FMO DATABASE

FMODB ID: VQN51

Calculation Name: 4OB9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OB9

Chain ID: B

ChEMBL ID:

UniProt ID: D0C7F3

Base Structure: X-ray

Registration Date: 2023-09-22

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4143914.341659
FMO2-HF: Nuclear repulsion	4026757.718612
FMO2-HF: Total energy	-117156.623048
FMO2-MP2: Total energy	-117496.660541

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:1:MET)

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

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.
-0.965	2.184	-0.03	-1.74	-1.379	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.002

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	3	GLY	0	0.042	0.035	3.815	-1.006	2.143	-0.030	-1.740	-1.379	0.002
4	B	4	ASN	0	-0.094	-0.051	6.963	0.102	0.102	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.012	-0.009	8.632	0.174	0.174	0.000	0.000	0.000	0.000
6	B	6	ILE	0	-0.018	-0.005	11.931	-0.031	-0.031	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.064	0.042	15.085	0.010	0.010	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.040	-0.014	17.990	0.017	0.017	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.051	-0.044	20.500	0.014	0.014	0.000	0.000	0.000	0.000
10	B	10	PHE	0	-0.035	-0.006	21.739	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.880	0.957	13.829	0.128	0.128	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.035	0.030	15.362	0.004	0.004	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.008	0.002	11.414	-0.050	-0.050	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.021	0.000	10.897	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	15	CYS	0	-0.011	0.004	8.365	-0.063	-0.063	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.089	0.042	8.374	0.174	0.174	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.933	-0.953	7.268	-1.007	-1.007	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.022	-0.025	9.728	0.115	0.115	0.000	0.000	0.000	0.000
19	B	19	HIS	0	0.030	0.013	8.935	0.039	0.039	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.029	0.032	11.969	0.066	0.066	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.007	-0.008	12.783	0.015	0.015	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.015	-0.004	14.114	0.040	0.040	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.075	-0.027	12.510	-0.074	-0.074	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.014	-0.002	12.929	0.083	0.083	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.009	-0.014	13.332	-0.113	-0.113	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.024	0.004	15.573	0.050	0.050	0.000	0.000	0.000	0.000
27	B	27	VAL	0	0.014	-0.004	16.995	-0.036	-0.036	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.879	-0.950	18.759	-0.120	-0.120	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.051	0.007	21.588	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.024	-0.003	24.529	0.004	0.004	0.000	0.000	0.000	0.000
31	B	31	PRO	0	-0.032	-0.016	26.947	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.021	0.016	30.450	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.021	-0.020	32.577	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.023	0.004	29.524	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.033	0.011	32.565	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.050	-0.028	26.647	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.011	0.011	30.301	0.006	0.006	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.745	-0.889	26.406	