FMO DATABASE

FMODB ID: 3JM2L

Calculation Name: 3MIZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MIZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2K0Z9

Base Structure: X-ray

Registration Date: 2023-09-23

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3845925.604994
FMO2-HF: Nuclear repulsion	3735394.523796
FMO2-HF: Total energy	-110531.081198
FMO2-MP2: Total energy	-110851.694761

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:58:ARG)

Summations of interaction energy for fragment #1(A:58:ARG)

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.
-159.097	-146.392	3.363	-7.505	-8.56	-0.064

Interaction energy analysis for fragmet #1(A:58:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.903 / q_NPA : 0.955

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	60	ASN	0	-0.060	-0.042	2.910	0.560	3.925	0.086	-1.520	-1.931	0.002
4	A	61	THR	0	0.010	0.005	4.221	5.421	5.543	0.000	-0.020	-0.102	0.000
5	A	62	PHE	0	-0.020	-0.011	5.415	-2.447	-2.447	0.000	0.000	0.000	0.000
6	A	63	GLY	0	0.036	0.014	9.235	1.897	1.897	0.000	0.000	0.000	0.000
7	A	64	ILE	0	-0.020	-0.014	12.002	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	65	ILE	0	0.010	0.011	15.278	0.556	0.556	0.000	0.000	0.000	0.000
9	A	66	THR	0	0.028	0.002	17.683	0.286	0.286	0.000	0.000	0.000	0.000
10	A	67	ASP	-1	-0.766	-0.859	21.118	-12.276	-12.276	0.000	0.000	0.000	0.000
11	A	68	TYR	0	0.003	-0.022	24.571	0.231	0.231	0.000	0.000	0.000	0.000
12	A	69	VAL	0	0.061	0.028	23.541	0.379	0.379	0.000	0.000	0.000	0.000
13	A	70	SER	0	-0.075	-0.039	26.321	0.139	0.139	0.000	0.000	0.000	0.000
14	A	71	THR	0	-0.029	-0.022	28.672	0.391	0.391	0.000	0.000	0.000	0.000
15	A	72	THR	0	-0.041	0.008	28.994	0.388	0.388	0.000	0.000	0.000	0.000
16	A	73	PRO	0	0.011	-0.002	28.406	-0.455	-0.455	0.000	0.000	0.000	0.000
17	A	74	TYR	0	0.018	0.011	29.636	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	75	SER	0	0.020	-0.017	25.666	0.122	0.122	0.000	0.000	0.000	0.000
19	A	76	VAL	0	0.024	0.017	24.110	-0.586	-0.586	0.000	0.000	0.000	0.000
20	A	77	ASP	-1	-0.806	-0.903	23.236	-11.904	-11.904	0.000	0.000	0.000	0.000
21	A	78	ILE	0	0.008	0.022	19.425	-0.367	-0.367	0.000	0.000	0.000	0.000
22	A	79	VAL	0	0.035	0.012	18.808	-0.785	-0.785	0.000	0.000	0.000	0.000
23	A	80	ARG	1	0.904	0.972	18.911	11.302	11.302	0.000	0.000	0.000	0.000
24	A	81	GLY	0	0.019	0.006	19.755	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	82	ILE	0	-0.040	-0.009	13.898	-0.612	-0.612	0.000	0.000	0.000	0.000
26	A	83	GLN	0	-0.022	-0.017	14.966	-0.860	-0.860	0.000	0.000	0.000	0.000
27	A	84	ASP	-1	-0.820	-0.896	15.970	-14.432	-14.432	0.000	0.000	0.000	0.000
28	A	85	TRP	0	-0.055	-0.030	8.889	-0.277	-0.277	0.000	0.000	0.000	0.000
