FMO DATABASE

FMODB ID: GNMK1

Calculation Name: 3BZG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q746K1

Base Structure: X-ray

Registration Date: 2023-06-21

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3924899.064581
FMO2-HF: Nuclear repulsion	3817443.462921
FMO2-HF: Total energy	-107455.601659
FMO2-MP2: Total energy	-107775.786229

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.
-15.054	-10.173	5.767	-2.045	-8.604	-0.008

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 : -0.001 / q_NPA : 0.008

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	ARG	1	0.834	0.909	3.885	-2.105	-0.212	-0.018	-1.035	-0.839	0.000
4	A	4	LEU	0	0.042	0.023	6.816	-0.378	-0.378	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.052	0.014	10.222	0.173	0.173	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.030	-0.008	13.875	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.039	-0.002	17.259	0.056	0.056	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.039	-0.003	20.384	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.848	-0.910	23.345	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.025	0.004	20.890	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.047	-0.036	23.671	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.044	-0.028	22.882	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.048	-0.016	23.711	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.005	0.011	26.830	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.059	-0.009	25.981	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.006	-0.043	26.787	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.007	-0.010	25.359	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.036	-0.002	28.129	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.774	0.905	30.197	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.045	0.013	33.794	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.057	-0.020	36.573	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.967	0.964	36.337	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	0.001	42.669	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.041	0.018	46.059	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.007	-0.011	48.640	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.013	0.008	42.736	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.037	0.013	46.619	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.759	-0.868	44.368	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.897	-0.953	43.705	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.882	0.945	43.158	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	-0.004	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.900	0.942	39.169	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.898	-0.945	38.671	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.810	0.889	37.067	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.039	0.020	34.617	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.056	0.039	33.716	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.819	-0.899	33.745	0.035	0.035	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.063	-0.030	30.666	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.015	0.017	29.235	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.878	0.936	29.040	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.782	-0.880	27.995	0.054	0.054	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.054	0.030	23.112	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.760	-0.822	24.092	0.183	0.183	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.795	0.877	24.373	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.004	-0.003	20.730	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.008	0.010	19.644	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.856	0.911	19.370	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.017	0.018	18.581	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.020	0.000	16.045	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.001	0.008	15.463	0.032	0.032	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.909	-0.941	16.023	0.219	0.219	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.736	0.851	16.105	-0.128	-0.128	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.013	0.028	11.963	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.034	-0.011	11.016	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.031	0.021	10.156	0.062	0.062	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.032	-0.004	10.190	0.044	0.044	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.005	0.002	14.095	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.753	0.872	17.739	0.079	0.079	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.075	0.027	20.333	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.017	-0.020	23.768	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.039	-0.013	26.739	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.042	-0.015	29.127	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.018	0.024	27.516	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.042	0.027	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.022	-0.016	34.026	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.055	-0.040	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.080	0.050	34.694	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.042	-0.034	35.047	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.032	-0.011	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.053	0.010	40.526	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.039	-0.025	43.740	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.068	-0.020	38.665	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.020	-0.007	42.581	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.002	-0.010	38.937	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.828	-0.919	40.082	0.089	0.089	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.016	-0.010	32.372	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.848	-0.905	35.119	0.118	0.118	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.072	0.034	36.357	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.099	-0.048	38.675	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.003	-0.011	33.511	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.909	-0.935	33.228	0.146	0.146	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.925	-0.952	32.504	0.144	0.144	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.922	-0.982	31.346	0.128	0.128	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.003	-0.020	28.760	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.072	0.048	27.764	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.844	0.893	27.502	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.016	25.853	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.040	0.010	23.577	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.062	-0.036	22.623	0.044	0.044	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.036	-0.012	22.497	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.007	0.010	19.514	0.034	0.034	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.882	0.954	18.010	-0.303	-0.303	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.022	-0.001	17.858	0.076	0.076	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.060	-0.042	17.244	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.014	0.011	13.933	0.047	0.047	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.093	-0.060	13.236	0.065	0.065	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.751	0.854	11.499	-0.807	-0.807	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.023	0.007	15.505	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.052	-0.042	17.990	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.016	0.022	19.946	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.057	-0.031	20.497	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.028	0.021	23.657	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.004	0.006	26.886	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.004	-0.018	28.451	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.005	-0.012	29.362	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.022	0.025	29.831	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.020	-0.030	30.343	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.104	0.051	30.060	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.046	0.027	32.372	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.039	-0.008	33.803	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.059	-0.033	36.435	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.848	-0.919	39.600	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.040	-0.002	40.267	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.773	-0.871	41.447	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.062	-0.025	36.403	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.020	0.017	36.256	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.951	-0.964	36.806	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.860	0.914	37.879	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.044	-0.044	33.083	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.017	0.005	33.047	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.006	0.016	34.251	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.801	-0.888	31.182	0.048	0.048	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.018	-0.014	27.981	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.849	0.889	30.040	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.039	-0.014	31.402	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.002	-0.023	27.154	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.017	-0.009	26.942	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.800	0.877	28.030	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.028	0.003	27.423	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.034	-0.024	22.295	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.047	-0.045	25.315	0.036	0.036	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.003	0.013	27.585	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.077	-0.015	24.159	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.017	0.008	24.547	0.028	0.028	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.034	-0.019	20.940	0.048	0.048	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.829	-0.914	20.133	0.346	0.346	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.963	-0.979	14.440	0.801	0.801	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.017	16.711	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.070	-0.045	16.270	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.005	-0.001	19.553	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.029	-0.018	18.437	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.045	0.019	21.369	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.058	-0.029	21.621	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.045	0.011	23.875	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.002	0.020	26.784	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.020	-0.014	29.374	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.012	32.316	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.012	-0.028	33.696	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.027	0.026	36.914	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.832	-0.930	36.183	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.867	0.931	27.944	0.130	0.130	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.018	0.004	32.643	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.863	0.904	34.117	0.039	0.039	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.016	0.033	33.293	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.014	0.013	27.611	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.920	0.950	31.359	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.937	0.971	33.962	0.034	0.034	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.025	0.002	26.357	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.017	-0.012	28.773	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.948	-0.982	31.151	0.017	0.017	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.043	-0.029	34.342	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.006	-0.003	28.146	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.904	0.953	30.370	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.001	0.008	32.158	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.823	-0.874	31.435	0.075	0.075	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.913	-0.959	30.517	0.149	0.149	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.770	-0.841	29.095	0.165	0.165	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.012	-0.021	27.659	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.013	-0.014	26.056	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.855	0.950	24.170	-0.243	-0.243	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.020	-0.037	21.747	0.040	0.040	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.053	0.000	21.352	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.020	0.009	18.042	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.011	-0.010	19.805	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.763	-0.893	17.565	-0.183	-0.183	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.035	-0.004	17.058	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.744	-0.872	20.121	-0.158	-0.158	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.863	-0.950	22.501	-0.220	-0.220	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.857	0.924	23.678	0.128	0.128	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.091	-0.038	26.471	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.024	-0.020	24.364	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.071	0.047	21.337	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.062	0.006	15.579	0.026	0.026	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.782	-0.862	18.913	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.861	-0.928	20.992	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.012	0.002	20.016	0.028	0.028	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.012	0.002	16.628	0.029	0.029	