014	0.008	73.713	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.015	-0.018	71.947	0.001	0.001	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.029	-0.019	65.783	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.006	-0.002	67.368	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.019	0.017	64.094	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.011	0.007	59.737	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.002	-0.021	59.700	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.033	0.016	55.534	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	PRO	0	-0.002	0.011	54.597	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	ALA	0	-0.008	-0.005	50.947	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.054	-0.034	49.280	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.043	0.011	40.360	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.073	0.029	42.827	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.020	-0.014	45.285	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.023	-0.002	48.217	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.034	-0.012	51.041	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	TYR	0	0.032	0.007	53.444	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.868	0.939	54.881	0.037	0.037	0.000	0.000	0.000	0.000
134	A	138	TRP	0	0.022	-0.003	60.203	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.032	-0.015	62.518	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.028	0.011	66.044	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.011	-0.002	69.842	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.939	-0.973	69.158	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.037	-0.008	60.106	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	PRO	0	-0.014	-0.006	62.951	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.041	0.010	64.954	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	PHE	0	-0.004	-0.012	60.385	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.025	-0.005	65.688	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	PRO	0	-0.003	0.004	65.112	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.033	-0.026	62.652	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.841	-0.931	65.176	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.031	0.014	67.875	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.881	0.942	68.878	0.024	0.024	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.862	0.935	67.488	0.026	0.026	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.041	0.020	59.786	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.037	0.021	59.673	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.051	-0.019	58.163	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	GLN	0	0.024	-0.017	53.866	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.025	0.002	53.619	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.020	-0.023	54.937	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.081	0.042	57.658	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.013	-0.003	58.784	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.004	0.012	62.366	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.049	-0.017	62.600	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.038	0.014	67.292	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.036	-0.018	70.695	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.883	0.951	72.279	0.023	0.023	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.002	0.015	75.143	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.079	-0.029	76.434	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.144	0.063	79.357	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.042	-0.035	76.481	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.848	-0.926	74.401	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.003	0.042	75.347	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.029	0.020	75.285	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ASN	0	0.003	0.000	72.332	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.044	-0.073	68.374	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.033	0.007	64.477	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.042	0.003	58.095	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.008	0.004	54.837	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.020	0.009	51.719	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.014	0.015	47.664	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	HIS	0	0.011	-0.004	46.717	0.001	0.001	0.000	0.000	0.000	0.000
