FMO DATABASE

FMODB ID: QY73Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1998620.905989
FMO2-HF: Nuclear repulsion	1925614.407057
FMO2-HF: Total energy	-73006.498932
FMO2-MP2: Total energy	-73220.419486

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.
-19.055	-11.952	0.888	-3.575	-4.415	-0.011

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 : 0.041 / q_NPA : 0.027

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	0.013	0.023	3.804	-3.671	-0.986	-0.031	-1.453	-1.201	0.001
4	A	17	ASP	-1	-0.851	-0.918	6.026	0.265	0.265	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.029	-0.025	9.612	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	19	TYR	0	-0.010	-0.013	11.979	0.129	0.129	0.000	0.000	0.000	0.000
7	A	20	PRO	0	-0.051	-0.015	16.024	0.003	0.003	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.033	0.016	19.510	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	22	ASN	0	-0.084	-0.067	19.860	0.000	0.000	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.875	-0.951	17.351	-0.289	-0.289	0.000	0.000	0.000	0.000
11	A	24	PHE	0	-0.038	-0.032	12.413	0.005	0.005	0.000	0.000	0.000	0.000
12	A	25	GLY	0	-0.025	-0.009	18.368	0.016	0.016	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.830	-0.881	21.186	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.954	-0.997	23.044	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	28	ASP	-1	-0.788	-0.882	25.084	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	29	PRO	0	-0.060	-0.046	26.308	0.006	0.006	0.000	0.000	0.000	0.000
17	A	30	GLN	0	-0.084	-0.033	27.916	0.022	0.022	0.000	0.000	0.000	0.000
18	A	31	TYR	0	-0.023	-0.018	23.343	0.018	0.018	0.000	0.000	0.000	0.000
19	A	32	GLN	0	0.042	0.013	23.450	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.012	-0.006	23.719	0.020	0.020	0.000	0.000	0.000	0.000
21	A	34	ALA	0	-0.003	0.020	21.741	0.020	0.020	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.026	0.007	16.504	0.016	0.016	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.886	0.914	20.443	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	37	TYR	0	0.040	-0.023	20.155	0.031	0.031	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.884	-0.950	20.474	0.244	0.244	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.837	-0.912	17.843	0.183	0.183	0.000	0.000	0.000	0.000
27	A	40	LEU	0	0.017	0.012	14.655	0.036	0.036	0.000	0.000	0.000	0.000
28	A	41	ILE	0	-0.014	-0.004	16.444	0.079	0.079	0.000	0.000	0.000	0.000
29	A	42	ALA	0	-0.063	-0.042	18.119	0.038	0.038	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.000	-0.001	11.920	0.013	0.013	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.024	-0.022	13.481	0.055	0.055	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.918	0.979	14.532	-0.314	-0.314	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.025	-0.013	13.131	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	47	PRO	0	0.028	0.006	12.599	0.121	0.121	0.000	0.000	0.000	0.000
35	A	48	TRP	0	0.049	0.031	7.321	0.177	0.177	0.000	0.000	0.000	0.000
36	A	49	VAL	0	0.001	0.021	7.498	0.397	0.397	0.000	0.000	0.000	0.000
37	A	50	ALA	0	-0.043	-0.050	5.991	-0.161	-0.161	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.071	-0.052	7.418	-0.570	-0.570	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.055	0.019	8.870	0.102	0.102	0.000	0.000	0.000	0.000
40	A	53	THR	0	-0.031	-0.001	10.612	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	54	PRO	0	0.007	0.011	12.565	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.036	0.015	15.606	0.018	0.018	0.000	0.000	0.000	0.000
43	A	56	VAL	0	0.000	0.003	17.299	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	57	SER	0	0.009	0.011	20.888	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	58	GLN	0	0.029	0.016	24.200	0.023	0.023	0.000	0.000	0.000	0.000
46	A	59	ASN	0	0.065	0.030	27.705	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.054	-0.038	28.402	0.009	0.009	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.859	0.939	32.614	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.009	0.023	31.054	0.003	0.003	0.000	0.000	0.000	0.000
50	A	63	ARG	1	0.922	0.959	35.158	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	64	TYR	0	-0.024	-0.020	36.991	0.000	0.000	0.000	0.000	0.000	0.000
52	A	65	ASN	0	0.027	0.013	39.048	0.002	0.002	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.039	-0.027	42.434	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	67	VAL	0	0.010	0.034	40.453	0.002	0.002	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.801	-0.947	38.716	0.013	0.013	0.000	0.000	0.000	0.000
56	A	69	VAL	0	-0.009	0.031	36.145	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.044	-0.018	36.634	0.004	0.004	0.000	0.000	0.000	0.000
58	A	71	ALA	0	0.026	0.003	32.414	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.010	-0.022	27.711	0.012	0.012	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.024	0.007	26.402	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	74	ASN	0	0.024	0.013	23.059	0.022	0.022	0.000	0.000	0.000	0.000
62	A	75	GLY	0	0.035	0.009	20.215	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	76	VAL	0	0.006	0.010	17.809	0.017	0.017	0.000	0.000	0.000	0.000
64	A	77	SER	0	0.056	0.012	12.034	0.040	0.040	0.000	0.000	0.000	0.000
65	A	78	GLY	0	-0.008	-0.014	13.864	0.000	0.000	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.865	-0.938	11.641	-0.736	-0.736	0.000	0.000	0.000	0.000
67	A	80	TYR	0	-0.026	-0.020	15.044	0.006	0.006	0.000	0.000	0.000	0.000
68	A	81	PHE	0	0.051	0.004	17.531	0.011	0.011	0.000	0.000	0.000	0.000
69	A	82	ASN	0	0.026	0.023	16.826	0.050	0.050	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.021	0.012	14.438	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	84	TYR	0	-0.069	-0.055	17.320	0.019	0.019	0.000	0.000	0.000	0.000
72	A	85	GLY	0	0.016	0.027	20.545	0.022	0.022	0.000	0.000	0.000	0.000
73	A	86	MET	0	-0.086	-0.052	22.487	0.029	0.029	0.000	0.000	0.000	0.000
74	A	87	THR	0	-0.006	-0.003	23.659	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	88	PHE	0	-0.013	-0.022	22.054	0.012	0.012	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.068	-0.039	27.486	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.795	-0.912	29.981	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.010	0.009	27.967	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	ASN	0	-0.014	0.003	22.629	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.047	0.021	18.357	0.040	0.040	0.000	0.000	0.000	0.000
81	A	94	PHE	0	-0.031	-0.021	17.452	0.003	0.003	0.000	0.000	0.000	0.000
82	A	95	ASN	0	0.097	0.047	16.141	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.072	0.002	7.734	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.938	-0.964	13.187	-0.257	-0.257	0.000	0.000	0.000	0.000
85	A	98	GLN	0	0.009	0.002	15.166	0.069	0.069	0.000	0.000	0.000	0.000
86	A	99	LEU	0	-0.021	0.012	12.111	0.042	0.042	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.018	0.021	9.999	0.246	0.246	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.011	0.007	13.712	0.053	0.053	0.000	0.000	0.000	0.000
89	A	102	ARG	1	0.861	0.934	13.406	-0.349	-0.349	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.052	0.044	18.615	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.043	-0.020	21.276	0.018	0.018	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.033	-0.003	21.996	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.024	-0.026	24.142	0.012	0.012	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.024	0.025	23.550	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.007	-0.004	26.429	0.014	0.014	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.720	-0.848	29.043	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.031	0.006	30.374	0.006	0.006	0.000	0.000	0.000	0.000
98	A	111	ASN	0	-0.011	-0.020	33.691	0.001	0.001	0.000	0.000	0.000	0.000
99	A	112	THR	0	0.040	-0.009	31.963	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.898	0.958	33.755	0.074	0.074	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.895	0.942	35.443	0.055	0.055	0.000	0.000	0.000	0.000
102	A	115	GLN	0	-0.027	-0.011	38.231	0.006	0.006	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.001	0.009	34.468	0.004	0.004	0.000	0.000	0.000	0.000
104	A	117	PHE	0	-0.011	-0.024	34.611	0.001	0.001	0.000	0.000	0.000	0.000
105	A	118	PRO	0	-0.034	-0.012	39.797	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	119	HIS	0	-0.020	-0.016	42.628	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.901	0.963	39.820	0.040	0.040	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.015	-0.010	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.842	-0.904	35.520	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	123	VAL	0	-0.043	-0.033	32.653	0.006	0.006	0.000	0.000	0.000	0.000
111	A	124	VAL	0	-0.032	-0.014	29.249	0.004	0.004	0.000	0.000	0.000	0.000
112	A	125	GLY	0	-0.017	-0.005	31.125	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.911	-0.952	32.234	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	127	VAL	0	-0.053	-0.026	32.007	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.000	0.010	30.671	0.004	0.004	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.014	-0.015	32.554	0.003	0.003	0.000	0.000	0.000	0.000
117	A	130	VAL	0	0.041	0.016	27.893	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	GLY	0	0.017	0.010	30.650	0.011	0.011	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.041	-0.029	32.071	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	133	MET	0	-0.057	-0.012	25.256	0.007	0.007	0.000	0.000	0.000	0.000
