FMO DATABASE

FMODB ID: LNY69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3068307.638857
FMO2-HF: Nuclear repulsion	2975469.181291
FMO2-HF: Total energy	-92838.457566
FMO2-MP2: Total energy	-93110.067531

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.
-30.484	-17.017	16.882	-8.354	-21.997	-0.024

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 : -0.038 / q_NPA : -0.008

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	0.083	0.037	3.284	-1.632	1.254	0.041	-1.503	-1.424	-0.002
4	A	4	GLN	0	0.001	0.000	5.613	0.248	0.248	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.048	-0.042	3.356	-1.002	-0.370	0.857	-0.400	-1.089	0.003
6	A	6	ALA	0	0.010	0.016	2.325	-2.308	-1.094	1.368	-0.823	-1.759	-0.003
7	A	7	ALA	0	0.024	0.019	3.125	0.985	0.206	0.138	0.913	-0.273	0.000
8	A	8	LYS	1	0.918	0.957	5.912	-0.544	-0.544	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.015	0.002	3.305	-0.630	-0.165	0.166	-0.170	-0.461	-0.002
10	A	10	LEU	0	0.011	0.012	5.840	0.178	0.178	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.056	-0.059	8.515	0.110	0.110	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.033	-0.012	8.888	0.088	0.088	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.008	0.006	9.197	0.075	0.075	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.816	0.901	11.695	0.490	0.490	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.852	0.949	11.766	0.181	0.181	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.019	-0.032	12.802	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.011	0.038	15.827	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.009	0.007	13.414	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.047	0.020	16.608	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	0.004	15.588	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.019	-0.053	18.583	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.016	-0.008	19.699	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.007	0.009	21.641	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.028	-0.001	22.647	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.022	0.013	24.694	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.003	-0.018	27.237	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	0.008	28.290	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.001	0.003	23.595	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.032	0.035	24.319	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.004	-0.005	25.027	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.045	0.019	20.805	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.004	-0.008	19.520	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.017	0.002	20.469	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.022	-0.006	22.018	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.020	0.009	19.330	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.015	-0.012	15.926	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.004	-0.001	18.078	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.050	-0.015	19.611	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.046	-0.020	12.033	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.032	0.014	15.330	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.047	-0.013	15.382	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.005	-0.007	17.228	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.044	-0.007	20.512	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.007	0.028	21.764	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.007	-0.014	22.961	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.024	0.041	25.952	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.025	0.005	27.348	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.040	0.029	29.515	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.003	0.979	32.444	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.958	-0.983	33.745	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.904	-0.942	31.525	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.060	-0.022	27.999	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.036	0.014	27.632	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.907	-0.956	28.276	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.048	-0.024	26.313	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.045	0.015	23.569	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.858	0.945	23.025	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.023	-0.010	24.184	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.052	-0.008	20.466	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.013	0.006	17.006	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.010	-0.021	14.764	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.012	0.007	16.900	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.019	-0.004	15.932	