FMO DATABASE

FMODB ID: R93L8

Calculation Name: 4XOH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XOH

Chain ID: B

ChEMBL ID:

UniProt ID: P78953

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	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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3259354.199046
FMO2-HF: Nuclear repulsion	3151886.476941
FMO2-HF: Total energy	-107467.722105
FMO2-MP2: Total energy	-107781.84579

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:5:PRO)

Summations of interaction energy for fragment #1(B:5:PRO)

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.
0.314	1.576	-0.011	-0.483	-0.769	0.002

Interaction energy analysis for fragmet #1(B:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.034

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	7	PRO	0	-0.009	0.006	3.868	-0.511	0.751	-0.011	-0.483	-0.769	0.002
4	B	8	LEU	0	0.043	0.013	6.421	0.423	0.423	0.000	0.000	0.000	0.000
5	B	9	GLY	0	-0.003	-0.021	9.219	-0.129	-0.129	0.000	0.000	0.000	0.000
6	B	10	ARG	1	0.751	0.847	12.987	0.040	0.040	0.000	0.000	0.000	0.000
7	B	11	PHE	0	-0.006	-0.022	16.582	-0.036	-0.036	0.000	0.000	0.000	0.000
8	B	12	TYR	0	-0.024	-0.018	18.364	0.022	0.022	0.000	0.000	0.000	0.000
9	B	13	ILE	0	-0.027	-0.029	21.475	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	14	HIS	1	0.801	0.882	24.689	0.015	0.015	0.000	0.000	0.000	0.000
11	B	15	LEU	0	-0.008	-0.008	27.757	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	16	ASN	0	-0.027	-0.010	30.429	0.001	0.001	0.000	0.000	0.000	0.000
13	B	17	SER	0	0.001	-0.027	33.611	0.003	0.003	0.000	0.000	0.000	0.000
14	B	18	ILE	0	0.002	0.022	34.601	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	19	LEU	0	0.025	0.012	36.126	0.000	0.000	0.000	0.000	0.000	0.000
16	B	20	ASN	0	-0.040	-0.043	37.600	0.002	0.002	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.015	0.012	38.149	0.002	0.002	0.000	0.000	0.000	0.000
18	B	22	SER	0	0.021	0.009	41.123	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.026	-0.015	40.452	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	SER	0	0.031	0.004	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	25	GLU	-1	-0.948	-0.942	47.171	0.007	0.007	0.000	0.000	0.000	0.000
22	B	26	VAL	0	0.007	-0.010	48.539	0.001	0.001	0.000	0.000	0.000	0.000
23	B	27	HIS	0	-0.042	-0.011	47.458	0.001	0.001	0.000	0.000	0.000	0.000
24	B	28	SER	0	-0.027	-0.028	43.894	0.002	0.002	0.000	0.000	0.000	0.000
25	B	29	PRO	0	-0.013	0.001	42.282	0.000	0.000	0.000	0.000	0.000	0.000
26	B	30	ILE	0	0.027	0.030	38.045	0.000	0.000	0.000	0.000	0.000	0.000
27	B	31	LYS	1	0.878	0.933	35.012	-0.061	-0.061	0.000	0.000	0.000	0.000
28	B	32	ILE	0	0.027	0.025	30.723	0.000	0.000	0.000	0.000	0.000	0.000
29	B	33	ILE	0	-0.035	-0.023	28.239	0.005	0.005	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.013	0.015	24.680	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	35	ASN	0	0.005	0.011	21.795	0.006	0.006	0.000	0.000	0.000	0.000
