FMO DATABASE

FMODB ID: 43V6N

Calculation Name: 4C47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C47

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZL65

Base Structure: X-ray

Registration Date: 2023-06-19

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674107.02924
FMO2-HF: Nuclear repulsion	1598163.902585
FMO2-HF: Total energy	-75943.126655
FMO2-MP2: Total energy	-76166.942545

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:23:ASP)

Summations of interaction energy for fragment #1(A:23: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.
-17.004	-10.68	0.92	-3.453	-3.791	0.029

Interaction energy analysis for fragmet #1(A:23:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.848 / q_NPA : -0.917

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	25	PHE	0	-0.039	-0.019	2.536	-24.267	-18.036	0.920	-3.398	-3.753	0.029
4	A	26	ALA	0	-0.009	-0.001	4.131	-0.793	-0.700	0.000	-0.055	-0.038	0.000
5	A	27	ASP	-1	-0.784	-0.892	6.718	28.374	28.374	0.000	0.000	0.000	0.000
6	A	28	LYS	1	0.822	0.889	7.465	-23.802	-23.802	0.000	0.000	0.000	0.000
7	A	29	HIS	0	-0.047	-0.036	10.399	-1.672	-1.672	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.026	0.005	9.939	-1.487	-1.487	0.000	0.000	0.000	0.000
9	A	31	VAL	0	-0.006	-0.012	10.790	-1.364	-1.364	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.857	-0.920	13.279	16.256	16.256	0.000	0.000	0.000	0.000
11	A	33	GLU	-1	-0.873	-0.911	14.865	14.899	14.899	0.000	0.000	0.000	0.000
12	A	34	MET	0	-0.046	-0.027	13.901	-0.529	-0.529	0.000	0.000	0.000	0.000
13	A	35	LYS	1	0.946	0.989	17.046	-16.147	-16.147	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.771	-0.875	19.330	12.182	12.182	0.000	0.000	0.000	0.000
15	A	37	GLN	0	0.018	0.010	20.221	-0.520	-0.520	0.000	0.000	0.000	0.000
16	A	38	GLN	0	-0.007	0.001	20.889	-0.326	-0.326	0.000	0.000	0.000	0.000
17	A	39	LYS	1	0.805	0.880	22.693	-13.297	-13.297	0.000	0.000	0.000	0.000
18	A	40	GLU	-1	-0.875	-0.911	24.985	10.565	10.565	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.041	-0.032	21.955	-0.446	-0.446	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.843	-0.912	26.702	9.855	9.855	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.043	-0.025	28.624	-0.513	-0.513	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.840	0.904	27.712	-10.647	-10.647	0.000	0.000	0.000	0.000
23	A	45	ILE	0	0.028	0.020	28.250	-0.337	-0.337	0.000	0.000	0.000	0.000
24	A	46	ASN	0	-0.035	-0.031	32.019	-0.540	-0.540	0.000	0.000	0.000	0.000
25	A	47	LEU	0	-0.053	-0.017	34.648	-0.331	-0.331	0.000	0.000	0.000	0.000
26	A	48	LEU	0	0.017	0.000	33.149	-0.290	-0.290	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.827	-0.901	35.606	8.122	8.122	0.000	0.000	0.000	0.000
28	A	50	LYS	1	0.849	0.932	38.238	-7.442	-7.442	0.000	0.000	0.000	0.000
29	A	51	GLN	0	-0.030	-0.029	38.695	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	52	GLN	0	0.007	-0.006	40.419	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.893	0.942	39.387	-7.949	-7.949	0.000	0.000	0.000	0.000
32	A	54	GLU	-1	-0.842	-0.912	44.393	6.588	6.588	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.039	-0.022	42.531	-0.202	-0.202	0.000	0.000	0.000	0.000
34	A	56	GLU	-1	-0.861	-0.915	45.648	6.526	6.526	0.000	0.000	0.000	0.000
35	A	57	ALA	0	-0.008	-0.003	47.870	-0.164	-0.164	0.000	0.000	0.000	0.000
36	A	58	LYS	1	0.836	0.900	48.030	-6.498	-6.498	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.046	0.023	47.977	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	60	ASN	0	0.021	0.015	51.891	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.048	-0.013	53.769	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	62	LEU	0	0.012	0.003	53.457	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	63	GLU	-1	-0.851	-0.916	54.150	5.651	5.651	0.000	0.000	0.000	0.000
42	A	64	LYS	1	0.862	0.915	56.180	-5.644	-5.644	0.000	0.000	0.000	0.000