178	A	183	MET	0	-0.006	0.007	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.920	-0.959	37.768	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.016	-0.007	37.493	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.004	-0.006	42.606	0.003	0.003	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.005	0.007	46.042	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.956	0.988	49.078	0.029	0.029	0.000	0.000	0.000	0.000
184	A	189	SER	0	-0.019	-0.036	51.483	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	VAL	0	-0.007	0.004	54.524	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.008	-0.010	57.007	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.037	-0.014	60.532	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.971	0.982	63.129	0.016	0.016	0.000	0.000	0.000	0.000
189	A	194	PHE	0	-0.009	-0.008	66.641	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.032	0.026	69.000	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	GLN	0	0.018	0.009	70.694	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.034	0.002	72.829	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	ASN	0	-0.036	-0.024	75.069	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	LEU	0	0.025	-0.004	77.096	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.053	-0.022	80.468	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.000	-0.014	83.542	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.906	-0.947	84.301	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.842	-0.923	82.927	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.005	0.004	84.548	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.864	0.943	84.324	0.017	0.017	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.013	-0.009	81.935	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.027	-0.012	77.914	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.022	0.023	76.726	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	PRO	0	-0.050	-0.011	71.774	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.004	0.003	70.944	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	ILE	0	-0.015	-0.042	64.729	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.849	0.927	66.559	0.026	0.026	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.004	0.019	62.038	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.962	0.973	60.848	0.033	0.033	0.000	0.000	0.000	0.000
210	A	215	PHE	0	0.037	0.023	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.016	-0.011	53.108	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.041	0.024	55.790	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.912	-0.948	51.231	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.012	-0.005	49.383	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	TYR	0	-0.079	-0.052	45.048	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	221	ALA	0	0.032	0.024	44.349	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.041	-0.016	37.772	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	VAL	0	0.027	0.006	39.756	0.003	0.003	0.000	0.000	0.000	0.000
219	A	224	GLY	0	-0.014	0.002	40.140	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.058	-0.025	39.866	0.006	0.006	0.000	0.000	0.000	0.000
221	A	226	GLN	0	0.034	0.014	43.584	0.002	0.002	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.036	-0.012	46.988	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.038	0.015	49.615	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.044	0.001	52.940	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.763	-0.876	55.607	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.064	-0.021	58.554	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.036	0.027	62.149	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	ALA	0	0.004	-0.012	65.184	0.000	0.000	0.000	0.000	0.000	0.000
229	A	234	PHE	0	-0.009	0.005	68.652	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.012	-0.008	71.805	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	ASN	0	0.002	0.035	74.913	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	PRO	0	0.032	-0.005	78.206	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	VAL	0	-0.032	-0.048	72.589	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.008	0.018	71.148	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.941	0.971	70.216	0.029	0.029	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.018	0.023	64.000	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.935	0.974	65.944	0.033	0.033	0.000	0.000	0.000	0.000
238	A	243	TRP	0	0.007	-0.002	58.805	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.869	0.941	61.641	0.040	0.040	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.918	0.980	52.960	0.060	0.060	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.056	-0.044	58.587	0.001	0.001	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.048	-0.041	63.624	0.000	0.000	0.000	0.000	0.000	0.000
243	A	258	GLU	-1	-0.901	-0.933	60.194	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	259	PRO	0	0.020	-0.009	62.500	0.000	0.000	0.000	0.000	0.000	0.000
245	A	260	THR	0	-0.020	0.001	57.160	0.000	0.000	0.000	0.000	0.000	0.000
246	A	261	LEU	0	-0.003	0.019	56.099	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	GLN	0	0.035	0.001	52.257	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	263	ILE	0	-0.019	-0.007	49.091	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	PRO	0	-0.003	-0.011	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	SER	0	-0.002	0.007	43.996	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	266	VAL	0	0.005	0.024	45.228	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	SER	0	0.049	0.019	44.190	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	268	PHE	0	0.021	-0.035	40.477	0.002	0.002	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.908	-0.938	45.935	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.920	-0.947	48.983	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.842	-0.922	47.521	-0.070	-0.070	0.000	0.000	0.000	0.000
257	A	272	GLY	0	-0.007	-0.008	50.606	0.001	0.001	0.000	0.000	0.000	0.000
258	A	273	THR	0	-0.017	-0.023	54.017	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	274	TYR	0	-0.048	-0.022	52.831	0.001	0.001	0.000	0.000	0.000	0.000
260	A	275	GLU	-1	-0.841	-0.930	58.413	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.841	-0.932	63.609	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	278	ALA	0	-0.022	-0.002	67.346	0.000	0.000	0.000	0.000	0.000	0.000
263	A	279	GLU	-1	-0.892	-0.966	69.320	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	280	ASN	0	-0.027	-0.007	72.729	0.000	0.000	0.000	0.000	0.000	0.000
265	A	281	SER	0	0.032	-0.012	75.701	0.000	0.000	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.905	0.949	78.714	0.021	0.021	0.000	0.000	0.000	0.000
267	A	283	GLY	0	-0.011	-0.001	77.081	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	ARG	1	0.877	0.919	71.646	0.031	0.031	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.829	-0.870	69.537	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	286	THR	0	0.029	0.002	66.778	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	VAL	0	-0.035	-0.022	61.651	0.001	0.001	0.000	0.000	0.000	0.000
272	A	288	GLN	0	-0.053	-0.044	60.842	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	289	GLY	0	0.037	0.029	57.107	0.001	0.001	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.901	0.948	51.761	0.054	0.054	0.000	0.000	0.000	0.000
275	A	291	ILE	0	0.042	0.033	49.218	0.000	0.000	0.000	0.000	0.000	0.000
276	A	292	ILE	0	-0.023	-0.017	46.083	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	293	VAL	0	0.021	0.024	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	294	GLN	0	-0.046	-0.047	40.902	0.000	0.000	0.000	0.000	0.000	0.000
279	A	295	ALA	0	0.028	0.000	37.321	0.000	0.000	0.000	0.000	0.000	0.000
280	A	296	GLN	0	0.027	0.007	32.822	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	297	PRO	0	-0.011	0.006	30.552	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	298	GLU	-1	-0.911	-0.947	29.441	-0.160	-0.160	0.000	0.000	0.000	0.000
283	A	299	TRP	0	-0.026	-0.048	23.766	0.007	0.007	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.023	0.003	27.455	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	301	LYS	1	0.945	0.961	23.490	0.304	0.304	0.000	0.000	0.000	0.000
286	A	302	VAL	0	0.010	0.005	20.720	0.017	0.017	0.000	0.000	0.000	0.000
287	A	303	ILE	0	-0.007	0.003	17.806	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	304	SER	0	-0.017	-0.015	16.041	0.011	0.011	0.000	0.000	0.000	0.000
289	A	305	ASP	-1	-0.871	-0.939	10.537	-1.272	-1.272	0.000	0.000	0.000	0.000
290	A	306	THR	0	-0.099	-0.048	12.708	0.076	0.076	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.879	-0.938	8.740	-1.841	-1.841	0.000	0.000	0.000	0.000
292	A	308	ALA	0	-0.051	-0.029	11.760	0.132	0.132	0.000	0.000	0.000	0.000
293	A	309	ASP	-1	-0.840	-0.917	13.536	-0.341	-0.341	0.000	0.000	0.000	0.000
294	A	310	ILE	0	-0.032	-0.019	15.585	0.020	0.020	0.000	0.000	0.000	0.000
295	A	311	GLY	0	-0.037	-0.012	17.128	0.014	0.014	0.000	0.000	0.000	0.000
296	A	312	SER	0	-0.025	-0.004	18.601	0.012	0.012	0.000	0.000	0.000	0.000
297	A	313	ASN	0	-0.037	-0.035	20.596	0.022	0.022	0.000	0.000	0.000	0.000
298	A	314	LEU	0	0.042	0.021	16.425	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	315	ARG	1	0.905	0.958	21.060	0.221	0.221	0.000	0.000	0.000	0.000
300	A	316	TRP	0	0.027	0.015	14.958	0.018	0.018	0.000	0.000	0.000	0.000
301	A	317	GLY	0	0.036	0.021	22.136	0.031	0.031	0.000	0.000	0.000	0.000
302	A	318	CYS	0	-0.122	-0.012	19.242	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	319	ALA	0	0.009	0.010	25.732	0.022	0.022	0.000	0.000	0.000	0.000
