FMO DATABASE

FMODB ID: 2JY5R

Calculation Name: 5BRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BRA

Chain ID: A

ChEMBL ID:

UniProt ID: A6X2U7

Base Structure: X-ray

Registration Date: 2023-09-20

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4571081.483041
FMO2-HF: Nuclear repulsion	4450709.207253
FMO2-HF: Total energy	-120372.275788
FMO2-MP2: Total energy	-120722.279476

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:27:THR)

Summations of interaction energy for fragment #1(A:27: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.
-9.622	-10.684	12.314	-4.47	-6.78	-0.045

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.031

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	29	LYS	1	0.868	0.924	3.701	2.323	3.581	-0.008	-0.467	-0.783	0.002
4	A	30	ILE	0	0.054	0.019	5.660	-0.703	-0.703	0.000	0.000	0.000	0.000
5	A	31	ASN	0	-0.060	-0.024	7.966	0.050	0.050	0.000	0.000	0.000	0.000
6	A	32	LYS	1	0.808	0.930	11.054	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	33	GLU	-1	-0.843	-0.920	11.515	0.468	0.468	0.000	0.000	0.000	0.000
8	A	34	LEU	0	-0.010	-0.016	13.492	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	35	ILE	0	-0.010	0.011	16.262	0.042	0.042	0.000	0.000	0.000	0.000
10	A	36	THR	0	0.001	0.007	14.566	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	37	THR	0	-0.011	-0.018	16.785	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	38	ALA	0	-0.014	-0.004	18.968	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	39	ASN	0	0.052	0.024	21.756	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.946	-0.965	23.767	0.085	0.085	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.781	0.877	22.751	0.079	0.079	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.924	0.982	17.491	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	43	TYR	0	-0.031	-0.059	18.924	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	44	THR	0	0.002	-0.001	18.514	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	45	ILE	0	-0.020	-0.018	16.356	0.010	0.010	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.034	0.037	16.576	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	47	THR	0	0.006	-0.011	12.991	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	48	VAL	0	-0.028	-0.012	15.927	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	49	VAL	0	0.052	0.014	13.890	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.807	0.905	17.357	0.599	0.599	0.000	0.000	0.000	0.000
25	A	51	VAL	0	-0.024	-0.025	17.762	0.061	0.061	0.000	0.000	0.000	0.000
26	A	52	ASP	-1	-0.868	-0.921	14.957	-0.891	-0.891	0.000	0.000	0.000	0.000
27	A	53	GLY	0	0.020	0.009	15.204	0.080	0.080	0.000	0.000	0.000	0.000
28	A	54	ILE	0	-0.035	-0.001	14.744	0.016	0.016	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.090	0.028	10.999	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	56	TRP	0	0.001	-0.007	9.810	-0.290	-0.290	0.000	0.000	0.000	0.000
31	A	57	PHE	0	0.042	-0.014	10.120	-0.204	-0.204	0.000	0.000	0.000	0.000
32	A	58	ASP	-1	-0.871	-0.924	9.385	-1.287	-1.287	0.000	0.000	0.000	0.000
33	A	59	ARG	1	0.846	0.901	2.699	3.262	2.772	3.233	-0.689	-2.054	-0.005
34	A	60	MET	0	-0.044	-0.022	5.848	-0.655	-0.655	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.818	0.905	7.772	1.050	1.050	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.885	-0.936	2.852	-7.348	-6.123	0.086	-0.502	-0.810	-0.002
37	A	63	GLY	0	-0.012	-0.009	4.694	0.463	0.539	-0.001	-0.008	-0.066	0.000
38	A	64	VAL	0	-0.055	-0.032	5.394	0.597	0.603	-0.001	0.000	-0.006	0.000
39	A	65	ASP	-1	-0.879	-0.941	7.203	-0.726	-0.726	0.000	0.000	0.000	0.000
