FMO DATABASE

FMODB ID: 98Z22

Calculation Name: 1EKQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 1EKQ

Chain ID: A

ChEMBL ID:

UniProt ID: P39593

Base Structure: X-ray

Registration Date: 2023-09-23

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	254
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3069635.561917
FMO2-HF: Nuclear repulsion	2976796.192466
FMO2-HF: Total energy	-92839.369451
FMO2-MP2: Total energy	-93110.938111

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.
-24.743	-13.393	21.705	-10.34	-22.713	-0.012

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 : -0.037 / q_NPA : -0.010

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	ALA	0	0.080	0.038	3.373	-1.840	1.035	0.040	-1.469	-1.447	-0.003
4	A	4	GLN	0	0.018	-0.001	5.723	-0.159	-0.159	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.058	-0.057	2.980	-1.281	-1.290	2.325	-0.728	-1.589	0.004
6	A	6	ALA	0	0.007	0.010	2.395	-3.578	-2.138	1.705	-1.096	-2.048	-0.006
7	A	7	ALA	0	0.011	0.011	2.998	1.374	0.139	0.174	1.365	-0.304	0.000
8	A	8	LYS	1	0.890	0.937	5.501	-2.341	-2.341	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.029	-0.006	3.202	-1.022	-0.709	0.599	-0.196	-0.715	-0.002
10	A	10	LEU	0	0.010	0.013	5.645	0.209	0.209	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.052	-0.068	8.443	0.103	0.103	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.040	-0.018	8.653	0.096	0.096	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.004	0.002	9.139	0.075	0.075	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.813	0.900	11.603	0.463	0.463	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.825	0.923	11.137	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.000	-0.009	12.553	0.065	0.065	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.037	0.052	15.723	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.006	0.007	13.279	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.021	0.013	16.577	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	0.000	15.533	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.013	-0.029	18.461	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.004	-0.010	19.428	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.022	0.005	21.651	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.017	-0.008	22.796	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.011	-0.001	24.815	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.029	-0.010	27.391	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.038	-0.001	28.720	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.016	-0.009	23.711	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.042	0.044	24.462	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.013	-0.004	25.104	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.057	0.023	20.780	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.001	-0.014	19.635	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.018	0.002	20.526	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.004	-0.016	22.015	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.032	0.012	19.427	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.019	-0.014	15.903	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.001	0.000	18.162	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.047	-0.013	19.695	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.041	-0.020	12.110	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.025	0.012	15.341	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.035	-0.006	15.395	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.008	-0.020	17.254	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.031	0.003	20.543	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.003	0.007	21.673	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.005	-0.014	23.057	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.030	0.042	25.924	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.019	-0.005	27.319	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.022	0.021	29.515	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.979	0.979	32.395	0.084	0.084	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.918	-0.976	33.711	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.898	-0.945	31.505	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.051	-0.018	27.914	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.041	0.018	27.522	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.852	-0.916	28.113	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.029	-0.012	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.045	0.016	23.425	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.769	0.888	22.840	0.067	0.067	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.023	-0.011	24.037	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.056	-0.007	20.348	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.015	0.006	16.989	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.018	-0.024	14.616	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.010	0.004	16.750	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.023	-0.006	16.044	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.002	-0.002	18.704	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.018	-0.004	20.746	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.002	-0.001	22.677	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	0.014	25.424	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.068	-0.063	26.887	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.035	0.004	28.542	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.021	-0.027	31.241	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.905	0.933	33.115	0.093	0.093	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.815	-0.884	34.352	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.007	-0.009	30.062	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.025	0.007	29.234	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.846	-0.908	29.618	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.001	0.001	30.433	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.019	-0.009	25.648	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.023	0.022	25.928	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.040	-0.010	27.784	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.007	0.003	25.363	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.044	0.009	23.243	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.801	0.880	23.977	0.111	0.111	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.010	0.011	26.318	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.027	0.019	20.965	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.046	-0.025	21.295	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.943	-0.976	23.083	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	87	HIS	1	0.784	0.872	23.939	0.087	0.087	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.001	0.018	20.436	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.001	0.028	18.328	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.017	-0.002	13.801	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	-0.003	16.204	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.014	-0.007	12.445	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.006	0.004	16.155	0.036	0.036	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.774	-0.865	17.715	-0.479	-0.479	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.024	-0.023	19.506	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.064	0.019	22.237	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.026	-0.025	24.068	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.018	0.000	24.688	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.023	-0.016	26.580	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.067	-0.014	29.142	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.011	-0.014	31.049	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.036	0.003	32.307	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.102	0.051	33.400	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.902	0.972	27.828	0.204	0.204	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.011	-0.005	28.649	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.961	-0.975	29.175	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.017	-0.003	29.530	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.018	-0.005	24.938	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.864	0.913	25.700	0.162	0.162	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.812	-0.878	27.656	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.015	-0.004	23.425	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.042	-0.016	21.353	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.719	0.847	24.401	0.127	0.127	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.854	-0.900	27.401	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.018	-0.001	21.813	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.904	0.956	20.750	0.084	0.084	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.018	0.001	17.600	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.007	0.023	13.028	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.009	-0.007	11.606	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.018	0.005	13.714	0.056	0.056	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.932	0.954	12.894	0.588	0.588	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.054	0.026	15.506	0.057	0.057	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.003	0.004	17.382	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.065	0.010	19.742	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.012	0.010	20.704	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.795	-0.871	21.546	-0.323	-0.323	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.034	0.029	17.306	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.004	0.004	20.756	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.077	-0.039	23.513	0.034	0.034	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.008	-0.002	22.311	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.078	-0.027	20.083	0.028	0.028	0.000	0.000	0.000	0.000
