FMO DATABASE

FMODB ID: ZV36N

Calculation Name: 3ODN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ODN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VUG1

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	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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5687311.130858
FMO2-HF: Nuclear repulsion	5531751.782158
FMO2-HF: Total energy	-155559.3487
FMO2-MP2: Total energy	-155996.025745

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:117:THR)

Summations of interaction energy for fragment #1(A:117: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.
-10.433	-2.145	0.894	-4.437	-4.743	0.006

Interaction energy analysis for fragmet #1(A:117:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.005

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	119	CYS	0	-0.077	-0.035	2.736	-7.571	-1.611	0.513	-3.104	-3.368	0.017
4	A	120	THR	0	0.025	-0.024	2.895	-3.732	-2.572	0.205	-0.678	-0.686	-0.005
5	A	121	TYR	0	0.087	0.042	5.451	0.309	0.309	0.000	0.000	0.000	0.000
6	A	122	ASN	0	0.020	-0.018	7.174	0.412	0.412	0.000	0.000	0.000	0.000
7	A	123	MET	0	-0.047	0.024	7.134	0.019	0.019	0.000	0.000	0.000	0.000
8	A	124	GLU	-1	-0.868	-0.932	6.468	0.374	0.374	0.000	0.000	0.000	0.000
9	A	125	THR	0	0.000	-0.007	8.507	0.076	0.076	0.000	0.000	0.000	0.000
10	A	126	ARG	1	0.908	0.955	11.662	0.164	0.164	0.000	0.000	0.000	0.000
11	A	127	MET	0	-0.004	-0.001	10.062	0.053	0.053	0.000	0.000	0.000	0.000
12	A	128	ALA	0	0.049	0.019	12.763	0.062	0.062	0.000	0.000	0.000	0.000
13	A	129	MET	0	-0.058	-0.029	14.199	0.003	0.003	0.000	0.000	0.000	0.000
14	A	130	GLN	0	-0.012	-0.013	15.147	0.026	0.026	0.000	0.000	0.000	0.000
15	A	131	SER	0	0.035	0.034	15.271	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	132	ARG	1	0.924	0.957	17.460	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	133	GLN	0	-0.023	-0.026	19.908	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	134	GLN	0	-0.032	0.000	18.731	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	135	LEU	0	0.020	0.017	22.008	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	136	GLU	-1	-0.881	-0.957	23.752	0.086	0.086	0.000	0.000	0.000	0.000
21	A	137	GLY	0	-0.009	0.001	25.479	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	138	HIS	0	0.041	0.015	24.887	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	139	THR	0	0.000	-0.004	27.579	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	140	LYS	1	0.963	0.980	29.789	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	141	ASP	-1	-0.885	-0.906	31.338	0.065	0.065	0.000	0.000	0.000	0.000
26	A	142	GLN	0	0.036	0.006	31.959	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	143	ILE	0	-0.024	-0.006	32.372	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	144	SER	0	-0.051	-0.051	35.380	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	145	ARG	1	0.922	0.969	35.132	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	146	MET	0	-0.003	0.024	38.693	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	147	SER	0	-0.066	-0.069	39.955	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	148	GLY	0	0.044	0.036	41.546	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	149	ILE	0	-0.052	-0.036	42.857	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	150	LEU	0	-0.007	-0.001	43.378	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	151	GLY	0	0.076	0.040	45.902	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	152	SER	0	-0.065	-0.032	47.558	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	153	LYS	1	0.841	0.907	49.293	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	154	ALA	0	0.027	0.030	50.444	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	155	THR	0	-0.042	-0.025	51.488	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	156	LYS	1	0.985	1.005	53.578	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	157	PHE	0	-0.028	0.002	55.162	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	158	LYS	1	0.902	0.934	53.226	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	159	ASP	-1	-0.940	-0.954	58.139	0.023	0.023	0.000	0.000	0.000	0.000
44	A	160	ILE	0	0.013	-0.014	58.230	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	161	PHE	0	0.010	0.009	61.174	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	162	THR	0	-0.014	-0.015	62.164	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	163	ALA	0	-0.009	0.008	64.201	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	164	LEU	0	0.018	0.008	65.687	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	165	LEU	0	-0.014	-0.003	67.110	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	166	LYS	1	0.952	0.969	67.653	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	167	GLU	-1	-0.918	-0.954	70.129	0.018	0.018	0.000	0.000	0.000	0.000
52	A	168	SER	0	0.005	-0.006	71.648	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	169	ARG	1	0.846	0.925	72.993	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	170	THR	0	-0.040	-0.037	74.110	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	171	GLN	0	0.048	0.021	75.185	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	172	PHE	0	-0.016	0.004	77.425	0.000	0.000	0.000	0.000	0.000	0.000
57	A	173	ASN	0	0.029	0.032	79.157	0.000	0.000	0.000	0.000	0.000	0.000
58	A	174	SER	0	-0.035	-0.023	80.207	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	175	MET	0	-0.003	0.008	81.401	0.000	0.000	0.000	0.000	0.000	0.000
60	A	176	PHE	0	-0.012	-0.001	82.548	0.000	0.000	0.000	0.000	0.000	0.000
61	A	177	ILE	0	0.033	0.018	84.584	0.000	0.000	0.000	0.000	0.000	0.000
62	A	178	ARG	1	0.874	0.938	85.523	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	179	THR	0	-0.027	-0.015	86.802	0.000	0.000	0.000	0.000	0.000	0.000
64	A	180	TYR	0	0.016	-0.005	86.167	0.000	0.000	0.000	0.000	0.000	0.000
65	A	181	GLY	0	0.032	0.037	90.081	0.000	0.000	0.000	0.000	0.000	0.000
66	A	182	VAL	0	0.047	-0.006	90.357	0.000	0.000	0.000	0.000	0.000	0.000
67	A	183	ILE	0	-0.024	0.000	90.937	0.000	0.000	0.000	0.000	0.000	0.000
68	A	184	TYR	0	-0.032	-0.030	82.474	0.000	0.000	0.000	0.000	0.000	0.000
69	A	185	GLU	-1	-0.910	-0.968	87.438	0.011	0.011	0.000	0.000	0.000	0.000
70	A	186	ARG	1	0.926	0.972	87.959	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	187	ASN	0	-0.027	-0.011	87.352	0.000	0.000	0.000	0.000	0.000	0.000
72	A	188	SER	0	0.036	0.036	83.619	0.001	0.001	0.000	0.000	0.000	0.000
73	A	189	TYR	0	0.037	0.018	81.841	0.000	0.000	0.000	0.000	0.000	0.000
74	A	190	VAL	0	0.047	0.038	80.857	0.000	0.000	0.000	0.000	0.000	0.000
75	A	191	PHE	0	0.051	0.014	80.117	0.001	0.001	0.000	0.000	0.000	0.000
76	A	192	SER	0	-0.056	-0.041	77.948	0.000	0.000	0.000	0.000	0.000	0.000
77	A	193	ASP	-1	-0.891	-0.962	76.442	0.016	0.016	0.000	0.000	0.000	0.000
78	A	194	LEU	0	0.003	0.010	75.383	0.001	0.001	0.000	0.000	0.000	0.000
79	A	195	PHE	0	0.007	-0.020	72.712	0.001	0.001	0.000	0.000	0.000	0.000
80	A	196	LYS	1	0.912	0.971	71.752	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	197	GLU	-1	-0.876	-0.921	70.625	0.020	0.020	0.000	0.000	0.000	0.000
82	A	198	LEU	0	-0.031	-0.011	69.293	0.001	0.001	0.000	0.000	0.000	0.000
83	A	199	GLU	-1	-0.836	-0.921	67.443	0.020	0.020	0.000	0.000	0.000	0.000
84	A	200	THR	0	-0.013	-0.010	65.992	0.001	0.001	0.000	0.000	0.000	0.000
