FMO DATABASE

FMODB ID: 94232

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1980241.881104
FMO2-HF: Nuclear repulsion	1906028.316703
FMO2-HF: Total energy	-74213.564401
FMO2-MP2: Total energy	-74433.272771

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.
73.167	82.294	1.54	-4.688	-5.98	0.039

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 : -0.937 / q_NPA : -0.984

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	0.079	0.050	2.820	-13.356	-9.737	0.220	-1.740	-2.099	0.012
4	A	16	ARG	1	0.884	0.929	2.329	-73.965	-69.016	1.316	-2.754	-3.512	0.027
5	A	17	LYS	1	0.921	0.954	4.040	-53.138	-52.579	0.004	-0.194	-0.369	0.000
6	A	18	LEU	0	0.032	0.027	5.924	-5.287	-5.287	0.000	0.000	0.000	0.000
7	A	19	LEU	0	0.014	0.008	6.776	-3.469	-3.469	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.886	-0.937	6.913	35.484	35.484	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.012	0.006	9.806	-2.786	-2.786	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.003	0.001	11.807	-2.131	-2.131	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.932	0.964	11.167	-26.359	-26.359	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.039	-0.021	14.073	-1.380	-1.380	0.000	0.000	0.000	0.000
13	A	25	GLY	0	0.015	0.014	15.776	-1.027	-1.027	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.050	-0.024	12.375	-1.234	-1.234	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.794	-0.917	15.386	17.043	17.043	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.949	-0.985	16.802	15.932	15.932	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.953	-0.986	12.183	23.279	23.279	0.000	0.000	0.000	0.000
18	A	30	VAL	0	0.033	0.020	11.914	2.105	2.105	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.934	0.967	13.168	-14.914	-14.914	0.000	0.000	0.000	0.000
20	A	32	ILE	0	-0.040	-0.022	10.790	0.013	0.013	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.002	0.002	6.832	1.381	1.381	0.000	0.000	0.000	0.000
22	A	34	MET	0	-0.022	-0.004	9.764	1.660	1.660	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.044	-0.008	12.444	-0.508	-0.508	0.000	0.000	0.000	0.000
24	A	36	ASN	0	-0.108	-0.055	8.056	-0.515	-0.515	0.000	0.000	0.000	0.000
25	A	37	GLY	0	-0.009	-0.006	8.868	1.413	1.413	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.059	-0.025	7.472	2.097	2.097	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.891	-0.945	7.472	25.786	25.786	0.000	0.000	0.000	0.000
28	A	40	VAL	0	0.030	0.004	9.251	1.801	1.801	0.000	0.000	0.000	0.000
29	A	41	ASN	0	-0.022	-0.003	11.687	-1.175	-1.175	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.009	0.006	6.765	0.589	0.589	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.053	0.015	8.773	-1.033	-1.033	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.841	-0.870	8.624	30.318	30.318	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.051	-0.046	9.558	-0.616	-0.616	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.087	-0.069	11.968	-2.066	-2.066	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.046	0.024	13.263	-1.778	-1.778	0.000	0.000	0.000	0.000
36	A	48	THR	0	-0.009	0.002	12.981	-1.518	-1.518	0.000	0.000	0.000	0.000
37	A	49	THR	0	0.010	-0.028	11.725	2.677	2.677	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.010	-0.027	10.019	-1.098	-1.098	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.042	0.021	12.707	-1.058	-1.058	0.000	0.000	0.000	0.000
40	A	52	HIS	0	0.036	0.052	15.500	0.047	0.047	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.027	-0.011	11.937	-0.898	-0.898	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.024	0.018	16.135	-0.828	-0.828	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.009	0.000	17.955	-0.936	-0.936	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.068	-0.032	18.520	-0.449	-0.449	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.050	-0.039	18.310	-0.570	-0.570	0.000	0.000	0.000	0.000
46	A	58	GLY	0	-0.013	0.010	20.925	-0.515	-0.515	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.010	0.007	18.256	-0.876	-0.876	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.059	0.024	21.059	0.645	0.645	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.862	-0.932	22.112	13.682	13.682	0.000	0.000	0.000	0.000
50	A	62	ILE	0	-0.048	-0.020	16.037	0.591	0.591	0.000	0.000	0.000	0.000
51	A	63	VAL	0	0.006	0.007	18.265	0.800	0.800	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.911	-0.954	20.239	12.510	12.510	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.104	-0.057	17.068	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.023	-0.015	13.633	0.415	0.415	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.047	0.025	17.173	0.198	0.198	0.000	0.000	0.000	0.000
56	A	68	LYS	1	0.878	0.958	20.231	-14.177	-14.177	0.000	0.000	0.000	0.000
57	A	69	HIS	0	-0.114	-0.075	15.659	-1.258	-1.258	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.001	0.006	17.131	0.673	0.673	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.040	-0.023	16.085	0.551	0.551	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.900	-0.962	16.665	15.194	15.194	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.019	-0.013	18.636	0.466	0.466	0.000	0.000	0.000	0.000
62	A	74	ASP	-1	-0.862	-0.917	21.402	12.448	12.448	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.012	0.011	17.001	0.036	0.036	0.000	0.000	0.000	0.000
64	A	76	SER	0	-0.032	-0.032	19.116	-0.386	-0.386	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.840	-0.915	17.455	17.049	17.049	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.063	-0.047	17.831	-0.909	-0.909	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.066	-0.039	19.615	-0.743	-0.743	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.008	0.007	21.803	-0.823	-0.823	0.000	0.000	0.000	0.000
69	A	81	TYR	0	-0.065	-0.030	21.438	-0.504	-0.504	0.000	0.000	0.000	0.000
70	A	82	THR	0	0.076	0.027	20.939	0.796	0.796	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.012	-0.016	18.864	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.041	0.029	21.419	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	85	HIS	0	0.012	0.027	24.286	0.030	0.030	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.030	-0.005	19.477	-0.334	-0.334	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.034	0.013	23.783	-0.232	-0.232	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.014	-0.005	25.511	-0.420	-0.420	0.000	0.000	0.000	0.000
77	A	89	TYR	0	-0.022	-0.021	26.258	-0.548	-0.548	0.000	0.000	0.000	0.000
78	A	90	TRP	0	-0.050	-0.038	23.588	-0.301	-0.301	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.013	0.020	27.424	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	92	HIS	0	-0.015	-0.002	24.222	-0.548	-0.548	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.030	0.002	28.350	0.141	0.141	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.875	-0.943	29.082	10.603	10.603	0.000	0.000	0.000	0.000
83	A	95	ILE	0	-0.004	0.006	22.864	0.178	0.178	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.012	-0.002	26.289	0.215	0.215	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.933	-0.973	28.433	9.655	9.655	0.000	0.000	0.000	0.000
86	A	98	VAL	0	-0.038	-0.018	24.798	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.001	-0.009	21.944	0.161	0.161	0.000	0.000	0.000	0.000
88	A	100	LEU	0	0.014	0.011	25.814	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.883	0.955	28.997	-10.312	-10.312	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.105	-0.066	24.774	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	103	GLY	0	-0.020	-0.011	25.945	0.354	0.354	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.001	0.010	25.602	0.065	0.065	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.883	-0.953	26.749	10.189	10.189	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.046	-0.023	28.745	0.192	0.192	0.000	0.000	0.000	0.000