43	A	65	GLN	0	0.010	0.015	58.993	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	66	GLN	0	0.023	0.013	58.054	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.031	0.015	61.764	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	68	THR	0	-0.024	-0.024	63.709	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	69	ILE	0	0.028	0.021	63.075	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	70	ILE	0	0.012	0.027	63.268	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	71	ASN	0	-0.005	-0.006	67.347	-0.136	-0.136	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.007	-0.011	69.566	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	73	THR	0	0.003	-0.019	69.003	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.965	0.985	71.110	-4.454	-4.454	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.835	0.918	73.453	-4.339	-4.339	0.000	0.000	0.000	0.000
54	A	76	VAL	0	0.031	0.018	74.274	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	77	THR	0	0.041	0.015	74.050	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	78	GLU	-1	-0.808	-0.881	76.921	3.777	3.777	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.036	-0.017	79.618	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.042	0.015	78.626	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	81	GLY	0	0.044	0.031	80.916	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	82	ARG	1	0.825	0.887	82.138	-3.853	-3.853	0.000	0.000	0.000	0.000
61	A	83	VAL	0	-0.022	-0.005	84.735	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.789	-0.872	83.289	3.750	3.750	0.000	0.000	0.000	0.000
63	A	85	ARG	1	0.819	0.887	83.434	-3.767	-3.767	0.000	0.000	0.000	0.000
64	A	86	LYS	1	0.945	0.972	88.227	-3.512	-3.512	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.014	0.008	87.161	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	88	ARG	1	0.834	0.896	84.400	-3.700	-3.700	0.000	0.000	0.000	0.000
67	A	89	LEU	0	-0.093	-0.031	91.779	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	90	PHE	0	-0.027	-0.003	94.535	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	91	ASP	-1	-0.885	-0.937	91.010	3.456	3.456	0.000	0.000	0.000	0.000
70	A	92	TYR	0	-0.068	-0.056	91.023	0.007	0.007	0.000	0.000	0.000	0.000
71	A	93	THR	0	-0.007	-0.016	96.836	0.012	0.012	0.000	0.000	0.000	0.000
72	A	94	GLU	-1	-0.836	-0.887	92.291	3.450	3.450	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.018	0.001	97.142	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.738	-0.847	99.003	3.186	3.186	0.000	0.000	0.000	0.000
75	A	97	PRO	0	0.021	0.018	100.794	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	98	SER	0	-0.023	-0.021	102.844	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	99	GLN	0	-0.076	-0.041	102.272	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	100	THR	0	-0.021	-0.017	103.554	0.014	0.014	0.000	0.000	0.000	0.000
79	A	101	HIS	0	0.004	0.002	106.099	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	102	TYR	0	0.005	0.003	109.053	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	103	PHE	0	-0.040	-0.013	104.204	0.031	0.031	0.000	0.000	0.000	0.000
82	A	104	ILE	0	0.018	0.004	103.677	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	105	ILE	0	0.026	0.026	100.748	0.033	0.033	0.000	0.000	0.000	0.000
84	A	106	ASN	0	0.009	-0.003	101.040	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	107	ASN	0	0.072	0.028	98.400	0.009	0.009	0.000	0.000	0.000	0.000
86	A	108	GLY	0	-0.010	0.001	98.637	0.026	0.026	0.000	0.000	0.000	0.000
87	A	109	ASN	0	-0.109	-0.052	99.965	0.001	0.001	0.000	0.000	0.000	0.000
88	A	110	ILE	0	0.058	0.027	102.733	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	111	GLY	0	-0.010	0.002	103.767	0.033	0.033	0.000	0.000	0.000	0.000
90	A	112	LEU	0	0.008	0.003	105.780	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.007	-0.008	106.608	0.030	0.030	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.041	0.017	108.737	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.789	0.879	109.691	-2.737	-2.737	0.000	0.000	0.000	0.000
