FMO DATABASE

FMODB ID: R8R98

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5690274.09427
FMO2-HF: Nuclear repulsion	5534712.528748
FMO2-HF: Total energy	-155561.565522
FMO2-MP2: Total energy	-155998.26756

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.
-12.085	-3.335	1.262	-4.829	-5.181	0.009

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 : 0.020 / q_NPA : 0.011

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	-0.090	-0.041	2.544	-8.821	-2.595	0.762	-3.354	-3.634	0.021
4	A	120	THR	0	0.039	-0.017	2.785	-4.583	-3.256	0.319	-0.816	-0.829	-0.007
5	A	121	TYR	0	0.080	0.039	5.344	0.218	0.218	0.000	0.000	0.000	0.000
6	A	122	ASN	0	0.038	-0.012	7.145	0.409	0.409	0.000	0.000	0.000	0.000
7	A	123	MET	0	-0.057	0.019	7.000	0.007	0.007	0.000	0.000	0.000	0.000
8	A	124	GLU	-1	-0.855	-0.926	6.346	0.188	0.188	0.000	0.000	0.000	0.000
9	A	125	THR	0	-0.017	-0.011	8.349	0.119	0.119	0.000	0.000	0.000	0.000
10	A	126	ARG	1	0.902	0.951	11.505	0.204	0.204	0.000	0.000	0.000	0.000
11	A	127	MET	0	0.020	0.011	9.648	0.058	0.058	0.000	0.000	0.000	0.000
12	A	128	ALA	0	0.054	0.040	12.567	0.069	0.069	0.000	0.000	0.000	0.000
13	A	129	MET	0	-0.059	-0.029	14.040	0.012	0.012	0.000	0.000	0.000	0.000
14	A	130	GLN	0	-0.007	-0.012	14.669	0.016	0.016	0.000	0.000	0.000	0.000
15	A	131	SER	0	0.035	0.011	14.735	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	132	ARG	1	0.886	0.934	17.265	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	133	GLN	0	-0.026	-0.029	19.737	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	134	GLN	0	-0.022	0.002	18.701	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	135	LEU	0	0.028	0.022	21.818	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	136	GLU	-1	-0.815	-0.909	23.564	0.069	0.069	0.000	0.000	0.000	0.000
21	A	137	GLY	0	-0.017	-0.001	25.289	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	138	HIS	0	-0.005	-0.022	24.587	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	139	THR	0	-0.015	-0.020	27.357	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	140	LYS	1	0.901	0.950	29.603	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	141	ASP	-1	-0.848	-0.891	31.143	0.061	0.061	0.000	0.000	0.000	0.000
26	A	142	GLN	0	0.051	0.025	31.807	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	143	ILE	0	-0.031	-0.008	32.332	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	144	SER	0	-0.053	-0.033	35.325	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	145	ARG	1	0.878	0.918	34.935	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	146	MET	0	-0.004	0.028	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	147	SER	0	-0.055	-0.047	39.772	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	148	GLY	0	0.045	0.036	41.361	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	149	ILE	0	-0.028	-0.010	42.341	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	150	LEU	0	-0.006	0.000	42.929	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	151	GLY	0	0.059	0.031	45.722	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	152	SER	0	-0.070	-0.051	47.058	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	153	LYS	1	0.829	0.885	49.101	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	154	ALA	0	0.044	0.037	50.310	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	155	THR	0	-0.042	-0.025	51.375	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	156	LYS	1	0.984	1.003	53.564	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	157	PHE	0	-0.021	0.005	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	158	LYS	1	0.892	0.931	52.904	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	159	ASP	-1	-0.926	-0.955	57.957	0.021	0.021	0.000	0.000	0.000	0.000
