FMO DATABASE

FMODB ID: K9763

Calculation Name: 5C59-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: A

ChEMBL ID:

UniProt ID: Q0TJH0

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	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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1999554.172742
FMO2-HF: Nuclear repulsion	1926546.406649
FMO2-HF: Total energy	-73007.766093
FMO2-MP2: Total energy	-73221.584175

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:14:ASN)

Summations of interaction energy for fragment #1(A:14:ASN)

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.
-35.07	-25.914	1.947	-5.175	-5.926	0.025

Interaction energy analysis for fragmet #1(A:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.045

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	16	ILE	0	0.010	0.016	3.804	-4.544	-1.576	-0.027	-1.615	-1.326	0.001
4	A	17	ASP	-1	-0.792	-0.857	6.075	1.998	1.998	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.035	-0.021	9.665	-0.292	-0.292	0.000	0.000	0.000	0.000
6	A	19	TYR	0	-0.030	-0.038	12.291	0.120	0.120	0.000	0.000	0.000	0.000
7	A	20	PRO	0	-0.044	-0.013	16.073	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.057	0.030	19.557	0.016	0.016	0.000	0.000	0.000	0.000
9	A	22	ASN	0	-0.088	-0.075	19.898	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.870	-0.959	17.331	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	24	PHE	0	-0.025	-0.015	12.356	0.041	0.041	0.000	0.000	0.000	0.000
12	A	25	GLY	0	-0.021	-0.004	18.354	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.861	-0.908	21.167	0.074	0.074	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.954	-0.993	23.032	0.128	0.128	0.000	0.000	0.000	0.000
15	A	28	ASP	-1	-0.783	-0.874	25.074	0.090	0.090	0.000	0.000	0.000	0.000
16	A	29	PRO	0	-0.061	-0.043	26.344	0.008	0.008	0.000	0.000	0.000	0.000
17	A	30	GLN	0	-0.109	-0.053	28.047	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	31	TYR	0	-0.006	-0.012	23.439	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	32	GLN	0	0.010	0.011	23.496	0.026	0.026	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.014	-0.013	23.808	0.020	0.020	0.000	0.000	0.000	0.000
21	A	34	ALA	0	0.012	0.020	21.748	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.014	0.015	16.620	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.902	0.934	20.487	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	37	TYR	0	0.048	-0.007	20.197	0.033	0.033	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.878	-0.943	20.552	0.159	0.159	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.787	-0.895	17.824	0.087	0.087	0.000	0.000	0.000	0.000
27	A	40	LEU	0	0.001	0.012	14.690	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	41	ILE	0	-0.015	-0.011	16.466	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	42	ALA	0	-0.056	-0.033	18.140	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.003	0.000	11.889	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.037	-0.029	13.504	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.914	0.977	14.553	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.003	0.004	13.030	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	47	PRO	0	0.018	0.000	12.614	0.016	0.016	0.000	0.000	0.000	0.000
35	A	48	TRP	0	0.054	0.024	7.060	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	49	VAL	0	0.013	0.031	7.510	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	50	ALA	0	-0.051	-0.034	6.687	0.009	0.009	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.043	-0.043	8.308	0.172	0.172	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.063	0.023	9.269	0.082	0.082	0.000	0.000	0.000	0.000
40	A	53	THR	0	-0.024	0.006	10.292	-0.193	-0.193	0.000	0.000	0.000	0.000
41	A	54	PRO	0	0.010	0.010	12.447	0.029	0.029	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.024	0.010	15.145	0.092	0.092	0.000	0.000	0.000	0.000
43	A	56	VAL	0	0.017	0.003	16.809	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	57	SER	0	0.019	0.018	20.445	0.018	0.018	0.000	0.000	0.000	0.000
45	A	58	GLN	0	-0.024	-0.014	23.667	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	59	ASN	0	0.049	0.023	27.192	0.008	0.008	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.048	-0.024	28.066	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.861	0.910	31.992	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.014	0.028	30.330	0.009	0.009	0.000	0.000	0.000	0.000
50	A	63	ARG	1	0.881	0.923	34.363	-0.150	-0.150	0.000	0.000	0.000	0.000
51	A	64	TYR	0	-0.056	-0.060	36.138	0.004	0.004	0.000	0.000	0.000	0.000
52	A	65	ASN	0	0.003	0.006	38.151	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.020	-0.024	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	67	VAL	0	0.013	0.034	39.807	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.805	-0.896	38.382	0.157	0.157	0.000	0.000	0.000	0.000
56	A	69	VAL	0	0.018	0.030	35.375	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.041	-0.016	35.940	0.009	0.009	0.000	0.000	0.000	0.000
58	A	71	ALA	0	0.029	0.003	31.718	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.001	-0.009	27.088	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.012	0.013	25.719	0.006	0.006	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.017	-0.018	22.412	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	75	GLY	0	0.048	0.018	19.550	0.014	0.014	0.000	0.000	0.000	0.000
63	A	76	VAL	0	0.000	0.014	17.030	0.004	0.004	0.000	0.000	0.000	0.000
64	A	77	SER	0	0.046	0.007	11.302	0.116	0.116	0.000	0.000	0.000	0.000
65	A	78	GLY	0	0.000	-0.007	13.175	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.835	-0.931	12.242	0.641	0.641	0.000	0.000	0.000	0.000
67	A	80	TYR	0	-0.018	-0.008	14.986	-0.104	-0.104	0.000	0.000	0.000	0.000
68	A	81	PHE	0	0.050	0.005	17.530	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.012	0.010	16.180	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.021	0.006	14.363	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	84	TYR	0	-0.059	-0.044	17.313	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	85	GLY	0	0.015	0.027	20.538	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	86	MET	0	-0.090	-0.052	22.477	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	87	THR	0	0.012	0.005	23.687	0.013	0.013	0.000	0.000	0.000	0.000
75	A	88	PHE	0	-0.025	-0.030	22.062	0.005	0.005	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.056	-0.019	27.433	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.760	-0.884	29.867	0.163	0.163	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.021	0.007	27.610	0.016	0.016	0.000	0.000	0.000	0.000
79	A	92	ASN	0	-0.023	-0.005	22.443	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.045	0.029	18.240	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	94	PHE	0	-0.021	-0.020	16.734	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	95	ASN	0	0.041	0.010	15.756	0.069	0.069	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.061	0.002	7.488	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.869	-0.921	13.074	0.698	0.698	0.000	0.000	0.000	0.000
85	A	98	GLN	0	0.022	0.003	15.389	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	99	LEU	0	-0.041	0.003	11.487	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.016	0.002	9.777	0.119	0.119	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.000	0.009	13.599	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	102	ARG	1	0.874	0.937	13.291	-1.102	-1.102	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.039	0.035	18.246	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.044	-0.030	20.979	0.028	0.028	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.034	-0.005	21.430	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.018	-0.028	23.323	0.027	0.027	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.015	0.023	22.932	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.001	0.003	25.638	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.712	-0.822	28.537	0.193	0.193	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.031	0.004	29.916	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	111	ASN	0	0.004	-0.013	33.362	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	112	THR	0	0.030	-0.024	31.594	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.807	0.909	32.987	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.945	0.960	34.769	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	115	GLN	0	-0.046	-0.019	37.527	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.023	-0.002	33.486	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	117	PHE	0	-0.068	-0.047	33.765	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	118	PRO	0	-0.015	-0.003	38.967	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	HIS	0	-0.018	-0.013	41.934	0.001	0.001	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.955	0.992	39.180	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.015	0.008	39.666	0.002	0.002	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.880	-0.930	35.149	0.141	0.141	0.000	0.000	0.000	0.000
110	A	123	VAL	0	-0.029	-0.026	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	VAL	0	-0.026	-0.006	28.979	0.012	0.012	0.000	0.000	0.000	0.000
112	A	125	GLY	0	-0.001	-0.002	30.616	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.846	-0.903	31.847	0.162	0.162	0.000	0.000	0.000	0.000
114	A	127	VAL	0	-0.049	-0.029	31.497	0.021	0.021	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.012	0.018	29.875	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.008	-0.013	31.796	0.014	0.014	0.000	0.000	0.000	0.000
117	A	130	VAL	0	0.038	0.015	27.013	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	131	GLY	0	0.031	0.010	29.950	0.012	0.012	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.045	-0.030	31.459	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	133	MET	0	-0.050	0.000	24.580	0.006	0.006	0.000	0.000	0.000	0.000
121	A	134	PRO	0	0.002	0.004	29.815	0.002	0.002	0.000	0.000	0.000	0.000
122	A	135	ALA	0	0.006	0.006	26.731	0.027	0.027	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.931	0.971	27.115	-0.273	-0.273	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.020	0.010	26.895	0.029	0.029	0.000	0.000	0.000	0.000
125	A	138	ILE	0	0.004	-0.004	22.104	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.031	0.021	26.289	0.001	0.001	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.101	-0.048	27.223	0.003	0.003	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.050	0.033	26.154	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	154	LEU	0	-0.065	-0.031	32.672	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	ARG	1	0.953	0.964	26.034	-0.212	-0.212	0.000	0.000	0.000	0.000
131	A	156	VAL	0	0.000	0.008	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	157	TRP	0	0.049	0.021	21.758	0.003	0.003	0.000	0.000	0.000	0.000
133	A	158	LEU	0	-0.007	-0.018	21.616	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	159	PRO	0	0.055	0.046	16.782	0.034	0.034	0.000	0.000	0.000	0.000
135	A	160	TYR	0	0.058	0.023	9.876	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.082	-0.053	14.413	-0.098	-0.098	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.015	-0.019	16.322	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	163	MET	0	0.000	-0.008	19.576	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.020	-0.020	17.075	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.021	0.000	19.481	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.910	0.954	22.337	-0.409	-0.409	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.015	-0.001	21.308	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	168	MET	0	-0.002	0.009	23.913	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	169	GLY	0	-0.003	-0.003	27.651	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.004	-0.007	29.663	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.037	0.000	25.100	0.002	0.002	0.000	0.000	0.000	0.000
147	A	172	TRP	0	-0.028	-0.008	24.096	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.012	-0.007	18.409	0.040	0.040	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.063	-0.048	18.715	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	175	SER	0	0.042	0.014	14.535	0.042	0.042	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.038	-0.022	12.485	0.019	0.019	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.005	0.007	7.551	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	178	VAL	0	-0.028	-0.023	7.995	0.113	0.113	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.912	0.974	2.253	-22.885	-19.985	1.399	-2.031	-2.267	0.031
155	A	180	VAL	0	0.048	0.032	2.724	-1.822	-0.729	0.253	-0.444	-0.902	0.000
156	A	181	LYS	1	0.814	0.915	4.469	0.245	0.433	-0.001	-0.014	-0.173	0.000
157	A	182	GLU	-1	-0.935	-0.980	5.978	-1.529	-1.529	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.060	0.036	6.948	0.331	0.331	0.000	0.000	0.000	0.000
159	A	184	PHE	0	-0.080	-0.045	6.939	0.256	0.256	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.848	-0.914	6.139	-0.671	-0.671	0.000	0.000	0.000	0.000
161	A	186	SER	0	0.007	-0.028	2.774	-0.083	0.400	0.206	-0.265	-0.424	0.000
162	A	187	ALA	0	0.051	0.030	4.635	-0.222	-0.214	-0.001	-0.007	0.000	0.000
163	A	188	GLU	-1	-0.838	-0.920	7.846	-0.347	-0.347	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.015	0.005	6.162	0.085	0.085	0.000	0.000	0.000	0.000
165	A	190	GLU	-1	-0.771	-0.861	7.171	-0.682	-0.682	0.000	0.000	0.000	0.000
166	A	191	GLN	0	0.027	0.014	8.637	0.239	0.239	0.000	0.000	0.000	0.000
167	A	192	GLN	0	-0.065	-0.023	11.398	0.071	0.071	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.008	0.015	9.014	0.112	0.112	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.014	-0.018	12.060	0.129	0.129	0.000	0.000	0.000	0.000
170	A	195	ARG	1	0.836	0.883	13.996	0.385	0.385	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.021	0.008	14.712	0.039	0.039	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.007	-0.001	14.070	0.043	0.043	0.000	0.000	0.000	0.000
173	A	198	SER	0	0.023	0.016	17.557	0.025	0.025	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.058	-0.020	19.564	0.014	0.014	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.814	0.890	18.989	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	201	HIS	1	0.783	0.901	19.745	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.019	0.014	23.614	0.007	0.007	0.000	0.000	0.000	0.000
178	A	203	LYS	1	0.873	0.918	24.101	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	204	LYS	1	0.916	0.944	17.265	0.066	0.066	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.835	-0.913	21.499	0.051	0.051	0.000	0.000	0.000	0.000
181	A	206	PHE	0	-0.002	0.022	14.721	0.024	0.024	0.000	0.000	0.000	0.000
182	A	207	PHE	0	-0.002	0.022	14.874	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	208	THR	0	-0.040	-0.043	10.036	0.113	0.113	0.000	0.000	0.000	0.000
184	A	209	TRP	0	0.041	0.017	9.144	0.063	0.063	0.000	0.000	0.000	0.000
185	A	210	ASN	0	-0.054	-0.027	4.217	-1.175	-1.095	-0.001	-0.020	-0.059	0.000
186	A	211	MET	0	0.008	0.009	2.966	-3.780	-2.344	0.119	-0.779	-0.775	-0.007

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASN)