FMO DATABASE

FMODB ID: K3J33

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	OptAll
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	-3147548.223843
FMO2-HF: Nuclear repulsion	3050516.29711
FMO2-HF: Total energy	-97031.926733
FMO2-MP2: Total energy	-97320.148684

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.
-5.489	-0.987	0.851	-2.116	-3.237	-0.014

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 : -0.008 / q_NPA : -0.009

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	-0.895	-0.943	2.626	-3.528	0.685	0.854	-2.072	-2.995	-0.014
4	B	6	TYR	0	-0.090	-0.073	4.791	0.156	0.172	-0.001	-0.013	-0.002	0.000
5	B	7	THR	0	0.017	-0.015	8.432	-0.092	-0.092	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.766	-0.876	11.276	0.050	0.050	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.007	0.000	14.006	-0.045	-0.045	0.000	0.000	0.000	0.000
8	B	10	GLU	-1	-0.807	-0.880	9.623	0.548	0.548	0.000	0.000	0.000	0.000
9	B	11	PHE	0	-0.007	0.008	13.814	-0.058	-0.058	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.836	0.885	15.332	-0.155	-0.155	0.000	0.000	0.000	0.000
11	B	13	HIS	0	-0.010	0.008	16.088	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	14	ALA	0	0.011	0.006	15.897	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	15	LEU	0	0.013	0.002	17.975	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.005	-0.004	20.682	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	17	ARG	1	0.915	0.952	16.292	0.028	0.028	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.038	0.017	19.270	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	19	LEU	0	0.004	0.002	23.328	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	20	ARG	1	0.939	0.973	26.138	0.000	0.000	0.000	0.000	0.000	0.000
19	B	21	SER	0	-0.064	-0.048	25.044	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	22	LEU	0	0.006	-0.007	25.674	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.021	0.005	28.931	0.000	0.000	0.000	0.000	0.000	0.000
22	B	24	ARG	1	0.888	0.952	30.343	0.022	0.022	0.000	0.000	0.000	0.000
23	B	25	GLY	0	0.002	0.000	33.016	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.800	0.923	33.118	0.036	0.036	0.000	0.000	0.000	0.000
25	B	27	LYS	1	0.910	0.934	36.723	0.015	0.015	0.000	0.000	0.000	0.000
26	B	28	SER	0	0.019	0.026	38.221	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	29	SER	0	0.015	0.005	39.339	0.001	0.001	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.948	0.964	41.298	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	GLN	0	-0.021	-0.007	43.629	0.000	0.000	0.000	0.000	0.000	0.000
30	B	32	PRO	0	-0.012	0.020	38.156	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	ILE	0	0.043	0.020	39.107	0.000	0.000	0.000	0.000	0.000	0.000
32	B	34	ALA	0	-0.022	-0.014	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ILE	0	-0.001	0.006	34.638	0.000	0.000	0.000	0.000	0.000	0.000
34	B	36	LEU	0	-0.013	-0.002	30.190	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	37	LEU	0	-0.003	0.001	30.461	0.003	0.003	0.000	0.000	0.000	0.000
36	B	38	GLY	0	0.004	-0.007	30.896	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	39	GLY	0	0.037	0.014	31.977	0.004	0.004	0.000	0.000	0.000	0.000
