FMO DATABASE

FMODB ID: 89L7Y

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3608256.637932
FMO2-HF: Nuclear repulsion	3506413.8267
FMO2-HF: Total energy	-101842.811232
FMO2-MP2: Total energy	-102147.848397

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.
-5.236	-1.979	1.78	0.017	-5.058	-0.007

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 : -0.009 / q_NPA : -0.009

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	0.011	-0.001	3.870	-1.302	-1.809	0.013	1.532	-1.039	0.003
4	A	4	ALA	0	0.024	0.006	6.520	0.436	0.436	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.000	0.001	8.157	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.069	-0.027	3.553	-0.850	0.063	0.310	-0.309	-0.915	-0.001
7	A	7	GLN	0	0.005	0.016	5.898	-0.630	-0.608	-0.001	-0.001	-0.021	0.000
8	A	8	LEU	0	0.027	0.009	6.562	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.015	-0.011	8.271	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.041	0.001	10.183	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.063	-0.001	12.229	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.041	0.022	15.663	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.024	0.003	18.810	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.038	-0.004	22.021	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.001	-0.001	23.455	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.028	-0.028	18.211	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.877	0.920	18.420	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.044	-0.018	18.849	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.000	0.007	17.054	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.076	0.024	16.370	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.007	0.005	14.671	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.014	-0.012	10.591	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.005	0.023	9.844	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.050	0.034	10.529	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.018	-0.017	10.874	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.001	-0.024	5.662	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.008	0.010	6.450	-0.256	-0.256	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.023	-0.010	8.998	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.001	0.001	4.241	-0.069	0.050	-0.001	-0.007	-0.112	0.000
30	A	30	ARG	1	0.929	0.967	5.476	0.770	0.770	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.025	-0.018	6.235	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.000	0.000	9.464	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.009	0.008	6.583	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.038	-0.013	6.685	0.087	0.087	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.025	0.016	3.934	1.080	2.040	0.156	-0.303	-0.813	-0.001
36	A	36	ALA	0	-0.022	-0.022	4.082	-0.798	-0.416	0.040	-0.086	-0.336	0.000
37	A	37	VAL	0	0.020	0.013	2.454	-3.239	-1.947	1.264	-0.793	-1.763	-0.008
38	A	38	TYR	0	-0.009	-0.030	4.471	0.342	0.418	-0.001	-0.016	-0.059	0.000
39	A	39	LEU	0	0.012	0.007	7.788	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.014	-0.004	10.350	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.020	-0.005	11.773	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.770	-0.876	16.666	0.083	0.083	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.016	0.000	19.223	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.013	-0.007	22.649	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.027	-0.006	26.398	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.883	-0.934	28.304	0.059	0.059	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.885	-0.922	25.678	0.108	0.108	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.003	0.024	23.534	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.993	0.982	24.205	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.863	0.919	25.109	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.008	0.008	20.295	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.016	-0.007	20.368	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.798	-0.894	21.568	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.019	0.014	20.515	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.005	-0.013	16.289	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.873	0.929	17.538	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.040	-0.012	19.875	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.027	14.883	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.847	0.930	14.903	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.018	0.005	12.414	0.026	0.026	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.924	0.956	11.390	-0.233	-0.233	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.021	0.005	13.421	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.038	-0.008	13.613	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.042	0.026	15.599	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.024	-0.006	17.655	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.027	-0.043	20.164	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.026	0.023	22.842	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.029	0.005	24.797	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.015	0.000	22.739	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.828	0.922	23.745	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.844	-0.917	26.419	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.913	-0.965	28.197	0.055	0.055	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.004	0.001	22.554	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.001	0.013	27.018	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.032	-0.028	29.290	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.029	-0.008	26.509	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.032	-0.010	23.444	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.809	-0.880	26.157	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.011	0.006	26.479	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.016	0.008	26.994	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.789	-0.857	26.380	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.832	-0.910	29.310	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.021	-0.026	29.042	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.022	-0.005	27.611	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.768	0.866	29.669	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.908	-0.954	32.909	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.026	-0.004	29.812	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.009	0.000	32.616	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.019	-0.029	28.808	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.005	0.013	23.583	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.061	-0.028	22.155	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.002	0.001	18.311	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.017	0.006	18.845	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.835	0.950	17.265	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.004	-0.007	16.686	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.867	-0.945	17.732	0.052	0.052	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.014	-0.010	20.235	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.003	0.005	21.640	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.823	0.912	23.103	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.001	-0.010	22.001	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.001	0.007	22.202	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.006	-0.005	22.290	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.019	-0.010	21.861	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.023	-0.043	24.179	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.059	0.008	20.819	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.771	-0.871	24.009	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.029	0.014	25.590	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.038	0.032	24.801	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	0.005	24.392	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.033	-0.003	25.059	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.019	0.028	28.295	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.821	0.903	22.772	0.070	0.070	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.063	-0.035	26.529	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.064	0.026	28.018	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.977	0.995	30.662	0.046	0.046	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.064	-0.039	29.245	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.061	-0.023	31.586	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.024	-0.011	35.030	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.006	0.008	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.829	-0.909	36.494	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.013	-0.001	36.429	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.840	0.929	39.247	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.852	-0.950	42.137	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.768	0.901	41.494	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.022	0.018	43.758	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.023	-0.017	38.703	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.002	0.012	41.521	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.004	0.002	36.511	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.026	0.009	37.852	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.033	0.006	36.663	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.009	0.006	37.535	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.021	-0.019	34.553	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.079	0.046	31.006	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.034	-0.020	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.013	-0.013	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.820	0.904	32.335	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.016	0.011	29.244	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.001	0.003	31.220	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.013	-0.004	33.090	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.022	0.016	32.314	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.019	0.006	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.020	-0.012	33.976	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.009	0.005	37.212	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.801	0.900	33.451	0.021	0.021	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.813	-0.901	34.414	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.029	-0.002	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.015	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.819	0.896	42.027	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.022	0.003	40.155	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.010	0.003	42.948	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.033	-0.018	39.251	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.056	0.029	41.336	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.046	-0.058	39.672	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.939	0.966	39.288	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.056	-0.034	43.387	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.938	0.975	43.993	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.762	-0.863	43.998	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.922	0.963	36.993	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.069	0.028	41.794	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.007	0.009	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.946	0.960	42.621	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	0.003	37.485	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.046	0.028	41.310	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.060	-0.017	44.514	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.797	0.902	38.995	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.031	0.024	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.028	0.017	41.759	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.044	-0.010	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.847	-0.907	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.039	-0.023	45.309	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.021	0.021	45.813	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.014	-0.020	47.625	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.039	-0.024	47.701	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.053	0.016	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.748	-0.902	46.287	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.835	-0.888	49.271	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.023	-0.024	46.666	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.018	0.029	44.114	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.853	-0.924	47.547	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.815	0.898	49.240	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.032	-0.009	43.616	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.039	0.019	43.880	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.008	-0.002	37.604	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.032	0.017	39.142	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.020	0.006	33.971	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.000	0.001	33.261	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.043	-0.047	32.283	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.050	-0.030	32.641	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.014	-0.007	31.466	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.044	-0.015	32.434	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.044	0.014	34.071	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.035	-0.015	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.910	0.963	30.877	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.849	-0.923	33.165	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.876	-0.938	35.784	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.879	-0.917	34.568	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.008	0.003	38.074	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.869	-0.960	40.200	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.054	-0.034	37.130	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.012	-0.011	41.272	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.046	0.022	44.743	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.028	0.014	38.649	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.833	-0.896	44.596	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.059	-0.023	47.587	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.018	0.005	41.296	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.800	0.886	45.461	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.953	0.977	44.789	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.914	-0.966	44.144	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.005	0.013	42.134	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.040	-0.019	36.690	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.002	-0.004	37.190	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.004	-0.008	31.521	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.764	-0.861	32.095	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.015	0.006	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.050	-0.013	27.161	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.019	-0.012	23.348	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.857	0.929	25.424	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.770	-0.870	28.083	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.006	-0.023	31.471	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.861	0.899	33.740	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.000	0.022	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.004	0.004	31.824	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.829	0.908	33.514	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.875	0.922	37.842	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.006	0.004	38.380	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.882	0.926	34.164	0.015	0.015	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.855	-0.913	39.414	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.801	0.901	42.658	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.044	-0.021	42.207	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.013	0.007	41.165	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.864	0.930	37.326	0.024	0.024	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.019	-0.006	33.499	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.001	-0.005	28.474	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.810	-0.911	26.421	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.045	0.015	26.511	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.046	-0.013	19.978	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.024	0.003	22.012	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.020	0.009	22.933	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.038	-0.019	19.377	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.014	0.015	17.164	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.057	0.012	18.408	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.045	-0.031	18.466	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.013	0.033	16.664	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.031	0.017	16.003	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.796	-0.877	17.061	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.025	-0.002	16.824	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.000	-0.006	9.584	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.810	0.887	14.840	0.085	0.085	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	-0.006	17.560	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.104	-0.064	12.510	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.037	0.012	11.471	0.069	0.069	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.001	0.019	14.946	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.094	-0.061	14.431	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.804	-0.901	16.422	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.017	-0.004	13.190	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.004	0.015	16.366	0.018	0.018	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.056	0.013	17.423	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.050	0.022	18.276	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.057	-0.025	12.576	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.030	0.020	14.231	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.853	-0.926	15.257	-0.096	-0.096	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.894	0.943	15.910	0.210	0.210	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.082	-0.046	12.520	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.009	-0.008	14.479	0.021	0.021	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.776	0.874	17.373	0.075	0.075	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.844	-0.881	17.377	-0.018	-0.018	0.000	0.000	0.000	0.000

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