FMO DATABASE

FMODB ID: R5658

Calculation Name: 2P5T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P5T

Chain ID: B

ChEMBL ID:

UniProt ID: Q97QZ2

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3135569.29759
FMO2-HF: Nuclear repulsion	3038540.166123
FMO2-HF: Total energy	-97029.131467
FMO2-MP2: Total energy	-97317.407507

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(B:3:ILE)

Summations of interaction energy for fragment #1(B:3:ILE)

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.
-6.225	-1.12	0.141	-2.376	-2.87	-0.007

Interaction energy analysis for fragmet #1(B:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.023

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	B	5	ASP	-1	-0.891	-0.932	2.782	-3.585	1.204	0.144	-2.326	-2.607	-0.007
4	B	6	TYR	0	-0.073	-0.047	4.799	0.136	0.146	-0.001	-0.011	0.002	0.000
5	B	7	THR	0	-0.011	-0.002	8.453	-0.070	-0.070	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.834	-0.951	10.700	0.074	0.074	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.094	-0.050	14.132	-0.039	-0.039	0.000	0.000	0.000	0.000
8	B	10	GLU	-1	-0.799	-0.900	10.437	0.502	0.502	0.000	0.000	0.000	0.000
9	B	11	PHE	0	0.024	0.023	14.138	-0.052	-0.052	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.954	0.966	15.644	-0.174	-0.174	0.000	0.000	0.000	0.000
11	B	13	HIS	0	0.002	0.028	16.710	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.006	-0.014	16.605	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	15	LEU	0	0.012	0.013	18.620	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.007	-0.009	20.745	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	17	ARG	1	0.933	0.969	17.581	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.035	-0.023	20.213	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	19	LEU	0	0.001	0.010	23.979	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	20	ARG	1	0.941	0.976	26.662	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	21	SER	0	-0.071	-0.048	25.031	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	LEU	0	-0.005	-0.005	25.475	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.013	0.011	29.422	0.000	0.000	0.000	0.000	0.000	0.000
22	B	24	ARG	1	0.883	0.938	30.906	0.017	0.017	0.000	0.000	0.000	0.000
23	B	25	GLY	0	-0.010	0.002	33.698	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.830	0.939	33.682	0.031	0.031	0.000	0.000	0.000	0.000
25	B	27	LYS	1	0.913	0.937	37.341	0.010	0.010	0.000	0.000	0.000	0.000
26	B	28	SER	0	-0.017	0.007	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	29	SER	0	0.014	0.000	39.222	0.000	0.000	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.945	0.963	40.815	0.002	0.002	0.000	0.000	0.000	0.000
29	B	31	GLN	0	-0.010	0.001	43.418	0.000	0.000	0.000	0.000	0.000	0.000
30	B	32	PRO	0	-0.006	0.023	37.840	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	ILE	0	0.056	0.030	38.403	0.000	0.000	0.000	0.000	0.000	0.000
32	B	34	ALA	0	-0.046	-0.019	33.875	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ILE	0	0.002	0.002	34.511	0.000	0.000	0.000	0.000	0.000	0.000
34	B	36	LEU	0	-0.018	-0.004	30.256	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.005	0.019	30.116	0.002	0.002	0.000	0.000	0.000	0.000