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.007	-0.007	18.669	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.025	-0.011	20.416	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.001	0.000	22.509	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.018	0.016	25.166	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.074	-0.064	26.649	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.041	-0.001	28.444	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.055	0.035	31.048	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.929	0.957	32.972	0.032	0.032	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.879	-0.944	34.245	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.017	-0.019	30.042	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.034	0.010	28.936	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.854	-0.923	29.543	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.005	-0.002	30.353	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.016	-0.011	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.028	0.026	25.916	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.039	-0.006	27.808	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	-0.001	25.427	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.039	0.007	23.290	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.836	0.914	24.057	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.000	0.002	26.444	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.030	0.022	21.069	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.043	-0.026	21.387	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.967	-0.992	23.224	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	HIS	1	0.784	0.871	24.076	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.004	0.017	20.669	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.001	0.029	18.581	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.013	-0.001	14.026	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	0.002	16.345	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.013	-0.005	12.444	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.010	0.000	16.086	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.801	-0.892	17.504	-0.262	-0.262	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.037	-0.028	19.274	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.088	0.032	22.018	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.041	-0.032	23.767	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.015	0.002	24.535	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.019	-0.019	26.395	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.064	-0.013	28.952	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.009	-0.010	30.866	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.050	0.005	32.147	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.090	0.040	33.255	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.902	0.975	27.886	0.095	0.095	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.013	-0.003	28.489	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.987	-0.983	29.036	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.042	0.008	29.297	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.016	-0.003	24.826	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.869	0.922	25.593	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.874	-0.945	27.533	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.010	0.002	23.233	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.051	-0.019	21.507	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.820	0.930	24.314	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.887	-0.934	27.324	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.037	-0.005	21.801	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.901	0.958	20.836	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.017	-0.003	17.489	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.002	0.019	13.053	0.032	0.032	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.006	-0.008	11.551	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.016	0.006	13.589	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.915	0.955	12.357	0.412	0.412	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.082	0.040	15.314	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.010	0.012	17.184	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.071	0.007	19.534	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.000	0.005	20.463	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.786	-0.878	21.349	-0.142	-0.142	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.027	0.023	17.144	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.006	-0.001	20.555	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.087	-0.045	23.290	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.007	-0.002	22.237	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.087	-0.030	19.863	0.015	0.015	0.000	0.000	0.000	0.000