-0.154	-0.154	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.927	-0.952	27.648	-0.129	-0.129	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.867	-0.923	29.208	-0.136	-0.136	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.011	0.004	23.408	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.013	0.000	24.523	-0.031	-0.031	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.878	0.951	26.519	0.137	0.137	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.745	-0.871	24.998	-0.214	-0.214	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.057	-0.009	20.479	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.861	-0.944	23.916	-0.219	-0.219	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.797	0.863	26.492	0.200	0.200	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.811	0.905	18.343	0.357	0.357	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.810	0.916	24.156	0.193	0.193	0.000	0.000	0.000	0.000
50	B	50	PRO	0	0.076	0.059	26.101	0.007	0.007	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.018	-0.049	29.560	0.012	0.012	0.000	0.000	0.000	0.000
52	B	52	THR	0	0.034	0.015	30.399	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.026	-0.015	31.387	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.992	0.981	32.544	0.110	0.110	0.000	0.000	0.000	0.000
55	B	55	PHE	0	0.025	0.066	26.611	0.000	0.000	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.062	-0.031	27.998	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.008	-0.003	30.084	0.002	0.002	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.065	0.017	31.819	0.003	0.003	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.803	0.899	25.499	0.154	0.154	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.943	0.983	26.003	0.164	0.164	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.781	-0.891	28.905	-0.136	-0.136	0.000	0.000	0.000	0.000
62	B	62	PRO	0	-0.105	-0.042	24.725	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.825	-0.915	20.859	-0.246	-0.246	0.000	0.000	0.000	0.000
64	B	64	GLN	0	-0.018	-0.015	23.083	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.040	-0.031	20.757	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.951	-0.974	22.130	-0.140	-0.140	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.024	-0.037	22.544	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	68	ILE	0	-0.029	-0.007	21.690	0.015	0.015	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.024	-0.021	23.557	0.013	0.013	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.020	0.003	25.205	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	71	VAL	0	0.008	0.009	27.020	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.005	0.009	29.921	0.003	0.003	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.921	-0.958	33.257	-0.058	-0.058	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.018	0.008	33.936	0.003	0.003	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.896	0.936	33.762	0.067	0.067	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.006	0.001	28.728	0.003	0.003	0.000	0.000	0.000	0.000
77	B	77	THR	0	0.025	-0.005	29.212	0.005	0.005	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.018	-0.005	28.996	0.008	0.008	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.031	-0.002	26.481	0.007	0.007	0.000	0.000	0.000	0.000
80	B	80	PRO	0	-0.002	-0.005	21.117	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.013	0.003	22.534	0.007	0.007	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.032	0.035	19.786	-0.024	-0.024	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.041	-0.019	18.589	0.010	0.010	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.002	0.000	17.345	-0.032	-0.032	0.000	0.000	0.000	0.000
