FMO DATABASE

FMODB ID: NNNMQ

Calculation Name: 3CYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CYV

Chain ID: A

ChEMBL ID:

UniProt ID: Q83PB7

Base Structure: X-ray

Registration Date: 2023-09-21

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5793598.487961
FMO2-HF: Nuclear repulsion	5655483.200321
FMO2-HF: Total energy	-138115.28764
FMO2-MP2: Total energy	-138514.339169

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-22.132	-20.905	11.833	-6.743	-6.316	0.066

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.925

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	5	LYS	1	0.840	0.926	2.932	-35.288	-32.050	0.246	-1.516	-1.968	-0.002
4	A	6	ASN	0	-0.040	-0.022	5.316	-2.480	-2.373	-0.001	-0.003	-0.102	0.000
5	A	7	ASP	-1	-0.811	-0.930	7.134	41.263	41.263	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.805	0.863	9.459	-20.954	-20.954	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.036	0.024	12.764	-0.770	-0.770	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.055	0.010	8.402	-1.125	-1.125	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.794	0.911	11.384	-23.957	-23.957	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.061	0.025	13.677	-1.221	-1.221	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.002	-0.001	15.436	-1.151	-1.151	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.042	-0.015	13.146	-0.652	-0.652	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.869	0.930	17.176	-14.349	-14.349	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.035	-0.008	13.629	0.829	0.829	0.000	0.000	0.000	0.000
15	A	17	PRO	0	0.002	-0.008	17.167	0.338	0.338	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.023	0.004	14.870	1.863	1.863	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.788	-0.861	15.733	18.108	18.108	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.039	-0.010	17.864	-1.125	-1.125	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.018	0.003	18.476	0.719	0.719	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.019	-0.001	16.157	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.002	-0.007	18.252	-0.951	-0.951	0.000	0.000	0.000	0.000
22	A	24	TRP	0	-0.047	-0.039	18.229	0.668	0.668	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.004	0.023	20.333	-0.775	-0.775	0.000	0.000	0.000	0.000
24	A	26	MET	0	-0.001	0.013	22.840	0.238	0.238	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.913	0.946	24.111	-11.904	-11.904	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.093	0.056	18.041	-0.784	-0.784	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.066	0.051	21.220	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.010	-0.011	23.223	-0.268	-0.268	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.919	0.931	26.999	-9.113	-9.113	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.013	0.029	23.968	-0.225	-0.225	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.015	0.011	23.455	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	34	PRO	0	0.001	0.000	27.797	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.755	-0.862	23.913	11.191	11.191	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.023	0.026	24.457	-0.274	-0.274	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.812	0.878	26.590	-9.399	-9.399	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.001	0.016	28.379	-0.239	-0.239	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.075	0.040	23.711	-0.131	-0.131	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.923	0.951	27.035	-9.998	-9.998	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.035	-0.020	29.013	-0.184	-0.184	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.054	-0.026	26.531	0.066	0.066	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.002	0.013	27.539	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.003	0.024	29.401	-0.138	-0.138	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.811	-0.903	32.386	9.114	9.114	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.058	-0.037	28.027	0.284	0.284	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.050	0.048	29.002	0.590	0.590	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.004	-0.018	29.009	0.303	0.303	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.068	-0.025	24.605	0.316	0.316	0.000	0.000	0.000	0.000
48	A	50	CYS	0	-0.080	-0.029	24.554	0.553	0.553	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.825	0.891	24.139	-10.083	-10.083	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.027	0.000	23.518	0.411	0.411	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.037	0.019	18.722	0.275	0.275	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.835	-0.921	18.878	13.373	13.373	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.004	-0.017	19.523	0.330	0.330	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.011	0.017	20.307	0.089	0.089	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.022	0.005	14.789	0.742	0.742	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.735	-0.848	17.445	14.286	14.286	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.046	-0.024	18.997	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.069	-0.055	15.871	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.013	-0.009	12.984	0.627	0.627	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.090	-0.053	16.611	-0.193	-0.193	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.016	-0.014	18.768	-0.254	-0.254	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.027	0.021	13.053	-0.313	-0.313	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.821	0.929	15.919	-14.728	-14.728	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.770	0.869	18.522	-12.087	-12.087	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.003	-0.018	20.403	-0.569	-0.569	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.042	0.032	16.854	0.642	0.642	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.031	-0.006	17.371	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.758	-0.871	14.216	20.387	20.387	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.020	0.001	13.361	1.780	1.780	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.021	0.020	13.680	-1.699	-1.699	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.036	-0.006	15.135	0.774	0.774	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.003	0.020	16.675	-0.618	-0.618	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.022	0.006	17.797	-0.797	-0.797	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.039	-0.007	21.106	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.794	-0.915	23.462	10.468	10.468	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.010	0.009	26.508	0.237	0.237	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.075	-0.051	28.045	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.010	-0.002	25.073	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.034	0.002	26.882	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.004	-0.007	29.455	-0.230	-0.230	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.856	-0.922	31.049	9.394	9.394	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.046	-0.006	30.035	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.048	-0.025	32.044	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.005	0.007	35.131	-0.260	-0.260	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.005	-0.006	36.874	-0.235	-0.235	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.009	-0.001	38.206	-0.217	-0.217	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.003	0.010	33.130	-0.116	-0.116	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.007	-0.001	36.234	0.074	0.074	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.014	-0.025	31.532	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.874	-0.922	36.164	7.591	7.591	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.089	-0.043	37.132	0.031	0.031	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.035	-0.017	38.132	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.877	-0.931	41.059	7.185	7.185	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.039	0.017	38.326	0.090	0.090	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.067	-0.031	34.935	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.854	0.930	37.255	-7.207	-7.207	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.036	0.004	35.056	0.183	0.183	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.051	-0.023	40.783	-0.169	-0.169	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.053	-0.020	42.349	-0.269	-0.269	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.005	0.003	41.960	0.159	0.159	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.007	-0.011	39.699	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.024	-0.009	42.875	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.079	-0.046	46.420	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.908	0.933	44.441	-7.053	-7.053	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.012	0.014	45.176	0.144	0.144	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.779	-0.891	43.817	7.145	7.145	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.010	0.027	40.195	0.208	0.208	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.861	-0.923	40.672	7.539	7.539	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.897	0.929	41.702	-6.864	-6.864	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.017	0.031	36.478	0.078	0.078	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.014	0.018	35.453	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.019	-0.027	30.401	0.106	0.106	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.003	0.015	29.048	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.874	-0.948	25.599	12.722	12.722	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.057	-0.044	22.518	0.127	0.127	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.810	-0.921	19.432	16.512	16.512	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.938	-0.951	23.045	10.767	10.767	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.801	-0.900	26.498	10.447	10.447	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.098	-0.041	24.988	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.054	0.036	22.428	0.626	0.626	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.018	-0.020	21.645	0.300	0.300	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.000	-0.012	20.982	0.465	0.465	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.037	0.001	18.087	1.308	1.308	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.030	0.017	16.701	1.519	1.519	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.051	0.045	16.305	0.833	0.833	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.031	0.002	12.916	0.915	0.915	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.842	0.903	12.170	-15.443	-15.443	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.045	-0.028	11.523	1.189	1.189	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.072	0.003	11.918	0.897	0.897	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.746	0.879	5.061	-42.665	-42.665	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.058	-0.026	7.413	3.843	3.843	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.830	-0.928	8.503	20.035	20.035	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.049	-0.021	8.448	-0.221	-0.221	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.856	0.938	5.460	-24.183	-24.183	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.030	0.011	3.748	0.299	0.435	0.002	-0.079	-0.059	0.000
136	A	138	GLU	-1	-0.995	-1.002	4.512	24.321	24.475	-0.001	-0.019	-0.133	0.000
137	A	139	VAL	0	-0.032	-0.015	8.079	-1.029	-1.029	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.029	0.005	8.899	1.542	1.542	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.016	0.003	9.848	-2.991	-2.991	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.023	-0.021	12.088	0.495	0.495	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.067	0.021	15.344	-0.652	-0.652	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.078	-0.044	17.360	-0.371	-0.371	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.077	0.028	21.096	-0.218	-0.218	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.004	0.019	24.574	0.031	0.031	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.014	-0.039	27.843	0.162	0.162	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.055	0.006	29.389	-0.258	-0.258	0.000	0.000	0.000	0.000
147	A	149	TRP	0	0.090	0.023	32.271	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.058	-0.008	31.939	-0.172	-0.172	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.016	0.003	29.256	-0.225	-0.225	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.053	0.009	33.684	-0.221	-0.221	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.021	-0.012	36.681	-0.321	-0.321	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.028	0.008	33.862	-0.190	-0.190	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.018	0.027	35.484	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.006	0.023	38.722	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.845	-0.928	41.316	7.124	7.124	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.029	0.015	41.136	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.075	0.019	38.815	0.039	0.039	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.044	-0.007	38.276	0.171	0.171	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.014	-0.018	39.943	-0.251	-0.251	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.953	0.963	42.031	-6.530	-6.530	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.037	-0.029	44.325	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.019	0.002	39.503	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.025	-0.021	44.178	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.002	0.008	45.521	-0.165	-0.165	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.074	0.032	40.243	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.904	0.958	43.495	-7.420	-7.420	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.946	0.995	46.213	-6.315	-6.315	0.000	0.000	0.000	0.000
168	A	170	MET	0	-0.002	0.006	43.980	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.028	-0.012	41.433	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.110	-0.092	45.678	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.041	-0.016	49.151	-0.157	-0.157	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.924	-0.965	48.468	6.674	6.674	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.027	0.012	45.492	0.168	0.168	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.002	-0.006	44.246	0.211	0.211	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.032	0.021	44.050	0.189	0.189	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.024	0.007	40.404	0.196	0.196	0.000	0.000	0.000	0.000
177	A	179	HIS	0	0.024	0.027	39.911	0.389	0.389	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.016	0.007	39.204	0.226	0.226	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.002	-0.014	37.701	0.219	0.219	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.033	-0.009	35.953	0.272	0.272	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.802	-0.891	34.536	9.622	9.622	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.796	0.894	33.855	-8.046	-8.046	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.005	0.003	32.368	0.356	0.356	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.018	0.018	30.336	0.441	0.441	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.810	0.889	28.965	-9.058	-9.058	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.017	-0.006	28.215	0.379	0.379	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.018	0.010	25.249	0.493	0.493	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.006	-0.001	24.399	0.649	0.649	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.010	-0.002	23.142	0.763	0.763	0.000	0.000	0.000	0.000
190	A	192	TYR	0	0.000	-0.010	22.533	0.695	0.695	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.002	-0.015	20.410	0.622	0.622	0.000	0.000	0.000	0.000
192	A	194	ASN	0	0.037	0.012	18.582	1.732	1.732	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.008	0.003	17.522	1.187	1.187	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.042	0.018	16.795	1.523	1.523	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.001	0.003	13.743	1.486	1.486	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.847	0.935	12.800	-15.271	-15.271	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.074	-0.029	13.093	1.175	1.175	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.035	0.006	9.998	0.285	0.285	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.008	0.002	9.979	2.553	2.553	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.002	-0.002	5.841	-2.977	-2.977	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.021	0.007	10.777	0.095	0.095	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.006	0.000	13.956	-0.424	-0.424	0.000	0.000	0.000	0.000
203	A	205	MET	0	-0.039	-0.002	17.618	-0.647	-0.647	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.020	0.011	21.053	-0.293	-0.293	0.000	0.000	0.000	0.000
205	A	207	PHE	0	-0.028	-0.020	22.944	-0.428	-0.428	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.709	-0.831	27.531	9.702	9.702	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.031	-0.004	30.737	-0.367	-0.367	0.000	0.000	0.000	0.000
208	A	210	TRP	0	0.027	-0.007	32.479	-0.273	-0.273	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.075	0.044	34.425	-0.276	-0.276	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.027	0.005	35.835	-0.190	-0.190	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.079	-0.016	37.713	-0.243	-0.243	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.038	-0.011	38.420	-0.301	-0.301	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.013	-0.021	41.493	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.126	0.051	40.479	0.185	0.185	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.823	0.891	40.548	-6.866	-6.866	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.728	-0.832	41.421	7.392	7.392	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.000	0.004	32.399	0.101	0.101	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.006	-0.016	36.664	0.382	0.382	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.046	-0.022	37.162	0.100	0.100	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.017	-0.026	38.372	0.083	0.083	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.012	-0.001	33.941	0.168	0.168	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.045	0.018	30.888	0.220	0.220	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.006	0.019	31.872	0.391	0.391	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.001	-0.034	32.247	0.238	0.238	0.000	0.000	0.000	0.000
225	A	227	MET	0	-0.014	-0.006	28.077	0.222	0.222	0.000	0.000	0.000	0.000
226	A	228	HIS	0	-0.015	-0.019	27.431	0.274	0.274	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.958	0.979	27.656	-10.284	-10.284	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.036	-0.009	23.908	0.256	0.256	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.004	-0.012	22.431	0.597	0.597	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.905	-0.943	23.392	11.998	11.998	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.065	-0.032	24.765	0.005	0.005	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.031	-0.002	19.485	0.265	0.265	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.041	-0.008	15.915	-0.209	-0.209	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.906	0.931	14.876	-19.111	-19.111	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.889	-0.926	12.269	24.225	24.225	0.000	0.000	0.000	0.000
236	A	238	ASN	0	0.025	0.001	11.287	-1.685	-1.685	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.822	-0.878	5.772	54.273	54.273	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.013	0.005	6.400	6.967	6.967	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.800	0.895	1.751	-98.718	-101.126	11.587	-5.126	-4.054	0.068
240	A	242	ARG	1	0.956	0.987	8.421	-34.792	-34.792	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.045	-0.032	11.352	1.383	1.383	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.008	-0.011	12.312	-1.577	-1.577	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.003	0.000	15.590	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.026	-0.004	19.114	-0.459	-0.459	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.009	0.006	21.501	-0.185	-0.185	0.000	0.000	0.000	0.000
246	A	248	PHE	0	0.015	-0.007	25.215	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.024	-0.013	27.549	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.853	0.934	31.350	-9.434	-9.434	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.022	0.003	32.832	-0.244	-0.244	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.012	-0.001	34.579	-0.248	-0.248	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.038	0.013	33.900	0.189	0.189	0.000	0.000	0.000	0.000
252	A	254	GLN	0	0.006	-0.021	34.977	0.208	0.208	0.000	0.000	0.000	0.000
253	A	255	TRP	0	-0.034	-0.007	35.085	-0.205	-0.205	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.000	-0.002	30.231	0.163	0.163	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.812	-0.893	31.917	9.455	9.455	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.010	-0.004	33.091	0.158	0.158	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.005	-0.004	29.017	0.159	0.159	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.048	0.057	28.061	0.402	0.402	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.875	-0.914	28.216	10.468	10.468	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.061	-0.052	26.912	-0.091	-0.091	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.021	0.024	25.529	0.033	0.033	0.000	0.000	0.000	0.000
262	A	264	CYS	0	-0.097	-0.051	22.591	0.438	0.438	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.820	-0.888	18.650	17.143	17.143	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.026	-0.021	20.337	-0.250	-0.250	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.024	0.009	22.205	-0.247	-0.247	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.026	-0.010	25.381	0.198	0.198	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.023	-0.018	26.298	-0.495	-0.495	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.792	-0.897	29.253	9.732	9.732	0.000	0.000	0.000	0.000
269	A	271	TRP	0	0.027	0.018	31.982	0.079	0.079	0.000	0.000	0.000	0.000
270	A	272	THR	0	-0.058	-0.036	34.453	-0.343	-0.343	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.065	-0.036	33.371	-0.250	-0.250	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.831	-0.912	34.142	9.192	9.192	0.000	0.000	0.000	0.000
273	A	275	ILE	0	0.043	0.021	29.166	0.129	0.129	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.059	0.036	31.739	0.188	0.188	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.896	-0.929	33.557	8.792	8.792	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.052	0.017	31.006	0.019	0.019	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.885	0.942	28.053	-11.016	-11.016	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.850	0.917	30.527	-8.440	-8.440	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.696	0.828	33.348	-9.264	-9.264	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.007	0.010	28.470	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.032	0.012	27.620	0.385	0.385	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.141	-0.059	26.465	0.945	0.945	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.802	0.867	26.525	-10.742	-10.742	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.024	0.000	23.815	0.410	0.410	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.003	0.031	20.694	-0.297	-0.297	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.009	-0.010	22.697	-0.281	-0.281	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.052	-0.008	20.429	1.276	1.276	0.000	0.000	0.000	0.000
288	A	290	GLY	0	-0.045	-0.061	23.738	-0.371	-0.371	0.000	0.000	0.000	0.000
289	A	291	ASN	0	-0.086	-0.048	25.834	-0.308	-0.308	0.000	0.000	0.000	0.000
290	A	292	MET	0	0.026	0.034	29.221	-0.327	-0.327	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.756	-0.862	31.121	9.071	9.071	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.019	-0.019	31.197	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.026	-0.028	32.787	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.014	0.001	34.023	-0.264	-0.264	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.026	-0.016	29.373	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.005	-0.013	33.633	0.011	0.011	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.039	-0.002	36.901	-0.234	-0.234	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.033	0.003	36.724	0.155	0.155	0.000	0.000	0.000	0.000
299	A	301	PRO	0	0.064	0.027	33.663	0.057	0.057	0.000	0.000	0.000	0.000
300	A	302	ALA	0	0.000	-0.006	34.368	0.154	0.154	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.842	0.901	36.002	-8.444	-8.444	0.000	0.000	0.000	0.000
302	A	304	ILE	0	0.010	0.012	31.245	0.140	0.140	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.826	-0.906	30.174	10.490	10.490	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.919	-0.960	32.025	8.451	8.451	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.798	-0.875	33.059	8.832	8.832	0.000	0.000	0.000	0.000
306	A	308	VAL	0	-0.044	-0.019	27.305	0.206	0.206	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.012	-0.010	29.908	0.234	0.234	0.000	0.000	0.000	0.000
308	A	310	THR	0	-0.031	-0.024	31.651	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	311	ILE	0	-0.016	-0.010	28.759	0.074	0.074	0.000	0.000	0.000	0.000
310	A	312	LEU	0	-0.075	-0.031	25.315	0.322	0.322	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.023	0.041	29.076	0.192	0.192	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.006	-0.004	32.084	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	315	PHE	0	-0.006	-0.015	25.044	0.042	0.042	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.001	-0.016	27.973	-0.126	-0.126	0.000	0.000	0.000	0.000
315	A	317	HIS	0	-0.036	-0.047	26.914	0.630	0.630	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.055	-0.014	26.076	0.112	0.112	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.712	-0.867	20.489	15.337	15.337	0.000	0.000	0.000	0.000
318	A	320	GLY	0	-0.029	0.007	20.736	0.631	0.631	0.000	0.000	0.000	0.000
319	A	321	HIS	0	0.011	0.006	21.099	-0.297	-0.297	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.035	0.023	18.183	0.781	0.781	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.044	0.029	20.778	-0.647	-0.647	0.000	0.000	0.000	0.000
322	A	324	ASN	0	0.075	0.044	22.057	0.079	0.079	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.020	-0.001	24.666	-0.490	-0.490	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.055	0.025	27.447	0.226	0.226	0.000	0.000	0.000	0.000
325	A	327	HIS	0	-0.053	-0.051	29.907	-0.125	-0.125	0.000	0.000	0.000	0.000
326	A	328	GLY	0	-0.041	-0.020	28.069	0.166	0.166	0.000	0.000	0.000	0.000
327	A	329	ILE	0	0.046	0.025	26.101	-0.398	-0.398	0.000	0.000	0.000	0.000
328	A	330	HIS	0	0.004	0.015	29.973	0.128	0.128	0.000	0.000	0.000	0.000
329	A	331	GLN	0	-0.065	-0.050	32.217	0.012	0.012	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.850	-0.944	33.250	8.371	8.371	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.050	0.005	31.100	-0.130	-0.130	0.000	0.000	0.000	0.000
332	A	334	PRO	0	0.058	0.026	32.107	0.186	0.186	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.012	-0.004	27.929	0.239	0.239	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.894	-0.957	28.124	9.975	9.975	0.000	0.000	0.000	0.000
335	A	337	HIS	0	-0.035	-0.023	29.667	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.001	0.013	26.377	0.097	0.097	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.018	0.007	25.172	0.383	0.383	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.012	0.004	26.110	0.217	0.217	0.000	0.000	0.000	0.000
339	A	341	PHE	0	0.013	-0.004	25.182	0.144	0.144	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.021	-0.034	21.247	0.236	0.236	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.875	-0.932	22.092	14.329	14.329	0.000	0.000	0.000	0.000
342	A	344	ALA	0	-0.009	0.002	24.605	0.042	0.042	0.000	0.000	0.000	0.000
343	A	345	VAL	0	0.010	-0.003	22.510	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	346	HIS	1	0.784	0.892	18.017	-15.633	-15.633	0.000	0.000	0.000	0.000
345	A	347	ARG	1	0.869	0.920	22.208	-11.081	-11.081	0.000	0.000	0.000	0.000
346	A	348	LEU	0	0.007	0.000	25.007	-0.161	-0.161	0.000	0.000	0.000	0.000
347	A	349	SER	0	-0.009	0.000	22.947	-0.062	-0.062	0.000	0.000	0.000	0.000
348	A	350	GLU	-1	-0.799	-0.875	22.648	12.396	12.396	0.000	0.000	0.000	0.000
349	A	351	GLN	0	-0.049	-0.019	23.803	-0.244	-0.244	0.000	0.000	0.000	0.000
350	A	352	TYR	0	-0.089	-0.039	25.921	-0.353	-0.353	0.000	0.000	0.000	0.000
351	A	353	HIS	1	0.845	0.922	21.504	-14.411	-14.411	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.814	0.897	23.138	-11.366	-11.366	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)