36	B	38	GLY	0	0.008	-0.003	30.361	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	39	GLY	0	0.024	-0.004	31.659	0.002	0.002	0.000	0.000	0.000	0.000
38	B	40	GLN	0	-0.061	-0.040	30.616	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	41	SER	0	-0.039	-0.008	26.305	0.003	0.003	0.000	0.000	0.000	0.000
40	B	42	GLY	0	0.033	0.034	28.741	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ALA	0	0.039	0.018	31.065	0.005	0.005	0.000	0.000	0.000	0.000
42	B	44	GLY	0	0.010	0.008	32.509	0.005	0.005	0.000	0.000	0.000	0.000
43	B	45	LYS	1	1.024	1.001	27.486	0.099	0.099	0.000	0.000	0.000	0.000
44	B	46	THR	0	-0.001	0.000	30.677	0.004	0.004	0.000	0.000	0.000	0.000
45	B	47	THR	0	-0.026	-0.011	33.150	0.004	0.004	0.000	0.000	0.000	0.000
46	B	48	ILE	0	0.038	0.009	34.910	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	HIS	0	0.007	0.010	29.546	0.010	0.010	0.000	0.000	0.000	0.000
48	B	50	ARG	1	0.894	0.952	35.080	0.052	0.052	0.000	0.000	0.000	0.000
49	B	51	ILE	0	-0.035	0.000	38.239	0.003	0.003	0.000	0.000	0.000	0.000
50	B	52	LYS	1	0.929	0.951	37.101	0.038	0.038	0.000	0.000	0.000	0.000
51	B	53	GLN	0	0.009	0.014	35.033	0.006	0.006	0.000	0.000	0.000	0.000
52	B	54	LYS	1	0.923	0.959	38.606	0.035	0.035	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.918	-0.962	41.927	-0.029	-0.029	0.000	0.000	0.000	0.000
54	B	56	PHE	0	0.000	0.006	39.812	0.002	0.002	0.000	0.000	0.000	0.000
55	B	57	GLN	0	-0.037	-0.016	41.958	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	GLY	0	-0.003	0.008	39.014	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ASN	0	-0.007	-0.011	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	60	ILE	0	0.026	0.007	34.766	0.001	0.001	0.000	0.000	0.000	0.000
59	B	61	VAL	0	-0.031	-0.010	29.825	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	62	ILE	0	-0.005	0.004	28.657	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.024	-0.015	24.712	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	ASP	-1	-0.795	-0.915	24.026	-0.123	-0.123	0.000	0.000	0.000	0.000
63	B	65	GLY	0	-0.028	-0.020	21.096	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.877	-0.937	19.342	-0.191	-0.191	0.000	0.000	0.000	0.000
65	B	67	SER	0	-0.041	-0.024	19.155	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	68	PHE	0	-0.052	-0.033	18.368	0.000	0.000	0.000	0.000	0.000	0.000
67	B	69	ARG	1	0.894	0.947	14.490	0.293	0.293	0.000	0.000	0.000	0.000
68	B	70	SER	0	0.029	0.006	14.044	-0.037	-0.037	0.000	0.000	0.000	0.000
69	B	71	GLN	0	-0.072	-0.026	14.265	0.014	0.014	0.000	0.000	0.000	0.000
70	B	72	HIS	0	0.032	0.033	7.070	0.047	0.047	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.028	-0.020	9.028	-0.079	-0.079	0.000	0.000	0.000	0.000
72	B	74	HIS	1	0.929	0.966	5.450	-0.262	-0.262	0.000	0.000	0.000	0.000
73	B	75	TYR	0	0.038	0.028	7.303	-0.338	-0.338	0.000	0.000	0.000	0.000
74	B	76	LEU	0	0.005	0.002	9.998	-0.078	-0.078	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.904	-0.960	5.504	-0.549	-0.549	0.000	0.000	0.000	0.000
76	B	78	LEU	0	-0.003	-0.001	4.684	-0.148	-0.009	-0.001	-0.027	-0.111	0.000
77	B	79	GLN	0	-0.018	-0.003	7.814	0.179	0.179	0.000	0.000	0.000	0.000
78	B	80	GLN	0	-0.112	-0.049	10.073	0.136	0.136	0.000	0.000	0.000	0.000
