FMO DATABASE

FMODB ID: MN42Z

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	OptAll
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	-3078385.082471
FMO2-HF: Nuclear repulsion	2985545.450846
FMO2-HF: Total energy	-92839.631625
FMO2-MP2: Total energy	-93111.200229

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.
-30.335	-31.654	40.767	-14.57	-24.881	-0.028

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 : -0.024 / q_NPA : 0.039

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	0.084	0.049	3.642	-0.804	2.190	0.052	-1.578	-1.468	0.000
4	A	4	GLN	0	0.036	0.003	5.839	0.226	0.226	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.078	-0.067	2.705	-0.206	-1.923	5.434	-1.373	-2.343	0.005
6	A	6	ALA	0	0.015	0.005	2.435	-4.448	-2.916	2.082	-1.297	-2.317	-0.009
7	A	7	ALA	0	0.022	0.018	2.966	1.464	0.250	0.130	1.361	-0.277	0.000
8	A	8	LYS	1	0.881	0.936	5.034	-1.113	-1.113	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.033	-0.010	2.849	-0.809	-1.407	2.364	-0.505	-1.261	-0.005
10	A	10	LEU	0	0.002	0.010	5.342	0.343	0.367	-0.001	0.000	-0.023	0.000
11	A	11	THR	0	-0.069	-0.082	8.276	0.201	0.201	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.042	-0.025	8.262	0.148	0.148	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.002	0.007	9.235	0.125	0.125	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.806	0.888	11.577	0.680	0.680	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.829	0.925	10.504	0.291	0.291	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.005	-0.004	12.435	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.022	0.030	15.893	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.008	0.030	13.133	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	0.001	16.387	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	0.004	15.441	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.011	-0.021	18.340	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.021	-0.012	19.125	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.021	0.007	21.343	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.026	-0.002	22.483	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.004	-0.003	24.480	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.027	-0.008	27.277	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.044	-0.010	28.844	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.012	-0.007	23.891	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.004	0.027	24.616	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.023	0.011	25.045	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.058	0.021	20.968	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.014	-0.022	19.800	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.036	0.006	20.499	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.023	-0.020	21.999	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.042	0.012	19.568	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.032	-0.014	15.855	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.005	-0.003	18.125	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.051	-0.015	19.730	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.015	0.000	12.161	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.018	0.023	15.484	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.011	-0.016	15.236	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.005	-0.021	17.314	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.035	0.003	20.274	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.018	-0.006	21.486	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.019	-0.017	23.118	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.027	0.032	25.975	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.035	-0.027	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.013	0.024	29.675	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.968	0.972	32.211	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.912	-0.974	33.307	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.811	-0.915	31.278	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.049	-0.016	27.642	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.046	0.023	27.341	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.860	-0.911	28.071	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.009	-0.002	25.956	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.052	0.018	23.318	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.756	0.884	22.802	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.034	-0.021	23.790	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.041	-0.001	20.041	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.019	0.007	16.826	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.019	-0.017	14.328	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.012	0.000	16.468	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.036	