FMO DATABASE

FMODB ID: 89GVY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1921734.594526
FMO2-HF: Nuclear repulsion	1851368.620358
FMO2-HF: Total energy	-70365.974168
FMO2-MP2: Total energy	-70566.003041

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.
-1.329	-0.030999999999999	-0.022	-0.467	-0.81	0.002

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 : -0.032 / q_NPA : -0.030

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	0.916	0.966	3.799	1.320	2.504	-0.021	-0.460	-0.703	0.002
4	A	5	VAL	0	-0.034	-0.033	6.042	0.193	0.193	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.002	0.019	9.782	0.067	0.067	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.009	-0.016	12.905	0.027	0.027	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.026	-0.005	15.944	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.016	-0.017	19.034	0.022	0.022	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.024	0.015	21.892	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.030	0.002	25.536	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.920	-0.985	28.817	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.004	-0.006	24.452	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.838	-0.920	25.899	0.020	0.020	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.741	-0.888	24.367	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.036	-0.013	23.248	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.789	-0.918	22.290	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.027	0.007	19.915	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.015	-0.005	18.306	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.000	-0.018	18.093	0.027	0.027	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.029	0.002	14.807	0.036	0.036	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.019	-0.018	13.948	0.024	0.024	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.908	-0.936	13.183	0.245	0.245	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.003	-0.024	13.730	0.074	0.074	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.011	-0.005	9.668	0.100	0.100	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.860	0.922	9.152	0.130	0.130	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.852	0.934	9.641	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.065	-0.023	8.823	0.092	0.092	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.012	0.002	6.108	0.507	0.507	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.046	-0.015	4.667	0.093	0.207	-0.001	-0.007	-0.107	0.000
30	A	31	GLU	-1	-0.904	-0.947	5.116	-0.663	-0.663	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.038	-0.026	6.780	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.005	0.011	9.955	0.061	0.061	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.002	0.005	12.347	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.007	-0.014	15.958	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.020	-0.008	17.951	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.058	-0.039	21.735	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.725	-0.825	23.817	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.961	-0.981	25.904	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.021	-0.005	27.213	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.884	-0.950	22.503	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.062	-0.033	23.496	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.025	0.026	24.156	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.958	0.978	26.705	0.020	0.020	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.021	0.002	22.509	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.011	0.008	28.544	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.856	0.911	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.046	-0.022	31.832	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.013	0.015	26.326	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.053	-0.027	27.989	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.021	0.014	21.417	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.937	0.982	21.820	0.019	0.019	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.020	-0.012	19.416	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.839	-0.919	14.545	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.900	0.943	14.662	0.180	0.180	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.063	0.052	18.256	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.012	-0.012	17.906	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.029	0.010	19.352	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.058	-0.020	18.547	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.036	-0.027	14.377	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.875	-0.947	15.785	-0.224	-0.224	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.059	-0.027	17.275	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.959	-0.968	11.777	-0.538	-0.538	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.056	-0.041	10.445	0.041	0.041	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.009	-0.007	8.904	-0.153	-0.153	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.854	-0.938	6.153	-2.608	-2.608	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.072	-0.038	9.506	0.251	0.251	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.016	0.025	12.008	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.005	-0.009	14.809	0.037	0.037	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.029	-0.033	16.448	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.016	0.010	19.404	0.018	0.018	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.058	0.047	21.942	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.006	0.007	25.676	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.048	-0.016	28.725	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.050	0.011	31.802	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.022	0.027	28.245	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.051	0.000	26.816	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.924	-0.984	27.904	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.814	0.893	28.411	0.052	0.052	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.030	-0.006	23.972	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.756	0.845	25.520	0.054	0.054	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.788	-0.858	27.653	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.017	0.026	24.063	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.011	-0.006	25.640	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.060	0.040	21.940	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.019	0.004	19.429	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.002	0.000	21.235	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.013	-0.006	22.753	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.004	0.016	15.401	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.012	0.005	18.461	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.945	0.971	20.059	0.129	0.129	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.000	0.012	17.734	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.001	-0.005	13.374	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.898	0.954	17.056	0.150	0.150	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.034	-0.019	19.773	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.027	-0.008	15.464	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.053	-0.016	15.696	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.966	0.990	10.113	0.914	0.914	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.014	0.001	13.023	0.078	0.078	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.007	0.010	14.836	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.011	-0.004	16.730	0.036	0.036	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.017	-0.001	18.565	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.032	-0.010	21.411	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	CSD	-1	-0.803	-0.872	23.482	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.056	0.006	27.200	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.045	-0.034	24.351	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.013	0.004	24.728	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.003	0.003	26.312	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.043	0.022	29.314	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.011	0.024	23.850	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.026	-0.017	21.910	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.027	0.012	25.871	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.036	-0.030	29.386	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.073	-0.037	26.291	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.015	-0.002	27.797	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.038	-0.033	22.510	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.004	0.004	24.574	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.013	-0.012	26.814	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.002	-0.008	27.462	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.868	-0.872	24.019	-0.106	-0.106	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.879	0.927	26.569	0.042	0.042	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.003	-0.011	26.117	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.009	0.004	26.128	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.031	-0.007	27.298	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.012	-0.002	28.899	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.008	0.001	30.914	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.045	-0.023	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.014	-0.009	32.130	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.019	0.003	31.876	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.904	-0.952	34.386	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.054	-0.024	33.548	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.016	-0.009	28.723	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.063	0.026	33.850	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.026	0.000	35.285	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.923	-0.955	35.359	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.021	0.020	30.124	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.830	0.916	30.726	0.025	0.025	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.004	0.001	29.226	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.945	-0.979	29.235	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.001	0.001	27.779	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.952	0.964	26.812	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.003	0.026	20.767	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.040	0.009	23.642	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.007	-0.015	19.237	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.007	-0.023	21.725	0.012	0.012	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.035	-0.031	20.600	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.841	0.921	15.361	0.323	0.323	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.018	0.018	18.149	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.007	0.005	17.190	0.027	0.027	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.024	0.014	20.050	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.002	-0.039	22.422	0.020	0.020	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.034	0.025	24.237	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.048	0.008	26.364	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.090	0.059	25.695	0.009	0.009	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.026	-0.011	25.336	0.009	0.009	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.048	-0.035	24.461	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.051	0.039	21.272	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.052	0.028	19.371	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.947	-0.973	18.929	0.096	0.096	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.011	-0.026	18.595	0.012	0.012	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.043	0.017	15.135	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.008	-0.003	14.465	0.038	0.038	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.827	0.929	15.338	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.038	0.009	12.981	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.011	0.006	10.374	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.924	-0.955	11.316	0.271	0.271	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.062	-0.046	12.821	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.019	-0.002	8.295	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.028	0.000	4.847	0.100	0.100	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.051	0.020	8.746	-0.158	-0.158	0.000	0.000	0.000	0.000
170	A	171	LYS	1	1.011	1.004	12.133	-0.184	-0.184	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.899	-0.964	14.293	0.422	0.422	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.011	-0.008	8.597	-0.174	-0.174	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.036	0.014	12.536	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.900	0.948	14.591	-0.355	-0.355	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.896	0.971	13.587	-0.705	-0.705	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.009	0.006	12.052	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.007	-0.004	15.452	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.006	-0.004	18.827	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.040	-0.024	14.122	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.001	-0.002	17.316	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.045	-0.001	20.684	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.008	0.002	21.373	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.005	-0.012	23.124	0.017	0.017	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.007	-0.003	17.886	-0.001	-0.001	0.000	0.000	0.000	0.000

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