FMO DATABASE

FMODB ID: QY6VY

Calculation Name: 4OSE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OSE

Chain ID: A

ChEMBL ID:

UniProt ID: Q68WT4

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4359829.432632
FMO2-HF: Nuclear repulsion	4245729.410996
FMO2-HF: Total energy	-114100.021637
FMO2-MP2: Total energy	-114434.777738

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-17.213	-7.269	10.12	-5.838	-14.225	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.015

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	3	ILE	0	0.003	-0.004	2.395	-1.297	1.441	1.177	-1.081	-2.834	0.002
4	A	4	ASN	0	0.022	0.031	4.919	-0.009	0.030	-0.001	-0.008	-0.029	0.000
5	A	5	SER	0	-0.021	-0.028	8.479	0.236	0.236	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.008	0.025	11.719	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.855	0.924	15.253	0.089	0.089	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.026	0.014	18.557	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.010	0.029	20.910	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.010	-0.007	24.485	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.049	-0.066	23.257	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.053	0.016	28.873	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.046	-0.026	27.774	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.050	0.024	31.794	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.022	0.038	34.712	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.054	0.003	33.427	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.052	0.005	34.562	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.029	-0.013	29.920	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.045	0.020	29.759	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.038	-0.010	24.862	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.052	0.012	25.474	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.012	0.015	22.167	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.792	0.879	18.978	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.914	0.939	12.282	0.135	0.135	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.042	-0.021	13.389	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.017	-0.010	9.498	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.030	-0.032	8.292	0.122	0.122	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.027	0.018	2.673	-1.080	-0.578	1.266	-0.316	-1.452	0.000
29	A	29	GLU	-1	-0.809	-0.883	4.449	0.185	0.364	-0.001	-0.025	-0.154	0.000
30	A	30	PHE	0	0.025	-0.005	2.322	-5.352	-2.310	4.151	-2.043	-5.150	-0.023
31	A	31	GLY	0	0.047	0.034	4.514	-0.395	-0.362	-0.001	-0.008	-0.024	0.000
32	A	32	ASP	-1	-0.790	-0.879	7.390	0.414	0.414	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.044	0.002	9.123	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.838	0.895	11.168	-0.280	-0.280	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.022	0.004	12.933	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.997	0.996	14.744	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.087	-0.035	16.015	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.034	0.020	12.707	0.031	0.031	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.007	0.006	12.303	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.016	-0.004	11.820	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.026	-0.001	9.952	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.001	0.003	11.987	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.034	0.023	12.044	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.088	0.020	14.298	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.008	-0.005	17.242	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.013	0.001	18.232	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.740	0.848	12.063	-0.699	-0.699	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.009	-0.029	9.059	0.275	0.275	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.021	0.004	7.480	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.853	0.907	2.874	-10.319	-10.456	3.136	-1.060	-1.940	0.014
51	A	51	ASP	-1	-0.779	-0.845	6.736	0.887	0.887	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.021	-0.017	8.451	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.749	-0.839	3.823	6.124	7.731	0.242	-0.700	-1.149	-0.007
54	A	54	LYS	1	0.783	0.892	6.053	-0.786	-0.786	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.067	0.033	8.807	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.004	-0.002	6.150	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.912	0.947	3.956	-2.214	-1.968	0.000	-0.028	-0.218	0.000
58	A	58	GLU	-1	-0.786	-0.845	7.200	0.248	0.248	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.005	0.004	10.577	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.080	-0.052	7.110	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.810	0.887	9.093	-0.252	-0.252	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.020	0.003	11.617	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.033	-0.035	12.126	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.832	0.916	9.456	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.026	-0.006	7.696	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.010	0.002	7.325	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.031	0.011	6.959	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.001	0.004	8.568	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.031	0.017	8.686	0.205	0.205	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.032	-0.022	12.129	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.034	-0.002	15.902	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.029	0.024	17.782	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.811	0.919	13.902	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.008	-0.030	8.949	0.083	0.083	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.880	-0.900	8.299	0.416	0.416	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.061	-0.047	11.215	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.789	-0.868	14.073	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.013	-0.006	17.357	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.057	-0.027	20.175	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.995	0.996	23.417	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.976	0.992	26.412	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.075	0.038	26.754	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.057	0.019	27.570	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.030	-0.010	26.184	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.001	-0.020	20.989	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.024	-0.009	25.061	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.110	0.022	23.431	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.016	0.005	25.242	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.007	-0.016	22.904	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.057	0.041	20.714	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.012	0.020	21.000	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.892	0.947	22.847	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.743	-0.845	19.130	0.083	0.083	