40	A	66	GLN	0	-0.012	-0.015	1.915	-3.722	-7.181	9.006	-2.780	-2.767	-0.040
41	A	67	PHE	0	0.039	0.016	5.577	0.530	0.530	0.000	0.000	0.000	0.000
42	A	68	LYS	1	0.813	0.935	8.361	0.473	0.473	0.000	0.000	0.000	0.000
43	A	69	ALA	0	-0.029	-0.015	7.413	0.109	0.109	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.796	-0.868	6.550	1.332	1.332	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.066	-0.050	9.773	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.032	-0.013	12.723	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.025	-0.006	14.205	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	74	ASP	-1	-0.891	-0.947	14.928	-0.236	-0.236	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.021	0.013	11.891	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	76	TRP	0	0.013	0.008	13.572	0.014	0.014	0.000	0.000	0.000	0.000
51	A	77	MET	0	0.006	0.016	12.236	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	78	VAL	0	-0.001	-0.010	14.329	0.031	0.031	0.000	0.000	0.000	0.000
53	A	79	GLY	0	0.060	0.023	17.635	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	80	PRO	0	-0.020	-0.010	19.354	0.024	0.024	0.000	0.000	0.000	0.000
55	A	81	SER	0	0.016	0.015	20.749	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	82	GLN	0	-0.003	-0.012	21.730	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	83	ALA	0	-0.006	0.009	22.113	0.009	0.009	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.797	-0.921	23.624	-0.236	-0.236	0.000	0.000	0.000	0.000
59	A	85	ALA	0	-0.001	0.009	26.131	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	86	ALA	0	-0.007	-0.013	27.765	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.014	0.016	25.628	0.005	0.005	0.000	0.000	0.000	0.000
62	A	88	GLN	0	0.029	0.007	20.496	0.025	0.025	0.000	0.000	0.000	0.000
63	A	89	VAL	0	-0.012	0.004	24.689	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	GLN	0	-0.030	-0.015	27.832	0.017	0.017	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.001	0.000	21.487	0.011	0.011	0.000	0.000	0.000	0.000
66	A	92	VAL	0	0.026	0.006	23.640	0.005	0.005	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.781	-0.869	25.477	-0.153	-0.153	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.038	-0.014	25.536	0.029	0.029	0.000	0.000	0.000	0.000
69	A	95	LEU	0	0.025	0.012	21.213	0.012	0.012	0.000	0.000	0.000	0.000
70	A	96	ILE	0	-0.024	-0.014	25.399	0.019	0.019	0.000	0.000	0.000	0.000
71	A	97	ALA	0	-0.094	-0.045	28.588	0.016	0.016	0.000	0.000	0.000	0.000
72	A	98	GLN	0	-0.057	-0.029	23.283	0.001	0.001	0.000	0.000	0.000	0.000
73	A	99	GLY	0	-0.039	0.001	27.700	0.010	0.010	0.000	0.000	0.000	0.000
74	A	100	VAL	0	-0.030	-0.012	22.604	0.008	0.008	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.821	-0.901	21.961	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	102	ALA	0	-0.027	-0.032	20.129	0.007	0.007	0.000	0.000	0.000	0.000
77	A	103	ILE	0	-0.024	-0.014	20.396	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	104	ALA	0	0.021	0.023	16.225	0.017	0.017	0.000	0.000	0.000	0.000
79	A	105	ILE	0	-0.016	-0.017	17.566	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	106	VAL	0	0.010	0.008	15.023	0.005	0.005	0.000	0.000	0.000	0.000
81	A	107	PRO	0	-0.035	-0.017	18.524	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	108	PHE	0	-0.017	-0.017	22.115	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	109	SER	0	-0.004	-0.027	23.425	0.018	0.018	0.000	0.000	0.000	0.000
84	A	110	VAL	0	0.025	0.005	25.342	0.002	0.002	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.869	-0.920	27.441	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.032	-0.004	28.755	0.013	0.013	0.000	0.000	0.000	0.000
