FMO DATABASE

FMODB ID: 1NRYZ

Calculation Name: 2HK8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HK8

Chain ID: A

ChEMBL ID:

UniProt ID: O67049

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3603208.635085
FMO2-HF: Nuclear repulsion	3501368.432064
FMO2-HF: Total energy	-101840.203021
FMO2-MP2: Total energy	-102145.342678

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.
-2.656	2.12	0.242	-1.628	-3.392	-0.003

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 : -0.017 / q_NPA : -0.020

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	ASN	0	0.035	0.021	3.812	-1.627	0.185	-0.002	-0.772	-1.038	0.001
4	A	4	ALA	0	0.000	-0.012	6.295	0.518	0.518	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.021	0.014	7.923	0.118	0.118	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.085	-0.055	4.244	-0.243	0.057	0.011	-0.066	-0.246	0.000
7	A	7	GLN	0	-0.018	-0.007	6.812	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.018	0.002	7.607	0.397	0.397	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.009	0.012	9.663	-0.154	-0.154	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.059	0.007	10.979	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.061	0.007	13.068	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.033	0.024	16.185	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.013	-0.035	19.165	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.006	0.021	21.919	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.023	-0.001	23.207	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.044	-0.010	18.010	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.905	0.954	17.190	-0.252	-0.252	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.010	0.001	17.961	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.015	0.005	16.447	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.084	0.024	15.561	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.007	-0.004	14.129	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.006	-0.009	10.290	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.020	0.038	9.286	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.072	0.031	10.050	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.013	-0.007	10.488	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.003	-0.020	5.351	0.269	0.269	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.022	0.007	6.609	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.012	-0.012	8.889	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.009	0.006	5.156	-0.280	-0.152	0.000	-0.013	-0.116	0.000
30	A	30	ARG	1	0.945	0.966	4.876	0.194	0.194	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.034	-0.022	6.339	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.013	-0.007	9.648	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.004	0.016	6.362	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.049	-0.019	6.826	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.037	0.052	3.596	-0.126	0.735	0.028	-0.269	-0.620	-0.001
36	A	36	ALA	0	-0.021	-0.029	4.203	-0.771	-0.485	0.015	-0.090	-0.211	0.000
37	A	37	VAL	0	0.018	0.020	3.098	0.281	1.670	0.190	-0.418	-1.161	-0.003
38	A	38	TYR	0	0.004	-0.019	5.584	-0.286	-0.286	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.006	-0.010	7.897	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.000	0.011	10.668	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.019	-0.017	12.896	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.811	-0.949	16.994	0.170	0.170	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.005	0.011	19.609	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.017	-0.025	22.903	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.000	-0.009	26.589	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.853	-0.930	28.772	0.090	0.090	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.971	-0.972	26.346	0.141	0.141	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.018	0.024	24.552	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.999	0.985	25.511	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	50	LYS	1	1.003	0.999	26.033	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.029	0.021	21.510	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.022	-0.015	21.717	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.889	-0.964	22.790	0.108	0.108	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.007	0.008	21.628	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.002	-0.007	16.383	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.927	0.987	18.710	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.033	-0.016	20.699	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.066	-0.050	16.187	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.896	0.961	15.952	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	0.016	14.025	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.921	0.963	12.472	-0.245	-0.245	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.024	0.004	14.516	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.034	-0.006	14.795	0.059	0.059	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.033	0.015	16.510	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.003	-0.002	18.299	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.014	-0.010	20.693	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.004	0.031	22.997	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.005	-0.006	24.776	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.072	0.008	23.735	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.843	0.921	23.642	-0.132	-0.132	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.884	-0.951	27.135	0.081	0.081	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.946	-0.975	29.231	0.101	0.101	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.008	0.000	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.017	-0.013	27.945	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.044	-0.026	30.068	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	-0.003	27.422	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.060	-0.004	25.487	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.846	-0.912	27.448	0.078	0.078	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.013	-0.013	27.617	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.021	-0.013	28.186	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.828	-0.916	27.591	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.846	-0.943	30.252	0.044	0.044	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.012	0.004	29.880	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.001	0.004	28.580	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.865	0.941	30.593	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.939	-0.973	33.811	0.044	0.044	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.021	0.014	30.454	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.038	-0.010	33.262	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.012	-0.024	28.852	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.005	0.030	24.365	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.012	0.017	22.173	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.010	0.024	19.279	0.027	0.027	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.037	0.015	19.856	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.917	0.983	18.209	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.019	-0.009	17.860	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.923	-0.976	18.821	0.069	0.069	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.014	0.007	21.237	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.038	-0.019	22.258	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.910	0.970	23.816	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.001	-0.005	23.226	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.024	-0.006	23.289	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.011	0.005	23.454	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.021	-0.019	23.010	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.022	-0.028	24.964	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.016	-0.021	21.118	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.841	-0.935	24.280	0.116	0.116	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.020	0.007	25.787	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.007	0.021	25.228	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.009	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.026	-0.019	25.478	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.027	0.019	28.574	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.841	0.931	24.085	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.068	-0.035	26.563	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.079	0.030	28.178	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.981	1.004	30.893	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.073	-0.030	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.080	-0.042	31.811	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.071	-0.033	34.997	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.038	-0.004	36.158	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.859	-0.931	37.294	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.022	-0.033	36.792	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.976	0.999	39.873	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.946	-0.987	42.597	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.858	0.964	41.342	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.015	0.018	43.684	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.016	-0.026	38.435	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.012	0.025	41.464	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.025	-0.012	36.675	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.023	0.005	37.539	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.019	0.002	36.575	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.019	0.003	37.455	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.068	-0.041	34.847	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.102	0.042	31.749	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.035	-0.019	29.808	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.015	0.004	30.729	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.898	0.949	32.452	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.024	0.014	29.551	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.021	0.015	31.099	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.005	-0.006	33.026	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.017	0.006	33.186	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.010	-0.006	32.318	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.003	-0.007	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.008	0.012	37.366	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.927	0.980	34.302	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.971	-0.993	35.023	0.032	0.032	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.023	-0.019	38.807	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.008	0.025	40.405	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.925	0.974	42.265	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.001	-0.009	39.990	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.026	0.009	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.018	-0.006	39.372	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.076	0.052	40.607	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.049	-0.041	39.606	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.978	0.990	38.943	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.042	0.025	42.990	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	1.036	1.003	44.107	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.874	-0.929	45.303	0.043	0.043	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.876	0.940	36.996	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.036	0.013	42.028	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.033	0.012	43.266	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.950	0.969	42.722	-0.049	-0.049	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.003	-0.001	37.631	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.023	0.010	41.675	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.051	-0.024	44.552	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.837	0.929	40.035	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.025	0.022	36.558	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.024	0.023	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.070	-0.022	41.384	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.927	-0.966	44.964	0.028	0.028	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.041	-0.020	45.602	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.028	0.020	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.049	-0.042	47.330	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.028	-0.019	47.315	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.063	0.022	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.797	-0.932	45.878	0.037	0.037	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.919	-0.943	48.767	0.030	0.030	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.015	-0.032	46.509	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.027	0.029	44.110	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.908	-0.967	47.106	0.027	0.027	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.844	0.932	49.282	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.035	-0.005	43.199	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.020	0.006	43.755	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.010	0.002	37.710	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.029	0.017	38.899	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.013	0.002	33.702	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.040	0.050	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.044	-0.046	32.105	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.088	-0.071	32.298	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.007	-0.018	31.110	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.007	0.008	32.139	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.025	0.006	33.427	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.081	-0.046	27.226	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.908	0.960	29.854	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.929	-0.955	32.636	0.070	0.070	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.893	-0.965	35.028	0.062	0.062	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.891	-0.928	34.410	0.072	0.072	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.034	-0.020	37.651	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.918	-0.977	39.661	0.046	0.046	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.050	-0.032	36.527	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.001	-0.007	40.438	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.093	0.047	43.878	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.024	0.031	38.079	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.883	-0.939	43.963	0.033	0.033	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.098	-0.051	46.944	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.021	0.009	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.842	0.918	44.997	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.987	0.983	44.271	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.931	-0.971	43.888	0.026	0.026	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.041	0.036	41.864	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.045	-0.014	36.840	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.005	-0.016	36.236	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.016	0.003	31.336	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.779	-0.876	31.375	0.070	0.070	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.026	0.008	27.981	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.041	-0.008	26.877	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.005	-0.012	22.311	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.967	0.994	24.794	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.888	-0.949	26.941	0.052	0.052	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.009	-0.020	30.402	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.937	0.948	32.887	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.017	0.014	35.493	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.018	0.009	31.426	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.900	0.961	32.989	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	224	LYS	1	1.000	0.993	36.883	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.008	0.007	38.003	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.962	0.977	33.853	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.973	-0.978	38.803	0.037	0.037	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.819	0.935	41.877	-0.033	-0.033	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.040	-0.027	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.032	0.003	40.729	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.904	0.951	37.033	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.016	0.015	32.795	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.002	-0.012	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.850	-0.922	26.460	0.075	0.075	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.043	-0.001	26.275	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.050	-0.008	19.784	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.022	0.005	21.992	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.010	0.025	23.075	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.014	-0.008	18.986	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.026	0.026	17.100	0.015	0.015	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.031	0.007	18.902	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.038	-0.026	18.251	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.024	0.024	17.064	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.016	-0.009	16.717	0.018	0.018	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.881	-0.962	17.743	0.071	0.071	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.005	0.015	17.217	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.008	-0.019	10.662	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.935	0.979	15.761	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.046	0.002	18.578	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.106	-0.075	13.811	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.014	-0.025	12.144	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.029	0.009	15.541	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.050	-0.028	13.644	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.921	-0.991	16.926	0.063	0.063	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.024	0.014	13.684	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.042	0.028	16.321	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.072	0.016	17.383	0.011	0.011	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.009	-0.003	18.411	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.051	-0.007	12.538	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.029	0.018	14.179	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.880	-0.953	15.383	0.056	0.056	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.939	0.958	15.059	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.085	-0.036	11.856	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.021	0.003	13.861	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.889	0.957	16.494	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.966	-0.968	16.216	0.088	0.088	0.000	0.000	0.000	0.000

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