85	B	85	ILE	0	0.003	0.010	17.460	0.012	0.012	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.993	0.998	17.435	0.145	0.145	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.018	-0.021	14.486	0.008	0.008	0.000	0.000	0.000	0.000
88	B	88	THR	0	-0.044	-0.018	18.965	0.031	0.031	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.902	-0.953	18.036	-0.255	-0.255	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.006	0.006	20.859	0.021	0.021	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.950	0.973	23.322	0.118	0.118	0.000	0.000	0.000	0.000
92	B	122	GLY	0	0.028	0.003	19.996	0.004	0.004	0.000	0.000	0.000	0.000
93	B	123	GLY	0	0.015	0.020	18.251	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	124	GLY	0	-0.012	-0.010	16.694	-0.012	-0.012	0.000	0.000	0.000	0.000
95	B	125	ARG	1	0.975	0.966	12.732	0.257	0.257	0.000	0.000	0.000	0.000
96	B	126	SER	0	-0.006	0.006	15.742	0.003	0.003	0.000	0.000	0.000	0.000
97	B	127	SER	0	0.013	-0.007	12.653	0.025	0.025	0.000	0.000	0.000	0.000
98	B	128	ALA	0	-0.002	0.003	15.066	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	129	ARG	1	0.798	0.876	14.916	0.367	0.367	0.000	0.000	0.000	0.000
100	B	130	GLU	-1	-0.858	-0.908	10.012	-0.915	-0.915	0.000	0.000	0.000	0.000
101	B	131	THR	0	0.022	0.002	12.488	-0.088	-0.088	0.000	0.000	0.000	0.000
102	B	132	ALA	0	-0.008	0.002	15.320	0.041	0.041	0.000	0.000	0.000	0.000
103	B	133	MET	0	0.061	0.035	14.199	0.054	0.054	0.000	0.000	0.000	0.000
104	B	134	ARG	1	0.894	0.951	11.969	0.921	0.921	0.000	0.000	0.000	0.000
105	B	135	VAL	0	0.020	-0.004	17.150	0.048	0.048	0.000	0.000	0.000	0.000
106	B	136	ALA	0	0.004	0.018	19.694	0.035	0.035	0.000	0.000	0.000	0.000
107	B	137	ALA	0	0.062	0.025	18.973	0.033	0.033	0.000	0.000	0.000	0.000
108	B	138	GLY	0	0.006	-0.002	20.894	0.027	0.027	0.000	0.000	0.000	0.000
109	B	139	ALA	0	-0.002	0.004	22.752	0.028	0.028	0.000	0.000	0.000	0.000
110	B	140	ILE	0	-0.022	-0.004	22.768	0.022	0.022	0.000	0.000	0.000	0.000
111	B	141	ALA	0	0.023	0.010	24.574	0.018	0.018	0.000	0.000	0.000	0.000
112	B	142	LYS	1	0.793	0.879	26.086	0.223	0.223	0.000	0.000	0.000	0.000
113	B	143	LYS	1	0.843	0.921	28.594	0.135	0.135	0.000	0.000	0.000	0.000
114	B	144	TYR	0	0.033	0.006	29.442	0.013	0.013	0.000	0.000	0.000	0.000
115	B	145	LEU	0	0.007	-0.015	28.285	0.011	0.011	0.000	0.000	0.000	0.000
116	B	146	ALA	0	-0.031	0.009	31.957	0.008	0.008	0.000	0.000	0.000	0.000
117	B	147	GLU	-1	-0.923	-0.985	34.406	-0.093	-0.093	0.000	0.000	0.000	0.000
118	B	148	LYS	1	0.880	0.971	34.551	0.078	0.078	0.000	0.000	0.000	0.000
119	B	149	PHE	0	-0.019	-0.037	33.183	0.006	0.006	0.000	0.000	0.000	0.000
120	B	150	GLY	0	0.046	0.047	36.835	0.003	0.003	0.000	0.000	0.000	0.000
121	B	151	VAL	0	-0.067	-0.037	31.534	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	152	LEU	0	-0.014	-0.006	33.313	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	153	ILE	0	-0.027	-0.014	27.423	0.000	0.000	0.000	0.000	0.000	0.000
124	B	154	ARG	1	0.834	0.923	30.321	0.107	0.107	0.000	0.000	0.000	0.000
125	B	155	GLY	0	0.017	0.006	28.430	0.002	0.002	0.000	0.000	0.000	0.000
126	B	156	HIS	0	-0.065	-0.046	29.513	0.002	0.002	0.000	0.000	0.000	0.000
127	B	157	VAL	0	-0.033	-0.012	27.771	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	158	THR	0	0.008	0.010	30.286	0.010	0.010	0.000	0.000	0.000	0.000
129	B	159	GLN	0	-0.019	-0.011	30.931	0.008	0.008	0.000	0.000	0.000	0.000
