FMO DATABASE

FMODB ID: M9N4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5230880.617667
FMO2-HF: Nuclear repulsion	5085883.433679
FMO2-HF: Total energy	-144997.183987
FMO2-MP2: Total energy	-145417.803024

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.
-14.133	-8.512	4.752	-4.986	-5.385	-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 : -0.028 / q_NPA : -0.027

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	0.061	0.011	3.831	-0.634	2.058	-0.023	-1.479	-1.189	0.003
4	A	7	PRO	0	-0.085	-0.046	6.822	0.329	0.329	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.048	0.027	9.216	0.088	0.088	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.046	-0.045	11.527	0.153	0.153	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.854	-0.908	13.458	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.838	-0.910	16.102	-0.142	-0.142	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.021	0.015	19.031	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.051	0.050	21.442	0.028	0.028	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.009	-0.003	24.868	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.021	-0.001	27.939	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.001	0.017	31.018	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.020	-0.012	33.499	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.052	0.024	36.038	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.011	0.007	37.955	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.979	-1.004	41.604	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.916	-0.955	43.776	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.019	-0.039	39.793	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.047	-0.007	41.255	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.879	-0.920	36.334	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.846	-0.915	37.971	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.059	-0.043	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.002	0.009	32.086	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.015	0.004	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.021	-0.016	26.345	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.013	0.004	22.793	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	CYS	0	-0.067	-0.033	18.822	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.836	0.911	14.717	0.187	0.187	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.029	0.000	12.252	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.848	0.931	9.088	0.418	0.418	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.022	0.000	6.361	-0.270	-0.270	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.062	0.010	2.170	-1.351	-0.026	3.103	-2.152	-2.276	-0.008
34	A	37	PRO	0	0.083	0.008	2.420	-4.996	-3.449	1.674	-1.343	-1.878	-0.018
35	A	38	PRO	0	0.021	-0.004	5.248	-0.406	-0.412	-0.001	-0.002	0.010	0.000
36	A	39	ALA	0	0.003	0.022	8.613	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.065	-0.022	10.462	0.175	0.175	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.043	0.015	13.617	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.828	0.886	16.702	0.437	0.437	0.000	0.000	0.000	0.000
40	A	43	TRP	0	0.033	0.002	19.713	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.953	0.976	22.259	0.369	0.369	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.057	0.026	25.597	0.003	0.003	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.036	-0.031	29.255	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.029	0.023	28.488	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.058	-0.019	28.431	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.839	-0.882	22.001	-0.307	-0.307	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.020	-0.002	25.319	0.023	0.023	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.827	0.905	25.443	0.085	0.085	0.000	0.000	0.000	0.000
49	A	52	LEU	0	0.010	-0.021	22.939	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.866	-0.925	26.544	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.051	0.024	27.366	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.008	0.023	28.987	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.049	-0.019	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.808	0.869	31.895	0.086	0.086	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.002	0.005	29.061	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	GLN	0	0.027	0.010	26.899	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.004	0.007	19.946	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.007	-0.012	23.074	0.021	0.021	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.017	0.000	18.682	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.028	0.000	18.339	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.020	-0.017	18.955	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.002	0.029	22.570	0.014	0.014	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.028	0.001	25.312	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.028	-0.006	28.593	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	MET	0	-0.006	-0.007	31.661	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.030	-0.027	34.584	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.006	0.023	35.110	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.020	0.002	37.455	0.007	0.007	0.000	0.000	0.000	0.000
