FMO DATABASE

FMODB ID: 8N58Y

Calculation Name: 4GGA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GGA

Chain ID: A

ChEMBL ID:

UniProt ID: Q12834

Base Structure: X-ray

Registration Date: 2023-09-26

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4738836.188222
FMO2-HF: Nuclear repulsion	4617548.599382
FMO2-HF: Total energy	-121287.58884
FMO2-MP2: Total energy	-121641.044627

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:165:CYS)

Summations of interaction energy for fragment #1(A:165: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.
-3.032	-1.015	0.004	-0.952	-1.069	-0.001

Interaction energy analysis for fragmet #1(A:165:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.028

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	167	TYR	0	0.049	0.018	3.436	-2.664	-0.998	0.003	-0.900	-0.769	-0.001
4	A	168	ILE	0	-0.028	-0.019	4.389	0.612	0.707	-0.001	-0.009	-0.085	0.000
5	A	169	PRO	0	0.022	0.019	7.245	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	170	SER	0	-0.009	-0.006	10.902	0.075	0.075	0.000	0.000	0.000	0.000
7	A	171	LEU	0	-0.013	-0.010	11.782	0.089	0.089	0.000	0.000	0.000	0.000
8	A	172	PRO	0	-0.052	-0.019	14.669	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	173	ASP	-1	-0.893	-0.939	16.851	-0.260	-0.260	0.000	0.000	0.000	0.000
10	A	174	ARG	1	0.888	0.935	18.211	0.176	0.176	0.000	0.000	0.000	0.000
11	A	175	ILE	0	-0.015	-0.019	21.185	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	176	LEU	0	-0.027	-0.005	23.715	0.004	0.004	0.000	0.000	0.000	0.000
13	A	177	ASP	-1	-0.888	-0.939	26.947	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	178	ALA	0	-0.055	-0.034	28.897	0.006	0.006	0.000	0.000	0.000	0.000
15	A	179	PRO	0	0.034	0.013	30.790	0.002	0.002	0.000	0.000	0.000	0.000
16	A	180	GLU	-1	-0.880	-0.948	34.062	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	181	ILE	0	-0.049	-0.014	28.731	0.006	0.006	0.000	0.000	0.000	0.000
18	A	182	ARG	1	0.885	0.921	33.017	0.029	0.029	0.000	0.000	0.000	0.000
19	A	183	ASN	0	0.072	0.043	31.161	0.003	0.003	0.000	0.000	0.000	0.000
20	A	184	ASP	-1	-0.816	-0.896	32.826	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	185	TYR	0	-0.008	-0.014	26.395	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	186	TYR	0	-0.042	-0.042	29.961	0.001	0.001	0.000	0.000	0.000	0.000
23	A	187	LEU	0	-0.005	0.029	32.109	0.005	0.005	0.000	0.000	0.000	0.000
24	A	188	ASN	0	-0.064	-0.044	28.740	0.000	0.000	0.000	0.000	0.000	0.000
25	A	189	LEU	0	0.032	0.012	29.969	0.003	0.003	0.000	0.000	0.000	0.000
26	A	190	VAL	0	0.003	0.004	25.419	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	191	ASP	-1	-0.798	-0.907	26.541	0.008	0.008	0.000	0.000	0.000	0.000
28	A	192	TRP	0	-0.032	-0.026	20.465	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	193	SER	0	0.026	0.031	26.310	0.009	0.009	0.000	0.000	0.000	0.000
30	A	194	SER	0	-0.005	-0.037	26.812	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	195	GLY	0	0.008	0.004	27.813	0.000	0.000	0.000	0.000	0.000	0.000
32	A	196	ASN	0	-0.038	-0.035	24.493	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	197	VAL	0	-0.009	0.007	27.020	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	198	LEU	0	-0.005	0.006	24.018	0.007	0.007	0.000	0.000	0.000	0.000
35	A	199	ALA	0	0.001	-0.001	28.084	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	200	VAL	0	0.011	-0.018	28.563	0.000	0.000	0.000	0.000	0.000	0.000
37	A	201	ALA	0	-0.007	0.008	31.196	0.001	0.001	0.000	0.000	0.000	0.000
38	A	202	LEU	0	-0.060	-0.018	31.962	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	203	ASP	-1	-0.775	-0.878	35.476	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	204	ASN	0	0.033	0.040	38.204	0.001	0.001	0.000	0.000	0.000	0.000
41	A	205	SER	0	0.002	-0.013	38.857	0.004	0.004	0.000	0.000	0.000	0.000
42	A	206	VAL	0	-0.039	-0.014	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	207	TYR	0	0.015	-0.004	33.914	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	208	LEU	0	-0.034	-0.019	32.544	0.002	0.002	0.000	0.000	0.000	0.000
45	A	209	TRP	0	0.022	0.008	24.672	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	210	SER	0	0.013	-0.008	29.438	0.003	0.003	0.000	0.000	0.000	0.000
47	A	211	ALA	0	0.013	0.003	24.550	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	212	SER	0	-0.045	-0.027	25.748	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	213	SER	0	-0.060	-0.048	27.924	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	214	GLY	0	-0.009	0.004	29.973	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	215	ASP	-1	-0.864	-0.893	30.867	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	216	ILE	0	0.003	-0.011	32.950	0.000	0.000	0.000	0.000	0.000	0.000
53	A	217	LEU	0	-0.021	-0.005	35.009	0.003	0.003	0.000	0.000	0.000	0.000
54	A	218	GLN	0	0.044	0.044	36.801	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	219	LEU	0	-0.044	-0.013	37.522	0.002	0.002	0.000	0.000	0.000	0.000
56	A	220	LEU	0	-0.018	-0.007	39.794	0.003	0.003	0.000	0.000	0.000	0.000
57	A	221	GLN	0	0.015	-0.022	40.906	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	222	MET	0	-0.085	-0.030	42.637	0.002	0.002	0.000	0.000	0.000	0.000
59	A	223	GLU	-1	-0.885	-0.942	45.145	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	224	GLN	0	-0.050	-0.025	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	225	PRO	0	0.003	-0.001	47.582	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	226	GLY	0	0.025	0.007	46.010	0.001	0.001	0.000	0.000	0.000	0.000
63	A	227	GLU	-1	-0.915	-0.921	44.514	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	228	TYR	0	-0.021	-0.017	38.300	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	229	ILE	0	0.002	0.006	35.764	0.004	0.004	0.000	0.000	0.000	0.000
66	A	230	SER	0	-0.053	-0.060	36.108	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	231	SER	0	-0.053	-0.052	33.441	0.002	0.002	0.000	0.000	0.000	0.000
68	A	232	VAL	0	0.022	0.016	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	233	ALA	0	-0.016	-0.007	31.151	0.003	0.003	0.000	0.000	0.000	0.000
70	A	234	TRP	0	0.025	0.010	29.193	0.001	0.001	0.000	0.000	0.000	0.000
71	A	235	ILE	0	-0.050	0.003	31.854	0.006	0.006	0.000	0.000	0.000	0.000
72	A	236	LYS	1	0.961	0.977	29.258	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	237	GLU	-1	-0.869	-0.942	30.858	0.018	0.018	0.000	0.000	0.000	0.000
74	A	238	GLY	0	-0.040	-0.010	31.980	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	239	ASN	0	0.002	-0.008	32.680	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	240	TYR	0	-0.029	-0.012	36.285	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	241	LEU	0	-0.004	0.000	33.287	0.001	0.001	0.000	0.000	0.000	0.000
78	A	242	ALA	0	-0.019	-0.004	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	243	VAL	0	0.020	-0.005	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	244	GLY	0	0.003	0.013	37.125	0.002	0.002	0.000	0.000	0.000	0.000
81	A	245	THR	0	-0.010	-0.021	38.412	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	246	SER	0	0.030	-0.041	40.979	0.002	0.002	0.000	0.000	0.000	0.000
83	A	247	SER	0	0.020	0.021	42.521	0.001	0.001	0.000	0.000	0.000	0.000
84	A	248	ALA	0	-0.051	-0.029	43.615	0.001	0.001	0.000	0.000	0.000	0.000
85	A	249	GLU	-1	-0.760	-0.835	43.773	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	250	VAL	0	-0.002	-0.005	39.652	0.000	0.000	0.000	0.000	0.000	0.000
87	A	251	GLN	0	0.016	0.030	41.376	0.001	0.001	0.000	0.000	0.000	0.000
88	A	252	LEU	0	-0.031	-0.012	40.260	0.001	0.001	0.000	0.000	0.000	0.000
89	A	253	TRP	0	0.045	0.003	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	254	ASP	-1	-0.791	-0.880	39.757	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	255	VAL	0	0.030	0.007	35.964	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	256	GLN	0	-0.043	-0.032	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	257	GLN	0	-0.062	-0.037	40.728	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	258	GLN	0	-0.018	-0.002	41.824	0.001	0.001	0.000	0.000	0.000	0.000
95	A	259	LYS	1	0.930	0.969	43.144	0.009	0.009	0.000	0.000	0.000	0.000
96	A	260	ARG	1	0.851	0.917	43.975	0.012	0.012	0.000	0.000	0.000	0.000
97	A	261	LEU	0	-0.035	-0.024	43.449	0.000	0.000	0.000	0.000	0.000	0.000
98	A	262	ARG	1	0.762	0.863	44.955	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	263	ASN	0	0.022	-0.018	45.204	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	264	MET	0	-0.049	-0.009	41.963	0.001	0.001	0.000	0.000	0.000	0.000
101	A	265	THR	0	0.001	-0.006	45.348	0.001	0.001	0.000	0.000	0.000	0.000
102	A	266	SER	0	-0.023	-0.019	45.038	0.000	0.000	0.000	0.000	0.000	0.000
103	A	267	HIS	0	-0.042	-0.020	40.786	0.000	0.000	0.000	0.000	0.000	0.000
104	A	268	SER	0	0.006	0.003	45.642	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	269	ALA	0	-0.002	-0.009	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	270	ARG	1	0.742	0.828	36.373	0.016	0.016	0.000	0.000	0.000	0.000
107	A	271	VAL	0	0.009	0.020	37.651	0.002	0.002	0.000	0.000	0.000	0.000
108	A	272	GLY	0	0.024	0.050	35.712	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	273	SER	0	-0.044	-0.037	32.343	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	274	LEU	0	0.033	0.012	32.400	0.001	0.001	0.000	0.000	0.000	0.000
111	A	275	SER	0	-0.010	0.000	30.950	0.004	0.004	0.000	0.000	0.000	0.000
112	A	276	TRP	0	-0.003	-0.007	32.332	0.001	0.001	0.000	0.000	0.000	0.000
113	A	277	ASN	0	-0.026	-0.012	32.514	0.007	0.007	0.000	0.000	0.000	0.000
114	A	278	SER	0	0.017	0.015	34.478	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	279	TYR	0	0.016	-0.001	36.514	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	280	ILE	0	-0.011	0.002	38.264	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	281	LEU	0	0.004	0.009	35.910	0.002	0.002	0.000	0.000	0.000	0.000
118	A	282	SER	0	0.008	-0.012	35.502	0.000	0.000	0.000	0.000	0.000	0.000
119	A	283	SER	0	0.013	-0.002	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	284	GLY	0	0.038	0.033	36.563	0.001	0.001	0.000	0.000	0.000	0.000
121	A	285	SER	0	0.010	-0.001	37.585	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	286	ARG	1	0.907	0.936	38.802	0.012	0.012	0.000	0.000	0.000	0.000
123	A	287	SER	0	-0.013	-0.009	40.470	0.001	0.001	0.000	0.000	0.000	0.000
124	A	288	GLY	0	0.026	0.034	39.960	0.001	0.001	0.000	0.000	0.000	0.000
125	A	289	HIS	0	-0.003	0.013	40.727	0.005	0.005	0.000	0.000	0.000	0.000
126	A	290	ILE	0	0.008	-0.012	36.304	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	291	HIS	0	-0.006	0.019	40.018	0.000	0.000	0.000	0.000	0.000	0.000
128	A	292	HIS	0	0.034	0.028	38.148	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	293	HIS	1	0.847	0.905	40.634	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	294	ASP	-1	-0.763	-0.850	41.651	0.020	0.020	0.000	0.000	0.000	0.000
