FMO DATABASE

FMODB ID: 49MQN

Calculation Name: 4Q7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYC3

Base Structure: X-ray

Registration Date: 2023-09-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2079860.658129
FMO2-HF: Nuclear repulsion	2005708.99004
FMO2-HF: Total energy	-74151.668088
FMO2-MP2: Total energy	-74370.689339

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:353:ASN)

Summations of interaction energy for fragment #1(A:353: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.
-1.66	0.717	0	-1.041	-1.334	0.002

Interaction energy analysis for fragmet #1(A:353:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.003

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	355	SER	0	-0.010	-0.015	3.502	-0.835	1.201	0.001	-0.965	-1.071	0.002
4	A	356	VAL	0	0.028	0.017	4.822	-0.342	-0.274	-0.001	-0.009	-0.058	0.000
5	A	357	LYS	1	0.891	0.948	7.482	-0.318	-0.318	0.000	0.000	0.000	0.000
6	A	358	PRO	0	0.048	0.033	9.271	0.051	0.051	0.000	0.000	0.000	0.000
7	A	359	GLY	0	-0.040	-0.003	12.311	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	360	SER	0	-0.035	-0.034	11.500	0.010	0.010	0.000	0.000	0.000	0.000
9	A	361	LEU	0	0.007	0.006	14.025	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	362	VAL	0	-0.017	-0.012	10.642	0.070	0.070	0.000	0.000	0.000	0.000
11	A	363	ALA	0	0.014	0.022	13.727	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	364	VAL	0	-0.031	-0.027	13.833	0.126	0.126	0.000	0.000	0.000	0.000
13	A	365	LEU	0	0.020	0.020	15.002	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	366	GLY	0	0.044	0.014	15.742	0.048	0.048	0.000	0.000	0.000	0.000
15	A	367	GLU	-1	-0.830	-0.914	18.110	0.193	0.193	0.000	0.000	0.000	0.000
16	A	368	THR	0	-0.030	-0.022	20.616	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	369	GLY	0	0.004	0.030	20.308	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	370	SER	0	0.029	0.006	20.752	0.021	0.021	0.000	0.000	0.000	0.000
19	A	371	GLY	0	0.076	0.042	19.016	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	372	LYS	1	0.805	0.883	19.754	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	373	SER	0	-0.074	-0.037	21.704	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	374	THR	0	-0.059	-0.028	16.256	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	375	LEU	0	-0.011	0.001	14.724	0.008	0.008	0.000	0.000	0.000	0.000
24	A	376	MET	0	0.017	0.001	16.117	0.026	0.026	0.000	0.000	0.000	0.000
25	A	377	ASN	0	-0.039	-0.023	16.445	0.002	0.002	0.000	0.000	0.000	0.000
26	A	378	LEU	0	-0.008	-0.006	10.722	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	379	ILE	0	0.028	0.034	12.463	0.021	0.021	0.000	0.000	0.000	0.000
28	A	380	PRO	0	-0.003	0.001	12.693	0.025	0.025	0.000	0.000	0.000	0.000
29	A	381	ARG	1	0.895	0.977	7.616	0.239	0.239	0.000	0.000	0.000	0.000
30	A	382	LEU	0	-0.021	-0.027	8.219	0.047	0.047	0.000	0.000	0.000	0.000
31	A	407	GLY	0	0.081	0.039	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	408	HIS	0	-0.030	-0.021	21.340	0.008	0.008	0.000	0.000	0.000	0.000
33	A	409	ILE	0	-0.002	-0.006	18.793	0.013	0.013	0.000	0.000	0.000	0.000
34	A	410	SER	0	-0.019	-0.003	21.734	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	411	ALA	0	0.025	0.000	22.566	0.019	0.019	0.000	0.000	0.000	0.000
36	A	412	VAL	0	-0.002	-0.003	24.625	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	413	PRO	0	0.014	0.005	26.602	0.014	0.014	0.000	0.000	0.000	0.000
38	A	414	GLN	0	-0.009	-0.008	28.146	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	415	GLU	-1	-0.756	-0.842	29.516	0.092	0.092	0.000	0.000	0.000	0.000
40	A	416	THR	0	-0.075	-0.060	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	417	VAL	0	0.011	0.009	34.522	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	418	LEU	0	0.025	0.028	36.522	0.001	0.001	0.000	0.000	0.000	0.000