87	A	113	VAL	0	0.013	-0.003	25.232	0.007	0.007	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.740	-0.847	28.475	-0.191	-0.191	0.000	0.000	0.000	0.000
89	A	115	PRO	0	-0.014	-0.009	30.230	0.010	0.010	0.000	0.000	0.000	0.000
90	A	116	VAL	0	0.001	0.011	28.000	0.009	0.009	0.000	0.000	0.000	0.000
91	A	117	LEU	0	0.052	0.023	24.698	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.877	0.935	28.689	0.135	0.135	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.765	0.857	31.986	0.165	0.165	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.015	0.003	27.612	0.009	0.009	0.000	0.000	0.000	0.000
95	A	121	ARG	1	0.841	0.921	27.575	0.172	0.172	0.000	0.000	0.000	0.000
96	A	122	GLU	-1	-0.879	-0.921	30.385	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.828	0.926	31.049	0.133	0.133	0.000	0.000	0.000	0.000
98	A	124	GLY	0	-0.001	-0.004	30.807	0.001	0.001	0.000	0.000	0.000	0.000
99	A	125	ILE	0	-0.021	0.011	25.198	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	VAL	0	-0.014	-0.003	22.436	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	VAL	0	-0.007	-0.006	22.914	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	128	ILE	0	-0.010	0.001	17.954	0.020	0.020	0.000	0.000	0.000	0.000
103	A	129	SER	0	-0.019	-0.017	19.835	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	130	HIS	0	0.010	-0.025	14.847	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.816	-0.902	17.275	-0.609	-0.609	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.030	-0.028	20.038	0.025	0.025	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.057	0.043	23.391	0.024	0.024	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.041	-0.036	25.227	0.007	0.007	0.000	0.000	0.000	0.000
109	A	135	ILE	0	-0.005	0.011	24.686	0.021	0.021	0.000	0.000	0.000	0.000
110	A	136	GLN	0	-0.087	-0.059	27.864	0.019	0.019	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.091	-0.066	29.620	0.017	0.017	0.000	0.000	0.000	0.000
112	A	138	VAL	0	-0.013	0.001	24.360	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.875	-0.942	24.663	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	140	TYR	0	-0.032	-0.038	22.191	0.020	0.020	0.000	0.000	0.000	0.000
115	A	141	ASP	-1	-0.796	-0.891	21.442	-0.369	-0.369	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.033	-0.001	16.087	0.024	0.024	0.000	0.000	0.000	0.000
117	A	143	GLU	-1	-0.747	-0.874	18.617	-0.469	-0.469	0.000	0.000	0.000	0.000
118	A	144	ALA	0	0.008	-0.006	14.929	0.023	0.023	0.000	0.000	0.000	0.000
119	A	145	PHE	0	-0.041	-0.031	15.766	0.033	0.033	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.806	-0.911	19.534	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	147	ASN	0	-0.025	-0.029	21.395	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	148	LYS	1	0.849	0.905	23.403	0.160	0.160	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.009	-0.009	24.127	0.003	0.003	0.000	0.000	0.000	0.000
124	A	150	TYR	0	0.021	0.001	17.239	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	151	GLY	0	0.052	0.021	22.498	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	ALA	0	0.001	0.013	24.764	0.011	0.011	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.052	-0.011	22.016	0.038	0.038	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.013	0.025	21.098	0.003	0.003	0.000	0.000	0.000	0.000
129	A	155	MET	0	-0.032	-0.004	24.660	0.009	0.009	0.000	0.000	0.000	0.000
130	A	156	LYS	1	0.741	0.857	24.824	0.195	0.195	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.783	-0.890	23.817	-0.175	-0.175	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.001	0.002	27.142	0.015	0.015	0.000	0.000	0.000	0.000