38	B	40	GLN	0	-0.058	-0.034	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	41	SER	0	-0.069	-0.052	25.657	0.002	0.002	0.000	0.000	0.000	0.000
40	B	42	GLY	0	0.060	0.036	28.367	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ALA	0	0.006	0.009	30.802	0.005	0.005	0.000	0.000	0.000	0.000
42	B	44	GLY	0	0.042	0.029	32.269	0.005	0.005	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.944	0.963	27.810	0.103	0.103	0.000	0.000	0.000	0.000
44	B	46	THR	0	-0.001	-0.008	30.829	0.005	0.005	0.000	0.000	0.000	0.000
45	B	47	THR	0	-0.026	-0.018	33.239	0.005	0.005	0.000	0.000	0.000	0.000
46	B	48	ILE	0	0.040	0.019	35.187	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	HIS	0	-0.022	-0.020	29.706	0.009	0.009	0.000	0.000	0.000	0.000
48	B	50	ARG	1	0.918	0.955	34.886	0.055	0.055	0.000	0.000	0.000	0.000
49	B	51	ILE	0	-0.021	0.009	37.859	0.003	0.003	0.000	0.000	0.000	0.000
50	B	52	LYS	1	0.846	0.902	37.055	0.041	0.041	0.000	0.000	0.000	0.000
51	B	53	GLN	0	-0.020	-0.014	34.646	0.006	0.006	0.000	0.000	0.000	0.000
52	B	54	LYS	1	0.915	0.952	38.277	0.035	0.035	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.853	-0.898	41.563	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	56	PHE	0	0.026	-0.002	39.734	0.002	0.002	0.000	0.000	0.000	0.000
55	B	57	GLN	0	-0.066	-0.024	41.608	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	GLY	0	0.053	0.041	38.426	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ASN	0	-0.021	-0.014	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	60	ILE	0	0.031	0.018	34.995	0.001	0.001	0.000	0.000	0.000	0.000
59	B	61	VAL	0	-0.024	0.000	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	62	ILE	0	-0.005	0.002	28.557	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.027	-0.020	25.024	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	ASP	-1	-0.718	-0.849	23.427	-0.139	-0.139	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.015	-0.002	21.451	0.003	0.003	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.825	-0.883	19.111	-0.224	-0.224	0.000	0.000	0.000	0.000
65	B	67	SER	0	-0.034	-0.043	18.693	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	68	PHE	0	-0.054	-0.036	17.943	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	69	ARG	1	0.877	0.929	14.260	0.292	0.292	0.000	0.000	0.000	0.000
68	B	70	SER	0	0.039	0.017	13.442	-0.058	-0.058	0.000	0.000	0.000	0.000
69	B	71	GLN	0	-0.061	-0.031	14.362	0.035	0.035	0.000	0.000	0.000	0.000
70	B	72	HIS	0	0.029	0.023	6.338	0.190	0.190	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.048	-0.034	8.869	-0.057	-0.057	0.000	0.000	0.000	0.000
72	B	74	HIS	1	0.849	0.925	5.052	-0.186	-0.186	0.000	0.000	0.000	0.000
73	B	75	TYR	0	0.053	0.035	6.817	-0.379	-0.379	0.000	0.000	0.000	0.000
74	B	76	LEU	0	0.025	0.015	9.572	-0.039	-0.039	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.903	-0.953	5.174	-0.595	-0.595	0.000	0.000	0.000	0.000
76	B	78	LEU	0	0.013	0.003	4.508	-0.077	0.081	-0.001	-0.027	-0.130	0.000
77	B	79	GLN	0	-0.043	-0.028	7.423	0.184	0.184	0.000	0.000	0.000	0.000
78	B	80	GLN	0	-0.075	-0.045	9.576	0.176	0.176	0.000	0.000	0.000	0.000
79	B	81	GLU	-1	-0.917	-0.942	4.734	-1.562	-1.447	-0.001	-0.004	-0.110	0.000