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.951	0.995	20.604	0.105	0.105	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.033	-0.021	24.275	0.018	0.018	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.001	-0.008	20.613	0.017	0.017	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.924	-0.956	22.646	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.053	-0.020	23.775	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.064	-0.039	25.554	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.001	0.026	23.925	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.032	-0.011	21.707	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.032	-0.001	16.203	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.014	-0.005	15.785	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.026	-0.005	14.142	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.009	-0.005	12.001	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.824	-0.892	13.184	-0.413	-0.413	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.068	-0.009	11.146	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.062	-0.008	14.194	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	HIS	1	0.807	0.881	17.639	0.263	0.263	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.010	0.013	15.651	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.031	-0.021	17.330	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.087	-0.039	18.740	0.034	0.034	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.058	-0.028	21.172	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.015	0.021	19.293	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.010	-0.002	20.126	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.799	0.868	22.206	0.195	0.195	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.014	0.009	16.667	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.027	0.011	14.793	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.038	0.014	10.570	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.911	-0.958	8.915	-1.131	-1.131	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.778	-0.855	10.506	-0.517	-0.517	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.020	-0.012	13.281	0.082	0.082	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.009	-0.014	7.160	0.110	0.110	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.818	0.876	9.214	0.700	0.700	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.028	-0.011	10.529	0.161	0.161	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.017	0.018	12.316	0.091	0.091	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.020	-0.009	5.306	0.082	0.082	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.002	-0.004	10.943	0.189	0.189	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.049	-0.022	13.419	0.053	0.053	0.000	0.000	0.000	0.000
224	A	224	TRP	0	-0.022	-0.017	12.794	0.084	0.084	0.000	0.000	0.000	0.000
225	A	225	ARG	1	1.000	1.014	14.636	-0.435	-0.435	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.000	-0.009	13.162	0.094	0.094	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.858	0.913	4.346	-4.683	-4.521	-0.001	-0.034	-0.127	0.000
228	A	228	PRO	0	0.082	0.051	8.138	-0.181	-0.181	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.889	0.969	9.508	-0.177	-0.177	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.010	0.009	8.092	-0.104	-0.104	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.013	-0.005	11.045	0.119	0.119	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.035	0.031	10.198	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.029	0.018	13.445	0.080	0.080	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.005	-0.031	16.576	-0.064	-0.064	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.030	0.014	18.811	0.043	0.043	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.843	-0.941	22.086	-0.214	-0.214	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.006	-0.004	24.468	0.013	0.013	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.931	0.969	27.019	0.200	0.200	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.875	0.955	28.469	0.171	0.171	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.998	1.003	28.913	0.127	0.127	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.063	0.016	26.419	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.058	0.030	23.295	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.106	-0.035	23.787	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.096	0.049	20.597	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.002	-0.002	21.114	0.034	0.034	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.025	-0.013	21.832	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.896	0.945	18.313	0.307	0.307	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.033	0.026	13.518	0.015	0.015	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.058	-0.037	16.729	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.953	0.966	14.085	0.547	0.547	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.828	-0.928	13.709	-0.743	-0.743	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.758	-0.829	13.915	-0.735	-0.735	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.019	0.003	7.101	-0.229	-0.229	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.895	-0.952	9.337	-1.837	-1.837	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.840	0.912	9.361	0.527	0.527	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.015	-0.003	6.791	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.029	-0.024	4.446	-0.764	-0.596	-0.001	-0.013	-0.154	0.000
258	A	258	SER	0	-0.037	-0.030	4.605	-1.047	-0.949	-0.001	-0.004	-0.094	0.000
259	A	259	ALA	0	-0.047	-0.009	6.820	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.031	-0.008	2.390	-0.400	0.245	1.360	-0.467	-1.538	-0.003
261	A	261	PRO	0	0.021	0.023	3.715	-1.437	-0.965	0.013	-0.169	-0.316	-0.001
262	A	262	GLY	0	-0.005	-0.008	2.687	-0.672	0.061	0.416	-0.351	-0.799	-0.001
263	A	263	PRO	0	-0.003	-0.033	2.483	-2.871	-0.928	3.947	-1.698	-4.192	-0.003
264	A	264	ALA	0	0.011	0.019	3.297	-0.707	-1.940	0.052	1.726	-0.545	0.000
265	A	265	ASP	-1	-0.776	-0.841	5.807	1.703	1.703	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.010	-0.005	6.966	-0.223	-0.223	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.066	-0.007	9.491	0.087	0.087	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.012	-0.002	12.224	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.802	-0.879	14.389	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.022	0.005	17.857	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.778	0.871	19.926	0.227	0.227	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.001	0.000	21.970	0.025	0.025	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.825	0.910	20.361	0.083	0.083	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.702	-0.809	17.885	-0.103	-0.103	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.051	-0.036	17.882	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.049	-0.031	18.522	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.030	0.019	12.875	-0.051	-0.051	0.000	0.000	0.000	0.000

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