FMO DATABASE

FMODB ID: GNKQ1

Calculation Name: 4O8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O8V

Chain ID: A

ChEMBL ID:

UniProt ID: Q88ND3

Base Structure: X-ray

Registration Date: 2023-06-20

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3855642.195471
FMO2-HF: Nuclear repulsion	3747725.531095
FMO2-HF: Total energy	-107916.664377
FMO2-MP2: Total energy	-108235.170471

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:79:PRO)

Summations of interaction energy for fragment #1(A:79:PRO)

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.
-10.864	-4.755	1.004	-3.146	-3.967	-0.008

Interaction energy analysis for fragmet #1(A:79:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / 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	81	VAL	0	-0.029	-0.009	3.804	-1.187	1.273	-0.033	-1.290	-1.138	0.001
4	A	82	VAL	0	-0.003	0.012	7.240	0.170	0.170	0.000	0.000	0.000	0.000
5	A	83	LEU	0	-0.021	-0.015	10.170	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	84	GLY	0	0.018	0.004	13.696	0.077	0.077	0.000	0.000	0.000	0.000
7	A	85	ARG	1	0.821	0.893	16.316	0.018	0.018	0.000	0.000	0.000	0.000
8	A	86	ASP	-1	-0.893	-0.950	19.641	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	87	GLN	0	-0.008	-0.015	18.621	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	88	TRP	0	0.053	0.031	16.441	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	89	LEU	0	-0.075	-0.018	11.562	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	90	PHE	0	0.015	-0.001	10.667	0.036	0.036	0.000	0.000	0.000	0.000
13	A	91	SER	0	0.099	0.049	5.863	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	92	ASP	-1	-0.759	-0.893	3.350	2.055	3.315	0.072	-0.717	-0.614	-0.005
15	A	93	GLU	-1	-0.890	-0.945	3.600	0.732	1.582	0.017	-0.333	-0.534	-0.002
16	A	94	GLU	-1	-0.861	-0.938	5.943	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	95	PHE	0	-0.032	-0.021	8.307	-0.146	-0.146	0.000	0.000	0.000	0.000
18	A	96	LYS	1	0.897	0.960	2.722	-10.590	-9.883	0.199	-0.323	-0.583	0.001
19	A	97	PRO	0	0.032	0.025	8.836	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	98	THR	0	0.018	0.008	9.887	0.453	0.453	0.000	0.000	0.000	0.000
21	A	99	ALA	0	-0.004	-0.013	11.469	-0.212	-0.212	0.000	0.000	0.000	0.000
22	A	100	GLY	0	-0.004	-0.004	13.746	0.014	0.014	0.000	0.000	0.000	0.000
23	A	101	ALA	0	0.021	0.004	13.983	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	102	GLU	-1	-0.894	-0.934	15.498	0.332	0.332	0.000	0.000	0.000	0.000
25	A	103	GLN	0	0.049	0.002	18.790	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	104	LEU	0	-0.020	-0.007	12.138	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	105	MET	0	0.018	0.025	16.234	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	106	GLN	0	0.000	0.008	17.656	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	107	GLU	-1	-0.846	-0.900	17.826	0.230	0.230	0.000	0.000	0.000	0.000
30	A	108	ASN	0	-0.013	-0.041	13.556	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	109	LEU	0	-0.001	0.005	17.988	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	110	ALA	0	-0.054	-0.016	21.162	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	111	LEU	0	0.013	0.002	18.191	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	112	ILE	0	-0.017	-0.005	18.486	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	113	ARG	1	0.922	0.964	22.050	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	114	GLY	0	0.063	0.040	24.924	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	115	VAL	0	-0.030	-0.016	21.794	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	116	ARG	1	0.825	0.901	25.145	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	117	ASP	-1	-0.755	-0.826	27.516	0.087	0.087	0.000	0.000	0.000	0.000
