FMO DATABASE

FMODB ID: 49R4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2005041.096164
FMO2-HF: Nuclear repulsion	1932032.682896
FMO2-HF: Total energy	-73008.413268
FMO2-MP2: Total energy	-73222.253305

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.
-41.623	-35.33	6.92	-6.251	-6.962	0.031

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 : 0.089 / q_NPA : 0.065

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	0.015	0.019	3.861	-4.524	-1.891	-0.012	-1.447	-1.173	0.004
4	A	17	ASP	-1	-0.776	-0.840	6.531	2.379	2.379	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.019	-0.012	9.784	-0.397	-0.397	0.000	0.000	0.000	0.000
6	A	19	TYR	0	-0.027	-0.036	12.443	0.144	0.144	0.000	0.000	0.000	0.000
7	A	20	PRO	0	-0.018	0.004	16.253	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.075	0.041	19.923	0.030	0.030	0.000	0.000	0.000	0.000
9	A	22	ASN	0	-0.078	-0.054	20.437	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.863	-0.948	17.437	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	24	PHE	0	0.007	-0.003	12.388	0.050	0.050	0.000	0.000	0.000	0.000
12	A	25	GLY	0	-0.029	-0.007	18.449	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.858	-0.918	21.535	0.097	0.097	0.000	0.000	0.000	0.000
14	A	27	ASP	-1	-0.938	-0.977	22.942	0.182	0.182	0.000	0.000	0.000	0.000
15	A	28	ASP	-1	-0.802	-0.877	25.191	0.105	0.105	0.000	0.000	0.000	0.000
16	A	29	PRO	0	-0.048	-0.039	26.665	0.008	0.008	0.000	0.000	0.000	0.000
17	A	30	GLN	0	-0.118	-0.057	28.606	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	31	TYR	0	0.012	-0.010	23.727	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	32	GLN	0	-0.011	0.008	23.977	0.035	0.035	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.032	-0.025	24.306	0.017	0.017	0.000	0.000	0.000	0.000
21	A	34	ALA	0	0.068	0.035	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.024	0.026	17.038	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.877	0.929	20.892	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	37	TYR	0	0.052	-0.010	20.545	0.022	0.022	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.877	-0.942	20.799	0.079	0.079	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.792	-0.892	18.196	0.002	0.002	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.014	0.007	14.698	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	41	ILE	0	0.008	0.000	16.708	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	42	ALA	0	-0.052	-0.027	18.454	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	43	ILE	0	-0.001	-0.004	12.317	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.051	-0.038	13.944	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.935	0.990	14.975	0.163	0.163	0.000	0.000	0.000	0.000
33	A	46	GLN	0	0.015	0.009	13.276	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	47	PRO	0	-0.009	-0.013	12.799	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	48	TRP	0	0.063	0.031	7.367	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	49	VAL	0	0.007	0.025	7.894	-0.447	-0.447	0.000	0.000	0.000	0.000
37	A	50	ALA	0	-0.062	-0.031	6.351	0.087	0.087	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.021	-0.022	8.321	0.305	0.305	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.035	0.019	9.172	0.130	0.130	0.000	0.000	0.000	0.000
40	A	53	THR	0	-0.002	0.000	10.368	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	54	PRO	0	0.001	0.007	12.631	0.043	0.043	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.018	0.011	15.257	0.078	0.078	0.000	0.000	0.000	0.000
43	A	56	VAL	0	0.003	-0.003	16.801	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.003	0.015	20.291	0.029	0.029	0.000	0.000	0.000	0.000
45	A	58	GLN	0	-0.014	-0.023	23.494	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	59	ASN	0	0.006	0.015	27.028	0.017	0.017	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.009	-0.007	27.901	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.848	0.900	31.760	-0.183	-0.183	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.002	0.016	30.183	0.013	0.013	0.000	0.000	0.000	0.000
50	A	63	ARG	1	0.880	0.937	34.115	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	64	TYR	0	-0.025	-0.048	35.732	0.006	0.006	0.000	0.000	0.000	0.000
52	A	65	ASN	0	-0.003	-0.003	37.846	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.014	-0.016	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	67	VAL	0	0.010	0.036	39.729	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.806	-0.904	38.411	0.183	0.183	0.000	0.000	0.000	0.000
56	A	69	VAL	0	0.026	0.029	35.083	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.020	-0.008	35.623	0.011	0.011	0.000	0.000	0.000	0.000
58	A	71	ALA	0	0.002	-0.001	31.608	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.020	-0.018	26.801	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	73	ALA	0	0.009	0.003	25.894	0.008	0.008	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.021	-0.017	22.327	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	75	GLY	0	0.050	0.017	19.492	0.025	0.025	0.000	0.000	0.000	0.000