79	B	81	GLU	-1	-0.887	-0.951	5.403	-1.849	-1.849	0.000	0.000	0.000	0.000
80	B	82	TYR	0	-0.038	-0.010	5.722	0.304	0.304	0.000	0.000	0.000	0.000
81	B	83	GLY	0	0.000	0.001	10.993	0.028	0.028	0.000	0.000	0.000	0.000
82	B	84	LYS	1	0.939	0.955	14.314	0.293	0.293	0.000	0.000	0.000	0.000
83	B	85	ASP	-1	-0.915	-0.946	12.036	-0.355	-0.355	0.000	0.000	0.000	0.000
84	B	86	SER	0	0.072	0.038	9.701	-0.036	-0.036	0.000	0.000	0.000	0.000
85	B	87	VAL	0	-0.052	-0.016	10.475	-0.030	-0.030	0.000	0.000	0.000	0.000
86	B	88	GLU	-1	-0.873	-0.961	10.909	-0.314	-0.314	0.000	0.000	0.000	0.000
87	B	89	TYR	0	0.006	0.018	4.108	-0.169	-0.002	-0.001	-0.012	-0.154	0.000
88	B	90	THR	0	-0.013	-0.011	8.313	0.055	0.055	0.000	0.000	0.000	0.000
89	B	91	LYS	1	0.869	0.935	11.216	0.268	0.268	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.863	-0.927	10.303	-0.156	-0.156	0.000	0.000	0.000	0.000
91	B	93	PHE	0	0.023	0.015	11.215	0.063	0.063	0.000	0.000	0.000	0.000
92	B	94	ALA	0	-0.027	-0.027	13.020	0.050	0.050	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.013	-0.012	16.013	0.031	0.031	0.000	0.000	0.000	0.000
94	B	96	LYS	1	1.059	1.023	15.231	0.057	0.057	0.000	0.000	0.000	0.000
95	B	97	MET	0	0.012	0.034	16.916	0.032	0.032	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.011	-0.013	18.941	0.013	0.013	0.000	0.000	0.000	0.000
97	B	99	GLU	-1	-0.929	-0.955	20.430	-0.025	-0.025	0.000	0.000	0.000	0.000
98	B	100	SER	0	-0.006	-0.001	20.315	0.014	0.014	0.000	0.000	0.000	0.000
99	B	101	LEU	0	-0.043	-0.018	22.636	0.009	0.009	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.045	0.022	24.922	0.005	0.005	0.000	0.000	0.000	0.000
101	B	103	THR	0	-0.005	0.011	25.323	0.006	0.006	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.949	0.971	26.790	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	105	LEU	0	0.008	-0.008	28.199	0.003	0.003	0.000	0.000	0.000	0.000
104	B	106	SER	0	-0.006	-0.020	30.196	0.002	0.002	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.079	-0.049	31.063	0.003	0.003	0.000	0.000	0.000	0.000
106	B	108	LEU	0	-0.087	-0.043	31.260	0.002	0.002	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.058	0.052	34.718	0.000	0.000	0.000	0.000	0.000	0.000
108	B	110	TYR	0	0.012	0.011	33.017	0.001	0.001	0.000	0.000	0.000	0.000
109	B	111	ASN	0	0.053	0.048	35.683	0.000	0.000	0.000	0.000	0.000	0.000
110	B	112	LEU	0	-0.030	-0.012	30.638	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	113	LEU	0	0.015	0.017	32.035	0.001	0.001	0.000	0.000	0.000	0.000
112	B	114	ILE	0	-0.005	-0.015	26.888	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	115	GLU	-1	-0.794	-0.921	25.876	-0.087	-0.087	0.000	0.000	0.000	0.000
114	B	116	GLY	0	0.005	0.012	26.094	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	117	THR	0	-0.069	-0.042	23.103	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	118	LEU	0	0.047	0.006	26.003	0.002	0.002	0.000	0.000	0.000	0.000
117	B	119	ARG	1	0.954	1.003	20.954	0.134	0.134	0.000	0.000	0.000	0.000
118	B	120	THR	0	0.000	-0.005	25.172	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	121	VAL	0	0.023	0.010	27.760	0.002	0.002	0.000	0.000	0.000	0.000
120	B	122	ASP	-1	-0.888	-0.946	26.723	-0.062	-0.062	0.000	0.000	0.000	0.000