32	B	36	THR	0	0.029	0.012	18.894	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	37	PRO	0	-0.011	-0.011	14.852	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	38	THR	0	0.016	0.006	16.146	0.054	0.054	0.000	0.000	0.000	0.000
35	B	39	GLN	0	-0.016	0.000	18.167	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	40	ASN	0	-0.033	-0.030	21.940	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	41	MET	0	0.036	0.036	25.051	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	42	GLN	0	0.000	-0.006	28.287	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	43	LEU	0	0.013	0.020	31.768	0.000	0.000	0.000	0.000	0.000	0.000
40	B	44	PRO	0	-0.021	-0.004	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	45	TRP	0	0.033	0.007	36.513	0.000	0.000	0.000	0.000	0.000	0.000
42	B	46	GLN	0	0.007	-0.017	38.483	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	47	ALA	0	0.018	0.036	41.689	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	48	VAL	0	0.023	-0.005	42.603	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	49	ASN	0	-0.007	-0.005	41.762	0.000	0.000	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.084	0.062	44.834	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	51	ASN	0	-0.068	-0.045	42.114	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	52	ASN	0	-0.037	-0.016	39.154	0.000	0.000	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.851	0.908	34.588	0.010	0.010	0.000	0.000	0.000	0.000
50	B	54	LEU	0	-0.027	-0.010	32.671	0.002	0.002	0.000	0.000	0.000	0.000
51	B	55	ASP	-1	-0.798	-0.893	33.868	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	56	HIS	0	0.028	0.025	30.592	0.000	0.000	0.000	0.000	0.000	0.000
53	B	57	ASP	-1	-0.796	-0.885	27.606	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	58	PHE	0	-0.001	-0.012	23.793	0.011	0.011	0.000	0.000	0.000	0.000
55	B	59	ALA	0	0.054	0.018	21.956	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	60	PHE	0	-0.047	-0.009	18.064	0.016	0.016	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.069	0.034	12.340	-0.027	-0.027	0.000	0.000	0.000	0.000
58	B	62	VAL	0	-0.073	-0.023	12.908	0.033	0.033	0.000	0.000	0.000	0.000
59	B	63	ASP	-1	-0.772	-0.878	8.350	0.468	0.468	0.000	0.000	0.000	0.000
60	B	64	ASP	-1	-0.810	-0.912	7.758	-0.778	-0.778	0.000	0.000	0.000	0.000
61	B	65	ASN	0	-0.119	-0.072	9.072	-0.032	-0.032	0.000	0.000	0.000	0.000
62	B	66	PHE	0	0.008	0.015	10.878	0.027	0.027	0.000	0.000	0.000	0.000
63	B	67	LYS	1	0.978	0.973	14.045	-0.214	-0.214	0.000	0.000	0.000	0.000
64	B	68	VAL	0	-0.004	0.021	17.334	0.028	0.028	0.000	0.000	0.000	0.000
65	B	69	SER	0	-0.043	-0.034	20.695	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	70	PHE	0	0.034	0.020	23.868	0.009	0.009	0.000	0.000	0.000	0.000
67	B	71	MET	0	-0.047	-0.026	27.336	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	72	PHE	0	0.036	0.015	29.992	0.001	0.001	0.000	0.000	0.000	0.000
69	B	73	LEU	0	-0.021	-0.027	33.236	0.000	0.000	0.000	0.000	0.000	0.000
70	B	74	ASP	-1	-0.873	-0.958	36.426	0.036	0.036	0.000	0.000	0.000	0.000
