FMO DATABASE

FMODB ID: YZ242

Calculation Name: 5IF3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IF3

Chain ID: A

ChEMBL ID:

UniProt ID: A4JKB1

Base Structure: X-ray

Registration Date: 2023-09-20

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044495.154077
FMO2-HF: Nuclear repulsion	1967353.482764
FMO2-HF: Total energy	-77141.671314
FMO2-MP2: Total energy	-77368.111632

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:6:CYS)

Summations of interaction energy for fragment #1(A:6:CYS)

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.
-1.839	-0.526	-0.004	-0.563	-0.746	0.003

Interaction energy analysis for fragmet #1(A:6:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.033

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	8	PRO	0	0.066	0.037	3.795	-1.253	0.060	-0.004	-0.563	-0.746	0.003
4	A	9	ARG	1	0.914	0.948	5.864	0.331	0.331	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.016	0.021	7.820	0.275	0.275	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.824	0.876	6.337	-0.810	-0.810	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.010	0.003	12.410	0.072	0.072	0.000	0.000	0.000	0.000
8	A	13	ILE	0	0.008	0.010	15.765	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.001	0.002	18.341	0.001	0.001	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.048	0.031	21.019	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.004	-0.013	24.022	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	17	HIS	0	-0.016	-0.006	20.509	0.012	0.012	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.040	-0.012	23.459	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.989	0.984	25.324	0.099	0.099	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.016	0.013	28.036	0.004	0.004	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.064	0.032	27.133	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.050	0.023	24.819	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.029	-0.005	23.237	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	24	SER	0	0.041	0.018	22.966	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.040	-0.020	21.881	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.007	0.002	18.939	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.864	-0.949	18.040	-0.346	-0.346	0.000	0.000	0.000	0.000
23	A	28	GLN	0	0.000	-0.005	18.317	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.038	-0.020	16.071	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.021	0.011	12.812	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.026	0.004	13.476	-0.141	-0.141	0.000	0.000	0.000	0.000
27	A	32	GLN	0	-0.082	-0.032	14.793	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.897	-0.951	8.095	-2.129	-2.129	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.059	-0.011	10.071	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.011	0.005	9.050	0.015	0.015	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.009	-0.011	11.144	0.159	0.159	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.007	0.010	14.261	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.023	0.000	15.943	0.010	0.010	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.002	-0.001	19.166	0.022	0.022	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.020	-0.043	21.972	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.972	1.003	24.942	0.046	0.046	0.000	0.000	0.000	0.000
37	A	42	SER	0	0.022	0.018	26.423	0.007	0.007	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.935	0.964	19.292	0.123	0.123	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.024	-0.011	21.214	0.008	0.008	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.030	-0.014	22.715	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.018	-0.002	22.533	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.023	0.020	17.648	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.051	0.024	16.508	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.025	-0.008	16.080	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.045	-0.009	16.843	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.039	-0.021	13.620	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.040	0.016	11.841	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.884	-0.954	8.402	-0.728	-0.728	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.746	0.870	7.974	1.575	1.575	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.037	-0.011	9.956	0.140	0.140	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.022	0.016	11.580	0.039	0.039	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.784	-0.881	14.145	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	58	THR	0	-0.023	-0.023	17.911	0.040	0.040	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.961	-0.975	20.168	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.020	-0.007	23.784	0.017	0.017	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.874	-0.925	25.921	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.001	-0.019	25.483	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.106	-0.068	29.314	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.816	-0.900	31.864	0.020	0.020	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.024	-0.013	31.499	0.005	0.005	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.030	0.027	31.719	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.018	0.014	29.293	0.010	0.010	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.033	-0.017	26.757	0.008	0.008	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.003	-0.002	26.848	0.012	0.012	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.011	0.009	27.686	0.014	0.014	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.006	-0.014	19.134	0.016	0.016	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.078	-0.048	22.906	0.019	0.019	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.036	-0.001	23.699	0.020	0.020	0.000	0.000	0.000	0.000
69	A	74	GLY	0	-0.003	0.012	22.740	0.016	0.016	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.024	-0.028	18.913	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.002	0.007	16.652	0.053	0.053	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.045	0.022	15.741	0.024	0.024	0.000	0.000	0.000	0.000
73	A	78	ARG	1	1.007	0.991	15.731	-0.327	-0.327	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.028	-0.012	12.489	0.117	0.117	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.015	0.020	11.279	0.158	0.158	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.005	-0.007	11.187	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.916	-0.941	10.618	1.196	1.196	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.062	0.045	8.878	0.268	0.268	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.029	0.005	8.825	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.029	-0.012	10.209	0.013	0.013	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.040	-0.017	12.074	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.025	0.013	13.409	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.028	-0.018	15.616	0.019	0.019	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.018	0.022	18.350	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.021	0.003	19.230	0.001	0.001	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.008	-0.019	23.241	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.004	-0.026	25.672	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.070	-0.024	27.210	0.000	0.000	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.034	0.004	29.024	0.009	0.009	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.084	-0.041	32.788	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.043	0.005	36.088	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.951	-0.940	39.414	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	98	PRO	0	-0.043	-0.024	40.741	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.027	0.000	42.777	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.009	0.001	45.913	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	PRO	0	-0.018	-0.023	49.251	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.070	0.019	50.073	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.025	-0.010	52.113	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.026	-0.010	50.984	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	GLN	0	-0.068	-0.025	47.540	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.811	-0.908	46.281	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	107	PRO	0	0.032	0.000	46.043	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.024	0.017	43.586	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.004	-0.012	41.463	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.001	0.007	41.323	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.001	0.005	41.079	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.954	0.984	33.948	0.034	0.034	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.026	0.013	36.566	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	VAL	0	0.005	0.000	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.000	0.005	34.822	0.002	0.002	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.020	-0.013	30.372	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.028	-0.029	31.866	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.010	-0.002	33.456	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.002	0.007	32.963	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.039	0.028	28.580	0.007	0.007	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.006	0.002	27.927	0.007	0.007	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.015	0.002	28.130	0.007	0.007	0.000	0.000	0.000	0.000
