FMO DATABASE

FMODB ID: V2131

Calculation Name: 2HK8-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3606323.398663
FMO2-HF: Nuclear repulsion	3504464.168837
FMO2-HF: Total energy	-101859.229826
FMO2-MP2: Total energy	-102164.456386

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.
-2.626	2.096	0.253	-1.609	-3.366	-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 : -0.019 / q_NPA : -0.019

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	0.036	0.020	3.812	-1.632	0.137	0.005	-0.756	-1.017	0.001
4	A	4	ALA	0	0.001	-0.011	6.327	0.506	0.506	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.020	0.014	7.924	0.109	0.109	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.089	-0.056	4.246	-0.218	0.081	0.012	-0.066	-0.245	0.000
7	A	7	GLN	0	-0.019	-0.008	6.813	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.021	0.003	7.607	0.391	0.391	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.012	0.013	9.663	-0.155	-0.155	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.060	0.007	10.979	0.073	0.073	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.063	0.006	13.068	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.034	0.024	16.184	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.008	-0.036	19.165	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.004	0.021	21.918	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.021	-0.002	23.206	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.042	-0.009	18.009	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.903	0.953	17.190	-0.247	-0.247	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.008	0.003	17.960	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.015	0.004	16.446	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.085	0.024	15.560	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.009	-0.005	14.129	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.006	-0.009	10.290	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.021	0.039	9.286	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.068	0.029	10.050	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.009	-0.006	10.489	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.005	-0.018	5.351	0.253	0.253	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.023	0.006	6.610	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.015	-0.013	8.887	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.008	0.006	5.157	-0.271	-0.146	0.001	-0.012	-0.114	0.000
30	A	30	ARG	1	0.948	0.967	4.875	0.249	0.249	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.036	-0.022	6.338	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.013	-0.007	9.648	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.004	0.017	6.362	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.049	-0.019	6.826	-0.217	-0.217	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.040	0.053	3.596	-0.163	0.696	0.029	-0.266	-0.622	-0.001
36	A	36	ALA	0	-0.024	-0.029	4.203	-0.694	-0.408	0.016	-0.092	-0.210	0.000
37	A	37	VAL	0	0.021	0.020	3.098	0.232	1.616	0.190	-0.417	-1.158	-0.003
38	A	38	TYR	0	0.002	-0.019	5.584	-0.282	-0.282	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.006	-0.010	7.897	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.003	0.010	10.668	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.020	-0.018	12.896	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.807	-0.948	16.994	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	0.011	19.609	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.019	-0.027	22.902	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.004	-0.009	26.589	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.849	-0.928	28.772	0.089	0.089	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.971	-0.973	26.345	0.141	0.141	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.014	0.023	24.551	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.005	0.986	25.511	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	50	LYS	1	1.003	0.999	26.032	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.028	0.021	21.510	0.008	0.008	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	0.011	0.009	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.006	-0.009	16.383	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.928	0.988	18.710	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.033	-0.015	20.699	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.064	-0.050	16.187	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.894	0.961	15.952	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.001	0.015	14.025	0.025	0.025	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.923	0.964	12.472	-0.237	-0.237	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.021	0.004	14.516	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.033	-0.006	14.796	0.057	0.057	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.033	0.015	16.510	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.002	-0.001	18.299	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.011	-0.009	20.693	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.003	0.031	22.997	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.003	-0.008	24.776	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.072	0.010	23.735	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.842	0.920	23.644	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.884	-0.951	27.135	0.076	0.076	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.945	-0.975	29.231	0.099	0.099	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.009	0.000	23.784	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.020	-0.015	27.945	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.042	-0.025	30.068	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.018	-0.004	27.422	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.061	-0.005	25.487	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.845	-0.910	27.448	0.075	0.075	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	-0.026	-0.016	28.186	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.824	-0.914	27.591	0.063	0.063	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.844	-0.942	30.252	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.013	0.005	29.884	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.003	0.004	28.580	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.865	0.942	30.593	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.942	-0.974	33.811	0.040	0.040	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.024	0.012	30.454	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.033	-0.007	33.263	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	-0.001	0.028	24.365	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.006	0.019	22.174	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.009	0.024	19.279	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.032	0.013	19.856	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.923	0.984	18.209	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.022	-0.009	17.860	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.921	-0.976	18.821	0.063	0.063	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.012	0.007	21.237	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.037	-0.018	22.258	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.910	0.970	23.816	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.000	-0.005	23.226	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.020	-0.005	23.289	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.008	0.004	23.454	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.018	-0.019	23.010	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.024	-0.027	24.964	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.009	-0.024	21.113	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.840	-0.935	24.280	0.106	0.106	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.017	0.006	25.788	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.012	0.023	25.228	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.009	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.028	-0.020	25.478	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.026	0.019	28.574	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.841	0.931	24.089	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.071	-0.036	26.563	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.079	0.029	28.178	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.982	1.005	30.892	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.071	-0.028	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.081	-0.043	31.811	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.073	-0.034	34.997	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.039	-0.005	36.158	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.857	-0.931	37.294	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.024	-0.034	36.793	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.978	1.000	39.873	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.945	-0.987	42.598	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.856	0.963	41.342	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.014	0.017	43.684	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.016	-0.025	38.435	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.013	0.024	41.464	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.021	-0.010	36.675	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.019	0.004	37.539	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.022	0.003	36.575	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.016	0.003	37.455	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.067	-0.041	34.847	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.101	0.041	31.750	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.034	-0.018	29.809	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.014	0.004	30.729	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.897	0.948	32.452	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.025	0.014	29.552	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.028	0.016	31.099	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.002	-0.008	33.026	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.021	0.008	33.187	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.002	-0.009	32.319	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.004	-0.005	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.008	0.013	37.366	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.924	0.979	34.302	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.971	-0.993	35.023	0.027	0.027	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.024	-0.019	38.808	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.010	0.026	40.406	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.925	0.974	42.265	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.004	-0.010	39.990	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.029	0.010	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.018	-0.005	39.372	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.076	0.051	40.607	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.050	-0.042	39.606	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.977	0.990	38.943	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.047	0.026	42.991	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	1.033	1.002	44.106	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.871	-0.928	45.303	0.041	0.041	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.875	0.940	36.994	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.034	0.012	42.028	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.036	0.014	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	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.001	-0.003	37.632	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.028	0.012	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.051	-0.024	44.553	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.836	0.929	40.035	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.024	0.021	36.558	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.025	0.023	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.070	-0.021	41.384	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.928	-0.967	44.964	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.046	-0.021	45.602	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.032	0.022	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.050	-0.043	47.330	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.026	-0.018	47.314	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.062	0.021	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.799	-0.932	45.878	0.034	0.034	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.922	-0.942	48.767	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.008	-0.030	46.508	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.026	0.029	44.111	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.907	-0.966	47.106	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.843	0.932	49.282	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.038	-0.005	43.199	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.021	0.007	43.756	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.011	0.002	37.710	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.026	0.016	38.899	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.018	0.003	33.702	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.041	0.050	33.084	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.048	-0.048	32.105	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.090	-0.072	32.298	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.006	-0.019	31.109	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.006	0.009	32.138	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.028	0.006	33.427	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.085	-0.047	27.226	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.911	0.961	29.853	-0.086	-0.086	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.929	-0.955	32.636	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.893	-0.964	35.028	0.058	0.058	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.890	-0.928	34.410	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.034	-0.021	37.651	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.920	-0.978	39.661	0.042	0.042	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.051	-0.032	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.001	-0.008	40.438	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.095	0.047	43.878	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.023	0.032	38.078	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.881	-0.938	43.963	0.030	0.030	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.099	-0.051	46.944	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.023	0.009	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.843	0.917	44.997	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.989	0.984	44.271	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.933	-0.971	43.888	0.023	0.023	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.040	0.036	41.864	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.041	-0.013	36.840	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.008	-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	-0.778	-0.875	31.375	0.064	0.064	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.022	0.006	27.981	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.040	-0.008	26.877	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.006	-0.012	22.311	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.970	0.996	24.794	-0.081	-0.081	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.886	-0.949	26.941	0.046	0.046	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.010	-0.021	30.401	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.938	0.948	32.887	-0.057	-0.057	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	0.014	0.008	31.426	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.903	0.963	32.988	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	224	LYS	1	1.002	0.993	36.882	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.009	0.007	38.002	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.962	0.978	33.853	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.973	-0.978	38.803	0.033	0.033	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.817	0.935	41.877	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.039	-0.026	42.007	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.031	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	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.013	0.015	32.795	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.002	-0.013	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.849	-0.922	26.460	0.066	0.066	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.038	-0.002	26.274	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.043	-0.006	19.785	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.022	0.005	21.992	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.016	0.024	23.075	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.008	-0.007	18.986	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.025	0.026	17.099	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.030	0.006	18.902	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.040	-0.026	18.251	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.025	0.024	17.064	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.015	-0.008	16.718	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.881	-0.962	17.744	0.059	0.059	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.002	0.015	17.217	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.014	-0.021	10.662	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.936	0.980	15.762	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.042	0.003	18.578	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.111	-0.076	13.811	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.020	-0.028	12.144	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.021	0.011	15.541	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.048	-0.027	13.646	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.922	-0.991	16.926	0.048	0.048	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.024	0.014	13.682	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.040	0.026	16.321	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.072	0.016	17.381	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.012	-0.002	18.410	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.052	-0.007	12.536	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.029	0.018	14.178	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.881	-0.953	15.383	0.042	0.042	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.946	0.962	15.057	0.019	0.019	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.079	-0.033	11.856	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.023	-0.002	13.859	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.880	0.947	16.494	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.974	-0.989	17.712	0.073	0.073	0.000	0.000	0.000	0.000
267	A	267	NME	0	0.000	0.027	14.736	0.009	0.009	0.000	0.000	0.000	0.000

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