-0.016	15.910	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.004	0.010	18.663	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.034	20.821	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.006	0.000	22.632	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.011	0.001	25.439	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.047	-0.040	27.003	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.031	0.008	28.348	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.017	-0.022	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.844	0.902	33.344	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.796	-0.884	34.115	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.010	-0.005	30.208	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.026	0.015	29.311	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.802	-0.886	29.631	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.007	0.006	30.327	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.028	-0.015	25.563	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.007	0.012	25.837	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.034	-0.016	27.562	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.012	0.011	25.243	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.042	0.009	23.017	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.793	0.870	23.641	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.023	0.007	25.885	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.034	0.023	20.692	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.036	-0.021	21.265	0.036	0.036	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.938	-0.977	22.958	0.058	0.058	0.000	0.000	0.000	0.000
87	A	87	HIS	1	0.777	0.871	23.846	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.006	0.013	20.261	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.003	0.033	18.103	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.017	0.002	13.621	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.001	15.941	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.016	-0.007	12.501	0.024	0.024	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.001	0.001	16.258	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.717	-0.830	17.630	-0.283	-0.283	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.005	0.003	19.759	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.034	0.000	22.461	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.008	-0.002	24.239	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.015	-0.007	24.727	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.005	-0.026	26.548	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.053	-0.017	29.045	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.004	-0.010	30.888	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.018	0.019	31.998	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.099	0.050	32.660	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.862	0.946	28.068	0.095	0.095	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.014	-0.006	28.359	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.954	-0.982	28.963	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.020	-0.006	29.412	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.024	-0.004	24.656	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.864	0.910	25.457	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.835	-0.889	27.505	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.023	-0.001	23.356	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.039	-0.017	21.076	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.719	0.839	24.491	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.845	-0.889	27.312	0.053	0.053	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.017	0.003	21.716	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.894	0.950	20.406	-0.133	-0.133	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.009	0.006	17.438	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.006	0.012	12.790	0.057	0.057	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.024	0.002	11.549	0.041	0.041	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.025	-0.004	13.600	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.870	0.920	12.975	0.348	0.348	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.028	0.010	15.322	0.033	0.033	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.012	-0.011	17.206	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.057	0.013	19.669	0.026	0.026	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.024	0.011	20.472	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.779	-0.855	21.533	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.044	0.029	17.216	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.007	-0.002	20.666	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.087	-0.027	23.352	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.001	-0.017	21.821	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.023	0.011	19.834	0.021	0.021	0.000	0.000	0.000	0.000