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.011	-0.008	17.724	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.015	-0.008	19.185	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.038	-0.026	21.324	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.010	0.002	11.651	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.028	-0.001	16.900	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.943	0.982	18.843	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.905	0.952	17.663	0.045	0.045	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.026	0.020	12.353	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.047	-0.020	16.036	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.003	0.010	14.189	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.889	0.932	17.739	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.047	-0.022	19.785	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.039	0.045	16.575	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.020	-0.021	16.745	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.001	0.001	16.261	0.017	0.017	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.033	0.015	13.071	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.002	0.011	15.156	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.062	0.027	15.678	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.004	0.005	18.080	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.024	0.017	18.350	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.081	0.037	17.517	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.017	0.005	18.504	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.011	0.007	20.844	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.032	-0.013	19.363	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.034	0.024	21.031	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.008	-0.012	21.710	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.002	-0.008	25.237	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.004	0.006	21.169	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.049	0.024	24.640	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.105	-0.046	26.263	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.910	0.959	28.196	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.016	-0.016	26.200	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.867	0.935	27.715	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.046	0.022	27.921	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.033	-0.002	22.619	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.041	-0.029	20.271	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.955	0.990	20.349	-0.167	-0.167	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.057	-0.038	21.084	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.027	-0.012	20.894	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.017	0.010	17.615	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.034	-0.018	19.589	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.011	-0.031	17.448	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.702	-0.832	20.476	0.212	0.212	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.021	-0.014	22.081	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.008	24.991	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.044	-0.041	28.110	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.075	-0.044	31.039	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.004	0.008	27.735	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.858	-0.919	31.825	0.102	0.102	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.079	0.026	32.997	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.019	0.013	33.845	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.009	-0.008	30.589	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.011	-0.010	27.943	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.006	0.008	29.767	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.914	0.970	28.375	-0.150	-0.150	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.023	-0.015	24.778	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.041	0.022	26.530	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.825	-0.904	28.103	0.099	0.099	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.005	0.002	25.855	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.013	0.016	23.659	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.821	0.904	25.005	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.846	0.918	27.843	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.017	-0.001	24.739	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.021	0.004	22.218	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.038	-0.014	22.519	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.028	-0.015	19.231	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.759	-0.860	21.242	0.028	0.028	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.773	-0.881	19.435	0.048	0.048	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.013	-0.007	13.501	0.027	0.027	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.019	0.025	17.086	0.038	0.038	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.007	-0.029	19.958	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.044	-0.021	17.077	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.835	0.898	16.469	-0.167	-0.167	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.795	-0.908	18.318	0.182	0.182	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.021	0.018	20.017	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.038	-0.037	14.948	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.779	0.881	19.557	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.005	0.006	21.774	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.078	-0.034	19.790	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.057	-0.028	16.644	0.028	0.028	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.084	0.051	21.091	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.015	-0.007	23.538	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.015	0.011	16.687	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.005	-0.007	20.286	0.013	0.013	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.012	0.007	15.072	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.852	0.915	19.073	-0.233	-0.233	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.002	0.008	16.479	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.757	-0.876	17.430	0.245	0.245	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.827	-0.916	14.360	0.224	0.224	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.851	-0.943	12.666	0.623	0.623	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.013	-0.003	13.116	0.125	0.125	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.825	-0.878	13.188	0.249	0.249	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.088	-0.077	3.955	-0.818	-0.408	0.038	-0.115	-0.333	0.000
187	A	187	LEU	0	-0.007	-0.008	9.191	0.236	0.236	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.018	0.001	11.337	0.038	0.038	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.916	0.975	4.775	0.131	0.172	-0.001	-0.001	-0.038	0.000
190	A	190	TYR	0	-0.005	0.004	3.036	-2.075	-0.831	0.114	-0.453	-0.904	-0.003
191	A	191	SER	0	-0.036	-0.017	8.505	0.027	0.027	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.029	-0.003	12.212	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.016	-0.001	11.713	0.022	0.022	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.025	0.023	13.595	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.073	-0.042	16.111	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.026	-0.001	19.145	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.051	0.018	22.095	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.012	0.005	21.151	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.818	0.911	21.498	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.007	0.001	14.135	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.895	0.940	17.403	-0.156	-0.156	0.000	0.000	0.000	0.000
202	A	202	MET	0	0.051	0.021	16.281	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.005	0.013	10.391	-0.133	-0.133	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.015	-0.021	14.048	0.064	0.064	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.755	-0.859	16.791	0.071	0.071	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.035	0.012	20.073	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.084	-0.057	22.919	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.033	-0.008	19.453	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.049	-0.017	23.698	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.941	0.996	26.016	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	218	GLN	0	-0.011	0.005	34.174	0.002	0.002	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.902	-0.962	35.875	0.083	0.083	0.000	0.000	0.000	0.000
213	A	220	ASP	-1	-0.850	-0.940	35.127	0.097	0.097	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.007	-0.006	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	222	LYS	1	0.843	0.928	33.370	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.033	0.009	28.040	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	224	TRP	0	0.059	0.021	32.104	0.003	0.003	0.000	0.000	0.000	0.000
218	A	225	SER	0	0.006	0.007	34.734	0.001	0.001	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.029	-0.018	28.684	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	227	TRP	0	0.039	-0.004	27.714	0.005	0.005	0.000	0.000	0.000	0.000
221	A	228	ASN	0	0.072	0.034	31.339	0.005	0.005	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.907	0.964	32.690	-0.086	-0.086	0.000	0.000	0.000	0.000
223	A	230	ILE	0	0.008	0.025	26.906	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.890	0.939	29.619	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	232	CYS	0	0.039	0.044	25.361	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.841	0.921	24.466	-0.159	-0.159	0.000	0.000	0.000	0.000
227	A	234	ILE	0	0.020	0.003	24.788	0.012	0.012	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.009	0.013	21.022	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.032	-0.017	23.245	0.014	0.014	0.000	0.000	0.000	0.000
230	A	237	ILE	0	0.037	0.025	19.342	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	238	HIS	1	0.800	0.881	23.564	-0.159	-0.159	0.000	0.000	0.000	0.000
232	A	239	GLY	0	0.059	0.041	25.608	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	240	MET	0	-0.093	-0.050	26.163	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.918	0.974	27.596	-0.174	-0.174	0.000	0.000	0.000	0.000
235	A	242	SER	0	-0.040	-0.048	26.705	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	243	GLN	0	-0.013	-0.019	28.779	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	244	ILE	0	-0.026	0.008	25.974	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.011	0.009	26.659	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	246	THR	0	0.078	0.036	29.292	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.913	0.923	32.625	-0.122	-0.122	0.000	0.000	0.000	0.000
241	A	248	SER	0	0.066	0.036	34.523	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	249	THR	0	-0.006	0.002	31.875	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	250	ILE	0	0.072	0.029	29.605	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	251	GLN	0	0.001	-0.006	33.161	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.892	0.943	36.738	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	253	MET	0	-0.016	0.031	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.882	0.959	31.455	-0.121	-0.121	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.905	0.973	35.645	-0.081	-0.081	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.032	-0.016	35.767	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	257	ASN	0	-0.046	-0.033	31.611	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	258	THR	0	0.027	0.032	32.432	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.038	-0.041	28.296	0.004	0.004	0.000	0.000	0.000	0.000
253	A	260	ASP	-1	-0.791	-0.863	26.900	0.134	0.134	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.066	-0.046	27.484	0.007	0.007	0.000	0.000	0.000	0.000
255	A	262	TYR	0	0.065	0.040	21.018	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.783	-0.890	25.613	0.144	0.144	0.000	0.000	0.000	0.000
257	A	264	ILE	0	0.048	0.029	21.833	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.942	0.950	26.140	-0.136	-0.136	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.042	-0.051	21.467	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	267	ALA	0	0.023	0.025	22.946	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.022	-0.033	24.365	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	269	HIS	0	-0.110	-0.047	23.305	0.023	0.023	0.000	0.000	0.000	0.000
263	A	270	ALA	0	0.023	-0.016	19.954	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	271	PRO	0	-0.005	-0.008	19.591	0.018	0.018	0.000	0.000	0.000	0.000
265	A	272	SER	0	0.067	0.039	15.407	0.030	0.030	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.049	-0.019	13.977	0.074	0.074	0.000	0.000	0.000	0.000
267	A	274	MET	0	-0.037	-0.010	10.324	0.074	0.074	0.000	0.000	0.000	0.000
268	A	275	ASN	0	-0.005	-0.011	14.272	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.763	-0.896	14.998	0.337	0.337	0.000	0.000	0.000	0.000
270	A	277	GLU	-1	-0.846	-0.907	17.266	0.188	0.188	0.000	0.000	0.000	0.000
271	A	278	GLU	-1	-0.805	-0.872	17.954	0.333	0.333	0.000	0.000	0.000	0.000
272	A	279	ILE	0	-0.030	-0.021	12.738	0.002	0.002	0.000	0.000	0.000	0.000
273	A	280	TYR	0	0.025	-0.014	15.362	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	281	TYR	0	-0.023	0.005	18.795	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	282	ILE	0	-0.001	-0.007	16.586	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.812	-0.904	15.822	0.273	0.273	0.000	0.000	0.000	0.000
277	A	284	SER	0	-0.007	0.003	18.304	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	285	TRP	0	-0.058	-0.065	21.135	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.053	-0.032	16.764	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.900	0.957	18.421	-0.215	-0.215	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.011	0.020	22.486	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.906	0.955	24.842	-0.138	-0.138	0.000	0.000	0.000	0.000
283	A	290	SER	0	0.068	0.044	22.959	0.009	0.009	0.000	0.000	0.000	0.000

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