FMO DATABASE

FMODB ID: LNJZ9

Calculation Name: 5JFQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JFQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A7

Base Structure: X-ray

Registration Date: 2023-09-20

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4769201.204544
FMO2-HF: Nuclear repulsion	4645521.396448
FMO2-HF: Total energy	-123679.808096
FMO2-MP2: Total energy	-124040.898559

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-6.119	0.01	1.669	-2.583	-5.212	0.003

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / 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	0	SER	0	0.030	0.017	2.620	-3.008	0.581	0.189	-1.804	-1.974	-0.002
4	A	1	MET	0	-0.006	-0.004	2.785	-3.390	-1.015	1.482	-0.776	-3.080	0.005
5	A	2	ILE	0	0.073	0.053	5.022	-0.454	-0.412	-0.001	-0.001	-0.039	0.000
6	A	3	SER	0	0.014	-0.008	7.815	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.871	-0.924	7.579	0.190	0.190	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.020	0.006	6.316	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.022	0.013	9.672	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.844	0.913	12.513	-0.230	-0.230	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.905	-0.942	10.991	-0.281	-0.281	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.846	0.905	9.996	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.026	0.010	15.060	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.820	0.913	16.358	0.155	0.155	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.031	0.014	16.930	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	13	VAL	0	-0.003	-0.006	18.968	0.001	0.001	0.000	0.000	0.000	0.000
17	A	14	ASN	0	0.036	0.020	21.107	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.820	-0.897	20.526	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.884	0.940	23.345	0.049	0.049	0.000	0.000	0.000	0.000
20	A	17	ILE	0	-0.014	-0.005	25.028	0.003	0.003	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.947	-0.964	26.290	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.957	-0.984	27.589	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.033	-0.033	28.214	0.000	0.000	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.003	0.013	29.557	0.004	0.004	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.878	0.953	31.776	0.033	0.033	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.863	-0.954	34.526	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.052	-0.019	37.272	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.875	-0.940	40.604	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	26	PRO	0	-0.014	-0.032	43.990	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.883	-0.928	42.525	0.001	0.001	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.008	-0.005	42.392	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.008	0.004	42.007	0.002	0.002	0.000	0.000	0.000	0.000
33	A	30	TYR	0	0.031	0.014	38.039	0.002	0.002	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.887	0.947	37.575	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.016	-0.005	37.790	0.003	0.003	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.012	-0.005	37.265	0.003	0.003	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.768	0.863	33.263	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	35	HIS	0	-0.069	-0.014	32.975	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	TYR	0	-0.019	-0.094	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.013	0.014	28.147	0.003	0.003	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.864	0.936	28.201	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.063	-0.013	29.009	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	40	GLY	0	-0.006	0.015	25.578	0.007	0.007	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.063	0.011	24.061	0.001	0.001	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.904	0.938	19.130	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.831	0.905	19.025	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.022	0.014	16.934	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	ARG	1	1.019	1.017	18.799	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.014	0.018	20.760	0.006	0.006	0.000	0.000	0.000	0.000
50	A	47	VAL	0	0.028	0.004	14.683	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	48	ILE	0	0.018	0.014	16.433	0.020	0.020	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.012	-0.013	17.618	0.004	0.004	0.000	0.000	0.000	0.000
53	A	50	LEU	0	-0.085	-0.039	16.861	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	51	LEU	0	0.002	-0.002	11.560	0.006	0.006	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.049	-0.058	14.998	0.014	0.014	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.004	-0.016	17.724	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.876	-0.931	11.887	0.136	0.136	0.000	0.000	0.000	0.000