69	A	72	LYS	1	1.021	1.009	39.220	0.077	0.077	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.070	-0.056	40.369	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.035	-0.017	38.208	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.725	-0.825	34.887	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.027	0.019	34.698	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.038	-0.021	34.240	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.021	-0.003	29.305	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.020	-0.006	27.064	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.042	-0.027	22.395	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.002	-0.014	17.851	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.031	0.020	13.442	0.041	0.041	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.002	-0.001	11.602	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.017	-0.025	4.951	0.212	0.212	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.012	-0.021	6.160	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.019	0.047	4.566	0.231	0.294	-0.001	-0.010	-0.052	0.000
84	A	88	GLY	0	0.022	0.008	7.403	0.248	0.248	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.039	-0.036	10.793	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.006	0.016	12.983	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.021	-0.023	15.327	0.068	0.068	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.001	0.010	18.826	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.893	0.931	20.689	0.275	0.275	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.860	-0.906	24.231	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.048	-0.006	27.008	0.009	0.009	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.016	-0.032	28.975	0.005	0.005	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.017	0.027	32.406	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.898	0.934	34.071	0.121	0.121	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.064	0.022	37.293	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.030	-0.011	40.624	0.000	0.000	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.036	0.029	43.083	0.003	0.003	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.007	-0.019	46.649	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.006	0.008	49.995	0.005	0.005	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.906	-0.959	53.314	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	105	PHE	0	-0.028	-0.028	56.807	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.005	0.018	59.741	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.933	0.950	61.173	0.031	0.031	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.898	-0.939	64.773	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.876	-0.928	66.494	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.812	0.897	62.605	0.039	0.039	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.883	-0.937	67.970	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.044	-0.017	70.857	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.003	-0.002	70.031	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.912	0.961	73.487	0.027	0.027	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.015	0.007	75.735	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.029	-0.013	77.829	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.842	-0.920	79.225	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.024	0.007	79.536	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	TRP	0	-0.062	-0.057	77.335	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.008	0.013	73.732	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.015	-0.019	71.905	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.019	-0.003	65.711	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.001	0.002	67.400	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.004	0.008	64.119	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.025	0.008	59.688	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.001	-0.009	59.760	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.040	0.018	55.643	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.006	0.017	54.767	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.002	0.003	50.971	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.052	-0.043	49.212	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.055	0.006	40.720	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.068	0.027	43.075	0.001	0.001	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.019	-0.015	45.305	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.007	0.008	48.239	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.011	-0.006	51.064	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	TYR	0	0.015	0.008	53.468	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.853	0.933	54.462	0.048	0.048	0.000	0.000	0.000	0.000
134	A	138	TRP	0	0.031	-0.002	60.226	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.043	-0.018	62.613	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.029	0.011	66.066	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.004	0.002	69.863	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.927	-0.964	69.183	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.046	-0.010	60.175	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	PRO	0	-0.015	-0.004	63.079	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.026	-0.009	64.974	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.004	-0.004	60.426	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.008	0.003	65.725	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	PRO	0	-0.016	0.005	65.138	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.029	-0.031	62.577	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.794	-0.894	65.203	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.033	