44	A	160	ILE	0	-0.005	-0.021	57.997	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	161	PHE	0	0.008	0.012	60.991	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	162	THR	0	-0.022	-0.010	62.323	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	163	ALA	0	0.004	0.008	64.019	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	164	LEU	0	0.015	0.006	65.501	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	165	LEU	0	-0.008	-0.003	66.929	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	166	LYS	1	0.883	0.936	67.891	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	167	GLU	-1	-0.870	-0.915	69.943	0.017	0.017	0.000	0.000	0.000	0.000
52	A	168	SER	0	0.033	0.002	71.464	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	169	ARG	1	0.849	0.923	72.512	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	170	THR	0	-0.037	-0.029	73.964	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	171	GLN	0	-0.012	-0.019	74.451	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	172	PHE	0	-0.006	0.007	77.242	0.000	0.000	0.000	0.000	0.000	0.000
57	A	173	ASN	0	0.017	0.023	78.976	0.000	0.000	0.000	0.000	0.000	0.000
58	A	174	SER	0	-0.021	-0.023	79.929	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	175	MET	0	-0.014	0.001	81.289	0.000	0.000	0.000	0.000	0.000	0.000
60	A	176	PHE	0	-0.007	0.000	82.396	0.000	0.000	0.000	0.000	0.000	0.000
61	A	177	ILE	0	0.019	0.012	84.331	0.000	0.000	0.000	0.000	0.000	0.000
62	A	178	ARG	1	0.879	0.943	85.100	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	179	THR	0	-0.028	-0.013	86.573	0.000	0.000	0.000	0.000	0.000	0.000
64	A	180	TYR	0	0.012	-0.009	85.976	0.000	0.000	0.000	0.000	0.000	0.000
65	A	181	GLY	0	0.028	0.036	89.900	0.000	0.000	0.000	0.000	0.000	0.000
66	A	182	VAL	0	0.052	0.002	90.180	0.000	0.000	0.000	0.000	0.000	0.000
67	A	183	ILE	0	-0.031	-0.004	91.109	0.000	0.000	0.000	0.000	0.000	0.000
68	A	184	TYR	0	-0.009	-0.011	82.218	0.000	0.000	0.000	0.000	0.000	0.000
69	A	185	GLU	-1	-0.887	-0.960	87.268	0.010	0.010	0.000	0.000	0.000	0.000
70	A	186	ARG	1	0.924	0.974	87.789	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	187	ASN	0	-0.037	-0.024	87.275	0.000	0.000	0.000	0.000	0.000	0.000
72	A	188	SER	0	0.037	0.031	83.431	0.000	0.000	0.000	0.000	0.000	0.000
73	A	189	TYR	0	0.032	0.024	81.679	0.000	0.000	0.000	0.000	0.000	0.000
74	A	190	VAL	0	0.046	0.034	80.698	0.000	0.000	0.000	0.000	0.000	0.000
75	A	191	PHE	0	0.052	0.015	79.960	0.001	0.001	0.000	0.000	0.000	0.000
76	A	192	SER	0	-0.051	-0.024	77.806	0.000	0.000	0.000	0.000	0.000	0.000
77	A	193	ASP	-1	-0.837	-0.945	76.278	0.014	0.014	0.000	0.000	0.000	0.000
78	A	194	LEU	0	0.016	0.023	75.281	0.001	0.001	0.000	0.000	0.000	0.000
79	A	195	PHE	0	0.010	-0.015	72.493	0.001	0.001	0.000	0.000	0.000	0.000
80	A	196	LYS	1	0.831	0.921	71.587	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	197	GLU	-1	-0.847	-0.905	70.467	0.018	0.018	0.000	0.000	0.000	0.000
82	A	198	LEU	0	-0.024	-0.002	69.135	0.001	0.001	0.000	0.000	0.000	0.000
83	A	199	GLU	-1	-0.824	-0.914	67.253	0.018	0.018	0.000	0.000	0.000	0.000
84	A	200	THR	0	-0.017	-0.019	65.831	0.000	0.000	0.000	0.000	0.000	0.000
85	A	201	TYR	0	0.018	0.017	62.749	0.001	0.001	0.000	0.000	0.000	0.000
86	A	202	PHE	0	0.025	0.004	59.386	0.001	0.001	0.000	0.000	0.000	0.000
87	A	203	ALA	0	-0.012	0.010	61.089	0.001	0.001	0.000	0.000	0.000	0.000
88	A	204	ASN	0	-0.079	-0.040	60.485	0.000	0.000	0.000	0.000	0.000	0.000
89	A	205	GLY	0	-0.008	-0.006	61.202	0.001	0.001	0.000	0.000	0.000	0.000
90	A	206	ARG	1	0.886	0.923	60.590	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	207	VAL	0	-0.001	0.013	65.040	0.000	0.000	0.000	0.000	0.000	0.000
92	A	208	ASP	-1	-0.787	-0.882	67.344	0.023	0.023	0.000	0.000	0.000	0.000
93	A	209	LEU	0	-0.029	-0.042	66.617	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	210	LEU	0	0.005	-0.004	70.590	0.000	0.000	0.000	0.000	0.000	0.000
95	A	211	GLU	-1	-0.796	-0.873	72.996	0.017	0.017	0.000	0.000	0.000	0.000
96	A	212	VAL	0	0.002	0.006	72.670	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	213	MET	0	-0.051	-0.021	72.985	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	214	ASP	-1	-0.789	-0.880	76.609	0.019	0.019	0.000	0.000	0.000	0.000
99	A	215	LYS	1	0.833	0.903	76.554	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	216	PHE	0	-0.008	0.011	78.802	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	217	PHE	0	0.039	0.006	78.579	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	218	ASN	0	0.034	0.013	82.686	0.000	0.000	0.000	0.000	0.000	0.000
103	A	219	THR	0	-0.037	-0.032	83.266	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	220	LEU	0	-0.061	-0.029	83.681	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	221	TYR	0	0.007	-0.018	86.231	0.000	0.000	0.000	0.000	0.000	0.000
106	A	222	GLN	0	0.017	0.012	88.342	0.000	0.000	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.833	0.908	87.514	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	224	MET	0	-0.032	-0.007	89.121	0.000	0.000	0.000	0.000	0.000	0.000
109	A	225	PHE	0	0.036	0.027	92.095	0.000	0.000	0.000	0.000	0.000	0.000
110	A	226	THR	0	-0.016	-0.033	93.803	0.000	0.000	0.000	0.000	0.000	0.000
111	A	227	VAL	0	-0.065	-0.029	93.566	0.000	0.000	0.000	0.000	0.000	0.000
112	A	228	LEU	0	-0.011	0.007	96.298	0.000	0.000	0.000	0.000	0.000	0.000
113	A	229	ASN	0	-0.052	-0.023	98.121	0.000	0.000	0.000	0.000	0.000	0.000
114	A	230	THR	0	0.021	0.000	99.801	0.000	0.000	0.000	0.000	0.000	0.000
115	A	231	GLN	0	-0.049	-0.021	101.781	0.000	0.000	0.000	0.000	0.000	0.000
116	A	232	TYR	0	-0.045	-0.008	102.713	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	THR	0	-0.024	-0.013	102.466	0.000	0.000	0.000	0.000	0.000	0.000
118	A	234	PHE	0	0.000	-0.012	98.346	0.000	0.000	0.000	0.000	0.000	0.000
119	A	235	ASP	-1	-0.797	-0.889	98.860	0.010	0.010	0.000	0.000	0.000	0.000
120	A	236	GLU	-1	-0.843	-0.918	93.080	0.011	0.011	0.000	0.000	0.000	0.000
121	A	237	ASN	0	-0.025	-0.030	94.761	0.001	0.001	0.000	0.000	0.000	0.000
122	A	238	TYR	0	-0.010	-0.002	96.431	0.000	0.000	0.000	0.000	0.000	0.000
123	A	239	MET	0	-0.006	-0.010	93.124	0.000	0.000	0.000	0.000	0.000	0.000
124	A	240	ARG	1	0.835	0.908	90.831	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	241	CYS	0	-0.024	0.013	91.609	0.000	0.000	0.000	0.000	0.000	0.000
126	A	242	VAL	0	0.010	0.009	92.286	0.000	0.000	0.000	0.000	0.000	0.000
127	A	243	SER	0	-0.042	-0.023	87.920	0.000	0.000	0.000	0.000	0.000	0.000
128	A	244	GLU	-1	-0.993	-0.988	88.219	0.015	0.015	0.000	0.000	0.000	0.000
129	A	245	HIS	0	0.067	0.032	89.134	0.001	0.001	0.000	0.000	0.000	0.000
130	A	246	MET	0	-0.039	0.009	83.840	0.000	0.000	0.000	0.000	0.000	0.000
131	A	247	LYS	1	0.810	0.863	79.506	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	248	GLU	-1	-0.960	-0.959	86.303	0.016	0.016	0.000	0.000	0.000	0.000
133	A	249	LEU	0	-0.020	-0.016	89.313	0.000	0.000	0.000	0.000	0.000	0.000
134	A	250	LYS	1	0.805	0.901	83.029	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	251	PRO	0	0.014	0.017	87.307	0.000	0.000	0.000	0.000	0.000	0.000
136	A	252	PHE	0	0.002	-0.004	84.628	0.000	0.000	0.000	0.000	0.000	0.000
137	A	253	GLY	0	0.035	0.015	85.347	0.000	0.000	0.000	0.000	0.000	0.000
138	A	254	ASP	-1	-0.813	-0.902	81.309	0.021	0.021	0.000	0.000	0.000	0.000
139	A	255	VAL	0	0.002	0.015	79.945	0.001	0.001	0.000	0.000	0.000	0.000
140	A	256	PRO	0	0.018	0.013	79.119	0.001	0.001	0.000	0.000	0.000	0.000
141	A	257	ASP	-1	-0.831	-0.907	78.036	0.021	0.021	0.000	0.000	0.000	0.000
142	A	258	LYS	1	0.867	0.916	76.111	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	259	LEU	0	-0.021	-0.011	74.444	0.001	0.001	0.000	0.000	0.000	0.000
144	A	260	SER	0	0.022	-0.001	73.665	0.001	0.001	0.000	0.000	0.000	0.000
145	A	261	VAL	0	0.039	0.025	70.696	0.001	0.001	0.000	0.000	0.000	0.000
146	A	262	GLN	0	-0.030	-0.023	69.860	0.001	0.001	0.000	0.000	0.000	0.000
147	A	263	ILE	0	0.028	0.025	68.967	0.001	0.001	0.000	0.000	0.000	0.000
148	A	264	LYS	1	0.838	0.920	65.904	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	265	ARG	1	0.936	0.963	65.383	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	266	SER	0	0.012	-0.002	64.069	0.001	0.001	0.000	0.000	0.000	0.000
151	A	267	PHE	0	0.032	0.025	63.707	0.001	0.001	0.000	0.000	0.000	0.000
152	A	268	VAL	0	-0.008	0.013	61.242	0.000	0.000	0.000	0.000	0.000	0.000
153	A	269	ALA	0	0.017	0.012	59.686	0.001	0.001	0.000	0.000	0.000	0.000
154	A	270	THR	0	-0.019	-0.027	58.720	0.002	0.002	0.000	0.000	0.000	0.000
155	A	271	ARG	1	0.835	0.915	58.448	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	272	THR	0	-0.017	-0.028	55.015	0.001	0.001	0.000	0.000	0.000	0.000
157	A	273	TYR	0	0.014	0.004	53.092	0.001	0.001	0.000	0.000	0.000	0.000
158	A	274	GLY	0	0.045	0.020	53.228	0.001	0.001	0.000	0.000	0.000	0.000
159	A	275	GLN	0	-0.028	-0.012	52.775	0.000	0.000	0.000	0.000	0.000	0.000
160	A	276	ALA	0	0.049	0.029	50.448	0.001	0.001	0.000	0.000	0.000	0.000
161	A	277	LEU	0	0.015	0.009	48.609	0.002	0.002	0.000	0.000	0.000	0.000
162	A	278	THR	0	-0.060	-0.038	47.698	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	THR	0	0.082	0.030	47.086	0.000	0.000	0.000	0.000	0.000	0.000
164	A	280	ALA	0	-0.013	0.021	44.590	0.002	0.002	0.000	0.000	0.000	0.000
165	A	281	SER	0	-0.049	-0.047	42.934	0.002	0.002	0.000	0.000	0.000	0.000
166	A	282	GLU	-1	-0.923	-0.956	42.450	0.036	0.036	0.000	0.000	0.000	0.000
167	A	283	VAL	0	-0.037	-0.025	40.792	0.000	0.000	0.000	0.000	0.000	0.000
168	A	284	ALA	0	0.021	0.015	38.699	0.003	0.003	0.000	0.000	0.000	0.000
169	A	285	LYS	1	0.966	0.977	37.428	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	286	LYS	1	0.925	0.954	37.516	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	287	VAL	0	-0.014	0.019	33.139	0.001	0.001	0.000	0.000	0.000	0.000
172	A	288	LEU	0	-0.097	-0.051	32.929	0.005	0.005	0.000	0.000	0.000	0.000
173	A	289	ASN	0	-0.058	-0.027	27.350	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	290	VAL	0	0.075	0.035	28.071	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	291	ARG	1	0.875	0.953	25.557	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	292	LEU	0	0.016	0.013	22.961	0.014	0.014	0.000	0.000	0.000	0.000
177	A	293	ASN	0	-0.001	-0.002	23.662	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	294	ALA	0	0.001	-0.031	20.168	0.019	0.019	0.000	0.000	0.000	0.000
179	A	295	ASP	-1	-0.843	-0.901	18.617	0.195	0.195	0.000	0.000	0.000	0.000
180	A	296	CYS	0	-0.128	-0.045	18.215	0.031	0.031	0.000	0.000	0.000	0.000
181	A	297	THR	0	-0.002	0.000	15.183	0.012	0.012	0.000	0.000	0.000	0.000
182	A	298	GLY	0	0.044	0.035	13.526	0.020	0.020	0.000	0.000	0.000	0.000
183	A	299	ALA	0	0.042	0.021	13.411	0.104	0.104	0.000	0.000	0.000	0.000
184	A	300	LEU	0	-0.016	-0.026	15.537	0.053	0.053	0.000	0.000	0.000	0.000
185	A	301	THR	0	0.015	0.019	11.094	0.049	0.049	0.000	0.000	0.000	0.000
186	A	302	LYS	1	0.928	0.970	10.456	-0.657	-0.657	0.000	0.000	0.000	0.000
187	A	303	MET	0	-0.034	0.011	11.531	0.117	0.117	0.000	0.000	0.000	0.000
188	A	304	GLN	0	0.020	-0.015	14.357	0.005	0.005	0.000	0.000	0.000	0.000
189	A	305	HIS	0	0.009	-0.016	10.684	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	306	CYS	0	-0.043	-0.010	7.644	0.114	0.114	0.000	0.000	0.000	0.000
191	A	307	GLY	0	0.047	0.037	7.469	0.497	0.497	0.000	0.000	0.000	0.000
192	A	308	ALA	0	0.051	0.018	8.134	0.102	0.102	0.000	0.000	0.000	0.000
193	A	310	LYS	1	0.868	0.931	3.037	-2.036	-0.862	0.182	-0.657	-0.699	-0.005
194	A	311	GLY	0	0.000	0.009	4.951	-0.640	-0.617	-0.001	-0.002	-0.019	0.000
195	A	312	TYR	0	-0.041	-0.019	7.485	0.069	0.069	0.000	0.000	0.000	0.000
196	A	313	THR	0	-0.025	-0.024	10.493	0.012	0.012	0.000	0.000	0.000	0.000
197	A	314	GLU	-1	-0.888	-0.938	13.832	0.365	0.365	0.000	0.000	0.000	0.000
198	A	315	LYS	1	0.971	0.993	14.484	-0.191	-0.191	0.000	0.000	0.000	0.000
199	A	316	PRO	0	-0.010	-0.007	15.656	0.022	0.022	0.000	0.000	0.000	0.000
200	A	317	CYS	0	-0.002	0.001	17.083	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	318	THR	0	0.005	-0.017	19.664	0.006	0.006	0.000	0.000	0.000	0.000
202	A	319	ASN	0	0.006	-0.014	22.894	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	320	TYR	0	0.018	0.033	14.479	0.032	0.032	0.000	0.000	0.000	0.000
204	A	321	CYS	0	0.003	-0.012	20.013	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	322	VAL	0	-0.009	-0.004	20.873	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	323	ASN	0	0.041	0.014	22.650	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	324	VAL	0	0.000	0.017	17.808	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	325	ILE	0	0.019	-0.010	20.980	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	326	LYS	1	0.895	0.946	23.473	-0.205	-0.205	0.000	0.000	0.000	0.000
210	A	327	GLY	0	0.038	0.023	23.602	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	329	LEU	0	-0.059	-0.032	23.816	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	330	HIS	0	0.094	0.056	26.979	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	331	TYR	0	-0.063	-0.044	28.322	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	332	GLN	0	-0.036	-0.035	30.894	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	333	HIS	0	0.021	0.022	31.947	0.000	0.000	0.000	0.000	0.000	0.000
216	A	334	GLU	-1	-0.915	-0.957	33.811	0.081	0.081	0.000	0.000	0.000	0.000
217	A	335	PHE	0	-0.029	-0.047	36.182	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	336	ASP	-1	-0.826	-0.903	35.378	0.106	0.106	0.000	0.000	0.000	0.000
219	A	337	SER	0	0.025	0.017	37.410	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	338	GLU	-1	-0.800	-0.890	39.915	0.064	0.064	0.000	0.000	0.000	0.000
221	A	339	TRP	0	-0.034	-0.026	40.054	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	340	GLU	-1	-0.765	-0.851	39.965	0.090	0.090	0.000	0.000	0.000	0.000
223	A	341	ASN	0	-0.046	-0.040	43.130	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	342	PHE	0	0.006	-0.005	44.758	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	343	ALA	0	0.015	0.007	44.831	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	344	MET	0	-0.027	-0.012	45.726	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	345	ALA	0	-0.019	0.001	49.091	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	346	MET	0	-0.005	-0.013	48.850	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	347	ASP	-1	-0.807	-0.877	50.412	0.051	0.051	0.000	0.000	0.000	0.000
230	A	348	LYS	1	0.831	0.913	52.326	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	349	VAL	0	0.040	0.011	54.849	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	350	ALA	0	0.001	0.002	54.416	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	351	GLU	-1	-0.850	-0.910	56.412	0.044	0.044	0.000	0.000	0.000	0.000
234	A	352	ARG	1	0.867	0.938	58.265	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	353	LEU	0	-0.037	-0.015	57.754	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	354	LEU	0	-0.044	-0.015	57.645	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	355	GLY	0	0.013	0.023	61.706	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	356	SER	0	-0.013	-0.024	63.937	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	357	PHE	0	-0.080	-0.050	62.520	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	358	ASN	0	0.016	0.014	64.099	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	359	ILE	0	0.053	0.012	63.685	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	360	VAL	0	-0.015	0.004	65.218	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	361	MET	0	0.038	0.015	67.883	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	362	VAL	0	-0.092	-0.044	69.444	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	363	VAL	0	0.015	-0.007	68.252	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	364	GLU	-1	-0.920	-0.942	70.413	0.021	0.021	0.000	0.000	0.000	0.000
247	A	365	PRO	0	-0.015	0.008	72.316	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	366	LEU	0	0.014	0.005	73.543	0.000	0.000	0.000	0.000	0.000	0.000
249	A	367	ASN	0	0.012	-0.020	76.134	0.000	0.000	0.000	0.000	0.000	0.000
250	A	368	ILE	0	0.043	0.022	78.443	0.000	0.000	0.000	0.000	0.000	0.000
251	A	369	LYS	1	0.912	0.967	73.453	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	370	ILE	0	-0.025	-0.016	78.070	0.000	0.000	0.000	0.000	0.000	0.000
253	A	371	SER	0	-0.030	-0.014	81.623	0.000	0.000	0.000	0.000	0.000	0.000
254	A	372	GLU	-1	-0.897	-0.955	81.968	0.018	0.018	0.000	0.000	0.000	0.000
255	A	373	ALA	0	-0.040	-0.012	83.083	0.000	0.000	0.000	0.000	0.000	0.000
256	A	374	ILE	0	-0.039	-0.029	85.100	0.000	0.000	0.000	0.000	0.000	0.000
257	A	375	MET	0	0.026	0.005	86.904	0.000	0.000	0.000	0.000	0.000	0.000
258	A	376	ASN	0	-0.008	0.012	85.843	0.000	0.000	0.000	0.000	0.000	0.000
259	A	377	PHE	0	-0.005	0.005	89.650	0.000	0.000	0.000	0.000	0.000	0.000
260	A	378	GLN	0	-0.038	-0.043	91.387	0.000	0.000	0.000	0.000	0.000	0.000
261	A	379	ASP	-1	-0.900	-0.940	93.020	0.014	0.014	0.000	0.000	0.000	0.000
262	A	380	SER	0	-0.063	-0.035	92.864	0.000	0.000	0.000	0.000	0.000	0.000
263	A	381	GLY	0	0.057	0.042	95.612	0.000	0.000	0.000	0.000	0.000	0.000
264	A	382	GLN	0	-0.018	-0.026	96.676	0.000	0.000	0.000	0.000	0.000	0.000
265	A	383	ASP	-1	-0.811	-0.898	96.823	0.014	0.014	0.000	0.000	0.000	0.000
266	A	384	ILE	0	-0.047	-0.021	92.449	0.000	0.000	0.000	0.000	0.000	0.000
267	A	385	THR	0	0.006	0.000	96.263	0.000	0.000	0.000	0.000	0.000	0.000
268	A	386	ASN	0	-0.057	-0.018	99.074	0.000	0.000	0.000	0.000	0.000	0.000
269	A	387	ARG	1	0.907	0.944	93.664	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	388	VAL	0	-0.013	0.004	95.224	0.000	0.000	0.000	0.000	0.000	0.000
271	A	389	PHE	0	-0.069	-0.051	97.789	0.000	0.000	0.000	0.000	0.000	0.000
272	A	390	GLN	0	-0.065	-0.022	100.438	0.000	0.000	0.000	0.000	0.000	0.000
273	A	391	GLY	0	0.028	0.033	97.875	0.000	0.000	0.000	0.000	0.000	0.000
274	A	393	GLY	0	0.090	0.032	99.945	0.000	0.000	0.000	0.000	0.000	0.000
275	A	394	ARG	1	0.950	0.991	102.514	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	509	GLU	-1	-0.885	-0.960	61.086	0.032	0.032	0.000	0.000	0.000	0.000
277	A	510	PRO	0	0.055	0.034	64.985	0.000	0.000	0.000	0.000	0.000	0.000
278	A	511	ILE	0	0.029	0.002	61.092	0.001	0.001	0.000	0.000	0.000	0.000
279	A	512	LEU	0	0.014	0.001	60.007	0.001	0.001	0.000	0.000	0.000	0.000
280	A	513	ASP	-1	-0.744	-0.868	59.865	0.033	0.033	0.000	0.000	0.000	0.000
281	A	514	ARG	1	0.982	0.996	57.304	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	515	ILE	0	-0.082	-0.046	54.288	0.002	0.002	0.000	0.000	0.000	0.000
283	A	516	VAL	0	0.021	0.016	54.899	0.002	0.002	0.000	0.000	0.000	0.000
284	A	517	ARG	1	0.855	0.918	54.702	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	518	ASP	-1	-0.784	-0.850	51.472	0.043	0.043	0.000	0.000	0.000	0.000
286	A	519	ILE	0	-0.017	-0.009	50.158	0.003	0.003	0.000	0.000	0.000	0.000
287	A	520	ARG	1	0.836	0.900	49.628	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	521	GLN	0	-0.037	-0.016	47.131	0.001	0.001	0.000	0.000	0.000	0.000
289	A	522	ARG	1	0.881	0.930	46.154	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	523	VAL	0	-0.014	-0.013	45.022	0.003	0.003	0.000	0.000	0.000	0.000
291	A	524	LYS	1	0.831	0.919	45.249	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	525	ASP	-1	-0.861	-0.924	42.886	0.068	0.068	0.000	0.000	0.000	0.000
293	A	526	TYR	0	-0.040	-0.033	40.768	0.002	0.002	0.000	0.000	0.000	0.000
294	A	527	LYN	0	0.007	0.008	40.787	0.003	0.003	0.000	0.000	0.000	0.000
295	A	528	LYS	1	0.848	0.897	37.767	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	529	PHE	0	-0.020	-0.012	35.214	0.007	0.007	0.000	0.000	0.000	0.000
297	A	530	TRP	0	-0.001	-0.012	33.658	0.004	0.004	0.000	0.000	0.000	0.000
298	A	531	SER	0	0.051	0.019	32.603	0.008	0.008	0.000	0.000	0.000	0.000
299	A	532	ASN	0	-0.032	-0.026	31.910	0.018	0.018	0.000	0.000	0.000	0.000
300	A	533	LEU	0	-0.007	0.023	29.635	0.005	0.005	0.000	0.000	0.000	0.000
301	A	534	PRO	0	-0.007	-0.012	26.426	0.005	0.005	0.000	0.000	0.000	0.000
302	A	535	HIS	0	0.042	0.012	26.465	0.011	0.011	0.000	0.000	0.000	0.000
303	A	536	SER	0	-0.019	0.003	28.508	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	537	VAL	0	0.001	-0.017	23.474	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	539	SER	0	-0.047	-0.007	24.348	0.006	0.006	0.000	0.000	0.000	0.000
306	A	540	ASN	0	0.021	0.013	25.581	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	541	GLU	-1	-0.912	-0.961	24.706	0.114	0.114	0.000	0.000	0.000	0.000
308	A	542	ASP	-1	-0.889	-0.901	21.390	0.184	0.184	0.000	0.000	0.000	0.000
309	A	543	ILE	0	-0.037	-0.026	19.317	0.024	0.024	0.000	0.000	0.000	0.000
310	A	544	ALA	0	-0.031	-0.021	20.270	0.025	0.025	0.000	0.000	0.000	0.000
311	A	545	SER	0	-0.022	-0.009	20.579	0.015	0.015	0.000	0.000	0.000	0.000
312	A	546	SER	0	0.033	0.024	20.646	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	547	SER	0	0.012	-0.006	22.269	0.024	0.024	0.000	0.000	0.000	0.000
314	A	548	ASP	-1	-0.776	-0.895	22.010	0.362	0.362	0.000	0.000	0.000	0.000
315	A	549	VAL	0	-0.026	-0.031	23.378	0.009	0.009	0.000	0.000	0.000	0.000
316	A	550	ASP	-1	-0.868	-0.916	22.508	0.259	0.259	0.000	0.000	0.000	0.000
317	A	551	GLY	0	-0.009	0.006	20.572	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	552	MET	0	-0.046	-0.013	18.469	0.046	0.046	0.000	0.000	0.000	0.000
319	A	554	TRP	0	-0.007	-0.003	8.859	0.070	0.070	0.000	0.000	0.000	0.000
320	A	555	ASN	0	0.068	0.014	14.059	0.036	0.036	0.000	0.000	0.000	0.000
321	A	556	GLY	0	-0.007	0.000	12.701	-0.068	-0.068	0.000	0.000	0.000	0.000
322	A	557	HIS	0	-0.040	-0.006	11.032	0.227	0.227	0.000	0.000	0.000	0.000
323	A	558	THR	0	0.010	-0.025	9.925	0.414	0.414	0.000	0.000	0.000	0.000
324	A	559	ILE	0	-0.044	0.012	11.843	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	560	ASP	-1	-0.849	-0.921	14.287	0.449	0.449	0.000	0.000	0.000	0.000
326	A	561	ARG	1	0.844	0.903	17.371	-0.284	-0.284	0.000	0.000	0.000	0.000
327	A	562	TYR	0	-0.083	-0.072	18.304	0.015	0.015	0.000	0.000	0.000	0.000
328	A	563	MET	0	-0.064	-0.028	20.213	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	564	HIS	0	0.010	0.014	20.275	-0.044	-0.044	0.000	0.000	0.000	0.000
330	A	565	SER	0	0.003	0.012	24.085	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	566	ILE	0	-0.043	-0.037	26.418	0.008	0.008	0.000	0.000	0.000	0.000
332	A	567	THR	0	-0.021	-0.010	26.892	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	568	THR	0	-0.051	-0.039	29.345	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	569	GLU	-1	-0.828	-0.905	32.997	0.125	0.125	0.000	0.000	0.000	0.000
335	A	570	HIS	0	-0.044	-0.022	35.097	0.001	0.001	0.000	0.000	0.000	0.000
336	A	571	GLY	0	0.023	0.020	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	572	SER	0	-0.044	-0.038	27.992	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	573	ASN	0	-0.031	-0.028	23.383	0.029	0.029	0.000	0.000	0.000	0.000
339	A	574	PRO	0	0.052	0.041	22.141	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	575	GLU	-1	-0.832	-0.902	17.603	0.591	0.591	0.000	0.000	0.000	0.000
341	A	576	PHE	0	-0.062	-0.012	18.968	0.012	0.012	0.000	0.000	0.000	0.000
342	A	589	MET	0	0.007	-0.004	34.469	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	590	ALA	0	0.085	0.042	37.046	0.001	0.001	0.000	0.000	0.000	0.000
344	A	591	SER	0	0.016	0.001	39.675	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	592	GLN	0	0.019	0.023	37.659	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	593	LEU	0	0.054	0.039	39.252	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	594	SER	0	-0.038	-0.020	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	595	HIS	0	0.014	-0.019	44.007	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	596	LEU	0	-0.023	0.009	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	597	LYS	1	0.884	0.911	43.151	-0.068	-0.068	0.000	0.000	0.000	0.000
351	A	598	ASN	0	-0.023	-0.010	46.965	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	599	ALA	0	0.066	0.041	48.365	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	600	ILE	0	-0.012	-0.009	45.701	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	601	VAL	0	-0.022	-0.002	50.281	0.000	0.000	0.000	0.000	0.000	0.000
355	A	602	HIS	0	0.047	0.021	52.973	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	603	LEU	0	-0.015	-0.010	50.538	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	604	ARG	1	0.953	0.974	49.273	-0.056	-0.056	0.000	0.000	0.000	0.000
358	A	605	ASN	0	-0.025	-0.010	55.771	0.000	0.000	0.000	0.000	0.000	0.000
359	A	606	ALA	0	0.024	0.025	57.534	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	607	TYR	0	-0.030	-0.018	53.903	0.000	0.000	0.000	0.000	0.000	0.000
361	A	608	ASN	0	-0.023	-0.016	58.782	0.000	0.000	0.000	0.000	0.000	0.000
362	A	609	GLY	0	-0.040	-0.013	61.610	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	610	GLN	0	-0.024	-0.018	61.077	0.000	0.000	0.000	0.000	0.000	0.000
364	A	611	ASP	-1	-0.788	-0.882	62.707	0.028	0.028	0.000	0.000	0.000	0.000
365	A	612	VAL	0	-0.007	-0.003	57.570	0.001	0.001	0.000	0.000	0.000	0.000
366	A	613	GLU	-1	-0.930	-0.947	59.144	0.027	0.027	0.000	0.000	0.000	0.000
367	A	614	TRP	0	-0.012	-0.015	50.833	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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