132	A	147	GLY	0	0.105	0.050	16.689	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.003	-0.020	17.081	0.013	0.013	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.897	-0.965	18.440	0.067	0.067	0.000	0.000	0.000	0.000
135	A	150	ILE	0	-0.001	0.007	15.784	0.006	0.006	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.039	0.017	13.210	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	152	ARG	1	0.906	0.963	15.240	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.014	0.012	17.921	0.009	0.009	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.034	0.005	13.517	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	155	GLN	0	0.045	0.021	12.995	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	156	GLN	0	-0.055	-0.032	15.399	0.006	0.006	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.007	-0.013	17.582	0.001	0.001	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.027	0.026	13.763	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	159	GLN	0	-0.036	-0.021	15.686	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.867	0.948	17.708	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.040	-0.039	18.685	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	162	ASN	0	-0.043	0.004	16.945	0.017	0.017	0.000	0.000	0.000	0.000
148	A	163	THR	0	-0.001	-0.009	14.779	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	164	VAL	0	-0.004	-0.003	8.775	0.052	0.052	0.000	0.000	0.000	0.000
150	A	165	ILE	0	-0.040	-0.017	11.864	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	166	ALA	0	0.004	-0.006	10.481	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.018	-0.019	11.955	0.017	0.017	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.031	-0.021	13.533	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	169	GLY	0	-0.033	-0.028	15.479	0.065	0.065	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.986	-0.987	15.913	-0.215	-0.215	0.000	0.000	0.000	0.000
156	A	171	VAL	0	-0.003	0.018	13.148	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.866	-0.936	10.600	-0.516	-0.516	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.014	-0.013	10.838	0.007	0.007	0.000	0.000	0.000	0.000
159	A	174	ILE	0	-0.019	-0.009	6.765	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	175	ALA	0	-0.013	-0.009	8.666	0.202	0.202	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.765	-0.877	8.937	0.627	0.627	0.000	0.000	0.000	0.000
162	A	177	THR	0	0.013	-0.004	11.002	0.016	0.016	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.052	-0.035	10.938	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.033	-0.008	7.170	0.419	0.419	0.000	0.000	0.000	0.000
165	A	180	VAL	0	0.030	0.008	8.549	-0.239	-0.239	0.000	0.000	0.000	0.000
166	A	181	TYR	0	-0.009	-0.009	2.257	-11.949	-10.188	5.683	-2.848	-4.597	0.018
167	A	182	THR	0	-0.035	-0.015	6.937	-0.211	-0.211	0.000	0.000	0.000	0.000
168	A	183	LEU	0	-0.017	-0.010	5.640	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	184	HIS	0	0.009	0.002	9.200	0.123	0.123	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.019	-0.013	9.883	-0.159	-0.159	0.000	0.000	0.000	0.000
171	A	186	GLY	0	0.053	0.030	12.942	0.019	0.019	0.000	0.000	0.000	0.000
172	A	187	HIS	0	0.036	0.012	15.570	0.037	0.037	0.000	0.000	0.000	0.000
173	A	188	LYS	1	0.987	0.975	19.335	0.192	0.192	0.000	0.000	0.000	0.000
174	A	189	LEU	0	-0.009	0.009	22.364	0.016	0.016	0.000	0.000	0.000	0.000
175	A	190	LEU	0	0.025	0.023	16.923	0.013	0.013	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.084	-0.057	21.396	0.016	0.016	0.000	0.000	0.000	0.000
177	A	192	LYS	1	0.880	0.938	23.888	0.163	0.163	0.000	0.000	0.000	0.000
178	A	193	VAL	0	0.014	0.021	23.339	0.012	0.012	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.004	-0.003	23.829	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	195	GLY	0	0.097	0.017	22.757	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	196	ALA	0	-0.013	0.015	19.690	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	197	GLY	0	-0.003	0.010	17.676	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	198	CSD	-1	-0.804	-0.897	17.252	-0.240	-0.240	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.036	-0.003	16.795	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	200	LEU	0	0.004	0.009	11.199	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.016	-0.027	13.007	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	202	SER	0	0.032	-0.002	14.027	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.018	-0.002	10.597	0.000	0.000	0.000	0.000	0.000	0.000
189	A	204	VAL	0	-0.008	-0.017	9.231	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	205	GLY	0	0.013	0.008	10.232	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.003	-0.015	12.305	0.040	0.040	0.000	0.000	0.000	0.000