29	A	86	ALA	0	0.006	0.011	11.797	-0.814	-0.814	0.000	0.000	0.000	0.000
30	A	87	ASN	0	0.013	-0.001	12.038	-1.489	-1.489	0.000	0.000	0.000	0.000
31	A	88	ALA	0	-0.062	-0.018	14.606	0.222	0.222	0.000	0.000	0.000	0.000
32	A	89	ASN	0	-0.096	-0.065	10.240	-0.287	-0.287	0.000	0.000	0.000	0.000
33	A	90	GLY	0	-0.007	0.008	9.193	-2.250	-2.250	0.000	0.000	0.000	0.000
34	A	91	LYS	1	0.854	0.946	4.610	38.012	38.086	-0.001	-0.001	-0.072	0.000
35	A	92	THR	0	-0.007	0.009	8.563	2.359	2.359	0.000	0.000	0.000	0.000
36	A	93	ILE	0	0.009	-0.001	10.021	-1.832	-1.832	0.000	0.000	0.000	0.000
37	A	94	LEU	0	-0.003	0.011	11.609	1.334	1.334	0.000	0.000	0.000	0.000
38	A	95	ILE	0	-0.006	-0.004	14.313	-0.542	-0.542	0.000	0.000	0.000	0.000
39	A	96	ALA	0	0.018	0.017	17.338	0.489	0.489	0.000	0.000	0.000	0.000
40	A	97	ASN	0	0.015	-0.009	19.045	-0.257	-0.257	0.000	0.000	0.000	0.000
41	A	98	THR	0	0.079	0.038	21.706	0.403	0.403	0.000	0.000	0.000	0.000
42	A	99	GLY	0	-0.055	-0.026	23.948	0.454	0.454	0.000	0.000	0.000	0.000
43	A	100	GLY	0	-0.009	-0.017	26.266	0.463	0.463	0.000	0.000	0.000	0.000
44	A	101	SER	0	-0.080	-0.019	26.985	0.166	0.166	0.000	0.000	0.000	0.000
45	A	102	SER	0	0.126	0.047	25.571	-0.353	-0.353	0.000	0.000	0.000	0.000
46	A	103	GLU	-1	-0.905	-0.959	24.832	-11.572	-11.572	0.000	0.000	0.000	0.000
47	A	104	ARG	1	0.951	0.962	24.444	10.721	10.721	0.000	0.000	0.000	0.000
48	A	105	GLU	-1	-0.773	-0.871	20.579	-15.453	-15.453	0.000	0.000	0.000	0.000
49	A	106	VAL	0	0.016	0.023	20.071	-0.997	-0.997	0.000	0.000	0.000	0.000
50	A	107	GLU	-1	-0.989	-1.000	19.790	-14.072	-14.072	0.000	0.000	0.000	0.000
51	A	108	ILE	0	-0.004	-0.009	17.019	-0.749	-0.749	0.000	0.000	0.000	0.000
52	A	109	TRP	0	0.005	0.007	13.255	-1.809	-1.809	0.000	0.000	0.000	0.000
53	A	110	LYS	1	0.926	0.962	14.637	14.446	14.446	0.000	0.000	0.000	0.000
54	A	111	MET	0	-0.019	-0.010	15.020	-1.070	-1.070	0.000	0.000	0.000	0.000
55	A	112	PHE	0	0.040	0.006	11.536	-0.949	-0.949	0.000	0.000	0.000	0.000
56	A	113	GLN	0	0.019	0.016	10.378	-3.068	-3.068	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.094	-0.047	10.382	-2.079	-2.079	0.000	0.000	0.000	0.000
58	A	115	HIS	0	-0.048	-0.030	10.584	0.219	0.219	0.000	0.000	0.000	0.000
59	A	116	ARG	1	0.866	0.940	5.527	26.462	26.462	0.000	0.000	0.000	0.000
60	A	117	ILE	0	0.000	0.018	5.277	-4.635	-4.635	0.000	0.000	0.000	0.000
61	A	118	ASP	-1	-0.778	-0.886	2.524	-81.200	-74.355	2.908	-4.943	-4.809	-0.057
62	A	119	GLY	0	0.003	-0.011	4.564	-1.961	-1.898	-0.001	-0.009	-0.052	0.000
63	A	120	VAL	0	-0.011	-0.001	7.799	1.598	1.598	0.000	0.000	0.000	0.000
64	A	121	LEU	0	-0.016	-0.007	11.529	0.407	0.407	0.000	0.000	0.000	0.000
65	A	122	TYR	0	-0.017	-0.024	14.225	0.722	0.722	0.000	0.000	0.000	0.000
66	A	123	VAL	0	0.011	-0.007	17.493	0.389	0.389	0.000	0.000	0.000	0.000
67	A	124	THR	0	0.033	0.024	20.151	0.093	0.093	0.000	0.000	0.000	0.000
68	A	125	MET	0	-0.054	-0.027	22.983	0.158	0.158	0.000	0.000	0.000	0.000
69	A	126	TYR	0	0.037	0.021	26.430	0.344	0.344	0.000	0.000	0.000	0.000
70	A	127	ARG	1	0.857	0.930	27.348	10.614	10.614	0.000	0.000	0.000	0.000
71	A	128	ARG	1	0.881	0.937	25.883	12.247	12.247	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.023	-0.002	26.506	-0.341	-0.341	0.000	0.000	0.000	0.000
73	A	130	VAL	0	-0.044	-0.043	23.967	0.458	0.458	0.000	0.000	0.000	0.000
74	A	131	ASP	-1	-0.710	-0.816	22.535	-13.714	-13.714	0.000	0.000	0.000	0.000
75	A	132	PRO	0	-0.051	-0.025	18.494	0.233	0.233	0.000	0.000	0.000	0.000
76	A	133	GLU	-1	-0.895	-0.946	21.096	-12.731	-12.731	0.000	0.000	0.000	0.000
77	A	134	SER	0	0.000	-0.018	16.796	0.160	0.160	0.000	0.000	0.000	0.000
78	A	135	GLY	0	-0.039	-0.023	18.204	-0.592	-0.592	0.000	0.000	0.000	0.000
79	A	136	ASP	-1	-0.931	-0.967	17.858	-15.173	-15.173	0.000	0.000	0.000	0.000
80	A	137	VAL	0	-0.106	-0.043	12.948	-1.020	-1.020	0.000	0.000	0.000	0.000
81	A	138	SER	0	-0.011	0.000	11.055	0.210	0.210	0.000	0.000	0.000	0.000
82	A	139	ILE	0	0.014	-0.002	8.173	-2.289	-2.289	0.000	0.000	0.000	0.000
83	A	140	PRO	0	-0.003	0.019	5.603	3.168	3.168	0.000	0.000	0.000	0.000
84	A	141	THR	0	0.024	-0.008	8.931	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	142	VAL	0	-0.012	0.009	11.968	0.621	0.621	0.000	0.000	0.000	0.000
86	A	143	MET	0	-0.041	-0.008	14.365	0.046	0.046	0.000	0.000	0.000	0.000
87	A	144	ILE	0	-0.001	-0.011	16.007	0.247	0.247	0.000	0.000	0.000	0.000
88	A	145	ASN	0	-0.024	-0.029	19.886	0.491	0.491	0.000	0.000	0.000	0.000
89	A	146	CYS	0	-0.065	-0.014	21.931	0.360	0.360	0.000	0.000	0.000	0.000
90	A	147	ARG	1	0.982	1.000	22.577	10.802	10.802	0.000	0.000	0.000	0.000
91	A	148	PRO	0	-0.004	0.008	21.078	0.375	0.375	0.000	0.000	0.000	0.000
92	A	149	GLN	0	-0.004	-0.015	23.270	0.429	0.429	0.000	0.000	0.000	0.000
93	A	150	THR	0	-0.073	-0.059	23.021	0.622	0.622	0.000	0.000	0.000	0.000
94	A	151	ARG	1	0.903	0.935	23.185	11.414	11.414	0.000	0.000	0.000	0.000
95	A	152	GLU	-1	-0.964	-1.003	20.591	-13.525	-13.525	0.000	0.000	0.000	0.000
96	A	153	LEU	0	0.003	0.029	18.589	-0.561	-0.561	0.000	0.000	0.000	0.000
97	A	154	LEU	0	0.005	-0.011	14.401	-1.094	-1.094	0.000	0.000	0.000	0.000
98	A	155	PRO	0	-0.021	0.015	13.856	1.076	1.076	0.000	0.000	0.000	0.000
99	A	156	SER	0	-0.005	0.000	17.132	0.006	0.006	0.000	0.000	0.000	0.000
100	A	157	ILE	0	-0.010	-0.003	18.763	0.353	0.353	0.000	0.000	0.000	0.000
101	A	158	GLU	-1	-0.842	-0.926	21.095	-12.116	-12.116	0.000	0.000	0.000	0.000