0.012	67.907	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.836	0.924	68.907	0.030	0.030	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.804	0.884	67.684	0.034	0.034	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.035	0.016	59.728	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.038	0.024	59.727	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.064	-0.046	58.410	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	GLN	0	0.001	-0.026	54.002	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.015	0.013	53.645	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.025	-0.026	54.962	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.087	0.037	57.681	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.036	-0.021	58.808	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.005	0.012	62.389	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.036	-0.014	62.365	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.042	0.020	67.318	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.039	-0.014	70.721	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.860	0.921	72.307	0.031	0.031	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.006	0.010	75.192	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.103	-0.061	76.376	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.129	0.066	79.383	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.024	-0.024	76.514	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.832	-0.893	73.981	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.016	0.026	75.370	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.038	0.023	75.307	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.024	-0.023	72.472	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.021	-0.033	68.437	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.027	-0.005	64.630	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.025	-0.003	58.053	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.003	0.002	55.006	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.025	-0.028	51.789	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.014	0.010	47.779	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	182	HIS	0	0.018	-0.003	46.808	0.004	0.004	0.000	0.000	0.000	0.000
178	A	183	MET	0	0.001	0.003	41.308	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.918	-0.956	37.959	-0.079	-0.079	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.007	-0.007	37.230	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.014	-0.005	42.623	0.004	0.004	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.027	0.000	46.060	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.854	0.930	49.097	0.048	0.048	0.000	0.000	0.000	0.000
184	A	189	SER	0	0.016	0.006	51.501	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.008	0.021	54.442	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.020	-0.006	57.024	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.019	0.005	60.549	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.873	0.928	63.146	0.029	0.029	0.000	0.000	0.000	0.000
189	A	194	PHE	0	-0.004	-0.015	66.657	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.039	0.032	68.988	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	GLN	0	0.009	0.000	70.712	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.030	0.004	72.776	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	ASN	0	-0.040	-0.024	75.090	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	LEU	0	0.026	-0.001	76.937	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.044	-0.019	80.490	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.009	-0.011	83.565	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.904	-0.945	84.329	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.803	-0.868	82.964	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.030	0.014	84.575	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.781	0.872	84.540	0.028	0.028	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.005	-0.009	81.964	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.021	-0.012	77.975	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.030	0.023	76.820	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	PRO	0	-0.052	-0.008	71.801	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.013	-0.006	71.273	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	ILE	0	-0.024	-0.036	64.731	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.838	0.924	66.587	0.044	0.044	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.006	0.027	62.109	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.923	0.960	60.979	0.055	0.055	0.000	0.000	0.000	0.000
210	A	215	PHE	0	0.048	0.031	56.301	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.009	-0.010	53.123	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.043	0.026	55.819	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.815	-0.876	51.385	-0.095	-0.095	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.021	-0.006	49.405	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	TYR	0	-0.069	-0.062	45.084	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	221	ALA	0	0.032	0.025	44.386	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.028	-0.006	37.887	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	223	VAL	0	0.021	0.002	39.764	0.006	0.006	0.000	0.000	0.000	0.000
219	A	224	GLY	0	-0.012	0.005	40.174	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.053	-0.024	39.842	0.009	0.009	0.000	0.000	0.000	0.000
