FMO DATABASE

FMODB ID: 6YNGZ

Calculation Name: 2OWY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYX7

Base Structure: X-ray

Registration Date: 2023-09-21

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4003291.636211
FMO2-HF: Nuclear repulsion	3884809.828324
FMO2-HF: Total energy	-118481.807887
FMO2-MP2: Total energy	-118830.597443

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.
-10.648	-2.369	25.245	-9.939	-23.585	-0.011

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 : -0.022 / q_NPA : -0.018

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	PHE	0	-0.022	-0.024	2.411	-2.431	0.950	1.069	-1.178	-3.272	0.001
4	A	4	ARG	1	0.925	0.957	3.897	1.748	1.910	0.001	-0.010	-0.152	0.000
5	A	5	ASN	0	-0.080	-0.057	6.246	0.517	0.517	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.043	0.031	7.216	-0.192	-0.192	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	0.031	9.757	0.103	0.103	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.043	0.012	11.816	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.028	-0.018	13.688	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.851	0.912	16.414	0.187	0.187	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.010	-0.009	17.766	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.056	-0.042	20.696	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.063	-0.045	23.463	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.896	-0.934	22.941	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.043	-0.022	17.468	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.029	-0.020	21.127	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.039	-0.026	15.224	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.823	-0.877	19.598	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.031	0.002	16.094	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.824	-0.925	17.079	0.161	0.161	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.001	0.012	19.332	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.030	-0.031	13.379	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.889	-0.964	15.056	0.348	0.348	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.909	0.953	16.890	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.023	0.020	19.139	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	-0.020	12.854	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.036	0.018	16.852	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.957	-0.965	18.698	0.143	0.143	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.766	0.898	18.025	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.066	0.048	16.275	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.080	-0.034	14.054	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.915	0.949	16.194	-0.170	-0.170	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.006	0.000	18.978	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.030	0.000	20.421	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.076	0.041	22.067	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.061	-0.049	25.828	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.041	0.005	27.913	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.838	-0.914	23.491	0.120	0.120	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.008	-0.010	24.037	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.050	-0.043	18.978	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.001	0.013	18.604	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.026	-0.046	12.302	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.026	0.030	14.544	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.003	-0.001	11.381	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.037	-0.040	10.008	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.027	0.032	9.781	0.140	0.140	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.077	-0.018	5.125	0.132	0.250	-0.001	-0.017	-0.100	0.000
48	A	48	PHE	0	0.036	0.015	1.872	-0.464	-0.394	6.174	-2.245	-3.999	0.003
49	A	49	GLY	0	0.032	0.016	6.831	-0.177	-0.177	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.924	0.956	10.304	-0.357	-0.357	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.014	-0.016	13.056	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.049	-0.043	15.892	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.874	-0.932	18.348	0.238	0.238	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.081	-0.017	12.705	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.037	0.007	12.522	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.006	-0.002	11.794	0.149	0.149	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.046	-0.021	10.337	0.152	0.152	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.085	-0.046	7.151	0.062	0.062	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.002	-0.012	8.804	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.011	0.005	8.297	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.038	-0.012	10.242	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.845	-0.922	13.383	-0.231	-0.231	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.024	-0.015	9.245	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.014	-0.004	10.087	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.024	0.005	3.318	-0.566	0.433	0.282	-0.255	-1.026	0.001
66	A	66	ILE	0	0.049	0.020	7.027	0.038	0.038	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.002	-0.016	6.064	0.524	0.524	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.027	0.033	7.840	-0.273	-0.273	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.925	0.957	9.083	-0.656	-0.656	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.968	0.986	11.212	-0.130	-0.130	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.904	-0.961	13.688	0.266	0.266	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.915	-0.971	16.432	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.874	0.974	18.946	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.067	-0.027	20.798	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.037	0.013	23.048	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.006	-0.004	25.320	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.074	0.029	27.039	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.061	-0.054	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.090	0.045	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.010	0.021	30.519	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.880	0.937	32.942	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.892	-0.962	35.276	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.043	0.035	36.158	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.020	-0.016	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.795	0.902	38.880	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.822	-0.891	41.016	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.868	0.953	41.836	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.082	-0.064	43.774	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.842	-0.917	46.120	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.871	-0.936	45.877	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.032	-0.013	46.770	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.887	-0.967	49.704	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.039	0.003	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.034	-0.026	52.008	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.003	-0.008	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.026	-0.011	55.531	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.845	0.934	50.212	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.955	0.986	51.749	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.052	0.041	45.777	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.039	-0.060	48.128	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.956	0.949	