131	A	295	VAL	0	0.015	-0.009	40.806	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	296	ARG	1	0.826	0.903	43.815	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	297	VAL	0	0.012	0.021	46.377	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	298	ALA	0	0.034	0.019	49.112	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	299	GLU	-1	-0.915	-0.957	50.905	0.011	0.011	0.000	0.000	0.000	0.000
136	A	300	HIS	0	0.051	0.021	45.758	0.002	0.002	0.000	0.000	0.000	0.000
137	A	301	HIS	0	-0.034	0.004	45.852	0.000	0.000	0.000	0.000	0.000	0.000
138	A	302	VAL	0	0.022	0.000	44.267	0.001	0.001	0.000	0.000	0.000	0.000
139	A	303	ALA	0	-0.007	-0.001	43.291	0.002	0.002	0.000	0.000	0.000	0.000
140	A	304	THR	0	0.015	0.000	44.041	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	305	LEU	0	-0.021	0.010	38.446	0.002	0.002	0.000	0.000	0.000	0.000
142	A	306	SER	0	0.000	-0.031	41.607	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	307	GLY	0	0.018	-0.004	39.943	0.001	0.001	0.000	0.000	0.000	0.000
144	A	308	HIS	0	-0.077	-0.003	34.097	0.005	0.005	0.000	0.000	0.000	0.000
145	A	309	SER	0	-0.050	-0.041	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	310	GLN	0	-0.008	-0.005	38.552	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	311	GLU	-1	-0.766	-0.854	35.791	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	312	VAL	0	0.017	0.026	34.421	0.001	0.001	0.000	0.000	0.000	0.000
149	A	313	CYS	0	-0.011	0.032	30.926	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	314	GLY	0	0.014	0.019	29.522	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	315	LEU	0	-0.022	-0.013	29.848	0.002	0.002	0.000	0.000	0.000	0.000
152	A	316	ARG	1	0.872	0.930	25.828	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	317	TRP	0	0.042	0.029	29.304	0.008	0.008	0.000	0.000	0.000	0.000
154	A	318	ALA	0	-0.010	0.009	27.643	0.004	0.004	0.000	0.000	0.000	0.000
155	A	319	PRO	0	-0.016	-0.026	24.376	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	320	ASP	-1	-0.824	-0.879	27.509	0.095	0.095	0.000	0.000	0.000	0.000
157	A	321	GLY	0	0.003	0.007	30.286	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	322	ARG	1	0.852	0.905	30.950	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	323	HIS	0	0.020	0.008	29.751	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	324	LEU	0	-0.007	0.004	31.848	0.000	0.000	0.000	0.000	0.000	0.000
161	A	325	ALA	0	-0.002	0.012	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	326	SER	0	-0.007	-0.022	30.797	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	327	GLY	0	0.009	0.003	30.654	0.005	0.005	0.000	0.000	0.000	0.000
164	A	328	GLY	0	0.050	0.024	31.701	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	329	ASN	0	0.006	-0.021	33.150	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	330	ASP	-1	-0.761	-0.854	35.037	0.018	0.018	0.000	0.000	0.000	0.000
167	A	331	ASN	0	-0.067	-0.029	32.717	0.000	0.000	0.000	0.000	0.000	0.000
168	A	332	LEU	0	0.015	0.031	33.250	0.004	0.004	0.000	0.000	0.000	0.000
169	A	333	VAL	0	0.000	-0.017	28.513	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	334	ASN	0	0.010	0.006	31.849	0.003	0.003	0.000	0.000	0.000	0.000
171	A	335	VAL	0	0.004	-0.010	30.331	0.003	0.003	0.000	0.000	0.000	0.000
172	A	336	TRP	0	0.010	0.004	33.144	0.000	0.000	0.000	0.000	0.000	0.000
173	A	337	PRO	0	0.033	0.024	35.022	0.005	0.005	0.000	0.000	0.000	0.000
174	A	338	SER	0	-0.014	-0.019	36.343	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	339	ALA	0	-0.023	-0.011	37.889	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	340	PRO	0	-0.014	-0.001	41.510	0.002	0.002	0.000	0.000	0.000	0.000
177	A	341	GLY	0	0.041	0.015	43.785	0.002	0.002	0.000	0.000	0.000	0.000
178	A	342	GLU	-1	-0.943	-0.981	44.503	0.034	0.034	0.000	0.000	0.000	0.000
179	A	343	GLY	0	-0.019	0.001	46.947	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	344	GLY	0	-0.014	0.000	47.007	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	345	TRP	0	0.007	-0.016	39.996	0.003	0.003	0.000	0.000	0.000	0.000
182	A	346	VAL	0	0.006	0.007	41.560	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	347	PRO	0	-0.027	-0.016	36.611	0.002	0.002	0.000	0.000	0.000	0.000
184	A	348	LEU	0	-0.004	0.001	35.092	0.000	0.000	0.000	0.000	0.000	0.000
185	A	349	GLN	0	-0.043	-0.024	31.861	0.002	0.002	0.000	0.000	0.000	0.000
186	A	350	THR	0	0.034	0.001	34.382	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	351	PHE	0	-0.076	-0.024	28.826	0.004	0.004	0.000	0.000	0.000	0.000
188	A	352	THR	0	0.057	0.019	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	353	GLN	0	0.061	0.019	29.008	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	354	HIS	0	-0.051	0.005	24.293	0.006	0.006	0.000	0.000	0.000	0.000
191	A	355	GLN	0	-0.018	-0.013	29.228	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	356	GLY	0	-0.022	-0.036	30.394	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	357	ALA	0	-0.009	0.017	30.450	0.005	0.005	0.000	0.000	0.000	0.000
194	A	358	VAL	0	-0.002	0.001	26.985	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	359	LYS	1	0.796	0.885	27.171	0.021	0.021	0.000	0.000	0.000	0.000
196	A	360	ALA	0	-0.018	0.001	22.556	0.003	0.003	0.000	0.000	0.000	0.000
197	A	361	VAL	0	0.041	0.013	24.626	0.008	0.008	0.000	0.000	0.000	0.000
198	A	362	ALA	0	-0.004	0.006	21.338	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	363	TRP	0	0.020	0.008	22.497	0.016	0.016	0.000	0.000	0.000	0.000
200	A	364	CYS	0	-0.034	0.001	18.492	0.012	0.012	0.000	0.000	0.000	0.000
201	A	365	PRO	0	-0.006	-0.013	18.618	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	366	TRP	0	-0.014	-0.014	14.680	0.009	0.009	0.000	0.000	0.000	0.000
203	A	367	GLN	0	-0.030	-0.031	19.604	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	368	SER	0	-0.015	-0.016	23.051	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	369	ASN	0	0.043	0.020	26.475	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	370	VAL	0	-0.020	-0.001	20.646	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	371	LEU	0	-0.007	0.008	23.430	0.001	0.001	0.000	0.000	0.000	0.000
208	A	372	ALA	0	-0.002	-0.004	19.761	0.011	0.011	0.000	0.000	0.000	0.000
209	A	373	THR	0	-0.001	-0.023	21.761	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	374	GLY	0	0.020	-0.010	22.221	0.007	0.007	0.000	0.000	0.000	0.000
211	A	375	GLY	0	0.028	0.039	23.488	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	376	GLY	0	0.036	0.010	25.351	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	377	THR	0	0.000	-0.013	27.355	0.003	0.003	0.000	0.000	0.000	0.000
214	A	378	SER	0	0.035	0.022	28.385	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	379	ASP	-1	-0.747	-0.843	26.177	0.034	0.034	0.000	0.000	0.000	0.000
216	A	380	ARG	1	0.786	0.893	23.120	0.011	0.011	0.000	0.000	0.000	0.000
217	A	381	HIS	0	-0.056	-0.017	21.922	0.004	0.004	0.000	0.000	0.000	0.000
218	A	382	ILE	0	0.039	0.014	16.699	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	383	ARG	1	0.827	0.905	20.549	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	384	ILE	0	0.006	0.004	17.936	0.005	0.005	0.000	0.000	0.000	0.000
221	A	385	TRP	0	0.012	-0.009	21.697	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	386	ASN	0	0.021	0.011	24.658	0.003	0.003	0.000	0.000	0.000	0.000
223	A	387	VAL	0	0.040	0.007	26.609	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	388	CYS	0	-0.047	-0.024	29.536	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	389	SER	0	-0.026	-0.015	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	390	GLY	0	0.042	0.037	30.844	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	391	ALA	0	-0.035	-0.012	27.736	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	392	CYS	0	-0.032	-0.014	24.554	0.007	0.007	0.000	0.000	0.000	0.000
229	A	393	LEU	0	-0.050	-0.027	21.473	0.004	0.004	0.000	0.000	0.000	0.000
230	A	394	SER	0	-0.002	-0.009	17.522	0.006	0.006	0.000	0.000	0.000	0.000
231	A	395	ALA	0	0.015	-0.001	20.601	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	396	VAL	0	-0.012	0.005	16.190	0.002	0.002	0.000	0.000	0.000	0.000
233	A	397	ASP	-1	-0.774	-0.866	19.364	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	398	ALA	0	-0.004	-0.016	18.046	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	399	HIS	0	-0.068	-0.033	19.039	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	400	SER	0	-0.016	-0.027	21.172	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	401	GLN	0	-0.036	-0.026	22.687	0.007	0.007	0.000	0.000	0.000	0.000
238	A	402	VAL	0	0.000	0.004	20.277	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	403	CYS	0	-0.034	0.011	22.688	0.006	0.006	0.000	0.000	0.000	0.000
240	A	404	SER	0	0.021	-0.007	21.032	0.002	0.002	0.000	0.000	0.000	0.000
241	A	405	ILE	0	-0.013	-0.013	17.818	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	406	LEU	0	-0.030	0.009	16.990	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	407	TRP	0	0.030	-0.011	15.870	0.046	0.046	0.000	0.000	0.000	0.000
244	A	408	SER	0	0.024	0.013	12.360	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	409	PRO	0	0.004	-0.022	13.205	0.104	0.104	0.000	0.000	0.000	0.000
246	A	410	HIS	1	0.801	0.902	11.906	-0.092	-0.092	0.000	0.000	0.000	0.000
247	A	411	TYR	0	0.060	0.009	7.006	0.131	0.131	0.000	0.000	0.000	0.000
248	A	412	LYS	1	0.854	0.946	9.424	-0.229	-0.229	0.000	0.000	0.000	0.000
249	A	413	GLU	-1	-0.765	-0.857	6.541	2.044	2.044	0.000	0.000	0.000	0.000
250	A	414	LEU	0	0.000	-0.001	11.262	-0.091	-0.091	0.000	0.000	0.000	0.000
251	A	415	ILE	0	-0.009	0.000	12.022	0.026	0.026	0.000	0.000	0.000	0.000
252	A	416	SER	0	0.001	-0.010	14.020	0.014	0.014	0.000	0.000	0.000	0.000
253	A	417	GLY	0	0.047	0.027	16.217	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	418	HIS	0	0.031	0.028	17.190	0.022	0.022	0.000	0.000	0.000	0.000
255	A	419	GLY	0	0.059	0.021	20.939	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	420	PHE	0	0.051	0.043	22.800	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	421	ALA	0	-0.016	0.001	23.448	0.009	0.009	0.000	0.000	0.000	0.000
258	A	422	GLN	0	0.000	-0.030	18.279	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	423	ASN	0	-0.058	-0.020	20.010	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	424	GLN	0	-0.024	-0.009	15.294	0.015	0.015	0.000	0.000	0.000	0.000
261	A	425	LEU	0	0.024	0.008	14.380	0.041	0.041	0.000	0.000	0.000	0.000
262	A	426	VAL	0	-0.041	-0.023	12.048	-0.071	-0.071	0.000	0.000	0.000	0.000
263	A	427	ILE	0	0.014	0.014	8.010	0.055	0.055	0.000	0.000	0.000	0.000
264	A	428	TRP	0	0.015	-0.018	9.465	-0.060	-0.060	0.000	0.000	0.000	0.000
265	A	429	LYS	1	0.871	0.937	7.380	-1.066	-1.066	0.000	0.000	0.000	0.000
266	A	430	TYR	0	0.024	0.031	9.403	-0.119	-0.119	0.000	0.000	0.000	0.000
267	A	431	PRO	0	-0.035	-0.041	11.924	0.114	0.114	0.000	0.000	0.000	0.000