121	B	123	VAL	0	0.020	0.008	23.339	0.005	0.005	0.000	0.000	0.000	0.000
122	B	124	PRO	0	0.034	0.048	26.611	0.005	0.005	0.000	0.000	0.000	0.000
123	B	125	LYS	1	0.995	1.017	29.620	0.040	0.040	0.000	0.000	0.000	0.000
124	B	126	LYS	1	0.930	0.943	27.949	0.037	0.037	0.000	0.000	0.000	0.000
125	B	127	THR	0	-0.018	-0.037	27.693	0.003	0.003	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.046	0.002	29.651	0.004	0.004	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.007	0.002	32.939	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	LEU	0	-0.015	-0.006	28.481	0.004	0.004	0.000	0.000	0.000	0.000
129	B	131	LEU	0	-0.045	-0.014	31.204	0.003	0.003	0.000	0.000	0.000	0.000
130	B	132	LYS	1	1.029	1.011	33.921	0.020	0.020	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.034	-0.012	35.441	0.001	0.001	0.000	0.000	0.000	0.000
132	B	134	LYS	1	0.843	0.935	30.715	0.009	0.009	0.000	0.000	0.000	0.000
133	B	135	GLY	0	-0.009	0.015	36.797	0.001	0.001	0.000	0.000	0.000	0.000
134	B	136	TYR	0	-0.099	-0.065	34.868	0.001	0.001	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.839	-0.911	38.812	-0.022	-0.022	0.000	0.000	0.000	0.000
136	B	138	VAL	0	-0.028	-0.030	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	139	GLN	0	-0.039	-0.031	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	140	LEU	0	-0.024	-0.004	34.340	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	141	ALA	0	-0.006	-0.014	35.637	0.002	0.002	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.007	0.000	34.855	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	143	ILE	0	-0.034	-0.009	33.894	0.003	0.003	0.000	0.000	0.000	0.000
142	B	144	ALA	0	0.001	-0.004	36.107	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	145	THR	0	-0.016	-0.018	37.643	0.001	0.001	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.862	0.919	38.745	0.043	0.043	0.000	0.000	0.000	0.000
145	B	147	PRO	0	0.008	-0.004	36.195	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	148	GLU	-1	-0.905	-0.931	35.629	-0.072	-0.072	0.000	0.000	0.000	0.000
147	B	149	LEU	0	0.030	0.011	36.319	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	150	SER	0	-0.038	-0.006	32.494	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	151	TYR	0	0.020	-0.008	31.727	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	152	LEU	0	0.011	0.024	32.230	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	153	SER	0	-0.022	-0.025	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	154	THR	0	-0.038	-0.053	27.161	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.001	0.001	28.477	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	156	ILE	0	-0.009	0.012	30.579	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.862	0.927	26.654	0.105	0.105	0.000	0.000	0.000	0.000
156	B	158	TYR	0	-0.041	-0.030	23.174	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	159	GLU	-1	-0.863	-0.921	26.869	-0.125	-0.125	0.000	0.000	0.000	0.000
158	B	160	GLU	-1	-0.914	-0.966	29.110	-0.091	-0.091	0.000	0.000	0.000	0.000
159	B	161	LEU	0	-0.119	-0.082	22.093	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	162	TYR	0	0.014	0.022	23.580	-0.020	-0.020	0.000	0.000	0.000	0.000