192	A	207	PHE	0	0.006	-0.013	5.863	0.032	0.032	0.000	0.000	0.000	0.000
193	A	208	CYS	0	-0.030	-0.021	8.645	0.053	0.053	0.000	0.000	0.000	0.000
194	A	209	ALA	0	-0.042	0.000	10.158	0.099	0.099	0.000	0.000	0.000	0.000
195	A	210	VAL	0	-0.089	-0.048	8.291	0.052	0.052	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.896	-0.924	4.842	0.788	0.788	0.000	0.000	0.000	0.000
197	A	212	GLU	-1	-0.911	-0.960	7.980	0.237	0.237	0.000	0.000	0.000	0.000
198	A	213	ASN	0	-0.060	-0.022	6.636	-0.316	-0.316	0.000	0.000	0.000	0.000
199	A	214	PRO	0	0.066	0.013	6.853	-0.128	-0.128	0.000	0.000	0.000	0.000
200	A	215	LEU	0	0.005	0.004	4.663	-0.416	-0.283	-0.001	-0.009	-0.122	0.000
201	A	216	PHE	0	0.005	-0.019	2.727	-4.232	-1.288	3.510	-1.477	-4.977	-0.013
202	A	217	ALA	0	0.060	0.049	2.492	-4.978	-4.048	1.358	-0.655	-1.634	-0.018
203	A	218	ALA	0	0.009	0.000	5.214	-0.388	-0.333	-0.001	-0.003	-0.051	0.000
204	A	219	ILE	0	-0.011	0.000	2.475	-1.710	-0.544	2.508	-0.646	-3.028	-0.003
205	A	220	ALA	0	0.017	0.003	2.491	-0.386	0.399	1.058	-0.506	-1.337	-0.004
206	A	221	ALA	0	-0.012	0.018	3.707	0.690	0.770	0.024	0.020	-0.124	0.000
207	A	222	ILE	0	0.000	-0.015	7.178	0.284	0.284	0.000	0.000	0.000	0.000
208	A	223	SER	0	-0.024	-0.008	5.553	0.304	0.304	0.000	0.000	0.000	0.000
209	A	224	SER	0	-0.002	-0.013	6.871	0.335	0.335	0.000	0.000	0.000	0.000
210	A	225	TYR	0	-0.040	-0.034	8.980	0.211	0.211	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.033	0.006	11.101	0.125	0.125	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.020	0.010	10.086	0.115	0.115	0.000	0.000	0.000	0.000
213	A	228	ALA	0	0.033	0.020	12.743	0.094	0.094	0.000	0.000	0.000	0.000
214	A	229	ALA	0	0.005	-0.008	15.031	0.073	0.073	0.000	0.000	0.000	0.000
215	A	230	GLN	0	0.001	0.008	14.400	0.008	0.008	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.039	0.018	15.643	0.052	0.052	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.007	0.013	18.701	0.036	0.036	0.000	0.000	0.000	0.000
218	A	233	ALA	0	-0.027	-0.022	20.504	0.032	0.032	0.000	0.000	0.000	0.000
219	A	234	GLN	0	-0.028	-0.010	19.847	0.043	0.043	0.000	0.000	0.000	0.000
220	A	235	GLN	0	-0.024	-0.004	22.983	0.017	0.017	0.000	0.000	0.000	0.000
221	A	236	THR	0	-0.074	-0.041	24.703	0.019	0.019	0.000	0.000	0.000	0.000
222	A	237	ALA	0	-0.014	0.006	26.450	0.016	0.016	0.000	0.000	0.000	0.000
223	A	238	ASP	-1	-0.938	-0.972	28.370	-0.123	-0.123	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.915	0.964	29.700	0.150	0.150	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.027	0.017	29.984	0.008	0.008	0.000	0.000	0.000	0.000
226	A	241	PRO	0	-0.011	-0.033	27.776	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	242	GLY	0	0.033	0.030	27.855	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	243	SER	0	0.022	-0.009	28.768	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	244	PHE	0	0.022	0.027	20.135	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	245	GLN	0	0.001	0.009	23.820	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	246	ILE	0	-0.023	-0.019	24.022	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.818	-0.912	23.110	-0.230	-0.230	0.000	0.000	0.000	0.000
233	A	248	LEU	0	-0.014	-0.001	17.426	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.016	-0.009	19.315	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	250	ASN	0	-0.008	-0.017	20.685	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.874	0.943	17.457	0.263	0.263	0.000	0.000	0.000	0.000
237	A	252	LEU	0	-0.021	0.002	14.765	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.003	0.019	15.984	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	254	THR	0	-0.073	-0.062	18.093	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	255	VAL	0	-0.027	0.025	12.801	0.009	0.009	0.000	0.000	0.000	0.000
241	A	256	THR	0	0.000	-0.009	14.146	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.847	-0.924	9.887	-0.390	-0.390	0.000	0.000	0.000	0.000
243	A	258	GLN	0	0.028	0.002	10.681	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	259	ASP	-1	-0.789	-0.890	12.969	-0.405	-0.405	0.000	0.000	0.000	0.000
245	A	260	VAL	0	-0.045	-0.032	6.665	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	261	GLN	0	-0.036	-0.038	8.887	-0.089	-0.089	0.000	0.000	0.000	0.000
247	A	262	GLU	-1	-0.982	-0.979	9.828	-0.333	-0.333	0.000	0.000	0.000	0.000
248	A	263	TRP	0	-0.043	-0.016	11.918	0.042	0.042	0.000	0.000	0.000	0.000
249	A	264	ALA	0	-0.014	0.005	7.176	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.019	0.000	9.107	0.031	0.031	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.024	-0.018	2.876	-1.034	-0.033	0.174	-0.216	-0.959	0.000
252	A	267	GLU	-1	-0.875	-0.945	6.284	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.854	0.943	4.688	-3.164	-2.970	-0.001	-0.031	-0.162	0.000
254	A	269	VAL	0	-0.054	-0.029	6.503	-0.271	-0.271	0.000	0.000	0.000	0.000

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