FMO DATABASE

FMODB ID: 1672Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4735770.189953
FMO2-HF: Nuclear repulsion	4614483.638366
FMO2-HF: Total energy	-121286.551587
FMO2-MP2: Total energy	-121639.795558

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.
-1.795	0.078	-0.015	-0.918	-0.939	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 : -0.019 / q_NPA : -0.026

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	0.027	0.005	3.589	-1.745	-0.010	-0.015	-0.900	-0.819	0.001
4	A	168	ILE	0	-0.029	-0.012	4.885	0.630	0.630	0.000	0.000	0.000	0.000
5	A	169	PRO	0	0.026	0.023	7.542	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	170	SER	0	-0.001	-0.011	10.981	0.067	0.067	0.000	0.000	0.000	0.000
7	A	171	LEU	0	-0.017	-0.007	12.192	0.061	0.061	0.000	0.000	0.000	0.000
8	A	172	PRO	0	-0.049	-0.023	15.230	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	173	ASP	-1	-0.932	-0.970	17.379	-0.209	-0.209	0.000	0.000	0.000	0.000
10	A	174	ARG	1	0.967	0.973	18.679	0.106	0.106	0.000	0.000	0.000	0.000
11	A	175	ILE	0	-0.031	-0.028	21.764	0.000	0.000	0.000	0.000	0.000	0.000
12	A	176	LEU	0	-0.036	0.001	24.207	0.002	0.002	0.000	0.000	0.000	0.000
13	A	177	ASP	-1	-0.874	-0.938	27.334	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	178	ALA	0	-0.075	-0.044	29.179	0.005	0.005	0.000	0.000	0.000	0.000
15	A	179	PRO	0	0.021	0.016	31.106	0.001	0.001	0.000	0.000	0.000	0.000
16	A	180	GLU	-1	-0.882	-0.957	34.382	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	181	ILE	0	-0.061	-0.014	29.330	0.005	0.005	0.000	0.000	0.000	0.000
18	A	182	ARG	1	0.990	0.993	33.506	0.015	0.015	0.000	0.000	0.000	0.000
19	A	183	ASN	0	0.073	0.040	31.274	0.003	0.003	0.000	0.000	0.000	0.000
20	A	184	ASP	-1	-0.835	-0.918	32.970	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	185	TYR	0	0.000	-0.021	26.939	0.000	0.000	0.000	0.000	0.000	0.000
22	A	186	TYR	0	-0.051	-0.037	30.488	0.002	0.002	0.000	0.000	0.000	0.000
23	A	187	LEU	0	-0.003	0.033	32.630	0.004	0.004	0.000	0.000	0.000	0.000
24	A	188	ASN	0	-0.110	-0.085	29.225	0.002	0.002	0.000	0.000	0.000	0.000
25	A	189	LEU	0	0.034	0.014	30.135	0.002	0.002	0.000	0.000	0.000	0.000
26	A	190	VAL	0	0.002	0.009	25.854	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	191	ASP	-1	-0.813	-0.914	27.256	0.031	0.031	0.000	0.000	0.000	0.000
28	A	192	TRP	0	-0.026	-0.010	21.155	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	193	SER	0	0.017	0.029	26.725	0.009	0.009	0.000	0.000	0.000	0.000
30	A	194	SER	0	0.005	-0.041	27.412	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	195	GLY	0	0.016	0.007	28.483	0.000	0.000	0.000	0.000	0.000	0.000
32	A	196	ASN	0	-0.036	-0.026	25.400	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	197	VAL	0	-0.002	0.010	27.771	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	198	LEU	0	-0.021	-0.012	24.802	0.006	0.006	0.000	0.000	0.000	0.000
35	A	199	ALA	0	0.010	0.014	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	200	VAL	0	0.010	-0.013	29.233	0.002	0.002	0.000	0.000	0.000	0.000
37	A	201	ALA	0	-0.011	-0.004	31.718	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	202	LEU	0	-0.051	-0.030	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	203	ASP	-1	-0.859	-0.923	35.693	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	204	ASN	0	0.056	0.029	38.603	0.002	0.002	0.000	0.000	0.000	0.000
41	A	205	SER	0	0.029	0.007	39.266	0.002	0.002	0.000	0.000	0.000	0.000
42	A	206	VAL	0	-0.036	-0.013	35.269	0.000	0.000	0.000	0.000	0.000	0.000
43	A	207	TYR	0	0.026	0.009	34.267	0.000	0.000	0.000	0.000	0.000	0.000
44	A	208	LEU	0	-0.038	-0.022	33.241	0.003	0.003	0.000	0.000	0.000	0.000
45	A	209	TRP	0	0.060	0.035	25.321	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	210	SER	0	0.027	0.017	29.989	0.004	0.004	0.000	0.000	0.000	0.000
47	A	211	ALA	0	-0.011	-0.013	25.151	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	212	SER	0	-0.073	-0.040	26.693	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	213	SER	0	-0.015	-0.022	28.825	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	214	GLY	0	-0.011	0.014	30.514	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	215	ASP	-1	-0.886	-0.937	31.351	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	216	ILE	0	-0.028	-0.026	33.075	0.002	0.002	0.000	0.000	0.000	0.000
53	A	217	LEU	0	-0.032	-0.007	35.511	0.001	0.001	0.000	0.000	0.000	0.000
54	A	218	GLN	0	0.011	0.000	37.382	0.001	0.001	0.000	0.000	0.000	0.000
55	A	219	LEU	0	-0.054	-0.011	38.055	0.001	0.001	0.000	0.000	0.000	0.000
56	A	220	LEU	0	-0.016	-0.011	40.351	0.002	0.002	0.000	0.000	0.000	0.000
57	A	221	GLN	0	0.038	0.005	41.529	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	222	MET	0	-0.104	-0.036	43.090	0.001	0.001	0.000	0.000	0.000	0.000
59	A	223	GLU	-1	-0.946	-0.969	45.671	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	224	GLN	0	-0.011	-0.009	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	225	PRO	0	0.035	0.012	48.035	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	226	GLY	0	-0.025	-0.006	46.237	0.001	0.001	0.000	0.000	0.000	0.000
63	A	227	GLU	-1	-0.856	-0.903	45.112	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	228	TYR	0	-0.022	-0.018	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	229	ILE	0	0.010	0.008	36.553	0.003	0.003	0.000	0.000	0.000	0.000
66	A	230	SER	0	-0.070	-0.071	36.814	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	231	SER	0	-0.039	-0.046	34.061	0.002	0.002	0.000	0.000	0.000	0.000
68	A	232	VAL	0	0.008	0.015	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	233	ALA	0	-0.012	-0.010	31.786	0.003	0.003	0.000	0.000	0.000	0.000
70	A	234	TRP	0	0.004	0.006	29.924	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	235	ILE	0	-0.041	0.008	32.456	0.005	0.005	0.000	0.000	0.000	0.000
72	A	236	LYS	1	0.973	0.977	29.812	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	237	GLU	-1	-0.906	-0.954	31.469	0.029	0.029	0.000	0.000	0.000	0.000
74	A	238	GLY	0	-0.033	-0.006	32.719	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	239	ASN	0	0.047	0.025	33.498	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	240	TYR	0	-0.043	-0.029	36.851	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	241	LEU	0	0.007	0.008	33.860	0.002	0.002	0.000	0.000	0.000	0.000
78	A	242	ALA	0	-0.028	-0.020	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	243	VAL	0	0.033	0.008	36.407	0.000	0.000	0.000	0.000	0.000	0.000
80	A	244	GLY	0	-0.012	0.007	37.725	0.001	0.001	0.000	0.000	0.000	0.000
81	A	245	THR	0	0.013	0.011	39.166	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	246	SER	0	-0.009	-0.054	41.598	0.002	0.002	0.000	0.000	0.000	0.000
83	A	247	SER	0	0.017	0.020	42.875	0.001	0.001	0.000	0.000	0.000	0.000
84	A	248	ALA	0	-0.077	-0.034	44.123	0.001	0.001	0.000	0.000	0.000	0.000
85	A	249	GLU	-1	-0.879	-0.938	44.465	0.001	0.001	0.000	0.000	0.000	0.000
86	A	250	VAL	0	-0.010	-0.018	40.197	0.000	0.000	0.000	0.000	0.000	0.000
87	A	251	GLN	0	-0.025	-0.010	41.876	0.000	0.000	0.000	0.000	0.000	0.000
88	A	252	LEU	0	-0.016	-0.003	40.991	0.001	0.001	0.000	0.000	0.000	0.000
89	A	253	TRP	0	0.027	-0.001	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	254	ASP	-1	-0.803	-0.904	40.387	0.004	0.004	0.000	0.000	0.000	0.000
91	A	255	VAL	0	0.039	0.004	36.945	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	256	GLN	0	-0.058	-0.013	39.694	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	257	GLN	0	-0.088	-0.061	41.298	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	258	GLN	0	-0.006	0.005	42.666	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	259	LYS	1	0.972	0.994	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	260	ARG	1	0.940	0.989	44.650	0.003	0.003	0.000	0.000	0.000	0.000
97	A	261	LEU	0	-0.050	-0.027	43.720	0.000	0.000	0.000	0.000	0.000	0.000
98	A	262	ARG	1	0.814	0.899	45.763	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	263	ASN	0	0.009	-0.007	45.874	0.000	0.000	0.000	0.000	0.000	0.000
100	A	264	MET	0	-0.062	-0.012	42.637	0.001	0.001	0.000	0.000	0.000	0.000
101	A	265	THR	0	0.032	0.012	46.145	0.000	0.000	0.000	0.000	0.000	0.000
102	A	266	SER	0	0.002	-0.028	46.010	0.000	0.000	0.000	0.000	0.000	0.000
103	A	267	HIS	0	-0.070	-0.025	41.582	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	268	SER	0	0.020	0.014	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	269	ALA	0	-0.009	-0.010	44.144	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	270	ARG	1	0.774	0.867	36.961	0.004	0.004	0.000	0.000	0.000	0.000
107	A	271	VAL	0	0.019	0.017	38.345	0.002	0.002	0.000	0.000	0.000	0.000
108	A	272	GLY	0	0.036	0.062	36.134	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	273	SER	0	-0.040	-0.015	33.048	0.001	0.001	0.000	0.000	0.000	0.000
110	A	274	LEU	0	0.039	0.022	33.162	0.000	0.000	0.000	0.000	0.000	0.000
111	A	275	SER	0	0.012	0.008	31.666	0.005	0.005	0.000	0.000	0.000	0.000
112	A	276	TRP	0	0.000	-0.004	32.841	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	277	ASN	0	-0.030	-0.005	33.069	0.006	0.006	0.000	0.000	0.000	0.000
114	A	278	SER	0	0.012	0.010	34.814	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	279	TYR	0	0.025	0.002	36.766	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	280	ILE	0	-0.002	0.001	38.752	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	281	LEU	0	-0.012	0.004	36.603	0.002	0.002	0.000	0.000	0.000	0.000
118	A	282	SER	0	0.001	-0.032	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	283	SER	0	-0.002	0.013	36.730	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	284	GLY	0	0.052	0.014	37.121	0.001	0.001	0.000	0.000	0.000	0.000
121	A	285	SER	0	0.028	0.015	38.066	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	286	ARG	1	0.969	0.971	39.823	0.002	0.002	0.000	0.000	0.000	0.000
123	A	287	SER	0	-0.025	-0.020	40.832	0.000	0.000	0.000	0.000	0.000	0.000
124	A	288	GLY	0	0.040	0.030	40.194	0.000	0.000	0.000	0.000	0.000	0.000
125	A	289	HIS	0	-0.005	0.035	40.948	0.004	0.004	0.000	0.000	0.000	0.000
126	A	290	ILE	0	0.035	0.005	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	291	HIS	0	-0.019	0.037	40.542	0.000	0.000	0.000	0.000	0.000	0.000
128	A	292	HIS	0	0.058	0.057	38.114	0.000	0.000	0.000	0.000	0.000	0.000
129	A	293	HIS	1	0.831	0.900	41.003	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	294	ASP	-1	-0.750	-0.872	42.392	0.026	0.026	0.000	0.000	0.000	0.000
131	A	295	VAL	0	-0.005	-0.018	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	296	ARG	1	0.837	0.925	43.965	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	297	VAL	0	0.008	0.016	46.863	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	298	ALA	0	0.004	-0.006	49.732	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	299	GLU	-1	-0.918	-0.959	51.539	0.015	0.015	0.000	0.000	0.000	0.000
136	A	300	HIS	0	0.021	0.004	46.381	0.002	0.002	0.000	0.000	0.000	0.000
137	A	301	HIS	0	-0.048	-0.020	46.017	0.001	0.001	0.000	0.000	0.000	0.000
138	A	302	VAL	0	0.076	0.043	45.007	0.000	0.000	0.000	0.000	0.000	0.000
139	A	303	ALA	0	-0.021	-0.015	43.840	0.001	0.001	0.000	0.000	0.000	0.000
140	A	304	THR	0	0.002	-0.004	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	305	LEU	0	-0.021	0.004	38.913	0.001	0.001	0.000	0.000	0.000	0.000
142	A	306	SER	0	-0.010	-0.052	41.886	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	307	GLY	0	0.014	0.004	40.092	0.001	0.001	0.000	0.000	0.000	0.000
144	A	308	HIS	0	-0.054	0.007	34.644	0.004	0.004	0.000	0.000	0.000	0.000
145	A	309	SER	0	-0.021	-0.013	39.909	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	310	GLN	0	-0.031	-0.028	38.981	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	311	GLU	-1	-0.815	-0.900	36.225	0.006	0.006	0.000	0.000	0.000	0.000
148	A	312	VAL	0	0.005	0.026	34.924	0.001	0.001	0.000	0.000	0.000	0.000
149	A	313	CYS	0	-0.024	0.000	31.548	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	314	GLY	0	0.030	0.021	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	315	LEU	0	-0.036	-0.007	30.487	0.002	0.002	0.000	0.000	0.000	0.000
152	A	316	ARG	1	0.882	0.931	26.074	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	317	TRP	0	0.031	0.023	29.953	0.005	0.005	0.000	0.000	0.000	0.000
154	A	318	ALA	0	-0.005	0.008	27.995	0.005	0.005	0.000	0.000	0.000	0.000
155	A	319	PRO	0	0.000	-0.009	24.845	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	320	ASP	-1	-0.843	-0.908	28.022	0.093	0.093	0.000	0.000	0.000	0.000
157	A	321	GLY	0	0.001	0.000	30.195	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	322	ARG	1	0.876	0.930	31.386	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	323	HIS	0	0.041	0.027	30.964	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	324	LEU	0	-0.015	0.006	32.051	0.002	0.002	0.000	0.000	0.000	0.000
161	A	325	ALA	0	-0.011	-0.004	29.214	0.000	0.000	0.000	0.000	0.000	0.000
162	A	326	SER	0	-0.012	-0.033	31.288	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	327	GLY	0	0.000	0.004	30.740	0.003	0.003	0.000	0.000	0.000	0.000
164	A	328	GLY	0	0.045	0.020	31.753	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	329	ASN	0	0.002	-0.042	33.499	0.000	0.000	0.000	0.000	0.000	0.000
166	A	330	ASP	-1	-0.745	-0.855	35.416	0.022	0.022	0.000	0.000	0.000	0.000
167	A	331	ASN	0	-0.071	-0.025	32.940	0.000	0.000	0.000	0.000	0.000	0.000
168	A	332	LEU	0	0.026	0.033	33.651	0.003	0.003	0.000	0.000	0.000	0.000
169	A	333	VAL	0	-0.019	-0.020	28.842	0.000	0.000	0.000	0.000	0.000	0.000
170	A	334	ASN	0	0.005	0.008	32.130	0.002	0.002	0.000	0.000	0.000	0.000
171	A	335	VAL	0	-0.008	-0.015	30.766	0.003	0.003	0.000	0.000	0.000	0.000
172	A	336	TRP	0	-0.007	-0.015	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	337	PRO	0	0.053	0.030	35.427	0.005	0.005	0.000	0.000	0.000	0.000
174	A	338	SER	0	-0.013	-0.020	36.859	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	339	ALA	0	0.001	-0.004	38.436	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	340	PRO	0	-0.012	0.006	42.097	0.002	0.002	0.000	0.000	0.000	0.000
177	A	341	GLY	0	0.047	0.015	44.337	0.001	0.001	0.000	0.000	0.000	0.000
178	A	342	GLU	-1	-0.958	-0.979	45.046	0.033	0.033	0.000	0.000	0.000	0.000
179	A	343	GLY	0	0.002	0.008	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	344	GLY	0	-0.030	-0.008	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	345	TRP	0	-0.029	-0.039	40.335	0.002	0.002	0.000	0.000	0.000	0.000
182	A	346	VAL	0	0.002	0.010	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	347	PRO	0	-0.028	-0.016	37.332	0.002	0.002	0.000	0.000	0.000	0.000
184	A	348	LEU	0	-0.023	-0.010	35.828	0.000	0.000	0.000	0.000	0.000	0.000
185	A	349	GLN	0	-0.046	-0.025	32.452	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	350	THR	0	0.034	0.007	34.810	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	351	PHE	0	-0.069	-0.023	29.500	0.002	0.002	0.000	0.000	0.000	0.000
188	A	352	THR	0	0.061	0.019	32.698	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	353	GLN	0	0.011	-0.007	29.272	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	354	HIS	0	-0.040	0.010	24.821	0.005	0.005	0.000	0.000	0.000	0.000
191	A	355	GLN	0	-0.025	-0.020	29.798	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	356	GLY	0	-0.001	-0.018	30.881	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	357	ALA	0	-0.001	0.017	31.166	0.004	0.004	0.000	0.000	0.000	0.000
194	A	358	VAL	0	0.014	0.015	27.373	0.000	0.000	0.000	0.000	0.000	0.000
195	A	359	LYS	1	0.775	0.890	27.336	0.001	0.001	0.000	0.000	0.000	0.000
196	A	360	ALA	0	-0.029	0.011	23.029	0.003	0.003	0.000	0.000	0.000	0.000
197	A	361	VAL	0	0.050	0.016	25.138	0.006	0.006	0.000	0.000	0.000	0.000
198	A	362	ALA	0	0.006	-0.001	21.556	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	363	TRP	0	0.049	0.033	22.834	0.012	0.012	0.000	0.000	0.000	0.000
200	A	364	CYS	0	-0.047	-0.005	18.660	0.012	0.012	0.000	0.000	0.000	0.000
201	A	365	PRO	0	-0.003	-0.008	19.165	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	366	TRP	0	0.010	-0.004	15.325	0.006	0.006	0.000	0.000	0.000	0.000
203	A	367	GLN	0	-0.036	-0.033	19.282	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	368	SER	0	-0.021	-0.020	22.815	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	369	ASN	0	0.023	0.007	26.298	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	370	VAL	0	-0.012	0.010	20.619	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	371	LEU	0	0.004	0.015	23.703	0.002	0.002	0.000	0.000	0.000	0.000
208	A	372	ALA	0	-0.013	-0.013	20.116	0.004	0.004	0.000	0.000	0.000	0.000
209	A	373	THR	0	-0.009	-0.023	22.131	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	374	GLY	0	0.010	-0.012	22.866	0.005	0.005	0.000	0.000	0.000	0.000
211	A	375	GLY	0	0.027	0.031	23.882	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	376	GLY	0	0.033	0.009	25.537	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	377	THR	0	0.015	-0.014	27.433	0.001	0.001	0.000	0.000	0.000	0.000
214	A	378	SER	0	-0.009	-0.006	28.752	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	379	ASP	-1	-0.784	-0.876	26.397	0.031	0.031	0.000	0.000	0.000	0.000
216	A	380	ARG	1	0.887	0.969	23.728	0.011	0.011	0.000	0.000	0.000	0.000
217	A	381	HIS	0	-0.012	0.002	22.159	0.001	0.001	0.000	0.000	0.000	0.000
218	A	382	ILE	0	0.014	0.009	17.269	0.001	0.001	0.000	0.000	0.000	0.000
219	A	383	ARG	1	0.898	0.945	20.891	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	384	ILE	0	-0.006	0.005	18.494	0.008	0.008	0.000	0.000	0.000	0.000
221	A	385	TRP	0	0.022	-0.004	21.918	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	386	ASN	0	-0.001	-0.005	24.794	0.008	0.008	0.000	0.000	0.000	0.000
223	A	387	VAL	0	0.039	0.005	26.768	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	388	CYS	0	-0.038	0.002	29.673	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	389	SER	0	-0.007	-0.013	29.608	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	390	GLY	0	0.073	0.047	30.895	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	391	ALA	0	-0.033	-0.010	28.011	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	392	CYS	0	-0.041	-0.012	24.823	0.005	0.005	0.000	0.000	0.000	0.000
229	A	393	LEU	0	-0.052	-0.036	21.769	0.002	0.002	0.000	0.000	0.000	0.000
230	A	394	SER	0	0.000	-0.011	18.036	0.002	0.002	0.000	0.000	0.000	0.000
231	A	395	ALA	0	0.034	0.002	20.874	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	396	VAL	0	-0.026	0.002	16.343	0.000	0.000	0.000	0.000	0.000	0.000
233	A	397	ASP	-1	-0.859	-0.929	19.393	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	398	ALA	0	-0.027	-0.029	18.284	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	399	HIS	0	-0.051	-0.021	18.643	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	400	SER	0	0.005	-0.016	21.326	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	401	GLN	0	-0.060	-0.025	23.056	0.008	0.008	0.000	0.000	0.000	0.000
238	A	402	VAL	0	0.013	0.006	20.490	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	403	CYS	0	-0.048	0.024	22.827	0.009	0.009	0.000	0.000	0.000	0.000
240	A	404	SER	0	-0.011	-0.048	22.022	0.003	0.003	0.000	0.000	0.000	0.000
241	A	405	ILE	0	0.018	0.001	18.151	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	406	LEU	0	-0.040	0.007	17.514	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	407	TRP	0	0.020	-0.011	16.292	0.042	0.042	0.000	0.000	0.000	0.000
244	A	408	SER	0	0.035	0.017	13.002	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	409	PRO	0	-0.001	-0.019	13.841	0.082	0.082	0.000	0.000	0.000	0.000
246	A	410	HIS	1	0.811	0.913	11.959	-0.177	-0.177	0.000	0.000	0.000	0.000
247	A	411	TYR	0	0.054	-0.003	7.056	0.118	0.118	0.000	0.000	0.000	0.000
248	A	412	LYS	1	0.879	0.951	9.439	-0.290	-0.290	0.000	0.000	0.000	0.000
249	A	413	GLU	-1	-0.742	-0.865	7.019	1.696	1.696	0.000	0.000	0.000	0.000
250	A	414	LEU	0	-0.003	-0.005	11.599	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	415	ILE	0	-0.001	0.008	12.684	0.029	0.029	0.000	0.000	0.000	0.000
252	A	416	SER	0	-0.014	-0.042	14.466	0.000	0.000	0.000	0.000	0.000	0.000
253	A	417	GLY	0	0.048	0.030	16.657	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	418	HIS	0	0.030	0.054	17.277	0.021	0.021	0.000	0.000	0.000	0.000
255	A	419	GLY	0	0.052	0.022	21.027	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	420	PHE	0	0.012	0.031	22.756	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	421	ALA	0	0.002	-0.012	23.370	0.007	0.007	0.000	0.000	0.000	0.000
258	A	422	GLN	0	0.006	-0.023	17.877	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	423	ASN	0	-0.039	-0.002	20.030	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	424	GLN	0	0.023	0.015	15.455	0.009	0.009	0.000	0.000	0.000	0.000
261	A	425	LEU	0	0.002	-0.001	14.592	0.032	0.032	0.000	0.000	0.000	0.000
262	A	426	VAL	0	-0.015	0.005	11.871	-0.059	-0.059	0.000	0.000	0.000	0.000
263	A	427	ILE	0	0.001	0.003	8.479	0.040	0.040	0.000	0.000	0.000	0.000
264	A	428	TRP	0	0.020	-0.013	9.428	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	429	LYS	1	0.871	0.950	7.490	-0.835	-0.835	0.000	0.000	0.000	0.000
266	A	430	TYR	0	0.008	0.031	9.542	-0.125	-0.125	0.000	0.000	0.000	0.000
267	A	431	PRO	0	-0.020	-0.046	12.525	0.083	0.083	0.000	0.000	0.000	0.000
268	A	432	THR	0	-0.002	-0.029	10.219	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	433	MET	0	-0.004	0.014	12.623	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	434	ALA	0	0.002	0.016	8.375	-0.057	-0.057	0.000	0.000	0.000	0.000
271	A	435	LYS	1	0.948	0.973	9.114	0.246	0.246	0.000	0.000	0.000	0.000
272	A	436	VAL	0	-0.036	-0.012	4.083	-0.301	-0.163	0.000	-0.018	-0.120	0.000
273	A	437	ALA	0	0.003	-0.006	5.293	-0.541	-0.541	0.000	0.000	0.000	0.000
274	A	438	GLU	-1	-0.920	-0.965	7.881	-0.074	-0.074	0.000	0.000	0.000	0.000
275	A	439	LEU	0	-0.027	-0.007	10.420	-0.070	-0.070	0.000	0.000	0.000	0.000
276	A	440	LYS	1	0.959	0.970	13.308	0.342	0.342	0.000	0.000	0.000	0.000
277	A	441	GLY	0	0.057	0.011	16.489	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	442	HIS	0	-0.044	0.025	19.471	0.010	0.010	0.000	0.000	0.000	0.000
279	A	443	THR	0	-0.016	-0.012	22.159	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	444	SER	0	-0.025	-0.010	25.106	0.008	0.008	0.000	0.000	0.000	0.000
281	A	445	ARG	1	0.846	0.927	24.733	0.027	0.027	0.000	0.000	0.000	0.000
282	A	446	VAL	0	0.030	0.013	20.348	0.002	0.002	0.000	0.000	0.000	0.000
283	A	447	LEU	0	-0.060	-0.021	23.733	0.007	0.007	0.000	0.000	0.000	0.000
284	A	448	SER	0	0.003	-0.007	24.628	0.009	0.009	0.000	0.000	0.000	0.000
285	A	449	LEU	0	0.010	-0.001	17.692	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	450	THR	0	0.004	0.011	21.463	0.011	0.011	0.000	0.000	0.000	0.000
287	A	451	MET	0	-0.035	-0.008	16.065	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	452	SER	0	0.039	0.029	19.744	0.000	0.000	0.000	0.000	0.000	0.000
289	A	453	PRO	0	0.017	0.004	21.286	0.017	0.017	0.000	0.000	0.000	0.000
290	A	454	ASP	-1	-0.856	-0.917	19.422	0.013	0.013	0.000	0.000	0.000	0.000
291	A	455	GLY	0	-0.034	-0.029	17.943	0.022	0.022	0.000	0.000	0.000	0.000
292	A	456	ALA	0	-0.050	-0.034	14.910	0.036	0.036	0.000	0.000	0.000	0.000
293	A	457	THR	0	-0.022	-0.018	14.651	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	458	VAL	0	-0.001	0.007	15.501	0.025	0.025	0.000	0.000	0.000	0.000
295	A	459	ALA	0	0.002	0.009	17.870	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	460	SER	0	-0.025	-0.053	19.416	0.013	0.013	0.000	0.000	0.000	0.000
297	A	461	ALA	0	0.047	0.032	21.387	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	462	ALA	0	-0.001	-0.007	23.940	0.006	0.006	0.000	0.000	0.000	0.000
299	A	463	ALA	0	-0.016	-0.018	25.925	0.001	0.001	0.000	0.000	0.000	0.000
300	A	464	ASP	-1	-0.794	-0.877	25.075	-0.088	-0.088	0.000	0.000	0.000	0.000
301	A	465	GLU	-1	-0.829	-0.911	28.645	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	466	THR	0	-0.043	-0.019	25.126	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	467	LEU	0	0.032	-0.007	24.491	0.007	0.007	0.000	0.000	0.000	0.000
304	A	468	ARG	1	0.876	0.970	19.731	0.132	0.132	0.000	0.000	0.000	0.000
305	A	469	LEU	0	0.025	0.009	19.701	0.015	0.015	0.000	0.000	0.000	0.000
306	A	470	TRP	0	0.011	-0.015	14.218	-0.041	-0.041	0.000	0.000	0.000	0.000
307	A	471	ARG	1	0.908	0.968	14.530	0.187	0.187	0.000	0.000	0.000	0.000
308	A	472	CYS	0	0.015	0.013	10.379	-0.063	-0.063	0.000	0.000	0.000	0.000
309	A	473	PHE	0	-0.037	-0.022	9.574	0.139	0.139	0.000	0.000	0.000	0.000
310	A	474	GLU	-1	-0.790	-0.896	11.530	-0.191	-0.191	0.000	0.000	0.000	0.000
311	A	475	LEU	0	-0.064	-0.004	10.864	0.065	0.065	0.000	0.000	0.000	0.000
312	A	476	ASP	-1	-0.914	-0.962	11.053	-0.324	-0.324	0.000	0.000	0.000	0.000
313	A	477	PRO	0	-0.025	0.000	8.523	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	478	ALA	0	-0.008	0.008	10.871	-0.148	-0.148	0.000	0.000	0.000	0.000

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