161	B	163	ILE	0	-0.021	0.003	25.507	0.002	0.002	0.000	0.000	0.000	0.000
162	B	164	ILE	0	-0.081	-0.030	23.386	0.001	0.001	0.000	0.000	0.000	0.000
163	B	165	ASN	0	0.017	0.013	18.822	0.002	0.002	0.000	0.000	0.000	0.000
164	B	166	PRO	0	0.026	0.008	21.711	-0.010	-0.010	0.000	0.000	0.000	0.000
165	B	167	ASN	0	-0.026	-0.006	16.459	0.005	0.005	0.000	0.000	0.000	0.000
166	B	168	GLN	0	-0.012	-0.006	17.281	-0.012	-0.012	0.000	0.000	0.000	0.000
167	B	176	HIS	0	0.093	0.020	22.889	0.006	0.006	0.000	0.000	0.000	0.000
168	B	177	HIS	0	-0.029	-0.008	20.525	0.016	0.016	0.000	0.000	0.000	0.000
169	B	178	ASP	-1	-0.711	-0.855	25.595	-0.094	-0.094	0.000	0.000	0.000	0.000
170	B	179	PHE	0	0.009	0.023	28.577	0.008	0.008	0.000	0.000	0.000	0.000
171	B	180	ILE	0	-0.009	-0.017	26.607	0.000	0.000	0.000	0.000	0.000	0.000
172	B	181	VAL	0	0.014	0.013	31.029	0.003	0.003	0.000	0.000	0.000	0.000
173	B	182	ASN	0	0.027	0.008	34.357	0.006	0.006	0.000	0.000	0.000	0.000
174	B	183	HIS	0	0.068	0.040	28.790	0.005	0.005	0.000	0.000	0.000	0.000
175	B	184	LEU	0	-0.055	-0.027	32.074	0.002	0.002	0.000	0.000	0.000	0.000
176	B	185	VAL	0	0.023	0.025	33.922	0.003	0.003	0.000	0.000	0.000	0.000
177	B	186	ASP	-1	-0.911	-0.948	35.404	-0.046	-0.046	0.000	0.000	0.000	0.000
178	B	187	ASN	0	-0.068	-0.060	30.749	0.006	0.006	0.000	0.000	0.000	0.000
179	B	188	THR	0	-0.023	-0.017	34.897	0.002	0.002	0.000	0.000	0.000	0.000
180	B	189	ARG	1	0.938	0.977	37.412	0.039	0.039	0.000	0.000	0.000	0.000
181	B	190	LYS	1	0.964	0.983	36.847	0.040	0.040	0.000	0.000	0.000	0.000
182	B	191	LEU	0	-0.046	-0.026	33.205	0.002	0.002	0.000	0.000	0.000	0.000
183	B	192	GLU	-1	-0.793	-0.866	37.564	-0.031	-0.031	0.000	0.000	0.000	0.000
184	B	193	GLU	-1	-0.901	-0.956	41.147	-0.028	-0.028	0.000	0.000	0.000	0.000
185	B	194	LEU	0	-0.130	-0.066	36.892	0.002	0.002	0.000	0.000	0.000	0.000
186	B	195	ALA	0	0.006	0.007	40.547	0.001	0.001	0.000	0.000	0.000	0.000
187	B	196	ILE	0	-0.091	-0.038	35.321	0.001	0.001	0.000	0.000	0.000	0.000
188	B	197	PHE	0	-0.050	-0.033	33.956	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	198	GLU	-1	-0.900	-0.936	39.653	-0.019	-0.019	0.000	0.000	0.000	0.000
190	B	199	ARG	1	0.816	0.884	41.580	0.027	0.027	0.000	0.000	0.000	0.000
191	B	200	ILE	0	0.017	0.011	39.628	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	201	GLN	0	0.047	0.043	40.233	0.000	0.000	0.000	0.000	0.000	0.000
193	B	202	ILE	0	0.006	0.019	39.726	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	203	TYR	0	-0.057	-0.065	39.220	0.002	0.002	0.000	0.000	0.000	0.000
195	B	204	GLN	0	0.090	0.039	40.105	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	205	ARG	1	0.870	0.919	35.497	0.068	0.068	0.000	0.000	0.000	0.000
197	B	206	ASP	-1	-0.854	-0.843	40.613	-0.041	-0.041	0.000	0.000	0.000	0.000
198	B	207	ARG	1	0.835	0.886	41.183	0.041	0.041	0.000	0.000	0.000	0.000
199	B	208	SER	0	-0.007	-0.048	42.966	0.002	0.002	0.000	0.000	0.000	0.000
200	B	209	CYS	0	-0.065	-0.032	43.898	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	210	VAL	0	0.006	0.006	44.623	0.002	0.002	0.000	0.000	0.000	0.000
202	B	211	TYR	0	0.020	0.012	43.638	0.001	0.001	0.000	0.000	0.000	0.000
203	B	212	ASP	-1	-0.701	-0.835	44.532	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	213	SER	0	-0.010	-0.004	44.272	0.002	0.002	0.000	0.000	0.000	0.000
