FMO DATABASE

FMODB ID: K99M3

Calculation Name: 4XY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XY3

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJD9

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2673197.892449
FMO2-HF: Nuclear repulsion	2578073.968168
FMO2-HF: Total energy	-95123.924281
FMO2-MP2: Total energy	-95401.516165

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:8:THR)

Summations of interaction energy for fragment #1(A:8:THR)

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.
-46.267	-43.016	22.823	-12.753	-13.322	-0.127

Interaction energy analysis for fragmet #1(A:8:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.103 / q_NPA : -0.070

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	10	ASP	-1	-0.804	-0.869	3.600	-1.222	0.820	-0.010	-0.852	-1.181	-0.001
4	A	11	GLN	0	-0.061	-0.058	4.930	-0.089	-0.069	-0.001	-0.001	-0.018	0.000
5	A	12	GLN	0	-0.037	-0.031	8.392	0.028	0.028	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.790	-0.906	6.418	-3.010	-3.010	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.009	0.005	7.246	0.100	0.100	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.019	-0.015	10.541	0.113	0.113	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.013	-0.001	12.575	0.154	0.154	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.849	0.921	11.579	1.385	1.385	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.015	0.008	14.339	0.054	0.054	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.017	-0.002	16.517	0.066	0.066	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.825	-0.879	16.261	-0.780	-0.780	0.000	0.000	0.000	0.000
14	A	21	VAL	0	0.006	0.003	17.964	0.041	0.041	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.838	-0.905	19.782	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.011	0.015	22.432	0.043	0.043	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.003	-0.008	24.313	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	25	MET	0	-0.039	-0.011	25.384	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	26	ALA	0	0.005	0.001	28.727	0.017	0.017	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.902	-0.939	32.209	-0.196	-0.196	0.000	0.000	0.000	0.000
21	A	28	PRO	0	-0.037	-0.020	34.949	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.004	0.017	37.377	0.008	0.008	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.012	-0.017	41.052	0.000	0.000	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.869	-0.919	43.610	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.017	-0.006	46.333	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.018	0.006	47.908	0.003	0.003	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.005	-0.016	50.828	0.004	0.004	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.021	-0.031	54.591	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	36	PRO	0	0.025	0.024	55.729	0.002	0.002	0.000	0.000	0.000	0.000
30	A	37	CYS	0	-0.089	-0.025	58.260	0.003	0.003	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.778	-0.869	61.087	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.012	0.002	62.440	0.002	0.002	0.000	0.000	0.000	0.000
33	A	40	THR	0	0.000	-0.013	60.958	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.056	0.036	58.865	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.005	0.012	57.139	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.831	0.904	56.325	0.068	0.068	0.000	0.000	0.000	0.000
37	A	44	ASN	0	-0.022	-0.018	55.623	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.021	0.028	52.824	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.026	0.005	51.413	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.018	0.004	51.191	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	48	GLN	0	-0.007	-0.012	47.396	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.009	-0.004	46.451	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.013	0.013	46.200	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.008	0.011	46.005	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.004	-0.010	43.221	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	53	ALA	0	0.021	0.008	41.690	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.861	-0.903	41.114	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.005	-0.021	40.065	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	56	MET	0	-0.051	-0.028	35.709	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.826	0.880	36.405	0.130	0.130	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.916	-0.939	36.476	-0.144	-0.144	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.051	-0.059	33.751	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.013	-0.007	31.667	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.017	0.021	31.335	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.012	-0.005	31.624	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.037	0.008	28.104	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.029	-0.003	26.783	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.906	0.946	26.768	0.162	0.162	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.801	-0.886	24.404	-0.246	-0.246	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.967	0.979	22.530	0.337	0.337	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.035	0.035	22.010	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.790	0.881	22.778	0.200	0.200	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.060	0.028	16.632	0.011	0.011	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.041	0.035	17.971	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	72	THR	0	-0.058	-0.044	17.973	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.043	-0.025	17.547	0.049	0.049	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.035	0.013	13.067	0.021	0.021	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.799	0.852	13.947	0.320	0.320	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.090	-0.036	16.103	0.114	0.114	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.025	0.014	10.743	0.104	0.104	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.030	0.019	11.003	0.122	0.122	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.928	0.969	12.083	0.120	0.120	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.043	-0.005	12.896	0.082	0.082	0.000	0.000	0.000	0.000
74	A	81	TYR	0	0.044	0.037	6.792	-0.149	-0.149	0.000	0.000	0.000	0.000
75	A	115	GLU	-1	-0.967	-0.995	36.381	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	116	LEU	0	0.001	0.016	33.909	0.001	0.001	0.000	0.000	0.000	0.000
77	A	117	THR	0	-0.009	-0.022	37.888	0.001	0.001	0.000	0.000	0.000	0.000
78	A	118	ASP	-1	-0.843	-0.895	40.021	-0.143	-0.143	0.000	0.000	0.000	0.000
79	A	119	THR	0	-0.035	-0.022	41.734	0.005	0.005	0.000	0.000	0.000	0.000
80	A	120	PRO	0	-0.011	0.001	43.726	0.001	0.001	0.000	0.000	0.000	0.000
81	A	121	ARG	1	0.856	0.889	47.452	0.111	0.111	0.000	0.000	0.000	0.000
82	A	122	VAL	0	-0.035	-0.012	49.566	0.005	0.005	0.000	0.000	0.000	0.000
83	A	123	ALA	0	-0.035	-0.013	52.791	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	124	THR	0	0.025	-0.008	55.208	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	125	ALA	0	-0.037	-0.011	57.980	0.001	0.001	0.000	0.000	0.000	0.000
86	A	126	GLY	0	0.017	0.007	61.317	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	127	GLU	-1	-0.902	-0.950	62.252	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	128	PRO	0	-0.060	-0.030	64.747	0.000	0.000	0.000	0.000	0.000	0.000
89	A	129	ASN	0	-0.005	0.010	65.835	0.001	0.001	0.000	0.000	0.000	0.000
90	A	130	PHE	0	-0.003	-0.009	68.080	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	131	MET	0	-0.001	0.023	67.582	0.002	0.002	0.000	0.000	0.000	0.000
92	A	132	ASP	-1	-0.823	-0.930	72.852	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	133	LEU	0	0.040	0.011	74.015	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	134	LYS	1	0.847	0.908	73.650	0.047	0.047	0.000	0.000	0.000	0.000
95	A	135	GLU	-1	-0.800	-0.877	71.330	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	136	ALA	0	0.039	0.027	69.697	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.036	0.014	68.890	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	138	ARG	1	0.870	0.925	69.695	0.057	0.057	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.762	0.858	66.393	0.060	0.060	0.000	0.000	0.000	0.000
100	A	140	LEU	0	0.022	0.009	63.647	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	141	GLU	-1	-0.803	-0.914	64.853	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	142	THR	0	-0.058	-0.011	65.724	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	GLY	0	0.036	0.002	62.047	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	144	ASP	-1	-0.780	-0.876	56.272	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	145	GLN	0	-0.032	0.007	59.260	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	146	GLY	0	0.015	-0.004	55.548	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	147	ALA	0	-0.028	-0.004	53.967	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	148	SER	0	0.032	0.001	52.347	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	149	LEU	0	-0.005	0.002	50.422	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	150	ALA	0	-0.015	-0.004	49.147	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	151	HIS	0	-0.039	-0.031	47.465	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	152	PHE	0	0.024	0.008	44.856	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	153	ALA	0	-0.042	-0.048	44.731	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.953	-0.961	43.827	-0.164	-0.164	0.000	0.000	0.000	0.000
115	A	155	GLY	0	0.047	0.017	42.243	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	156	TRP	0	-0.014	-0.018	37.438	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	157	ASN	0	-0.010	-0.006	38.819	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	158	THR	0	0.034	0.012	38.024	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	159	PHE	0	0.008	0.026	33.328	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	160	ASN	0	-0.007	-0.015	34.209	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	161	LEU	0	-0.061	-0.019	33.265	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	162	THR	0	-0.023	-0.037	32.405	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.019	0.012	29.086	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	164	GLN	0	-0.085	-0.054	28.450	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	165	GLY	0	-0.017	0.004	26.907	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	166	ASP	-1	-0.819	-0.885	24.518	-0.424	-0.424	0.000	0.000	0.000	0.000
127	A	167	VAL	0	0.048	0.003	22.529	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	168	LYS	1	0.938	0.974	18.161	0.572	0.572	0.000	0.000	0.000	0.000
129	A	169	ARG	1	0.789	0.871	17.729	0.337	0.337	0.000	0.000	0.000	0.000
130	A	170	PHE	0	-0.039	-0.014	17.418	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	171	ARG	1	0.772	0.873	13.522	1.073	1.073	0.000	0.000	0.000	0.000
132	A	172	GLY	0	0.075	0.039	11.862	0.039	0.039	0.000	0.000	0.000	0.000
133	A	173	PHE	0	-0.073	-0.059	7.217	0.467	0.467	0.000	0.000	0.000	0.000
134	A	174	ASP	-1	-0.968	-0.970	6.609	-2.188	-2.188	0.000	0.000	0.000	0.000
135	A	175	ASN	0	-0.071	-0.034	2.593	-1.857	-1.294	0.532	-0.240	-0.856	0.001
136	A	176	TRP	0	-0.021	-0.032	2.650	-0.641	0.560	1.491	-0.860	-1.831	-0.014
137	A	177	GLU	-1	-0.798	-0.890	1.689	-40.689	-41.407	20.809	-10.744	-9.347	-0.112
138	A	178	GLY	0	0.000	-0.001	3.786	1.507	1.650	0.002	-0.056	-0.089	-0.001
139	A	179	ASP	-1	-0.908	-0.945	5.769	-0.394	-0.394	0.000	0.000	0.000	0.000
140	A	180	ALA	0	-0.033	-0.022	7.212	-0.111	-0.111	0.000	0.000	0.000	0.000
141	A	181	ALA	0	0.065	0.042	5.859	0.154	0.154	0.000	0.000	0.000	0.000
142	A	182	THR	0	0.016	-0.019	7.901	0.068	0.068	0.000	0.000	0.000	0.000
143	A	183	ALA	0	-0.044	-0.016	9.963	0.204	0.204	0.000	0.000	0.000	0.000
144	A	184	CYS	0	-0.054	-0.035	11.160	0.194	0.194	0.000	0.000	0.000	0.000
145	A	185	GLU	-1	-0.824	-0.898	9.897	-2.340	-2.340	0.000	0.000	0.000	0.000
146	A	186	ALA	0	0.004	0.001	12.974	0.140	0.140	0.000	0.000	0.000	0.000
147	A	187	SER	0	-0.036	-0.014	15.883	0.098	0.098	0.000	0.000	0.000	0.000
148	A	188	LEU	0	-0.004	0.000	13.507	0.089	0.089	0.000	0.000	0.000	0.000
149	A	189	ASP	-1	-0.781	-0.863	16.824	-0.658	-0.658	0.000	0.000	0.000	0.000
150	A	190	GLN	0	0.002	-0.003	18.563	0.113	0.113	0.000	0.000	0.000	0.000
151	A	191	GLN	0	-0.025	-0.015	21.051	0.029	0.029	0.000	0.000	0.000	0.000
152	A	192	ARG	1	0.842	0.912	19.564	0.718	0.718	0.000	0.000	0.000	0.000
153	A	193	GLN	0	-0.060	-0.043	21.519	0.081	0.081	0.000	0.000	0.000	0.000
154	A	194	TRP	0	-0.029	-0.018	24.911	0.023	0.023	0.000	0.000	0.000	0.000
155	A	195	ILE	0	0.013	0.006	25.363	0.031	0.031	0.000	0.000	0.000	0.000
156	A	196	LEU	0	0.025	0.011	25.165	0.023	0.023	0.000	0.000	0.000	0.000
157	A	197	HIS	0	-0.027	-0.006	28.699	0.021	0.021	0.000	0.000	0.000	0.000
158	A	198	MET	0	0.020	0.006	30.655	0.025	0.025	0.000	0.000	0.000	0.000
159	A	199	ALA	0	0.017	0.016	31.198	0.020	0.020	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.973	0.986	32.902	0.260	0.260	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.013	-0.016	34.780	0.017	0.017	0.000	0.000	0.000	0.000
162	A	202	SER	0	-0.001	0.003	35.551	0.016	0.016	0.000	0.000	0.000	0.000
163	A	203	ALA	0	0.019	0.010	37.388	0.012	0.012	0.000	0.000	0.000	0.000
164	A	204	ALA	0	-0.076	-0.039	39.038	0.010	0.010	0.000	0.000	0.000	0.000
165	A	205	MET	0	0.013	0.021	40.514	0.012	0.012	0.000	0.000	0.000	0.000
166	A	206	ALA	0	0.005	0.004	42.016	0.009	0.009	0.000	0.000	0.000	0.000
167	A	207	LYS	1	0.960	0.969	41.265	0.191	0.191	0.000	0.000	0.000	0.000
168	A	208	GLN	0	-0.027	-0.015	45.241	0.006	0.006	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.032	0.030	46.937	0.007	0.007	0.000	0.000	0.000	0.000
170	A	210	GLN	0	0.015	-0.001	46.069	0.000	0.000	0.000	0.000	0.000	0.000
171	A	211	TYR	0	-0.037	-0.012	49.351	0.005	0.005	0.000	0.000	0.000	0.000
172	A	212	VAL	0	0.051	0.024	51.113	0.005	0.005	0.000	0.000	0.000	0.000
173	A	213	ALA	0	-0.001	0.003	52.739	0.005	0.005	0.000	0.000	0.000	0.000
174	A	214	GLN	0	-0.026	-0.028	51.462	0.001	0.001	0.000	0.000	0.000	0.000
175	A	215	LEU	0	-0.007	0.016	55.117	0.003	0.003	0.000	0.000	0.000	0.000
176	A	216	HIS	0	-0.006	-0.003	57.010	0.003	0.003	0.000	0.000	0.000	0.000
177	A	217	VAL	0	0.004	-0.002	58.081	0.004	0.004	0.000	0.000	0.000	0.000
178	A	218	TRP	0	-0.044	-0.017	59.488	0.003	0.003	0.000	0.000	0.000	0.000
179	A	219	ALA	0	0.059	0.020	61.275	0.003	0.003	0.000	0.000	0.000	0.000
180	A	220	ARG	1	0.821	0.899	63.210	0.077	0.077	0.000	0.000	0.000	0.000
181	A	221	ARG	1	0.844	0.920	61.857	0.086	0.086	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.806	-0.886	64.746	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	223	HIS	0	-0.033	0.005	67.277	0.003	0.003	0.000	0.000	0.000	0.000
184	A	224	PRO	0	-0.047	-0.019	69.106	0.000	0.000	0.000	0.000	0.000	0.000
185	A	225	THR	0	0.024	-0.007	71.006	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	226	TYR	0	-0.007	-0.014	72.796	0.002	0.002	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.948	-0.975	74.704	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	228	ASP	-1	-0.824	-0.880	75.825	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	229	ILE	0	-0.039	-0.009	74.313	0.001	0.001	0.000	0.000	0.000	0.000
190	A	230	VAL	0	0.014	0.005	78.472	0.002	0.002	0.000	0.000	0.000	0.000
191	A	231	GLY	0	0.001	0.011	80.490	0.002	0.002	0.000	0.000	0.000	0.000
192	A	232	LEU	0	-0.017	-0.007	80.699	0.002	0.002	0.000	0.000	0.000	0.000
193	A	233	GLU	-1	-0.806	-0.890	81.052	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	234	ARG	1	0.785	0.856	84.333	0.043	0.043	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.010	0.006	85.898	0.001	0.001	0.000	0.000	0.000	0.000
196	A	236	TYR	0	0.028	0.002	86.948	0.001	0.001	0.000	0.000	0.000	0.000
197	A	237	ALA	0	-0.048	-0.021	88.487	0.001	0.001	0.000	0.000	0.000	0.000
198	A	238	GLU	-1	-0.840	-0.884	90.381	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	239	ASN	0	-0.002	0.015	91.683	0.001	0.001	0.000	0.000	0.000	0.000
200	A	240	PRO	0	0.008	-0.013	93.177	0.000	0.000	0.000	0.000	0.000	0.000
201	A	241	SER	0	-0.006	-0.013	95.306	0.000	0.000	0.000	0.000	0.000	0.000
202	A	242	ALA	0	0.031	0.014	92.049	0.000	0.000	0.000	0.000	0.000	0.000
203	A	243	ARG	1	0.833	0.915	90.659	0.037	0.037	0.000	0.000	0.000	0.000
204	A	244	ASP	-1	-0.946	-0.963	90.293	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	245	GLN	0	0.005	-0.008	89.504	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	246	ILE	0	-0.018	-0.003	85.960	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	247	LEU	0	0.006	0.008	85.274	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	248	PRO	0	0.016	-0.005	83.631	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	249	VAL	0	0.015	0.029	81.103	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	250	TYR	0	-0.024	-0.031	80.174	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.003	0.010	79.569	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	252	GLU	-1	-0.899	-0.953	77.199	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	253	TYR	0	-0.049	-0.034	75.682	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	254	GLN	0	0.009	0.000	74.589	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	255	GLN	0	0.028	0.023	73.692	0.000	0.000	0.000	0.000	0.000	0.000
216	A	256	ARG	1	0.869	0.923	70.917	0.062	0.062	0.000	0.000	0.000	0.000
217	A	257	SER	0	-0.036	-0.025	69.850	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	258	GLU	-1	-0.882	-0.945	68.946	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	259	LYS	1	0.871	0.949	66.430	0.071	0.071	0.000	0.000	0.000	0.000
220	A	260	VAL	0	-0.035	-0.017	64.501	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	261	LEU	0	0.013	-0.001	64.015	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	262	THR	0	-0.016	-0.027	63.776	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.834	-0.910	60.270	-0.093	-0.093	0.000	0.000	0.000	0.000
224	A	264	TYR	0	-0.041	-0.037	58.470	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	265	ASN	0	-0.015	-0.025	58.816	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.031	-0.001	58.017	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.813	0.891	55.193	0.093	0.093	0.000	0.000	0.000	0.000
228	A	268	ALA	0	0.003	0.002	54.069	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	269	ALA	0	-0.010	0.005	54.002	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.054	-0.017	48.726	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	271	GLU	-1	-0.816	-0.872	45.566	-0.122	-0.122	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.003	0.002	44.589	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	273	VAL	0	-0.003	-0.003	39.448	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	274	ASN	0	-0.040	-0.023	39.790	0.003	0.003	0.000	0.000	0.000	0.000
235	A	275	PRO	0	0.031	0.022	34.915	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	276	PRO	0	0.008	0.015	31.720	0.007	0.007	0.000	0.000	0.000	0.000
237	A	277	LYS	1	0.925	0.956	31.866	0.144	0.144	0.000	0.000	0.000	0.000
238	A	278	PRO	0	0.001	0.014	27.681	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	279	PRO	0	-0.007	0.002	24.069	0.017	0.017	0.000	0.000	0.000	0.000
240	A	280	PRO	0	-0.002	-0.027	24.216	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	281	ALA	0	0.007	0.016	20.864	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	282	ILE	0	0.020	0.001	15.176	0.003	0.003	0.000	0.000	0.000	0.000
243	A	283	LYS	1	0.908	0.983	17.254	0.120	0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:THR)