FMO DATABASE

FMODB ID: M34KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5313421.254289
FMO2-HF: Nuclear repulsion	5180388.758503
FMO2-HF: Total energy	-133032.495787
FMO2-MP2: Total energy	-133426.410235

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.
-15.467	-9.322	1.64	-3.579	-4.206	-0.038

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 : -0.023 / q_NPA : -0.035

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	-0.070	-0.055	3.293	-0.518	1.806	0.044	-0.905	-1.463	-0.001
4	A	4	GLU	-1	-0.887	-0.942	2.351	-15.275	-11.681	1.598	-2.656	-2.536	-0.037
5	A	5	ILE	0	0.010	0.003	5.586	-0.636	-0.636	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.043	0.028	4.520	0.103	0.228	-0.001	-0.016	-0.108	0.000
7	A	7	LYS	1	0.854	0.907	6.247	1.801	1.801	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.056	0.020	8.037	0.263	0.263	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.886	-0.928	4.870	-1.983	-1.881	-0.001	-0.002	-0.099	0.000
10	A	10	ILE	0	0.002	-0.005	8.707	0.353	0.353	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.019	0.014	11.220	0.193	0.193	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.839	0.920	8.469	1.301	1.301	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.799	-0.879	11.765	-0.463	-0.463	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.003	0.007	14.566	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.899	0.948	16.629	0.587	0.587	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.767	0.855	13.368	0.517	0.517	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.041	-0.027	18.774	0.050	0.050	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.005	0.017	20.835	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.061	-0.026	20.265	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.882	0.933	21.711	0.280	0.280	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.787	0.872	23.925	0.247	0.247	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.003	0.004	18.771	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.005	0.014	22.023	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.015	0.005	16.892	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.032	0.014	19.763	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.045	0.016	18.333	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.010	0.002	17.612	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.824	-0.913	19.850	-0.191	-0.191	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.039	-0.023	18.298	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.011	13.264	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.813	0.906	16.713	0.253	0.253	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.999	0.992	17.672	0.336	0.336	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.842	-0.928	12.794	-0.655	-0.655	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.039	-0.033	14.721	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.891	-0.941	16.885	-0.460	-0.460	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.823	-0.873	13.258	-0.876	-0.876	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.069	-0.043	12.074	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.010	-0.003	14.671	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.073	0.041	18.395	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.014	0.002	12.843	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.027	-0.029	14.344	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.827	-0.907	17.492	-0.344	-0.344	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.958	-0.970	17.722	-0.577	-0.577	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.106	-0.058	16.429	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.063	-0.041	19.734	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.050	-0.020	17.937	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.808	-0.874	21.863	-0.280	-0.280	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.015	-0.015	19.535	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.012	0.005	22.687	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.040	0.013	20.149	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.019	-0.027	23.032	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.045	0.019	24.423	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.925	-0.952	27.095	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.016	0.002	24.119	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.021	-0.011	21.539	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.030	-0.054	23.044	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.016	-0.018	21.082	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.048	0.035	18.861	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.057	-0.033	20.959	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.887	-0.952	23.882	-0.130	-0.130	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.003	0.031	22.424	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.033	0.025	23.779	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.714	-0.853	24.500	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.902	0.944	26.082	0.127	0.127	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.856	-0.936	28.099	-0.168	-0.168	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.035	0.013	25.120	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.844	0.915	27.089	0.158	0.158	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.053	-0.025	29.758	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.013	0.003	28.499	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.019	0.008	30.261	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.075	-0.009	24.601	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.799	-0.890	23.568	-0.274	-0.274	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.042	-0.034	20.077	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.050	-0.020	20.552	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.029	0.013	14.744	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.029	-0.020	16.660	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.039	0.015	13.060	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.014	0.006	13.815	0.099	0.099	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.788	0.886	14.981	0.364	0.364	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.043	0.014	13.461	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.011	-0.002	14.978	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.020	0.015	17.526	0.048	0.048	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.855	0.914	20.885	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.024	-0.001	23.526	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.010	0.020	24.742	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.000	-0.003	21.402	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.816	-0.898	25.824	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.004	0.006	23.544	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.014	0.009	20.837	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.030	-0.008	18.262	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.035	0.020	12.932	0.038	0.038	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.063	-0.030	14.200	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.037	0.009	9.552	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.030	-0.006	9.518	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.026	0.024	9.730	-0.230	-0.230	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.003	-0.005	7.066	0.357	0.357	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.002	0.016	9.919	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.972	0.963	5.988	-0.459	-0.459	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.042	-0.003	11.132	0.166	0.166	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.007	-0.007	14.065	0.093	0.093	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.017	-0.015	14.838	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.028	0.007	16.948	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.797	-0.876	18.089	0.525	0.525	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.027	0.019	20.984	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.020	-0.007	20.938	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.873	0.920	20.605	-0.514	-0.514	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.831	-0.887	25.397	0.205	0.205	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.069	-0.044	26.497	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.037	0.023	26.760	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.012	0.003	29.414	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.765	