102	A	159	PRO	0	0.026	0.029	24.547	0.040	0.040	0.000	0.000	0.000	0.000
103	A	160	ASP	-1	-0.841	-0.941	27.490	-9.740	-9.740	0.000	0.000	0.000	0.000
104	A	161	ASP	-1	-0.797	-0.893	30.671	-9.686	-9.686	0.000	0.000	0.000	0.000
105	A	162	TYR	0	0.011	0.017	33.348	0.341	0.341	0.000	0.000	0.000	0.000
106	A	163	GLN	0	-0.011	-0.026	32.963	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	164	GLY	0	0.013	0.019	34.543	0.227	0.227	0.000	0.000	0.000	0.000
108	A	165	ALA	0	0.019	0.021	35.838	0.232	0.232	0.000	0.000	0.000	0.000
109	A	166	ARG	1	0.965	0.979	35.667	8.724	8.724	0.000	0.000	0.000	0.000
110	A	167	ASP	-1	-0.857	-0.931	37.286	-8.123	-8.123	0.000	0.000	0.000	0.000
111	A	168	LEU	0	-0.029	-0.002	39.118	0.198	0.198	0.000	0.000	0.000	0.000
112	A	169	THR	0	0.020	-0.009	41.534	0.236	0.236	0.000	0.000	0.000	0.000
113	A	170	ARG	1	0.948	0.966	42.189	7.406	7.406	0.000	0.000	0.000	0.000
114	A	171	TYR	0	-0.062	-0.044	43.271	0.191	0.191	0.000	0.000	0.000	0.000
115	A	172	LEU	0	-0.005	-0.013	45.258	0.190	0.190	0.000	0.000	0.000	0.000
116	A	173	LEU	0	-0.018	0.005	47.492	0.159	0.159	0.000	0.000	0.000	0.000
117	A	174	GLU	-1	-0.965	-0.984	46.298	-6.705	-6.705	0.000	0.000	0.000	0.000
118	A	175	ARG	1	0.810	0.915	45.639	6.824	6.824	0.000	0.000	0.000	0.000
119	A	176	GLY	0	0.035	0.013	51.404	0.068	0.068	0.000	0.000	0.000	0.000
120	A	177	HIS	1	0.815	0.905	50.733	6.205	6.205	0.000	0.000	0.000	0.000
121	A	178	ARG	1	0.915	0.941	53.011	5.810	5.810	0.000	0.000	0.000	0.000
122	A	179	ARG	1	0.994	1.029	55.002	5.304	5.304	0.000	0.000	0.000	0.000
123	A	180	ILE	0	-0.038	-0.022	48.531	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	181	GLY	0	0.073	0.029	50.564	0.041	0.041	0.000	0.000	0.000	0.000
125	A	182	TYR	0	-0.008	-0.009	40.799	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	183	ILE	0	0.020	0.009	45.902	0.070	0.070	0.000	0.000	0.000	0.000
127	A	184	ARG	1	0.896	0.934	43.060	7.088	7.088	0.000	0.000	0.000	0.000
128	A	185	LEU	0	0.043	0.018	35.869	0.079	0.079	0.000	0.000	0.000	0.000
129	A	186	ASN	0	-0.054	-0.059	38.049	0.137	0.137	0.000	0.000	0.000	0.000
130	A	187	PRO	0	0.034	0.002	38.581	-0.202	-0.202	0.000	0.000	0.000	0.000
131	A	188	ILE	0	-0.041	0.011	35.900	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	189	LEU	0	-0.028	-0.013	33.038	-0.321	-0.321	0.000	0.000	0.000	0.000
133	A	190	LEU	0	0.046	0.019	30.445	0.148	0.148	0.000	0.000	0.000	0.000
134	A	191	GLY	0	0.022	0.000	33.063	0.132	0.132	0.000	0.000	0.000	0.000
135	A	192	ALA	0	0.001	-0.001	33.878	0.157	0.157	0.000	0.000	0.000	0.000
136	A	193	GLU	-1	-0.847	-0.926	37.413	-7.589	-7.589	0.000	0.000	0.000	0.000
137	A	194	LEU	0	-0.006	0.003	32.682	0.094	0.094	0.000	0.000	0.000	0.000
138	A	195	ARG	1	0.776	0.881	32.828	9.272	9.272	0.000	0.000	0.000	0.000
139	A	196	LEU	0	-0.014	0.000	38.451	0.238	0.238	0.000	0.000	0.000	0.000
140	A	197	ASP	-1	-0.893	-0.953	39.156	-7.824	-7.824	0.000	0.000	0.000	0.000
141	A	198	ALA	0	-0.063	-0.035	38.896	0.161	0.161	0.000	0.000	0.000	0.000
142	A	199	PHE	0	-0.008	0.013	40.975	0.170	0.170	0.000	0.000	0.000	0.000
143	A	200	ARG	1	0.973	0.978	44.000	6.986	6.986	0.000	0.000	0.000	0.000
144	A	201	ARG	1	0.967	0.983	42.593	7.319	7.319	0.000	0.000	0.000	0.000
145	A	202	THR	0	-0.044	-0.029	42.491	0.143	0.143	0.000	0.000	0.000	0.000
146	A	203	THR	0	0.013	0.010	45.330	0.155	0.155	0.000	0.000	0.000	0.000
147	A	204	SER	0	0.016	0.000	48.354	0.152	0.152	0.000	0.000	0.000	0.000
148	A	205	GLU	-1	-1.070	-1.029	45.086	-7.031	-7.031	0.000	0.000	0.000	0.000
149	A	206	PHE	0	-0.060	-0.031	48.819	0.084	0.084	0.000	0.000	0.000	0.000
150	A	207	GLY	0	0.002	-0.005	50.670	0.118	0.118	0.000	0.000	0.000	0.000
151	A	208	LEU	0	-0.097	-0.012	51.536	0.117	0.117	0.000	0.000	0.000	0.000
152	A	209	THR	0	0.011	-0.001	53.261	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	210	GLU	-1	-0.851	-0.969	50.852	-6.386	-6.386	0.000	0.000	0.000	0.000
154	A	211	ASN	0	-0.072	-0.040	53.959	0.014	0.014	0.000	0.000	0.000	0.000
155	A	212	ASP	-1	-0.847	-0.903	54.980	-5.578	-5.578	0.000	0.000	0.000	0.000
156	A	213	LEU	0	-0.095	-0.035	50.307	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	214	SER	0	0.030	0.028	52.149	0.118	0.118	0.000	0.000	0.000	0.000
158	A	215	ILE	0	-0.013	-0.004	47.434	-0.137	-0.137	0.000	0.000	0.000	0.000
159	A	216	SER	0	-0.010	-0.011	48.804	0.137	0.137	0.000	0.000	0.000	0.000
160	A	217	LEU	0	0.002	0.005	45.023	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	218	GLY	0	0.044	0.023	45.348	0.147	0.147	0.000	0.000	0.000	0.000
162	A	219	MET	0	-0.012	-0.010	40.631	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	220	ASP	-1	-0.852	-0.892	42.822	-7.018	-7.018	0.000	0.000	0.000	0.000
164	A	221	GLY	0	0.095	0.051	42.258	0.071	0.071	0.000	0.000	0.000	0.000
165	A	222	PRO	0	-0.026	-0.023	38.093	-0.179	-0.179	0.000	0.000	0.000	0.000
166	A	223	VAL	0	0.026	0.006	33.633	0.078	0.078	0.000	0.000	0.000	0.000
167	A	224	GLY	0	-0.025	0.001	35.635	-0.172	-0.172	0.000	0.000	0.000	0.000
168	A	225	ALA	0	-0.052	-0.034	36.618	0.029	0.029	0.000	0.000	0.000	0.000
169	A	226	GLU	-1	-0.864	-0.917	38.612	-8.176	-8.176	0.000	0.000	0.000	0.000
170	A	227	ASN	0	-0.039	0.012	42.060	0.164	0.164	0.000	0.000	0.000	0.000
171	A	228	ASN	0	0.017	-0.014	42.795	0.109	0.109	0.000	0.000	0.000	0.000
172	A	229	TYR	0	-0.032	-0.043	45.951	0.142	0.142	0.000	0.000	0.000	0.000
173	A	230	VAL	0	0.014	0.009	44.416	0.114	0.114	0.000	0.000	0.000	0.000