80	B	82	TYR	0	-0.021	-0.009	5.003	0.231	0.231	0.000	0.000	0.000	0.000
81	B	83	GLY	0	0.024	0.011	10.459	0.011	0.011	0.000	0.000	0.000	0.000
82	B	84	LYS	1	0.860	0.910	13.748	0.333	0.333	0.000	0.000	0.000	0.000
83	B	85	ASP	-1	-0.862	-0.915	11.466	-0.351	-0.351	0.000	0.000	0.000	0.000
84	B	86	SER	0	0.042	0.020	9.354	-0.028	-0.028	0.000	0.000	0.000	0.000
85	B	87	VAL	0	-0.061	-0.003	10.377	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	88	GLU	-1	-0.851	-0.944	11.311	-0.347	-0.347	0.000	0.000	0.000	0.000
87	B	89	TYR	0	-0.042	-0.009	5.050	-0.025	-0.025	0.000	0.000	0.000	0.000
88	B	90	THR	0	-0.049	-0.044	8.284	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	91	LYS	1	0.803	0.884	10.971	0.298	0.298	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.826	-0.887	10.930	-0.186	-0.186	0.000	0.000	0.000	0.000
91	B	93	PHE	0	0.028	0.021	11.283	0.066	0.066	0.000	0.000	0.000	0.000
92	B	94	ALA	0	-0.006	-0.012	13.185	0.055	0.055	0.000	0.000	0.000	0.000
93	B	95	GLY	0	0.002	0.003	16.107	0.032	0.032	0.000	0.000	0.000	0.000
94	B	96	LYS	1	0.914	0.935	14.910	0.112	0.112	0.000	0.000	0.000	0.000
95	B	97	MET	0	-0.020	0.027	17.270	0.036	0.036	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.019	0.007	18.954	0.018	0.018	0.000	0.000	0.000	0.000
97	B	99	GLU	-1	-0.811	-0.885	19.379	-0.068	-0.068	0.000	0.000	0.000	0.000
98	B	100	SER	0	-0.020	-0.004	20.089	0.018	0.018	0.000	0.000	0.000	0.000
99	B	101	LEU	0	-0.037	-0.018	22.631	0.010	0.010	0.000	0.000	0.000	0.000
100	B	102	VAL	0	0.033	0.019	24.913	0.006	0.006	0.000	0.000	0.000	0.000
101	B	103	THR	0	0.004	0.015	25.337	0.006	0.006	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.940	0.979	26.781	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	105	LEU	0	0.016	-0.004	28.109	0.004	0.004	0.000	0.000	0.000	0.000
104	B	106	SER	0	0.023	0.001	30.318	0.003	0.003	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.082	-0.053	30.781	0.002	0.002	0.000	0.000	0.000	0.000
106	B	108	LEU	0	-0.086	-0.040	31.611	0.004	0.004	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.055	0.036	34.941	0.001	0.001	0.000	0.000	0.000	0.000
108	B	110	TYR	0	0.000	0.010	32.951	0.001	0.001	0.000	0.000	0.000	0.000
109	B	111	ASN	0	0.045	0.036	35.421	0.000	0.000	0.000	0.000	0.000	0.000
110	B	112	LEU	0	-0.036	-0.021	30.962	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	113	LEU	0	0.024	0.016	32.056	0.001	0.001	0.000	0.000	0.000	0.000
112	B	114	ILE	0	0.004	0.001	27.026	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	115	GLU	-1	-0.757	-0.875	25.729	-0.090	-0.090	0.000	0.000	0.000	0.000
114	B	116	GLY	0	0.014	0.026	26.047	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	117	THR	0	-0.045	-0.026	23.186	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	118	LEU	0	0.029	-0.006	26.214	0.000	0.000	0.000	0.000	0.000	0.000
117	B	119	ARG	1	0.898	0.978	21.045	0.145	0.145	0.000	0.000	0.000	0.000
118	B	120	THR	0	-0.027	-0.016	25.278	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	121	VAL	0	0.055	0.026	28.051	0.002	0.002	0.000	0.000	0.000	0.000
120	B	122	ASP	-1	-0.873	-0.937	26.426	-0.075	-0.075	0.000	0.000	0.000	0.000
121	B	123	VAL	0	0.041	0.013	23.697	0.005	0.005	0.000	0.000	0.000	0.000
