FMO DATABASE

FMODB ID: V5491

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2045691.15652
FMO2-HF: Nuclear repulsion	1968549.071749
FMO2-HF: Total energy	-77142.084771
FMO2-MP2: Total energy	-77368.511782

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.
-2.167	-0.694	-0.005	-0.673	-0.795	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 : -0.029 / q_NPA : -0.029

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	0.064	0.037	3.795	-1.409	0.064	-0.005	-0.673	-0.795	0.003
4	A	9	ARG	1	0.910	0.945	6.004	0.381	0.381	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.004	0.015	7.816	0.268	0.268	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.817	0.873	6.470	-0.650	-0.650	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.008	0.002	12.395	0.075	0.075	0.000	0.000	0.000	0.000
8	A	13	ILE	0	0.006	0.010	15.765	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.002	0.005	18.341	0.008	0.008	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.049	0.034	21.019	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.003	-0.007	24.033	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	17	HIS	0	-0.010	-0.004	20.660	0.017	0.017	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.036	-0.009	23.470	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.974	0.979	25.335	0.116	0.116	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.015	0.013	28.046	0.003	0.003	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.065	0.032	27.179	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.056	0.025	24.819	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.026	-0.003	23.237	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	24	SER	0	0.032	0.013	22.950	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.036	-0.017	21.904	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.008	0.001	18.939	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.854	-0.929	18.089	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.005	-0.007	18.463	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.033	-0.019	16.103	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.023	0.009	12.720	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.029	-0.007	13.684	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	32	GLN	0	-0.084	-0.033	14.945	0.001	0.001	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.862	-0.908	7.959	-1.964	-1.964	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.052	-0.012	10.207	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.020	0.009	9.044	0.019	0.019	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.012	-0.014	11.144	0.156	0.156	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.013	0.008	14.272	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.025	0.002	15.954	0.019	0.019	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.008	-0.004	19.176	0.016	0.016	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.005	-0.032	21.982	0.007	0.007	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.943	0.990	24.952	0.069	0.069	0.000	0.000	0.000	0.000
37	A	42	SER	0	0.012	0.010	26.432	0.006	0.006	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.924	0.955	19.162	0.183	0.183	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.034	-0.034	21.187	0.010	0.010	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.029	-0.014	22.723	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.019	-0.002	22.548	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.017	0.017	17.698	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.051	0.020	16.516	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.024	-0.006	16.112	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.049	-0.012	16.934	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.041	-0.022	13.701	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.044	0.020	11.840	-0.194	-0.194	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.899	-0.962	8.384	-0.931	-0.931	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.727	0.852	7.756	1.476	1.476	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.030	-0.006	9.966	0.148	0.148	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.020	0.013	11.523	0.025	0.025	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.775	-0.876	14.154	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	58	THR	0	-0.023	-0.017	17.921	0.028	0.028	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.951	-0.969	20.177	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.026	-0.005	23.793	0.015	0.015	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.827	-0.900	25.930	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.012	-0.011	25.363	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.091	-0.067	29.325	0.005	0.005	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.826	-0.902	31.915	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.036	-0.007	31.509	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.024	0.024	31.728	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.017	0.010	29.320	0.006	0.006	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.033	-0.016	26.733	0.003	0.003	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.001	-0.002	26.857	0.008	0.008	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.012	0.010	27.686	0.010	0.010	0.000	0.000	0.000	0.000
66	A	71	TRP	0	-0.001	-0.014	19.113	0.011	0.011	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.079	-0.047	22.767	0.012	0.012	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.035	-0.001	23.699	0.016	0.016	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.001	0.013	22.748	0.012	0.012	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.024	-0.030	18.913	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.001	0.009	16.664	0.038	0.038	0.000	0.000	0.000	0.000
72	A	77	LEU	0	0.051	0.022	15.750	0.015	0.015	0.000	0.000	0.000	0.000
73	A	78	ARG	1	1.000	0.986	15.731	-0.190	-0.190	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.005	0.003	11.707	0.051	0.051	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.022	0.004	11.279	0.148	0.148	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.000	0.001	11.187	0.008	0.008	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.898	-0.933	10.847	0.902	0.902	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.064	0.048	8.835	0.246	0.246	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.029	0.002	8.794	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.033	-0.015	10.181	0.015	0.015	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.057	-0.025	12.060	0.008	0.008	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.028	0.015	13.395	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.017	-0.009	15.596	0.023	0.023	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.014	0.016	18.331	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.030	0.007	19.109	0.006	0.006	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.010	-0.023	23.241	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.014	-0.035	25.577	0.005	0.005	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.061	-0.019	27.217	0.002	0.002	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.019	0.000	29.024	0.008	0.008	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.077	-0.035	32.788	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.032	0.003	36.100	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.938	-0.935	39.414	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	98	PRO	0	-0.042	-0.024	40.752	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.033	0.003	42.888	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.005	-0.001	45.924	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	PRO	0	-0.025	-0.021	49.251	0.001	0.001	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.075	0.020	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.025	-0.010	52.124	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.027	-0.012	51.068	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	GLN	0	-0.069	-0.028	47.398	0.000	0.000	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.788	-0.895	46.200	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	107	PRO	0	0.029	-0.005	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.008	0.007	43.650	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.006	-0.008	41.497	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.004	0.002	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.002	0.004	41.154	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.891	0.950	33.128	0.053	0.053	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.040	0.020	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	VAL	0	0.007	0.001	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.008	0.002	34.910	0.001	0.001	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.017	-0.015	30.369	0.000	0.000	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.033	-0.032	31.877	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.009	-0.002	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.003	0.007	32.963	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.045	0.031	28.598	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.008	0.004	27.924	0.004	0.004	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.006	0.014	28.100	0.005	0.005	0.000	0.000	0.000	0.000
