FMO DATABASE

FMODB ID: ZVRYN

Calculation Name: 1X42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X42

Chain ID: A

ChEMBL ID:

UniProt ID: O58216

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3005685.460329
FMO2-HF: Nuclear repulsion	2912488.001341
FMO2-HF: Total energy	-93197.458989
FMO2-MP2: Total energy	-93469.246346

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.
-14.801	-7.636	7.013	-4.701	-9.478	-0.042

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 : -0.050 / 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	A	3	ARG	1	0.802	0.869	2.406	-3.905	-0.605	3.089	-2.137	-4.251	-0.010
4	A	4	ALA	0	-0.010	0.002	3.740	1.227	1.516	0.006	-0.030	-0.265	0.000
5	A	5	VAL	0	0.016	0.013	7.271	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.047	-0.020	9.950	0.229	0.229	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.022	-0.002	13.147	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.763	-0.876	16.767	-0.349	-0.349	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.002	-0.038	20.389	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.027	0.006	22.959	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.017	0.025	25.671	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.034	-0.014	19.413	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.038	-0.034	18.628	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.015	-0.010	22.678	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.025	0.019	26.358	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.055	0.024	28.667	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.897	-0.964	30.940	-0.218	-0.218	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.039	0.014	32.167	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.789	-0.865	31.888	-0.192	-0.192	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.073	0.059	33.802	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.935	0.975	36.678	0.160	0.160	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.046	-0.030	35.088	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.012	-0.040	34.695	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.014	-0.009	38.985	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.886	0.943	40.804	0.125	0.125	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.002	0.015	38.110	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.013	0.002	41.304	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.933	-0.977	45.030	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.888	-0.939	45.206	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.070	-0.041	45.153	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.073	-0.027	47.903	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.010	0.015	50.565	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.925	-0.971	52.535	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.106	-0.078	53.963	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.001	0.007	54.768	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.035	-0.017	50.864	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.005	-0.008	50.268	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.109	0.053	47.011	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.948	0.970	45.117	0.103	0.103	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.019	-0.001	45.815	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.002	0.000	46.690	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.006	-0.005	39.806	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.919	-0.951	42.160	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.813	-0.909	42.839	-0.094	-0.094	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.035	-0.062	38.410	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.920	-0.951	37.966	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.922	0.964	38.716	0.096	0.096	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.055	-0.039	40.096	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.000	-0.007	37.123	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.951	0.975	33.547	0.170	0.170	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.937	-0.964	35.785	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.032	-0.016	37.750	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.002	-0.020	32.768	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.028	-0.004	33.274	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.000	0.006	33.917	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.038	-0.020	33.444	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.038	0.034	29.478	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.058	-0.025	27.663	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.869	0.938	28.699	0.126	0.126	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.016	-0.021	30.549	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.038	-0.041	30.083	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.808	0.900	31.981	0.124	0.124	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.010	0.010	34.164	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.017	0.005	30.129	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.892	0.932	34.586	0.123	0.123	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.916	-0.960	37.186	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.054	-0.025	35.304	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.789	-0.884	35.230	-0.157	-0.157	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.871	-0.926	39.468	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.884	-0.926	42.325	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.030	-0.010	40.855	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.007	-0.002	43.509	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.859	0.940	45.203	0.092	0.092	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.989	1.002	46.546	0.092	0.092	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.042	-0.025	44.871	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.008	0.001	48.973	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.967	-0.976	51.192	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.813	0.917	50.137	0.083	0.083	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.044	-0.055	49.505	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.021	0.053	54.304	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.009	0.034	48.872	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.906	0.915	52.548	0.073	0.073	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.065	0.024	45.117	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.029	0.016	46.708	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.801	-0.945	47.379	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.016	0.033	45.427	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.028	-0.001	40.930	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.050	0.026	34.879	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.924	-0.963	39.240	-0.109	-0.109	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.071	-0.033	40.409	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.039	0.044	34.621	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.045	0.048	33.383	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.877	0.945	36.023	0.104	0.104	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.059	-0.035	37.710	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.764	0.831	32.356	0.178	0.178	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.033	-0.013	32.927	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.923	0.973	33.791	0.129	0.129	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.084	-0.062	35.828	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.036	0.051	31.629	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.951	-0.977	30.090	-0.200	-0.200	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.020	0.001	23.647	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.016	0.004	23.945	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.026	-0.026	24.658	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.754	-0.850	20.415	-0.406	-0.406	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.020	0.020	20.028	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.039	0.018	18.928	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.937	-0.964	18.218	-0.474	-0.474	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.028	0.012	14.643	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.031	0.017	14.345	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.930	0.949	14.069	0.347	0.347	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.092	-0.037	13.328	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.043	0.012	9.071	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.932	0.976	9.278	0.413	0.413	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.063	-0.016	10.022	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.850	0.931	5.743	1.497	1.497	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.029	-0.018	3.142	-1.190	-0.625	0.058	-0.083	-0.540	0.000
117	A	117	HIS	0	0.000	-0.001	6.340	0.473	0.473	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.008	-0.012	8.869	-0.225	-0.225	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.017	0.002	11.679	0.167	0.167	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.044	0.000	14.277	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.028	-0.022	15.482	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.017	-0.009	19.327	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.740	-0.862	22.953	-0.256	-0.256	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.061	-0.065	26.466	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.679	-0.797	28.153	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.019	-0.014	26.273	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.942	-0.962	28.376	-0.153	-0.153	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.001	-0.034	30.878	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.014	0.006	23.726	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.038	-0.009	23.568	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.033	0.022	27.663	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.003	-0.016	28.639	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.013	-0.009	22.574	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.910	-0.967	26.201	-0.226	-0.226	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.051	-0.008	28.014	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.061	-0.027	26.347	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.017	0.008	26.475	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.023	-0.027	21.354	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.935	0.991	21.091	0.196	0.196	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.903	-0.959	20.939	-0.294	-0.294	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.118	-0.068	17.618	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.021	-0.010	15.725	-0.083	-0.083	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.830	-0.908	11.795	-0.703	-0.703	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.030	-0.009	14.761	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.005	0.005	16.519	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.041	-0.027	18.314	0.039	0.039	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.014	0.008	20.734	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.062	0.027	24.107	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.912	-0.935	26.389	-0.162	-0.162	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.871	-0.925	23.096	-0.278	-0.278	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.024	-0.012	23.341	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.005	-0.005	25.202	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.062	-0.039	26.304	0.021	0.021	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.018	0.018	26.522	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.820	0.924	21.809	0.392	0.392	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.030	-0.028	23.535	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.000	0.001	23.170	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.048	0.015	20.678	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.970	0.986	20.114	0.140	0.140	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.015	0.004	21.229	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.026	0.014	16.669	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.943	-0.978	16.632	-0.263	-0.263	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.025	-0.012	17.153	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.016	0.001	16.043	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.019	0.012	11.260	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.911	0.946	13.032	0.224	0.224	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.801	0.893	15.379	0.384	0.384	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.001	0.008	10.856	0.032	0.032	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.022	0.016	11.023	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.062	-0.036	7.306	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.896	0.958	5.245	0.465	0.465	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.071	0.027	8.459	-0.346	-0.346	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.859	-0.951	6.595	-0.407	-0.407	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.892	-0.921	3.685	-2.226	-1.799	0.000	-0.070	-0.358	0.000
175	A	175	ALA	0	0.006	-0.006	5.474	-1.107	-1.107	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.063	0.040	8.185	0.328	0.328	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.060	-0.048	10.561	0.068	0.068	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.003	0.000	14.085	0.054	0.054	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.036	0.009	16.687	0.028	0.028	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.863	-0.919	20.314	-0.311	-0.311	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.039	0.018	23.326	0.044	0.044	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.047	-0.003	22.264	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.004	0.002	22.344	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.954	0.966	23.567	0.234	0.234	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.731	-0.870	20.039	-0.397	-0.397	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.114	-0.032	18.037	-0.057	-0.057	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.025	0.015	18.416	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.011	-0.017	20.278	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.030	-0.017	15.396	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.980	1.000	13.595	0.221	0.221	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.049	-0.025	16.076	0.066	0.066	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.065	-0.025	14.340	0.042	0.042	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.013	-0.007	12.199	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.081	-0.018	10.766	0.041	0.041	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.004	0.007	8.870	0.199	0.199	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.040	-0.023	11.087	-0.128	-0.128	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.024	0.001	11.725	0.024	0.024	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.011	-0.024	15.663	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.025	0.008	19.445	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.765	-0.901	21.468	-0.212	-0.212	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.851	0.904	23.215	0.364	0.364	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.919	0.964	26.478	0.227	0.227	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.037	0.002	27.363	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.972	-1.001	28.330	-0.183	-0.183	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.813	0.888	25.306	0.301	0.301	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.924	0.956	26.727	0.178	0.178	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.989	-0.976	27.398	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.009	-0.020	25.851	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.007	-0.012	22.804	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.908	-0.937	21.457	-0.167	-0.167	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.868	0.941	21.463	0.181	0.181	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.819	-0.883	13.191	-0.378	-0.378	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.016	0.005	10.963	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.029	-0.011	16.020	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.010	0.011	16.786	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.077	-0.034	19.873	0.033	0.033	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.764	-0.888	20.863	-0.400	-0.400	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.055	0.007	17.834	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.798	0.891	16.348	0.302	0.302	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.874	-0.965	15.796	-0.479	-0.479	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.030	0.016	11.794	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.040	-0.018	10.318	-0.184	-0.184	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.915	0.964	9.907	0.464	0.464	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.065	0.043	10.100	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.012	-0.008	5.629	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.964	-0.987	6.235	-2.283	-2.283	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-1.019	-1.003	7.498	-0.366	-0.366	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.064	-0.028	5.347	0.271	0.271	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.042	0.012	2.528	-4.500	-1.916	3.860	-2.381	-4.064	-0.032

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