-0.876	31.383	0.132	0.132	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.004	-0.007	26.172	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.903	0.946	30.491	-0.235	-0.235	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.779	0.896	33.004	-0.142	-0.142	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.026	-0.014	29.749	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.005	0.014	33.734	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.898	0.939	32.299	-0.177	-0.177	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.830	0.904	29.642	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.007	0.009	26.554	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.048	-0.016	26.286	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.014	0.026	21.499	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.043	-0.029	21.748	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.022	0.000	16.895	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.001	-0.003	18.527	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.032	-0.005	14.656	0.050	0.050	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.010	0.018	13.085	0.038	0.038	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.051	0.022	12.945	0.077	0.077	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.004	0.017	11.750	0.108	0.108	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.017	-0.017	8.696	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.082	0.055	10.686	0.033	0.033	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.055	-0.013	13.232	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.843	0.927	11.255	-1.192	-1.192	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.783	-0.900	11.342	1.378	1.378	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.018	-0.003	15.628	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.809	0.885	18.351	-0.469	-0.469	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.922	-0.962	17.734	0.501	0.501	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.039	0.020	19.640	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.018	-0.005	21.417	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.796	-0.893	22.649	0.350	0.350	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.056	-0.011	23.383	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.867	-0.933	25.342	0.248	0.248	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.051	-0.029	27.782	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.088	-0.039	26.973	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.780	-0.866	27.769	0.212	0.212	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.004	-0.003	22.308	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.059	-0.030	24.888	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.031	0.000	19.572	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.014	0.018	23.377	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.877	0.898	20.419	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.043	0.026	21.761	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.784	-0.884	24.179	0.067	0.067	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.032	-0.038	23.391	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.836	0.902	23.121	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.102	-0.034	19.791	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.040	0.017	15.630	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.013	-0.014	11.126	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.015	0.000	16.709	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.055	0.024	17.900	0.046	0.046	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.016	0.020	17.353	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.029	-0.011	19.330	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.007	-0.009	19.964	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.022	0.011	23.291	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.022	-0.013	26.327	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.063	-0.042	25.393	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.081	0.028	25.446	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.020	0.000	25.762	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.051	-0.011	21.504	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.033	0.008	24.861	0.018	0.018	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.772	0.891	27.579	-0.094	-0.094	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.027	0.016	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.944	0.968	30.438	-0.145	-0.145	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.033	-0.011	30.821	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.868	-0.922	32.318	0.143	0.143	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.015	32.393	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.054	-0.016	27.372	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.058	0.030	24.240	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.019	-0.025	22.852	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.053	0.028	19.186	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	-0.003	20.411	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.008	-0.011	21.598	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.040	-0.017	23.774	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.033	0.006	26.729	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.014	-0.017	27.956	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.026	0.014	23.148	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.034	0.035	26.357	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.030	0.015	28.620	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.021	0.004	30.251	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.009	-0.004	25.776	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.037	0.033	30.155	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.046	-0.020	33.517	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.033	-0.005	31.737	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.080	-0.066	30.970	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.804	0.881	34.206	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.869	0.959	32.359	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.863	0.918	34.718	-0.139	-0.139	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	-0.009	29.276	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.005	0.027	29.176	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.041	-0.032	27.040	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.032	0.005	24.141	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.739	-0.828	23.246	0.176	0.176	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.028	-0.017	18.560	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.026	-0.012	16.766	0.035	0.035	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.031	-0.053	21.354	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.822	0.902	23.457	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.012	0.035	25.373	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.008	-0.007	27.365	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.021	-0.016	29.765	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.016	-0.005	31.605	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.047	-0.022	30.673	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.752	-0.863	34.415	0.062	0.062	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.002	-0.012	36.561	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.788	-0.869	38.094	0.035	0.035	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.855	0.896	38.144	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.059	-0.026	36.418	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.064	0.015	39.548	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.902	0.945	41.677	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.927	0.961	40.043	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.776	0.865	39.156	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.064	0.034	43.034	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.002	0.009	46.567	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.038	-0.023	43.067	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.030	0.007	44.507	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.000	0.004	47.682	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.935	0.967	47.670	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.012	0.000	48.412	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.022	-0.019	50.560	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.868	-0.927	53.486	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.064	-0.015	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.852	0.886	54.056	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.783	0.901	53.373	0.019	0.019	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.035	0.008	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.005	0.008	46.626	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.033	42.979	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.013	0.004	38.692	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.002	0.003	37.660	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.010	-0.024	33.228	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.015	-0.016	33.989	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.802	0.905	28.954	0.118	0.118	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.828	0.883	27.501	0.147	0.147	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.026	0.015	26.999	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.054	-0.052	28.040	0.021	0.021	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.023	30.890	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.824	0.891	33.569	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.048	0.020	36.389	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.007	-0.009	39.549	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.763	-0.867	38.692	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.017	0.019	40.495	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.950	0.950	42.120	0.026	0.026	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.753	0.856	42.179	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.060	0.030	42.819	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.016	0.000	45.903	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.933	0.959	48.282	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.001	0.002	47.722	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.043	0.009	47.820	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.937	0.982	51.395	0.017	0.017	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.845	0.944	53.704	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	HIS	0	0.006	-0.003	53.386	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.011	55.711	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.891	0.971	52.864	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.812	-0.898	54.500	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.026	-0.018	49.356	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.916	0.956	48.362	0.027	0.027	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.006	0.004	42.334	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.029	-0.014	42.795	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.013	0.005	39.317	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.010	0.017	37.779	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.091	0.045	31.934	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.816	-0.890	31.789	-0.112	-0.112	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.005	-0.003	34.145	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.001	-0.017	35.837	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.106	0.042	38.314	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.011	0.012	41.154	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.888	0.938	36.508	0.085	0.085	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.074	-0.055	41.888	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.866	-0.922	45.270	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.021	0.022	47.814	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.067	-0.027	45.616	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.002	-0.013	50.613	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.031	-0.017	48.556	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.672	-0.822	50.755	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.029	0.014	47.958	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.028	-0.018	43.391	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.010	0.012	41.686	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.001	0.008	36.419	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.020	-0.008	37.675	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.039	-0.003	33.704	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	CYS	0	0.009	0.021	28.855	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.035	0.021	30.881	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.916	0.930	26.036	0.010	0.010	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.009	0.004	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.018	-0.006	34.527	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.060	-0.031	34.153	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.856	-0.924	30.861	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.779	-0.880	34.407	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.029	-0.015	31.226	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.036	-0.012	37.598	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.049	-0.019	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	TRP	0	-0.058	-0.034	37.845	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.911	0.962	42.637	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.870	0.953	45.785	0.029	0.029	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.018	0.007	45.247	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.002	0.017	40.522	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.018	-0.017	41.905	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.004	-0.019	37.038	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.041	-0.004	38.505	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.848	0.926	37.322	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.662	-0.789	40.870	0.012	0.012	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.011	0.008	43.564	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.790	-0.880	43.672	0.016	0.016	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.004	0.017	43.754	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.006	0.024	47.788	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.123	-0.063	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.037	0.020	51.357	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.060	-0.043	49.076	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.751	0.867	41.909	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.895	-0.941	47.791	0.031	0.031	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.834	-0.891	44.452	0.050	0.050	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.075	-0.068	38.117	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.789	-0.884	38.956	0.046	0.046	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.012	0.005	31.394	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.825	-0.900	35.542	0.009	0.009	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.795	-0.884	30.204	0.071	0.071	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.045	-0.024	29.064	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.001	0.003	28.990	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.009	0.014	27.710	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.012	0.011	28.646	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.022	0.000	27.357	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.798	0.887	19.424	-0.199	-0.199	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.812	-0.893	23.674	0.075	0.075	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.005	0.002	18.623	0.008	0.008	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.826	-0.895	15.908	0.288	0.288	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.763	-0.857	13.311	-0.051	-0.051	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.025	0.018	9.061	0.128	0.128	0.000	0.000	0.000	0.000
334	A	334	PHE	0	-0.014	-0.022	7.255	-0.176	-0.176	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.078	0.028	5.591	0.486	0.486	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.031	-0.003	6.560	0.104	0.104	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.037	-0.030	9.310	0.174	0.174	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.030	0.015	12.491	-0.085	-0.085	0.000	0.000	0.000	0.000
339	A	339	HIS	1	0.795	0.891	15.694	0.166	0.166	0.000	0.000	0.000	0.000
340	A	340	SER	0	0.053	0.021	19.100	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.041	-0.010	22.718	0.023	0.023	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.919	0.947	26.256	0.115	0.115	0.000	0.000	0.000	0.000

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