85	A	201	TYR	0	0.016	0.023	62.813	0.001	0.001	0.000	0.000	0.000	0.000
86	A	202	PHE	0	0.013	-0.001	59.499	0.001	0.001	0.000	0.000	0.000	0.000
87	A	203	ALA	0	-0.014	0.005	61.248	0.001	0.001	0.000	0.000	0.000	0.000
88	A	204	ASN	0	-0.106	-0.066	60.638	0.000	0.000	0.000	0.000	0.000	0.000
89	A	205	GLY	0	-0.024	-0.022	61.343	0.001	0.001	0.000	0.000	0.000	0.000
90	A	206	ARG	1	0.909	0.942	60.723	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	207	VAL	0	-0.003	0.012	65.175	0.000	0.000	0.000	0.000	0.000	0.000
92	A	208	ASP	-1	-0.785	-0.879	67.482	0.026	0.026	0.000	0.000	0.000	0.000
93	A	209	LEU	0	-0.036	-0.052	66.730	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	210	LEU	0	0.003	-0.006	70.577	0.000	0.000	0.000	0.000	0.000	0.000
95	A	211	GLU	-1	-0.877	-0.914	73.135	0.020	0.020	0.000	0.000	0.000	0.000
96	A	212	VAL	0	-0.005	-0.008	72.758	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	213	MET	0	-0.041	-0.010	73.076	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	214	ASP	-1	-0.886	-0.942	76.756	0.021	0.021	0.000	0.000	0.000	0.000
99	A	215	LYS	1	0.946	0.966	76.990	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	216	PHE	0	-0.013	0.013	79.021	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	217	PHE	0	0.043	0.009	78.608	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	218	ASN	0	0.032	0.020	82.829	0.000	0.000	0.000	0.000	0.000	0.000
103	A	219	THR	0	-0.050	-0.040	83.375	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	220	LEU	0	-0.049	-0.024	83.716	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	221	TYR	0	0.022	0.001	86.385	0.000	0.000	0.000	0.000	0.000	0.000
106	A	222	GLN	0	0.067	0.028	88.760	0.000	0.000	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.811	0.918	87.482	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	224	MET	0	-0.025	-0.008	89.453	0.000	0.000	0.000	0.000	0.000	0.000
109	A	225	PHE	0	0.043	0.030	92.252	0.000	0.000	0.000	0.000	0.000	0.000
110	A	226	THR	0	-0.021	-0.047	93.950	0.000	0.000	0.000	0.000	0.000	0.000
111	A	227	VAL	0	-0.069	-0.030	93.530	0.000	0.000	0.000	0.000	0.000	0.000
112	A	228	LEU	0	-0.012	0.002	96.457	0.000	0.000	0.000	0.000	0.000	0.000
113	A	229	ASN	0	-0.042	-0.007	98.278	0.000	0.000	0.000	0.000	0.000	0.000
114	A	230	THR	0	0.033	0.006	100.116	0.000	0.000	0.000	0.000	0.000	0.000
115	A	231	GLN	0	-0.053	-0.022	101.938	0.000	0.000	0.000	0.000	0.000	0.000
116	A	232	TYR	0	-0.042	-0.012	102.898	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	THR	0	-0.029	-0.018	102.582	0.000	0.000	0.000	0.000	0.000	0.000
118	A	234	PHE	0	0.013	-0.010	98.338	0.000	0.000	0.000	0.000	0.000	0.000
119	A	235	ASP	-1	-0.853	-0.915	99.000	0.011	0.011	0.000	0.000	0.000	0.000
120	A	236	GLU	-1	-0.928	-0.985	92.536	0.013	0.013	0.000	0.000	0.000	0.000
121	A	237	ASN	0	-0.028	-0.019	94.890	0.001	0.001	0.000	0.000	0.000	0.000
122	A	238	TYR	0	-0.001	0.006	96.557	0.000	0.000	0.000	0.000	0.000	0.000
123	A	239	MET	0	-0.012	-0.016	93.303	0.000	0.000	0.000	0.000	0.000	0.000
124	A	240	ARG	1	0.936	0.973	90.873	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	241	CYS	0	-0.042	0.004	91.735	0.000	0.000	0.000	0.000	0.000	0.000
126	A	242	VAL	0	0.006	0.002	92.464	0.000	0.000	0.000	0.000	0.000	0.000
127	A	243	SER	0	-0.040	-0.026	87.994	0.000	0.000	0.000	0.000	0.000	0.000
128	A	244	GLU	-1	-1.005	-0.992	88.351	0.016	0.016	0.000	0.000	0.000	0.000
129	A	245	HIS	0	0.075	0.038	89.260	0.001	0.001	0.000	0.000	0.000	0.000
130	A	246	MET	0	-0.043	-0.002	83.936	0.000	0.000	0.000	0.000	0.000	0.000
131	A	247	LYS	1	0.911	0.931	79.598	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	248	GLU	-1	-0.962	-0.958	86.436	0.018	0.018	0.000	0.000	0.000	0.000