130	B	160	ILE	0	0.024	0.005	29.129	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	161	GLY	0	-0.019	-0.009	29.586	0.009	0.009	0.000	0.000	0.000	0.000
132	B	162	ASN	0	-0.037	-0.029	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	163	GLU	-1	-0.832	-0.896	34.392	-0.080	-0.080	0.000	0.000	0.000	0.000
134	B	164	VAL	0	-0.007	-0.015	34.544	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	165	ALA	0	-0.003	-0.005	35.726	0.004	0.004	0.000	0.000	0.000	0.000
136	B	166	GLU	-1	-0.932	-0.957	37.420	-0.078	-0.078	0.000	0.000	0.000	0.000
137	B	167	LYS	1	0.950	0.961	39.630	0.072	0.072	0.000	0.000	0.000	0.000
138	B	168	LEU	0	-0.047	-0.015	36.094	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	169	ASP	-1	-0.797	-0.884	39.265	-0.082	-0.082	0.000	0.000	0.000	0.000
140	B	170	TRP	0	0.019	-0.016	32.648	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	171	ASN	0	-0.098	-0.061	37.692	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	172	GLU	-1	-0.776	-0.883	38.573	-0.098	-0.098	0.000	0.000	0.000	0.000
143	B	173	VAL	0	-0.039	0.004	33.574	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	174	PRO	0	-0.088	-0.052	34.135	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	175	ASN	0	-0.059	-0.030	35.233	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	176	ASN	0	0.008	0.002	34.700	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	177	PRO	0	-0.052	-0.029	31.547	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	178	PHE	0	-0.038	-0.034	30.408	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	179	PHE	0	-0.039	-0.013	26.900	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	180	CYS	0	0.013	0.024	31.654	0.000	0.000	0.000	0.000	0.000	0.000
151	B	181	GLY	0	0.052	0.027	34.492	0.003	0.003	0.000	0.000	0.000	0.000
152	B	182	ASP	-1	-0.780	-0.911	37.149	-0.080	-0.080	0.000	0.000	0.000	0.000
153	B	183	VAL	0	0.060	0.020	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	184	ASP	-1	-0.910	-0.947	41.525	-0.070	-0.070	0.000	0.000	0.000	0.000
155	B	185	ALA	0	-0.026	-0.025	38.355	0.001	0.001	0.000	0.000	0.000	0.000
156	B	186	VAL	0	-0.022	0.011	36.852	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	187	PRO	0	0.049	0.024	37.707	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	188	ARG	1	0.830	0.900	39.399	0.083	0.083	0.000	0.000	0.000	0.000
159	B	189	PHE	0	-0.023	-0.023	33.040	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	190	GLU	-1	-0.968	-0.993	34.841	-0.099	-0.099	0.000	0.000	0.000	0.000
161	B	191	ALA	0	0.005	0.003	36.341	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	192	LEU	0	0.020	0.018	33.139	0.001	0.001	0.000	0.000	0.000	0.000
163	B	193	VAL	0	-0.016	-0.019	30.810	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	194	THR	0	-0.063	-0.042	33.067	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	195	SER	0	0.020	0.003	35.726	0.003	0.003	0.000	0.000	0.000	0.000
166	B	196	LEU	0	-0.029	-0.019	30.008	0.001	0.001	0.000	0.000	0.000	0.000
167	B	197	ARG	1	0.904	0.957	31.120	0.103	0.103	0.000	0.000	0.000	0.000
168	B	198	GLU	-1	-1.018	-0.993	32.182	-0.078	-0.078	0.000	0.000	0.000	0.000
169	B	199	GLN	0	-0.040	-0.030	33.390	0.004	0.004	0.000	0.000	0.000	0.000
170	B	200	GLY	0	-0.037	0.003	29.655	0.002	0.002	0.000	0.000	0.000	0.000
171	B	201	THR	0	-0.029	-0.014	27.964	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	202	SER	0	-0.023	-0.028	24.021	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	203	CYS	0	-0.017	0.002	27.000	0.008	0.008	0.000	0.000	0.000	0.000