174	A	231	PHE	0	0.002	0.016	47.824	0.106	0.106	0.000	0.000	0.000	0.000
175	A	232	ALA	0	-0.003	-0.004	50.598	0.117	0.117	0.000	0.000	0.000	0.000
176	A	233	ALA	0	0.028	0.017	49.943	0.112	0.112	0.000	0.000	0.000	0.000
177	A	234	ALA	0	0.023	-0.006	50.009	0.072	0.072	0.000	0.000	0.000	0.000
178	A	235	THR	0	-0.034	-0.024	51.968	0.121	0.121	0.000	0.000	0.000	0.000
179	A	236	GLU	-1	-0.968	-0.977	55.367	-5.351	-5.351	0.000	0.000	0.000	0.000
180	A	237	MET	0	0.001	0.008	50.249	0.051	0.051	0.000	0.000	0.000	0.000
181	A	238	LEU	0	-0.043	-0.033	53.166	0.058	0.058	0.000	0.000	0.000	0.000
182	A	239	LYS	1	0.895	0.948	56.786	5.431	5.431	0.000	0.000	0.000	0.000
183	A	240	GLN	0	-0.055	-0.012	56.251	0.103	0.103	0.000	0.000	0.000	0.000
184	A	241	ASP	-1	-0.895	-0.946	60.665	-4.927	-4.927	0.000	0.000	0.000	0.000
185	A	242	ASP	-1	-0.958	-0.975	60.836	-5.083	-5.083	0.000	0.000	0.000	0.000
186	A	243	ARG	1	0.899	0.962	57.521	5.258	5.258	0.000	0.000	0.000	0.000
187	A	244	PRO	0	-0.010	0.000	53.438	0.017	0.017	0.000	0.000	0.000	0.000
188	A	245	THR	0	-0.010	0.008	54.847	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	246	ALA	0	-0.007	-0.008	49.559	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	247	ILE	0	0.028	0.022	47.649	0.033	0.033	0.000	0.000	0.000	0.000
191	A	248	MET	0	-0.056	-0.026	42.636	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	249	SER	0	-0.036	-0.041	42.120	0.117	0.117	0.000	0.000	0.000	0.000
193	A	250	GLY	0	0.017	0.016	41.011	-0.145	-0.145	0.000	0.000	0.000	0.000
194	A	251	ASN	0	0.048	0.003	36.230	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	252	ASP	-1	-0.687	-0.834	36.579	-8.227	-8.227	0.000	0.000	0.000	0.000
196	A	253	GLU	-1	-0.949	-0.961	37.001	-8.236	-8.236	0.000	0.000	0.000	0.000
197	A	254	MET	0	-0.050	-0.013	39.597	0.153	0.153	0.000	0.000	0.000	0.000
198	A	255	ALA	0	0.034	0.014	42.153	0.223	0.223	0.000	0.000	0.000	0.000
199	A	256	ILE	0	0.013	0.012	41.329	0.202	0.202	0.000	0.000	0.000	0.000
200	A	257	GLN	0	-0.003	-0.022	44.545	0.321	0.321	0.000	0.000	0.000	0.000
201	A	258	ILE	0	0.033	0.018	45.742	0.177	0.177	0.000	0.000	0.000	0.000
202	A	259	TYR	0	0.000	-0.020	46.007	0.127	0.127	0.000	0.000	0.000	0.000
203	A	260	ILE	0	-0.007	-0.007	48.771	0.150	0.150	0.000	0.000	0.000	0.000
204	A	261	ALA	0	-0.005	-0.006	51.276	0.138	0.138	0.000	0.000	0.000	0.000
205	A	262	ALA	0	0.013	0.002	52.565	0.130	0.130	0.000	0.000	0.000	0.000
206	A	263	MET	0	-0.019	-0.011	52.455	0.080	0.080	0.000	0.000	0.000	0.000
207	A	264	ALA	0	-0.046	-0.010	55.429	0.115	0.115	0.000	0.000	0.000	0.000
208	A	265	LEU	0	-0.056	-0.029	57.184	0.120	0.120	0.000	0.000	0.000	0.000
209	A	266	GLY	0	-0.038	-0.010	59.010	0.087	0.087	0.000	0.000	0.000	0.000
210	A	267	LEU	0	-0.053	-0.012	56.510	0.048	0.048	0.000	0.000	0.000	0.000
211	A	268	ARG	1	0.846	0.891	55.985	5.175	5.175	0.000	0.000	0.000	0.000
212	A	269	ILE	0	0.059	0.011	49.363	0.003	0.003	0.000	0.000	0.000	0.000
213	A	270	PRO	0	0.019	0.042	51.021	0.041	0.041	0.000	0.000	0.000	0.000
214	A	271	GLN	0	-0.052	-0.024	52.634	0.028	0.028	0.000	0.000	0.000	0.000
215	A	272	ASP	-1	-0.830	-0.912	56.154	-5.314	-5.314	0.000	0.000	0.000	0.000
216	A	273	VAL	0	-0.054	-0.021	52.048	0.027	0.027	0.000	0.000	0.000	0.000
217	A	274	SER	0	-0.018	0.002	49.365	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	275	ILE	0	0.014	0.009	45.558	0.002	0.002	0.000	0.000	0.000	0.000
219	A	276	VAL	0	0.000	0.029	42.725	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	277	GLY	0	0.014	-0.002	40.601	0.071	0.071	0.000	0.000	0.000	0.000
221	A	278	PHE	0	-0.009	-0.047	33.336	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	279	ASP	-1	-0.820	-0.923	32.995	-9.291	-9.291	0.000	0.000	0.000	0.000
223	A	280	ASP	-1	-0.818	-0.922	32.366	-9.252	-9.252	0.000	0.000	0.000	0.000
224	A	281	PHE	0	-0.025	-0.009	32.551	-0.320	-0.320	0.000	0.000	0.000	0.000
225	A	282	ARG	1	0.881	0.903	28.147	10.504	10.504	0.000	0.000	0.000	0.000
226	A	283	THR	0	-0.025	-0.006	34.667	0.146	0.146	0.000	0.000	0.000	0.000
227	A	284	VAL	0	0.004	0.008	36.549	0.232	0.232	0.000	0.000	0.000	0.000
228	A	285	THR	0	-0.018	-0.003	36.739	0.233	0.233	0.000	0.000	0.000	0.000
229	A	286	MET	0	-0.003	0.002	37.202	0.049	0.049	0.000	0.000	0.000	0.000
230	A	287	ALA	0	-0.063	-0.015	40.304	0.141	0.141	0.000	0.000	0.000	0.000
231	A	288	LEU	0	-0.048	-0.029	42.555	0.217	0.217	0.000	0.000	0.000	0.000
232	A	289	LYS	1	0.913	0.984	44.269	7.008	7.008	0.000	0.000	0.000	0.000
233	A	290	PRO	0	-0.018	-0.019	47.587	0.119	0.119	0.000	0.000	0.000	0.000
234	A	291	GLU	-1	-0.848	-0.920	41.985	-7.520	-7.520	0.000	0.000	0.000	0.000
235	A	292	LEU	0	0.003	-0.006	40.347	0.077	0.077	0.000	0.000	0.000	0.000
236	A	293	THR	0	0.006	0.009	40.871	-0.215	-0.215	0.000	0.000	0.000	0.000
237	A	294	THR	0	-0.008	-0.006	36.563	0.016	0.016	0.000	0.000	0.000	0.000
238	A	295	ALA	0	0.054	0.042	35.421	0.013	0.013	0.000	0.000	0.000	0.000
239	A	296	ALA	0	-0.015	-0.018	31.590	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	297	LEU	0	0.020	0.019	28.797	-0.155	-0.155	0.000	0.000	0.000	0.000
241	A	298	PRO	0	-0.007	0.006	25.854	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	299	TYR	0	0.032	-0.004	24.377	-0.679	-0.679	0.000	0.000	0.000	0.000
243	A	300	TYR	0	-0.087	-0.058	21.827	-0.636	-0.636	0.000	0.000	0.000	0.000
244	A	301	ASP	-1	-0.872	-0.957	21.215	-12.996	-12.996	0.000	0.000	0.000	0.000
245	A	302	LEU	0	-0.026	-0.008	20.502	-0.677	-0.677	0.000	0.000	0.000	0.000