121	A	134	PRO	0	0.010	0.010	30.303	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	135	ALA	0	0.007	0.006	27.508	0.005	0.005	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.971	0.986	27.627	0.047	0.047	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.031	0.016	27.529	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	138	ILE	0	0.005	-0.006	22.934	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.036	0.025	26.763	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.080	-0.043	27.746	0.017	0.017	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.045	0.047	26.386	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	154	LEU	0	-0.053	-0.016	32.457	0.001	0.001	0.000	0.000	0.000	0.000
130	A	155	ARG	1	0.924	0.959	25.368	0.069	0.069	0.000	0.000	0.000	0.000
131	A	156	VAL	0	0.013	0.019	28.126	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	157	TRP	0	0.046	0.017	22.571	0.010	0.010	0.000	0.000	0.000	0.000
133	A	158	LEU	0	-0.007	-0.023	22.503	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	159	PRO	0	0.055	0.050	17.712	0.010	0.010	0.000	0.000	0.000	0.000
135	A	160	TYR	0	0.084	0.030	10.765	0.078	0.078	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.104	-0.088	15.053	0.024	0.024	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.034	-0.039	16.941	0.016	0.016	0.000	0.000	0.000	0.000
138	A	163	MET	0	-0.009	-0.007	20.228	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.012	-0.006	17.452	0.026	0.026	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.023	0.000	19.866	0.016	0.016	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.875	0.932	22.661	-0.131	-0.131	0.000	0.000	0.000	0.000
142	A	167	VAL	0	0.008	0.017	21.447	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	168	MET	0	-0.008	0.000	24.292	0.009	0.009	0.000	0.000	0.000	0.000
144	A	169	GLY	0	-0.015	-0.005	27.962	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.007	-0.006	29.845	0.005	0.005	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.041	0.010	25.164	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	172	TRP	0	-0.018	-0.005	24.116	0.009	0.009	0.000	0.000	0.000	0.000
148	A	173	LEU	0	0.000	-0.003	18.625	0.014	0.014	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.069	-0.046	19.338	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	175	SER	0	0.029	0.010	14.241	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.032	-0.014	12.230	0.084	0.084	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.027	0.032	7.755	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	178	VAL	0	-0.020	-0.020	7.410	0.348	0.348	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.921	0.975	3.770	-6.284	-5.752	0.001	-0.191	-0.342	0.001
155	A	180	VAL	0	0.059	0.039	2.713	-2.356	-1.251	0.254	-0.462	-0.897	0.000
156	A	181	LYS	1	0.856	0.952	4.453	0.272	0.493	-0.001	-0.013	-0.207	0.000
157	A	182	GLU	-1	-0.912	-0.970	5.977	1.380	1.380	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.032	0.025	6.951	-0.338	-0.338	0.000	0.000	0.000	0.000
159	A	184	PHE	0	-0.074	-0.044	6.865	-0.364	-0.364	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.848	-0.921	6.176	1.223	1.223	0.000	0.000	0.000	0.000
161	A	186	SER	0	0.019	-0.007	2.733	-1.011	-0.472	0.200	-0.282	-0.457	0.000
162	A	187	ALA	0	0.063	0.031	4.671	-0.578	-0.579	-0.001	-0.005	0.008	0.000
163	A	188	GLU	-1	-0.918	-0.964	7.871	0.116	0.116	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.013	0.003	6.185	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	190	GLU	-1	-0.809	-0.901	7.205	-0.604	-0.604	0.000	0.000	0.000	0.000
166	A	191	GLN	0	0.008	0.037	8.634	0.088	0.088	0.000	0.000	0.000	0.000
167	A	192	GLN	0	-0.069	-0.039	11.424	0.055	0.055	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.017	0.019	9.164	0.044	0.044	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.036	-0.063	12.016	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	ARG	1	0.941	0.955	14.142	-0.106	-0.106	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.033	0.005	14.722	0.010	0.010	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.023	0.005	14.151	0.006	0.006	0.000	0.000	0.000	0.000
173	A	198	SER	0	0.016	0.023	17.533	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.064	-0.022	19.552	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.872	0.935	19.110	-0.206	-0.206	0.000	0.000	0.000	0.000
176	A	201	HIS	1	0.822	0.906	19.375	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.021	0.014	23.587	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	203	LYS	1	0.917	0.949	24.058	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	204	LYS	1	0.923	0.958	16.352	0.141	0.141	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.872	-0.939	21.472	0.000	0.000	0.000	0.000	0.000	0.000
181	A	206	PHE	0	-0.002	0.021	14.780	0.006	0.006	0.000	0.000	0.000	0.000
182	A	207	PHE	0	-0.002	0.008	14.759	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	THR	0	-0.063	-0.044	10.083	0.076	0.076	0.000	0.000	0.000	0.000
184	A	209	TRP	0	0.058	0.014	8.946	0.053	0.053	0.000	0.000	0.000	0.000
185	A	210	ASN	0	-0.020	0.001	4.002	-1.586	-1.463	0.000	-0.049	-0.074	0.000
186	A	211	MET	0	0.017	0.016	2.627	-4.853	-2.954	0.466	-1.120	-1.245	-0.013

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