133	A	249	LEU	0	-0.026	-0.020	89.444	0.000	0.000	0.000	0.000	0.000	0.000
134	A	250	LYS	1	0.804	0.910	83.471	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	251	PRO	0	0.007	0.013	87.461	0.000	0.000	0.000	0.000	0.000	0.000
136	A	252	PHE	0	0.010	0.000	85.100	0.000	0.000	0.000	0.000	0.000	0.000
137	A	253	GLY	0	0.025	0.013	85.502	0.000	0.000	0.000	0.000	0.000	0.000
138	A	254	ASP	-1	-0.851	-0.946	81.668	0.022	0.022	0.000	0.000	0.000	0.000
139	A	255	VAL	0	-0.012	0.012	80.094	0.001	0.001	0.000	0.000	0.000	0.000
140	A	256	PRO	0	0.013	0.007	79.272	0.001	0.001	0.000	0.000	0.000	0.000
141	A	257	ASP	-1	-0.814	-0.916	78.183	0.022	0.022	0.000	0.000	0.000	0.000
142	A	258	LYS	1	0.901	0.955	76.258	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	259	LEU	0	-0.036	-0.020	74.698	0.001	0.001	0.000	0.000	0.000	0.000
144	A	260	SER	0	0.029	0.013	73.820	0.001	0.001	0.000	0.000	0.000	0.000
145	A	261	VAL	0	0.041	0.025	70.798	0.001	0.001	0.000	0.000	0.000	0.000
146	A	262	GLN	0	-0.029	-0.022	70.008	0.001	0.001	0.000	0.000	0.000	0.000
147	A	263	ILE	0	0.035	0.034	69.124	0.001	0.001	0.000	0.000	0.000	0.000
148	A	264	LYS	1	0.946	0.994	66.018	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	265	ARG	1	0.931	0.958	65.527	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	266	SER	0	0.015	-0.006	64.222	0.001	0.001	0.000	0.000	0.000	0.000
151	A	267	PHE	0	0.029	0.022	63.869	0.001	0.001	0.000	0.000	0.000	0.000
152	A	268	VAL	0	0.011	0.019	61.368	0.001	0.001	0.000	0.000	0.000	0.000
153	A	269	ALA	0	0.013	0.026	59.838	0.001	0.001	0.000	0.000	0.000	0.000
154	A	270	THR	0	-0.017	-0.025	58.879	0.002	0.002	0.000	0.000	0.000	0.000
155	A	271	ARG	1	0.866	0.940	58.691	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	272	THR	0	-0.027	-0.047	55.152	0.001	0.001	0.000	0.000	0.000	0.000
157	A	273	TYR	0	-0.001	0.002	53.222	0.002	0.002	0.000	0.000	0.000	0.000
158	A	274	GLY	0	0.036	0.014	53.392	0.001	0.001	0.000	0.000	0.000	0.000
159	A	275	GLN	0	-0.042	-0.028	52.941	0.000	0.000	0.000	0.000	0.000	0.000
160	A	276	ALA	0	0.050	0.022	50.601	0.001	0.001	0.000	0.000	0.000	0.000
161	A	277	LEU	0	0.015	0.006	48.563	0.003	0.003	0.000	0.000	0.000	0.000
162	A	278	THR	0	-0.041	-0.011	47.866	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	THR	0	0.034	0.012	47.247	0.001	0.001	0.000	0.000	0.000	0.000
164	A	280	ALA	0	0.028	0.038	44.750	0.002	0.002	0.000	0.000	0.000	0.000
165	A	281	SER	0	-0.059	-0.048	43.092	0.002	0.002	0.000	0.000	0.000	0.000
166	A	282	GLU	-1	-0.924	-0.943	42.616	0.041	0.041	0.000	0.000	0.000	0.000
167	A	283	VAL	0	-0.017	-0.014	40.965	0.001	0.001	0.000	0.000	0.000	0.000
168	A	284	ALA	0	0.014	0.011	38.857	0.004	0.004	0.000	0.000	0.000	0.000
169	A	285	LYS	1	0.964	0.972	37.587	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	286	LYS	1	0.922	0.955	37.671	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	287	VAL	0	-0.010	0.018	33.291	0.001	0.001	0.000	0.000	0.000	0.000
172	A	288	LEU	0	-0.098	-0.052	33.074	0.005	0.005	0.000	0.000	0.000	0.000
173	A	289	ASN	0	-0.047	-0.022	27.260	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	290	VAL	0	0.047	0.028	28.442	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	291	ARG	1	0.840	0.944	25.751	-0.106	-0.106	0.000	0.000	0.000	0.000
176	A	292	LEU	0	0.036	0.023	23.270	0.015	0.015	0.000	0.000	0.000	0.000
177	A	293	ASN	0	0.003	0.001	23.821	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	294	ALA	0	0.003	-0.035	20.232	0.019	0.019	0.000	0.000	0.000	0.000
179	A	295	ASP	-1	-0.842	-0.898	18.690	0.241	0.241	0.000	0.000	0.000	0.000
180	A	296	CYS	0	-0.134	-0.048	18.296	0.037	0.037	0.000	0.000	0.000	0.000
181	A	297	THR	0	-0.010	-0.011	15.295	0.012	0.012	0.000	0.000	0.000	0.000
182	A	298	GLY	0	0.050	0.034	13.616	0.027	0.027	0.000	0.000	0.000	0.000
183	A	299	ALA	0	0.026	0.014	13.517	0.112	0.112	0.000	0.000	0.000	0.000
184	A	300	LEU	0	-0.010	-0.021	15.607	0.049	0.049	0.000	0.000	0.000	0.000
185	A	301	THR	0	-0.007	0.007	11.412	0.059	0.059	0.000	0.000	0.000	0.000
186	A	302	LYS	1	0.972	0.993	10.208	-0.872	-0.872	0.000	0.000	0.000	0.000
187	A	303	MET	0	-0.017	0.027	11.608	0.099	0.099	0.000	0.000	0.000	0.000
188	A	304	GLN	0	0.011	-0.016	14.483	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	305	HIS	0	0.026	-0.009	10.912	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	306	CYS	0	-0.047	-0.015	7.561	0.124	0.124	0.000	0.000	0.000	0.000
191	A	307	GLY	0	0.059	0.045	7.449	0.483	0.483	0.000	0.000	0.000	0.000
192	A	308	ALA	0	0.052	0.019	8.138	0.076	0.076	0.000	0.000	0.000	0.000
193	A	310	LYS	1	0.900	0.955	3.035	-2.455	-1.309	0.177	-0.653	-0.670	-0.006
194	A	311	GLY	0	0.006	0.014	4.973	-0.600	-0.578	-0.001	-0.002	-0.019	0.000
195	A	312	TYR	0	-0.039	-0.016	7.514	0.056	0.056	0.000	0.000	0.000	0.000
196	A	313	THR	0	-0.014	-0.019	10.513	0.003	0.003	0.000	0.000	0.000	0.000
197	A	314	GLU	-1	-0.891	-0.941	13.845	0.326	0.326	0.000	0.000	0.000	0.000
198	A	315	LYS	1	0.951	0.985	14.486	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	316	PRO	0	-0.007	-0.005	15.730	0.022	0.022	0.000	0.000	0.000	0.000
200	A	317	CYS	0	-0.005	-0.002	17.073	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	318	THR	0	0.003	-0.040	19.658	0.002	0.002	0.000	0.000	0.000	0.000
202	A	319	ASN	0	0.004	-0.016	22.882	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	320	TYR	0	0.012	0.036	14.402	0.035	0.035	0.000	0.000	0.000	0.000
204	A	321	CYS	0	-0.011	-0.022	20.110	0.001	0.001	0.000	0.000	0.000	0.000
205	A	322	VAL	0	-0.006	-0.004	20.882	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	323	ASN	0	0.033	0.008	22.523	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	324	VAL	0	0.022	0.027	17.774	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	325	ILE	0	0.021	-0.014	21.046	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	326	LYS	1	0.924	0.963	23.559	-0.214	-0.214	0.000	0.000	0.000	0.000
210	A	327	GLY	0	0.032	0.020	23.718	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	329	LEU	0	-0.059	-0.032	23.942	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	330	HIS	0	0.101	0.059	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	331	TYR	0	-0.058	-0.045	28.077	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	332	GLN	0	-0.045	-0.042	30.671	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	333	HIS	0	0.032	0.032	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	334	GLU	-1	-0.909	-0.955	33.926	0.089	0.089	0.000	0.000	0.000	0.000
217	A	335	PHE	0	-0.035	-0.044	36.305	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	336	ASP	-1	-0.870	-0.941	35.565	0.112	0.112	0.000	0.000	0.000	0.000
219	A	337	SER	0	0.042	0.031	37.545	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	338	GLU	-1	-0.892	-0.971	40.018	0.070	0.070	0.000	0.000	0.000	0.000
221	A	339	TRP	0	-0.030	-0.025	40.177	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	340	GLU	-1	-0.921	-0.957	39.382	0.098	0.098	0.000	0.000	0.000	0.000
223	A	341	ASN	0	-0.002	-0.010	43.211	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	342	PHE	0	0.002	-0.004	44.938	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	343	ALA	0	0.015	0.004	44.952	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	344	MET	0	-0.041	-0.016	46.197	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	345	ALA	0	-0.019	0.002	49.176	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	346	MET	0	0.001	-0.013	49.052	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	347	ASP	-1	-0.810	-0.892	50.553	0.053	0.053	0.000	0.000	0.000	0.000