40	A	118	THR	0	-0.007	-0.006	27.704	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	119	LEU	0	-0.013	-0.009	25.869	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	120	GLN	0	0.042	0.046	29.955	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	121	GLN	0	-0.057	-0.034	32.887	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	122	HIS	0	-0.063	-0.023	32.440	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	123	GLY	0	-0.012	-0.001	34.579	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	124	SER	0	-0.037	-0.026	30.763	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	125	GLN	0	-0.024	-0.026	31.826	0.011	0.011	0.000	0.000	0.000	0.000
48	A	126	LEU	0	-0.029	-0.005	24.241	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	127	VAL	0	-0.010	-0.006	26.342	0.003	0.003	0.000	0.000	0.000	0.000
50	A	128	LEU	0	-0.040	-0.015	20.284	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	129	ALA	0	0.022	-0.010	21.281	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	130	ILE	0	-0.001	0.003	18.408	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	131	VAL	0	-0.013	-0.006	15.780	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	132	PRO	0	0.006	0.011	16.335	0.035	0.035	0.000	0.000	0.000	0.000
55	A	133	ALA	0	0.014	-0.004	13.349	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	134	LYS	1	0.798	0.900	13.305	0.231	0.231	0.000	0.000	0.000	0.000
57	A	135	ALA	0	-0.046	-0.040	12.913	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	136	ARG	1	0.727	0.838	14.860	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	137	VAL	0	0.028	0.015	17.761	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	138	TYR	0	0.012	0.011	17.892	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	139	THR	0	0.043	0.023	18.719	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	140	GLU	-1	-0.799	-0.881	19.737	0.000	0.000	0.000	0.000	0.000	0.000
63	A	141	TYR	0	-0.038	-0.019	18.768	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	142	LEU	0	0.020	0.032	15.318	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	143	GLY	0	0.032	0.018	16.520	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	144	LYS	1	0.929	0.954	17.605	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	145	GLU	-1	-0.929	-0.968	11.767	0.214	0.214	0.000	0.000	0.000	0.000
68	A	146	ARG	1	0.893	0.948	15.358	-0.141	-0.141	0.000	0.000	0.000	0.000
69	A	147	PRO	0	0.002	0.007	12.744	0.048	0.048	0.000	0.000	0.000	0.000
70	A	148	ALA	0	0.009	0.008	12.881	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	149	SER	0	0.059	0.018	14.728	0.014	0.014	0.000	0.000	0.000	0.000
72	A	150	LEU	0	-0.043	-0.009	12.309	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	151	HIS	0	-0.002	-0.021	10.326	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	152	ASP	-1	-0.895	-0.924	15.313	0.241	0.241	0.000	0.000	0.000	0.000
75	A	153	ASP	-1	-0.840	-0.923	18.853	0.160	0.160	0.000	0.000	0.000	0.000
76	A	154	LEU	0	-0.010	0.009	13.957	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	155	TYR	0	-0.032	-0.044	18.179	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	156	ASN	0	-0.039	-0.036	19.544	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	157	GLN	0	0.012	0.003	20.884	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	158	PHE	0	-0.006	0.006	17.055	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	159	HIS	0	-0.004	-0.006	21.112	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	160	ALA	0	-0.037	-0.009	24.233	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	161	GLN	0	0.033	0.001	23.029	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	162	ALA	0	-0.005	0.003	23.761	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	163	ARG	1	0.959	0.973	25.451	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	164	GLN	0	-0.016	0.007	28.085	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	165	ALA	0	-0.029	-0.004	26.720	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	166	ASN	0	-0.033	-0.025	28.673	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	167	VAL	0	0.009	0.009	24.755	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	168	PHE	0	0.012	0.005	28.099	0.003	0.003	0.000	0.000	0.000	0.000
91	A	169	ALA	0	0.031	0.008	24.344	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	170	PRO	0	-0.021	-0.003	26.177	0.003	0.003	0.000	0.000	0.000	0.000
93	A	171	ASP	-1	-0.798	-0.882	25.340	0.084	0.084	0.000	0.000	0.000	0.000
94	A	172	LEU	0	0.026	0.008	21.161	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	173	HCS	0	-0.030	-0.008	21.824	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	174	ALA	0	0.040	0.025	23.570	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	175	PRO	0	-0.002	0.005	26.290	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	176	MET	0	-0.026	-0.024	19.480	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.911	-0.971	23.806	0.041	0.041	0.000	0.000	0.000	0.000
100	A	178	GLN	0	-0.050	-0.011	25.641	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	179	ALA	0	-0.037	-0.027	26.286	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	180	LYS	1	0.834	0.898	22.964	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	181	ALA	0	-0.026	-0.005	26.559	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	182	ARG	1	0.907	0.955	29.133	0.031	0.031	0.000	0.000	0.000	0.000
105	A	183	GLY	0	0.020	0.013	27.226	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	184	GLN	0	-0.083	-0.037	20.348	0.009	0.009	0.000	0.000	0.000	0.000
107	A	185	VAL	0	0.030	0.028	20.943	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	186	PHE	0	0.019	-0.001	14.976	0.001	0.001	0.000	0.000	0.000	0.000
109	A	187	LEU	0	-0.007	0.009	15.869	0.008	0.008	0.000	0.000	0.000	0.000
110	A	188	ARG	1	0.856	0.932	16.308	0.235	0.235	0.000	0.000	0.000	0.000
111	A	189	THR	0	-0.087	-0.078	14.440	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	190	ASP	-1	-0.720	-0.852	11.888	-0.545	-0.545	0.000	0.000	0.000	0.000
113	A	191	THR	0	-0.038	-0.036	7.650	0.126	0.126	0.000	0.000	0.000	0.000
114	A	192	HIS	1	0.765	0.873	10.927	0.445	0.445	0.000	0.000	0.000	0.000
115	A	193	TRP	0	0.003	0.007	14.032	0.007	0.007	0.000	0.000	0.000	0.000
116	A	194	THR	0	-0.012	-0.023	17.627	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	195	PRO	0	0.032	0.006	20.343	0.015	0.015	0.000	0.000	0.000	0.000
118	A	196	MET	0	-0.072	-0.011	22.981	0.015	0.015	0.000	0.000	0.000	0.000
119	A	197	GLY	0	0.067	0.023	21.765	0.012	0.012	0.000	0.000	0.000	0.000
120	A	198	ALA	0	0.005	0.001	20.676	0.016	0.016	0.000	0.000	0.000	0.000
121	A	199	GLU	-1	-0.905	-0.939	22.248	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	200	VAL	0	-0.006	0.006	25.204	0.008	0.008	0.000	0.000	0.000	0.000
123	A	201	ALA	0	0.010	0.011	22.472	0.010	0.010	0.000	0.000	0.000	0.000
124	A	202	ALA	0	0.017	-0.004	24.528	0.009	0.009	0.000	0.000	0.000	0.000
125	A	203	GLN	0	-0.008	-0.013	26.470	0.006	0.006	0.000	0.000	0.000	0.000
126	A	204	ALA	0	0.010	0.017	26.972	0.004	0.004	0.000	0.000	0.000	0.000
127	A	205	LEU	0	-0.033	-0.025	23.594	0.007	0.007	0.000	0.000	0.000	0.000
128	A	206	ALA	0	0.023	0.007	28.244	0.004	0.004	0.000	0.000	0.000	0.000
129	A	207	GLU	-1	-0.902	-0.945	31.395	0.022	0.022	0.000	0.000	0.000	0.000
130	A	208	ALA	0	-0.045	-0.027	30.526	0.003	0.003	0.000	0.000	0.000	0.000
131	A	209	VAL	0	0.018	0.002	30.546	0.003	0.003	0.000	0.000	0.000	0.000
132	A	210	SER	0	-0.031	-0.011	33.195	0.001	0.001	0.000	0.000	0.000	0.000
133	A	211	ARG	1	0.878	0.939	32.401	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	212	GLN	0	-0.055	-0.027	34.046	0.002	0.002	0.000	0.000	0.000	0.000
135	A	213	SER	0	-0.046	-0.009	37.016	0.000	0.000	0.000	0.000	0.000	0.000
136	A	214	LEU	0	-0.036	-0.020	32.338	0.000	0.000	0.000	0.000	0.000	0.000
137	A	215	LEU	0	-0.003	0.004	33.422	0.000	0.000	0.000	0.000	0.000	0.000
138	A	216	ASN	0	-0.043	-0.007	37.032	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	217	GLY	0	0.039	0.009	39.431	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	218	ASP	-1	-0.952	-0.972	41.545	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	219	PRO	0	-0.041	-0.024	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	220	GLN	0	0.013	0.012	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	221	ALA	0	-0.052	-0.029	37.452	0.000	0.000	0.000	0.000	0.000	0.000
144	A	222	PHE	0	0.039	0.002	33.550	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	223	ILE	0	0.001	0.003	35.517	0.002	0.002	0.000	0.000	0.000	0.000
146	A	224	THR	0	-0.009	0.005	29.702	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	225	GLU	-1	-0.897	-0.940	32.251	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	226	ALA	0	-0.026	-0.028	30.540	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	227	GLY	0	0.001	0.001	30.099	0.003	0.003	0.000	0.000	0.000	0.000
150	A	228	ASN	0	-0.006	-0.013	30.364	0.006	0.006	0.000	0.000	0.000	0.000
151	A	229	THR	0	0.000	-0.009	26.274	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	230	ALA	0	-0.030	-0.007	25.541	0.006	0.006	0.000	0.000	0.000	0.000
153	A	231	PRO	0	0.032	0.013	23.140	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	232	TYR	0	-0.020	-0.005	14.466	0.007	0.007	0.000	0.000	0.000	0.000
155	A	233	LYS	1	0.901	0.961	13.804	0.617	0.617	0.000	0.000	0.000	0.000
156	A	234	GLY	0	0.036	0.027	13.970	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	235	ASP	-1	-0.789	-0.905	9.112	-0.747	-0.747	0.000	0.000	0.000	0.000
158	A	236	LEU	0	0.015	0.001	7.017	-0.224	-0.224	0.000	0.000	0.000	0.000
159	A	237	THR	0	-0.049	-0.028	9.227	-0.149	-0.149	0.000	0.000	0.000	0.000
160	A	238	ASN	0	-0.045	-0.033	8.750	0.114	0.114	0.000	0.000	0.000	0.000
161	A	239	PHE	0	0.015	0.023	2.388	-0.950	-0.118	0.749	-0.483	-1.098	-0.003
162	A	240	LEU	0	-0.031	-0.003	7.128	0.009	0.009	0.000	0.000	0.000	0.000
163	A	241	PRO	0	-0.020	0.013	9.788	0.047	0.047	0.000	0.000	0.000	0.000
164	A	242	DLE	1	0.360	0.748	12.315	0.803	0.803	0.000	0.000	0.000	0.000
165	A	243	ASP	-2	-0.449	-1.288	14.761	-1.007	-1.007	0.000	0.000	0.000	0.000
166	A	244	PRO	0	-0.761	-0.383	16.743	0.011	0.011	0.000	0.000	0.000	0.000
167	A	245	LEU	0	-0.034	-0.032	18.653	0.033	0.033	0.000	0.000	0.000	0.000
168	A	246	PHE	0	-0.048	-0.033	18.173	0.040	0.040	0.000	0.000	0.000	0.000
169	A	247	SER	0	0.014	-0.001	18.516	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	248	ASN	0	-0.028	-0.019	19.583	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	249	LEU	0	-0.019	-0.016	18.864	0.024	0.024	0.000	0.000	0.000	0.000
172	A	250	LEU	0	-0.066	-0.009	14.920	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	251	PRO	0	-0.015	-0.001	15.557	0.043	0.043	0.000	0.000	0.000	0.000
174	A	252	ALA	0	0.033	0.012	18.599	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	253	PRO	0	0.031	0.010	18.872	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	254	ASP	-1	-0.743	-0.839	17.510	-0.239	-0.239	0.000	0.000	0.000	0.000
177	A	255	ASN	0	-0.006	-0.009	20.410	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	256	LEU	0	0.006	0.001	19.985	0.004	0.004	0.000	0.000	0.000	0.000
179	A	257	GLN	0	0.001	0.002	23.068	0.006	0.006	0.000	0.000	0.000	0.000
180	A	258	LYS	1	0.971	0.989	25.059	0.128	0.128	0.000	0.000	0.000	0.000
181	A	259	ARG	1	0.891	0.929	25.956	0.086	0.086	0.000	0.000	0.000	0.000