71	B	75	ILE	0	0.029	0.015	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	76	PRO	0	-0.013	0.005	40.615	0.000	0.000	0.000	0.000	0.000	0.000
73	B	77	ILE	0	0.032	0.018	42.230	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.843	-0.935	45.441	0.012	0.012	0.000	0.000	0.000	0.000
75	B	79	ASP	-1	-1.015	-1.003	48.196	0.011	0.011	0.000	0.000	0.000	0.000
76	B	117	VAL	0	-0.012	-0.021	52.525	0.001	0.001	0.000	0.000	0.000	0.000
77	B	118	ILE	0	0.002	0.011	47.307	0.000	0.000	0.000	0.000	0.000	0.000
78	B	119	LYS	1	0.901	0.965	42.868	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	120	LYS	1	0.879	0.928	42.802	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	121	VAL	0	-0.043	-0.020	38.617	0.001	0.001	0.000	0.000	0.000	0.000
81	B	122	SER	0	0.052	0.033	35.560	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	123	GLY	0	0.007	-0.001	33.058	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	124	THR	0	-0.090	-0.053	26.838	0.006	0.006	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.066	0.058	27.638	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	126	THR	0	-0.056	-0.040	22.108	0.012	0.012	0.000	0.000	0.000	0.000
86	B	127	LEU	0	0.021	0.009	20.661	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	128	ASN	0	-0.013	-0.017	15.087	0.032	0.032	0.000	0.000	0.000	0.000
88	B	129	LEU	0	0.038	0.026	12.792	-0.025	-0.025	0.000	0.000	0.000	0.000
89	B	130	GLY	0	0.046	0.014	13.938	-0.044	-0.044	0.000	0.000	0.000	0.000
90	B	131	ASN	0	-0.096	-0.039	14.525	0.000	0.000	0.000	0.000	0.000	0.000
91	B	132	VAL	0	0.070	0.030	17.819	0.016	0.016	0.000	0.000	0.000	0.000
92	B	133	LYS	1	0.852	0.925	10.456	0.546	0.546	0.000	0.000	0.000	0.000
93	B	134	ASP	-1	-0.880	-0.920	16.795	-0.213	-0.213	0.000	0.000	0.000	0.000
94	B	135	SER	0	-0.019	-0.024	17.804	0.010	0.010	0.000	0.000	0.000	0.000
95	B	136	CYS	0	-0.127	-0.060	19.557	0.018	0.018	0.000	0.000	0.000	0.000
96	B	137	PHE	0	0.052	0.026	13.310	0.006	0.006	0.000	0.000	0.000	0.000
97	B	138	GLY	0	-0.021	-0.008	18.762	0.006	0.006	0.000	0.000	0.000	0.000
98	B	139	LYS	1	0.851	0.922	21.074	0.144	0.144	0.000	0.000	0.000	0.000
99	B	140	ALA	0	0.042	0.020	23.456	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	141	PHE	0	-0.019	-0.016	23.434	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	142	ASN	0	0.031	0.013	26.048	0.004	0.004	0.000	0.000	0.000	0.000
102	B	143	VAL	0	-0.009	0.001	24.546	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	144	GLU	-1	-0.858	-0.929	28.026	-0.012	-0.012	0.000	0.000	0.000	0.000
104	B	145	ILE	0	-0.013	0.005	24.901	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	146	PRO	0	0.050	0.026	28.262	0.006	0.006	0.000	0.000	0.000	0.000
106	B	147	ILE	0	-0.017	-0.015	29.728	0.005	0.005	0.000	0.000	0.000	0.000
107	B	148	ILE	0	-0.010	-0.001	27.869	0.000	0.000	0.000	0.000	0.000	0.000
108	B	149	SER	0	0.013	0.007	31.767	0.004	0.004	0.000	0.000	0.000	0.000
109	B	150	ARG	1	0.954	0.974	25.696	-0.065	-0.065	0.000	0.000	0.000	0.000
110	B	166	ARG	1	0.996	1.008	32.201	-0.021	-0.021	0.000	0.000	0.000	0.000
111	B	167	THR	0	-0.090	-0.077	33.547	0.000	0.000	0.000	0.000	0.000	0.000
