FMO DATABASE

FMODB ID: 72Z9K

Calculation Name: 5H76-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H76

Chain ID: A

ChEMBL ID:

UniProt ID: P38507

Base Structure: X-ray

Registration Date: 2023-06-26

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1985746.366969
FMO2-HF: Nuclear repulsion	1911531.257081
FMO2-HF: Total energy	-74215.109888
FMO2-MP2: Total energy	-74434.724497

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:13:ASP)

Summations of interaction energy for fragment #1(A:13:ASP)

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.
38.408	36.057	29.788	-13.402	-14.035	0.148

Interaction energy analysis for fragmet #1(A:13:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.847 / q_NPA : -0.931

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	15	GLY	0	0.040	0.034	2.203	-16.085	-13.130	2.878	-2.761	-3.071	0.025
4	A	16	ARG	1	0.833	0.875	1.764	-114.000	-120.404	26.887	-10.130	-10.354	0.118
5	A	17	LYS	1	0.856	0.941	3.398	-51.989	-50.891	0.023	-0.511	-0.610	0.005
6	A	18	LEU	0	0.029	0.020	5.428	-7.838	-7.838	0.000	0.000	0.000	0.000
7	A	19	LEU	0	0.021	0.010	6.443	-4.260	-4.260	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.891	-0.934	6.525	43.723	43.723	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.004	0.003	9.383	-3.577	-3.577	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.004	-0.005	10.935	-2.528	-2.528	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.948	0.991	9.801	-29.927	-29.927	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.019	-0.009	13.593	-1.722	-1.722	0.000	0.000	0.000	0.000
13	A	25	GLY	0	0.059	0.041	15.300	-1.356	-1.356	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.105	-0.070	13.219	-0.775	-0.775	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.738	-0.868	14.673	17.925	17.925	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.831	-0.907	16.301	16.373	16.373	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.886	-0.933	11.768	26.084	26.084	0.000	0.000	0.000	0.000
18	A	30	VAL	0	0.018	0.020	11.842	2.129	2.129	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.759	0.840	12.900	-15.838	-15.838	0.000	0.000	0.000	0.000
20	A	32	ILE	0	-0.042	-0.024	10.618	-0.230	-0.230	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.006	-0.007	6.827	0.840	0.840	0.000	0.000	0.000	0.000
22	A	34	MET	0	-0.004	0.016	9.976	0.887	0.887	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.050	-0.017	12.689	-0.539	-0.539	0.000	0.000	0.000	0.000
24	A	36	ASN	0	-0.123	-0.067	7.849	0.286	0.286	0.000	0.000	0.000	0.000
25	A	37	GLY	0	-0.003	0.002	8.549	1.168	1.168	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.055	-0.026	7.237	1.678	1.678	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.867	-0.936	7.981	24.681	24.681	0.000	0.000	0.000	0.000
28	A	40	VAL	0	0.010	-0.004	8.982	2.786	2.786	0.000	0.000	0.000	0.000
29	A	41	ASN	0	-0.027	-0.013	11.504	-1.085	-1.085	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.010	-0.001	6.238	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.018	0.015	8.072	2.434	2.434	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.839	-0.882	8.516	31.941	31.941	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.057	-0.055	9.502	-0.671	-0.671	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.070	-0.042	12.136	-2.400	-2.400	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.029	0.012	13.411	-1.742	-1.742	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.037	-0.021	12.616	-1.191	-1.191	0.000	0.000	0.000	0.000
37	A	49	THR	0	0.041	-0.012	11.422	2.974	2.974	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.007	-0.027	9.188	-0.801	-0.801	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.040	0.022	11.869	-1.062	-1.062	0.000	0.000	0.000	0.000
40	A	52	HIS	0	0.036	0.048	15.094	0.153	0.153	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.031	-0.010	11.218	-0.819	-0.819	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.024	0.028	15.275	-0.915	-0.915	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.004	-0.008	17.047	-0.940	-0.940	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.063	-0.024	17.379	-0.476	-0.476	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.051	-0.048	17.320	-0.549	-0.549	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.012	0.012	20.011	-0.582	-0.582	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.040	-0.018	16.946	-1.064	-1.064	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.057	0.022	20.026	0.686	0.686	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.849	-0.928	20.939	14.333	14.333	0.000	0.000	0.000	0.000
50	A	62	ILE	0	-0.029	-0.012	15.063	0.549	0.549	0.000	0.000	0.000	0.000
51	A	63	VAL	0	-0.001	0.003	17.504	0.767	0.767	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.915	-0.953	19.466	12.727	12.727	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.089	-0.049	16.206	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.019	-0.020	12.809	0.463	0.463	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.031	0.018	16.592	0.087	0.087	0.000	0.000	0.000	0.000
56	A	68	LYS	1	0.850	0.933	19.845	-15.072	-15.072	0.000	0.000	0.000	0.000