132	A	147	GLY	0	0.116	0.056	16.411	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	148	GLY	0	-0.015	-0.024	17.090	0.020	0.020	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.831	-0.907	18.250	0.056	0.056	0.000	0.000	0.000	0.000
135	A	150	ILE	0	0.009	0.013	15.677	0.019	0.019	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.044	0.021	12.813	0.020	0.020	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.835	0.904	14.967	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.021	-0.001	17.805	0.031	0.031	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.029	0.006	13.047	0.012	0.012	0.000	0.000	0.000	0.000
140	A	155	GLN	0	0.020	0.002	12.361	0.007	0.007	0.000	0.000	0.000	0.000
141	A	156	GLN	0	-0.015	-0.019	15.023	0.013	0.013	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.023	-0.019	17.387	0.002	0.002	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.025	0.019	13.669	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	159	GLN	0	-0.043	-0.026	15.671	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.830	0.925	17.744	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.018	-0.021	19.144	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	162	ASN	0	-0.045	-0.003	16.713	0.040	0.040	0.000	0.000	0.000	0.000
148	A	163	THR	0	-0.017	-0.015	14.836	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.006	0.007	8.914	0.072	0.072	0.000	0.000	0.000	0.000
150	A	165	ILE	0	-0.053	-0.021	11.768	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	166	ALA	0	0.025	0.003	10.608	0.008	0.008	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.012	-0.008	12.120	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.007	0.003	13.129	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	169	GLY	0	-0.044	-0.040	15.191	0.077	0.077	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.925	-0.951	16.528	-0.315	-0.315	0.000	0.000	0.000	0.000
156	A	171	VAL	0	-0.007	0.007	13.013	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.859	-0.915	10.834	-0.604	-0.604	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.032	-0.025	10.775	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	174	ILE	0	-0.021	-0.010	7.168	0.017	0.017	0.000	0.000	0.000	0.000
160	A	175	ALA	0	-0.010	-0.008	8.597	0.213	0.213	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.715	-0.854	8.323	1.667	1.667	0.000	0.000	0.000	0.000
162	A	177	THR	0	-0.003	-0.022	10.873	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.090	-0.040	10.771	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	179	HIS	0	0.010	0.023	7.277	0.491	0.491	0.000	0.000	0.000	0.000
165	A	180	VAL	0	-0.002	-0.016	8.775	-0.282	-0.282	0.000	0.000	0.000	0.000
166	A	181	TYR	0	0.001	-0.045	1.775	-12.888	-22.224	22.457	-7.508	-5.614	0.016
167	A	182	THR	0	-0.038	-0.028	6.900	0.059	0.059	0.000	0.000	0.000	0.000
168	A	183	LEU	0	-0.015	0.000	5.702	-0.374	-0.374	0.000	0.000	0.000	0.000
169	A	184	HIS	0	-0.055	-0.045	9.347	0.287	0.287	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.032	-0.026	9.932	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	186	GLY	0	0.051	0.029	12.822	0.034	0.034	0.000	0.000	0.000	0.000
172	A	187	HIS	0	0.016	-0.001	15.897	0.034	0.034	0.000	0.000	0.000	0.000
173	A	188	LYS	1	0.937	0.950	19.698	0.298	0.298	0.000	0.000	0.000	0.000
174	A	189	LEU	0	-0.011	0.018	22.661	0.025	0.025	0.000	0.000	0.000	0.000
175	A	190	LEU	0	0.049	0.032	17.068	0.019	0.019	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.061	-0.036	21.637	0.026	0.026	0.000	0.000	0.000	0.000
177	A	192	LYS	1	0.808	0.882	24.457	0.234	0.234	0.000	0.000	0.000	0.000
178	A	193	VAL	0	0.042	0.035	23.705	0.012	0.012	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.004	0.001	24.381	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	195	GLY	0	0.088	0.013	23.093	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	196	ALA	0	-0.024	0.006	20.229	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	197	GLY	0	0.012	0.029	18.061	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	198	CSD	-1	-0.794	-0.886	17.489	-0.271	-0.271	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.025	0.013	17.038	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	200	LEU	0	0.019	0.021	11.557	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	201	THR	0	0.001	-0.033	13.229	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	202	SER	0	0.006	0.004	14.208	0.016	0.016	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.005	0.010	10.699	0.003	0.003	0.000	0.000	0.000	0.000
189	A	204	VAL	0	-0.003	-0.009	9.447	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	205	GLY	0	0.025	0.018	10.230	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.003	-0.016	12.271	0.032	0.032	0.000	0.000	0.000	0.000