112	B	168	LEU	0	-0.010	0.009	35.317	0.000	0.000	0.000	0.000	0.000	0.000
113	B	169	GLY	0	0.082	0.047	35.643	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	170	ASN	0	-0.067	-0.029	33.137	0.003	0.003	0.000	0.000	0.000	0.000
115	B	171	LEU	0	-0.001	0.020	28.565	0.001	0.001	0.000	0.000	0.000	0.000
116	B	172	THR	0	0.011	-0.002	30.798	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	173	LEU	0	-0.024	-0.015	25.274	0.006	0.006	0.000	0.000	0.000	0.000
118	B	174	THR	0	-0.025	-0.018	27.367	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	175	CYS	0	-0.011	-0.002	22.083	0.008	0.008	0.000	0.000	0.000	0.000
120	B	176	LEU	0	-0.005	-0.001	20.989	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	177	TYR	0	-0.006	-0.018	11.561	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	178	ILE	0	-0.012	0.009	17.042	-0.015	-0.015	0.000	0.000	0.000	0.000
123	B	179	PRO	0	0.001	0.018	12.583	0.014	0.014	0.000	0.000	0.000	0.000
124	B	180	GLU	-1	-0.790	-0.873	11.119	0.032	0.032	0.000	0.000	0.000	0.000
125	B	181	LEU	0	-0.062	-0.026	13.147	-0.055	-0.055	0.000	0.000	0.000	0.000
126	B	182	SER	0	-0.051	-0.022	15.632	0.024	0.024	0.000	0.000	0.000	0.000
127	B	183	VAL	0	-0.059	-0.037	16.925	0.010	0.010	0.000	0.000	0.000	0.000
128	B	184	PRO	0	0.000	0.001	19.172	0.010	0.010	0.000	0.000	0.000	0.000
129	B	185	GLU	-1	-0.825	-0.902	18.301	0.077	0.077	0.000	0.000	0.000	0.000
130	B	186	GLN	0	-0.044	-0.017	21.070	0.006	0.006	0.000	0.000	0.000	0.000
131	B	187	GLU	-1	-0.859	-0.945	23.975	-0.014	-0.014	0.000	0.000	0.000	0.000
132	B	188	LEU	0	-0.031	-0.004	18.479	-0.013	-0.013	0.000	0.000	0.000	0.000
133	B	189	PRO	0	-0.014	0.009	22.272	0.009	0.009	0.000	0.000	0.000	0.000
134	B	190	PHE	0	0.034	0.004	23.528	0.004	0.004	0.000	0.000	0.000	0.000
135	B	191	THR	0	0.008	0.010	25.718	0.005	0.005	0.000	0.000	0.000	0.000
136	B	192	LEU	0	-0.004	0.001	24.783	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	193	GLU	-1	-0.919	-0.949	26.454	-0.036	-0.036	0.000	0.000	0.000	0.000
138	B	194	GLN	0	-0.016	-0.025	27.833	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	195	ALA	0	0.037	0.017	24.026	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	196	THR	0	-0.042	-0.029	25.946	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	197	MET	0	-0.037	-0.009	28.404	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	198	ASP	-1	-0.741	-0.826	27.238	-0.045	-0.045	0.000	0.000	0.000	0.000
143	B	199	LEU	0	0.022	-0.004	22.967	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	200	ARG	1	0.877	0.957	27.145	0.039	0.039	0.000	0.000	0.000	0.000
145	B	201	HIS	0	0.005	0.004	29.830	0.000	0.000	0.000	0.000	0.000	0.000
146	B	202	VAL	0	-0.016	-0.002	24.309	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	203	ARG	1	0.794	0.879	27.690	0.075	0.075	0.000	0.000	0.000	0.000
148	B	204	SER	0	0.023	0.016	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	205	ASN	0	-0.051	-0.033	26.894	0.017	0.017	0.000	0.000	0.000	0.000