221	A	226	GLN	0	0.009	0.007	43.617	0.003	0.003	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.026	-0.015	47.020	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.040	0.011	49.646	0.003	0.003	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.033	0.012	52.971	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.742	-0.858	55.638	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.075	-0.025	58.584	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.047	0.027	62.179	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.001	-0.014	65.213	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	PHE	0	0.014	0.007	68.681	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.015	-0.003	71.834	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	ASN	0	0.008	0.048	74.942	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	PRO	0	0.042	-0.001	78.235	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	VAL	0	-0.015	-0.027	72.609	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.023	0.009	71.077	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.952	0.976	70.241	0.035	0.035	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.010	0.013	64.061	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.879	0.944	65.969	0.042	0.042	0.000	0.000	0.000	0.000
238	A	243	TRP	0	0.000	0.008	58.927	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.852	0.917	61.699	0.057	0.057	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.886	0.979	52.984	0.078	0.078	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.053	-0.034	58.597	0.002	0.002	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.035	-0.032	63.747	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	258	GLU	-1	-0.911	-0.938	60.092	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	259	PRO	0	0.010	-0.024	62.494	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	260	THR	0	-0.031	-0.007	57.202	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	261	LEU	0	-0.002	0.019	55.851	0.001	0.001	0.000	0.000	0.000	0.000
247	A	262	GLN	0	0.025	-0.001	52.871	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	263	ILE	0	-0.013	-0.011	49.331	0.001	0.001	0.000	0.000	0.000	0.000
249	A	264	PRO	0	-0.009	-0.010	48.667	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	265	SER	0	0.028	0.020	44.370	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	266	VAL	0	-0.032	0.006	45.247	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	SER	0	0.009	-0.002	44.226	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	268	PHE	0	0.024	-0.037	40.257	0.001	0.001	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.903	-0.937	45.972	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.879	-0.934	48.905	-0.082	-0.082	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.771	-0.850	47.356	-0.108	-0.108	0.000	0.000	0.000	0.000
257	A	272	GLY	0	-0.001	-0.006	50.642	0.003	0.003	0.000	0.000	0.000	0.000
258	A	273	THR	0	-0.016	-0.018	54.052	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	274	TYR	0	-0.022	-0.017	52.896	0.003	0.003	0.000	0.000	0.000	0.000
260	A	275	GLU	-1	-0.791	-0.887	58.447	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.842	-0.929	63.642	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	278	ALA	0	0.000	0.007	67.378	0.001	0.001	0.000	0.000	0.000	0.000
263	A	279	GLU	-1	-0.835	-0.941	69.351	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	280	ASN	0	-0.020	-0.011	72.761	0.001	0.001	0.000	0.000	0.000	0.000
265	A	281	SER	0	0.009	-0.012	75.733	0.000	0.000	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.925	0.963	78.744	0.032	0.032	0.000	0.000	0.000	0.000
267	A	283	GLY	0	-0.006	-0.001	77.113	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	ARG	1	0.861	0.905	71.371	0.044	0.044	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.819	-0.880	69.232	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	286	THR	0	-0.008	-0.013	66.903	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	VAL	0	-0.026	-0.019	61.657	0.000	0.000	0.000	0.000	0.000	0.000
272	A	288	GLN	0	-0.046	-0.043	60.901	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	289	GLY	0	0.041	0.030	57.142	0.000	0.000	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.808	0.890	52.078	0.092	0.092	0.000	0.000	0.000	0.000
275	A	291	ILE	0	0.039	0.030	49.443	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	292	ILE	0	-0.027	-0.020	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	293	VAL	0	0.025	0.008	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	294	GLN	0	-0.022	-0.025	41.000	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	295	ALA	0	0.026	-0.004	37.445	0.004	0.004	0.000	0.000	0.000	0.000
280	A	296	GLN	0	0.027	0.006	33.186	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	297	PRO	0	-0.013	0.006	30.607	0.002	0.002	0.000	0.000	0.000	0.000
282	A	298	GLU	-1	-0.923	-0.951	29.476	-0.199	-0.199	0.000	0.000	0.000	0.000
283	A	299	TRP	0	-0.013	-0.049	23.656	0.007	0.007	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.023	0.008	27.444	0.010	0.010	0.000	0.000	0.000	0.000
285	A	301	LYS	1	0.911	0.951	21.876	0.453	0.453	0.000	0.000	0.000	0.000
286	A	302	VAL	0	0.031	0.011	20.570	0.003	0.003	0.000	0.000	0.000	0.000
287	A	303	ILE	0	-0.013	-0.004	17.502	0.028	0.028	0.000	0.000	0.000	0.000
288	A	304	SER	0	-0.001	-0.006	15.662	0.045	0.045	0.000	0.000	0.000	0.000
289	A	305	ASP	-1	-0.823	-0.909	10.225	-1.546	-1.546	0.000	0.000	0.000	0.000
290	A	306	THR	0	-0.083	-0.034	12.340	0.210	0.210	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.851	-0.911	8.686	-1.956	-1.956	0.000	0.000	0.000	0.000
292	A	308	ALA	0	-0.038	-0.024	11.705	0.250	0.250	0.000	0.000	0.000	0.000
293	A	309	ASP	-1	-0.845	-0.916	13.287	-0.616	-0.616	0.000	0.000	0.000	0.000