132	A	147	GLY	0	0.101	0.047	16.743	0.006	0.006	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.004	-0.018	17.151	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.843	-0.917	18.526	-0.213	-0.213	0.000	0.000	0.000	0.000
135	A	150	ILE	0	0.000	0.006	15.995	0.008	0.008	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.043	0.020	12.989	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.846	0.916	15.296	0.209	0.209	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.019	0.007	17.973	0.017	0.017	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.032	0.005	13.551	0.014	0.014	0.000	0.000	0.000	0.000
140	A	155	GLN	0	0.044	0.017	12.762	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	156	GLN	0	-0.028	-0.023	15.421	0.030	0.030	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.007	-0.012	17.774	0.027	0.027	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.025	0.024	13.825	0.018	0.018	0.000	0.000	0.000	0.000
144	A	159	GLN	0	-0.048	-0.031	15.708	0.046	0.046	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.866	0.949	17.756	0.183	0.183	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.029	-0.035	19.028	0.024	0.024	0.000	0.000	0.000	0.000
147	A	162	ASN	0	-0.047	0.002	16.921	0.015	0.015	0.000	0.000	0.000	0.000
148	A	163	THR	0	-0.007	-0.025	14.845	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.001	0.002	8.839	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	165	ILE	0	-0.041	-0.016	11.987	0.027	0.027	0.000	0.000	0.000	0.000
151	A	166	ALA	0	0.009	-0.001	10.624	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.019	-0.020	12.150	0.088	0.088	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.043	-0.025	13.696	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	169	GLY	0	-0.029	-0.024	15.692	0.089	0.089	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.942	-0.953	16.124	-0.403	-0.403	0.000	0.000	0.000	0.000
156	A	171	VAL	0	-0.004	0.016	13.193	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.855	-0.928	10.855	-0.874	-0.874	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.019	-0.013	10.884	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	174	ILE	0	-0.023	-0.014	7.031	0.070	0.070	0.000	0.000	0.000	0.000
160	A	175	ALA	0	-0.006	-0.004	8.674	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.753	-0.868	8.493	-0.315	-0.315	0.000	0.000	0.000	0.000
162	A	177	THR	0	0.004	-0.009	11.047	0.009	0.009	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.062	-0.034	10.732	0.073	0.073	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.013	0.012	7.199	0.013	0.013	0.000	0.000	0.000	0.000
165	A	180	VAL	0	0.017	-0.004	8.628	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	181	TYR	0	-0.032	-0.015	1.824	-5.374	-5.334	9.951	-4.641	-5.351	0.033
167	A	182	THR	0	-0.009	-0.003	7.006	0.197	0.197	0.000	0.000	0.000	0.000
168	A	183	LEU	0	-0.031	-0.017	5.931	-0.284	-0.284	0.000	0.000	0.000	0.000
169	A	184	HIS	0	-0.028	-0.024	9.396	0.229	0.229	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.029	-0.021	10.158	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	186	GLY	0	0.050	0.028	13.066	0.004	0.004	0.000	0.000	0.000	0.000
172	A	187	HIS	0	0.024	0.000	15.760	0.043	0.043	0.000	0.000	0.000	0.000
173	A	188	LYS	1	0.950	0.948	19.520	0.329	0.329	0.000	0.000	0.000	0.000
174	A	189	LEU	0	-0.012	0.014	22.558	0.016	0.016	0.000	0.000	0.000	0.000
175	A	190	LEU	0	0.038	0.029	17.044	0.019	0.019	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.057	-0.041	21.648	0.022	0.022	0.000	0.000	0.000	0.000
177	A	192	LYS	1	0.828	0.904	24.278	0.269	0.269	0.000	0.000	0.000	0.000
178	A	193	VAL	0	0.019	0.024	23.699	0.020	0.020	0.000	0.000	0.000	0.000
179	A	194	THR	0	0.001	-0.002	24.137	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	195	GLY	0	0.098	0.020	23.018	0.005	0.005	0.000	0.000	0.000	0.000
181	A	196	ALA	0	-0.014	0.017	20.069	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	197	GLY	0	0.000	0.010	18.003	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	198	CSD	-1	-0.795	-0.887	17.532	-0.383	-0.383	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.047	-0.011	16.918	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	200	LEU	0	0.006	0.010	11.255	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.004	-0.034	13.202	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	202	SER	0	0.025	0.008	14.151	0.004	0.004	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.005	0.002	10.744	0.008	0.008	0.000	0.000	0.000	0.000
189	A	204	VAL	0	-0.006	-0.016	9.309	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	205	GLY	0	0.023	0.018	10.221	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.001	-0.013	12.276	0.048	0.048	0.000	0.000	0.000	0.000