268	A	432	THR	0	0.011	-0.021	10.280	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	433	MET	0	-0.010	0.014	12.531	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	434	ALA	0	0.020	0.018	8.402	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	435	LYS	1	0.882	0.933	8.746	0.243	0.243	0.000	0.000	0.000	0.000
272	A	436	VAL	0	-0.027	-0.004	3.820	-0.363	-0.163	0.003	-0.042	-0.161	0.000
273	A	437	ALA	0	0.019	0.005	5.012	-0.848	-0.792	-0.001	-0.001	-0.054	0.000
274	A	438	GLU	-1	-0.823	-0.895	7.543	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	439	LEU	0	-0.027	0.007	9.718	-0.095	-0.095	0.000	0.000	0.000	0.000
276	A	440	LYS	1	0.901	0.938	13.031	0.406	0.406	0.000	0.000	0.000	0.000
277	A	441	GLY	0	0.074	0.024	16.413	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	442	HIS	0	-0.019	0.011	19.690	0.011	0.011	0.000	0.000	0.000	0.000
279	A	443	THR	0	0.025	0.011	22.072	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	444	SER	0	-0.039	-0.033	25.103	0.014	0.014	0.000	0.000	0.000	0.000
281	A	445	ARG	1	0.838	0.936	24.259	0.044	0.044	0.000	0.000	0.000	0.000
282	A	446	VAL	0	0.012	0.015	19.853	0.002	0.002	0.000	0.000	0.000	0.000
283	A	447	LEU	0	-0.010	-0.006	23.325	0.010	0.010	0.000	0.000	0.000	0.000
284	A	448	SER	0	-0.047	-0.039	24.218	0.016	0.016	0.000	0.000	0.000	0.000
285	A	449	LEU	0	0.006	0.003	17.159	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	450	THR	0	-0.007	0.012	21.102	0.016	0.016	0.000	0.000	0.000	0.000
287	A	451	MET	0	-0.037	-0.018	15.477	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	452	SER	0	0.039	0.003	18.942	0.001	0.001	0.000	0.000	0.000	0.000
289	A	453	PRO	0	0.013	0.003	20.403	0.019	0.019	0.000	0.000	0.000	0.000
290	A	454	ASP	-1	-0.772	-0.845	18.668	-0.057	-0.057	0.000	0.000	0.000	0.000
291	A	455	GLY	0	-0.040	-0.031	17.386	0.022	0.022	0.000	0.000	0.000	0.000
292	A	456	ALA	0	-0.070	-0.048	14.152	0.042	0.042	0.000	0.000	0.000	0.000
293	A	457	THR	0	-0.005	-0.006	13.994	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	458	VAL	0	0.010	0.012	14.485	0.034	0.034	0.000	0.000	0.000	0.000
295	A	459	ALA	0	0.020	0.021	17.020	-0.037	-0.037	0.000	0.000	0.000	0.000
296	A	460	SER	0	-0.031	-0.032	19.103	0.016	0.016	0.000	0.000	0.000	0.000
297	A	461	ALA	0	0.047	0.028	20.866	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	462	ALA	0	-0.004	-0.013	23.581	0.008	0.008	0.000	0.000	0.000	0.000
299	A	463	ALA	0	-0.013	-0.012	25.666	0.002	0.002	0.000	0.000	0.000	0.000
300	A	464	ASP	-1	-0.788	-0.852	24.738	-0.132	-0.132	0.000	0.000	0.000	0.000
301	A	465	GLU	-1	-0.828	-0.906	28.194	-0.078	-0.078	0.000	0.000	0.000	0.000
302	A	466	THR	0	-0.023	-0.017	24.792	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	467	LEU	0	0.026	0.000	24.215	0.008	0.008	0.000	0.000	0.000	0.000
304	A	468	ARG	1	0.789	0.890	19.773	0.167	0.167	0.000	0.000	0.000	0.000
305	A	469	LEU	0	0.028	0.022	19.049	0.015	0.015	0.000	0.000	0.000	0.000
306	A	470	TRP	0	0.017	-0.015	13.758	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	471	ARG	1	0.814	0.907	13.883	0.255	0.255	0.000	0.000	0.000	0.000
308	A	472	CYS	0	0.000	-0.001	9.596	-0.072	-0.072	0.000	0.000	0.000	0.000
309	A	473	PHE	0	-0.017	-0.012	8.758	0.109	0.109	0.000	0.000	0.000	0.000
310	A	474	GLU	-1	-0.774	-0.862	10.828	-0.250	-0.250	0.000	0.000	0.000	0.000
311	A	475	LEU	0	-0.058	-0.013	10.438	0.037	0.037	0.000	0.000	0.000	0.000
312	A	476	ASP	-1	-0.882	-0.946	10.943	-0.441	-0.441	0.000	0.000	0.000	0.000
313	A	477	PRO	0	-0.050	-0.007	8.249	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	478	ALA	0	-0.010	0.003	11.306	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:165:CYS)