FMO DATABASE

FMODB ID: MV25Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1981275.005747
FMO2-HF: Nuclear repulsion	1907060.267428
FMO2-HF: Total energy	-74214.738319
FMO2-MP2: Total energy	-74434.455993

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.
36.689	39.978	19.985	-10.898	-12.378	0.124

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 : -0.874 / q_NPA : -0.948

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	0.064	0.042	2.995	-9.843	-6.672	0.182	-1.542	-1.812	0.006
4	A	16	ARG	1	0.818	0.878	1.872	-114.078	-114.811	19.779	-9.037	-10.009	0.115
5	A	17	LYS	1	0.926	0.962	3.852	-57.622	-56.771	0.024	-0.319	-0.557	0.003
6	A	18	LEU	0	0.027	0.020	5.903	-6.576	-6.576	0.000	0.000	0.000	0.000
7	A	19	LEU	0	0.014	0.012	6.226	-3.953	-3.953	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.879	-0.927	6.600	43.803	43.803	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.014	0.005	9.630	-3.366	-3.366	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.001	0.002	11.214	-2.486	-2.486	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.931	0.968	10.297	-29.066	-29.066	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.035	-0.018	13.856	-1.618	-1.618	0.000	0.000	0.000	0.000
13	A	25	GLY	0	0.026	0.026	15.623	-1.184	-1.184	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.089	-0.069	13.205	-0.698	-0.698	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.738	-0.869	15.380	17.314	17.314	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.851	-0.926	16.711	16.251	16.251	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.919	-0.949	11.946	24.183	24.183	0.000	0.000	0.000	0.000
18	A	30	VAL	0	0.036	0.022	11.746	2.135	2.135	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.759	0.855	13.093	-15.570	-15.570	0.000	0.000	0.000	0.000
20	A	32	ILE	0	-0.040	-0.023	10.542	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.011	-0.010	6.680	1.196	1.196	0.000	0.000	0.000	0.000
22	A	34	MET	0	-0.007	0.012	9.655	1.205	1.205	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.054	-0.015	12.335	-0.671	-0.671	0.000	0.000	0.000	0.000
24	A	36	ASN	0	-0.118	-0.060	7.989	-0.096	-0.096	0.000	0.000	0.000	0.000
25	A	37	GLY	0	-0.006	-0.003	8.828	1.091	1.091	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.062	-0.024	7.453	1.673	1.673	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.883	-0.941	7.759	24.921	24.921	0.000	0.000	0.000	0.000
28	A	40	VAL	0	0.028	0.005	9.279	2.162	2.162	0.000	0.000	0.000	0.000
29	A	41	ASN	0	-0.034	-0.008	11.843	-0.563	-0.563	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.010	0.008	6.631	0.464	0.464	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.046	0.011	8.776	-0.501	-0.501	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.835	-0.880	8.785	30.847	30.847	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.043	-0.043	9.636	-0.655	-0.655	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.092	-0.061	12.459	-2.327	-2.327	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.043	0.021	13.325	-1.754	-1.754	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.035	-0.007	12.691	-1.411	-1.411	0.000	0.000	0.000	0.000
37	A	49	THR	0	0.036	-0.010	11.319	2.883	2.883	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.010	-0.026	9.613	-0.711	-0.711	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.042	0.020	12.234	-1.066	-1.066	0.000	0.000	0.000	0.000
40	A	52	HIS	0	0.039	0.048	15.100	0.159	0.159	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.026	-0.009	11.357	-0.814	-0.814	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.022	0.025	15.471	-0.836	-0.836	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.008	0.001	17.327	-0.974	-0.974	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.074	-0.031	17.555	-0.382	-0.382	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.063	-0.058	17.555	-0.505	-0.505	0.000	0.000	0.000	0.000
46	A	58	GLY	0	-0.001	0.012	20.237	-0.538	-0.538	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.029	-0.006	17.573	-0.957	-0.957	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.053	0.020	20.482	0.615	0.615	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.856	-0.927	21.483	14.144	14.144	0.000	0.000	0.000	0.000
50	A	62	ILE	0	-0.015	-0.008	15.487	0.543	0.543	0.000	0.000	0.000	0.000
51	A	63	VAL	0	-0.004	0.002	17.865	0.754	0.754	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.909	-0.953	19.814	12.632	12.632	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.083	-0.047	16.824	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.017	-0.019	13.112	0.350	0.350	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.038	0.020	16.950	0.087	0.087	0.000	0.000	0.000	0.000
56	A	68	LYS	1	0.889	0.961	20.076	-14.369	-14.369	0.000	0.000	0.000	0.000
57	A	69	HIS	0	-0.119	-0.076	16.004	-1.154	-1.154	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.004	0.005	17.259	0.595	0.595	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.033	-0.020	16.049	0.490	0.490	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.915	-0.970	16.629	15.007	15.007	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.017	-0.013	18.615	0.535	0.535	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.858	-0.916	21.254	12.459	12.459	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.019	0.008	16.852	0.023	0.023	0.000	0.000	0.000	0.000
