FMO DATABASE

FMODB ID: Q1GMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1673460.334241
FMO2-HF: Nuclear repulsion	1597518.977628
FMO2-HF: Total energy	-75941.356613
FMO2-MP2: Total energy	-76165.236997

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.
-16.969	-10.648	2.656	-3.984	-4.994	0.038

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 : -0.873 / q_NPA : -0.943

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	-0.057	-0.026	2.024	-27.713	-22.123	2.601	-3.578	-4.613	0.041
4	A	26	ALA	0	-0.008	0.000	3.316	1.240	1.971	0.055	-0.406	-0.381	-0.003
5	A	27	ASP	-1	-0.821	-0.928	6.030	31.211	31.211	0.000	0.000	0.000	0.000
6	A	28	LYS	1	0.947	0.968	6.977	-26.220	-26.220	0.000	0.000	0.000	0.000
7	A	29	HIS	0	0.007	0.009	10.080	-1.551	-1.551	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.036	0.028	10.270	-1.607	-1.607	0.000	0.000	0.000	0.000
9	A	31	VAL	0	0.004	-0.006	10.640	-1.535	-1.535	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.983	-0.993	12.841	15.715	15.715	0.000	0.000	0.000	0.000
11	A	33	GLU	-1	-0.890	-0.939	15.302	15.121	15.121	0.000	0.000	0.000	0.000
12	A	34	MET	0	-0.042	-0.023	14.240	-0.627	-0.627	0.000	0.000	0.000	0.000
13	A	35	LYS	1	0.936	0.971	16.982	-15.805	-15.805	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.880	-0.946	18.841	12.800	12.800	0.000	0.000	0.000	0.000
15	A	37	GLN	0	0.014	0.007	20.115	-0.326	-0.326	0.000	0.000	0.000	0.000
16	A	38	GLN	0	-0.029	-0.012	20.227	-0.558	-0.558	0.000	0.000	0.000	0.000
17	A	39	LYS	1	0.937	0.964	22.606	-13.360	-13.360	0.000	0.000	0.000	0.000
18	A	40	GLU	-1	-0.940	-0.962	24.896	10.898	10.898	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.069	-0.052	23.345	-0.375	-0.375	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.877	-0.927	26.775	10.339	10.339	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.036	-0.008	28.581	-0.557	-0.557	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.922	0.945	28.238	-10.715	-10.715	0.000	0.000	0.000	0.000
23	A	45	ILE	0	0.041	0.027	28.604	-0.357	-0.357	0.000	0.000	0.000	0.000
24	A	46	ASN	0	0.008	0.004	31.996	-0.568	-0.568	0.000	0.000	0.000	0.000
25	A	47	LEU	0	-0.093	-0.035	34.679	-0.341	-0.341	0.000	0.000	0.000	0.000
26	A	48	LEU	0	0.007	-0.007	33.359	-0.294	-0.294	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.897	-0.937	35.075	8.549	8.549	0.000	0.000	0.000	0.000
28	A	50	LYS	1	0.913	0.955	38.280	-7.823	-7.823	0.000	0.000	0.000	0.000
29	A	51	GLN	0	0.001	-0.020	39.548	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	52	GLN	0	0.029	0.026	40.405	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.980	0.987	40.847	-7.760	-7.760	0.000	0.000	0.000	0.000
32	A	54	GLU	-1	-0.967	-0.980	44.516	6.692	6.692	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.047	-0.036	43.727	-0.196	-0.196	0.000	0.000	0.000	0.000
34	A	56	GLU	-1	-0.893	-0.928	46.308	6.447	6.447	0.000	0.000	0.000	0.000
35	A	57	ALA	0	-0.018	-0.013	48.085	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	58	LYS	1	0.913	0.942	48.974	-6.484	-6.484	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.055	0.037	48.225	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	60	ASN	0	0.027	0.015	51.551	-0.255	-0.255	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.057	-0.031	54.219	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.006	-0.003	53.366	-0.133	-0.133	0.000	0.000	0.000	0.000
41	A	63	GLU	-1	-0.887	-0.931	53.841	5.706	5.706	0.000	0.000	0.000	0.000
42	A	64	LYS	1	0.918	0.953	57.293	-5.613	-5.613	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.008	-0.017	59.724	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	66	GLN	0	0.037	0.028	58.840	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.028	0.018	61.927	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	68	THR	0	-0.030	-0.021	63.883	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	69	ILE	0	0.031	0.018	63.156	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	70	ILE	0	0.015	0.046	63.241	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	71	ASN	0	-0.012	-0.005	67.318	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	72	THR	0	-0.005	-0.015	69.754	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	73	THR	0	0.010	-0.027	68.927	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.973	1.001	71.453	-4.468	-4.468	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.901	0.954	73.308	-4.341	-4.341	0.000	0.000	0.000	0.000
54	A	76	VAL	0	0.033	0.020	74.081	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.047	-0.038	73.873	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	78	GLU	-1	-0.917	-0.964	76.850	3.856	3.856	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.039	-0.020	79.372	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.016	0.003	78.423	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	81	GLY	0	0.055	0.037	80.932	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	82	ARG	1	0.856	0.930	82.502	-3.868	-3.868	0.000	0.000	0.000	0.000
61	A	83	VAL	0	-0.001	-0.005	84.663	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.781	-0.885	83.349	3.751	3.751	0.000	0.000	0.000	0.000
63	A	85	ARG	1	0.914	0.942	85.138	-3.712	-3.712	0.000	0.000	0.000	0.000
64	A	86	LYS	1	0.926	0.959	88.282	-3.529	-3.529	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.009	-0.004	88.431	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	88	ARG	1	0.822	0.929	84.850	-3.701	-3.701	0.000	0.000	0.000	0.000
67	A	89	LEU	0	-0.084	-0.037	91.769	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	90	PHE	0	-0.019	0.002	94.729	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	91	ASP	-1	-0.889	-0.929	91.549	3.460	3.460	0.000	0.000	0.000	0.000
70	A	92	TYR	0	-0.056	-0.045	90.591	0.006	0.006	0.000	0.000	0.000	0.000
71	A	93	THR	0	0.011	-0.014	96.599	0.017	0.017	0.000	0.000	0.000	0.000
72	A	94	GLU	-1	-0.913	-0.910	92.771	3.449	3.449	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.006	0.006	97.332	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.763	-0.852	99.291	3.201	3.201	0.000	0.000	0.000	0.000
75	A	97	PRO	0	0.009	0.003	100.678	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	98	SER	0	-0.047	-0.050	102.493	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	99	GLN	0	-0.068	-0.034	102.264	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	100	THR	0	-0.013	-0.004	103.467	0.013	0.013	0.000	0.000	0.000	0.000
79	A	101	HIS	0	-0.011	0.014	106.111	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	102	TYR	0	0.023	-0.002	108.818	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	103	PHE	0	-0.019	-0.008	103.825	0.032	0.032	0.000	0.000	0.000	0.000
82	A	104	ILE	0	0.016	0.004	103.711	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	105	ILE	0	0.016	0.036	101.040	0.037	0.037	0.000	0.000	0.000	0.000
84	A	106	ASN	0	0.003	-0.010	101.103	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	107	ASN	0	0.118	0.048	98.356	0.008	0.008	0.000	0.000	0.000	0.000
86	A	108	GLY	0	-0.020	0.001	98.484	0.029	0.029	0.000	0.000	0.000	0.000
87	A	109	ASN	0	-0.121	-0.061	100.157	0.002	0.002	0.000	0.000	0.000	0.000
88	A	110	ILE	0	0.072	0.033	102.836	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	111	GLY	0	-0.021	-0.006	103.986	0.030	0.030	0.000	0.000	0.000	0.000
90	A	112	LEU	0	0.013	0.007	105.871	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	113	ALA	0	0.004	0.000	106.697	0.029	0.029	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.022	0.008	108.501	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.805	0.898	109.304	-2.742	-2.742	0.000	0.000	0.000	0.000
94	A	116	ILE	0	-0.014	-0.010	106.053	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	117	LEU	0	-0.049	-0.015	110.687	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	118	SER	0	0.007	0.000	112.541	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	119	ILE	0	-0.028	-0.013	106.734	0.022	0.022	0.000	0.000	0.000	0.000
98	A	120	GLU	-1	-0.875	-0.953	109.942	2.799	2.799	0.000	0.000	0.000	0.000
99	A	121	PRO	0	-0.037	-0.012	108.753	0.036	0.036	0.000	0.000	0.000	0.000
100	A	122	ILE	0	0.002	0.001	106.941	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	123	ASP	-1	-0.884	-0.950	107.676	2.983	2.983	0.000	0.000	0.000	0.000
102	A	124	ASN	0	-0.015	-0.006	100.713	0.029	0.029	0.000	0.000	0.000	0.000
103	A	125	GLY	0	-0.005	0.008	103.061	0.040	0.040	0.000	0.000	0.000	0.000
104	A	126	SER	0	-0.021	-0.034	104.267	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	127	VAL	0	-0.024	-0.014	106.396	0.014	0.014	0.000	0.000	0.000	0.000
106	A	128	ILE	0	-0.011	0.009	104.516	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	129	HIS	0	0.043	0.032	108.992	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	130	LEU	0	-0.029	-0.024	108.004	0.009	0.009	0.000	0.000	0.000	0.000
109	A	131	ASP	-1	-0.761	-0.864	111.985	2.740	2.740	0.000	0.000	0.000	0.000
110	A	132	LEU	0	-0.014	-0.020	107.742	0.030	0.030	0.000	0.000	0.000	0.000
111	A	133	VAL	0	0.011	0.013	111.208	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	134	ASN	0	0.025	0.012	110.906	0.057	0.057	0.000	0.000	0.000	0.000
113	A	135	LEU	0	-0.038	-0.030	107.696	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.032	-0.008	107.592	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	137	SER	0	-0.003	-0.011	111.713	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	138	ILE	0	0.006	0.007	110.795	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	139	PRO	0	0.021	0.007	113.335	0.022	0.022	0.000	0.000	0.000	0.000
118	A	140	VAL	0	-0.018	0.009	109.051	0.021	0.021	0.000	0.000	0.000	0.000
119	A	141	SER	0	0.048	0.016	110.789	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	142	ASN	0	-0.024	-0.015	108.407	0.007	0.007	0.000	0.000	0.000	0.000
121	A	143	LEU	0	0.030	0.030	105.256	0.030	0.030	0.000	0.000	0.000	0.000
122	A	144	ALA	0	0.059	0.041	102.164	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	145	PHE	0	-0.016	-0.010	101.931	0.024	0.024	0.000	0.000	0.000	0.000
124	A	146	ASN	0	-0.004	0.004	96.305	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	147	MET	0	0.014	0.000	98.630	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.032	-0.028	92.891	0.036	0.036	0.000	0.000	0.000	0.000
127	A	149	TRP	0	-0.013	-0.001	96.293	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.025	0.005	95.527	0.025	0.025	0.000	0.000	0.000	0.000
129	A	151	THR	0	0.053	0.024	93.329	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.864	0.923	94.365	-3.266	-3.266	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.954	0.981	88.152	-3.541	-3.541	0.000	0.000	0.000	0.000
132	A	154	PRO	0	-0.011	0.011	87.140	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	155	SER	0	0.026	0.001	87.604	0.004	0.004	0.000	0.000	0.000	0.000
134	A	156	GLU	-1	-0.928	-0.950	81.423	3.901	3.901	0.000	0.000	0.000	0.000
135	A	157	ALA	0	0.024	-0.008	80.228	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.938	0.969	79.024	-3.928	-3.928	0.000	0.000	0.000	0.000
137	A	159	ASP	-1	-0.874	-0.948	80.365	3.794	3.794	0.000	0.000	0.000	0.000
138	A	160	LEU	0	-0.016	-0.009	82.683	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	161	PRO	0	-0.029	-0.022	79.917	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.990	0.988	79.470	-3.906	-3.906	0.000	0.000	0.000	0.000
141	A	163	TRP	0	0.035	0.026	84.844	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	164	LYS	1	0.943	0.965	82.078	-3.832	-3.832	0.000	0.000	0.000	0.000