44.574	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	1.046	1.023	43.631	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.856	-0.901	44.241	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.895	0.952	42.003	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.975	-0.986	39.341	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.039	0.028	39.247	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.020	-0.004	39.989	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.943	0.967	33.927	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.876	-0.929	35.420	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.900	-0.953	35.750	0.032	0.032	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.041	-0.003	34.719	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.018	-0.009	30.417	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.008	0.016	32.046	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.039	-0.020	33.677	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.055	-0.062	31.204	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.006	0.011	26.757	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.049	-0.019	27.771	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.904	0.955	28.780	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.040	0.001	25.267	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.017	0.000	22.227	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.012	0.005	17.743	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.937	0.972	15.088	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.937	0.963	13.038	-0.348	-0.348	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.055	-0.027	10.039	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.011	-0.002	6.041	0.130	0.130	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.036	-0.005	5.895	-0.386	-0.386	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.042	0.037	2.668	-1.170	-4.006	13.239	-2.526	-7.877	0.002
128	A	128	ALA	0	0.000	-0.006	4.947	-0.942	-0.882	-0.001	-0.039	-0.019	0.000
129	A	129	ALA	0	0.034	0.015	6.698	0.301	0.301	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.018	-0.005	8.368	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.083	0.039	11.786	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.060	0.019	13.412	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.023	-0.009	16.814	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.017	-0.013	14.080	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.037	-0.011	17.786	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.013	-0.001	14.558	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.010	0.006	12.339	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.043	-0.019	8.977	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.031	0.006	8.475	0.184	0.184	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.824	-0.912	3.008	-4.445	-3.383	0.333	-0.629	-0.766	-0.006
141	A	141	SER	0	-0.063	-0.048	6.069	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.035	0.023	9.043	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.089	-0.036	12.169	0.067	0.067	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.175	0.059	13.491	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.810	0.899	15.962	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.928	0.956	11.154	0.170	0.170	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.094	0.048	12.104	0.054	0.054	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.880	-0.939	12.995	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.844	-0.905	14.469	0.054	0.054	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.055	-0.013	10.197	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.052	0.011	13.295	0.030	0.030	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.046	-0.017	15.759	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.003	0.010	15.599	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.021	0.021	13.852	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.907	0.957	16.804	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-1.004	-1.004	20.236	0.103	0.103	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.044	-0.047	18.233	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.011	0.012	17.506	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.021	0.018	21.220	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.073	-0.056	23.149	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.039	0.012	16.918	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.004	-0.005	21.320	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.046	0.034	17.915	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.907	0.956	20.780	0.089	0.089	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.007	0.015	18.351	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.018	0.012	17.538	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.022	-0.010	19.794	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.018	0.007	22.359	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.933	0.968	24.984	0.124	0.124	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	0.021	27.831	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.004	-0.005	27.228	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.080	0.039	23.286	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.019	0.007	25.465	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.031	0.006	27.241	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.049	0.026	26.064	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.002	-0.005	22.383	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.022	-0.048	26.496	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.925	-0.963	29.934	-0.118	-0.118	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.026	0.031	22.688	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.024	-0.004	27.937	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.895	0.946	30.203	0.098	0.098	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.030	-0.023	32.606	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.067	-0.032	31.664	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.939	-0.957	30.603	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.015	-0.013	25.486	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.033	-0.018	26.088	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.030	-0.013	25.254	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.867	-0.913	22.199	-0.234	-0.234	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.086	-0.025	18.448	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.014	0.000	22.329	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.009	-0.004	22.769	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.031	-0.003	19.661	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.869	-0.933	23.592	-0.176	-0.176	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.865	-0.925	21.015	-0.234	-0.234	0.000	0.000	0.000	0.000
195	A	195	CYS	0	0.012	0.001	23.709	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.912	-0.949	24.419	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.011	0.004	26.107	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.869	0.911	26.736	0.124	0.124	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.797	-0.880	31.387	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.006	0.010	33.929	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.057	-0.022	35.611	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.835	-0.923	36.393	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-1.006	-1.001	35.827	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.072	-0.025	36.416	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.020	-0.020	34.921	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.055	-0.051	28.471	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.045	-0.014	30.765	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.930	0.966	24.964	0.113	0.113	0.000	0.000	0.000	0.000
209	A	209	CYS	0	0.003	0.010	27.176	0.012	0.012	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.980	0.972	24.259	0.124	0.124	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.903	0.969	24.992	0.140	0.140	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.029	-0.022	26.911	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.781	-0.849	28.532	-0.125	-0.125	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.042	-0.044	26.269	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.054	-0.041	30.546	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.020	0.026	33.559	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.893	-0.975	35.926	-0.069	-0.069	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.940	-0.964	35.756	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.001	0.000	31.103	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.025	0.012	34.131	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.013	-0.006	36.590	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.023	-0.007	34.608	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.023	0.014	31.904	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.152	-0.053	35.785	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.060	-0.034	38.792	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.000	0.002	37.825	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.804	0.927	32.828	0.082	0.082	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.021	0.013	30.501	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.023	-0.001	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.054	-0.014	24.373	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.020	-0.039	20.110	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.014	0.016	21.224	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.034	0.008	19.307	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.030	-0.012	18.691	0.031	0.031	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.070	0.040	17.983	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	236	TRP	0	0.017	0.005	15.109	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.003	-0.002	18.088	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.901	-0.959	18.790	-0.245	-0.245	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.941	0.977	14.191	0.322	0.322	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.017	0.007	12.094	-0.081	-0.081	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.014	0.015	14.021	0.086	0.086	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.025	-0.041	13.344	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.020	0.002	14.885	0.071	0.071	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.022	0.025	15.885	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.922	18.237	-0.230	-0.230	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.863	-0.952	20.151	-0.169	-0.169	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.839	0.923	19.782	0.156	0.156	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.018	-0.009	18.376	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.024	-0.009	14.938	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.014	0.023	11.485	0.012	0.012	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.871	0.918	11.593	0.213	0.213	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.763	0.842	11.611	0.347	0.347	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.036	0.039	7.585	0.072	0.072	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.812	0.889	9.099	0.693	0.693	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.062	0.029	7.066	-0.082	-0.082	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.897	-0.958	10.934	-0.281	-0.281	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.875	-0.927	12.134	-0.180	-0.180	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.015	-0.002	12.774	0.045	0.045	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.036	-0.011	10.394	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.053	-0.051	7.378	0.063	0.063	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.870	-0.950	9.218	0.174	0.174	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.093	-0.039	11.932	0.031	0.031	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.009	-0.004	7.038	0.018	0.018	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.964	-0.981	8.974	0.468	0.468	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.868	0.936	10.444	-0.078	-0.078	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.936	-0.973	11.269	0.012	0.012	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.003	0.002	9.449	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.074	-0.019	10.308	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.949	-0.990	12.892	0.278	0.278	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.948	-0.960	11.924	0.370	0.370	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.033	-0.005	8.547	0.050	0.050	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.045	-0.027	6.959	0.179	0.179	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.084	0.058	6.921	-0.109	-0.109	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.063	0.033	7.034	0.010	0.010	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.095	-0.062	2.812	-0.624	0.765	0.285	-0.457	-1.218	0.001
276	A	276	ASP	-1	-0.873	-0.925	2.743	-2.373	-0.869	0.785	-1.082	-1.208	-0.011
277	A	277	ALA	0	0.087	0.069	5.416	-0.317	-0.317	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.002	-0.015	3.103	3.412	3.857	1.163	-0.539	-1.069	-0.002
279	A	279	PHE	0	-0.016	-0.010	2.178	-4.362	-2.642	1.745	-1.245	-2.220	0.000
280	A	280	THR	0	0.029	0.011	2.973	0.597	0.373	0.163	0.389	-0.328	0.000
281	A	281	LEU	0	0.030	0.018	6.769	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.011	0.027	3.600	-0.987	-0.558	0.008	-0.106	-0.331	0.000
283	A	283	MET	0	-0.061	-0.018	6.434	0.319	0.319	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.006	-0.005	8.577	0.218	0.218	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.039	-0.007	10.121	0.117	0.117	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.014	-0.013	6.996	0.035	0.035	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.030	-0.018	11.997	0.106	0.106	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.960	-0.968	14.548	-0.259	-0.259	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.000	-0.014	13.122	0.021	0.021	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.037	-0.025	12.795	0.035	0.035	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.023	0.002	16.364	0.044	0.044	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.083	0.040	19.393	0.031	0.031	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.013	0.003	16.498	0.022	0.022	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.034	-0.041	17.132	0.024	0.024	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.960	-0.970	21.939	-0.163	-0.163	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.018	0.025	22.909	0.018	0.018	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.084	-0.044	20.635	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.002	-0.001	24.950	0.012	0.012	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.014	-0.007	25.886	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.811	-0.900	21.753	-0.203	-0.203	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.996	-0.998	24.763	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.022	-0.014	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.048	-0.015	24.504	0.011	0.011	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.016	0.001	27.581	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.002	0.006	30.978	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.020	-0.010	32.321	0.001	0.001	0.000	0.000	0.000	0.000

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