122	B	124	PRO	0	0.016	0.015	26.930	0.004	0.004	0.000	0.000	0.000	0.000
123	B	125	LYS	1	0.982	1.011	29.907	0.052	0.052	0.000	0.000	0.000	0.000
124	B	126	LYS	1	0.869	0.920	28.243	0.044	0.044	0.000	0.000	0.000	0.000
125	B	127	THR	0	-0.004	-0.011	27.741	0.004	0.004	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.033	0.012	29.743	0.004	0.004	0.000	0.000	0.000	0.000
127	B	129	GLN	0	0.031	0.016	33.079	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	LEU	0	-0.022	-0.011	28.399	0.004	0.004	0.000	0.000	0.000	0.000
129	B	131	LEU	0	-0.018	-0.002	31.444	0.003	0.003	0.000	0.000	0.000	0.000
130	B	132	LYS	1	0.893	0.927	33.913	0.029	0.029	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.017	-0.014	35.469	0.002	0.002	0.000	0.000	0.000	0.000
132	B	134	LYS	1	0.787	0.895	31.737	0.018	0.018	0.000	0.000	0.000	0.000
133	B	135	GLY	0	-0.007	0.003	36.953	0.001	0.001	0.000	0.000	0.000	0.000
134	B	136	TYR	0	-0.082	-0.059	35.208	0.001	0.001	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.844	-0.899	39.184	-0.027	-0.027	0.000	0.000	0.000	0.000
136	B	138	VAL	0	-0.019	-0.017	35.439	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	139	GLN	0	-0.060	-0.048	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	140	LEU	0	-0.012	0.006	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	141	ALA	0	-0.018	-0.008	35.707	0.003	0.003	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.016	0.008	35.035	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	143	ILE	0	-0.064	-0.036	33.712	0.003	0.003	0.000	0.000	0.000	0.000
142	B	144	ALA	0	-0.006	-0.007	35.979	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	145	THR	0	0.000	-0.005	37.958	0.002	0.002	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.849	0.926	39.034	0.044	0.044	0.000	0.000	0.000	0.000
145	B	147	PRO	0	-0.013	-0.006	35.787	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	148	GLU	-1	-0.886	-0.941	35.448	-0.074	-0.074	0.000	0.000	0.000	0.000
147	B	149	LEU	0	0.012	0.009	36.286	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	150	SER	0	-0.066	-0.023	31.744	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	151	TYR	0	0.009	-0.008	31.547	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	152	LEU	0	0.051	0.036	31.801	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	153	SER	0	-0.023	-0.025	33.071	0.000	0.000	0.000	0.000	0.000	0.000
152	B	154	THR	0	-0.044	-0.057	26.863	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	155	LEU	0	-0.016	0.003	28.364	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	156	ILE	0	-0.023	0.004	29.943	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.784	0.869	26.344	0.104	0.104	0.000	0.000	0.000	0.000
156	B	158	TYR	0	-0.021	-0.007	22.940	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	159	GLU	-1	-0.827	-0.927	26.082	-0.120	-0.120	0.000	0.000	0.000	0.000
158	B	160	GLU	-1	-0.859	-0.919	28.418	-0.092	-0.092	0.000	0.000	0.000	0.000
159	B	161	LEU	0	-0.077	-0.045	22.522	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	162	TYR	0	-0.013	0.000	23.732	-0.013	-0.013	0.000	0.000	0.000	0.000
161	B	163	ILE	0	-0.033	-0.012	25.084	0.000	0.000	0.000	0.000	0.000	0.000
162	B	164	ILE	0	-0.086	-0.024	23.075	0.003	0.003	0.000	0.000	0.000	0.000
163	B	165	ASN	0	0.017	-0.003	17.826	0.009	0.009	0.000	0.000	0.000	0.000
164	B	166	PRO	0	0.037	0.021	21.237	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	167	ASN	0	-0.047	-0.003	15.939	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	168	GLN	0	-0.048	-0.021	16.625	-0.033	-0.033	0.000	0.000	0.000	0.000
167	B	176	HIS	0	0.146	0.088	23.190	0.000	0.000	0.000	0.000	0.000	0.000
168	B	177	HIS	0	-0.007	-0.013	20.393	0.021	0.021	0.000	0.000	0.000	0.000
169	B	178	ASP	-1	-0.701	-0.831	25.593	-0.098	-0.098	0.000	0.000	0.000	0.000
170	B	179	PHE	0	-0.004	0.017	27.896	0.007	0.007	0.000	0.000	0.000	0.000
171	B	180	ILE	0	-0.009	-0.017	26.349	0.000	0.000	0.000	0.000	0.000	0.000
172	B	181	VAL	0	0.025	0.021	30.918	0.003	0.003	0.000	0.000	0.000	0.000
173	B	182	ASN	0	0.045	0.024	34.685	0.004	0.004	0.000	0.000	0.000	0.000
174	B	183	HIS	0	0.042	0.021	29.604	0.004	0.004	0.000	0.000	0.000	0.000
175	B	184	LEU	0	-0.033	-0.003	32.572	0.002	0.002	0.000	0.000	0.000	0.000
176	B	185	VAL	0	0.025	0.031	33.912	0.003	0.003	0.000	0.000	0.000	0.000
177	B	186	ASP	-1	-0.867	-0.935	36.128	-0.048	-0.048	0.000	0.000	0.000	0.000
178	B	187	ASN	0	-0.073	-0.059	30.959	0.005	0.005	0.000	0.000	0.000	0.000
179	B	188	THR	0	-0.043	-0.033	35.005	0.002	0.002	0.000	0.000	0.000	0.000
180	B	189	ARG	1	0.877	0.932	37.367	0.044	0.044	0.000	0.000	0.000	0.000
181	B	190	LYS	1	0.812	0.881	36.896	0.043	0.043	0.000	0.000	0.000	0.000
182	B	191	LEU	0	-0.080	-0.043	33.286	0.002	0.002	0.000	0.000	0.000	0.000
183	B	192	GLU	-1	-0.781	-0.850	37.651	-0.035	-0.035	0.000	0.000	0.000	0.000
184	B	193	GLU	-1	-0.804	-0.891	41.273	-0.036	-0.036	0.000	0.000	0.000	0.000
185	B	194	LEU	0	-0.071	-0.034	37.432	0.002	0.002	0.000	0.000	0.000	0.000
186	B	195	ALA	0	-0.006	0.000	40.901	0.001	0.001	0.000	0.000	0.000	0.000
187	B	196	ILE	0	-0.085	-0.037	35.444	0.001	0.001	0.000	0.000	0.000	0.000
188	B	197	PHE	0	-0.022	-0.014	34.198	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	198	GLU	-1	-0.812	-0.887	39.991	-0.026	-0.026	0.000	0.000	0.000	0.000
190	B	199	ARG	1	0.767	0.859	41.770	0.030	0.030	0.000	0.000	0.000	0.000
191	B	200	ILE	0	0.034	0.014	39.468	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	201	GLN	0	0.027	0.027	40.259	0.000	0.000	0.000	0.000	0.000	0.000
193	B	202	ILE	0	0.019	0.017	39.863	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	203	TYR	0	-0.062	-0.057	39.313	0.003	0.003	0.000	0.000	0.000	0.000
195	B	204	GLN	0	0.057	0.021	40.226	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	205	ARG	1	0.846	0.897	34.910	0.070	0.070	0.000	0.000	0.000	0.000
197	B	206	ASP	-1	-0.832	-0.868	40.439	-0.043	-0.043	0.000	0.000	0.000	0.000
198	B	207	ARG	1	0.846	0.895	41.203	0.042	0.042	0.000	0.000	0.000	0.000
199	B	208	SER	0	-0.004	-0.013	43.048	0.002	0.002	0.000	0.000	0.000	0.000
200	B	209	CYS	0	-0.064	-0.032	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	210	VAL	0	-0.002	0.002	44.541	0.002	0.002	0.000	0.000	0.000	0.000
202	B	211	TYR	0	0.018	-0.001	43.811	0.001	0.001	0.000	0.000	0.000	0.000
203	B	212	ASP	-1	-0.743	-0.859	44.603	-0.034	-0.034	0.000	0.000	0.000	0.000
204	B	213	SER	0	0.005	0.000	44.520	0.002	0.002	0.000	0.000	0.000	0.000
205	B	214	LYS	1	0.859	0.940	46.435	0.025	0.025	0.000	0.000	0.000	0.000
206	B	215	GLU	-1	-0.862	-0.923	48.597	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	216	ASN	0	-0.077	-0.030	48.857	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	217	THR	0	0.019	-0.005	50.537	0.001	0.001	0.000	0.000	0.000	0.000
209	B	218	THR	0	0.027	0.026	48.945	0.000	0.000	0.000	0.000	0.000	0.000
210	B	219	SER	0	-0.026	-0.026	44.020	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	220	ALA	0	0.023	-0.011	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	221	ALA	0	-0.017	-0.019	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	222	ASP	-1	-0.810	-0.900	41.757	-0.038	-0.038	0.000	0.000	0.000	0.000
214	B	223	VAL	0	0.048	0.025	44.858	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.038	-0.016	37.829	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	225	GLN	0	-0.010	-0.002	41.708	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	226	GLU	-1	-0.919	-0.952	43.035	-0.035	-0.035	0.000	0.000	0.000	0.000
218	B	227	LEU	0	-0.027	-0.013	42.325	0.000	0.000	0.000	0.000	0.000	0.000
219	B	228	PHE	0	-0.042	-0.039	36.620	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	229	PHE	0	-0.048	-0.038	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	230	GLY	0	0.067	0.061	44.180	0.001	0.001	0.000	0.000	0.000	0.000
222	B	231	GLU	-1	-0.923	-0.955	46.500	-0.037	-0.037	0.000	0.000	0.000	0.000
223	B	232	TRP	0	-0.023	-0.018	41.388	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.013	-0.029	46.455	0.002	0.002	0.000	0.000	0.000	0.000
225	B	234	GLN	0	-0.017	-0.022	48.572	0.000	0.000	0.000	0.000	0.000	0.000
226	B	235	VAL	0	0.046	0.009	45.278	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	236	GLU	-1	-0.767	-0.870	42.948	-0.050	-0.050	0.000	0.000	0.000	0.000
228	B	237	LYS	1	0.929	0.969	43.858	0.036	0.036	0.000	0.000	0.000	0.000
229	B	238	GLU	-1	-0.891	-0.938	45.720	-0.041	-0.041	0.000	0.000	0.000	0.000
230	B	239	MET	0	-0.051	-0.033	40.942	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	240	LEU	0	0.018	0.019	40.378	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	241	GLN	0	0.035	0.027	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	242	VAL	0	-0.038	-0.018	40.724	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	243	GLY	0	0.009	0.000	38.465	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.891	-0.952	38.424	-0.054	-0.054	0.000	0.000	0.000	0.000
236	B	245	LYS	1	0.913	0.967	40.308	0.048	0.048	0.000	0.000	0.000	0.000
237	B	246	ARG	1	0.796	0.872	37.050	0.060	0.060	0.000	0.000	0.000	0.000
238	B	247	LEU	0	0.074	0.025	33.336	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	248	ASN	0	-0.026	-0.019	36.222	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	249	GLU	-1	-0.834	-0.891	38.700	-0.055	-0.055	0.000	0.000	0.000	0.000
241	B	250	LEU	0	-0.038	-0.027	32.694	0.000	0.000	0.000	0.000	0.000	0.000
242	B	251	LEU	0	-0.015	0.009	33.732	-0.004	-0.004	0.000	0.000	0.000	0.000
243	B	252	GLU	-1	-0.961	-0.967	35.289	-0.058	-0.058	0.000	0.000	0.000	0.000
244	B	253	LYS	1	0.822	0.911	31.823	0.062	0.062	0.000	0.000	0.000	0.000

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