58	A	55	ALA	0	-0.025	-0.013	14.678	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.046	-0.016	15.569	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.019	-0.006	17.520	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.928	-0.961	18.656	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.834	-0.922	18.602	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.038	0.015	13.860	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.861	0.911	19.042	0.128	0.128	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.945	0.979	21.072	0.030	0.030	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.002	0.007	21.278	0.005	0.005	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.011	0.005	21.154	0.011	0.011	0.000	0.000	0.000	0.000
68	A	65	HIS	0	0.051	0.030	23.473	0.010	0.010	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.069	0.032	25.742	0.005	0.005	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.028	-0.010	22.087	0.008	0.008	0.000	0.000	0.000	0.000
71	A	68	ILE	0	0.022	-0.004	24.070	0.008	0.008	0.000	0.000	0.000	0.000
72	A	69	ALA	0	-0.001	0.031	26.353	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	ILE	0	0.022	0.020	24.871	0.003	0.003	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.844	-0.932	24.294	0.088	0.088	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.034	-0.033	26.583	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.005	-0.010	30.181	0.000	0.000	0.000	0.000	0.000	0.000
77	A	74	HIS	0	-0.018	-0.011	26.535	0.006	0.006	0.000	0.000	0.000	0.000
78	A	75	ASN	0	-0.036	-0.028	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	76	PHE	0	-0.011	0.006	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.072	-0.033	31.700	0.001	0.001	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.056	0.031	28.896	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.052	-0.019	33.313	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	80	HIS	0	-0.020	-0.024	36.466	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	81	ASP	-1	-0.775	-0.873	34.436	0.063	0.063	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.756	-0.808	35.356	0.056	0.056	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.175	-0.093	38.027	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.067	-0.046	40.438	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.802	-0.869	37.612	0.063	0.063	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.987	-0.963	40.415	0.038	0.038	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.801	-0.905	38.627	0.053	0.053	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.930	-1.015	39.284	0.041	0.041	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.024	0.001	32.741	0.000	0.000	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.757	0.874	36.938	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	91	ARG	1	0.829	0.898	32.842	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	92	GLY	0	-0.012	0.028	33.281	0.006	0.006	0.000	0.000	0.000	0.000
96	A	93	VAL	0	0.008	-0.009	31.837	0.005	0.005	0.000	0.000	0.000	0.000
97	A	94	LYS	1	0.950	0.990	34.202	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	95	THR	0	0.073	0.054	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.025	0.005	36.493	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.073	0.055	39.097	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.082	-0.067	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.113	-0.055	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	100	PHE	0	-0.026	-0.017	39.067	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.011	0.016	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	102	ILE	0	0.093	0.032	44.692	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	PRO	0	0.002	0.001	45.143	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	THR	0	0.003	-0.001	42.982	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.031	0.023	41.141	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.021	0.013	41.031	0.001	0.001	0.000	0.000	0.000	0.000
110	A	107	LEU	0	0.022	0.000	42.146	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	ALA	0	-0.008	0.009	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.021	0.010	37.441	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.863	-0.951	38.011	0.027	0.027	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.092	-0.054	38.575	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.014	-0.004	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	113	TYR	0	-0.008	-0.005	35.201	0.002	0.002	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.005	-0.003	36.510	0.001	0.001	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.707	-0.853	34.983	0.009	0.009	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.005	0.008	32.381	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.047	-0.028	32.973	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.910	-0.949	35.265	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	119	ILE	0	-0.001	0.007	29.570	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.032	-0.005	29.646	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.088	-0.074	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.044	-0.024	31.649	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.047	-0.027	29.161	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.946	-0.958	27.603	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.024	-0.031	28.242	0.002	0.002	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.018	0.019	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	127	PRO	0	0.075	0.037	33.556	0.005	0.005	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.896	-0.959	36.207	0.009	0.009	0.000	0.000	0.000	0.000
132	A	129	ASN	0	-0.031	-0.017	30.967	0.006	0.006	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.022	0.033	32.135	0.006	0.006	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.013	-0.003	33.712	0.004	0.004	0.000	0.000	0.000	0.000
135	A	132	ARG	1	0.902	0.953	31.188	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.022	0.008	30.533	0.005	0.005	0.000	0.000	0.000	0.000
137	A	134	VAL	0	0.000	0.002	32.150	0.004	0.004	0.000	0.000	0.000	0.000
138	A	135	SER	0	-0.034	-0.019	34.957	0.004	0.004	0.000	0.000	0.000	0.000
139	A	136	LYS	1	0.843	0.896	31.200	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	137	LEU	0	0.042	0.017	29.803	0.004	0.004	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.027	0.019	32.530	0.002	0.002	0.000	0.000	0.000	0.000
142	A	139	ARG	1	0.901	0.961	35.480	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	140	VAL	0	0.073	0.024	30.166	0.002	0.002	0.000	0.000	0.000	0.000
144	A	141	CYS	0	-0.024	-0.006	33.417	0.002	0.002	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.026	-0.014	35.100	0.000	0.000	0.000	0.000	0.000	0.000
146	A	143	GLU	-1	-0.873	-0.951	34.403	0.069	0.069	0.000	0.000	0.000	0.000
147	A	144	ILE	0	0.019	0.022	31.205	0.002	0.002	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.060	-0.019	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.892	-0.954	38.342	0.052	0.052	0.000	0.000	0.000	0.000
150	A	147	GLY	0	0.020	-0.003	35.480	0.000	0.000	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.055	0.023	36.399	0.005	0.005	0.000	0.000	0.000	0.000
152	A	149	PHE	0	-0.053	-0.021	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	150	MET	0	-0.060	-0.032	38.067	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.860	-0.916	36.142	0.075	0.075	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.046	0.019	38.511	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	153	SER	0	-0.112	-0.074	41.578	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	154	PHE	0	-0.021	-0.041	37.345	0.000	0.000	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.881	-0.921	40.352	0.065	0.065	0.000	0.000	0.000	0.000
159	A	156	GLU	-1	-0.995	-0.991	43.131	0.043	0.043	0.000	0.000	0.000	0.000
160	A	157	ARG	1	0.685	0.841	43.853	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.877	-0.944	45.175	0.051	0.051	0.000	0.000	0.000	0.000
162	A	159	SER	0	-0.080	-0.051	44.997	0.002	0.002	0.000	0.000	0.000	0.000
163	A	160	VAL	0	-0.027	0.002	39.582	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.062	0.030	40.899	0.002	0.002	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.703	-0.788	34.462	0.098	0.098	0.000	0.000	0.000	0.000
166	A	163	SER	0	-0.021	-0.027	35.949	0.002	0.002	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.813	-0.884	36.736	0.061	0.061	0.000	0.000	0.000	0.000
168	A	165	TYR	0	0.072	0.029	31.512	0.003	0.003	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.050	-0.022	30.698	0.004	0.004	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.886	-0.943	32.693	0.080	0.080	0.000	0.000	0.000	0.000
171	A	168	MET	0	-0.019	0.002	33.976	0.001	0.001	0.000	0.000	0.000	0.000
172	A	169	VAL	0	0.051	0.024	28.975	0.001	0.001	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.814	0.911	29.919	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	171	LYS	1	0.813	0.922	30.540	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	172	LYS	1	0.854	0.917	31.882	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	173	THR	0	-0.045	-0.025	26.000	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	174	GLY	0	-0.013	-0.006	26.419	0.007	0.007	0.000	0.000	0.000	0.000
178	A	175	VAL	0	0.017	0.004	26.514	0.006	0.006	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.003	0.006	26.680	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	ILE	0	0.020	0.013	21.500	0.002	0.002	0.000	0.000	0.000	0.000
181	A	178	GLY	0	-0.032	-0.023	23.182	0.010	0.010	0.000	0.000	0.000	0.000
182	A	179	ILE	0	-0.011	-0.020	24.760	0.002	0.002	0.000	0.000	0.000	0.000
183	A	180	SER	0	-0.057	-0.024	22.172	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.081	0.046	20.488	0.003	0.003	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.012	0.034	21.496	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	183	ILE	0	0.033	0.019	24.346	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	184	PRO	0	0.000	0.007	21.095	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.041	0.015	24.088	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.067	-0.028	25.285	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	187	LEU	0	0.000	-0.020	26.377	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.004	-0.017	23.286	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	189	GLY	0	-0.033	-0.002	27.401	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.855	0.952	22.614	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	191	ASP	-1	-0.832	-0.922	26.963	0.063	0.063	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.904	-0.967	27.710	0.059	0.059	0.000	0.000	0.000	0.000
196	A	193	SER	0	-0.074	-0.032	26.849	0.008	0.008	0.000	0.000	0.000	0.000
197	A	194	VAL	0	0.053	0.033	22.349	0.011	0.011	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.833	-0.908	23.869	0.078	0.078	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.904	0.945	25.878	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.032	0.036	21.674	0.005	0.005	0.000	0.000	0.000	0.000
201	A	198	LEU	0	0.019	0.000	19.109	0.015	0.015	0.000	0.000	0.000	0.000
202	A	199	TRP	0	-0.032	-0.015	22.319	0.008	0.008	0.000	0.000	0.000	0.000
203	A	200	ASN	0	-0.024	-0.021	24.620	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	201	TYR	0	-0.029	-0.045	15.006	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	202	GLY	0	0.002	0.020	21.140	0.013	0.013	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.022	0.024	22.433	0.002	0.002	0.000	0.000	0.000	0.000
207	A	204	TYR	0	-0.043	-0.025	23.053	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	205	SER	0	0.010	-0.020	19.409	0.014	0.014	0.000	0.000	0.000	0.000
209	A	206	GLY	0	-0.040	-0.026	21.231	0.003	0.003	0.000	0.000	0.000	0.000
210	A	207	ILE	0	0.007	0.004	23.876	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	208	GLY	0	0.034	0.018	23.168	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	209	PHE	0	-0.074	-0.047	20.518	0.004	0.004	0.000	0.000	0.000	0.000
213	A	210	GLN	0	0.006	0.007	22.614	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	211	ILE	0	0.021	0.016	26.155	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	212	HIS	0	0.007	-0.006	20.282	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.945	-0.966	24.406	0.151	0.151	0.000	0.000	0.000	0.000
217	A	214	ASP	-1	-0.750	-0.902	25.493	0.111	0.111	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.052	-0.008	25.357	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.103	-0.034	22.008	0.001	0.001	0.000	0.000	0.000	0.000
220	A	217	ASP	-1	-0.795	-0.882	26.220	0.101	0.101	0.000	0.000	0.000	0.000
221	A	218	ILE	0	0.024	0.001	29.098	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	219	SER	0	-0.039	-0.014	25.640	0.003	0.003	0.000	0.000	0.000	0.000
223	A	220	GLY	0	-0.021	-0.018	23.963	0.010	0.010	0.000	0.000	0.000	0.000
224	A	221	LYS	1	0.907	0.929	18.843	-0.270	-0.270	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.027	0.024	24.441	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	223	LYS	1	0.970	0.976	25.273	-0.146	-0.146	0.000	0.000	0.000	0.000
227	A	224	ILE	0	-0.033	-0.015	28.942	0.006	0.006	0.000	0.000	0.000	0.000
228	A	225	GLY	0	-0.037	-0.004	29.888	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	226	LYS	1	0.872	0.927	29.381	-0.113	-0.113	0.000	0.000	0.000	0.000
230	A	227	ASP	-1	-0.885	-0.957	31.807	0.087	0.087	0.000	0.000	0.000	0.000
231	A	228	TRP	0	-0.089	-0.042	27.349	0.005	0.005	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.042	0.012	33.162	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	230	SER	0	-0.055	-0.009	34.069	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	231	ASP	-1	-0.850	-0.940	32.422	0.095	0.095	0.000	0.000	0.000	0.000
235	A	232	ILE	0	-0.056	-0.026	35.586	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.033	-0.023	38.175	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	234	GLU	-1	-0.967	-1.000	37.797	0.066	0.066	0.000	0.000	0.000	0.000
238	A	235	GLY	0	0.029	0.022	40.486	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.931	0.984	31.394	-0.101	-0.101	0.000	0.000	0.000	0.000
240	A	237	LYS	1	0.913	0.970	37.574	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	238	THR	0	0.014	0.002	32.431	0.002	0.002	0.000	0.000	0.000	0.000
242	A	239	LEU	0	0.039	0.010	30.307	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.022	-0.011	30.075	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	241	VAL	0	0.020	0.016	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	242	ILE	0	-0.002	0.007	36.696	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	243	LYS	1	0.829	0.929	35.442	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	244	ALA	0	0.006	-0.016	37.647	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	245	PHE	0	0.011	0.003	39.401	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	246	GLU	-1	-0.981	-0.966	39.296	0.077	0.077	0.000	0.000	0.000	0.000
250	A	247	GLU	-1	-0.938	-0.969	40.356	0.078	0.078	0.000	0.000	0.000	0.000
251	A	248	GLY	0	-0.051	-0.016	43.226	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.087	-0.051	40.962	0.000	0.000	0.000	0.000	0.000	0.000
253	A	250	GLU	-1	-0.919	-0.989	43.865	0.061	0.061	0.000	0.000	0.000	0.000
254	A	251	LEU	0	-0.051	-0.008	39.900	0.000	0.000	0.000	0.000	0.000	0.000
255	A	252	GLU	-1	-0.988	-1.002	43.983	0.057	0.057	0.000	0.000	0.000	0.000
256	A	253	THR	0	-0.118	-0.057	41.930	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	254	PHE	0	0.058	0.022	40.680	0.001	0.001	0.000	0.000	0.000	0.000
258	A	255	GLY	0	-0.008	0.019	43.640	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.875	0.955	40.460	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	264	LEU	0	0.078	0.040	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.880	-0.954	36.500	0.094	0.094	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.816	0.901	39.048	-0.071	-0.071	0.000	0.000	0.000	0.000
263	A	267	ASP	-1	-0.671	-0.839	39.975	0.070	0.070	0.000	0.000	0.000	0.000
264	A	268	ILE	0	0.034	0.018	34.104	0.002	0.002	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.783	0.863	35.974	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.903	0.961	37.590	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.060	0.047	35.028	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.026	-0.027	29.453	0.005	0.005	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.844	-0.886	34.438	0.090	0.090	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.074	-0.021	37.536	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.016	0.006	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	276	ALA	0	0.033	0.013	33.260	0.005	0.005	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.039	-0.024	29.253	0.005	0.005	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.866	-0.950	28.732	0.150	0.150	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.076	-0.096	28.954	0.007	0.007	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.032	0.020	29.207	0.004	0.004	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.891	0.934	24.879	-0.157	-0.157	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.930	-0.949	24.879	0.170	0.170	0.000	0.000	0.000	0.000
279	A	283	ARG	1	0.884	0.938	26.306	-0.108	-0.108	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.030	-0.021	23.659	0.003	0.003	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.824	0.878	16.451	-0.277	-0.277	0.000	0.000	0.000	0.000
282	A	286	GLU	-1	-0.887	-0.947	22.033	0.136	0.136	0.000	0.000	0.000	0.000
283	A	287	TYR	0	-0.022	-0.009	23.816	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.012	0.016	17.542	0.002	0.002	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.866	-0.945	18.120	0.262	0.262	0.000	0.000	0.000	0.000
286	A	290	MET	0	-0.027	-0.013	20.275	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	ALA	0	-0.024	-0.007	19.484	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.860	0.933	14.469	-0.303	-0.303	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.836	0.904	17.617	-0.132	-0.132	0.000	0.000	0.000	0.000
290	A	294	ASN	0	-0.039	-0.040	19.887	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	295	LEU	0	0.012	0.009	15.027	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.927	-0.927	17.144	0.139	0.139	0.000	0.000	0.000	0.000
293	A	297	VAL	0	-0.030	-0.008	18.155	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.059	-0.024	15.987	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.874	-0.935	16.030	0.126	0.126	0.000	0.000	0.000	0.000
296	A	300	GLU	-1	-0.899	-0.947	8.639	0.577	0.577	0.000	0.000	0.000	0.000
297	A	301	SER	0	0.037	0.012	10.412	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.023	-0.002	7.105	0.118	0.118	0.000	0.000	0.000	0.000
299	A	303	SER	0	0.027	0.019	8.092	0.142	0.142	0.000	0.000	0.000	0.000
300	A	304	ARG	1	0.879	0.957	11.179	-0.333	-0.333	0.000	0.000	0.000	0.000
301	A	305	ASN	0	-0.016	-0.031	6.138	-0.269	-0.269	0.000	0.000	0.000	0.000
302	A	306	TYR	0	-0.016	-0.002	4.793	0.122	0.245	-0.001	-0.002	-0.119	0.000
303	A	307	LEU	0	0.015	0.021	9.291	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	308	VAL	0	0.020	0.043	11.024	-0.063	-0.063	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.869	-0.954	7.308	0.603	0.603	0.000	0.000	0.000	0.000
306	A	310	LEU	0	-0.088	-0.027	10.405	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.019	0.006	12.672	-0.046	-0.046	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.729	-0.847	12.430	0.339	0.339	0.000	0.000	0.000	0.000
309	A	313	TYR	0	-0.006	-0.024	12.086	-0.058	-0.058	0.000	0.000	0.000	0.000
310	A	314	LEU	0	-0.127	-0.070	13.982	-0.041	-0.041	0.000	0.000	0.000	0.000
311	A	315	ILE	0	0.014	-0.011	17.189	-0.034	-0.034	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.851	-0.895	13.210	0.415	0.415	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.723	0.877	16.364	-0.238	-0.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)