FMO DATABASE

FMODB ID: NNZGQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1924154.691101
FMO2-HF: Nuclear repulsion	1853787.796121
FMO2-HF: Total energy	-70366.89498
FMO2-MP2: Total energy	-70566.982085

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.
-2.267	-0.397	-0.026	-0.818	-1.026	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 : -0.007 / q_NPA : -0.003

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	0.826	0.925	3.799	0.911	2.615	-0.024	-0.801	-0.879	0.004
4	A	5	VAL	0	-0.036	-0.036	6.161	0.135	0.135	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.005	0.024	9.905	0.140	0.140	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.008	-0.016	13.026	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.021	-0.002	16.070	0.041	0.041	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.026	-0.024	19.157	0.010	0.010	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.046	0.023	22.015	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.030	0.011	25.658	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.861	-0.941	28.940	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.009	0.002	24.480	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.801	-0.902	25.842	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.723	-0.856	24.384	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.017	-0.002	23.264	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.780	-0.906	22.312	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.032	0.006	19.925	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.005	0.000	18.322	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.003	-0.016	18.108	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.023	0.002	14.857	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.009	-0.012	13.970	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.831	-0.891	13.196	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.024	-0.033	13.741	0.044	0.044	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.008	-0.004	9.926	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.856	0.921	9.165	0.115	0.115	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.808	0.904	9.647	0.119	0.119	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.052	-0.020	8.773	0.110	0.110	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.002	-0.007	6.114	0.113	0.113	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.070	-0.017	4.687	0.130	0.240	-0.001	-0.007	-0.102	0.000
30	A	31	GLU	-1	-0.865	-0.936	5.123	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.037	-0.030	6.839	-0.294	-0.294	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.001	0.016	10.026	0.141	0.141	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.008	-0.007	12.464	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.005	-0.014	16.078	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.017	-0.010	18.066	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.054	-0.041	21.849	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.732	-0.812	23.930	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.945	-0.973	26.011	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.017	-0.002	27.318	0.010	0.010	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.837	-0.921	22.392	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.061	-0.029	23.607	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.028	0.026	24.145	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.886	0.926	26.823	0.079	0.079	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.034	-0.004	22.318	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.000	0.008	28.560	0.009	0.009	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.763	0.831	30.480	0.094	0.094	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.029	-0.008	31.832	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.010	0.009	26.596	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.061	-0.028	28.003	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.009	0.006	21.508	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.869	0.942	22.020	0.030	0.030	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.023	-0.012	19.573	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.819	-0.908	14.476	-0.126	-0.126	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.904	0.949	14.651	0.123	0.123	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.047	0.043	18.355	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.020	-0.006	17.926	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.037	0.017	19.445	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.077	-0.028	18.643	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.029	-0.025	14.325	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.842	-0.940	15.866	-0.254	-0.254	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.067	-0.032	17.335	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.892	-0.934	10.709	-0.494	-0.494	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.059	-0.040	10.732	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.043	0.014	9.002	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.820	-0.914	6.203	-3.135	-3.135	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.088	-0.044	9.522	0.232	0.232	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.022	0.031	12.042	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.006	-0.008	14.847	0.031	0.031	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.021	-0.027	16.468	0.030	0.030	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.007	0.009	19.484	0.010	0.010	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.049	0.048	21.961	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.010	0.000	25.695	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.025	0.003	28.744	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.049	0.008	31.821	0.007	0.007	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.029	0.026	28.282	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.046	-0.002	26.917	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.856	-0.933	27.990	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.818	0.883	28.499	0.111	0.111	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.048	-0.019	24.075	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.690	0.803	25.634	0.126	0.126	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.788	-0.861	27.767	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.014	0.022	24.697	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.010	-0.003	25.745	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.063	0.048	22.080	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.025	0.005	19.531	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.008	-0.005	21.336	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.005	-0.003	22.838	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.009	0.020	15.305	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.006	0.002	18.547	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.868	0.937	20.153	0.199	0.199	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.021	-0.005	18.175	