64	A	76	SER	0	-0.027	-0.032	18.984	-0.328	-0.328	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.843	-0.915	17.222	17.160	17.160	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.052	-0.040	17.882	-0.952	-0.952	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.069	-0.038	19.703	-0.815	-0.815	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.012	0.004	21.652	-0.854	-0.854	0.000	0.000	0.000	0.000
69	A	81	TYR	0	-0.068	-0.034	21.135	-0.497	-0.497	0.000	0.000	0.000	0.000
70	A	82	THR	0	0.081	0.023	20.589	0.835	0.835	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.008	-0.020	18.510	-0.167	-0.167	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.036	0.026	20.997	-0.252	-0.252	0.000	0.000	0.000	0.000
73	A	85	HIS	0	0.018	0.036	23.900	0.049	0.049	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.034	-0.009	18.997	-0.305	-0.305	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.028	0.009	23.210	-0.210	-0.210	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.010	-0.001	24.935	-0.421	-0.421	0.000	0.000	0.000	0.000
77	A	89	TYR	0	-0.021	-0.024	25.749	-0.534	-0.534	0.000	0.000	0.000	0.000
78	A	90	TRP	0	-0.053	-0.049	23.286	-0.316	-0.316	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.019	0.029	26.799	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	92	HIS	0	-0.003	0.006	23.722	-0.510	-0.510	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.018	-0.001	27.714	0.125	0.125	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.879	-0.944	28.402	10.867	10.867	0.000	0.000	0.000	0.000
83	A	95	ILE	0	0.001	0.009	22.247	0.164	0.164	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.013	-0.003	25.846	0.190	0.190	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.927	-0.970	27.968	9.698	9.698	0.000	0.000	0.000	0.000
86	A	98	VAL	0	-0.035	-0.018	24.391	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.005	-0.007	21.495	0.144	0.144	0.000	0.000	0.000	0.000
88	A	100	LEU	0	0.004	0.004	25.492	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.889	0.960	28.804	-10.397	-10.397	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.098	-0.066	24.592	-0.215	-0.215	0.000	0.000	0.000	0.000
91	A	103	GLY	0	-0.027	-0.013	25.842	0.339	0.339	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.000	0.012	25.388	0.051	0.051	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.854	-0.942	26.555	10.141	10.141	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.050	-0.026	28.497	0.211	0.211	0.000	0.000	0.000	0.000
95	A	107	ASN	0	-0.063	-0.038	30.936	-0.282	-0.282	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.048	0.044	26.446	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	109	MET	0	-0.075	-0.054	28.551	-0.243	-0.243	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.801	-0.887	25.908	11.923	11.923	0.000	0.000	0.000	0.000
99	A	111	SER	0	-0.023	-0.025	25.988	-0.270	-0.270	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.902	-0.938	27.712	10.307	10.307	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.001	-0.007	30.494	-0.436	-0.436	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.056	-0.015	30.320	-0.261	-0.261	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.048	0.017	29.791	0.375	0.375	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.038	-0.003	27.847	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.026	0.017	30.116	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.017	0.029	32.696	0.045	0.045	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.022	-0.010	27.319	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.008	0.005	31.377	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	121	ALA	0	-0.002	-0.008	32.881	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.874	0.947	31.020	-10.335	-10.335	0.000	0.000	0.000	0.000
111	A	123	TRP	0	-0.061	-0.032	29.487	-0.286	-0.286	0.000	0.000	0.000	0.000
112	A	124	GLY	0	-0.024	-0.004	34.654	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	125	TYR	0	-0.033	-0.004	30.154	-0.189	-0.189	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.044	0.027	35.524	0.037	0.037	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.871	-0.949	35.566	8.783	8.783	0.000	0.000	0.000	0.000
116	A	128	ILE	0	0.006	0.007	30.062	0.031	0.031	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.015	0.007	33.961	0.047	0.047	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.882	-0.926	36.454	7.923	7.923	0.000	0.000	0.000	0.000
119	A	131	VAL	0	-0.023	-0.015	32.532	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.016	0.013	30.703	0.029	0.029	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.009	-0.012	34.646	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.801	0.903	37.284	-8.571	-8.571	0.000	0.000	0.000	0.000
123	A	135	HIS	0	-0.096	-0.051	33.627	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.011	0.003	35.536	0.133	0.133	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.007	-0.001	35.069	0.060	0.060	0.000	0.000	0.000	0.000
126	A	138	VAL	0	-0.038	-0.017	36.171	-0.327	-0.327	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.059	-0.032	37.424	0.308	0.308	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.014	0.007	36.181	-0.130	-0.130	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.089	-0.058	38.296	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.765	-0.872	34.734	9.026	9.026	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.793	0.884	31.912	-10.400	-10.400	0.000	0.000	0.000	0.000