133	A	159	GLY	0	0.028	0.004	28.740	0.010	0.010	0.000	0.000	0.000	0.000
134	A	160	LYS	1	0.852	0.928	30.061	0.142	0.142	0.000	0.000	0.000	0.000
135	A	161	SER	0	-0.034	-0.001	28.794	0.007	0.007	0.000	0.000	0.000	0.000
136	A	162	MET	0	-0.011	0.026	31.383	0.003	0.003	0.000	0.000	0.000	0.000
137	A	163	GLY	0	-0.031	-0.014	34.247	0.007	0.007	0.000	0.000	0.000	0.000
138	A	164	GLY	0	-0.025	-0.030	35.277	0.006	0.006	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.770	0.862	36.706	0.089	0.089	0.000	0.000	0.000	0.000
140	A	166	GLY	0	0.019	0.028	37.600	0.002	0.002	0.000	0.000	0.000	0.000
141	A	167	LYS	1	0.834	0.903	37.769	0.112	0.112	0.000	0.000	0.000	0.000
142	A	168	TYR	0	-0.035	-0.035	31.704	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	169	VAL	0	0.028	0.026	31.350	0.007	0.007	0.000	0.000	0.000	0.000
144	A	170	THR	0	-0.004	-0.005	29.181	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	171	THR	0	-0.002	-0.012	25.164	0.007	0.007	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.010	-0.018	25.395	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.026	0.023	24.015	0.009	0.009	0.000	0.000	0.000	0.000
148	A	174	SER	0	0.045	0.001	24.939	0.012	0.012	0.000	0.000	0.000	0.000
149	A	175	LEU	0	-0.013	-0.003	27.506	0.014	0.014	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.009	-0.018	28.587	0.008	0.008	0.000	0.000	0.000	0.000
151	A	177	SER	0	-0.004	0.006	23.568	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	178	LYS	1	0.858	0.918	25.379	0.233	0.233	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.051	0.027	20.491	0.029	0.029	0.000	0.000	0.000	0.000
154	A	180	GLN	0	0.039	0.017	20.146	0.048	0.048	0.000	0.000	0.000	0.000
155	A	181	MET	0	0.023	0.031	23.913	0.019	0.019	0.000	0.000	0.000	0.000
156	A	182	GLU	-1	-0.785	-0.860	25.390	-0.239	-0.239	0.000	0.000	0.000	0.000
157	A	183	TRP	0	-0.046	-0.035	18.393	0.014	0.014	0.000	0.000	0.000	0.000
158	A	184	ILE	0	0.015	-0.002	25.279	0.018	0.018	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.865	-0.912	28.128	-0.184	-0.184	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.020	-0.009	28.376	0.016	0.016	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.041	-0.014	27.347	0.011	0.011	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.027	-0.009	29.239	0.016	0.016	0.000	0.000	0.000	0.000
163	A	189	GLU	-1	-0.859	-0.910	32.346	-0.143	-0.143	0.000	0.000	0.000	0.000
164	A	190	TYR	0	0.014	0.015	30.895	0.009	0.009	0.000	0.000	0.000	0.000
165	A	191	GLN	0	0.056	0.032	32.967	0.006	0.006	0.000	0.000	0.000	0.000
166	A	192	LYS	1	0.920	0.972	34.656	0.145	0.145	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.015	0.002	36.280	0.008	0.008	0.000	0.000	0.000	0.000
168	A	194	ASN	0	-0.108	-0.057	34.643	0.009	0.009	0.000	0.000	0.000	0.000
169	A	195	PHE	0	-0.042	-0.027	32.230	0.003	0.003	0.000	0.000	0.000	0.000
170	A	196	PRO	0	0.042	0.023	37.697	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	197	GLU	-1	-0.847	-0.904	40.528	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.044	0.017	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	199	SER	0	-0.035	-0.034	38.147	0.004	0.004	0.000	0.000	0.000	0.000
174	A	200	GLU	-1	-0.897	-0.948	33.586	-0.178	-0.178	0.000	0.000	0.000	0.000
175	A	201	ALA	0	-0.049	-0.029	36.607	0.007	0.007	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.015	-0.011	35.866	0.008	0.008	0.000	0.000	0.000	0.000
177	A	203	GLY	0	-0.002	0.008	36.202	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.818	0.873	30.717	0.201	0.201	0.000	0.000	0.000	0.000