57	A	69	HIS	0	-0.066	-0.050	15.948	-1.240	-1.240	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.011	0.006	16.904	0.557	0.557	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.030	-0.016	15.826	0.652	0.652	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.903	-0.958	16.647	14.937	14.937	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.030	-0.020	18.389	0.635	0.635	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.830	-0.913	21.060	12.663	12.663	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.024	0.004	16.867	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	76	SER	0	-0.023	-0.016	18.993	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.839	-0.922	17.354	17.211	17.211	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.051	-0.039	18.061	-0.875	-0.875	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.091	-0.040	19.633	-0.795	-0.795	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.018	0.003	21.855	-0.813	-0.813	0.000	0.000	0.000	0.000
69	A	81	TYR	0	-0.071	-0.044	21.268	-0.395	-0.395	0.000	0.000	0.000	0.000
70	A	82	THR	0	0.068	0.024	20.497	0.866	0.866	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.004	-0.021	18.178	-0.155	-0.155	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.033	0.026	20.669	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	85	HIS	0	0.014	0.033	23.904	0.065	0.065	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.020	-0.007	18.953	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.020	0.008	23.088	-0.278	-0.278	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.008	-0.006	24.693	-0.408	-0.408	0.000	0.000	0.000	0.000
77	A	89	TYR	0	-0.017	-0.011	25.492	-0.591	-0.591	0.000	0.000	0.000	0.000
78	A	90	TRP	0	-0.056	-0.045	23.033	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.051	0.043	26.437	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	92	HIS	0	-0.012	0.002	23.400	-0.635	-0.635	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.022	-0.002	27.166	0.190	0.190	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.890	-0.949	28.031	10.953	10.953	0.000	0.000	0.000	0.000
83	A	95	ILE	0	-0.013	0.004	21.870	0.173	0.173	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.019	-0.004	25.506	0.182	0.182	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.927	-0.969	27.668	9.687	9.687	0.000	0.000	0.000	0.000
86	A	98	VAL	0	-0.028	-0.015	24.183	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.001	-0.008	21.291	0.120	0.120	0.000	0.000	0.000	0.000
88	A	100	LEU	0	0.009	0.012	25.299	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.897	0.961	28.834	-10.595	-10.595	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.083	-0.061	24.307	-0.290	-0.290	0.000	0.000	0.000	0.000
91	A	103	GLY	0	-0.053	-0.022	25.988	0.274	0.274	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.002	0.007	25.250	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.837	-0.931	26.583	10.034	10.034	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.031	-0.020	28.586	0.237	0.237	0.000	0.000	0.000	0.000
95	A	107	ASN	0	-0.078	-0.043	30.930	-0.386	-0.386	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.042	0.040	26.474	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	109	MET	0	-0.097	-0.064	28.192	-0.266	-0.266	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.756	-0.850	26.158	11.856	11.856	0.000	0.000	0.000	0.000
99	A	111	SER	0	-0.046	-0.047	26.393	-0.262	-0.262	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.883	-0.934	28.094	10.352	10.352	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.014	0.009	30.688	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.069	-0.025	30.378	-0.243	-0.243	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.070	0.016	29.851	0.385	0.385	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.032	-0.006	27.733	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.024	0.018	30.006	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.001	0.024	32.846	0.028	0.028	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.031	-0.012	27.321	-0.118	-0.118	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.019	0.013	31.364	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	121	ALA	0	-0.011	-0.008	32.846	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.872	0.947	30.948	-10.406	-10.406	0.000	0.000	0.000	0.000
111	A	123	TRP	0	-0.064	-0.035	29.218	-0.233	-0.233	0.000	0.000	0.000	0.000
112	A	124	GLY	0	-0.013	-0.002	34.343	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	125	TYR	0	-0.035	-0.007	29.640	-0.226	-0.226	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.039	0.021	35.172	0.076	0.076	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.878	-0.949	35.184	8.825	8.825	0.000	0.000	0.000	0.000
116	A	128	ILE	0	0.006	0.008	29.791	0.043	0.043	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.004	0.000	33.661	0.039	0.039	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.895	-0.940	36.219	8.012	8.012	0.000	0.000	0.000	0.000
119	A	131	VAL	0	-0.020	-0.014	32.085	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.013	0.012	30.420	0.037	0.037	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.010	-0.010	34.370	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.811	0.911	36.906	-8.700	-8.700	0.000	0.000	0.000	0.000
123	A	135	HIS	0	-0.080	-0.044	33.363	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.023	-0.004	35.583	0.104	0.104	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.021	-0.014	35.024	0.033	0.033	0.000	0.000	0.000	0.000
126	A	138	VAL	0	-0.031	-0.012	36.205	-0.311	-0.311	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.034	-0.018	37.215	0.342	0.342	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.016	0.009	36.436	-0.153	-0.153	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.101	-0.072	38.505	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.754	-0.872	34.945	8.975	8.975	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.776	0.877	31.493	-10.500	-10.500	0.000	0.000	0.000	0.000
132	A	144	PHE	0	-0.100	-0.051	34.074	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	145	GLY	0	-0.026	-0.001	39.053	-0.260	-0.260	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.799	0.901	39.411	-8.168	-8.168	0.000	0.000	0.000	0.000
135	A	147	THR	0	0.020	-0.015	38.777	0.241	0.241	0.000	0.000	0.000	0.000
136	A	148	ALA	0	0.059	0.023	37.330	0.031	0.031	0.000	0.000	0.000	0.000
137	A	149	PHE	0	0.037	0.025	38.829	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.812	-0.888	41.956	7.420	7.420	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.003	0.009	35.941	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	152	SER	0	-0.043	-0.039	40.107	0.080	0.080	0.000	0.000	0.000	0.000
141	A	153	ILE	0	-0.043	-0.013	41.996	-0.172	-0.172	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.903	-0.932	41.029	7.790	7.790	0.000	0.000	0.000	0.000
143	A	155	ASN	0	-0.078	-0.040	38.851	0.067	0.067	0.000	0.000	0.000	0.000
144	A	156	GLY	0	-0.003	0.005	42.726	-0.132	-0.132	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.024	-0.021	40.171	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.818	-0.931	44.101	6.517	6.517	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.905	-0.942	43.995	7.104	7.104	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.002	0.005	39.058	0.014	0.014	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.035	0.017	42.665	0.023	0.023	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.060	-0.037	45.213	0.014	0.014	0.000	0.000	0.000	0.000
151	A	163	ILE	0	0.017	0.008	41.775	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	164	LEU	0	0.021	0.002	39.524	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	165	ALA	0	0.005	0.011	43.703	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.034	-0.022	46.037	-0.156	-0.156	0.000	0.000	0.000	0.000
155	A	167	TYR	0	0.032	0.005	42.478	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.792	-0.869	44.843	7.136	7.136	0.000	0.000	0.000	0.000
157	A	169	ILE	0	-0.014	-0.020	46.716	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.075	-0.035	46.421	-0.146	-0.146	0.000	0.000	0.000	0.000
159	A	171	HIS	0	-0.073	-0.048	44.621	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	172	LEU	0	-0.034	0.001	48.592	0.002	0.002	0.000	0.000	0.000	0.000
161	A	173	PRO	0	-0.031	-0.018	50.540	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	174	ASN	0	-0.055	-0.032	53.011	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.019	0.014	54.431	-0.143	-0.143	0.000	0.000	0.000	0.000
164	A	176	ASN	0	0.005	-0.005	56.858	0.055	0.055	0.000	0.000	0.000	0.000
165	A	177	GLU	-1	-0.789	-0.886	56.413	5.880	5.880	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.941	-0.969	58.822	5.244	5.244	0.000	0.000	0.000	0.000
167	A	179	GLN	0	0.036	0.012	59.301	0.111	0.111	0.000	0.000	0.000	0.000
168	A	180	ARG	1	0.857	0.921	52.561	-5.939	-5.939	0.000	0.000	0.000	0.000
169	A	181	ASN	0	-0.047	-0.041	55.458	0.153	0.153	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.006	0.017	57.114	0.026	0.026	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.024	0.019	54.776	0.005	0.005	0.000	0.000	0.000	0.000
172	A	184	ILE	0	0.008	0.010	51.809	0.075	0.075	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.003	-0.009	54.053	0.115	0.115	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.019	-0.030	56.800	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	187	LEU	0	-0.022	-0.007	50.222	0.016	0.016	0.000	0.000	0.000	0.000
176	A	188	LYS	1	0.858	0.932	51.166	-6.205	-6.205	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-1.000	-0.975	54.424	5.427	5.427	0.000	0.000	0.000	0.000
178	A	190	ASP	-1	-0.796	-0.879	55.646	5.854	5.854	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.005	0.003	50.347	0.029	0.029	0.000	0.000	0.000	0.000
180	A	192	SER	0	0.003	0.002	51.281	0.090	0.090	0.000	0.000	0.000	0.000
181	A	193	GLN	0	-0.077	-0.039	52.829	0.013	0.013	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.005	-0.012	49.343	0.009	0.009	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.024	0.016	49.820	0.010	0.010	0.000	0.000	0.000	0.000
184	A	196	ASN	0	-0.038	-0.030	51.077	0.002	0.002	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.014	-0.012	53.658	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.003	0.019	47.461	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.023	-0.008	51.995	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.850	-0.902	53.843	5.371	5.371	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.030	0.009	53.542	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.872	0.915	47.456	-6.875	-6.875	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.815	0.890	53.806	-5.479	-5.479	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.026	-0.017	57.165	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	205	ASN	0	0.010	-0.016	53.460	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	206	ASP	-1	-0.877	-0.929	54.067	6.064	6.064	0.000	0.000	0.000	0.000
195	A	207	ALA	0	-0.086	-0.040	56.950	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.083	-0.034	59.425	-0.198	-0.198	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.040	-0.004	57.056	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASP)