FMO DATABASE

FMODB ID: 72G7K

Calculation Name: 3OTC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OTC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NWX6

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3524094.718586
FMO2-HF: Nuclear repulsion	3414529.257394
FMO2-HF: Total energy	-109565.461192
FMO2-MP2: Total energy	-109882.940685

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-42.105	-39.534	19.543	-12.817	-9.297	-0.062

Interaction energy analysis for fragmet #1(A:4:SER)

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 : -0.036

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	6	PHE	0	0.047	0.007	3.206	-4.164	-0.150	0.047	-2.180	-1.881	0.004
4	A	7	GLU	-1	-0.806	-0.869	1.675	-38.406	-40.152	19.479	-10.536	-7.197	-0.067
5	A	8	TYR	0	0.000	0.022	3.974	-1.347	-1.044	0.017	-0.101	-0.219	0.001
6	A	9	VAL	0	-0.012	-0.012	7.136	-0.333	-0.333	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.901	0.940	5.348	2.479	2.479	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.933	-0.955	9.044	0.083	0.083	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.075	-0.034	11.426	0.065	0.065	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.975	-0.987	10.624	-0.821	-0.821	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.006	0.005	14.514	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.808	-0.897	18.131	-0.307	-0.307	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.736	-0.840	20.281	-0.226	-0.226	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.062	-0.050	22.611	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.054	-0.008	24.816	0.025	0.025	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.035	0.020	28.489	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.053	0.024	30.634	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	HIS	0	0.016	0.004	31.951	0.006	0.006	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.022	0.025	34.130	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	TRP	0	0.011	0.002	34.384	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.006	0.005	30.108	0.005	0.005	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.007	-0.006	33.549	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.013	0.016	30.674	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.777	0.863	33.424	0.097	0.097	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.023	0.002	31.903	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.768	-0.858	35.478	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.060	0.013	36.705	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.936	0.969	33.020	0.108	0.108	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.057	-0.043	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.014	0.016	38.193	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.010	0.012	42.288	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.926	0.954	40.489	0.077	0.077	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.013	-0.005	40.187	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.038	0.016	43.704	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.907	-0.942	46.983	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.877	0.931	45.264	0.063	0.063	0.000	0.000	0.000	0.000
37	A	40	HIS	0	0.013	0.029	42.228	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.059	-0.031	47.631	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.019	-0.016	44.649	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.013	0.007	50.745	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.923	0.967	49.757	0.061	0.061	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.016	0.013	55.416	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.058	-0.033	52.418	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.716	-0.836	50.013	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.022	0.001	50.106	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.852	0.925	48.720	0.071	0.071	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.022	0.018	45.795	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.002	0.000	45.080	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.009	0.001	45.703	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.008	0.030	41.031	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.017	0.010	40.027	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.003	-0.012	40.857	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.890	0.971	41.065	0.120	0.120	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.064	-0.018	37.208	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.007	0.000	37.070	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.026	-0.038	37.959	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.002	-0.002	34.789	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.032	-0.021	32.670	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.071	-0.040	33.744	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.841	-0.898	36.000	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.918	-0.947	31.244	-0.234	-0.234	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.070	-0.023	28.300	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.856	-0.920	28.359	-0.257	-0.257	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.811	-0.917	31.845	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.008	0.017	32.848	0.010	0.010	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.029	-0.018	35.613	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.023	-0.011	39.290	0.006	0.006	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.016	0.010	38.871	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.055	-0.063	40.615	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.060	0.034	41.774	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.036	-0.035	43.453	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.022	0.015	44.643	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.860	-0.934	42.033	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.822	-0.893	40.024	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.012	-0.012	38.289	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.018	0.008	37.455	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.006	-0.003	34.866	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.001	0.002	35.829	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.039	0.024	30.563	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.846	0.920	34.400	0.160	0.160	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.845	0.905	34.070	0.088	0.088	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.859	0.921	34.225	0.117	0.117	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.037	-0.016	29.787	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.009	-0.037	26.113	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.026	-0.006	25.902	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.079	0.023	21.044	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.950	0.967	20.729	0.326	0.326	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.755	0.850	23.633	0.173	0.173	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.842	0.936	17.523	0.328	0.328	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.050	0.010	23.517	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.010	-0.038	21.449	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.872	0.968	19.259	0.436	0.436	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.007	0.013	23.361	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.007	0.001	25.897	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.022	-0.033	22.406	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	HIS	0	-0.007	0.029	23.010	0.010	0.010	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.027	0.017	26.669	0.009	0.009	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.023	0.005	28.461	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.048	-0.040	26.488	0.005	0.005	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.032	0.032	28.581	0.014	0.014	0.000	0.000	0.000	0.000
101	A	104	PHE	0	0.031	0.019	30.825	0.011	0.011	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.002	-0.011	31.292	0.010	0.010	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.036	-0.031	30.207	0.005	0.005	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.023	-0.023	32.825	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	TYR	0	0.041	-0.004	35.970	0.010	0.010	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.040	-0.026	34.924	0.009	0.009	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.048	-0.012	35.940	0.005	0.005	0.000	0.000	0.000	0.000
108	A	111	TYR	0	0.006	-0.012	37.806	0.006	0.006	0.000	0.000	0.000	0.000
109	A	112	TRP	0	-0.017	-0.008	40.801	0.006	0.006	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.900	0.914	42.661	0.102	0.102	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.855	-0.915	43.828	-0.115	-0.115	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.020	-0.012	44.373	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	PHE	0	-0.056	-0.034	45.429	0.006	0.006	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.917	-0.941	47.784	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.893	-0.948	49.720	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.057	-0.016	47.338	0.004	0.004	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.030	0.016	45.661	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.008	0.016	38.666	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.006	-0.018	42.040	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.012	-0.012	37.973	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.037	0.026	34.236	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.001	0.008	36.106	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.005	-0.008	33.608	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.011	-0.017	32.863	0.008	0.008	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.883	-0.907	32.141	-0.114	-0.114	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.053	0.012	30.930	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.832	0.903	30.532	0.097	0.097	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.028	-0.002	29.178	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.026	0.003	31.845	0.009	0.009	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.011	-0.002	31.337	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.004	0.003	34.704	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.039	0.011	38.143	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.029	-0.023	39.069	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.122	0.051	42.424	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.010	0.007	44.230	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.043	0.022	42.171	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.007	0.008	39.740	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.880	0.933	42.693	0.062	0.062	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.829	-0.888	45.686	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.012	-0.018	39.479	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.020	-0.002	41.543	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.011	-0.018	44.869	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.023	0.019	42.020	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.726	0.833	41.768	0.077	0.077	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.040	0.008	45.996	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.021	-0.017	49.196	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.825	-0.899	46.377	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	151	CYS	0	0.011	0.027	48.637	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.018	0.025	50.040	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.023	-0.013	52.565	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.033	-0.024	49.360	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.062	0.043	52.692	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.045	0.000	54.471	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.002	0.000	55.294	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.008	-0.027	52.463	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.010	-0.027	56.386	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.023	0.016	59.179	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.014	-0.009	56.231	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	TRP	0	0.010	-0.027	53.872	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.032	0.050	59.753	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.003	-0.013	63.275	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.046	-0.012	58.810	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.108	-0.061	59.333	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.028	-0.013	63.503	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.001	0.001	66.819	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.007	0.018	66.432	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.059	-0.019	65.023	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.024	-0.026	62.157	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	PRO	0	0.050	0.003	57.587	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.026	0.018	59.743	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.038	0.041	60.860	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.033	0.024	61.024	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.006	0.002	57.236	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.012	-0.013	60.552	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.807	0.894	63.660	0.030	0.030	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.021	0.014	60.890	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.025	0.006	60.141	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.007	0.005	61.409	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.058	-0.027	62.897	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.008	-0.020	62.011	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.018	-0.023	60.338	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.015	0.004	62.107	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.764	-0.886	65.590	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.881	0.952	59.167	0.037	0.037	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.001	-0.004	64.207	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.888	-0.918	65.397	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.033	0.016	66.209	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.038	-0.012	62.126	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.031	-0.003	66.768	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.047	-0.056	69.995	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.875	-0.934	69.397	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.032	-0.029	66.666	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ASN	0	-0.053	-0.007	69.669	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.001	0.002	64.175	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ASN	0	0.041	0.019	66.655	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	TYR	0	0.077	0.025	57.075	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.074	-0.059	61.850	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.037	-0.026	63.155	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.825	-0.902	59.029	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.011	0.019	55.971	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	PRO	0	0.001	-0.011	55.470	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.029	-0.014	50.062	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	TYR	0	0.005	-0.005	51.406	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.812	0.917	53.138	0.053	0.053	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.831	0.922	52.454	0.062	0.062	0.000	0.000	0.000	0.000
206	A	209	GLY	0	0.093	0.079	48.481	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.037	-0.019	45.999	0.004	0.004	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.004	0.001	45.346	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.029	-0.003	41.400	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.038	0.012	43.079	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	214	TRP	0	-0.039	-0.016	37.273	0.004	0.004	0.000	0.000	0.000	0.000
212	A	215	GLN	0	0.013	0.007	43.752	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.908	0.953	44.682	0.105	0.105	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.077	0.047	47.565	0.005	0.005	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.919	-0.980	48.560	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.757	-0.838	48.528	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.012	0.008	51.886	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.021	0.000	49.993	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.007	-0.010	55.551	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.907	0.951	50.099	0.096	0.096	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.825	-0.891	56.893	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.000	0.014	57.443	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.919	0.941	54.976	0.083	0.083	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.004	0.014	57.165	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.008	0.016	59.902	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.032	-0.004	62.601	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.891	-0.945	65.327	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.039	-0.030	68.352	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.924	-0.948	63.597	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.026	-0.004	63.300	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.943	0.967	63.790	0.056	0.056	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.859	0.896	60.870	0.067	0.067	0.000	0.000	0.000	0.000
233	A	236	MET	0	0.021	0.020	57.753	0.002	0.002	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.006	0.004	58.517	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.023	-0.019	53.378	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	THR	0	0.059	0.034	52.845	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.856	0.928	43.702	0.120	0.120	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.039	-0.032	47.039	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.812	0.874	43.441	0.113	0.113	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.006	-0.012	41.871	0.007	0.007	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.816	0.887	41.341	0.131	0.131	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.034	0.040	40.041	0.006	0.006	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.014	0.003	42.929	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.015	-0.013	46.444	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.014	0.003	47.811	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	HIS	0	-0.016	-0.009	49.475	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	CYS	0	-0.019	-0.001	52.094	0.003	0.003	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.802	-0.905	52.419	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.003	-0.002	46.823	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.008	0.003	50.194	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.000	0.008	52.298	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.842	-0.933	53.454	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.019	0.000	54.371	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	PHE	0	0.074	0.025	47.497	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	TRP	0	0.004	-0.023	45.148	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.822	0.905	51.136	0.057	0.057	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.871	-0.909	53.308	-0.071	-0.071	0.000	0.000	0.000	0.000
258	A	261	HIS	1	0.746	0.849	48.255	0.079	0.079	0.000	0.000	0.000	0.000
259	A	262	PRO	0	0.060	0.044	48.237	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.814	-0.908	45.671	-0.091	-0.091	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.050	-0.021	42.709	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.070	-0.040	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.904	-0.954	43.519	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.911	-0.932	38.983	-0.128	-0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)