132	A	144	PHE	0	-0.113	-0.061	34.474	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	145	GLY	0	-0.009	0.005	39.033	-0.251	-0.251	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.797	0.883	39.203	-8.124	-8.124	0.000	0.000	0.000	0.000
135	A	147	THR	0	0.011	-0.022	38.785	0.232	0.232	0.000	0.000	0.000	0.000
136	A	148	ALA	0	0.059	0.017	37.585	0.020	0.020	0.000	0.000	0.000	0.000
137	A	149	PHE	0	0.043	0.028	39.108	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.809	-0.886	41.937	7.404	7.404	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.008	0.015	36.060	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	152	SER	0	-0.037	-0.040	40.296	0.027	0.027	0.000	0.000	0.000	0.000
141	A	153	ILE	0	-0.056	-0.016	42.213	-0.135	-0.135	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.882	-0.911	41.567	7.713	7.713	0.000	0.000	0.000	0.000
143	A	155	ASN	0	-0.101	-0.053	38.671	0.032	0.032	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.019	0.012	42.645	-0.133	-0.133	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.039	-0.018	40.297	-0.179	-0.179	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.830	-0.935	44.109	6.474	6.474	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.903	-0.947	43.922	7.153	7.153	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.020	-0.006	39.092	0.010	0.010	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.050	0.022	42.803	0.022	0.022	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.038	-0.021	45.404	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	ILE	0	0.008	0.000	42.001	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	164	LEU	0	0.012	-0.003	39.684	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	165	ALA	0	0.013	0.017	43.892	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.034	-0.019	46.303	-0.168	-0.168	0.000	0.000	0.000	0.000
155	A	167	TYR	0	0.023	0.003	42.710	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.781	-0.874	44.994	7.077	7.077	0.000	0.000	0.000	0.000
157	A	169	ILE	0	-0.023	-0.023	47.000	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.080	-0.031	46.797	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	171	HIS	0	-0.081	-0.047	44.809	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	172	LEU	0	-0.043	0.001	48.493	0.007	0.007	0.000	0.000	0.000	0.000
161	A	173	PRO	0	-0.042	-0.026	50.827	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	174	ASN	0	-0.043	-0.027	53.209	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.005	0.022	54.724	-0.138	-0.138	0.000	0.000	0.000	0.000
164	A	176	ASN	0	-0.002	-0.002	57.125	0.053	0.053	0.000	0.000	0.000	0.000
165	A	177	GLU	-1	-0.821	-0.909	57.024	5.811	5.811	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.979	-0.988	58.926	5.196	5.196	0.000	0.000	0.000	0.000
167	A	179	GLN	0	0.074	0.021	59.432	0.089	0.089	0.000	0.000	0.000	0.000
168	A	180	ARG	1	0.889	0.945	52.495	-5.938	-5.938	0.000	0.000	0.000	0.000
169	A	181	ASN	0	-0.025	-0.033	55.735	0.169	0.169	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.004	0.021	57.477	0.016	0.016	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.025	0.013	54.936	0.005	0.005	0.000	0.000	0.000	0.000
172	A	184	ILE	0	0.013	0.010	52.096	0.075	0.075	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.022	-0.010	54.434	0.091	0.091	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.041	-0.043	57.157	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	187	LEU	0	-0.023	-0.004	50.372	0.036	0.036	0.000	0.000	0.000	0.000
176	A	188	LYS	1	0.863	0.936	51.469	-6.188	-6.188	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-1.002	-0.977	54.683	5.433	5.433	0.000	0.000	0.000	0.000
178	A	190	ASP	-1	-0.811	-0.900	55.832	5.855	5.855	0.000	0.000	0.000	0.000
179	A	191	PRO	0	0.008	0.004	50.711	0.018	0.018	0.000	0.000	0.000	0.000
180	A	192	SER	0	0.014	0.006	51.533	0.091	0.091	0.000	0.000	0.000	0.000
181	A	193	GLN	0	-0.060	-0.020	53.001	0.005	0.005	0.000	0.000	0.000	0.000
182	A	194	SER	0	0.000	-0.011	49.624	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.010	0.005	50.033	0.029	0.029	0.000	0.000	0.000	0.000
184	A	196	ASN	0	-0.063	-0.036	51.213	0.007	0.007	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.002	0.004	54.085	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.030	0.038	47.868	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	199	ALA	0	0.006	0.010	52.373	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.857	-0.909	54.048	5.342	5.342	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.011	-0.008	53.708	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.877	0.914	47.722	-6.847	-6.847	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.803	0.889	54.176	-5.473	-5.473	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.013	-0.009	57.538	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	205	ASN	0	-0.018	-0.032	53.493	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	206	ASP	-1	-0.872	-0.934	54.353	6.052	6.052	0.000	0.000	0.000	0.000
195	A	207	ALA	0	-0.088	-0.034	57.340	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.090	-0.042	59.844	-0.189	-0.189	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.018	0.008	57.195	-0.035	-0.035	0.000	0.000	0.000	0.000

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