94	A	116	ILE	0	0.002	0.001	105.855	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	117	LEU	0	-0.063	-0.021	110.529	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	118	SER	0	-0.045	-0.050	112.570	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	119	ILE	0	-0.015	-0.021	106.619	0.025	0.025	0.000	0.000	0.000	0.000
98	A	120	GLU	-1	-0.767	-0.848	110.006	2.808	2.808	0.000	0.000	0.000	0.000
99	A	121	PRO	0	-0.036	-0.027	108.995	0.033	0.033	0.000	0.000	0.000	0.000
100	A	122	ILE	0	-0.019	-0.002	107.194	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	123	ASP	-1	-0.825	-0.914	107.294	3.000	3.000	0.000	0.000	0.000	0.000
102	A	124	ASN	0	-0.013	0.001	100.669	0.026	0.026	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.009	0.008	103.582	0.032	0.032	0.000	0.000	0.000	0.000
104	A	126	SER	0	0.002	-0.020	104.453	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	127	VAL	0	-0.021	-0.014	106.587	0.013	0.013	0.000	0.000	0.000	0.000
106	A	128	ILE	0	-0.010	0.011	104.480	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	129	HIS	0	0.053	0.046	108.954	0.004	0.004	0.000	0.000	0.000	0.000
108	A	130	LEU	0	-0.022	-0.022	108.270	0.013	0.013	0.000	0.000	0.000	0.000
109	A	131	ASP	-1	-0.764	-0.842	112.267	2.726	2.726	0.000	0.000	0.000	0.000
110	A	132	LEU	0	-0.005	-0.007	107.834	0.031	0.031	0.000	0.000	0.000	0.000
111	A	133	VAL	0	0.000	0.006	111.167	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	134	ASN	0	0.024	0.006	110.805	0.057	0.057	0.000	0.000	0.000	0.000
113	A	135	LEU	0	-0.042	-0.024	107.773	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.018	0.000	107.503	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	137	SER	0	-0.029	-0.025	111.564	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	138	ILE	0	0.023	0.011	110.606	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	139	PRO	0	0.001	0.001	113.303	0.023	0.023	0.000	0.000	0.000	0.000
118	A	140	VAL	0	-0.014	0.008	109.148	0.019	0.019	0.000	0.000	0.000	0.000
119	A	141	SER	0	0.010	-0.020	110.950	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	142	ASN	0	-0.025	-0.009	108.323	0.004	0.004	0.000	0.000	0.000	0.000
121	A	143	LEU	0	0.010	0.025	105.632	0.033	0.033	0.000	0.000	0.000	0.000
122	A	144	ALA	0	0.043	0.043	103.041	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	145	PHE	0	-0.003	-0.002	101.983	0.024	0.024	0.000	0.000	0.000	0.000
124	A	146	ASN	0	-0.021	0.002	96.603	0.004	0.004	0.000	0.000	0.000	0.000
125	A	147	MET	0	0.001	-0.007	98.446	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.021	-0.025	92.994	0.034	0.034	0.000	0.000	0.000	0.000
127	A	149	TRP	0	-0.017	-0.009	96.455	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.034	0.008	95.361	0.031	0.031	0.000	0.000	0.000	0.000
129	A	151	THR	0	0.055	0.026	93.296	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.850	0.918	94.680	-3.244	-3.244	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.923	0.978	87.721	-3.542	-3.542	0.000	0.000	0.000	0.000
132	A	154	PRO	0	-0.010	0.010	87.311	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	155	SER	0	0.021	-0.005	87.918	0.001	0.001	0.000	0.000	0.000	0.000
134	A	156	GLU	-1	-0.848	-0.911	81.277	3.894	3.894	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.026	-0.004	80.104	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.870	0.925	79.282	-3.863	-3.863	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.798	-0.901	80.511	3.789	3.789	0.000	0.000	0.000	0.000
138	A	160	LEU	0	-0.026	0.003	82.907	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	161	PRO	0	-0.029	-0.019	80.057	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.926	0.947	80.084	-3.868	-3.868	0.000	0.000	0.000	0.000
141	A	163	TRP	0	0.027	0.008	85.066	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	164	LYS	1	0.948	0.965	82.475	-3.802	-3.802	0.000	0.000	0.000	0.000
143	A	165	GLN	0	-0.040	-0.019	82.075	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	166	LEU	0	-0.022	-0.002	87.361	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	167	LEU	0	-0.090	-0.017	90.416	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	168	LEU	0	-0.004	0.014	92.637	0.012	0.012	0.000	0.000	0.000	0.000
147	A	169	ASN	0	0.015	-0.020	93.917	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	170	THR	0	-0.028	-0.007	96.009	0.000	0.000	0.000	0.000	0.000	0.000
149	A	171	LYS	1	0.865	0.931	97.181	-3.212	-3.212	0.000	0.000	0.000	0.000
150	A	172	MET	0	-0.039	-0.017	100.221	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.841	-0.936	103.183	3.086	3.086	0.000	0.000	0.000	0.000
152	A	174	SER	0	-0.083	-0.059	105.467	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	175	THR	0	0.035	0.012	109.059	0.013	0.013	0.000	0.000	0.000	0.000
154	A	176	ILE	0	-0.044	-0.016	111.534	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	177	GLU	-1	-0.838	-0.902	112.296	2.752	2.752	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.051	-0.027	110.286	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	179	LEU	0	0.078	0.027	114.228	0.011	0.011	0.000	0.000	0.000	0.000
158	A	180	PRO	0	-0.003	0.000	115.336	0.009	0.009	0.000	0.000	0.000	0.000
159	A	181	GLY	0	-0.022	-0.005	115.397	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	182	ALA	0	-0.019	-0.010	116.989	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	183	TRP	0	-0.028	-0.029	112.542	0.031	0.031	0.000	0.000	0.000	0.000
162	A	184	THR	0	-0.009	-0.004	114.884	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	185	ASN	0	-0.057	-0.034	114.492	0.025	0.025	0.000	0.000	0.000	0.000
164	A	186	VAL	0	0.002	-0.004	109.540	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	THR	0	0.007	0.000	110.713	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	188	LEU	0	-0.013	-0.011	104.543	0.018	0.018	0.000	0.000	0.000	0.000
167	A	189	THR	0	0.001	-0.007	106.308	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.028	-0.006	101.853	0.026	0.026	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.854	0.898	102.402	-3.019	-3.019	0.000	0.000	0.000	0.000
170	A	192	GLY	0	0.021	0.003	99.454	0.031	0.031	0.000	0.000	0.000	0.000
171	A	193	VAL	0	-0.015	-0.005	98.333	0.031	0.031	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.019	0.028	101.048	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	195	PRO	0	0.071	0.024	103.360	0.031	0.031	0.000	0.000	0.000	0.000
174	A	196	ASN	0	-0.006	0.016	102.889	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	ASN	0	-0.054	-0.039	99.423	0.034	0.034	0.000	0.000	0.000	0.000
176	A	198	LEU	0	0.000	0.007	99.404	0.043	0.043	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.874	0.931	98.499	-3.129	-3.129	0.000	0.000	0.000	0.000
178	A	200	TYR	0	-0.094	-0.078	93.169	0.033	0.033	0.000	0.000	0.000	0.000
179	A	201	LEU	0	0.020	0.009	97.684	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	202	LYS	1	0.817	0.913	91.344	-3.433	-3.433	0.000	0.000	0.000	0.000
181	A	203	ILE	0	0.018	0.005	97.411	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	204	GLY	0	0.065	0.023	97.860	0.011	0.011	0.000	0.000	0.000	0.000
183	A	205	ILE	0	-0.037	-0.006	98.905	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	206	ASP	-1	-0.805	-0.895	98.425	3.262	3.262	0.000	0.000	0.000	0.000
185	A	207	MET	0	0.017	0.006	99.632	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.956	-0.956	98.344	3.209	3.209	0.000	0.000	0.000	0.000
187	A	209	ASN	0	-0.042	-0.029	100.936	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	210	VAL	0	-0.019	0.004	104.409	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	211	ILE	0	-0.031	-0.009	106.382	0.003	0.003	0.000	0.000	0.000	0.000
190	A	212	PHE	0	0.005	-0.013	105.387	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	213	ASP	-1	-0.951	-0.969	111.042	2.732	2.732	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASP)