FMO DATABASE

FMODB ID: 7GQ8K

Calculation Name: 3LZC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZC

Chain ID: A

ChEMBL ID:

UniProt ID: O58832

Base Structure: X-ray

Registration Date: 2023-06-19

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5325092.639429
FMO2-HF: Nuclear repulsion	5192059.363711
FMO2-HF: Total energy	-133033.275717
FMO2-MP2: Total energy	-133427.198079

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:1:MET)

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

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.
-10.262	-11.162	10.502	-5.04	-4.562	-0.048

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.031

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	3	HIS	0	-0.072	-0.060	3.136	-0.876	1.834	-0.011	-1.314	-1.386	-0.001
4	A	4	GLU	-1	-0.760	-0.867	1.840	-8.962	-12.800	10.517	-3.702	-2.977	-0.047
5	A	5	ILE	0	0.027	0.016	5.278	-0.379	-0.424	-0.001	-0.004	0.050	0.000
6	A	6	PRO	0	0.028	0.021	4.320	0.038	0.183	-0.001	-0.018	-0.125	0.000
7	A	7	LYS	1	0.837	0.892	5.923	1.414	1.414	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.056	0.017	8.058	0.200	0.200	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.889	-0.939	4.789	-1.567	-1.487	-0.001	-0.001	-0.078	0.000
10	A	10	ILE	0	-0.017	-0.013	8.904	0.261	0.261	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.019	0.023	11.243	0.151	0.151	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.812	0.905	8.609	0.918	0.918	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.791	-0.865	11.468	-0.356	-0.356	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.000	0.002	14.299	0.085	0.085	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.880	0.932	16.615	0.468	0.468	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.796	0.875	13.181	0.371	0.371	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.058	-0.032	18.289	0.042	0.042	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.011	0.021	20.660	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.074	-0.034	20.135	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.888	0.934	21.713	0.227	0.227	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.784	0.858	23.979	0.202	0.202	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.012	-0.007	18.782	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.004	0.014	22.001	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.030	0.010	16.611	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.004	-0.006	19.397	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.059	0.019	17.411	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.000	0.016	17.104	0.041	0.041	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.835	-0.920	19.300	-0.153	-0.153	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.031	-0.013	17.648	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	0.001	12.474	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.794	0.884	16.159	0.216	0.216	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.983	1.001	17.264	0.299	0.299	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.835	-0.931	12.706	-0.520	-0.520	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.005	-0.015	14.166	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.875	-0.932	16.524	-0.387	-0.387	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.843	-0.896	12.772	-0.783	-0.783	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.081	-0.038	11.735	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.024	0.000	14.466	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.060	0.033	18.133	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.030	0.016	12.489	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.042	-0.025	14.457	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.822	-0.906	17.406	-0.294	-0.294	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.939	-0.969	17.761	-0.504	-0.504	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.084	-0.043	15.961	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.061	-0.032	19.122	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.079	-0.045	17.756	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.783	-0.848	21.292	-0.240	-0.240	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.018	-0.020	19.270	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.013	0.005	22.444	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.040	0.010	19.978	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.014	-0.024	22.860	0.023	0.023	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.062	0.029	24.448	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.937	-0.963	26.740	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.005	0.018	23.369	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.034	-0.019	21.148	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.001	-0.039	21.687	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.029	-0.025	20.906	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.059	0.040	18.858	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.040	-0.019	20.947	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.884	-0.942	23.901	-0.104	-0.104	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.031	22.314	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.039	0.027	23.767	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.714	-0.851	24.002	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.814	0.881	25.635	0.104	0.104	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.796	-0.900	27.980	-0.127	-0.127	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.047	0.019	24.933	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.840	0.910	26.897	0.122	0.122	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.050	-0.025	29.432	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.008	0.011	28.112	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.003	29.906	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.066	-0.009	24.283	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.785	-0.881	23.461	-0.224	-0.224	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.055	-0.038	20.026	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.043	-0.021	20.266	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.022	0.017	14.450	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.034	-0.019	16.282	0.051	0.051	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.032	0.015	12.720	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.025	0.006	13.604	0.084	0.084	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.775	0.887	14.845	0.298	0.298	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.042	0.015	13.479	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.016	14.702	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.033	0.003	17.393	0.041	0.041	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.832	0.892	20.790	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.024	0.002	23.343	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.018	0.028	24.257	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.026	-0.009	21.115	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.782	-0.867	25.570	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.004	0.010	23.314	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.009	0.002	20.320	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.013	0.001	18.149	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.018	0.013	12.676	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.056	-0.032	13.924	0.014	0.014	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.037	0.013	9.314	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.036	-0.015	9.433	0.035	0.035	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.017	0.013	9.766	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.008	-0.001	7.453	0.280	0.280	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.008	0.016	9.264	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.855	0.899	4.650	-0.533	-0.485	-0.001	-0.001	-0.046	0.000
99	A	99	VAL	0	-0.034	0.002	10.501	0.081	0.081	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.017	-0.025	13.793	0.110	0.110	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.012	-0.016	15.282	-0.106	-0.106	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.022	0.003	16.732	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.787	-0.866	18.329	0.472	0.472	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.019	0.019	20.957	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.036	-0.013	21.057	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.865	0.922	20.619	-0.468	-0.468	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.823	-0.885	25.492	0.192	0.192	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.050	-0.038	26.322	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.021	0.022	26.892	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.015	0.004	29.459	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.772	-0.867	31.357	0.121	0.121	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.005	-0.005	26.238	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.860	0.925	30.569	-0.217	-0.217	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.795	0.895	33.306	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.034	-0.019	29.686	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.018	0.005	33.759	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.889	0.942	32.405	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.815	0.908	29.960	-0.178	-0.178	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.023	0.026	26.754	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.053	-0.020	26.198	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.026	0.024	21.623	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.036	-0.026	21.984	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.024	-0.001	17.241	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.012	-0.014	18.553	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.024	-0.006	14.441	0.047	0.047	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.037	0.039	13.202	0.042	0.042	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.053	0.019	13.227	0.100	0.100	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.027	0.004	12.156	0.089	0.089	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.003	0.003	9.003	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.100	0.034	10.909	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.053	-0.012	13.443	-0.079	-0.079	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.799	0.915	11.532	-1.129	-1.129	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.753	-0.875	12.026	1.188	1.188	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.027	-0.010	16.240	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.784	0.870	18.842	-0.419	-0.419	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.926	-0.960	18.513	0.456	0.456	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.071	0.036	20.083	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.007	0.003	21.960	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.802	-0.900	23.476	0.308	0.308	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.051	-0.026	23.905	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.870	-0.928	25.863	0.220	0.220	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.025	-0.010	28.232	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.073	-0.039	27.465	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.785	-0.863	28.017	0.198	0.198	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.039	-0.018	22.733	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.042	-0.034	24.855	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.032	0.006	19.939	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.010	0.021	23.758	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.843	0.874	20.285	-0.210	-0.210	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.035	0.023	21.947	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.776	-0.882	24.541	0.074	0.074	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.062	-0.051	23.202	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.842	0.904	22.969	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.088	-0.027	19.948	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.022	0.010	15.791	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.009	-0.011	10.959	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.027	0.001	16.736	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.046	0.024	18.214	0.039	0.039	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.020	0.017	16.961	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.034	-0.012	19.515	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.000	-0.009	19.925	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.014	0.007	23.482	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.013	-0.005	26.595	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.080	-0.044	25.424	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.096	0.041	25.586	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.020	0.003	25.818	0.014	0.014	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.035	-0.008	21.793	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.034	0.019	25.158	0.015	0.015	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.750	0.881	27.939	-0.100	-0.100	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.018	0.004	27.735	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.965	0.972	30.854	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.027	0.006	31.333	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.840	-0.927	32.351	0.134	0.134	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.014	32.618	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.084	-0.031	27.293	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.093	0.055	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.035	-0.027	23.033	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.055	0.027	19.221	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.009	20.431	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.003	-0.009	21.216	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.023	-0.009	23.180	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.028	0.007	26.430	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.004	-0.004	28.152	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.041	0.016	23.594	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.045	0.032	26.375	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.023	0.019	28.690	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.012	0.003	30.132	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.009	-0.007	25.708	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.026	0.036	30.167	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.024	-0.020	33.648	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.039	-0.019	31.582	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.092	-0.072	31.162	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.803	0.876	34.376	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.853	0.955	32.281	-0.133	-0.133	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.879	0.927	35.190	-0.134	-0.134	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.023	-0.015	29.706	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.009	0.022	29.243	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.018	-0.013	27.178	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.038	0.005	24.133	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.753	-0.835	22.304	0.181	0.181	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.033	-0.022	18.425	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.046	-0.028	15.753	0.030	0.030	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.030	-0.052	20.551	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.841	0.912	23.676	-0.239	-0.239	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.022	0.039	25.284	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.009	-0.003	27.102	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.030	-0.021	29.590	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.010	-0.007	31.708	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.068	-0.030	30.786	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.746	-0.852	34.575	0.062	0.062	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.018	-0.005	36.712	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.789	-0.866	38.227	0.036	0.036	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.860	0.897	38.580	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.063	-0.029	36.549	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.066	0.018	39.912	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.897	0.939	42.011	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.898	0.949	39.956	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.778	0.872	39.282	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.054	0.024	43.167	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.004	0.000	46.637	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.032	-0.024	42.615	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.016	-0.003	44.576	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.011	0.006	47.672	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.916	0.960	47.726	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.008	0.010	48.505	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.001	-0.003	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.862	-0.929	53.676	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.053	-0.005	52.250	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.804	0.860	54.298	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.823	0.906	53.477	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.029	0.011	47.623	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.005	0.005	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.043	-0.027	42.747	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.008	0.001	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.005	0.000	37.265	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.010	-0.025	32.671	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.017	-0.011	33.646	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.790	0.902	28.676	0.092	0.092	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.824	0.878	26.870	0.115	0.115	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.020	0.020	26.906	0.010	0.010	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.016	-0.030	27.896	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.039	0.043	31.104	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.816	0.876	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.010	-0.005	36.061	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.005	-0.009	39.158	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.769	-0.857	38.853	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.023	0.017	40.537	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.947	0.965	42.199	0.013	0.013	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.729	0.837	42.029	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.049	0.017	42.829	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.010	-0.012	45.851	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.937	0.965	48.119	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.002	0.008	47.633	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.046	0.009	47.630	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.891	0.975	51.314	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.851	0.937	53.652	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	257	HIS	0	0.012	0.011	53.392	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.035	0.019	55.566	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.831	0.929	52.647	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.820	-0.889	54.072	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.013	0.002	49.306	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.917	0.956	48.219	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.004	0.009	42.169	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.007	0.003	42.302	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.012	0.002	38.972	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.001	0.026	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.100	0.067	31.574	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.803	-0.905	31.911	-0.084	-0.084	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.013	0.002	33.941	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.003	-0.010	35.737	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.048	0.005	37.889	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.017	0.002	40.439	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.832	0.904	35.550	0.067	0.067	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.045	-0.032	41.525	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.787	-0.864	44.843	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.024	0.011	47.237	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.044	-0.006	45.643	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.005	-0.010	50.489	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.055	-0.034	48.375	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.674	-0.826	50.670	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.020	0.012	47.761	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.029	-0.026	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.004	0.005	41.631	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.004	0.006	36.113	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.025	-0.018	37.647	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.043	0.008	33.703	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.021	0.004	28.963	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.027	0.023	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.880	0.911	26.103	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.002	0.002	31.936	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.004	-0.004	34.703	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.077	-0.030	34.379	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.830	-0.912	30.487	0.012	0.012	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.790	-0.867	33.984	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.023	-0.010	30.528	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.019	-0.006	37.083	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.030	-0.014	38.124	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.057	-0.047	37.632	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.875	0.940	42.216	0.018	0.018	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.861	0.955	45.492	0.020	0.020	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.010	0.010	45.260	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.008	0.009	40.325	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.008	-0.004	41.770	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.010	-0.007	37.060	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.002	-0.021	38.518	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.852	0.928	37.133	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.682	-0.789	40.895	0.019	0.019	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.003	0.007	43.720	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.781	-0.869	43.271	0.023	0.023	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.009	0.011	43.969	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.039	-0.010	47.763	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.077	-0.040	49.582	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.017	0.011	51.274	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.058	-0.035	48.946	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.728	0.834	41.332	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.880	-0.928	48.249	0.033	0.033	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.839	-0.890	44.423	0.052	0.052	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.053	-0.060	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.759	-0.853	38.221	0.048	0.048	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.045	0.015	31.456	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.787	-0.880	35.542	0.017	0.017	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.813	-0.901	30.220	0.076	0.076	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.062	-0.025	29.427	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.023	0.008	28.915	0.004	0.004	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.005	-0.002	28.009	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.009	0.021	28.912	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.044	0.012	27.352	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.802	0.883	19.514	-0.202	-0.202	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.781	-0.865	23.334	0.091	0.091	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.019	0.015	18.417	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.822	-0.889	16.102	0.269	0.269	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.756	-0.850	13.014	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.029	0.024	8.660	0.120	0.120	0.000	0.000	0.000	0.000
334	A	334	PHE	0	-0.001	-0.015	7.618	-0.195	-0.195	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.061	0.021	5.621	0.485	0.485	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.020	0.001	6.229	0.062	0.062	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.048	-0.043	8.672	0.205	0.205	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.037	0.018	11.906	-0.080	-0.080	0.000	0.000	0.000	0.000
339	A	339	HIS	1	0.806	0.900	15.264	0.118	0.118	0.000	0.000	0.000	0.000
340	A	340	SER	0	0.071	0.031	18.804	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.037	-0.024	22.439	0.022	0.022	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.881	0.931	26.075	0.083	0.083	0.000	0.000	0.000	0.000

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