294	A	310	ILE	0	-0.021	-0.019	14.954	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	311	GLY	0	-0.038	-0.011	16.474	0.070	0.070	0.000	0.000	0.000	0.000
296	A	312	SER	0	-0.014	0.002	18.239	0.067	0.067	0.000	0.000	0.000	0.000
297	A	313	ASN	0	-0.099	-0.069	20.156	0.008	0.008	0.000	0.000	0.000	0.000
298	A	314	LEU	0	0.043	0.027	16.013	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	315	ARG	1	0.926	0.964	20.699	0.346	0.346	0.000	0.000	0.000	0.000
300	A	316	TRP	0	0.000	-0.007	14.312	0.036	0.036	0.000	0.000	0.000	0.000
301	A	317	GLY	0	0.047	0.026	21.851	0.038	0.038	0.000	0.000	0.000	0.000
302	A	318	CYS	0	-0.128	-0.018	19.196	0.002	0.002	0.000	0.000	0.000	0.000
303	A	319	ALA	0	0.010	0.014	25.453	0.026	0.026	0.000	0.000	0.000	0.000
304	A	320	ALA	0	0.009	-0.002	28.417	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	321	ALA	0	0.013	0.019	30.647	0.014	0.014	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.070	0.028	33.902	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	323	LYS	1	0.736	0.896	36.469	0.119	0.119	0.000	0.000	0.000	0.000
308	A	324	PRO	0	0.048	-0.023	38.959	0.003	0.003	0.000	0.000	0.000	0.000
309	A	325	ARG	1	0.991	0.990	35.732	0.176	0.176	0.000	0.000	0.000	0.000
310	A	326	PRO	0	-0.029	0.008	32.273	0.003	0.003	0.000	0.000	0.000	0.000
311	A	327	THR	0	-0.018	-0.016	31.628	0.001	0.001	0.000	0.000	0.000	0.000
312	A	328	VAL	0	-0.038	-0.018	26.691	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	329	ARG	1	0.848	0.899	26.239	0.299	0.299	0.000	0.000	0.000	0.000
314	A	330	TRP	0	0.013	-0.012	20.393	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.050	-0.007	20.206	0.031	0.031	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.893	0.925	13.820	0.815	0.815	0.000	0.000	0.000	0.000
317	A	333	ASN	0	0.022	0.004	13.476	-0.071	-0.071	0.000	0.000	0.000	0.000
318	A	334	GLY	0	0.017	0.006	16.019	0.061	0.061	0.000	0.000	0.000	0.000
319	A	335	GLU	-1	-0.944	-0.971	19.024	-0.355	-0.355	0.000	0.000	0.000	0.000
320	A	336	PRO	0	-0.064	-0.040	21.581	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.014	0.024	20.582	0.009	0.009	0.000	0.000	0.000	0.000
322	A	338	ALA	0	-0.009	-0.008	23.994	0.021	0.021	0.000	0.000	0.000	0.000
323	A	339	SER	0	-0.010	-0.011	25.877	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	340	GLN	0	-0.007	-0.006	22.687	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	341	ASN	0	-0.024	-0.029	25.815	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	342	ARG	1	0.956	0.982	20.548	0.402	0.402	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.021	0.002	20.637	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	344	GLU	-1	-0.829	-0.907	23.612	-0.266	-0.266	0.000	0.000	0.000	0.000
329	A	345	VAL	0	0.011	-0.008	24.905	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	346	LEU	0	-0.002	0.006	27.313	0.033	0.033	0.000	0.000	0.000	0.000
331	A	347	ALA	0	0.006	-0.009	28.807	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	348	GLY	0	0.022	0.021	27.258	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	349	ASP	-1	-0.934	-0.980	25.836	-0.351	-0.351	0.000	0.000	0.000	0.000
334	A	350	LEU	0	-0.030	-0.005	19.469	0.004	0.004	0.000	0.000	0.000	0.000
335	A	351	ARG	1	0.847	0.910	22.565	0.273	0.273	0.000	0.000	0.000	0.000
336	A	352	PHE	0	0.050	0.025	17.583	0.025	0.025	0.000	0.000	0.000	0.000
337	A	353	SER	0	-0.033	-0.019	21.866	0.018	0.018	0.000	0.000	0.000	0.000
338	A	354	LYS	1	0.920	0.949	21.921	0.290	0.290	0.000	0.000	0.000	0.000
339	A	355	LEU	0	0.003	0.027	15.841	0.011	0.011	0.000	0.000	0.000	0.000
340	A	356	SER	0	-0.020	-0.009	17.176	0.084	0.084	0.000	0.000	0.000	0.000
341	A	357	LEU	0	0.103	0.045	11.048	-0.076	-0.076	0.000	0.000	0.000	0.000
342	A	358	GLU	-1	-0.909	-0.951	12.617	-0.683	-0.683	0.000	0.000	0.000	0.000
343	A	359	ASP	-1	-0.867	-0.919	14.234	-0.649	-0.649	0.000	0.000	0.000	0.000
344	A	360	SER	0	-0.011	-0.003	8.870	-0.074	-0.074	0.000	0.000	0.000	0.000
345	A	361	GLY	0	0.036	0.024	10.110	-0.052	-0.052	0.000	0.000	0.000	0.000
346	A	362	MET	0	-0.021	0.026	10.179	-0.240	-0.240	0.000	0.000	0.000	0.000
347	A	363	TYR	0	-0.031	-0.035	12.780	0.297	0.297	0.000	0.000	0.000	0.000
348	A	364	GLN	0	0.008	-0.010	16.277	-0.057	-0.057	0.000	0.000	0.000	0.000
349	A	366	VAL	0	0.015	-0.011	22.734	0.001	0.001	0.000	0.000	0.000	0.000
350	A	367	ALA	0	0.008	0.038	25.442	0.023	0.023	0.000	0.000	0.000	0.000
351	A	368	GLU	-1	-0.772	-0.870	28.791	-0.269	-0.269	0.000	0.000	0.000	0.000
352	A	369	ASN	0	0.001	-0.015	31.645	0.007	0.007	0.000	0.000	0.000	0.000
353	A	370	LYS	1	0.859	0.940	35.325	0.131	0.131	0.000	0.000	0.000	0.000
354	A	371	HIS	0	-0.046	-0.036	36.809	0.010	0.010	0.000	0.000	0.000	0.000
355	A	372	GLY	0	0.037	0.027	32.755	0.005	0.005	0.000	0.000	0.000	0.000
356	A	373	THR	0	0.042	0.024	27.152	0.006	0.006	0.000	0.000	0.000	0.000
357	A	374	ILE	0	-0.062	-0.005	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	375	TYR	0	-0.012	-0.053	21.383	-0.025	-0.025	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.002	0.007	20.138	0.013	0.013	0.000	0.000	0.000	0.000
360	A	377	SER	0	-0.022	-0.018	15.446	0.034	0.034	0.000	0.000	0.000	0.000
361	A	378	ALA	0	-0.019	0.000	13.753	0.051	0.051	0.000	0.000	0.000	0.000
362	A	379	GLU	-1	-0.818	-0.916	6.118	-5.787	-5.787	0.000	0.000	0.000	0.000
363	A	380	LEU	0	-0.073	-0.030	11.030	0.139	0.139	0.000	0.000	0.000	0.000
364	A	381	ALA	0	0.025	0.007	7.489	-0.253	-0.253	0.000	0.000	0.000	0.000
365	A	382	VAL	0	-0.038	-0.017	9.162	0.265	0.265	0.000	0.000	0.000	0.000
366	A	383	GLN	0	-0.046	-0.033	8.212	0.261	0.261	0.000	0.000	0.000	0.000
367	A	384	ALA	0	-0.002	-0.003	11.511	0.143	0.143	0.000	0.000	0.000	0.000

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