FMO DATABASE

FMODB ID: QVQYY

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5710218.065805
FMO2-HF: Nuclear repulsion	5554655.26646
FMO2-HF: Total energy	-155562.799345
FMO2-MP2: Total energy	-155999.507078

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.
-17.408	-11.23	10.594	-8.23	-8.541	-0.001

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 : 0.015 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	119	CYS	0	-0.104	-0.057	2.103	-9.289	-4.141	4.382	-4.618	-4.912	0.038
4	A	120	THR	0	0.051	0.001	1.992	-10.777	-11.325	5.775	-2.711	-2.516	-0.030
5	A	121	TYR	0	0.106	0.049	4.577	0.906	0.989	-0.001	-0.007	-0.075	0.000
6	A	122	ASN	0	0.031	0.012	7.020	0.469	0.469	0.000	0.000	0.000	0.000
7	A	123	MET	0	-0.063	0.003	6.472	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	124	GLU	-1	-0.852	-0.924	6.331	0.706	0.706	0.000	0.000	0.000	0.000
9	A	125	THR	0	-0.014	-0.022	8.183	0.132	0.132	0.000	0.000	0.000	0.000
10	A	126	ARG	1	0.899	0.953	11.241	0.217	0.217	0.000	0.000	0.000	0.000
11	A	127	MET	0	0.018	0.011	8.885	0.075	0.075	0.000	0.000	0.000	0.000
12	A	128	ALA	0	0.045	0.034	12.253	0.046	0.046	0.000	0.000	0.000	0.000
13	A	129	MET	0	-0.053	-0.024	13.970	0.007	0.007	0.000	0.000	0.000	0.000
14	A	130	GLN	0	-0.015	-0.006	14.276	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	131	SER	0	0.042	0.012	14.863	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	132	ARG	1	0.890	0.935	17.235	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	133	GLN	0	-0.027	-0.023	19.628	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	134	GLN	0	-0.022	-0.009	18.200	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	135	LEU	0	0.012	0.012	21.410	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	136	GLU	-1	-0.830	-0.926	23.227	0.098	0.098	0.000	0.000	0.000	0.000
21	A	137	GLY	0	-0.019	-0.001	25.078	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	138	HIS	0	-0.024	-0.029	23.804	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	139	THR	0	0.002	-0.022	27.301	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	140	LYS	1	0.884	0.950	29.382	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	141	ASP	-1	-0.809	-0.880	30.957	0.068	0.068	0.000	0.000	0.000	0.000
26	A	142	GLN	0	0.040	0.030	31.521	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	143	ILE	0	-0.018	-0.003	32.174	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	144	SER	0	-0.070	-0.044	35.023	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	145	ARG	1	0.858	0.907	34.548	-0.082	-0.082	0.000	0.000	0.000	0.000
30	A	146	MET	0	-0.011	0.022	37.999	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	147	SER	0	-0.046	-0.035	39.589	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	148	GLY	0	0.044	0.032	41.284	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	149	ILE	0	-0.013	0.008	41.825	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	150	LEU	0	0.007	0.007	42.758	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	151	GLY	0	0.056	0.026	45.593	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	152	SER	0	-0.055	-0.037	46.910	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	153	LYS	1	0.831	0.899	48.829	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	154	ALA	0	0.049	0.029	49.954	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	155	THR	0	-0.058	-0.023	51.078	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	156	LYS	1	0.977	0.981	53.237	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	157	PHE	0	-0.013	0.005	54.678	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	158	LYS	1	0.864	0.923	52.984	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	159	ASP	-1	-0.903	-0.940	57.767	0.025	0.025	0.000	0.000	0.000	0.000
44	A	160	ILE	0	-0.004	-0.002	57.800	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	161	PHE	0	0.004	0.007	60.726	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	162	THR	0	-0.043	-0.038	61.799	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	163	ALA	0	-0.007	0.004	63.705	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	164	LEU	0	0.008	0.003	65.239	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	165	LEU	0	-0.001	-0.001	66.730	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	166	LYS	1	0.885	0.938	67.178	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	167	GLU	-1	-0.859	-0.901	69.722	0.019	0.019	0.000	0.000	0.000	0.000
52	A	168	SER	0	0.028	-0.002	71.189	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	169	ARG	1	0.778	0.879	71.959	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	170	THR	0	-0.033	-0.027	73.691	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	171	GLN	0	-0.030	-0.035	74.028	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	172	PHE	0	-0.006	0.007	77.026	0.000	0.000	0.000	0.000	0.000	0.000
57	A	173	ASN	0	0.029	0.031	78.752	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	174	SER	0	-0.027	-0.027	79.497	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	175	MET	0	-0.018	-0.001	80.948	0.000	0.000	0.000	0.000	0.000	0.000
60	A	176	PHE	0	0.002	0.004	82.061	0.000	0.000	0.000	0.000	0.000	0.000
61	A	177	ILE	0	0.008	0.002	84.187	0.000	0.000	0.000	0.000	0.000	0.000
62	A	178	ARG	1	0.898	0.945	84.881	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	179	THR	0	-0.038	-0.010	86.399	0.000	0.000	0.000	0.000	0.000	0.000
64	A	180	TYR	0	0.020	0.001	85.897	0.000	0.000	0.000	0.000	0.000	0.000
65	A	181	GLY	0	0.053	0.043	89.929	0.000	0.000	0.000	0.000	0.000	0.000
66	A	182	VAL	0	0.044	0.013	90.170	0.000	0.000	0.000	0.000	0.000	0.000
67	A	183	ILE	0	-0.043	-0.014	91.237	0.000	0.000	0.000	0.000	0.000	0.000
68	A	184	TYR	0	0.004	-0.002	82.050	0.000	0.000	0.000	0.000	0.000	0.000
69	A	185	GLU	-1	-0.863	-0.954	86.980	0.012	0.012	0.000	0.000	0.000	0.000
70	A	186	ARG	1	0.886	0.957	87.384	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	187	ASN	0	-0.029	-0.026	86.970	0.000	0.000	0.000	0.000	0.000	0.000
72	A	188	SER	0	-0.011	0.000	83.280	0.001	0.001	0.000	0.000	0.000	0.000
73	A	189	TYR	0	0.031	0.029	81.584	0.000	0.000	0.000	0.000	0.000	0.000
74	A	190	VAL	0	0.089	0.060	80.420	0.001	0.001	0.000	0.000	0.000	0.000
75	A	191	PHE	0	0.043	0.012	79.738	0.001	0.001	0.000	0.000	0.000	0.000
76	A	192	SER	0	-0.057	-0.036	77.568	0.001	0.001	0.000	0.000	0.000	0.000
77	A	193	ASP	-1	-0.803	-0.921	75.974	0.017	0.017	0.000	0.000	0.000	0.000
78	A	194	LEU	0	0.022	0.021	75.093	0.001	0.001	0.000	0.000	0.000	0.000
79	A	195	PHE	0	0.034	0.003	72.251	0.001	0.001	0.000	0.000	0.000	0.000
80	A	196	LYS	1	0.793	0.900	71.512	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	197	GLU	-1	-0.834	-0.906	70.538	0.022	0.022	0.000	0.000	0.000	0.000
82	A	198	LEU	0	-0.027	-0.002	69.197	0.001	0.001	0.000	0.000	0.000	0.000
83	A	199	GLU	-1	-0.816	-0.901	66.968	0.021	0.021	0.000	0.000	0.000	0.000
84	A	200	THR	0	-0.028	-0.021	65.770	0.001	0.001	0.000	0.000	0.000	0.000
85	A	201	TYR	0	0.040	0.018	62.724	0.001	0.001	0.000	0.000	0.000	0.000
86	A	202	PHE	0	0.008	0.003	59.181	0.001	0.001	0.000	0.000	0.000	0.000
87	A	203	ALA	0	-0.001	0.012	61.042	0.001	0.001	0.000	0.000	0.000	0.000
88	A	204	ASN	0	-0.054	-0.028	60.568	0.001	0.001	0.000	0.000	0.000	0.000
89	A	205	GLY	0	-0.034	-0.011	61.480	0.001	0.001	0.000	0.000	0.000	0.000
90	A	206	ARG	1	0.890	0.914	60.806	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	207	VAL	0	0.001	0.030	64.975	0.000	0.000	0.000	0.000	0.000	0.000
92	A	208	ASP	-1	-0.756	-0.877	67.643	0.028	0.028	0.000	0.000	0.000	0.000
93	A	209	LEU	0	-0.037	-0.034	66.326	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	210	LEU	0	-0.044	-0.019	70.435	0.000	0.000	0.000	0.000	0.000	0.000
95	A	211	GLU	-1	-0.802	-0.888	73.197	0.021	0.021	0.000	0.000	0.000	0.000
96	A	212	VAL	0	0.022	0.009	72.763	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	213	MET	0	-0.042	-0.013	72.710	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	214	ASP	-1	-0.781	-0.884	76.716	0.022	0.022	0.000	0.000	0.000	0.000
99	A	215	LYS	1	0.827	0.905	76.615	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	216	PHE	0	-0.022	0.005	78.775	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	217	PHE	0	0.030	-0.004	78.620	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	218	ASN	0	0.037	0.011	82.737	0.000	0.000	0.000	0.000	0.000	0.000
103	A	219	THR	0	-0.034	-0.024	83.250	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	220	LEU	0	-0.039	-0.019	83.832	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	221	TYR	0	-0.021	-0.023	86.325	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	222	GLN	0	0.024	0.007	88.462	0.000	0.000	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.847	0.925	87.621	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	224	MET	0	-0.042	-0.008	89.265	0.000	0.000	0.000	0.000	0.000	0.000
109	A	225	PHE	0	0.049	0.025	92.094	0.000	0.000	0.000	0.000	0.000	0.000
110	A	226	THR	0	-0.002	-0.025	93.745	0.000	0.000	0.000	0.000	0.000	0.000
111	A	227	VAL	0	-0.064	-0.032	93.715	0.000	0.000	0.000	0.000	0.000	0.000
112	A	228	LEU	0	-0.022	0.006	96.194	0.000	0.000	0.000	0.000	0.000	0.000
113	A	229	ASN	0	-0.048	-0.023	97.926	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	230	THR	0	0.017	-0.001	99.300	0.000	0.000	0.000	0.000	0.000	0.000
115	A	231	GLN	0	-0.057	-0.015	101.634	0.000	0.000	0.000	0.000	0.000	0.000
116	A	232	TYR	0	-0.063	-0.030	102.697	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	THR	0	-0.037	-0.024	102.075	0.000	0.000	0.000	0.000	0.000	0.000
118	A	234	PHE	0	0.009	-0.001	98.482	0.000	0.000	0.000	0.000	0.000	0.000
119	A	235	ASP	-1	-0.779	-0.874	98.868	0.013	0.013	0.000	0.000	0.000	0.000
120	A	236	GLU	-1	-0.835	-0.905	93.041	0.014	0.014	0.000	0.000	0.000	0.000
121	A	237	ASN	0	-0.020	-0.023	94.568	0.001	0.001	0.000	0.000	0.000	0.000
122	A	238	TYR	0	-0.007	-0.020	96.087	0.000	0.000	0.000	0.000	0.000	0.000
123	A	239	MET	0	-0.024	-0.015	93.098	0.000	0.000	0.000	0.000	0.000	0.000
124	A	240	ARG	1	0.800	0.896	90.652	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	241	CYS	0	0.028	0.042	91.758	0.001	0.001	0.000	0.000	0.000	0.000
126	A	242	VAL	0	-0.008	-0.005	92.267	0.000	0.000	0.000	0.000	0.000	0.000
127	A	243	SER	0	-0.060	-0.033	88.063	0.000	0.000	0.000	0.000	0.000	0.000
128	A	244	GLU	-1	-0.959	-0.980	88.505	0.017	0.017	0.000	0.000	0.000	0.000
129	A	245	HIS	0	0.045	0.013	89.053	0.001	0.001	0.000	0.000	0.000	0.000
130	A	246	MET	0	-0.047	0.000	83.630	0.000	0.000	0.000	0.000	0.000	0.000
131	A	247	LYS	1	0.777	0.842	79.679	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	248	GLU	-1	-0.960	-0.958	86.222	0.019	0.019	0.000	0.000	0.000	0.000
133	A	249	LEU	0	-0.010	-0.015	89.219	0.000	0.000	0.000	0.000	0.000	0.000
134	A	250	LYS	1	0.789	0.893	82.799	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	251	PRO	0	0.030	0.017	87.782	0.000	0.000	0.000	0.000	0.000	0.000