182	A	260	THR	0	-0.015	0.003	26.677	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	261	THR	0	0.016	-0.003	29.203	0.002	0.002	0.000	0.000	0.000	0.000
184	A	262	ARG	1	0.873	0.952	31.023	0.050	0.050	0.000	0.000	0.000	0.000
185	A	263	PRO	0	0.054	0.030	34.036	0.003	0.003	0.000	0.000	0.000	0.000
186	A	264	VAL	0	-0.068	-0.042	36.634	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	265	ASP	-1	-0.958	-0.964	40.060	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	279	GLN	0	-0.047	-0.039	34.160	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	280	ILE	0	0.008	0.011	31.135	0.000	0.000	0.000	0.000	0.000	0.000
190	A	281	PRO	0	0.011	0.015	33.448	0.003	0.003	0.000	0.000	0.000	0.000
191	A	282	VAL	0	0.045	0.015	28.286	0.006	0.006	0.000	0.000	0.000	0.000
192	A	283	ALA	0	0.005	0.012	26.485	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	284	LEU	0	-0.013	-0.001	21.312	0.008	0.008	0.000	0.000	0.000	0.000
194	A	285	VAL	0	0.011	0.006	19.411	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	286	GLY	0	0.048	0.014	17.181	0.015	0.015	0.000	0.000	0.000	0.000
196	A	287	THR	0	-0.032	-0.041	11.940	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	288	SER	0	0.092	0.053	10.477	0.017	0.017	0.000	0.000	0.000	0.000
198	A	289	TYR	0	-0.061	-0.041	11.519	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	290	SER	0	0.022	-0.027	15.407	0.004	0.004	0.000	0.000	0.000	0.000
200	A	291	ALA	0	-0.027	0.000	15.938	0.000	0.000	0.000	0.000	0.000	0.000
201	A	292	ASN	0	0.012	0.013	14.659	0.015	0.015	0.000	0.000	0.000	0.000
202	A	293	PRO	0	0.022	-0.005	17.636	0.015	0.015	0.000	0.000	0.000	0.000
203	A	294	HIS	0	-0.012	0.003	17.748	0.033	0.033	0.000	0.000	0.000	0.000
204	A	295	TRP	0	-0.016	-0.014	14.772	0.013	0.013	0.000	0.000	0.000	0.000
205	A	296	ASN	0	-0.041	-0.025	20.419	0.016	0.016	0.000	0.000	0.000	0.000
206	A	297	PHE	0	0.049	0.018	20.630	0.013	0.013	0.000	0.000	0.000	0.000
207	A	298	LEU	0	0.015	0.011	22.765	0.010	0.010	0.000	0.000	0.000	0.000
208	A	299	GLY	0	0.049	0.029	24.794	0.008	0.008	0.000	0.000	0.000	0.000
209	A	300	ALA	0	-0.015	-0.008	25.657	0.007	0.007	0.000	0.000	0.000	0.000
210	A	301	LEU	0	-0.004	-0.009	24.154	0.009	0.009	0.000	0.000	0.000	0.000
211	A	302	GLN	0	-0.005	0.014	27.985	0.001	0.001	0.000	0.000	0.000	0.000
212	A	303	GLN	0	0.021	0.009	30.722	0.001	0.001	0.000	0.000	0.000	0.000
213	A	304	ALA	0	-0.071	-0.031	30.341	0.004	0.004	0.000	0.000	0.000	0.000
214	A	305	LEU	0	-0.021	-0.027	29.289	0.005	0.005	0.000	0.000	0.000	0.000
215	A	306	ARG	1	0.899	0.971	33.176	0.017	0.017	0.000	0.000	0.000	0.000
216	A	307	SER	0	0.041	0.013	33.315	0.004	0.004	0.000	0.000	0.000	0.000
217	A	308	ASP	-1	-0.832	-0.908	32.169	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	309	VAL	0	-0.060	-0.041	26.875	0.005	0.005	0.000	0.000	0.000	0.000
219	A	310	ALA	0	0.023	0.028	27.957	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	311	ASN	0	-0.018	-0.036	21.004	0.015	0.015	0.000	0.000	0.000	0.000
221	A	312	TYR	0	0.011	-0.004	22.401	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	313	ALA	0	-0.060	-0.012	17.494	0.008	0.008	0.000	0.000	0.000	0.000
223	A	314	GLU	-1	-0.863	-0.921	15.516	-0.084	-0.084	0.000	0.000	0.000	0.000
224	A	315	ASP	-1	-0.940	-0.985	11.176	-0.403	-0.403	0.000	0.000	0.000	0.000
225	A	316	GLY	0	0.023	0.009	8.900	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	317	HIS	1	0.871	0.936	8.933	0.139	0.139	0.000	0.000	0.000	0.000
227	A	318	GLY	0	0.058	0.041	10.258	0.081	0.081	0.000	0.000	0.000	0.000
228	A	319	PRO	0	0.023	0.005	10.917	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	320	LEU	0	0.022	0.019	13.962	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	321	LEU	0	0.027	0.009	12.553	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	322	PRO	0	0.010	0.018	14.543	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	323	MET	0	0.005	0.018	17.795	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	324	LEU	0	-0.020	-0.020	18.039	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	325	LYS	1	0.877	0.918	19.451	0.048	0.048	0.000	0.000	0.000	0.000
235	A	326	TYR	0	0.023	0.010	21.541	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	327	LEU	0	0.008	0.016	23.771	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	328	GLN	0	-0.046	-0.018	24.068	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	329	SER	0	-0.083	-0.048	25.806	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	330	ASP	-1	-0.860	-0.946	27.575	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	331	ALA	0	-0.069	-0.035	28.688	0.001	0.001	0.000	0.000	0.000	0.000
241	A	332	PHE	0	-0.015	-0.002	28.259	0.002	0.002	0.000	0.000	0.000	0.000
242	A	333	LYS	1	0.943	0.967	29.683	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	334	ASN	0	-0.032	-0.011	32.764	0.003	0.003	0.000	0.000	0.000	0.000
244	A	335	DAL	0	-0.007	-0.001	34.083	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	336	ALA	0	-0.006	0.027	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	337	PRO	0	-0.037	0.001	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	338	GLN	0	0.058	0.027	32.918	0.006	0.006	0.000	0.000	0.000	0.000
248	A	339	VAL	0	-0.016	0.000	29.158	0.006	0.006	0.000	0.000	0.000	0.000
249	A	340	VAL	0	0.017	0.009	24.886	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	341	VAL	0	0.011	0.005	23.086	0.009	0.009	0.000	0.000	0.000	0.000
251	A	342	TRP	0	0.003	-0.022	17.944	0.000	0.000	0.000	0.000	0.000	0.000
252	A	343	GLU	-1	-0.729	-0.815	15.221	0.000	0.000	0.000	0.000	0.000	0.000
253	A	344	PHE	0	-0.003	-0.020	14.655	0.001	0.001	0.000	0.000	0.000	0.000
254	A	345	PRO	0	-0.018	-0.003	12.242	0.022	0.022	0.000	0.000	0.000	0.000
255	A	346	GLU	-1	-0.679	-0.844	13.869	0.323	0.323	0.000	0.000	0.000	0.000
256	A	347	ARG	1	0.902	0.950	6.834	-0.125	-0.125	0.000	0.000	0.000	0.000
257	A	348	TYR	0	0.011	-0.019	7.927	0.136	0.136	0.000	0.000	0.000	0.000
258	A	349	LEU	0	-0.012	0.021	11.380	0.026	0.026	0.000	0.000	0.000	0.000
259	A	350	PRO	0	0.004	0.007	11.772	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	351	MET	0	-0.022	0.012	5.581	0.114	0.114	0.000	0.000	0.000	0.000
261	A	352	LYS	1	0.946	0.973	9.494	-0.752	-0.752	0.000	0.000	0.000	0.000
262	A	353	ASN	0	0.002	-0.001	9.719	0.008	0.008	0.000	0.000	0.000	0.000
263	A	354	ASP	-1	-0.875	-0.929	11.510	0.203	0.203	0.000	0.000	0.000	0.000
264	A	355	LEU	0	0.006	-0.015	13.079	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	356	SER	0	-0.048	-0.030	15.687	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	357	SER	0	0.009	0.006	17.765	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	358	PHE	0	-0.066	-0.031	17.223	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	359	ASP	-1	-0.821	-0.914	21.729	0.087	0.087	0.000	0.000	0.000	0.000
269	A	360	PRO	0	0.026	0.007	24.210	0.008	0.008	0.000	0.000	0.000	0.000
270	A	361	GLN	0	-0.009	-0.011	25.173	0.004	0.004	0.000	0.000	0.000	0.000
271	A	362	TRP	0	0.000	0.007	22.433	0.002	0.002	0.000	0.000	0.000	0.000
272	A	363	ILE	0	0.025	0.010	20.482	0.005	0.005	0.000	0.000	0.000	0.000
273	A	364	ALA	0	-0.029	-0.022	24.129	0.008	0.008	0.000	0.000	0.000	0.000
274	A	365	GLN	0	-0.027	-0.018	27.032	0.000	0.000	0.000	0.000	0.000	0.000
275	A	366	LEU	0	-0.018	0.004	22.873	0.000	0.000	0.000	0.000	0.000	0.000
276	A	367	LYS	1	0.811	0.886	22.303	-0.210	-0.210	0.000	0.000	0.000	0.000
277	A	368	ASN	0	-0.062	-0.035	26.036	0.011	0.011	0.000	0.000	0.000	0.000
278	A	369	SER	0	-0.018	-0.026	29.098	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	370	ARG	1	0.742	0.856	30.194	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:PRO)