230	A	348	LYS	1	0.887	0.956	52.425	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	349	VAL	0	0.023	0.001	54.957	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	350	ALA	0	0.010	0.011	54.569	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	351	GLU	-1	-0.903	-0.948	56.518	0.047	0.047	0.000	0.000	0.000	0.000
234	A	352	ARG	1	0.888	0.952	58.368	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	353	LEU	0	-0.037	-0.011	57.846	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	354	LEU	0	-0.046	-0.019	57.707	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	355	GLY	0	0.013	0.023	61.820	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	356	SER	0	-0.018	-0.030	64.044	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	357	PHE	0	-0.087	-0.050	62.379	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	358	ASN	0	0.024	0.023	64.260	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	359	ILE	0	0.059	0.015	63.984	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	360	VAL	0	-0.016	0.004	65.377	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	361	MET	0	0.038	0.012	68.039	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	362	VAL	0	-0.092	-0.039	69.420	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	363	VAL	0	0.016	-0.014	68.439	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	364	GLU	-1	-0.934	-0.946	70.976	0.022	0.022	0.000	0.000	0.000	0.000
247	A	365	PRO	0	-0.015	0.001	72.499	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	366	LEU	0	-0.013	-0.007	73.567	0.000	0.000	0.000	0.000	0.000	0.000
249	A	367	ASN	0	0.015	-0.017	76.308	0.000	0.000	0.000	0.000	0.000	0.000
250	A	368	ILE	0	0.050	0.029	78.620	0.000	0.000	0.000	0.000	0.000	0.000
251	A	369	LYS	1	0.943	0.983	74.074	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	370	ILE	0	-0.019	-0.012	78.219	0.000	0.000	0.000	0.000	0.000	0.000
253	A	371	SER	0	-0.033	-0.016	81.791	0.000	0.000	0.000	0.000	0.000	0.000
254	A	372	GLU	-1	-0.910	-0.958	82.446	0.019	0.019	0.000	0.000	0.000	0.000
255	A	373	ALA	0	-0.026	-0.004	83.368	0.000	0.000	0.000	0.000	0.000	0.000
256	A	374	ILE	0	-0.042	-0.033	85.263	0.000	0.000	0.000	0.000	0.000	0.000
257	A	375	MET	0	0.033	0.006	87.315	0.000	0.000	0.000	0.000	0.000	0.000
258	A	376	ASN	0	-0.023	0.005	86.160	0.000	0.000	0.000	0.000	0.000	0.000
259	A	377	PHE	0	-0.012	0.005	89.812	0.000	0.000	0.000	0.000	0.000	0.000
260	A	378	GLN	0	-0.035	-0.043	91.546	0.000	0.000	0.000	0.000	0.000	0.000
261	A	379	ASP	-1	-0.915	-0.953	93.074	0.015	0.015	0.000	0.000	0.000	0.000
262	A	380	SER	0	-0.026	-0.009	93.077	0.000	0.000	0.000	0.000	0.000	0.000
263	A	381	GLY	0	0.037	0.034	95.770	0.000	0.000	0.000	0.000	0.000	0.000
264	A	382	GLN	0	-0.001	-0.015	96.833	0.000	0.000	0.000	0.000	0.000	0.000
265	A	383	ASP	-1	-0.886	-0.937	97.119	0.015	0.015	0.000	0.000	0.000	0.000
266	A	384	ILE	0	-0.080	-0.043	92.667	0.000	0.000	0.000	0.000	0.000	0.000
267	A	385	THR	0	0.002	-0.018	96.411	0.000	0.000	0.000	0.000	0.000	0.000
268	A	386	ASN	0	-0.046	-0.011	99.221	0.000	0.000	0.000	0.000	0.000	0.000
269	A	387	ARG	1	0.991	0.996	93.833	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	388	VAL	0	-0.013	0.005	95.334	0.000	0.000	0.000	0.000	0.000	0.000
271	A	389	PHE	0	-0.060	-0.048	97.927	0.000	0.000	0.000	0.000	0.000	0.000
272	A	390	GLN	0	-0.065	-0.022	100.597	0.000	0.000	0.000	0.000	0.000	0.000
273	A	391	GLY	0	0.030	0.033	98.005	0.000	0.000	0.000	0.000	0.000	0.000