205	B	214	LYS	1	0.899	0.956	46.323	0.021	0.021	0.000	0.000	0.000	0.000
206	B	215	GLU	-1	-0.948	-0.963	48.603	-0.021	-0.021	0.000	0.000	0.000	0.000
207	B	216	ASN	0	-0.033	-0.023	48.649	0.000	0.000	0.000	0.000	0.000	0.000
208	B	217	THR	0	0.018	0.001	50.078	0.001	0.001	0.000	0.000	0.000	0.000
209	B	218	THR	0	0.002	0.004	48.897	0.000	0.000	0.000	0.000	0.000	0.000
210	B	219	SER	0	-0.033	-0.019	44.404	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	220	ALA	0	0.024	-0.018	41.736	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	221	ALA	0	-0.039	-0.033	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	222	ASP	-1	-0.839	-0.920	41.946	-0.035	-0.035	0.000	0.000	0.000	0.000
214	B	223	VAL	0	0.025	0.014	44.488	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.035	-0.015	38.077	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	225	GLN	0	0.010	0.002	41.931	0.000	0.000	0.000	0.000	0.000	0.000
217	B	226	GLU	-1	-0.909	-0.941	43.148	-0.034	-0.034	0.000	0.000	0.000	0.000
218	B	227	LEU	0	-0.008	0.001	42.215	0.000	0.000	0.000	0.000	0.000	0.000
219	B	228	PHE	0	-0.090	-0.031	36.674	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	229	PHE	0	-0.057	-0.057	39.758	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	230	GLY	0	0.059	0.059	44.301	0.001	0.001	0.000	0.000	0.000	0.000
222	B	231	GLU	-1	-0.941	-0.970	46.507	-0.036	-0.036	0.000	0.000	0.000	0.000
223	B	232	TRP	0	-0.029	-0.027	41.594	0.000	0.000	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.018	-0.002	47.000	0.002	0.002	0.000	0.000	0.000	0.000
225	B	234	GLN	0	0.025	-0.012	48.526	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	235	VAL	0	0.028	0.007	45.930	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	236	GLU	-1	-0.836	-0.912	43.670	-0.048	-0.048	0.000	0.000	0.000	0.000
228	B	237	LYS	1	0.969	0.971	44.371	0.035	0.035	0.000	0.000	0.000	0.000
229	B	238	GLU	-1	-0.912	-0.932	46.389	-0.042	-0.042	0.000	0.000	0.000	0.000
230	B	239	MET	0	-0.059	-0.043	41.498	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	240	LEU	0	0.006	0.000	40.825	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	241	GLN	0	0.036	0.029	42.284	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	242	VAL	0	-0.031	-0.011	41.135	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	243	GLY	0	0.002	-0.003	38.859	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.900	-0.949	38.872	-0.056	-0.056	0.000	0.000	0.000	0.000
236	B	245	LYS	1	0.905	0.941	41.053	0.048	0.048	0.000	0.000	0.000	0.000
237	B	246	ARG	1	0.902	0.945	37.756	0.059	0.059	0.000	0.000	0.000	0.000
238	B	247	LEU	0	0.046	0.027	33.449	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	248	ASN	0	0.035	0.011	36.499	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	249	GLU	-1	-0.969	-0.981	38.742	-0.059	-0.059	0.000	0.000	0.000	0.000
241	B	250	LEU	0	-0.061	-0.032	32.469	0.000	0.000	0.000	0.000	0.000	0.000
242	B	251	LEU	0	-0.035	0.010	33.697	-0.006	-0.006	0.000	0.000	0.000	0.000
243	B	252	GLU	-1	-0.972	-0.984	35.689	-0.065	-0.065	0.000	0.000	0.000	0.000
244	B	253	LYS	1	0.873	0.952	31.891	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ILE)