304	A	320	ALA	0	0.012	0.002	28.637	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	321	ALA	0	0.006	0.016	30.749	0.012	0.012	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.067	0.025	33.866	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	323	LYS	1	0.808	0.954	36.433	0.081	0.081	0.000	0.000	0.000	0.000
308	A	324	PRO	0	0.035	-0.033	38.687	0.001	0.001	0.000	0.000	0.000	0.000
309	A	325	ARG	1	0.992	0.977	35.967	0.104	0.104	0.000	0.000	0.000	0.000
310	A	326	PRO	0	-0.029	0.015	32.266	0.006	0.006	0.000	0.000	0.000	0.000
311	A	327	THR	0	-0.018	-0.019	31.904	0.001	0.001	0.000	0.000	0.000	0.000
312	A	328	VAL	0	-0.030	-0.009	26.888	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	329	ARG	1	0.908	0.959	26.424	0.128	0.128	0.000	0.000	0.000	0.000
314	A	330	TRP	0	0.046	-0.002	20.585	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.069	-0.014	20.186	0.025	0.025	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.912	0.934	14.554	0.065	0.065	0.000	0.000	0.000	0.000
317	A	333	ASN	0	0.003	-0.004	13.638	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	334	GLY	0	0.012	0.003	16.067	0.029	0.029	0.000	0.000	0.000	0.000
319	A	335	GLU	-1	-0.937	-0.971	19.048	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	336	PRO	0	-0.081	-0.050	21.629	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.023	0.032	20.946	0.011	0.011	0.000	0.000	0.000	0.000
322	A	338	ALA	0	-0.001	-0.003	24.312	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	339	SER	0	-0.039	-0.020	26.557	0.001	0.001	0.000	0.000	0.000	0.000
324	A	340	GLN	0	0.021	0.001	23.332	0.006	0.006	0.000	0.000	0.000	0.000
325	A	341	ASN	0	-0.048	-0.035	26.472	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	342	ARG	1	0.991	1.001	21.547	0.030	0.030	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.022	0.002	21.472	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	344	GLU	-1	-0.887	-0.951	24.507	-0.116	-0.116	0.000	0.000	0.000	0.000
329	A	345	VAL	0	0.018	-0.006	25.870	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	346	LEU	0	-0.004	0.009	28.230	0.016	0.016	0.000	0.000	0.000	0.000
331	A	347	ALA	0	-0.008	-0.015	29.545	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	348	GLY	0	0.012	0.008	27.797	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	349	ASP	-1	-0.910	-0.964	26.310	-0.205	-0.205	0.000	0.000	0.000	0.000
334	A	350	LEU	0	-0.035	-0.009	20.162	0.014	0.014	0.000	0.000	0.000	0.000
335	A	351	ARG	1	0.903	0.963	23.184	0.113	0.113	0.000	0.000	0.000	0.000
336	A	352	PHE	0	0.048	0.014	18.634	0.021	0.021	0.000	0.000	0.000	0.000
337	A	353	SER	0	-0.075	-0.048	22.780	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	354	LYS	1	0.929	0.960	22.774	0.110	0.110	0.000	0.000	0.000	0.000
339	A	355	LEU	0	-0.007	0.018	16.559	0.017	0.017	0.000	0.000	0.000	0.000
340	A	356	SER	0	-0.012	-0.011	17.975	0.029	0.029	0.000	0.000	0.000	0.000
341	A	357	LEU	0	0.104	0.039	11.419	-0.040	-0.040	0.000	0.000	0.000	0.000
342	A	358	GLU	-1	-0.937	-0.957	13.329	0.103	0.103	0.000	0.000	0.000	0.000
343	A	359	ASP	-1	-0.862	-0.913	15.039	-0.144	-0.144	0.000	0.000	0.000	0.000
344	A	360	SER	0	-0.028	-0.022	9.768	-0.125	-0.125	0.000	0.000	0.000	0.000
345	A	361	GLY	0	0.041	0.028	10.845	0.153	0.153	0.000	0.000	0.000	0.000
346	A	362	MET	0	-0.022	0.025	10.405	-0.177	-0.177	0.000	0.000	0.000	0.000
347	A	363	TYR	0	-0.026	-0.027	12.961	0.144	0.144	0.000	0.000	0.000	0.000
348	A	364	GLN	0	0.018	-0.009	16.590	-0.031	-0.031	0.000	0.000	0.000	0.000
349	A	366	VAL	0	0.006	-0.011	22.874	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	367	ALA	0	0.014	0.032	25.465	0.016	0.016	0.000	0.000	0.000	0.000
351	A	368	GLU	-1	-0.846	-0.936	28.809	-0.118	-0.118	0.000	0.000	0.000	0.000
352	A	369	ASN	0	0.005	0.006	31.653	0.004	0.004	0.000	0.000	0.000	0.000
353	A	370	LYS	1	0.914	0.965	35.323	0.075	0.075	0.000	0.000	0.000	0.000
354	A	371	HIS	0	-0.056	-0.041	36.772	0.006	0.006	0.000	0.000	0.000	0.000
355	A	372	GLY	0	0.038	0.029	32.726	0.001	0.001	0.000	0.000	0.000	0.000
356	A	373	THR	0	0.053	0.029	27.175	0.002	0.002	0.000	0.000	0.000	0.000
357	A	374	ILE	0	-0.054	-0.003	26.091	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	375	TYR	0	0.038	-0.008	21.358	0.002	0.002	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.006	0.006	20.108	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	377	SER	0	-0.037	-0.026	15.539	0.050	0.050	0.000	0.000	0.000	0.000
361	A	378	ALA	0	0.010	0.017	13.806	-0.024	-0.024	0.000	0.000	0.000	0.000
362	A	379	GLU	-1	-0.782	-0.888	6.943	-2.485	-2.485	0.000	0.000	0.000	0.000
363	A	380	LEU	0	-0.066	-0.025	11.450	-0.031	-0.031	0.000	0.000	0.000	0.000
364	A	381	ALA	0	0.034	0.012	7.973	0.072	0.072	0.000	0.000	0.000	0.000
365	A	382	VAL	0	-0.038	-0.016	9.852	-0.020	-0.020	0.000	0.000	0.000	0.000
366	A	383	GLN	0	-0.015	-0.008	7.431	0.285	0.285	0.000	0.000	0.000	0.000
367	A	384	ALA	0	0.004	0.000	11.983	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)