192	A	207	PHE	0	0.019	-0.002	5.572	0.057	0.057	0.000	0.000	0.000	0.000
193	A	208	CYS	0	-0.038	-0.030	8.573	0.063	0.063	0.000	0.000	0.000	0.000
194	A	209	ALA	0	-0.042	-0.002	9.869	0.133	0.133	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.108	-0.058	8.514	0.077	0.077	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.873	-0.930	4.160	0.061	0.314	-0.001	-0.024	-0.229	0.000
197	A	212	GLU	-1	-0.891	-0.943	7.574	0.525	0.525	0.000	0.000	0.000	0.000
198	A	213	ASN	0	-0.041	-0.009	5.480	-0.612	-0.612	0.000	0.000	0.000	0.000
199	A	214	PRO	0	0.061	0.010	6.219	-0.399	-0.399	0.000	0.000	0.000	0.000
200	A	215	LEU	0	-0.010	0.002	4.764	-0.485	-0.365	-0.001	-0.009	-0.110	0.000
201	A	216	PHE	0	0.001	-0.010	2.371	-2.867	0.024	3.366	-1.432	-4.825	-0.010
202	A	217	ALA	0	0.057	0.035	2.559	-5.091	-3.767	1.041	-0.845	-1.520	-0.019
203	A	218	ALA	0	-0.012	-0.009	4.966	-0.251	-0.194	-0.001	-0.003	-0.054	0.000
204	A	219	ILE	0	-0.007	-0.005	2.510	-1.435	-0.506	2.594	-0.688	-2.835	-0.004
205	A	220	ALA	0	0.015	0.022	2.413	-0.182	0.172	1.211	-0.433	-1.132	-0.002
206	A	221	ALA	0	-0.005	0.021	4.015	0.639	0.765	0.006	-0.030	-0.103	0.000
207	A	222	ILE	0	0.004	-0.008	7.679	0.278	0.278	0.000	0.000	0.000	0.000
208	A	223	SER	0	-0.021	-0.019	5.853	0.243	0.243	0.000	0.000	0.000	0.000
209	A	224	SER	0	-0.003	-0.017	6.732	0.324	0.324	0.000	0.000	0.000	0.000
210	A	225	TYR	0	-0.047	-0.046	9.037	0.230	0.230	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.031	0.006	11.342	0.137	0.137	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.038	0.015	10.527	0.123	0.123	0.000	0.000	0.000	0.000
213	A	228	ALA	0	0.011	0.010	12.969	0.109	0.109	0.000	0.000	0.000	0.000
214	A	229	ALA	0	0.008	-0.009	15.078	0.084	0.084	0.000	0.000	0.000	0.000
215	A	230	GLN	0	0.020	0.024	14.398	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.062	0.031	15.564	0.065	0.065	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.008	0.017	18.920	0.045	0.045	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.017	-0.008	20.705	0.041	0.041	0.000	0.000	0.000	0.000
219	A	234	GLN	0	-0.066	-0.031	20.816	0.049	0.049	0.000	0.000	0.000	0.000
220	A	235	GLN	0	-0.008	0.008	23.299	0.026	0.026	0.000	0.000	0.000	0.000
221	A	236	THR	0	-0.064	-0.036	24.689	0.027	0.027	0.000	0.000	0.000	0.000
222	A	237	ALA	0	-0.036	-0.023	26.408	0.022	0.022	0.000	0.000	0.000	0.000
223	A	238	ASP	-1	-0.908	-0.960	28.253	-0.179	-0.179	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.849	0.931	29.341	0.211	0.211	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.023	0.024	30.223	0.008	0.008	0.000	0.000	0.000	0.000
226	A	241	PRO	0	0.003	-0.024	27.525	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	242	GLY	0	0.010	0.012	27.765	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	243	SER	0	0.033	0.009	28.532	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	PHE	0	0.013	0.014	20.097	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	245	GLN	0	0.002	0.001	23.598	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	246	ILE	0	-0.014	-0.004	24.176	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.765	-0.870	22.952	-0.320	-0.320	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.010	0.007	17.254	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.000	0.011	18.981	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	250	ASN	0	-0.021	-0.034	20.114	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.818	0.917	17.510	0.333	0.333	0.000	0.000	0.000	0.000
237	A	252	LEU	0	0.004	-0.001	14.212	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.012	-0.001	15.574	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	254	THR	0	-0.086	-0.071	17.847	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	VAL	0	-0.048	0.009	12.403	0.013	0.013	0.000	0.000	0.000	0.000
241	A	256	THR	0	-0.015	-0.045	13.954	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.795	-0.890	9.481	-0.596	-0.596	0.000	0.000	0.000	0.000
243	A	258	GLN	0	0.043	0.010	10.702	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.794	-0.855	12.977	-0.552	-0.552	0.000	0.000	0.000	0.000
245	A	260	VAL	0	-0.005	-0.014	6.546	-0.059	-0.059	0.000	0.000	0.000	0.000
246	A	261	GLN	0	-0.061	-0.046	9.026	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	262	GLU	-1	-0.954	-0.962	10.027	-0.493	-0.493	0.000	0.000	0.000	0.000
248	A	263	TRP	0	-0.079	-0.035	11.909	0.010	0.010	0.000	0.000	0.000	0.000
249	A	264	ALA	0	-0.023	0.001	6.999	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.061	-0.018	8.595	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	266	ILE	0	0.010	-0.008	3.272	-0.681	-0.005	0.034	-0.149	-0.560	0.000
252	A	267	GLU	-1	-0.809	-0.878	6.212	-1.177	-1.177	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.854	0.929	3.902	-2.862	-2.596	0.000	-0.057	-0.210	0.000
254	A	269	VAL	0	-0.042	-0.023	5.936	0.010	0.010	0.000	0.000	0.000	0.000

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