FMO DATABASE

FMODB ID: GY6L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4735868.083146
FMO2-HF: Nuclear repulsion	4614580.724386
FMO2-HF: Total energy	-121287.35876
FMO2-MP2: Total energy	-121640.619971

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.
-1.881	0.012	-0.014	-0.929	-0.95	0

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 : -0.021 / q_NPA : -0.025

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].
3	A	167	TYR	0	0.029	0.004	3.549	-1.789	-0.050	-0.014	-0.904	-0.821
4	A	168	ILE	0	-0.034	-0.013	5.069	0.625	0.625	0.000	0.000	0.000
5	A	169	PRO	0	0.025	0.023	7.504	-0.118	-0.118	0.000	0.000	0.000
6	A	170	SER	0	-0.005	-0.012	10.949	0.066	0.066	0.000	0.000	0.000
7	A	171	LEU	0	-0.022	-0.008	12.174	0.066	0.066	0.000	0.000	0.000
8	A	172	PRO	0	-0.039	-0.014	15.200	-0.013	-0.013	0.000	0.000	0.000
9	A	173	ASP	-1	-0.906	-0.951	17.274	-0.214	-0.214	0.000	0.000	0.000
10	A	174	ARG	1	0.912	0.946	18.640	0.133	0.133	0.000	0.000	0.000
11	A	175	ILE	0	-0.025	-0.025	21.729	0.000	0.000	0.000	0.000	0.000
12	A	176	LEU	0	-0.023	0.006	24.174	0.002	0.002	0.000	0.000	0.000
13	A	177	ASP	-1	-0.883	-0.943	27.300	-0.081	-0.081	0.000	0.000	0.000
14	A	178	ALA	0	-0.069	-0.044	29.131	0.005	0.005	0.000	0.000	0.000
15	A	179	PRO	0	0.017	0.009	31.078	0.002	0.002	0.000	0.000	0.000
16	A	180	GLU	-1	-0.889	-0.962	34.356	-0.032	-0.032	0.000	0.000	0.000
17	A	181	ILE	0	-0.069	-0.020	29.257	0.005	0.005	0.000	0.000	0.000
18	A	182	ARG	1	0.937	0.968	33.482	0.017	0.017	0.000	0.000	0.000
19	A	183	ASN	0	0.056	0.033	31.458	0.003	0.003	0.000	0.000	0.000
20	A	184	ASP	-1	-0.806	-0.895	32.964	-0.007	-0.007	0.000	0.000	0.000
21	A	185	TYR	0	-0.002	-0.017	26.762	-0.001	-0.001	0.000	0.000	0.000
22	A	186	TYR	0	-0.055	-0.046	30.474	0.002	0.002	0.000	0.000	0.000
23	A	187	LEU	0	0.000	0.033	32.597	0.004	0.004	0.000	0.000	0.000
24	A	188	ASN	0	-0.097	-0.067	29.103	0.003	0.003	0.000	0.000	0.000
25	A	189	LEU	0	0.032	0.012	30.072	0.002	0.002	0.000	0.000	0.000
26	A	190	VAL	0	0.003	0.007	25.790	-0.004	-0.004	0.000	0.000	0.000
27	A	191	ASP	-1	-0.810	-0.908	27.207	0.022	0.022	0.000	0.000	0.000
28	A	192	TRP	0	-0.016	-0.005	21.036	-0.010	-0.010	0.000	0.000	0.000
29	A	193	SER	0	0.023	0.022	26.683	0.008	0.008	0.000	0.000	0.000
30	A	194	SER	0	-0.001	-0.043	27.370	-0.004	-0.004	0.000	0.000	0.000
31	A	195	GLY	0	0.017	0.008	28.434	-0.001	-0.001	0.000	0.000	0.000
32	A	196	ASN	0	-0.047	-0.027	25.256	-0.003	-0.003	0.000	0.000	0.000
33	A	197	VAL	0	0.002	0.009	27.723	-0.008	-0.008	0.000	0.000	0.000
34	A	198	LEU	0	-0.020	-0.003	24.645	0.006	0.006	0.000	0.000	0.000
35	A	199	ALA	0	0.008	0.011	28.831	-0.003	-0.003	0.000	0.000	0.000
36	A	200	VAL	0	0.013	-0.016	29.021	0.002	0.002	0.000	0.000	0.000
37	A	201	ALA	0	-0.021	-0.005	31.683	0.000	0.000	0.000	0.000	0.000
38	A	202	LEU	0	-0.041	-0.022	32.142	-0.001	-0.001	0.000	0.000	0.000
39	A	203	ASP	-1	-0.807	-0.904	35.664	-0.020	-0.020	0.000	0.000	0.000
40	A	204	ASN	0	0.037	0.033	38.577	0.001	0.001	0.000	0.000	0.000
41	A	205	SER	0	0.037	0.000	39.359	0.002	0.002	0.000	0.000	0.000
42	A	206	VAL	0	-0.037	-0.011	35.203	0.000	0.000	0.000	0.000	0.000
43	A	207	TYR	0	0.003	-0.013	34.264	-0.001	-0.001	0.000	0.000	0.000
44	A	208	LEU	0	-0.041	-0.022	33.205	0.002	0.002	0.000	0.000	0.000
45	A	209	TRP	0	0.058	0.030	24.970	-0.005	-0.005	0.000	0.000	0.000
46	A	210	SER	0	0.010	0.002	29.945	0.003	0.003	0.000	0.000	0.000
47	A	211	ALA	0	0.002	-0.009	25.108	-0.006	-0.006	0.000	0.000	0.000
48	A	212	SER	0	-0.069	-0.037	26.644	-0.009	-0.009	0.000	0.000	0.000
49	A	213	SER	0	-0.036	-0.058	28.775	-0.006	-0.006	0.000	0.000	0.000
50	A	214	GLY	0	-0.016	0.012	30.469	-0.003	-0.003	0.000	0.000	0.000
51	A	215	ASP	-1	-0.865	-0.888	31.306	-0.046	-0.046	0.000	0.000	0.000
52	A	216	ILE	0	-0.011	-0.025	33.410	0.001	0.001	0.000	0.000	0.000
53	A	217	LEU	0	-0.020	-0.004	35.468	0.001	0.001	0.000	0.000	0.000
54	A	218	GLN	0	0.057	0.048	37.341	0.000	0.000	0.000	0.000	0.000
55	A	219	LEU	0	-0.066	-0.018	38.040	0.002	0.002	0.000	0.000	0.000
56	A	220	LEU	0	-0.011	-0.012	40.352	0.002	0.002	0.000	0.000	0.000
57	A	221	GLN	0	0.009	-0.017	41.493	-0.002	-0.002	0.000	0.000	0.000
58	A	222	MET	0	-0.094	-0.029	43.115	0.001	0.001	0.000	0.000	0.000
59	A	223	GLU	-1	-0.921	-0.955	45.639	-0.011	-0.011	0.000	0.000	0.000
60	A	224	GLN	0	-0.041	-0.026	49.289	-0.001	-0.001	0.000	0.000	0.000
61	A	225	PRO	0	0.046	0.021	48.007	-0.001	-0.001	0.000	0.000	0.000
62	A	226	GLY	0	-0.022	-0.008	46.216	0.001	0.001	0.000	0.000	0.000
63	A	227	GLU	-1	-0.880	-0.912	45.092	-0.007	-0.007	0.000	0.000	0.000
64	A	228	TYR	0	-0.031	-0.025	38.833	-0.001	-0.001	0.000	0.000	0.000
65	A	229	ILE	0	0.016	0.012	36.518	0.003	0.003	0.000	0.000	0.000
66	A	230	SER	0	-0.063	-0.063	36.745	-0.002	-0.002	0.000	0.000	0.000
67	A	231	SER	0	-0.037	-0.046	34.030	0.002	0.002	0.000	0.000	0.000
68	A	232	VAL	0	-0.006	0.008	31.427	-0.001	-0.001	0.000	0.000	0.000
69	A	233	ALA	0	-0.011	-0.005	31.744	0.003	0.003	0.000	0.000	0.000
70	A	234	TRP	0	0.010	0.006	29.923	-0.001	-0.001	0.000	0.000	0.000
71	A	235	ILE	0	-0.048	0.004	32.416	0.005	0.005	0.000	0.000	0.000
72	A	236	LYS	1	0.970	0.976	29.910	-0.051	-0.051	0.000	0.000	0.000
73	A	237	GLU	-1	-0.883	-0.941	31.440	0.020	0.020	0.000	0.000	0.000
74	A	238	GLY	0	-0.035	-0.006	32.672	-0.004	-0.004	0.000	0.000	0.000
75	A	239	ASN	0	0.019	0.007	33.453	-0.002	-0.002	0.000	0.000	0.000
76	A	240	TYR	0	-0.026	-0.017	36.823	-0.002	-0.002	0.000	0.000	0.000
77	A	241	LEU	0	-0.001	0.005	33.778	0.002	0.002	0.000	0.000	0.000
78	A	242	ALA	0	-0.021	-0.013	36.196	-0.001	-0.001	0.000	0.000	0.000
79	A	243	VAL	0	0.031	0.002	36.371	-0.001	-0.001	0.000	0.000	0.000
80	A	244	GLY	0	-0.006	0.013	37.688	0.001	0.001	0.000	0.000	0.000
81	A	245	THR	0	-0.006	-0.013	39.137	-0.002	-0.002	0.000	0.000	0.000
82	A	246	SER	0	0.016	-0.040	41.571	0.002	0.002	0.000	0.000	0.000
83	A	247	SER	0	0.015	0.014	42.851	0.001	0.001	0.000	0.000	0.000
84	A	248	ALA	0	-0.081	-0.034	44.077	0.001	0.001	0.000	0.000	0.000
85	A	249	GLU	-1	-0.789	-0.862	44.413	-0.002	-0.002	0.000	0.000	0.000
86	A	250	VAL	0	-0.015	-0.018	40.105	0.000	0.000	0.000	0.000	0.000
87	A	251	GLN	0	0.001	0.009	41.839	0.000	0.000	0.000	0.000	0.000
88	A	252	LEU	0	-0.036	-0.012	40.955	0.001	0.001	0.000	0.000	0.000
89	A	253	TRP	0	0.034	0.002	40.112	-0.001	-0.001	0.000	0.000	0.000
90	A	254	ASP	-1	-0.793	-0.884	40.345	-0.003	-0.003	0.000	0.000	0.000
91	A	255	VAL	0	0.031	0.006	36.688	-0.002	-0.002	0.000	0.000	0.000
92	A	256	GLN	0	-0.061	-0.032	39.627	-0.002	-0.002	0.000	0.000	0.000
93	A	257	GLN	0	-0.049	-0.036	41.250	-0.002	-0.002	0.000	0.000	0.000
94	A	258	GLN	0	-0.002	0.006	42.375	0.000	0.000	0.000	0.000	0.000
95	A	259	LYS	1	0.913	0.960	43.763	0.004	0.004	0.000	0.000	0.000
96	A	260	ARG	1	0.879	0.952	44.608	0.005	0.005	0.000	0.000	0.000
97	A	261	LEU	0	-0.041	-0.028	44.038	0.000	0.000	0.000	0.000	0.000
98	A	262	ARG	1	0.784	0.871	45.743	-0.008	-0.008	0.000	0.000	0.000
99	A	263	ASN	0	0.001	-0.023	45.837	-0.001	-0.001	0.000	0.000	0.000
100	A	264	MET	0	-0.050	-0.011	42.658	0.001	0.001	0.000	0.000	0.000
101	A	265	THR	0	0.031	0.007	46.114	0.000	0.000	0.000	0.000	0.000
102	A	266	SER	0	-0.011	-0.022	45.923	0.000	0.000	0.000	0.000	0.000
103	A	267	HIS	0	-0.068	-0.023	41.394	0.000	0.000	0.000	0.000	0.000
104	A	268	SER	0	0.024	0.017	46.330	-0.001	-0.001	0.000	0.000	0.000
105	A	269	ALA	0	-0.013	-0.010	44.191	-0.001	-0.001	0.000	0.000	0.000
106	A	270	ARG	1	0.750	0.830	36.847	0.003	0.003	0.000	0.000	0.000
107	A	271	VAL	0	0.019	0.014	38.281	0.002	0.002	0.000	0.000	0.000
108	A	272	GLY	0	0.027	0.052	36.111	-0.002	-0.002	0.000	0.000	0.000
109	A	273	SER	0	-0.043	-0.032	33.125	0.001	0.001	0.000	0.000	0.000
110	A	274	LEU	0	0.039	0.022	33.135	0.000	0.000	0.000	0.000	0.000
111	A	275	SER	0	0.007	0.006	31.612	0.004	0.004	0.000	0.000	0.000
112	A	276	TRP	0	0.005	-0.007	32.807	0.000	0.000	0.000	0.000	0.000
113	A	277	ASN	0	-0.040	-0.015	33.069	0.005	0.005	0.000	0.000	0.000
114	A	278	SER	0	0.004	0.001	34.811	-0.003	-0.003	0.000	0.000	0.000
115	A	279	TYR	0	0.028	0.011	36.766	-0.002	-0.002	0.000	0.000	0.000
116	A	280	ILE	0	-0.008	-0.001	38.795	-0.003	-0.003	0.000	0.000	0.000
117	A	281	LEU	0	-0.014	0.006	36.651	0.002	0.002	0.000	0.000	0.000
118	A	282	SER	0	0.001	-0.015	36.223	0.000	0.000	0.000	0.000	0.000
119	A	283	SER	0	-0.002	0.003	36.701	-0.001	-0.001	0.000	0.000	0.000
120	A	284	GLY	0	0.053	0.013	37.099	0.001	0.001	0.000	0.000	0.000
121	A	285	SER	0	0.025	0.012	38.044	-0.003	-0.003	0.000	0.000	0.000
122	A	286	ARG	1	0.948	0.967	39.806	0.003	0.003	0.000	0.000	0.000
123	A	287	SER	0	-0.021	-0.014	40.816	0.001	0.001	0.000	0.000	0.000
124	A	288	GLY	0	0.029	0.024	40.206	0.001	0.001	0.000	0.000	0.000
125	A	289	HIS	0	-0.014	0.011	40.963	0.004	0.004	0.000	0.000	0.000
126	A	290	ILE	0	0.027	0.001	36.786	-0.001	-0.001	0.000	0.000	0.000
127	A	291	HIS	0	-0.013	0.031	40.560	0.000	0.000	0.000	0.000	0.000
128	A	292	HIS	0	0.053	0.044	38.482	-0.001	-0.001	0.000	0.000	0.000
129	A	293	HIS	1	0.838	0.896	41.211	-0.016	-0.016	0.000	0.000	0.000
130	A	294	ASP	-1	-0.747	-0.844	42.367	0.022	0.022	0.000	0.000	0.000
131	A	295	VAL	0	0.013	-0.010	41.598	-0.002	-0.002	0.000	0.000	0.000
132	A	296	ARG	1	0.823	0.900	44.032	-0.023	-0.023	0.000	0.000	0.000
133	A	297	VAL	0	0.001	0.011	46.853	-0.001	-0.001	0.000	0.000	0.000
134	A	298	ALA	0	0.016	0.011	49.695	0.000	0.000	0.000	0.000	0.000
135	A	299	GLU	-1	-0.915	-0.956	51.624	0.012	0.012	0.000	0.000	0.000
136	A	300	HIS	0	0.051	0.029	46.360	0.002	0.002	0.000	0.000	0.000
137	A	301	HIS	0	-0.057	-0.022	46.260	0.000	0.000	0.000	0.000	0.000
138	A	302	VAL	0	0.067	0.032	44.962	0.000	0.000	0.000	0.000	0.000
139	A	303	ALA	0	-0.013	-0.004	43.795	0.001	0.001	0.000	0.000	0.000
140	A	304	THR	0	-0.004	-0.011	44.569	-0.001	-0.001	0.000	0.000	0.000
141	A	305	LEU	0	-0.023	0.003	38.957	0.001	0.001	0.000	0.000	0.000
142	A	306	SER	0	-0.008	-0.035	41.906	-0.001	-0.001	0.000	0.000	0.000
143	A	307	GLY	0	0.026	0.006	40.112	0.001	0.001	0.000	0.000	0.000
144	A	308	HIS	0	-0.075	-0.005	34.621	0.004	0.004	0.000	0.000	0.000
145	A	309	SER	0	-0.026	-0.019	39.923	-0.002	-0.002	0.000	0.000	0.000
146	A	310	GLN	0	0.006	-0.005	38.882	-0.003	-0.003	0.000	0.000	0.000
147	A	311	GLU	-1	-0.787	-0.866	36.229	0.006	0.006	0.000	0.000	0.000
148	A	312	VAL	0	0.015	0.025	34.924	0.002	0.002	0.000	0.000	0.000
149	A	313	CYS	0	-0.029	0.011	31.405	-0.002	-0.002	0.000	0.000	0.000
150	A	314	GLY	0	0.025	0.021	30.009	-0.001	-0.001	0.000	0.000	0.000
151	A	315	LEU	0	-0.032	-0.005	30.449	0.002	0.002	0.000	0.000	0.000
152	A	316	ARG	1	0.898	0.939	26.310	-0.046	-0.046	0.000	0.000	0.000
153	A	317	TRP	0	0.038	0.026	29.976	0.006	0.006	0.000	0.000	0.000
154	A	318	ALA	0	-0.004	0.010	28.022	0.004	0.004	0.000	0.000	0.000
155	A	319	PRO	0	0.007	-0.007	24.811	-0.005	-0.005	0.000	0.000	0.000
156	A	320	ASP	-1	-0.835	-0.899	28.043	0.085	0.085	0.000	0.000	0.000
157	A	321	GLY	0	-0.001	0.003	30.297	-0.004	-0.004	0.000	0.000	0.000
158	A	322	ARG	1	0.858	0.910	31.033	-0.088	-0.088	0.000	0.000	0.000
159	A	323	HIS	0	0.026	0.017	30.660	-0.005	-0.005	0.000	0.000	0.000
160	A	324	LEU	0	-0.026	0.003	32.082	0.001	0.001	0.000	0.000	0.000
161	A	325	ALA	0	-0.002	0.002	29.244	0.000	0.000	0.000	0.000	0.000
162	A	326	SER	0	-0.004	-0.028	31.312	-0.003	-0.003	0.000	0.000	0.000
163	A	327	GLY	0	0.004	0.009	30.753	0.004	0.004	0.000	0.000	0.000
164	A	328	GLY	0	0.053	0.024	31.767	-0.004	-0.004	0.000	0.000	0.000
165	A	329	ASN	0	-0.014	-0.042	33.507	0.000	0.000	0.000	0.000	0.000
166	A	330	ASP	-1	-0.753	-0.861	35.420	0.024	0.024	0.000	0.000	0.000
167	A	331	ASN	0	-0.077	-0.027	32.952	0.000	0.000	0.000	0.000	0.000
168	A	332	LEU	0	0.019	0.033	33.661	0.004	0.004	0.000	0.000	0.000
169	A	333	VAL	0	-0.009	-0.017	28.808	-0.001	-0.001	0.000	0.000	0.000
170	A	334	ASN	0	0.006	0.007	32.148	0.003	0.003	0.000	0.000	0.000
171	A	335	VAL	0	0.003	-0.008	30.779	0.003	0.003	0.000	0.000	0.000
172	A	336	TRP	0	-0.009	-0.017	33.555	-0.002	-0.002	0.000	0.000	0.000
173	A	337	PRO	0	0.053	0.030	35.458	0.004	0.004	0.000	0.000	0.000
174	A	338	SER	0	-0.010	-0.022	36.794	-0.003	-0.003	0.000	0.000	0.000
175	A	339	ALA	0	-0.014	-0.007	38.470	-0.003	-0.003	0.000	0.000	0.000
176	A	340	PRO	0	-0.009	0.004	42.130	0.002	0.002	0.000	0.000	0.000
177	A	341	GLY	0	0.044	0.014	44.369	0.000	0.000	0.000	0.000	0.000
178	A	342	GLU	-1	-0.959	-0.980	45.079	0.032	0.032	0.000	0.000	0.000
179	A	343	GLY	0	0.009	0.013	47.192	-0.001	-0.001	0.000	0.000	0.000
180	A	344	GLY	0	-0.027	-0.005	47.692	-0.001	-0.001	0.000	0.000	0.000
181	A	345	TRP	0	-0.012	-0.035	40.443	0.002	0.002	0.000	0.000	0.000
182	A	346	VAL	0	0.006	0.009	42.191	-0.002	-0.002	0.000	0.000	0.000
183	A	347	PRO	0	-0.025	-0.012	37.294	0.002	0.002	0.000	0.000	0.000
184	A	348	LEU	0	-0.022	-0.006	35.780	0.000	0.000	0.000	0.000	0.000
185	A	349	GLN	0	-0.042	-0.018	32.462	0.000	0.000	0.000	0.000	0.000
186	A	350	THR	0	0.032	-0.003	34.817	-0.002	-0.002	0.000	0.000	0.000
187	A	351	PHE	0	-0.064	-0.020	29.241	0.002	0.002	0.000	0.000	0.000
188	A	352	THR	0	0.066	0.021	32.717	-0.002	-0.002	0.000	0.000	0.000
189	A	353	GLN	0	0.028	0.003	29.278	-0.004	-0.004	0.000	0.000	0.000
190	A	354	HIS	0	-0.062	-0.013	24.708	0.006	0.006	0.000	0.000	0.000
191	A	355	GLN	0	-0.027	-0.026	29.805	-0.005	-0.005	0.000	0.000	0.000
192	A	356	GLY	0	0.000	-0.017	30.879	-0.005	-0.005	0.000	0.000	0.000
193	A	357	ALA	0	-0.005	0.015	31.170	0.004	0.004	0.000	0.000	0.000
194	A	358	VAL	0	0.016	0.011	27.270	0.000	0.000	0.000	0.000	0.000
195	A	359	LYS	1	0.774	0.887	27.219	0.000	0.000	0.000	0.000	0.000
196	A	360	ALA	0	-0.027	0.010	23.034	0.002	0.002	0.000	0.000	0.000
197	A	361	VAL	0	0.039	0.006	25.124	0.006	0.006	0.000	0.000	0.000
198	A	362	ALA	0	0.001	0.004	21.552	-0.005	-0.005	0.000	0.000	0.000
199	A	363	TRP	0	0.047	0.028	22.860	0.013	0.013	0.000	0.000	0.000
200	A	364	CYS	0	-0.047	-0.008	18.701	0.011	0.011	0.000	0.000	0.000
201	A	365	PRO	0	0.002	-0.007	19.221	-0.007	-0.007	0.000	0.000	0.000
202	A	366	TRP	0	0.007	-0.005	15.152	0.003	0.003	0.000	0.000	0.000
203	A	367	GLN	0	-0.021	-0.025	19.711	-0.007	-0.007	0.000	0.000	0.000
204	A	368	SER	0	-0.019	-0.018	22.936	-0.004	-0.004	0.000	0.000	0.000
205	A	369	ASN	0	0.026	0.006	26.409	-0.011	-0.011	0.000	0.000	0.000
206	A	370	VAL	0	-0.015	0.008	20.712	-0.003	-0.003	0.000	0.000	0.000
207	A	371	LEU	0	-0.005	0.011	23.736	0.000	0.000	0.000	0.000	0.000
208	A	372	ALA	0	-0.011	-0.005	20.141	0.006	0.006	0.000	0.000	0.000
209	A	373	THR	0	-0.002	-0.020	22.153	-0.008	-0.008	0.000	0.000	0.000
210	A	374	GLY	0	0.011	-0.009	22.878	0.007	0.007	0.000	0.000	0.000
211	A	375	GLY	0	0.034	0.032	23.890	-0.005	-0.005	0.000	0.000	0.000
212	A	376	GLY	0	0.028	0.008	25.535	-0.005	-0.005	0.000	0.000	0.000
213	A	377	THR	0	0.013	-0.011	27.428	0.002	0.002	0.000	0.000	0.000
214	A	378	SER	0	0.010	0.002	28.758	-0.003	-0.003	0.000	0.000	0.000
215	A	379	ASP	-1	-0.792	-0.873	26.451	0.042	0.042	0.000	0.000	0.000
216	A	380	ARG	1	0.874	0.960	23.697	-0.003	-0.003	0.000	0.000	0.000
217	A	381	HIS	0	-0.009	0.010	22.154	0.006	0.006	0.000	0.000	0.000
218	A	382	ILE	0	0.008	0.006	17.209	-0.001	-0.001	0.000	0.000	0.000
219	A	383	ARG	1	0.888	0.949	20.902	-0.060	-0.060	0.000	0.000	0.000
220	A	384	ILE	0	-0.003	0.002	18.225	0.005	0.005	0.000	0.000	0.000
221	A	385	TRP	0	0.027	-0.002	21.942	-0.002	-0.002	0.000	0.000	0.000
222	A	386	ASN	0	0.000	-0.005	24.826	0.004	0.004	0.000	0.000	0.000
223	A	387	VAL	0	0.032	0.001	26.801	-0.007	-0.007	0.000	0.000	0.000
224	A	388	CYS	0	-0.021	0.002	29.705	-0.007	-0.007	0.000	0.000	0.000
225	A	389	SER	0	-0.027	-0.025	29.668	-0.005	-0.005	0.000	0.000	0.000
226	A	390	GLY	0	0.064	0.043	30.944	-0.005	-0.005	0.000	0.000	0.000
227	A	391	ALA	0	-0.037	-0.006	28.089	-0.002	-0.002	0.000	0.000	0.000
228	A	392	CYS	0	-0.032	-0.017	25.382	0.005	0.005	0.000	0.000	0.000
229	A	393	LEU	0	-0.052	-0.030	21.805	0.003	0.003	0.000	0.000	0.000
230	A	394	SER	0	0.001	-0.012	17.899	0.004	0.004	0.000	0.000	0.000
231	A	395	ALA	0	0.021	0.002	20.898	-0.009	-0.009	0.000	0.000	0.000
232	A	396	VAL	0	-0.029	0.000	16.284	0.002	0.002	0.000	0.000	0.000
233	A	397	ASP	-1	-0.834	-0.914	19.398	0.011	0.011	0.000	0.000	0.000
234	A	398	ALA	0	-0.022	-0.030	18.279	-0.005	-0.005	0.000	0.000	0.000
235	A	399	HIS	0	-0.065	-0.030	19.133	-0.025	-0.025	0.000	0.000	0.000
236	A	400	SER	0	0.003	-0.025	21.425	-0.008	-0.008	0.000	0.000	0.000
237	A	401	GLN	0	-0.072	-0.036	23.061	0.007	0.007	0.000	0.000	0.000
238	A	402	VAL	0	0.015	0.012	20.349	-0.006	-0.006	0.000	0.000	0.000
239	A	403	CYS	0	-0.082	-0.016	22.821	0.007	0.007	0.000	0.000	0.000
240	A	404	SER	0	0.001	-0.028	22.068	0.002	0.002	0.000	0.000	0.000
241	A	405	ILE	0	0.023	0.003	18.129	0.000	0.000	0.000	0.000	0.000
242	A	406	LEU	0	-0.028	0.015	17.459	-0.005	-0.005	0.000	0.000	0.000
243	A	407	TRP	0	0.029	-0.007	16.318	0.044	0.044	0.000	0.000	0.000
244	A	408	SER	0	0.034	0.016	13.030	-0.025	-0.025	0.000	0.000	0.000
245	A	409	PRO	0	-0.005	-0.020	13.841	0.080	0.080	0.000	0.000	0.000
246	A	410	HIS	1	0.802	0.902	12.049	-0.121	-0.121	0.000	0.000	0.000
247	A	411	TYR	0	0.060	0.008	7.158	0.103	0.103	0.000	0.000	0.000
248	A	412	LYS	1	0.863	0.952	9.553	-0.226	-0.226	0.000	0.000	0.000
249	A	413	GLU	-1	-0.734	-0.843	6.933	1.758	1.758	0.000	0.000	0.000
250	A	414	LEU	0	-0.006	-0.002	11.630	-0.083	-0.083	0.000	0.000	0.000
251	A	415	ILE	0	-0.003	0.008	12.699	0.033	0.033	0.000	0.000	0.000
252	A	416	SER	0	-0.008	-0.015	14.447	0.001	0.001	0.000	0.000	0.000
253	A	417	GLY	0	0.047	0.034	16.645	-0.021	-0.021	0.000	0.000	0.000
254	A	418	HIS	0	0.030	0.022	17.261	0.021	0.021	0.000	0.000	0.000
255	A	419	GLY	0	0.047	0.020	21.023	-0.008	-0.008	0.000	0.000	0.000
256	A	420	PHE	0	0.022	0.036	22.760	-0.010	-0.010	0.000	0.000	0.000
257	A	421	ALA	0	0.004	0.002	23.362	0.008	0.008	0.000	0.000	0.000
258	A	422	GLN	0	0.012	-0.029	17.814	-0.024	-0.024	0.000	0.000	0.000
259	A	423	ASN	0	-0.033	0.001	20.032	-0.004	-0.004	0.000	0.000	0.000
260	A	424	GLN	0	0.001	-0.003	15.355	0.007	0.007	0.000	0.000	0.000
261	A	425	LEU	0	0.010	0.004	14.824	0.032	0.032	0.000	0.000	0.000
262	A	426	VAL	0	-0.023	0.002	12.017	-0.056	-0.056	0.000	0.000	0.000
263	A	427	ILE	0	0.005	0.005	8.535	0.038	0.038	0.000	0.000	0.000
264	A	428	TRP	0	0.011	-0.019	9.429	-0.031	-0.031	0.000	0.000	0.000
265	A	429	LYS	1	0.875	0.938	7.519	-0.857	-0.857	0.000	0.000	0.000
266	A	430	TYR	0	0.006	0.022	9.570	-0.124	-0.124	0.000	0.000	0.000
267	A	431	PRO	0	-0.024	-0.038	12.566	0.076	0.076	0.000	0.000	0.000
268	A	432	THR	0	0.000	-0.028	10.268	-0.033	-0.033	0.000	0.000	0.000
269	A	433	MET	0	-0.013	0.010	12.611	-0.031	-0.031	0.000	0.000	0.000
270	A	434	ALA	0	0.007	0.017	8.473	-0.055	-0.055	0.000	0.000	0.000
271	A	435	LYS	1	0.886	0.934	9.124	0.181	0.181	0.000	0.000	0.000
272	A	436	VAL	0	-0.038	-0.017	4.035	-0.271	-0.117	0.000	-0.025	-0.129
273	A	437	ALA	0	0.012	0.002	5.301	-0.547	-0.547	0.000	0.000	0.000
274	A	438	GLU	-1	-0.808	-0.885	7.882	-0.014	-0.014	0.000	0.000	0.000
275	A	439	LEU	0	-0.019	-0.006	10.086	-0.070	-0.070	0.000	0.000	0.000
276	A	440	LYS	1	0.888	0.935	13.297	0.298	0.298	0.000	0.000	0.000
277	A	441	GLY	0	0.067	0.020	16.483	-0.024	-0.024	0.000	0.000	0.000
278	A	442	HIS	0	-0.057	-0.004	19.460	0.009	0.009	0.000	0.000	0.000
279	A	443	THR	0	0.007	-0.003	22.147	-0.004	-0.004	0.000	0.000	0.000
280	A	444	SER	0	-0.038	-0.018	25.099	0.009	0.009	0.000	0.000	0.000
281	A	445	ARG	1	0.871	0.941	24.726	0.024	0.024	0.000	0.000	0.000
282	A	446	VAL	0	0.030	0.011	20.268	0.001	0.001	0.000	0.000	0.000
283	A	447	LEU	0	-0.034	0.001	23.719	0.008	0.008	0.000	0.000	0.000
284	A	448	SER	0	-0.035	-0.029	24.571	0.011	0.011	0.000	0.000	0.000
285	A	449	LEU	0	0.024	0.010	17.570	-0.011	-0.011	0.000	0.000	0.000
286	A	450	THR	0	0.004	0.010	21.431	0.010	0.010	0.000	0.000	0.000
287	A	451	MET	0	-0.040	-0.008	16.197	-0.007	-0.007	0.000	0.000	0.000
288	A	452	SER	0	0.030	0.002	19.674	0.000	0.000	0.000	0.000	0.000
289	A	453	PRO	0	0.015	0.001	21.239	0.016	0.016	0.000	0.000	0.000
290	A	454	ASP	-1	-0.831	-0.889	19.637	-0.023	-0.023	0.000	0.000	0.000
291	A	455	GLY	0	-0.029	-0.025	17.915	0.017	0.017	0.000	0.000	0.000
292	A	456	ALA	0	-0.061	-0.034	14.858	0.033	0.033	0.000	0.000	0.000
293	A	457	THR	0	-0.016	-0.016	14.603	-0.026	-0.026	0.000	0.000	0.000
294	A	458	VAL	0	-0.004	0.005	15.462	0.028	0.028	0.000	0.000	0.000
295	A	459	ALA	0	0.005	0.016	17.831	-0.028	-0.028	0.000	0.000	0.000
296	A	460	SER	0	-0.024	-0.027	19.451	0.013	0.013	0.000	0.000	0.000
297	A	461	ALA	0	0.042	0.032	21.360	-0.012	-0.012	0.000	0.000	0.000
298	A	462	ALA	0	-0.002	-0.012	23.857	0.007	0.007	0.000	0.000	0.000
299	A	463	ALA	0	-0.010	-0.012	25.906	0.000	0.000	0.000	0.000	0.000
300	A	464	ASP	-1	-0.762	-0.847	25.133	-0.092	-0.092	0.000	0.000	0.000
301	A	465	GLU	-1	-0.818	-0.898	28.629	-0.056	-0.056	0.000	0.000	0.000
302	A	466	THR	0	-0.024	-0.019	25.084	-0.008	-0.008	0.000	0.000	0.000
303	A	467	LEU	0	0.021	-0.007	24.449	0.008	0.008	0.000	0.000	0.000
304	A	468	ARG	1	0.809	0.926	19.826	0.120	0.120	0.000	0.000	0.000
305	A	469	LEU	0	0.038	0.016	19.660	0.015	0.015	0.000	0.000	0.000
306	A	470	TRP	0	0.014	-0.019	14.217	-0.043	-0.043	0.000	0.000	0.000
307	A	471	ARG	1	0.857	0.924	14.485	0.217	0.217	0.000	0.000	0.000
308	A	472	CYS	0	0.014	0.013	10.382	-0.067	-0.067	0.000	0.000	0.000
309	A	473	PHE	0	-0.028	-0.023	9.529	0.129	0.129	0.000	0.000	0.000
310	A	474	GLU	-1	-0.760	-0.853	11.481	-0.207	-0.207	0.000	0.000	0.000
311	A	475	LEU	0	-0.048	-0.009	10.817	0.044	0.044	0.000	0.000	0.000
312	A	476	ASP	-1	-0.909	-0.960	10.974	-0.418	-0.418	0.000	0.000	0.000
313	A	477	PRO	0	-0.029	-0.005	8.460	0.011	0.011	0.000	0.000	0.000
314	A	478	ALA	0	-0.006	0.010	11.165	-0.150	-0.150	0.000	0.000	0.000

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