174	B	204	GLY	0	-0.013	-0.002	25.064	-0.016	-0.016	0.000	0.000	0.000	0.000
175	B	205	ALA	0	0.028	-0.001	25.197	0.009	0.009	0.000	0.000	0.000	0.000
176	B	206	LYS	1	0.901	0.956	25.865	0.120	0.120	0.000	0.000	0.000	0.000
177	B	207	LEU	0	-0.021	0.000	23.840	0.006	0.006	0.000	0.000	0.000	0.000
178	B	208	GLU	-1	-0.801	-0.882	27.578	-0.120	-0.120	0.000	0.000	0.000	0.000
179	B	209	ILE	0	-0.024	-0.037	25.120	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	210	LEU	0	0.006	0.007	28.904	0.007	0.007	0.000	0.000	0.000	0.000
181	B	211	ALA	0	0.010	0.009	29.978	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	212	GLU	-1	-0.870	-0.927	32.020	-0.093	-0.093	0.000	0.000	0.000	0.000
183	B	213	LYS	1	0.871	0.904	35.314	0.072	0.072	0.000	0.000	0.000	0.000
184	B	214	VAL	0	-0.030	0.004	32.108	0.000	0.000	0.000	0.000	0.000	0.000
185	B	215	PRO	0	-0.012	0.009	34.468	0.004	0.004	0.000	0.000	0.000	0.000
186	B	216	VAL	0	0.008	0.020	35.263	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	217	GLY	0	0.008	0.000	35.412	0.002	0.002	0.000	0.000	0.000	0.000
188	B	218	TRP	0	-0.025	0.005	30.244	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	219	GLY	0	0.079	0.030	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	220	GLU	-1	-0.895	-0.954	26.552	-0.051	-0.051	0.000	0.000	0.000	0.000
191	B	221	PRO	0	-0.021	0.006	27.087	0.002	0.002	0.000	0.000	0.000	0.000
192	B	222	VAL	0	-0.058	-0.037	27.155	0.004	0.004	0.000	0.000	0.000	0.000
193	B	223	PHE	0	-0.035	-0.050	22.701	0.000	0.000	0.000	0.000	0.000	0.000
194	B	224	ASP	-1	-0.774	-0.844	22.193	-0.086	-0.086	0.000	0.000	0.000	0.000
195	B	225	ARG	1	0.887	0.979	24.257	0.062	0.062	0.000	0.000	0.000	0.000
196	B	226	LEU	0	0.089	0.029	25.259	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	227	ASP	-1	-0.843	-0.951	25.639	-0.117	-0.117	0.000	0.000	0.000	0.000
198	B	228	ALA	0	-0.013	0.004	22.751	-0.018	-0.018	0.000	0.000	0.000	0.000
199	B	229	ASP	-1	-0.787	-0.895	20.730	-0.184	-0.184	0.000	0.000	0.000	0.000
200	B	230	ILE	0	-0.030	-0.001	20.769	-0.042	-0.042	0.000	0.000	0.000	0.000
201	B	231	ALA	0	-0.010	-0.012	21.275	-0.032	-0.032	0.000	0.000	0.000	0.000
202	B	232	HIS	0	0.004	0.002	13.726	-0.032	-0.032	0.000	0.000	0.000	0.000
203	B	233	ALA	0	0.047	0.017	16.742	-0.068	-0.068	0.000	0.000	0.000	0.000
204	B	234	MET	0	-0.026	-0.002	17.413	-0.070	-0.070	0.000	0.000	0.000	0.000
205	B	235	MET	0	-0.047	-0.013	15.706	-0.033	-0.033	0.000	0.000	0.000	0.000
206	B	236	SER	0	-0.041	-0.020	13.116	-0.083	-0.083	0.000	0.000	0.000	0.000
207	B	237	ILE	0	-0.045	-0.025	13.274	-0.116	-0.116	0.000	0.000	0.000	0.000
208	B	238	ASN	0	0.020	0.003	11.647	-0.051	-0.051	0.000	0.000	0.000	0.000
209	B	239	ALA	0	-0.036	-0.023	14.597	0.018	0.018	0.000	0.000	0.000	0.000
210	B	240	VAL	0	0.017	0.031	17.469	0.049	0.049	0.000	0.000	0.000	0.000
211	B	241	LYS	1	0.834	0.898	16.678	0.307	0.307	0.000	0.000	0.000	0.000
212	B	242	GLY	0	0.059	0.037	20.587	0.020	0.020	0.000	0.000	0.000	0.000
213	B	243	VAL	0	-0.022	-0.012	21.064	-0.019	-0.019	0.000	0.000	0.000	0.000
214	B	244	GLU	-1	-0.842	-0.896	23.965	-0.112	-0.112	0.000	0.000	0.000	0.000
215	B	245	ILE	0	0.040	-0.001	26.000	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	246	GLY	0	0.043	0.032	29.916	0.008	0.008	0.000	0.000	0.000	0.000
217	B	247	ASP	-1	-0.835	-0.892	33.192	-0.082	-0.082	0.000	0.000	0.000	0.000
218	B	248	GLY	0	-0.040	-0.019	31.314	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	249	PHE	0	0.017	-0.028	26.619	0.008	0.008	0.000	0.000	0.000	0.000
220	B	250	ALA	0	-0.032	0.004	32.030	0.007	0.007	0.000	0.000	0.000	0.000