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.007	0.003	13.500	-0.102	-0.102	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.864	0.941	17.130	0.313	0.313	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.041	-0.018	19.817	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.027	-0.010	15.541	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.037	-0.004	15.696	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.881	0.940	9.255	1.426	1.426	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.008	0.002	12.851	0.111	0.111	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.018	0.014	14.836	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.015	-0.004	16.779	0.033	0.033	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.017	-0.001	18.586	0.008	0.008	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.033	-0.011	21.432	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	CSD	-1	-0.811	-0.896	23.502	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.053	0.016	27.220	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.040	-0.029	24.335	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.021	0.002	24.519	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.012	0.001	26.333	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.033	0.016	29.228	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.003	0.010	24.042	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.014	-0.010	21.925	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.035	0.022	25.895	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.030	-0.021	29.386	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.044	-0.021	26.672	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.002	0.006	27.889	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.039	-0.032	22.634	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.004	-0.001	24.574	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.002	-0.010	26.814	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.004	-0.007	27.684	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.848	-0.889	23.477	-0.334	-0.334	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.846	0.898	26.463	0.184	0.184	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.002	-0.009	25.899	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.001	0.004	25.963	0.020	0.020	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.031	-0.003	27.319	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.016	-0.006	28.920	0.012	0.012	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.006	0.003	30.934	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.039	-0.018	34.104	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.022	-0.007	32.154	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.020	0.006	31.520	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.843	-0.915	34.407	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.039	-0.013	33.423	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.013	-0.002	28.566	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.077	0.032	33.795	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.022	-0.002	35.178	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.923	-0.955	35.304	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.018	0.031	29.971	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.735	0.876	30.508	0.109	0.109	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.006	-0.003	28.848	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.960	-0.981	28.762	-0.118	-0.118	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.009	0.004	27.268	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.822	0.886	26.182	0.127	0.127	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.026	0.000	20.310	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.015	0.012	23.354	0.015	0.015	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.021	-0.014	18.915	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.000	-0.004	21.480	0.040	0.040	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.032	-0.024	20.608	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.842	0.914	15.685	0.616	0.616	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.013	0.021	18.165	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.017	-0.003	16.714	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.024	0.014	19.840	0.007	0.007	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.012	-0.018	22.376	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.027	0.020	24.256	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.044	0.014	26.393	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.089	0.053	25.713	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.020	-0.009	25.353	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.018	-0.017	24.600	0.011	0.011	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.052	0.038	21.356	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.041	0.021	19.384	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.836	-0.904	18.945	-0.176	-0.176	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.003	-0.018	18.869	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.035	0.013	15.183	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.000	0.003	14.482	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.830	0.928	14.840	0.255	0.255	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.050	0.014	13.025	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.011	0.005	9.774	-0.157	-0.157	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.854	-0.891	10.411	-0.361	-0.361	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.049	-0.038	12.148	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.005	0.009	7.881	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.005	0.003	4.468	-0.964	-0.908	-0.001	-0.010	-0.045	0.000
169	A	170	ASN	0	0.043	0.013	7.939	0.191	0.191	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.915	0.946	11.316	0.228	0.228	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.852	-0.919	13.337	0.077	0.077	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.014	-0.007	8.138	0.101	0.101	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.030	0.012	11.563	0.037	0.037	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.867	0.930	13.855	0.057	0.057	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.897	0.956	12.833	-0.152	-0.152	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.004	0.009	11.871	0.027	0.027	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.001	-0.008	15.351	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.010	-0.005	18.602	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.034	-0.022	13.912	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.015	-0.010	17.287	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.041	0.002	20.692	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.018	-0.004	21.261	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.006	-0.010	22.794	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.032	-0.037	17.195	-0.012	-0.012	0.000	0.000	0.000	0.000

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