136	A	252	PHE	0	0.004	0.000	84.894	0.000	0.000	0.000	0.000	0.000	0.000
137	A	253	GLY	0	0.053	0.034	85.634	0.000	0.000	0.000	0.000	0.000	0.000
138	A	254	ASP	-1	-0.840	-0.920	81.068	0.024	0.024	0.000	0.000	0.000	0.000
139	A	255	VAL	0	-0.004	0.010	80.038	0.001	0.001	0.000	0.000	0.000	0.000
140	A	256	PRO	0	0.048	0.022	79.157	0.001	0.001	0.000	0.000	0.000	0.000
141	A	257	ASP	-1	-0.812	-0.889	77.963	0.024	0.024	0.000	0.000	0.000	0.000
142	A	258	LYS	1	0.888	0.927	76.135	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	259	LEU	0	-0.024	0.006	74.360	0.001	0.001	0.000	0.000	0.000	0.000
144	A	260	SER	0	0.025	0.001	73.649	0.001	0.001	0.000	0.000	0.000	0.000
145	A	261	VAL	0	0.024	0.012	70.597	0.001	0.001	0.000	0.000	0.000	0.000
146	A	262	GLN	0	-0.016	-0.012	69.835	0.001	0.001	0.000	0.000	0.000	0.000
147	A	263	ILE	0	0.039	0.035	68.873	0.001	0.001	0.000	0.000	0.000	0.000
148	A	264	LYS	1	0.841	0.912	65.948	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	265	ARG	1	0.903	0.957	65.343	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	266	SER	0	0.008	-0.004	64.017	0.001	0.001	0.000	0.000	0.000	0.000
151	A	267	PHE	0	0.033	0.020	63.504	0.001	0.001	0.000	0.000	0.000	0.000
152	A	268	VAL	0	0.016	0.031	61.194	0.001	0.001	0.000	0.000	0.000	0.000
153	A	269	ALA	0	0.007	0.015	59.606	0.001	0.001	0.000	0.000	0.000	0.000
154	A	270	THR	0	-0.018	-0.026	58.608	0.002	0.002	0.000	0.000	0.000	0.000
155	A	271	ARG	1	0.819	0.886	58.390	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	272	THR	0	0.005	-0.016	55.004	0.001	0.001	0.000	0.000	0.000	0.000
157	A	273	TYR	0	-0.014	-0.010	53.530	0.003	0.003	0.000	0.000	0.000	0.000
158	A	274	GLY	0	0.036	0.010	53.246	0.001	0.001	0.000	0.000	0.000	0.000
159	A	275	GLN	0	-0.030	-0.024	53.187	0.000	0.000	0.000	0.000	0.000	0.000
160	A	276	ALA	0	0.052	0.032	50.529	0.001	0.001	0.000	0.000	0.000	0.000
161	A	277	LEU	0	0.031	0.015	48.411	0.003	0.003	0.000	0.000	0.000	0.000
162	A	278	THR	0	-0.028	-0.018	47.398	0.001	0.001	0.000	0.000	0.000	0.000
163	A	279	THR	0	0.016	0.005	47.030	0.001	0.001	0.000	0.000	0.000	0.000
164	A	280	ALA	0	0.018	0.014	44.330	0.002	0.002	0.000	0.000	0.000	0.000
165	A	281	SER	0	-0.057	-0.039	42.780	0.003	0.003	0.000	0.000	0.000	0.000
166	A	282	GLU	-1	-0.882	-0.941	42.260	0.045	0.045	0.000	0.000	0.000	0.000
167	A	283	VAL	0	-0.037	-0.019	40.792	0.001	0.001	0.000	0.000	0.000	0.000
168	A	284	ALA	0	0.047	0.024	38.547	0.004	0.004	0.000	0.000	0.000	0.000
169	A	285	LYS	1	0.935	0.967	37.308	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	286	LYS	1	0.861	0.929	37.777	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	287	VAL	0	0.010	0.017	33.399	0.002	0.002	0.000	0.000	0.000	0.000
172	A	288	LEU	0	-0.068	-0.018	32.908	0.007	0.007	0.000	0.000	0.000	0.000
173	A	289	ASN	0	-0.035	-0.006	27.065	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	290	VAL	0	0.065	0.026	27.811	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	291	ARG	1	0.885	0.970	25.258	-0.121	-0.121	0.000	0.000	0.000	0.000
176	A	292	LEU	0	-0.007	0.002	22.859	0.018	0.018	0.000	0.000	0.000	0.000
177	A	293	ASN	0	0.001	-0.008	23.851	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	294	ALA	0	0.028	-0.002	20.695	0.023	0.023	0.000	0.000	0.000	0.000
179	A	295	ASP	-1	-0.825	-0.894	19.157	0.270	0.270	0.000	0.000	0.000	0.000
180	A	296	CYS	0	-0.098	-0.041	18.329	0.038	0.038	0.000	0.000	0.000	0.000
181	A	297	THR	0	-0.036	-0.031	15.128	0.012	0.012	0.000	0.000	0.000	0.000
182	A	298	GLY	0	0.017	0.021	13.659	0.031	0.031	0.000	0.000	0.000	0.000
183	A	299	ALA	0	0.032	0.019	13.743	0.120	0.120	0.000	0.000	0.000	0.000
184	A	300	LEU	0	0.009	-0.008	15.557	0.057	0.057	0.000	0.000	0.000	0.000
185	A	301	THR	0	0.017	0.015	10.673	0.027	0.027	0.000	0.000	0.000	0.000
186	A	302	LYS	1	0.905	0.960	10.679	-0.689	-0.689	0.000	0.000	0.000	0.000
187	A	303	MET	0	-0.020	0.011	11.732	0.079	0.079	0.000	0.000	0.000	0.000
188	A	304	GLN	0	0.002	-0.018	14.271	0.016	0.016	0.000	0.000	0.000	0.000
189	A	305	HIS	0	0.002	-0.014	10.154	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	306	CYS	0	-0.043	-0.026	7.349	0.203	0.203	0.000	0.000	0.000	0.000
191	A	307	GLY	0	0.050	0.037	7.107	0.544	0.544	0.000	0.000	0.000	0.000
192	A	308	ALA	0	0.049	0.027	7.931	0.035	0.035	0.000	0.000	0.000	0.000
193	A	310	LYS	1	0.875	0.924	2.810	-1.830	-0.359	0.439	-0.892	-1.018	-0.009
194	A	311	GLY	0	0.006	0.012	4.931	-0.654	-0.630	-0.001	-0.002	-0.020	0.000
195	A	312	TYR	0	-0.055	-0.019	7.470	0.015	0.015	0.000	0.000	0.000	0.000
196	A	313	THR	0	-0.017	-0.042	10.491	0.020	0.020	0.000	0.000	0.000	0.000
197	A	314	GLU	-1	-0.849	-0.901	13.768	0.317	0.317	0.000	0.000	0.000	0.000
198	A	315	LYS	1	0.914	0.967	14.584	-0.204	-0.204	0.000	0.000	0.000	0.000
199	A	316	PRO	0	0.015	0.010	15.601	0.013	0.013	0.000	0.000	0.000	0.000
200	A	317	CYS	0	-0.025	-0.004	17.099	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	318	THR	0	0.006	-0.018	19.700	0.011	0.011	0.000	0.000	0.000	0.000
202	A	319	ASN	0	0.005	-0.012	22.919	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	320	TYR	0	0.024	0.032	14.679	0.029	0.029	0.000	0.000	0.000	0.000
204	A	321	CYS	0	0.003	-0.007	20.055	0.004	0.004	0.000	0.000	0.000	0.000
205	A	322	VAL	0	-0.006	-0.005	20.913	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	323	ASN	0	0.039	0.012	22.568	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	324	VAL	0	0.006	0.019	17.841	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	325	ILE	0	0.010	-0.010	21.009	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	326	LYS	1	0.899	0.946	23.317	-0.220	-0.220	0.000	0.000	0.000	0.000
210	A	327	GLY	0	0.028	0.019	23.757	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	329	LEU	0	-0.035	-0.013	23.926	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	330	HIS	0	0.072	0.049	27.182	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	331	TYR	0	-0.074	-0.054	28.563	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	332	GLN	0	-0.006	-0.026	31.075	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	333	HIS	0	-0.044	-0.012	32.100	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	334	GLU	-1	-0.884	-0.953	33.877	0.098	0.098	0.000	0.000	0.000	0.000
217	A	335	PHE	0	-0.020	-0.014	36.334	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	336	ASP	-1	-0.795	-0.888	35.347	0.117	0.117	0.000	0.000	0.000	0.000
219	A	337	SER	0	-0.015	-0.013	37.463	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	338	GLU	-1	-0.774	-0.877	39.949	0.074	0.074	0.000	0.000	0.000	0.000
221	A	339	TRP	0	-0.057	-0.040	39.906	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	340	GLU	-1	-0.750	-0.838	40.346	0.096	0.096	0.000	0.000	0.000	0.000
223	A	341	ASN	0	-0.058	-0.048	43.050	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	342	PHE	0	0.005	-0.010	44.472	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	343	ALA	0	0.027	0.013	44.584	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	344	MET	0	-0.021	-0.009	45.526	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	345	ALA	0	-0.012	-0.005	49.036	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	346	MET	0	0.000	-0.001	48.689	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	347	ASP	-1	-0.814	-0.876	50.235	0.054	0.054	0.000	0.000	0.000	0.000
230	A	348	LYS	1	0.849	0.918	52.120	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	349	VAL	0	0.021	-0.001	54.531	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	350	ALA	0	-0.006	-0.003	54.233	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	351	GLU	-1	-0.856	-0.919	56.226	0.048	0.048	0.000	0.000	0.000	0.000
234	A	352	ARG	1	0.851	0.933	58.225	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	353	LEU	0	-0.017	-0.005	57.655	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	354	LEU	0	-0.053	-0.011	57.198	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	355	GLY	0	0.044	0.017	61.394	0.000	0.000	0.000	0.000	0.000	0.000
238	A	356	SER	0	-0.047	-0.013	64.101	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	357	PHE	0	-0.042	-0.032	62.543	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	358	ASN	0	-0.022	-0.023	63.455	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	359	ILE	0	0.054	0.020	63.604	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	360	VAL	0	-0.005	0.011	64.867	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	361	MET	0	0.039	0.016	67.555	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	362	VAL	0	-0.088	-0.039	69.072	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	363	VAL	0	0.017	-0.005	68.307	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	364	GLU	-1	-0.931	-0.945	69.857	0.023	0.023	0.000	0.000	0.000	0.000
247	A	365	PRO	0	0.005	0.011	72.180	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	366	LEU	0	-0.007	-0.002	73.333	0.000	0.000	0.000	0.000	0.000	0.000
249	A	367	ASN	0	0.022	-0.006	75.908	0.000	0.000	0.000	0.000	0.000	0.000
250	A	368	ILE	0	0.030	0.020	78.245	0.000	0.000	0.000	0.000	0.000	0.000
251	A	369	LYS	1	0.911	0.972	73.383	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	370	ILE	0	-0.020	-0.013	77.899	0.000	0.000	0.000	0.000	0.000	0.000
253	A	371	SER	0	-0.029	-0.024	81.448	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	372	GLU	-1	-0.884	-0.957	81.414	0.020	0.020	0.000	0.000	0.000	0.000
255	A	373	ALA	0	-0.051	-0.021	82.710	0.000	0.000	0.000	0.000	0.000	0.000
256	A	374	ILE	0	-0.026	-0.024	84.758	0.000	0.000	0.000	0.000	0.000	0.000
257	A	375	MET	0	0.015	0.000	86.552	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	376	ASN	0	-0.013	-0.002	85.715	0.000	0.000	0.000	0.000	0.000	0.000
259	A	377	PHE	0	0.015	0.011	89.603	0.000	0.000	0.000	0.000	0.000	0.000
260	A	378	GLN	0	-0.062	-0.044	91.115	0.000	0.000	0.000	0.000	0.000	0.000
261	A	379	ASP	-1	-0.887	-0.931	92.838	0.016	0.016	0.000	0.000	0.000	0.000
262	A	380	SER	0	-0.047	-0.036	92.891	0.000	0.000	0.000	0.000	0.000	0.000
263	A	381	GLY	0	0.070	0.046	95.624	0.000	0.000	0.000	0.000	0.000	0.000
264	A	382	GLN	0	-0.038	-0.032	96.411	0.000	0.000	0.000	0.000	0.000	0.000
265	A	383	ASP	-1	-0.807	-0.870	97.350	0.016	0.016	0.000	0.000	0.000	0.000
266	A	384	ILE	0	-0.007	0.001	92.359	0.000	0.000	0.000	0.000	0.000	0.000
267	A	385	THR	0	-0.006	-0.009	96.106	0.000	0.000	0.000	0.000	0.000	0.000
268	A	386	ASN	0	-0.064	-0.029	98.823	0.000	0.000	0.000	0.000	0.000	0.000
269	A	387	ARG	1	0.883	0.919	93.263	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	388	VAL	0	0.017	0.009	95.145	0.000	0.000	0.000	0.000	0.000	0.000
271	A	389	PHE	0	-0.060	-0.037	97.765	0.000	0.000	0.000	0.000	0.000	0.000
272	A	390	GLN	0	-0.057	-0.032	100.380	0.000	0.000	0.000	0.000	0.000	0.000
273	A	391	GLY	0	0.030	0.037	97.698	0.000	0.000	0.000	0.000	0.000	0.000
274	A	393	GLY	0	0.022	0.030	99.824	0.000	0.000	0.000	0.000	0.000	0.000
275	A	394	ARG	1	0.957	0.985	102.727	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	509	GLU	-1	-0.869	-0.949	60.845	0.034	0.034	0.000	0.000	0.000	0.000
277	A	510	PRO	0	0.045	0.025	64.482	0.000	0.000	0.000	0.000	0.000	0.000
278	A	511	ILE	0	0.021	0.004	61.100	0.002	0.002	0.000	0.000	0.000	0.000
279	A	512	LEU	0	0.046	0.017	59.954	0.001	0.001	0.000	0.000	0.000	0.000
280	A	513	ASP	-1	-0.734	-0.856	59.474	0.036	0.036	0.000	0.000	0.000	0.000
281	A	514	ARG	1	0.967	0.984	57.004	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	515	ILE	0	-0.077	-0.038	53.676	0.001	0.001	0.000	0.000	0.000	0.000
283	A	516	VAL	0	0.008	0.008	54.564	0.002	0.002	0.000	0.000	0.000	0.000
284	A	517	ARG	1	0.861	0.917	54.544	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	518	ASP	-1	-0.772	-0.851	51.192	0.047	0.047	0.000	0.000	0.000	0.000
286	A	519	ILE	0	-0.029	-0.011	50.053	0.003	0.003	0.000	0.000	0.000	0.000
287	A	520	ARG	1	0.817	0.886	49.673	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	521	GLN	0	-0.058	-0.022	46.862	0.001	0.001	0.000	0.000	0.000	0.000
289	A	522	ARG	1	0.899	0.928	46.003	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	523	VAL	0	-0.019	-0.007	44.876	0.004	0.004	0.000	0.000	0.000	0.000
291	A	524	LYS	1	0.842	0.917	45.128	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	525	ASP	-1	-0.853	-0.914	42.840	0.071	0.071	0.000	0.000	0.000	0.000
293	A	526	TYR	0	-0.022	-0.032	40.210	0.003	0.003	0.000	0.000	0.000	0.000
294	A	527	LYN	0	-0.013	-0.003	40.567	0.004	0.004	0.000	0.000	0.000	0.000
295	A	528	LYS	1	0.861	0.906	37.718	-0.100	-0.100	0.000	0.000	0.000	0.000
296	A	529	PHE	0	0.030	0.015	34.837	0.008	0.008	0.000	0.000	0.000	0.000
297	A	530	TRP	0	-0.004	-0.019	33.674	0.005	0.005	0.000	0.000	0.000	0.000
298	A	531	SER	0	0.011	-0.010	32.213	0.010	0.010	0.000	0.000	0.000	0.000
299	A	532	ASN	0	-0.059	-0.048	31.824	0.018	0.018	0.000	0.000	0.000	0.000
300	A	533	LEU	0	-0.030	0.010	29.565	0.006	0.006	0.000	0.000	0.000	0.000
301	A	534	PRO	0	0.003	-0.001	26.369	0.005	0.005	0.000	0.000	0.000	0.000
302	A	535	HIS	0	0.042	0.016	26.180	0.013	0.013	0.000	0.000	0.000	0.000
303	A	536	SER	0	-0.017	-0.001	28.011	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	537	VAL	0	0.017	0.007	23.185	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	539	SER	0	-0.060	-0.017	24.239	0.004	0.004	0.000	0.000	0.000	0.000
306	A	540	ASN	0	0.023	0.020	25.108	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	541	GLU	-1	-0.895	-0.956	24.279	0.117	0.117	0.000	0.000	0.000	0.000
308	A	542	ASP	-1	-0.874	-0.914	20.865	0.204	0.204	0.000	0.000	0.000	0.000
309	A	543	ILE	0	-0.046	-0.037	18.716	0.032	0.032	0.000	0.000	0.000	0.000
310	A	544	ALA	0	-0.026	-0.015	20.058	0.025	0.025	0.000	0.000	0.000	0.000
311	A	545	SER	0	-0.019	-0.007	20.573	0.011	0.011	0.000	0.000	0.000	0.000
312	A	546	SER	0	0.022	0.020	20.762	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	547	SER	0	0.003	-0.006	22.336	0.027	0.027	0.000	0.000	0.000	0.000
314	A	548	ASP	-1	-0.803	-0.909	22.119	0.346	0.346	0.000	0.000	0.000	0.000
315	A	549	VAL	0	-0.024	-0.019	23.664	0.004	0.004	0.000	0.000	0.000	0.000
316	A	550	ASP	-1	-0.837	-0.912	22.595	0.240	0.240	0.000	0.000	0.000	0.000
317	A	551	GLY	0	0.024	0.007	20.598	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	552	MET	0	-0.062	-0.022	18.552	0.043	0.043	0.000	0.000	0.000	0.000
319	A	554	TRP	0	-0.005	0.003	8.753	0.077	0.077	0.000	0.000	0.000	0.000
320	A	555	ASN	0	0.068	-0.001	14.422	0.070	0.070	0.000	0.000	0.000	0.000
321	A	556	GLY	0	-0.018	-0.016	12.636	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	557	HIS	0	-0.033	-0.008	10.957	0.227	0.227	0.000	0.000	0.000	0.000
323	A	558	THR	0	-0.030	-0.034	9.908	0.371	0.371	0.000	0.000	0.000	0.000
324	A	559	ILE	0	-0.013	0.012	11.734	-0.031	-0.031	0.000	0.000	0.000	0.000
325	A	560	ASP	-1	-0.857	-0.917	14.090	0.426	0.426	0.000	0.000	0.000	0.000
326	A	561	ARG	1	0.843	0.922	17.094	-0.259	-0.259	0.000	0.000	0.000	0.000
327	A	562	TYR	0	-0.088	-0.072	18.462	0.026	0.026	0.000	0.000	0.000	0.000
328	A	563	MET	0	-0.056	-0.013	20.377	-0.049	-0.049	0.000	0.000	0.000	0.000
329	A	564	HIS	0	0.025	0.002	20.356	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	565	SER	0	-0.007	0.009	23.932	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	566	ILE	0	-0.029	-0.018	26.339	0.012	0.012	0.000	0.000	0.000	0.000
332	A	567	THR	0	-0.042	-0.024	26.870	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	568	THR	0	-0.041	-0.034	29.203	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	569	GLU	-1	-0.798	-0.881	32.793	0.142	0.142	0.000	0.000	0.000	0.000
335	A	570	HIS	0	-0.062	-0.039	34.716	0.002	0.002	0.000	0.000	0.000	0.000
336	A	571	GLY	0	0.019	0.015	31.387	0.000	0.000	0.000	0.000	0.000	0.000
337	A	572	SER	0	-0.017	-0.032	27.991	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	573	ASN	0	-0.049	-0.023	23.186	0.036	0.036	0.000	0.000	0.000	0.000
339	A	574	PRO	0	0.060	0.039	21.812	0.003	0.003	0.000	0.000	0.000	0.000
340	A	575	GLU	-1	-0.829	-0.882	17.527	0.636	0.636	0.000	0.000	0.000	0.000
341	A	576	PHE	0	-0.053	-0.011	18.734	0.015	0.015	0.000	0.000	0.000	0.000
342	A	589	MET	0	0.000	-0.001	34.239	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	590	ALA	0	0.088	0.042	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	591	SER	0	0.022	-0.003	39.673	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	592	GLN	0	0.003	0.016	37.523	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	593	LEU	0	0.028	0.020	39.354	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	594	SER	0	-0.051	-0.035	41.610	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	595	HIS	0	0.009	-0.011	43.839	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	596	LEU	0	-0.006	0.008	42.022	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	597	LYS	1	0.884	0.924	43.175	-0.081	-0.081	0.000	0.000	0.000	0.000
351	A	598	ASN	0	-0.001	0.002	47.102	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	599	ALA	0	0.038	0.026	48.420	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	600	ILE	0	-0.021	-0.011	45.700	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	601	VAL	0	-0.011	-0.002	50.247	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	602	HIS	0	0.032	0.022	53.001	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	603	LEU	0	-0.005	-0.015	50.556	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	604	ARG	1	0.936	0.973	49.022	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	605	ASN	0	-0.008	-0.003	55.700	0.000	0.000	0.000	0.000	0.000	0.000
359	A	606	ALA	0	0.006	0.005	57.462	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	607	TYR	0	-0.013	-0.008	53.721	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	608	ASN	0	-0.017	-0.009	58.941	0.000	0.000	0.000	0.000	0.000	0.000
362	A	609	GLY	0	-0.037	-0.009	61.499	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	610	GLN	0	0.000	-0.008	61.159	0.000	0.000	0.000	0.000	0.000	0.000
364	A	611	ASP	-1	-0.773	-0.874	62.956	0.032	0.032	0.000	0.000	0.000	0.000
365	A	612	VAL	0	-0.007	-0.009	57.482	0.002	0.002	0.000	0.000	0.000	0.000
366	A	613	GLU	-1	-0.920	-0.937	59.053	0.034	0.034	0.000	0.000	0.000	0.000
367	A	614	TRP	0	-0.016	-0.003	50.854	0.000	0.000	0.000	0.000	0.000	0.000

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