95	A	107	ASN	0	-0.038	-0.025	31.205	-0.254	-0.254	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.049	0.042	26.696	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	109	MET	0	-0.065	-0.054	28.778	-0.280	-0.280	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.799	-0.884	26.129	11.811	11.811	0.000	0.000	0.000	0.000
99	A	111	SER	0	-0.036	-0.027	25.937	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-1.010	-0.997	27.740	10.474	10.474	0.000	0.000	0.000	0.000
101	A	113	GLY	0	-0.017	-0.023	30.648	-0.446	-0.446	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.067	-0.028	30.536	-0.298	-0.298	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.033	0.010	30.171	0.345	0.345	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.031	-0.006	28.229	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.031	0.019	30.562	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.018	0.028	33.161	0.051	0.051	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.014	-0.007	27.803	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.020	0.010	31.869	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	121	ALA	0	0.002	-0.010	33.459	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.890	0.953	31.529	-10.101	-10.101	0.000	0.000	0.000	0.000
111	A	123	TRP	0	-0.071	-0.041	30.104	-0.280	-0.280	0.000	0.000	0.000	0.000
112	A	124	GLY	0	-0.032	-0.010	35.118	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	125	TYR	0	-0.030	-0.003	30.926	-0.189	-0.189	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.043	0.027	36.163	0.063	0.063	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.846	-0.934	36.276	8.582	8.582	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.010	0.000	30.702	0.051	0.051	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.020	0.011	34.503	0.076	0.076	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.933	-0.970	36.964	7.820	7.820	0.000	0.000	0.000	0.000
119	A	131	VAL	0	-0.046	-0.029	33.100	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.018	0.019	31.178	0.037	0.037	0.000	0.000	0.000	0.000
121	A	133	LEU	0	0.005	-0.004	35.049	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.859	0.942	37.586	-8.520	-8.520	0.000	0.000	0.000	0.000
123	A	135	HIS	0	-0.097	-0.056	33.313	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.010	0.004	35.779	0.139	0.139	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.002	0.004	35.399	0.062	0.062	0.000	0.000	0.000	0.000
126	A	138	VAL	0	-0.033	-0.016	36.459	-0.319	-0.319	0.000	0.000	0.000	0.000
127	A	139	ASN	0	-0.053	-0.024	37.756	0.294	0.294	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.010	0.004	36.486	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	141	GLN	0	-0.075	-0.045	38.624	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.757	-0.855	34.930	8.939	8.939	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.931	0.964	32.405	-10.042	-10.042	0.000	0.000	0.000	0.000
132	A	144	PHE	0	-0.116	-0.063	35.029	-0.174	-0.174	0.000	0.000	0.000	0.000
133	A	145	GLY	0	-0.018	-0.006	39.042	-0.246	-0.246	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.878	0.937	39.263	-8.012	-8.012	0.000	0.000	0.000	0.000
135	A	147	THR	0	0.009	0.001	39.102	0.232	0.232	0.000	0.000	0.000	0.000
136	A	148	ALA	0	0.064	0.025	38.068	0.020	0.020	0.000	0.000	0.000	0.000
137	A	149	PHE	0	0.045	0.022	39.597	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.822	-0.919	42.182	7.345	7.345	0.000	0.000	0.000	0.000
139	A	151	ILE	0	-0.008	0.001	36.449	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	152	SER	0	-0.054	-0.048	40.633	0.016	0.016	0.000	0.000	0.000	0.000
141	A	153	ILE	0	-0.067	-0.021	42.663	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.946	-0.968	41.994	7.512	7.512	0.000	0.000	0.000	0.000
143	A	155	ASN	0	-0.062	-0.031	38.634	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.007	0.009	43.024	-0.127	-0.127	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.048	-0.026	40.770	-0.179	-0.179	0.000	0.000	0.000	0.000
146	A	158	GLU	-1	-0.845	-0.938	44.601	6.407	6.407	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.873	-0.935	44.575	7.053	7.053	0.000	0.000	0.000	0.000
148	A	160	LEU	0	-0.033	-0.001	39.439	0.019	0.019	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.049	0.019	43.394	0.019	0.019	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.043	-0.028	45.970	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	ILE	0	-0.001	-0.002	42.583	-0.089	-0.089	0.000	0.000	0.000	0.000
152	A	164	LEU	0	0.005	-0.001	40.328	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	165	ALA	0	0.021	0.020	44.376	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	166	PHE	0	-0.031	-0.021	46.669	-0.169	-0.169	0.000	0.000	0.000	0.000
155	A	167	TYR	0	0.001	-0.008	42.862	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.856	-0.942	45.328	7.063	7.063	0.000	0.000	0.000	0.000
157	A	169	ILE	0	-0.012	-0.018	47.388	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.094	-0.039	47.292	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	171	HIS	0	-0.068	-0.029	44.983	0.003	0.003	0.000	0.000	0.000	0.000
160	A	172	LEU	0	-0.051	-0.007	48.794	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	PRO	0	-0.051	-0.028	51.096	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	174	ASN	0	-0.032	-0.017	53.447	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.006	0.017	54.985	-0.134	-0.134	0.000	0.000	0.000	0.000
164	A	176	ASN	0	-0.006	-0.004	57.409	0.067	0.067	0.000	0.000	0.000	0.000
165	A	177	GLU	-1	-0.931	-0.985	58.165	5.606	5.606	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.972	-0.981	59.247	5.158	5.158	0.000	0.000	0.000	0.000
167	A	179	GLN	0	0.068	0.005	59.712	0.083	0.083	0.000	0.000	0.000	0.000
168	A	180	ARG	1	0.968	1.000	52.880	-5.926	-5.926	0.000	0.000	0.000	0.000
169	A	181	ASN	0	-0.008	-0.023	56.144	0.175	0.175	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.011	0.023	57.884	0.017	0.017	0.000	0.000	0.000	0.000
171	A	183	PHE	0	0.025	0.012	55.390	0.015	0.015	0.000	0.000	0.000	0.000
172	A	184	ILE	0	0.015	0.010	52.574	0.069	0.069	0.000	0.000	0.000	0.000
173	A	185	GLN	0	-0.040	-0.018	54.897	0.067	0.067	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.022	-0.029	57.699	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	187	LEU	0	-0.025	0.001	50.625	0.034	0.034	0.000	0.000	0.000	0.000
176	A	188	LYS	1	0.848	0.928	52.259	-6.101	-6.101	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-1.008	-0.982	55.239	5.401	5.401	0.000	0.000	0.000	0.000
178	A	190	ASP	-1	-0.790	-0.864	56.735	5.778	5.778	0.000	0.000	0.000	0.000
179	A	191	PRO	0	0.003	-0.002	51.299	0.023	0.023	0.000	0.000	0.000	0.000
180	A	192	SER	0	-0.018	-0.033	52.131	0.085	0.085	0.000	0.000	0.000	0.000
181	A	193	GLN	0	-0.009	0.009	53.497	0.018	0.018	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.002	-0.006	49.361	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.025	0.015	50.444	0.028	0.028	0.000	0.000	0.000	0.000
184	A	196	ASN	0	-0.092	-0.059	51.703	0.012	0.012	0.000	0.000	0.000	0.000
185	A	197	LEU	0	0.015	0.016	54.536	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.019	0.038	48.531	-0.083	-0.083	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.002	0.004	52.831	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	200	GLU	-1	-0.971	-0.995	54.496	5.371	5.371	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.004	-0.008	54.098	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.941	0.965	48.432	-6.750	-6.750	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.956	0.975	54.548	-5.414	-5.414	0.000	0.000	0.000	0.000
192	A	204	LEU	0	-0.016	-0.005	57.908	-0.072	-0.072	0.000	0.000	0.000	0.000
193	A	205	ASN	0	0.023	-0.006	53.057	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	206	ASP	-1	-0.909	-0.957	54.857	6.015	6.015	0.000	0.000	0.000	0.000
195	A	207	ALA	0	-0.106	-0.046	57.630	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	208	GLN	0	-0.076	-0.020	60.184	-0.171	-0.171	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.012	0.010	57.343	-0.036	-0.036	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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