118	A	123	MET	0	-0.045	-0.013	28.539	0.006	0.006	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.002	-0.003	23.028	0.010	0.010	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.045	-0.044	23.888	0.005	0.005	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.004	0.008	24.755	0.009	0.009	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.031	0.009	23.385	0.013	0.013	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.008	-0.009	17.800	0.020	0.020	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.011	-0.013	20.166	0.025	0.025	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.050	-0.025	21.840	0.010	0.010	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.047	-0.006	18.281	0.021	0.021	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.000	0.007	16.582	0.050	0.050	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.030	0.024	16.317	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.012	0.000	16.563	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.015	-0.024	14.309	0.040	0.040	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.021	-0.014	13.239	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.736	-0.839	15.569	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	138	CYS	0	-0.029	-0.011	17.037	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.837	0.895	19.570	0.060	0.060	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.032	0.021	21.307	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.005	0.003	23.994	0.003	0.003	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.012	-0.010	25.803	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.015	0.022	27.311	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.000	-0.018	29.919	0.006	0.006	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.032	-0.012	33.619	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.055	0.034	36.654	0.004	0.004	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.000	-0.014	39.840	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.008	0.004	37.814	0.003	0.003	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.747	0.840	34.904	0.050	0.050	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.035	-0.002	42.334	0.004	0.004	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.037	0.015	44.480	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	152	TYR	0	0.028	0.002	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.048	0.019	47.752	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.000	0.004	48.895	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	155	TRP	0	0.047	0.023	40.084	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.044	0.027	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.059	0.037	41.326	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	TYR	0	0.035	0.012	35.707	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.018	-0.007	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.005	0.014	41.259	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.054	-0.032	37.000	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.916	0.947	32.402	0.064	0.064	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.021	0.015	36.927	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.020	-0.004	37.178	0.003	0.003	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.006	0.001	31.563	0.003	0.003	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.769	-0.837	33.785	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	167	HIS	0	0.029	0.011	35.694	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	HIS	0	0.062	0.047	29.606	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.014	0.005	31.628	0.004	0.004	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.872	0.931	32.593	0.025	0.025	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.011	0.009	35.608	0.003	0.003	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.039	0.021	28.863	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.052	-0.026	31.167	0.005	0.005	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.065	-0.031	32.207	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.922	-0.939	31.577	0.030	0.030	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.032	-0.017	31.291	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.035	-0.020	26.390	0.010	0.010	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.837	0.909	18.678	-0.153	-0.153	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.012	-0.010	20.828	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	LEU	0	-0.008	0.009	21.551	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.850	0.925	21.971	0.006	0.006	0.000	0.000	0.000	0.000
177	A	182	ILE	0	0.029	0.017	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.029	-0.012	27.309	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	0.010	0.003	28.773	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.028	-0.001	28.732	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.027	-0.001	31.567	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.002	0.000	30.634	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.008	0.008	32.408	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.009	0.001	31.970	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.002	0.001	34.588	0.003	0.003	0.000	0.000	0.000	0.000
186	A	222	SER	0	-0.014	0.001	57.506	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.033	-0.050	57.919	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	PRO	0	0.048	0.003	57.069	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	ASP	-1	-0.863	-0.926	59.073	0.004	0.004	0.000	0.000	0.000	0.000
190	A	226	GLU	-1	-0.914	-0.946	61.911	0.004	0.004	0.000	0.000	0.000	0.000
191	A	227	ALA	0	0.015	0.005	57.708	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	228	ALA	0	0.021	0.008	59.843	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.926	0.973	60.981	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	230	HIS	0	0.041	0.022	61.246	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	231	LEU	0	0.018	0.009	56.429	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.005	0.010	60.515	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	233	ARG	1	0.893	0.938	63.347	0.002	0.002	0.000	0.000	0.000	0.000
198	A	234	TYR	0	0.009	0.000	58.062	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	ALA	0	0.010	0.005	60.790	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.046	-0.026	62.292	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.083	-0.028	64.428	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	ASP	-1	-0.862	-0.944	65.764	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	239	ALA	0	-0.053	-0.024	64.517	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	240	PHE	0	-0.042	-0.009	57.762	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	GLY	0	-0.003	-0.006	58.578	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	ALA	0	-0.051	-0.015	59.059	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	GLU	-1	-0.906	-0.956	56.407	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	244	PRO	0	-0.058	-0.018	52.145	0.001	0.001	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.045	-0.027	49.671	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	ALA	0	0.012	-0.002	53.047	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.774	-0.858	53.378	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	248	VAL	0	0.028	-0.001	55.412	0.000	0.000	0.000	0.000	0.000	0.000
213	A	249	ARG	1	0.800	0.868	51.627	0.000	0.000	0.000	0.000	0.000	0.000
214	A	250	ASN	0	-0.021	-0.009	55.846	0.001	0.001	0.000	0.000	0.000	0.000
215	A	251	LEU	0	-0.045	0.000	59.810	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	252	PRO	0	-0.013	0.001	62.495	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:CYS)