118	A	123	MET	0	-0.041	-0.010	28.590	0.007	0.007	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.004	-0.004	23.095	0.014	0.014	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.039	-0.036	23.923	0.007	0.007	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.004	0.013	24.789	0.011	0.011	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.021	0.005	23.306	0.017	0.017	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.002	-0.011	17.830	0.027	0.027	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.009	-0.011	20.203	0.030	0.030	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.052	-0.027	21.878	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.046	-0.005	18.214	0.026	0.026	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.006	0.003	16.623	0.064	0.064	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.025	0.016	16.429	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.017	-0.004	16.598	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.013	-0.026	14.402	0.050	0.050	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.029	-0.019	13.267	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.938	-0.968	15.595	0.037	0.037	0.000	0.000	0.000	0.000
133	A	138	CYS	0	-0.007	0.000	17.057	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.930	0.955	19.592	0.055	0.055	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.035	0.023	21.324	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.000	0.000	24.012	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.014	-0.012	25.816	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.014	0.024	27.334	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.006	-0.006	29.919	0.007	0.007	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.027	-0.023	33.619	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.053	0.034	36.654	0.004	0.004	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.008	-0.018	39.841	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.022	-0.005	37.836	0.003	0.003	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.754	0.859	34.879	0.047	0.047	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.025	0.001	42.345	0.004	0.004	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.034	0.016	44.480	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	TYR	0	0.023	0.000	43.395	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.052	0.020	47.752	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.004	0.002	48.895	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	155	TRP	0	0.048	0.026	40.167	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.045	0.022	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.061	0.038	41.291	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	TYR	0	0.024	0.014	36.080	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.011	-0.003	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.011	0.020	41.259	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.054	-0.034	37.024	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.915	0.947	32.611	0.053	0.053	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.027	0.016	36.945	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.020	-0.004	37.112	0.003	0.003	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.006	0.001	31.634	0.004	0.004	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.753	-0.848	33.805	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	167	HIS	0	0.024	0.006	35.712	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	HIS	0	0.058	0.048	29.657	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.013	0.005	31.665	0.005	0.005	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.874	0.928	32.612	0.016	0.016	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.017	0.011	35.626	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.049	0.029	28.896	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.069	-0.034	31.185	0.006	0.006	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.070	-0.035	32.225	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.913	-0.932	31.501	0.053	0.053	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.040	-0.019	31.314	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.017	-0.014	26.429	0.014	0.014	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.861	0.937	18.741	-0.215	-0.215	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.019	-0.004	20.813	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	LEU	0	-0.012	0.008	21.572	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.919	0.969	22.960	0.004	0.004	0.000	0.000	0.000	0.000
177	A	182	ILE	0	0.034	0.018	24.741	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.032	-0.011	27.325	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	SER	0	0.010	0.006	28.786	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.026	-0.004	28.707	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.033	-0.002	31.574	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.002	-0.001	30.653	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.009	0.009	32.408	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.003	0.004	32.025	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	VAL	0	-0.004	-0.001	34.616	0.004	0.004	0.000	0.000	0.000	0.000
186	A	222	SER	0	-0.001	-0.014	57.588	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.008	0.010	57.952	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	PRO	0	0.049	0.003	57.090	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	ASP	-1	-0.851	-0.916	59.108	0.014	0.014	0.000	0.000	0.000	0.000
190	A	226	GLU	-1	-0.972	-0.995	61.968	0.013	0.013	0.000	0.000	0.000	0.000
191	A	227	ALA	0	0.008	0.001	57.754	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	228	ALA	0	0.028	0.011	59.875	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.946	0.975	61.014	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	230	HIS	0	0.022	0.004	61.229	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	231	LEU	0	0.012	0.006	56.423	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.006	0.010	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	233	ARG	1	0.907	0.956	63.378	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	234	TYR	0	0.006	-0.001	58.270	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	235	ALA	0	0.005	0.007	60.840	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.044	-0.025	62.319	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.091	-0.034	64.461	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	238	ASP	-1	-0.846	-0.935	65.789	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	239	ALA	0	-0.064	-0.029	64.470	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	240	PHE	0	-0.032	-0.010	57.621	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	GLY	0	-0.007	-0.009	58.600	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	ALA	0	-0.047	-0.013	59.079	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.903	-0.953	56.380	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	244	PRO	0	-0.059	-0.021	52.159	0.001	0.001	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.075	-0.041	49.739	0.001	0.001	0.000	0.000	0.000	0.000
210	A	246	ALA	0	0.043	0.013	53.068	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.773	-0.858	53.391	0.008	0.008	0.000	0.000	0.000	0.000
212	A	248	VAL	0	0.035	0.001	55.436	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	249	ARG	1	0.790	0.864	51.822	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	250	ASN	0	-0.021	-0.004	55.735	0.001	0.001	0.000	0.000	0.000	0.000
215	A	251	LEU	0	-0.042	-0.003	59.831	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	PRO	0	-0.021	-0.001	62.518	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:6:CYS)