179	A	205	LEU	0	-0.003	0.001	30.053	0.005	0.005	0.000	0.000	0.000	0.000
180	A	206	GLU	-1	-0.847	-0.900	28.913	-0.238	-0.238	0.000	0.000	0.000	0.000
181	A	207	THR	0	-0.066	-0.058	25.494	0.005	0.005	0.000	0.000	0.000	0.000
182	A	208	TYR	0	-0.072	-0.061	25.390	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.879	-0.964	19.576	-0.528	-0.528	0.000	0.000	0.000	0.000
184	A	210	ASP	-1	-0.787	-0.865	20.775	-0.376	-0.376	0.000	0.000	0.000	0.000
185	A	211	ALA	0	0.025	0.009	21.048	0.023	0.023	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.079	-0.044	23.037	0.040	0.040	0.000	0.000	0.000	0.000
187	A	213	THR	0	0.029	-0.017	26.101	0.032	0.032	0.000	0.000	0.000	0.000
188	A	214	ASP	-1	-0.781	-0.867	24.947	-0.293	-0.293	0.000	0.000	0.000	0.000
189	A	215	TYR	0	-0.019	-0.040	26.893	0.025	0.025	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.032	-0.015	28.562	0.024	0.024	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.900	0.943	30.433	0.211	0.211	0.000	0.000	0.000	0.000
192	A	218	LEU	0	0.000	0.013	27.517	0.014	0.014	0.000	0.000	0.000	0.000
193	A	219	LYS	1	0.898	0.939	31.724	0.179	0.179	0.000	0.000	0.000	0.000
194	A	220	GLU	-1	-0.894	-0.926	34.037	-0.165	-0.165	0.000	0.000	0.000	0.000
195	A	221	ALA	0	0.012	-0.002	34.659	0.010	0.010	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.012	-0.004	32.531	0.010	0.010	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.099	-0.045	36.989	0.008	0.008	0.000	0.000	0.000	0.000
198	A	224	ALA	0	0.012	0.002	39.753	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.030	-0.014	39.050	0.008	0.008	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.006	0.027	39.228	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	227	ASP	-1	-0.862	-0.949	39.384	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.019	0.001	34.403	0.003	0.003	0.000	0.000	0.000	0.000
203	A	229	THR	0	-0.021	-0.020	34.924	0.003	0.003	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.024	0.001	31.335	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	ILE	0	-0.006	-0.006	27.093	0.003	0.003	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.001	-0.006	25.234	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	233	GLY	0	0.022	-0.002	23.680	0.003	0.003	0.000	0.000	0.000	0.000
208	A	234	ALA	0	0.000	0.018	22.239	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	235	PRO	0	0.008	0.024	20.145	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	236	MET	0	0.033	0.028	14.313	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	237	PRO	0	0.004	0.006	17.872	0.021	0.021	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.013	-0.007	19.648	0.021	0.021	0.000	0.000	0.000	0.000
213	A	239	SER	0	-0.043	-0.011	18.606	0.020	0.020	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.007	0.005	18.974	0.028	0.028	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.024	-0.020	20.911	0.032	0.032	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.008	-0.016	24.238	0.028	0.028	0.000	0.000	0.000	0.000
217	A	243	GLY	0	0.026	0.010	23.656	0.022	0.022	0.000	0.000	0.000	0.000
218	A	244	ARG	1	0.822	0.900	24.542	0.255	0.255	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.048	-0.033	26.159	0.020	0.020	0.000	0.000	0.000	0.000
220	A	246	ILE	0	-0.039	-0.003	27.275	0.015	0.015	0.000	0.000	0.000	0.000
221	A	247	ALA	0	0.014	0.010	27.187	0.014	0.014	0.000	0.000	0.000	0.000
222	A	248	GLU	-1	-0.863	-0.887	29.266	-0.184	-0.184	0.000	0.000	0.000	0.000
223	A	249	GLY	0	-0.008	0.003	31.732	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	GLY	0	-0.028	-0.004	33.974	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	251	LEU	0	0.053	0.006	32.486	0.004	0.004	0.000	0.000	0.000	0.000