150	B	206	TYR	0	0.029	0.008	28.516	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	207	LEU	0	-0.053	-0.009	25.752	0.004	0.004	0.000	0.000	0.000	0.000
152	B	208	TYR	0	-0.074	-0.064	29.088	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	209	ASN	0	-0.039	-0.017	32.071	0.009	0.009	0.000	0.000	0.000	0.000
154	B	210	GLU	-1	-0.787	-0.854	34.823	-0.079	-0.079	0.000	0.000	0.000	0.000
155	B	211	GLY	0	0.007	0.004	37.599	0.003	0.003	0.000	0.000	0.000	0.000
156	B	212	TYR	0	-0.005	-0.003	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	213	LEU	0	-0.027	0.000	37.190	0.000	0.000	0.000	0.000	0.000	0.000
158	B	214	TYR	0	-0.003	-0.007	41.246	0.001	0.001	0.000	0.000	0.000	0.000
159	B	215	ARG	1	0.735	0.820	35.507	0.080	0.080	0.000	0.000	0.000	0.000
160	B	216	LEU	0	-0.014	-0.008	39.315	0.003	0.003	0.000	0.000	0.000	0.000
161	B	217	GLU	-1	-0.758	-0.841	39.352	-0.072	-0.072	0.000	0.000	0.000	0.000
162	B	218	ASP	-1	-0.849	-0.926	40.661	-0.060	-0.060	0.000	0.000	0.000	0.000
163	B	219	SER	0	-0.057	-0.030	42.532	0.003	0.003	0.000	0.000	0.000	0.000
164	B	220	SER	0	-0.010	0.018	44.504	0.003	0.003	0.000	0.000	0.000	0.000
165	B	221	ILE	0	0.016	0.000	44.135	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	222	ARG	1	0.946	0.969	43.221	0.055	0.055	0.000	0.000	0.000	0.000
167	B	223	ARG	1	0.902	0.963	43.039	0.051	0.051	0.000	0.000	0.000	0.000
168	B	224	ARG	1	0.828	0.888	39.783	0.068	0.068	0.000	0.000	0.000	0.000
169	B	225	PHE	0	0.004	0.001	38.671	0.000	0.000	0.000	0.000	0.000	0.000
170	B	226	VAL	0	-0.006	-0.009	36.059	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	227	VAL	0	0.005	-0.010	33.476	0.002	0.002	0.000	0.000	0.000	0.000
172	B	228	LEU	0	-0.015	0.002	28.283	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	229	ARG	1	0.992	0.981	28.630	0.118	0.118	0.000	0.000	0.000	0.000
174	B	230	SER	0	-0.001	-0.001	23.928	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	231	LYS	1	0.860	0.913	22.551	0.167	0.167	0.000	0.000	0.000	0.000
176	B	232	GLN	0	0.017	0.039	24.937	0.003	0.003	0.000	0.000	0.000	0.000
177	B	233	LEU	0	-0.015	-0.007	26.678	0.008	0.008	0.000	0.000	0.000	0.000
178	B	234	ASN	0	-0.040	-0.017	29.779	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	235	PHE	0	0.026	0.005	32.568	0.005	0.005	0.000	0.000	0.000	0.000
180	B	236	TYR	0	0.039	0.016	35.124	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	237	ALA	0	0.032	0.009	39.499	0.001	0.001	0.000	0.000	0.000	0.000
182	B	238	GLU	-1	-0.884	-0.957	43.284	-0.057	-0.057	0.000	0.000	0.000	0.000
183	B	239	LYS	1	0.804	0.898	40.453	0.072	0.072	0.000	0.000	0.000	0.000
184	B	240	GLY	0	-0.005	-0.004	41.954	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	241	GLY	0	-0.003	0.012	44.070	0.001	0.001	0.000	0.000	0.000	0.000
186	B	242	GLN	0	-0.014	-0.021	41.644	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	243	TYR	0	-0.015	-0.010	31.524	0.000	0.000	0.000	0.000	0.000	0.000
188	B	244	LEU	0	-0.064	-0.006	37.418	0.003	0.003	0.000	0.000	0.000	0.000
189	B	245	ASP	-1	-0.764	-0.853	33.287	-0.092	-0.092	0.000	0.000	0.000	0.000
190	B	246	THR	0	-0.030	-0.038	28.405	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	247	PHE	0	0.000	0.001	28.307	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	248	GLN	0	0.069	0.031	22.945	0.001	0.001	0.000	0.000	0.000	0.000
193	B	249	LEU	0	-0.015	-0.002	24.288	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	250	SER	0	0.001	-0.004	21.409	-0.016	-0.016	0.000	0.000	0.000	0.000
195	B	251	LYS	1	0.968	0.968	14.216	0.371	0.371	0.000	0.000	0.000	0.000
196	B	252	THR	0	-0.013	-0.007	17.363	-0.013	-0.013	0.000	0.000	0.000	0.000
197	B	253	VAL	0	-0.025	-0.008	20.047	0.010	0.010	0.000	0.000	0.000	0.000
198	B	254	VAL	0	-0.001	0.009	23.816	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	255	SER	0	0.017	0.004	26.610	0.003	0.003	0.000	0.000	0.000	0.000
200	B	256	ILE	0	0.016	0.006	29.806	0.002	0.002	0.000	0.000	0.000	0.000
201	B	257	PRO	0	-0.016	-0.013	32.698	0.001	0.001	0.000	0.000	0.000	0.000
202	B	258	MET	0	-0.051	-0.015	36.498	0.001	0.001	0.000	0.000	0.000	0.000
203	B	259	VAL	0	-0.002	-0.015	38.882	0.001	0.001	0.000	0.000	0.000	0.000
204	B	260	ASN	0	-0.009	0.004	41.600	0.004	0.004	0.000	0.000	0.000	0.000
205	B	261	PHE	0	0.010	-0.004	41.967	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	262	SER	0	0.005	0.014	44.732	0.002	0.002	0.000	0.000	0.000	0.000
207	B	263	GLU	-1	-0.802	-0.916	46.611	-0.042	-0.042	0.000	0.000	0.000	0.000
208	B	264	ALA	0	0.004	0.010	47.835	0.001	0.001	0.000	0.000	0.000	0.000
209	B	265	VAL	0	-0.012	-0.014	43.895	0.000	0.000	0.000	0.000	0.000	0.000
210	B	266	SER	0	0.014	-0.003	47.288	0.000	0.000	0.000	0.000	0.000	0.000
211	B	267	ASN	0	-0.068	-0.025	49.592	0.001	0.001	0.000	0.000	0.000	0.000
212	B	268	LEU	0	-0.016	-0.001	48.176	0.001	0.001	0.000	0.000	0.000	0.000
213	B	269	GLY	0	0.014	0.014	50.628	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	270	LEU	0	-0.070	-0.039	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	271	VAL	0	-0.013	-0.001	46.512	0.000	0.000	0.000	0.000	0.000	0.000
216	B	272	ALA	0	-0.039	-0.019	42.096	0.000	0.000	0.000	0.000	0.000	0.000
217	B	273	GLY	0	0.065	0.009	39.909	0.000	0.000	0.000	0.000	0.000	0.000
218	B	274	ILE	0	-0.068	-0.025	33.597	0.000	0.000	0.000	0.000	0.000	0.000
219	B	275	LEU	0	0.026	0.034	32.098	0.001	0.001	0.000	0.000	0.000	0.000
220	B	276	ALA	0	0.017	0.003	29.469	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	277	THR	0	0.004	-0.007	25.499	0.004	0.004	0.000	0.000	0.000	0.000
222	B	278	SER	0	-0.021	-0.005	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
223	B	279	VAL	0	0.018	-0.015	18.815	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	280	ASP	-1	-0.874	-0.914	21.331	-0.172	-0.172	0.000	0.000	0.000	0.000
225	B	281	ARG	1	0.921	0.959	21.736	0.151	0.151	0.000	0.000	0.000	0.000
226	B	282	ARG	1	0.914	0.959	24.986	0.143	0.143	0.000	0.000	0.000	0.000
227	B	283	HIS	0	0.048	0.034	28.061	-0.007	-0.007	0.000	0.000	0.000	0.000
228	B	284	VAL	0	-0.004	0.001	30.645	0.003	0.003	0.000	0.000	0.000	0.000
229	B	285	GLN	0	0.007	0.006	33.269	0.002	0.002	0.000	0.000	0.000	0.000
230	B	286	LEU	0	-0.018	-0.012	34.068	0.001	0.001	0.000	0.000	0.000	0.000
231	B	287	PHE	0	0.062	0.011	37.900	0.001	0.001	0.000	0.000	0.000	0.000
232	B	288	ALA	0	-0.020	-0.028	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	289	ASP	-1	-0.803	-0.880	43.700	-0.050	-0.050	0.000	0.000	0.000	0.000
234	B	290	SER	0	0.022	0.004	45.339	0.002	0.002	0.000	0.000	0.000	0.000
235	B	291	LYS	1	1.001	0.984	43.271	0.047	0.047	0.000	0.000	0.000	0.000
236	B	292	LYS	1	0.947	0.971	41.960	0.047	0.047	0.000	0.000	0.000	0.000
237	B	293	VAL	0	0.044	0.033	41.053	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	294	CYS	0	0.034	0.034	38.759	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	295	GLN	0	0.014	-0.003	37.251	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	296	LYS	1	0.951	0.984	36.631	0.071	0.071	0.000	0.000	0.000	0.000
241	B	297	TRP	0	0.024	0.005	34.006	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	298	LEU	0	0.021	-0.001	32.832	-0.006	-0.006	0.000	0.000	0.000	0.000
243	B	299	GLN	0	-0.013	0.003	31.647	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	300	VAL	0	-0.015	0.005	31.126	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	301	MET	0	-0.005	0.007	29.283	-0.006	-0.006	0.000	0.000	0.000	0.000
246	B	302	ASN	0	-0.004	-0.007	27.202	-0.017	-0.017	0.000	0.000	0.000	0.000
247	B	303	SER	0	-0.039	-0.008	26.278	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	304	ARG	1	0.878	0.949	20.967	0.154	0.154	0.000	0.000	0.000	0.000
249	B	305	SER	0	0.023	-0.004	20.752	0.014	0.014	0.000	0.000	0.000	0.000
250	B	306	PHE	0	0.021	0.021	20.961	0.009	0.009	0.000	0.000	0.000	0.000
251	B	307	ALA	0	-0.004	0.001	25.040	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	308	LEU	0	0.009	0.004	26.423	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	309	ASP	-1	-0.832	-0.898	28.647	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	310	ARG	1	0.943	0.972	31.864	0.058	0.058	0.000	0.000	0.000	0.000
255	B	311	GLY	0	0.004	0.014	34.310	0.003	0.003	0.000	0.000	0.000	0.000
256	B	312	THR	0	-0.038	-0.037	30.117	0.000	0.000	0.000	0.000	0.000	0.000
257	B	313	GLU	-1	-0.935	-0.972	31.528	-0.031	-0.031	0.000	0.000	0.000	0.000
258	B	314	LYS	1	0.846	0.920	26.940	0.043	0.043	0.000	0.000	0.000	0.000
259	B	315	LEU	0	0.056	0.019	24.388	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	316	TRP	0	0.023	-0.008	20.896	-0.017	-0.017	0.000	0.000	0.000	0.000
261	B	317	LEU	0	0.008	0.011	21.633	-0.018	-0.018	0.000	0.000	0.000	0.000
262	B	318	GLN	0	-0.016	-0.012	23.247	-0.013	-0.013	0.000	0.000	0.000	0.000
263	B	319	GLU	-1	-0.765	-0.864	17.764	-0.160	-0.160	0.000	0.000	0.000	0.000
264	B	320	TYR	0	0.025	0.010	18.230	-0.033	-0.033	0.000	0.000	0.000	0.000
265	B	321	VAL	0	-0.029	-0.029	19.281	-0.022	-0.022	0.000	0.000	0.000	0.000
266	B	322	ASN	0	-0.057	-0.051	18.872	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	323	PHE	0	-0.011	0.010	10.853	-0.021	-0.021	0.000	0.000	0.000	0.000
268	B	324	MET	0	-0.081	-0.021	15.701	-0.045	-0.045	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:5:PRO)