274	A	393	GLY	0	0.086	0.031	100.073	0.000	0.000	0.000	0.000	0.000	0.000
275	A	394	ARG	1	0.947	0.993	102.877	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	509	GLU	-1	-0.872	-0.950	61.047	0.034	0.034	0.000	0.000	0.000	0.000
277	A	510	PRO	0	0.038	0.029	65.206	0.000	0.000	0.000	0.000	0.000	0.000
278	A	511	ILE	0	0.024	-0.004	61.108	0.002	0.002	0.000	0.000	0.000	0.000
279	A	512	LEU	0	0.009	-0.003	59.994	0.001	0.001	0.000	0.000	0.000	0.000
280	A	513	ASP	-1	-0.802	-0.914	60.005	0.034	0.034	0.000	0.000	0.000	0.000
281	A	514	ARG	1	0.990	1.007	57.838	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	515	ILE	0	-0.089	-0.049	54.218	0.002	0.002	0.000	0.000	0.000	0.000
283	A	516	VAL	0	0.028	0.013	55.029	0.002	0.002	0.000	0.000	0.000	0.000
284	A	517	ARG	1	0.928	0.950	54.826	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	518	ASP	-1	-0.829	-0.899	51.655	0.045	0.045	0.000	0.000	0.000	0.000
286	A	519	ILE	0	-0.040	-0.023	50.426	0.003	0.003	0.000	0.000	0.000	0.000
287	A	520	ARG	1	0.828	0.909	49.751	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	521	GLN	0	-0.036	-0.008	47.436	0.000	0.000	0.000	0.000	0.000	0.000
289	A	522	ARG	1	0.939	0.968	45.752	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	523	VAL	0	-0.008	-0.008	45.146	0.003	0.003	0.000	0.000	0.000	0.000
291	A	524	LYS	1	0.906	0.965	45.360	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	525	ASP	-1	-0.899	-0.953	42.922	0.071	0.071	0.000	0.000	0.000	0.000
293	A	526	TYR	0	-0.041	-0.028	40.461	0.004	0.004	0.000	0.000	0.000	0.000
294	A	527	LYN	0	0.035	0.023	40.894	0.004	0.004	0.000	0.000	0.000	0.000
295	A	528	LYS	1	0.969	0.981	37.767	-0.097	-0.097	0.000	0.000	0.000	0.000
296	A	529	PHE	0	-0.026	-0.011	35.070	0.006	0.006	0.000	0.000	0.000	0.000
297	A	530	TRP	0	0.002	-0.010	33.777	0.004	0.004	0.000	0.000	0.000	0.000
298	A	531	SER	0	0.066	0.040	32.698	0.009	0.009	0.000	0.000	0.000	0.000
299	A	532	ASN	0	-0.014	-0.022	32.006	0.016	0.016	0.000	0.000	0.000	0.000
300	A	533	LEU	0	-0.003	0.018	29.750	0.004	0.004	0.000	0.000	0.000	0.000
301	A	534	PRO	0	0.005	-0.003	26.550	0.005	0.005	0.000	0.000	0.000	0.000
302	A	535	HIS	0	0.014	0.001	26.585	0.009	0.009	0.000	0.000	0.000	0.000
303	A	536	SER	0	-0.029	-0.005	28.579	0.000	0.000	0.000	0.000	0.000	0.000
304	A	537	VAL	0	-0.009	-0.013	23.575	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	539	SER	0	-0.033	-0.003	24.329	0.003	0.003	0.000	0.000	0.000	0.000
306	A	540	ASN	0	0.014	0.006	25.772	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	541	GLU	-1	-0.928	-0.970	24.787	0.112	0.112	0.000	0.000	0.000	0.000
308	A	542	ASP	-1	-0.903	-0.925	21.656	0.189	0.189	0.000	0.000	0.000	0.000
309	A	543	ILE	0	-0.037	-0.026	19.468	0.026	0.026	0.000	0.000	0.000	0.000
310	A	544	ALA	0	-0.019	-0.017	20.254	0.023	0.023	0.000	0.000	0.000	0.000
311	A	545	SER	0	0.012	0.004	20.573	0.012	0.012	0.000	0.000	0.000	0.000
312	A	546	SER	0	0.012	0.023	20.469	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	547	SER	0	-0.002	-0.003	22.266	0.026	0.026	0.000	0.000	0.000	0.000
314	A	548	ASP	-1	-0.764	-0.879	22.038	0.355	0.355	0.000	0.000	0.000	0.000
315	A	549	VAL	0	-0.038	-0.038	23.389	0.008	0.008	0.000	0.000	0.000	0.000
316	A	550	ASP	-1	-0.870	-0.934	22.713	0.248	0.248	0.000	0.000	0.000	0.000
317	A	551	GLY	0	-0.024	-0.002	20.585	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	552	MET	0	-0.038	-0.001	18.467	0.043	0.043	0.000	0.000	0.000	0.000
319	A	554	TRP	0	-0.022	-0.011	9.053	0.070	0.070	0.000	0.000	0.000	0.000
320	A	555	ASN	0	0.064	0.012	14.078	0.042	0.042	0.000	0.000	0.000	0.000
321	A	556	GLY	0	0.005	0.009	12.682	-0.060	-0.060	0.000	0.000	0.000	0.000