226	A	252	LYS	1	0.840	0.897	28.510	0.157	0.157	0.000	0.000	0.000	0.000
227	A	253	GLY	0	-0.031	-0.002	31.467	0.010	0.010	0.000	0.000	0.000	0.000
228	A	254	LYS	1	0.878	0.954	33.313	0.125	0.125	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.044	-0.039	30.971	0.003	0.003	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.005	0.015	29.368	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	257	PHE	0	0.030	0.006	21.383	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	258	ALA	0	-0.013	-0.007	23.613	0.001	0.001	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.051	0.005	21.894	0.011	0.011	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.032	-0.005	16.320	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.024	0.006	16.357	0.038	0.038	0.000	0.000	0.000	0.000
236	A	262	LEU	0	0.014	0.012	9.892	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.031	0.001	11.037	0.081	0.081	0.000	0.000	0.000	0.000
238	A	264	SER	0	0.029	0.017	9.397	0.113	0.113	0.000	0.000	0.000	0.000
239	A	265	VAL	0	-0.026	-0.015	12.315	0.065	0.065	0.000	0.000	0.000	0.000
240	A	266	ALA	0	0.010	0.005	15.544	0.062	0.062	0.000	0.000	0.000	0.000
241	A	267	GLY	0	0.029	0.015	16.083	0.040	0.040	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.937	-0.965	17.090	-0.185	-0.185	0.000	0.000	0.000	0.000
243	A	269	TYR	0	0.036	0.017	20.036	0.025	0.025	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.012	0.010	17.694	0.020	0.020	0.000	0.000	0.000	0.000
245	A	271	LYS	1	0.813	0.889	17.995	0.252	0.252	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.083	-0.035	22.440	0.039	0.039	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.924	-0.944	24.962	-0.125	-0.125	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.851	-0.918	25.007	-0.188	-0.188	0.000	0.000	0.000	0.000
249	A	275	VAL	0	-0.033	-0.019	21.465	0.003	0.003	0.000	0.000	0.000	0.000
250	A	276	GLN	0	0.011	-0.004	23.480	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	277	TYR	0	-0.051	-0.036	20.204	0.005	0.005	0.000	0.000	0.000	0.000
252	A	278	ILE	0	0.009	0.013	15.604	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	279	GLN	0	-0.018	0.008	16.457	0.036	0.036	0.000	0.000	0.000	0.000
254	A	280	PHE	0	0.011	-0.004	9.911	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	281	TRP	0	0.031	0.008	11.894	0.098	0.098	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.760	-0.863	5.058	-3.350	-3.291	-0.001	-0.001	-0.056	0.000
257	A	283	PRO	0	0.015	0.009	8.086	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	284	ALA	0	0.067	0.039	3.831	0.038	0.157	0.001	-0.021	-0.098	0.000
259	A	285	VAL	0	-0.023	-0.019	5.974	0.309	0.309	0.000	0.000	0.000	0.000
260	A	286	ALA	0	-0.015	-0.003	7.893	0.335	0.335	0.000	0.000	0.000	0.000
261	A	287	GLY	0	0.041	0.021	9.227	0.216	0.216	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.041	-0.053	5.937	0.183	0.183	0.000	0.000	0.000	0.000
263	A	289	ALA	0	0.009	-0.005	9.539	0.235	0.235	0.000	0.000	0.000	0.000
264	A	290	MET	0	-0.008	0.008	12.772	0.150	0.150	0.000	0.000	0.000	0.000
265	A	291	ASN	0	-0.005	-0.004	12.039	0.169	0.169	0.000	0.000	0.000	0.000
266	A	292	MET	0	-0.036	-0.016	11.881	0.077	0.077	0.000	0.000	0.000	0.000
267	A	293	LEU	0	0.020	-0.003	14.592	0.071	0.071	0.000	0.000	0.000	0.000
268	A	294	ALA	0	0.025	0.027	17.122	0.040	0.040	0.000	0.000	0.000	0.000
269	A	295	VAL	0	0.018	-0.002	16.189	0.038	0.038	0.000	0.000	0.000	0.000
270	A	296	ALA	0	-0.002	0.010	18.653	0.034	0.034	0.000	0.000	0.000	0.000
271	A	297	ALA	0	0.037	0.019	20.460	0.022	0.022	0.000	0.000	0.000	0.000
272	A	298	LEU	0	-0.010	0.006	20.388	0.018	0.018	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.930	-0.941	21.922	0.008	0.008	0.000	0.000	0.000	0.000
274	A	300	LYS	1	0.787	0.891	23.798	0.048	0.048	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.934	0.986	21.339	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	302	ASN	0	0.107	0.038	25.053	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.941	-0.942	26.690	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	304	GLN	0	-0.028	-0.018	22.872	0.012	0.012	0.000	0.000	0.000	0.000
279	A	305	ILE	0	-0.035	-0.004	21.607	0.001	0.001	0.000	0.000	0.000	0.000
280	A	306	LYS	1	0.888	0.938	23.805	0.035	0.035	0.000	0.000	0.000	0.000
281	A	307	ALA	0	0.037	0.007	24.327	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	308	GLY	0	-0.051	-0.034	24.656	0.015	0.015	0.000	0.000	0.000	0.000
283	A	309	LEU	0	-0.051	-0.013	19.881	0.022	0.022	0.000	0.000	0.000	0.000
284	A	310	ASN	0	-0.055	-0.039	17.586	0.009	0.009	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.025	-0.004	14.025	0.021	0.021	0.000	0.000	0.000	0.000
286	A	312	GLY	0	-0.010	-0.015	14.222	0.053	0.053	0.000	0.000	0.000	0.000
287	A	313	LEU	0	-0.009	0.020	8.623	0.079	0.079	0.000	0.000	0.000	0.000
288	A	314	PRO	0	-0.005	-0.026	8.735	0.046	0.046	0.000	0.000	0.000	0.000
289	A	315	GLY	0	0.049	0.029	11.631	-0.156	-0.156	0.000	0.000	0.000	0.000
290	A	316	TYR	0	0.004	-0.009	11.605	0.012	0.012	0.000	0.000	0.000	0.000
291	A	317	GLU	-1	-0.882	-0.942	14.456	0.086	0.086	0.000	0.000	0.000	0.000
292	A	318	SER	0	-0.012	-0.015	17.677	0.036	0.036	0.000	0.000	0.000	0.000
293	A	319	LEU	0	-0.005	0.016	17.987	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.029	-0.010	21.854	0.031	0.031	0.000	0.000	0.000	0.000
295	A	321	ALA	0	0.045	0.022	24.624	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	322	PRO	0	-0.048	-0.024	26.326	0.014	0.014	0.000	0.000	0.000	0.000
297	A	323	ASP	-1	-0.830	-0.912	29.438	-0.128	-0.128	0.000	0.000	0.000	0.000
298	A	324	ALA	0	-0.016	-0.011	31.297	0.001	0.001	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.070	-0.037	33.985	0.006	0.006	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.887	0.959	29.182	0.183	0.183	0.000	0.000	0.000	0.000
301	A	327	PRO	0	0.017	0.011	29.212	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	328	ASN	0	-0.068	-0.045	26.544	0.004	0.004	0.000	0.000	0.000	0.000
303	A	329	LEU	0	-0.011	0.011	23.905	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.022	-0.015	21.213	0.018	0.018	0.000	0.000	0.000	0.000
305	A	331	TYR	0	0.006	0.025	20.495	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.030	0.038	17.584	0.033	0.033	0.000	0.000	0.000	0.000
307	A	333	ALA	0	-0.029	-0.042	17.327	0.037	0.037	0.000	0.000	0.000	0.000
308	A	334	GLY	0	-0.001	0.002	16.642	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	335	TRP	0	-0.040	-0.018	14.702	-0.057	-0.057	0.000	0.000	0.000	0.000
310	A	336	VAL	0	-0.013	0.000	11.455	0.062	0.062	0.000	0.000	0.000	0.000
311	A	337	GLY	0	0.048	0.029	14.863	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	338	VAL	0	-0.037	-0.023	13.973	0.020	0.020	0.000	0.000	0.000	0.000
313	A	339	THR	0	0.079	0.022	17.305	0.022	0.022	0.000	0.000	0.000	0.000
314	A	340	LYS	1	0.819	0.911	17.735	0.174	0.174	0.000	0.000	0.000	0.000
315	A	341	GLU	-1	-0.803	-0.882	14.409	-0.286	-0.286	0.000	0.000	0.000	0.000
316	A	342	ASN	0	-0.043	-0.019	11.389	0.004	0.004	0.000	0.000	0.000	0.000
317	A	343	MET	0	-0.009	0.001	8.845	0.027	0.027	0.000	0.000	0.000	0.000
318	A	344	ASP	-1	-0.911	-0.951	5.134	-1.581	-1.437	-0.001	-0.002	-0.140	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)