221	B	251	VAL	0	0.016	0.007	34.539	0.006	0.006	0.000	0.000	0.000	0.000
222	B	252	ALA	0	-0.060	-0.024	33.991	0.006	0.006	0.000	0.000	0.000	0.000
223	B	253	GLY	0	-0.046	-0.025	36.007	0.005	0.005	0.000	0.000	0.000	0.000
224	B	254	GLN	0	-0.082	-0.035	39.091	0.004	0.004	0.000	0.000	0.000	0.000
225	B	255	PHE	0	-0.017	-0.023	41.100	0.003	0.003	0.000	0.000	0.000	0.000
226	B	256	GLY	0	-0.011	0.000	43.923	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	257	HIS	0	-0.064	-0.041	44.750	0.003	0.003	0.000	0.000	0.000	0.000
228	B	258	GLU	-1	-0.873	-0.958	42.800	-0.053	-0.053	0.000	0.000	0.000	0.000
229	B	259	THR	0	-0.019	-0.006	46.458	0.000	0.000	0.000	0.000	0.000	0.000
230	B	260	ARG	1	0.902	0.949	48.736	0.023	0.023	0.000	0.000	0.000	0.000
231	B	261	ASP	-1	-0.940	-0.964	52.197	-0.027	-0.027	0.000	0.000	0.000	0.000
232	B	262	GLU	-1	-0.789	-0.871	51.737	-0.039	-0.039	0.000	0.000	0.000	0.000
233	B	263	LEU	0	-0.028	-0.020	55.367	0.002	0.002	0.000	0.000	0.000	0.000
234	B	264	THR	0	-0.024	-0.036	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	265	SER	0	-0.050	-0.027	56.783	0.000	0.000	0.000	0.000	0.000	0.000
236	B	266	HIS	0	-0.090	-0.041	49.668	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	267	GLY	0	0.084	0.035	50.228	0.001	0.001	0.000	0.000	0.000	0.000
238	B	268	PHE	0	-0.010	0.017	45.766	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	269	LEU	0	-0.041	-0.017	43.780	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	270	ALA	0	0.044	0.025	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	271	ASN	0	-0.081	-0.056	36.514	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	272	HIS	0	0.027	0.006	37.772	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	273	ALA	0	-0.004	-0.005	35.566	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	274	GLY	0	0.031	0.007	33.659	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	275	GLY	0	0.024	0.030	33.210	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	276	ILE	0	-0.068	-0.009	29.221	0.000	0.000	0.000	0.000	0.000	0.000
247	B	277	LEU	0	0.057	0.028	33.379	0.002	0.002	0.000	0.000	0.000	0.000
248	B	278	GLY	0	-0.040	-0.022	33.914	0.002	0.002	0.000	0.000	0.000	0.000
249	B	279	GLY	0	0.002	-0.006	30.252	0.003	0.003	0.000	0.000	0.000	0.000
250	B	280	ILE	0	0.039	0.011	30.141	-0.005	-0.005	0.000	0.000	0.000	0.000
251	B	281	SER	0	-0.019	-0.039	32.477	0.002	0.002	0.000	0.000	0.000	0.000
252	B	282	SER	0	-0.030	-0.036	33.928	0.007	0.007	0.000	0.000	0.000	0.000
253	B	283	GLY	0	0.031	0.025	37.066	0.006	0.006	0.000	0.000	0.000	0.000
254	B	284	GLN	0	-0.035	-0.012	37.839	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	285	THR	0	-0.009	0.003	35.868	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	286	ILE	0	-0.002	-0.017	29.824	0.002	0.002	0.000	0.000	0.000	0.000
257	B	287	ARG	1	0.853	0.934	31.865	0.094	0.094	0.000	0.000	0.000	0.000
258	B	288	VAL	0	0.018	-0.001	25.276	0.001	0.001	0.000	0.000	0.000	0.000
259	B	289	ALA	0	-0.003	0.012	27.631	-0.003	-0.003	0.000	0.000	0.000	0.000
260	B	290	ILE	0	0.023	0.012	21.657	-0.008	-0.008	0.000	0.000	0.000	0.000
261	B	291	ALA	0	0.041	0.020	23.649	0.011	0.011	0.000	0.000	0.000	0.000
262	B	292	LEU	0	-0.040	-0.007	20.200	-0.026	-0.026	0.000	0.000	0.000	0.000
263	B	293	LYS	1	0.943	0.963	17.293	0.313	0.313	0.000	0.000	0.000	0.000
264	B	294	PRO	0	0.030	0.004	21.837	-0.015	-0.015	0.000	0.000	0.000	0.000
265	B	295	THR	0	-0.064	-0.034	18.735	-0.032	-0.032	0.000	0.000	0.000	0.000
266	B	296	ALA	0	0.046	0.041	19.050	0.017	0.017	0.000	0.000	0.000	0.000
267	B	317	LYS	1	0.998	0.994	23.689	0.149	0.149	0.000	0.000	0.000	0.000
268	B	318	GLY	0	0.030	0.007	29.152	0.000	0.000	0.000	0.000	0.000	0.000
269	B	319	ARG	1	0.846	0.950	19.491	0.235	0.235	0.000	0.000	0.000	0.000
270	B	320	HIS	0	0.076	0.027	26.734	0.005	0.005	0.000	0.000	0.000	0.000
271	B	321	ASP	-1	-0.865	-0.963	23.330	-0.199	-0.199	0.000	0.000	0.000	0.000
272	B	322	PRO	0	0.032	0.052	25.705	-0.011	-0.011	0.000	0.000	0.000	0.000
273	B	323	CYS	0	-0.020	-0.017	25.702	-0.008	-0.008	0.000	0.000	0.000	0.000
274	B	324	VAL	0	0.008	-0.014	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	325	GLY	0	0.045	0.022	22.176	-0.017	-0.017	0.000	0.000	0.000	0.000
276	B	326	VAL	0	0.092	0.047	23.177	-0.011	-0.011	0.000	0.000	0.000	0.000
277	B	327	ARG	1	0.843	0.929	22.310	0.222	0.222	0.000	0.000	0.000	0.000
278	B	328	ALA	0	-0.008	0.000	20.703	-0.020	-0.020	0.000	0.000	0.000	0.000
279	B	329	THR	0	0.031	0.020	21.742	-0.008	-0.008	0.000	0.000	0.000	0.000
280	B	330	PRO	0	0.009	0.012	23.554	-0.005	-0.005	0.000	0.000	0.000	0.000
281	B	331	ILE	0	-0.024	-0.006	16.317	-0.010	-0.010	0.000	0.000	0.000	0.000
282	B	332	ALA	0	0.025	0.013	20.824	-0.014	-0.014	0.000	0.000	0.000	0.000
283	B	333	GLU	-1	-0.761	-0.866	22.346	-0.186	-0.186	0.000	0.000	0.000	0.000
284	B	334	ALA	0	-0.035	-0.021	20.747	0.008	0.008	0.000	0.000	0.000	0.000
285	B	335	MET	0	-0.036	-0.022	17.355	-0.019	-0.019	0.000	0.000	0.000	0.000
286	B	336	LEU	0	0.045	0.022	20.819	0.013	0.013	0.000	0.000	0.000	0.000
287	B	337	ALA	0	0.011	0.008	24.215	0.018	0.018	0.000	0.000	0.000	0.000
288	B	338	ILE	0	-0.010	-0.011	18.512	0.013	0.013	0.000	0.000	0.000	0.000
289	B	339	VAL	0	0.001	0.015	21.107	0.013	0.013	0.000	0.000	0.000	0.000
290	B	340	LEU	0	0.012	-0.004	23.113	0.023	0.023	0.000	0.000	0.000	0.000
291	B	341	MET	0	-0.006	0.017	24.764	0.021	0.021	0.000	0.000	0.000	0.000
292	B	342	ASP	-1	-0.750	-0.869	22.279	-0.131	-0.131	0.000	0.000	0.000	0.000
293	B	343	HIS	0	-0.005	-0.025	23.658	0.028	0.028	0.000	0.000	0.000	0.000
294	B	344	PHE	0	-0.038	-0.018	27.118	0.017	0.017	0.000	0.000	0.000	0.000
295	B	345	LEU	0	-0.055	-0.033	25.294	0.013	0.013	0.000	0.000	0.000	0.000
296	B	346	ARG	1	0.756	0.862	21.897	0.114	0.114	0.000	0.000	0.000	0.000
297	B	347	HIS	0	0.026	0.003	28.357	0.012	0.012	0.000	0.000	0.000	0.000
298	B	348	ARG	1	0.904	0.958	30.556	0.078	0.078	0.000	0.000	0.000	0.000
299	B	349	ALA	0	-0.068	-0.032	29.822	0.006	0.006	0.000	0.000	0.000	0.000
300	B	350	GLN	0	-0.040	-0.010	29.285	0.013	0.013	0.000	0.000	0.000	0.000
301	B	351	ASN	0	-0.038	-0.013	33.631	0.005	0.005	0.000	0.000	0.000	0.000
302	B	352	ALA	0	-0.076	-0.026	37.004	0.000	0.000	0.000	0.000	0.000	0.000
303	B	353	ASP	-1	-0.868	-0.942	39.314	-0.037	-0.037	0.000	0.000	0.000	0.000
304	B	354	VAL	0	-0.073	-0.049	38.864	0.000	0.000	0.000	0.000	0.000	0.000
305	B	355	VAL	0	0.005	0.000	41.433	0.003	0.003	0.000	0.000	0.000	0.000
306	B	356	PRO	0	-0.111	-0.015	43.461	0.000	0.000	0.000	0.000	0.000	0.000
307	B	357	PRO	0	0.069	0.023	41.970	0.000	0.000	0.000	0.000	0.000	0.000
308	B	358	PHE	0	0.000	-0.024	40.426	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	359	ALA	0	0.017	0.018	45.332	0.003	0.003	0.000	0.000	0.000	0.000
310	B	360	PRO	0	0.012	0.007	47.766	0.000	0.000	0.000	0.000	0.000	0.000
311	B	361	ILE	0	0.014	-0.020	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	362	GLU	-1	-0.839	-0.878	42.944	-0.070	-0.070	0.000	0.000	0.000	0.000
313	B	363	PRO	0	-0.030	-0.012	42.361	-0.006	-0.006	0.000	0.000	0.000	0.000

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