143	A	165	GLN	0	-0.040	-0.018	81.858	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	166	LEU	0	-0.021	-0.004	87.252	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	167	LEU	0	-0.091	-0.018	90.316	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	168	LEU	0	0.006	0.020	92.424	0.012	0.012	0.000	0.000	0.000	0.000
147	A	169	ASN	0	-0.024	-0.030	93.794	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	170	THR	0	-0.022	-0.007	95.945	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	171	LYS	1	0.941	0.979	96.811	-3.236	-3.236	0.000	0.000	0.000	0.000
150	A	172	MET	0	-0.044	-0.012	100.224	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	173	ASP	-1	-0.860	-0.928	103.880	3.081	3.081	0.000	0.000	0.000	0.000
152	A	174	SER	0	-0.093	-0.046	105.715	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	175	THR	0	0.015	-0.003	109.043	0.012	0.012	0.000	0.000	0.000	0.000
154	A	176	ILE	0	-0.029	-0.018	111.554	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	177	GLU	-1	-0.899	-0.940	112.330	2.747	2.747	0.000	0.000	0.000	0.000
156	A	178	LEU	0	-0.056	-0.027	110.301	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	179	LEU	0	0.064	0.014	114.324	0.010	0.010	0.000	0.000	0.000	0.000
158	A	180	PRO	0	-0.031	-0.019	115.348	0.010	0.010	0.000	0.000	0.000	0.000
159	A	181	GLY	0	-0.012	0.006	115.567	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	182	ALA	0	-0.026	-0.010	117.268	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	183	TRP	0	-0.041	-0.030	112.247	0.027	0.027	0.000	0.000	0.000	0.000
162	A	184	THR	0	0.001	-0.006	114.698	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	185	ASN	0	0.009	0.004	114.396	0.042	0.042	0.000	0.000	0.000	0.000
164	A	186	VAL	0	-0.002	0.006	109.283	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	THR	0	0.000	0.001	110.564	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	188	LEU	0	-0.012	-0.006	104.568	0.018	0.018	0.000	0.000	0.000	0.000
167	A	189	THR	0	-0.004	-0.024	105.756	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.009	0.012	101.709	0.027	0.027	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.917	0.942	101.880	-3.032	-3.032	0.000	0.000	0.000	0.000
170	A	192	GLY	0	0.007	-0.013	99.265	0.032	0.032	0.000	0.000	0.000	0.000
171	A	193	VAL	0	0.008	0.006	98.113	0.027	0.027	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.023	0.059	100.853	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	195	PRO	0	0.142	0.052	102.948	0.030	0.030	0.000	0.000	0.000	0.000
174	A	196	ASN	0	-0.025	-0.010	103.005	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	197	ASN	0	-0.087	-0.058	98.992	0.043	0.043	0.000	0.000	0.000	0.000
176	A	198	LEU	0	-0.025	-0.006	99.131	0.044	0.044	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.924	0.962	97.969	-3.170	-3.170	0.000	0.000	0.000	0.000
178	A	200	TYR	0	-0.139	-0.123	93.011	0.024	0.024	0.000	0.000	0.000	0.000
179	A	201	LEU	0	0.045	0.021	97.557	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	202	LYS	1	0.907	0.976	90.820	-3.462	-3.462	0.000	0.000	0.000	0.000
181	A	203	ILE	0	0.010	-0.004	97.259	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	204	GLY	0	0.045	0.010	97.870	0.010	0.010	0.000	0.000	0.000	0.000
183	A	205	ILE	0	-0.030	-0.006	98.913	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	206	ASP	-1	-0.885	-0.951	98.285	3.273	3.273	0.000	0.000	0.000	0.000
185	A	207	MET	0	-0.004	-0.016	99.537	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.944	-0.937	98.415	3.221	3.221	0.000	0.000	0.000	0.000
187	A	209	ASN	0	-0.032	-0.027	101.087	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	210	VAL	0	0.010	0.011	104.365	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	211	ILE	0	-0.044	-0.016	106.383	0.003	0.003	0.000	0.000	0.000	0.000
190	A	212	PHE	0	-0.019	-0.024	105.788	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	213	ASP	-1	-0.943	-0.962	111.122	2.744	2.744	0.000	0.000	0.000	0.000

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