192	A	207	PHE	0	0.010	-0.010	5.825	0.069	0.069	0.000	0.000	0.000	0.000
193	A	208	CYS	0	-0.047	-0.032	8.576	0.016	0.016	0.000	0.000	0.000	0.000
194	A	209	ALA	0	-0.037	0.002	9.978	0.118	0.118	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.089	-0.052	8.358	0.086	0.086	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.921	-0.949	4.698	0.532	0.709	-0.001	-0.004	-0.171	0.000
197	A	212	GLU	-1	-0.891	-0.943	7.888	0.370	0.370	0.000	0.000	0.000	0.000
198	A	213	ASN	0	-0.052	-0.016	5.764	-0.436	-0.436	0.000	0.000	0.000	0.000
199	A	214	PRO	0	0.066	0.011	6.653	-0.255	-0.255	0.000	0.000	0.000	0.000
200	A	215	LEU	0	-0.010	0.000	4.758	-0.457	-0.327	-0.001	-0.008	-0.121	0.000
201	A	216	PHE	0	0.010	-0.012	2.630	-4.011	-0.961	2.875	-1.388	-4.537	-0.012
202	A	217	ALA	0	0.060	0.049	2.505	-5.076	-3.732	1.181	-0.915	-1.610	-0.020
203	A	218	ALA	0	0.005	-0.002	5.106	-0.263	-0.209	-0.001	-0.003	-0.050	0.000
204	A	219	ILE	0	-0.002	0.002	2.602	-1.572	-0.230	1.647	-0.523	-2.466	-0.003
205	A	220	ALA	0	0.018	0.017	2.403	-0.105	0.471	1.085	-0.481	-1.180	-0.003
206	A	221	ALA	0	-0.010	0.023	3.886	0.711	0.831	0.014	-0.020	-0.113	0.000
207	A	222	ILE	0	-0.002	-0.018	7.417	0.329	0.329	0.000	0.000	0.000	0.000
208	A	223	SER	0	-0.028	-0.019	5.724	0.301	0.301	0.000	0.000	0.000	0.000
209	A	224	SER	0	-0.002	-0.017	6.871	0.388	0.388	0.000	0.000	0.000	0.000
210	A	225	TYR	0	-0.049	-0.040	9.023	0.243	0.243	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.031	0.004	11.224	0.141	0.141	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.026	0.014	10.385	0.125	0.125	0.000	0.000	0.000	0.000
213	A	228	ALA	0	0.030	0.018	12.859	0.108	0.108	0.000	0.000	0.000	0.000
214	A	229	ALA	0	0.006	-0.007	15.092	0.080	0.080	0.000	0.000	0.000	0.000
215	A	230	GLN	0	0.022	0.026	14.422	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.065	0.033	15.593	0.057	0.057	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.007	0.019	18.793	0.042	0.042	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.024	-0.017	20.617	0.035	0.035	0.000	0.000	0.000	0.000
219	A	234	GLN	0	-0.069	-0.037	20.544	0.044	0.044	0.000	0.000	0.000	0.000
220	A	235	GLN	0	-0.004	0.013	23.135	0.028	0.028	0.000	0.000	0.000	0.000
221	A	236	THR	0	-0.043	-0.029	24.675	0.021	0.021	0.000	0.000	0.000	0.000
222	A	237	ALA	0	-0.033	-0.007	26.566	0.018	0.018	0.000	0.000	0.000	0.000
223	A	238	ASP	-1	-0.929	-0.963	28.495	-0.154	-0.154	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.861	0.931	29.254	0.169	0.169	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.033	0.019	30.100	0.008	0.008	0.000	0.000	0.000	0.000
226	A	241	PRO	0	-0.008	-0.030	27.893	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	242	GLY	0	0.024	0.023	27.946	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	243	SER	0	0.031	-0.005	28.829	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	PHE	0	0.014	0.022	20.265	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	245	GLN	0	-0.004	0.005	23.887	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	246	ILE	0	-0.016	-0.016	24.058	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.761	-0.865	23.180	-0.239	-0.239	0.000	0.000	0.000	0.000
233	A	248	LEU	0	-0.017	-0.002	17.487	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.005	-0.001	19.329	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	250	ASN	0	-0.021	-0.024	20.651	0.000	0.000	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.827	0.906	17.539	0.261	0.261	0.000	0.000	0.000	0.000
237	A	252	LEU	0	-0.017	0.002	14.648	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	253	SER	0	0.004	0.016	15.933	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	254	THR	0	-0.072	-0.060	18.063	0.012	0.012	0.000	0.000	0.000	0.000
240	A	255	VAL	0	-0.058	0.009	12.721	0.022	0.022	0.000	0.000	0.000	0.000
241	A	256	THR	0	-0.024	-0.053	14.068	0.006	0.006	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.818	-0.894	9.676	-0.074	-0.074	0.000	0.000	0.000	0.000
243	A	258	GLN	0	0.039	0.002	10.633	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.778	-0.850	12.982	-0.311	-0.311	0.000	0.000	0.000	0.000
245	A	260	VAL	0	-0.023	-0.024	6.679	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	261	GLN	0	-0.057	-0.042	8.940	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	262	GLU	-1	-0.965	-0.974	9.870	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	263	TRP	0	-0.062	-0.023	11.998	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	264	ALA	0	-0.018	0.010	7.366	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.032	-0.007	9.175	0.102	0.102	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.017	-0.014	2.952	-1.022	-0.110	0.112	-0.194	-0.830	0.000
252	A	267	GLU	-1	-0.827	-0.920	6.462	-0.723	-0.723	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.836	0.928	3.868	-0.123	0.098	0.000	-0.039	-0.181	0.000
254	A	269	VAL	0	-0.042	-0.024	6.305	0.303	0.303	0.000	0.000	0.000	0.000

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