322	A	557	HIS	0	-0.041	-0.016	11.034	0.259	0.259	0.000	0.000	0.000	0.000
323	A	558	THR	0	-0.015	-0.044	9.933	0.389	0.389	0.000	0.000	0.000	0.000
324	A	559	ILE	0	-0.050	0.011	11.858	-0.030	-0.030	0.000	0.000	0.000	0.000
325	A	560	ASP	-1	-0.847	-0.937	14.306	0.451	0.451	0.000	0.000	0.000	0.000
326	A	561	ARG	1	0.858	0.934	17.388	-0.275	-0.275	0.000	0.000	0.000	0.000
327	A	562	TYR	0	-0.092	-0.067	18.345	0.017	0.017	0.000	0.000	0.000	0.000
328	A	563	MET	0	-0.065	-0.027	20.212	-0.049	-0.049	0.000	0.000	0.000	0.000
329	A	564	HIS	0	0.023	0.020	20.538	-0.042	-0.042	0.000	0.000	0.000	0.000
330	A	565	SER	0	-0.004	0.003	24.075	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	566	ILE	0	-0.026	-0.022	26.411	0.009	0.009	0.000	0.000	0.000	0.000
332	A	567	THR	0	-0.023	-0.013	26.939	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	568	THR	0	-0.058	-0.044	29.334	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	569	GLU	-1	-0.829	-0.903	33.031	0.134	0.134	0.000	0.000	0.000	0.000
335	A	570	HIS	0	-0.066	-0.028	35.113	0.000	0.000	0.000	0.000	0.000	0.000
336	A	571	GLY	0	0.026	0.025	31.848	0.005	0.005	0.000	0.000	0.000	0.000
337	A	572	SER	0	-0.018	-0.056	28.171	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	573	ASN	0	-0.049	-0.024	23.317	0.031	0.031	0.000	0.000	0.000	0.000
339	A	574	PRO	0	0.040	0.037	22.283	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	575	GLU	-1	-0.848	-0.914	17.863	0.592	0.592	0.000	0.000	0.000	0.000
341	A	576	PHE	0	-0.075	-0.015	19.001	0.015	0.015	0.000	0.000	0.000	0.000
342	A	589	MET	0	0.022	0.004	34.569	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	590	ALA	0	0.084	0.040	37.153	0.000	0.000	0.000	0.000	0.000	0.000
344	A	591	SER	0	0.027	0.015	39.768	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	592	GLN	0	0.009	0.011	38.373	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	593	LEU	0	0.046	0.041	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	594	SER	0	-0.046	-0.029	41.737	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	595	HIS	0	-0.004	-0.022	43.950	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	596	LEU	0	-0.012	0.017	42.039	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	597	LYS	1	0.967	0.970	43.588	-0.073	-0.073	0.000	0.000	0.000	0.000
351	A	598	ASN	0	-0.031	-0.016	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	599	ALA	0	0.061	0.042	48.510	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	600	ILE	0	-0.014	-0.011	45.773	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	601	VAL	0	-0.028	-0.007	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	602	HIS	0	0.061	0.027	53.213	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	603	LEU	0	-0.020	-0.012	50.684	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	604	ARG	1	0.960	0.977	49.660	-0.059	-0.059	0.000	0.000	0.000	0.000
358	A	605	ASN	0	0.000	0.009	55.902	0.000	0.000	0.000	0.000	0.000	0.000
359	A	606	ALA	0	0.021	0.028	57.695	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	607	TYR	0	-0.024	-0.025	54.043	0.000	0.000	0.000	0.000	0.000	0.000
361	A	608	ASN	0	-0.045	-0.022	58.515	0.000	0.000	0.000	0.000	0.000	0.000
362	A	609	GLY	0	-0.025	-0.007	61.744	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	610	GLN	0	-0.036	-0.031	60.951	0.000	0.000	0.000	0.000	0.000	0.000
364	A	611	ASP	-1	-0.883	-0.947	62.840	0.031	0.031	0.000	0.000	0.000	0.000
365	A	612	VAL	0	-0.046	-0.032	57.649	0.001	0.001	0.000	0.000	0.000	0.000
366	A	613	GLU	-1	-0.935	-0.948	59.268	0.031	0.031	0.000	0.000	0.000	0.000
367	A	614	TRP	0	-0.012	-0.017	51.056	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:117:THR)