63	A	76	VAL	0	-0.012	0.003	16.840	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	77	SER	0	0.043	0.018	11.208	0.162	0.162	0.000	0.000	0.000	0.000
65	A	78	GLY	0	0.007	0.002	13.221	-0.173	-0.173	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.814	-0.901	12.374	0.970	0.970	0.000	0.000	0.000	0.000
67	A	80	TYR	0	-0.012	-0.003	14.922	-0.142	-0.142	0.000	0.000	0.000	0.000
68	A	81	PHE	0	0.032	-0.005	17.197	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.041	-0.023	15.748	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.030	-0.008	14.479	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	84	TYR	0	-0.046	-0.034	17.252	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	85	GLY	0	0.019	0.019	20.681	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	86	MET	0	-0.083	-0.036	22.488	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	87	THR	0	0.007	0.005	23.889	0.026	0.026	0.000	0.000	0.000	0.000
75	A	88	PHE	0	-0.039	-0.024	21.981	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.031	-0.018	27.154	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.775	-0.888	29.482	0.232	0.232	0.000	0.000	0.000	0.000
78	A	91	GLY	0	-0.012	-0.007	27.490	0.020	0.020	0.000	0.000	0.000	0.000
79	A	92	ASN	0	-0.019	-0.008	22.188	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.034	0.007	17.949	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	94	PHE	0	-0.006	-0.013	16.810	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	95	ASN	0	0.018	-0.003	15.725	0.140	0.140	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.063	0.003	7.487	0.124	0.124	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.866	-0.904	12.803	1.004	1.004	0.000	0.000	0.000	0.000
85	A	98	GLN	0	0.037	0.013	15.104	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	99	LEU	0	-0.008	0.019	11.123	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.024	-0.008	9.533	0.031	0.031	0.000	0.000	0.000	0.000
88	A	101	GLY	0	-0.015	-0.009	13.226	-0.133	-0.133	0.000	0.000	0.000	0.000
89	A	102	ARG	1	0.868	0.938	13.562	-1.202	-1.202	0.000	0.000	0.000	0.000
90	A	103	ALA	0	0.039	0.032	17.966	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.018	-0.024	20.712	0.017	0.017	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.037	-0.009	21.075	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.016	-0.019	22.864	0.033	0.033	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.008	0.028	22.752	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	108	LEU	0	0.003	0.001	25.429	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.704	-0.813	28.121	0.251	0.251	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.045	0.002	29.977	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	111	ASN	0	0.019	0.003	33.365	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	112	THR	0	0.022	-0.010	31.497	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.770	0.873	32.711	-0.221	-0.221	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.914	0.940	34.470	-0.170	-0.170	0.000	0.000	0.000	0.000
102	A	115	GLN	0	-0.044	-0.021	37.091	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.002	0.001	33.829	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	117	PHE	0	-0.051	-0.043	33.708	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	118	PRO	0	-0.019	0.005	38.554	0.000	0.000	0.000	0.000	0.000	0.000
106	A	119	HIS	0	-0.012	-0.017	41.446	0.001	0.001	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.906	0.968	38.941	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.021	0.026	39.509	0.003	0.003	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.874	-0.920	34.901	0.211	0.211	0.000	0.000	0.000	0.000
110	A	123	VAL	0	-0.047	-0.035	31.602	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	VAL	0	-0.025	-0.012	28.487	0.014	0.014	0.000	0.000	0.000	0.000
112	A	125	GLY	0	0.021	0.015	30.559	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.796	-0.872	31.595	0.217	0.217	0.000	0.000	0.000	0.000
114	A	127	VAL	0	-0.062	-0.029	31.188	0.027	0.027	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.006	0.010	29.621	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.017	-0.007	31.368	0.018	0.018	0.000	0.000	0.000	0.000
117	A	130	VAL	0	0.054	0.015	26.830	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	131	GLY	0	0.037	0.013	30.021	0.009	0.009	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.065	-0.038	31.589	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	133	MET	0	-0.034	0.003	24.622	0.009	0.009	0.000	0.000	0.000	0.000
121	A	134	PRO	0	-0.009	0.008	29.700	0.004	0.004	0.000	0.000	0.000	0.000
122	A	135	ALA	0	0.008	0.001	26.295	0.028	0.028	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.899	0.946	27.084	-0.352	-0.352	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.017	0.001	26.643	0.038	0.038	0.000	0.000	0.000	0.000
125	A	138	ILE	0	-0.017	-0.018	21.690	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.052	0.027	26.059	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.068	-0.025	26.957	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.046	0.034	25.753	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	154	LEU	0	-0.051	-0.027	32.367	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	ARG	1	0.923	0.953	26.249	-0.270	-0.270	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.005	0.005	26.804	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	157	TRP	0	0.036	0.015	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	158	LEU	0	0.010	-0.004	21.242	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	159	PRO	0	0.057	0.042	16.247	0.043	0.043	0.000	0.000	0.000	0.000
135	A	160	TYR	0	0.020	-0.007	9.802	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.072	-0.036	14.211	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.010	-0.019	16.158	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	163	MET	0	0.006	-0.002	19.443	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.021	-0.019	16.748	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.022	-0.006	19.168	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.873	0.938	22.067	-0.475	-0.475	0.000	0.000	0.000	0.000
142	A	167	VAL	0	0.009	0.025	21.514	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	168	MET	0	-0.013	0.000	24.135	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.007	0.002	27.903	0.005	0.005	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.002	-0.004	29.744	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.030	0.002	24.755	0.019	0.019	0.000	0.000	0.000	0.000
147	A	172	TRP	0	-0.024	-0.012	23.853	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.018	-0.003	18.240	0.044	0.044	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.051	-0.043	18.551	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	175	SER	0	0.056	0.005	14.467	0.059	0.059	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.036	-0.022	12.441	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.012	0.013	7.462	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	178	VAL	0	-0.029	-0.015	8.478	0.046	0.046	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.888	0.938	1.903	-27.409	-27.801	6.291	-2.938	-2.961	0.039
155	A	180	VAL	0	0.008	0.004	2.896	-1.647	-0.423	0.131	-0.499	-0.856	0.001
156	A	181	LYS	1	0.822	0.912	4.436	0.041	0.247	-0.001	-0.017	-0.188	0.000
157	A	182	GLU	-1	-0.921	-0.971	5.929	-2.545	-2.545	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.071	0.035	6.767	0.511	0.511	0.000	0.000	0.000	0.000
159	A	184	PHE	0	-0.077	-0.042	7.226	0.455	0.455	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.829	-0.906	6.183	-1.814	-1.814	0.000	0.000	0.000	0.000
161	A	186	SER	0	0.003	-0.030	2.618	-0.158	0.358	0.209	-0.249	-0.477	-0.001
162	A	187	ALA	0	0.048	0.045	4.637	0.218	0.230	-0.001	-0.008	-0.003	0.000
163	A	188	GLU	-1	-0.768	-0.875	7.767	-0.505	-0.505	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.006	0.019	6.544	0.155	0.155	0.000	0.000	0.000	0.000
165	A	190	GLU	-1	-0.749	-0.849	7.443	-0.757	-0.757	0.000	0.000	0.000	0.000
166	A	191	GLN	0	0.025	0.024	9.047	0.335	0.335	0.000	0.000	0.000	0.000
167	A	192	GLN	0	-0.089	-0.056	11.801	0.153	0.153	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.003	0.009	9.518	0.147	0.147	0.000	0.000	0.000	0.000
169	A	194	THR	0	-0.002	-0.012	12.663	0.169	0.169	0.000	0.000	0.000	0.000
170	A	195	ARG	1	0.782	0.861	14.659	0.650	0.650	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.037	-0.010	15.460	0.059	0.059	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.001	-0.003	14.622	0.060	0.060	0.000	0.000	0.000	0.000
173	A	198	SER	0	-0.004	-0.009	18.147	0.038	0.038	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.004	0.000	20.543	0.027	0.027	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.803	0.880	19.589	0.056	0.056	0.000	0.000	0.000	0.000
176	A	201	HIS	1	0.756	0.876	20.658	0.024	0.024	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.009	0.011	24.181	0.015	0.015	0.000	0.000	0.000	0.000
178	A	203	LYS	1	0.853	0.917	24.267	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	204	LYS	1	0.841	0.919	17.624	0.070	0.070	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.797	-0.882	21.899	0.030	0.030	0.000	0.000	0.000	0.000
181	A	206	PHE	0	-0.017	-0.004	15.517	0.032	0.032	0.000	0.000	0.000	0.000
182	A	207	PHE	0	0.012	0.027	14.679	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	208	THR	0	-0.043	-0.051	10.402	0.112	0.112	0.000	0.000	0.000	0.000
184	A	209	TRP	0	0.037	0.011	8.626	0.127	0.127	0.000	0.000	0.000	0.000
185	A	210	ASN	0	-0.058	-0.047	4.204	-1.453	-1.368	-0.001	-0.019	-0.065	0.000
186	A	211	MET	0	-0.019	0.003	2.747	-4.923	-2.914	0.304	-1.074	-1.239	-0.012

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