246	A	303	GLY	0	0.002	0.003	18.287	-0.841	-0.841	0.000	0.000	0.000	0.000
247	A	304	ARG	1	0.917	0.958	16.500	14.377	14.377	0.000	0.000	0.000	0.000
248	A	305	GLU	-1	-0.975	-0.990	15.860	-16.691	-16.691	0.000	0.000	0.000	0.000
249	A	306	GLY	0	0.016	0.000	15.686	-0.938	-0.938	0.000	0.000	0.000	0.000
250	A	307	ALA	0	0.012	0.005	12.301	-1.439	-1.439	0.000	0.000	0.000	0.000
251	A	308	LYS	1	0.943	0.983	10.993	16.125	16.125	0.000	0.000	0.000	0.000
252	A	309	TRP	0	-0.024	-0.020	11.433	-1.297	-1.297	0.000	0.000	0.000	0.000
253	A	310	LEU	0	0.009	0.005	8.371	-1.287	-1.287	0.000	0.000	0.000	0.000
254	A	311	ASN	0	0.003	-0.014	6.690	-6.671	-6.671	0.000	0.000	0.000	0.000
255	A	312	ASP	-1	-0.902	-0.958	6.784	-28.131	-28.131	0.000	0.000	0.000	0.000
256	A	313	LEU	0	-0.027	-0.002	8.314	-1.046	-1.046	0.000	0.000	0.000	0.000
257	A	314	ILE	0	-0.059	-0.026	2.485	-5.151	-4.050	0.366	-0.380	-1.087	-0.004
258	A	315	ALA	0	-0.092	-0.039	3.453	-14.796	-13.687	0.006	-0.631	-0.483	-0.005
259	A	316	GLY	0	-0.032	-0.011	5.259	2.947	2.973	-0.001	-0.001	-0.024	0.000
260	A	317	GLU	-1	-0.915	-0.966	7.235	-20.529	-20.529	0.000	0.000	0.000	0.000
261	A	318	LYS	1	0.920	0.971	10.838	17.761	17.761	0.000	0.000	0.000	0.000
262	A	319	ILE	0	-0.006	0.000	13.275	1.621	1.621	0.000	0.000	0.000	0.000
263	A	320	TYR	0	-0.042	-0.028	15.174	-0.387	-0.387	0.000	0.000	0.000	0.000
264	A	321	PRO	0	0.020	0.011	15.957	0.157	0.157	0.000	0.000	0.000	0.000
265	A	322	GLY	0	0.053	0.030	17.347	0.484	0.484	0.000	0.000	0.000	0.000
266	A	323	SER	0	-0.038	-0.018	20.129	-0.391	-0.391	0.000	0.000	0.000	0.000
267	A	324	ARG	1	0.956	0.986	17.023	16.816	16.816	0.000	0.000	0.000	0.000
268	A	325	VAL	0	0.031	0.008	22.958	-0.105	-0.105	0.000	0.000	0.000	0.000
269	A	326	VAL	0	-0.026	-0.012	23.361	0.171	0.171	0.000	0.000	0.000	0.000
270	A	327	SER	0	-0.011	-0.011	26.473	0.094	0.094	0.000	0.000	0.000	0.000
271	A	328	CYS	0	-0.013	-0.010	29.326	-0.300	-0.300	0.000	0.000	0.000	0.000
272	A	329	LYS	1	0.964	0.979	29.005	10.645	10.645	0.000	0.000	0.000	0.000
273	A	330	LEU	0	0.034	0.029	33.489	0.023	0.023	0.000	0.000	0.000	0.000
274	A	331	VAL	0	-0.049	-0.028	35.110	0.001	0.001	0.000	0.000	0.000	0.000
275	A	332	GLU	-1	-0.843	-0.908	37.872	-6.948	-6.948	0.000	0.000	0.000	0.000
276	A	333	ARG	1	0.802	0.893	36.252	8.181	8.181	0.000	0.000	0.000	0.000
277	A	334	SER	0	-0.018	-0.018	43.263	0.150	0.150	0.000	0.000	0.000	0.000
278	A	335	SER	0	-0.017	-0.008	45.377	0.111	0.111	0.000	0.000	0.000	0.000
279	A	336	ALA	0	0.003	-0.011	47.165	0.073	0.073	0.000	0.000	0.000	0.000
280	A	337	ALA	0	0.011	0.013	48.778	0.002	0.002	0.000	0.000	0.000	0.000
281	A	338	PHE	0	-0.007	0.008	51.943	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ARG)