FMO DATABASE

FMODB ID: JQ499

Calculation Name: 4XLL-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4XLL

Chain ID: A

ChEMBL ID:

UniProt ID: B9PZH8

Base Structure: X-ray

Registration Date: 2023-09-22

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	184
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1928327.493437
FMO2-HF: Nuclear repulsion	1857960.302649
FMO2-HF: Total energy	-70367.190788
FMO2-MP2: Total energy	-70567.327853

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-1.866	-0.082000000000001	-0.017	-0.853	-0.911	0.004

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.001

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	4	LYS	1	0.784	0.895	3.879	0.832	2.443	-0.015	-0.830	-0.765	0.004
4	A	5	VAL	0	-0.041	-0.035	6.326	0.063	0.063	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.002	0.018	10.077	0.142	0.142	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.005	-0.014	13.351	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.019	0.005	16.251	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.022	-0.023	19.457	0.006	0.006	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.047	0.022	22.222	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.018	0.009	25.919	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.844	-0.924	29.303	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.013	0.008	24.721	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.782	-0.889	25.672	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.733	-0.858	24.464	-0.101	-0.101	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.015	-0.007	23.540	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.769	-0.907	22.258	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.047	0.025	19.969	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.011	0.003	18.552	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.020	-0.017	18.177	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.018	-0.005	15.010	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.007	0.001	14.121	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.815	-0.882	13.308	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.031	-0.031	13.593	0.034	0.034	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.019	0.000	10.015	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.817	0.893	9.002	0.084	0.084	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.796	0.879	9.487	0.133	0.133	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.047	-0.015	8.516	0.117	0.117	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.004	-0.007	5.895	0.025	0.025	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.039	-0.003	4.444	0.111	0.250	-0.001	-0.015	-0.122	0.000
30	A	31	GLU	-1	-0.831	-0.915	5.189	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.051	-0.022	6.951	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.007	0.013	10.171	0.152	0.152	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.001	-0.004	12.546	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.010	-0.019	16.208	0.030	0.030	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.004	-0.009	18.355	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.038	-0.035	22.180	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.772	-0.840	24.124	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.914	-0.959	26.272	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.035	-0.017	27.717	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.768	-0.894	22.374	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.050	-0.010	23.652	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.023	0.016	24.514	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.838	0.898	27.178	0.077	0.077	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.021	0.003	22.339	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.044	-0.029	28.563	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.784	0.850	29.801	0.097	0.097	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.021	0.001	31.462	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.034	-0.010	26.636	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.034	-0.014	28.085	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.012	0.006	21.853	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.800	0.897	22.035	0.026	0.026	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.002	0.004	19.454	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.815	-0.895	14.587	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.883	0.942	14.643	0.099	0.099	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.059	0.043	18.596	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.027	-0.006	18.379	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.060	0.026	19.479	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.105	-0.042	18.890	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.019	-0.023	14.461	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.856	-0.955	16.259	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.071	-0.028	17.782	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.825	-0.883	11.033	-0.418	-0.418	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.079	-0.058	11.479	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.007	-0.022	9.360	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.816	-0.907	6.344	-2.911	-2.911	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.090	-0.043	9.726	0.198	0.198	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.022	0.030	12.387	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.012	-0.005	15.051	0.025	0.025	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.002	-0.009	16.755	0.029	0.029	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.009	0.006	19.896	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.019	0.036	22.303	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.006	0.002	26.087	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.029	-0.008	29.094	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.055	0.022	32.110	0.007	0.007	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.027	0.024	28.331	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.059	0.008	27.081	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.865	-0.930	28.152	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.835	0.889	28.562	0.105	0.105	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.048	-0.022	24.427	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.693	0.809	25.861	0.121	0.121	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.773	-0.857	28.230	-0.136	-0.136	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.014	0.019	24.991	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.011	0.002	25.737	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.047	0.039	22.607	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.031	0.007	19.810	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.035	-0.026	21.592	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.008	0.005	23.048	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.009	0.034	15.459	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.026	0.006	18.845	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.851	0.932	20.244	0.188	0.188	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.019	-0.007	18.342	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.016	0.008	13.782	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.831	0.914	17.414	0.312	0.312	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.024	-0.006	20.099	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.033	-0.020	15.683	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.029	0.004	16.213	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.847	0.920	9.284	1.365	1.365	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.014	-0.004	12.976	0.105	0.105	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.008	0.006	15.005	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.014	-0.006	17.085	0.024	0.024	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.020	0.000	18.941	0.010	0.010	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.052	-0.012	21.609	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	CSD	-1	-0.779	-0.890	23.829	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.050	0.028	27.569	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.030	-0.035	24.477	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.038	-0.010	24.626	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.004	0.012	26.366	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.029	0.008	29.566	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.004	0.014	24.422	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.015	-0.015	22.111	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.022	0.011	26.053	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.047	-0.033	29.553	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.014	-0.007	26.539	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.015	0.008	27.831	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.029	-0.023	22.569	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.014	-0.002	24.481	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.012	0.001	26.893	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.008	0.009	28.212	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.823	-0.864	23.427	-0.346	-0.346	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.827	0.882	26.248	0.188	0.188	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.009	-0.004	25.775	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.002	-0.003	26.033	0.020	0.020	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.040	0.002	27.175	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.021	-0.003	29.105	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.012	-0.010	31.128	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.043	-0.024	34.383	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.031	0.012	32.277	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.021	0.011	31.549	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.832	-0.915	34.348	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.054	-0.016	33.380	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.001	0.002	28.620	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.058	0.023	33.625	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.009	-0.003	35.134	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.899	-0.949	35.408	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.010	0.025	29.743	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.765	0.891	30.663	0.110	0.110	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.023	0.008	28.891	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.951	-0.977	28.861	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.016	0.004	27.717	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.817	0.865	26.040	0.137	0.137	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.030	-0.008	20.490	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.023	0.024	23.702	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.030	-0.027	18.993	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.014	-0.013	21.492	0.038	0.038	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.032	-0.029	20.991	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.872	0.933	15.591	0.612	0.612	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.004	0.015	18.430	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.010	-0.004	16.676	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.008	0.006	19.854	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.012	-0.022	22.623	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.041	0.018	24.473	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.038	0.019	26.352	0.012	0.012	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.054	0.035	25.655	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.022	-0.006	25.450	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.015	-0.010	24.624	0.013	0.013	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.044	0.032	21.511	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.046	0.023	19.135	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.808	-0.865	18.734	-0.189	-0.189	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.005	-0.007	18.619	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.029	0.017	15.220	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.006	-0.006	14.361	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.831	0.918	14.741	0.272	0.272	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.043	0.014	12.961	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.013	0.011	9.591	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.828	-0.882	10.478	-0.399	-0.399	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.036	-0.022	12.571	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.014	0.005	7.964	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.007	0.008	4.515	-1.033	-0.999	-0.001	-0.008	-0.024	0.000
169	A	170	ASN	0	0.024	-0.001	7.786	0.290	0.290	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.901	0.937	11.320	0.272	0.272	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.854	-0.903	12.833	0.039	0.039	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.022	0.010	7.742	0.140	0.140	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.013	0.011	11.319	0.041	0.041	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.855	0.909	13.779	0.102	0.102	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.886	0.951	12.636	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.004	0.004	11.500	0.039	0.039	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.011	-0.003	15.021	0.009	0.009	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.011	-0.010	18.279	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.013	-0.008	13.610	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.034	-0.008	17.061	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.048	-0.016	20.564	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.032	-0.023	21.077	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.011	0.003	22.292	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.068	-0.066	17.074	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)