43	A	419	PHE	0	-0.001	-0.007	38.436	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	420	SER	0	0.007	-0.021	42.335	0.001	0.001	0.000	0.000	0.000	0.000
45	A	421	GLY	0	0.020	0.019	44.184	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	422	THR	0	0.013	0.006	44.096	0.001	0.001	0.000	0.000	0.000	0.000
47	A	423	ILE	0	0.012	0.002	39.023	0.003	0.003	0.000	0.000	0.000	0.000
48	A	424	LYS	1	0.814	0.897	39.313	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	425	GLU	-1	-0.809	-0.895	39.336	0.051	0.051	0.000	0.000	0.000	0.000
50	A	426	ASN	0	-0.026	-0.024	38.283	0.004	0.004	0.000	0.000	0.000	0.000
51	A	427	LEU	0	-0.008	-0.003	34.018	0.004	0.004	0.000	0.000	0.000	0.000
52	A	428	LYS	1	0.854	0.915	34.471	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	429	TRP	0	-0.013	0.004	34.346	0.000	0.000	0.000	0.000	0.000	0.000
54	A	430	GLY	0	0.015	-0.008	33.362	0.006	0.006	0.000	0.000	0.000	0.000
55	A	431	ARG	1	0.692	0.790	30.410	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	432	GLU	-1	-0.884	-0.936	33.735	0.045	0.045	0.000	0.000	0.000	0.000
57	A	433	ASP	-1	-0.800	-0.870	33.287	0.059	0.059	0.000	0.000	0.000	0.000
58	A	434	ALA	0	-0.039	-0.005	33.750	0.000	0.000	0.000	0.000	0.000	0.000
59	A	435	THR	0	0.035	0.022	35.243	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	436	ASP	-1	-0.807	-0.920	36.425	0.058	0.058	0.000	0.000	0.000	0.000
61	A	437	ASP	-1	-0.915	-0.949	35.838	0.069	0.069	0.000	0.000	0.000	0.000
62	A	438	GLU	-1	-0.711	-0.837	31.453	0.076	0.076	0.000	0.000	0.000	0.000
63	A	439	ILE	0	-0.047	-0.024	32.370	0.007	0.007	0.000	0.000	0.000	0.000
64	A	440	VAL	0	0.026	0.025	34.251	0.005	0.005	0.000	0.000	0.000	0.000
65	A	441	GLU	-1	-0.755	-0.863	30.644	0.095	0.095	0.000	0.000	0.000	0.000
66	A	442	ALA	0	-0.032	-0.005	29.405	0.009	0.009	0.000	0.000	0.000	0.000
67	A	443	ALA	0	0.027	0.004	30.309	0.009	0.009	0.000	0.000	0.000	0.000
68	A	444	LYS	1	0.806	0.885	32.229	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	445	ILE	0	-0.033	-0.001	25.660	0.007	0.007	0.000	0.000	0.000	0.000
70	A	446	ALA	0	-0.015	-0.009	28.285	0.011	0.011	0.000	0.000	0.000	0.000
71	A	447	GLN	0	-0.029	-0.014	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	448	ILE	0	-0.020	-0.015	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	449	HIS	0	0.075	0.057	35.032	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	450	ASP	-1	-0.880	-0.944	36.728	0.086	0.086	0.000	0.000	0.000	0.000
75	A	451	PHE	0	-0.005	0.000	38.928	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	452	ILE	0	-0.005	0.011	37.208	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	453	ILE	0	-0.032	-0.023	40.696	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	454	SER	0	-0.088	-0.048	43.089	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	455	LEU	0	-0.023	0.001	43.245	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	456	PRO	0	0.010	0.000	46.714	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	457	GLU	-1	-0.827	-0.919	48.206	0.049	0.049	0.000	0.000	0.000	0.000
82	A	458	GLY	0	0.021	0.027	44.935	0.000	0.000	0.000	0.000	0.000	0.000
83	A	459	TYR	0	0.019	-0.035	37.250	0.003	0.003	0.000	0.000	0.000	0.000
84	A	460	ASP	-1	-0.873	-0.923	42.549	0.053	0.053	0.000	0.000	0.000	0.000
85	A	461	SER	0	0.005	-0.011	45.000	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	462	ARG	1	0.863	0.944	45.014	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	463	VAL	0	-0.025	0.007	41.391	0.003	0.003	0.000	0.000	0.000	0.000
88	A	464	GLU	-1	-0.873	-0.944	44.604	0.050	0.050	0.000	0.000	0.000	0.000
89	A	465	ARG	1	0.897	0.936	44.142	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	466	GLY	0	0.022	0.003	41.553	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	467	GLY	0	0.018	0.005	40.520	0.005	0.005	0.000	0.000	0.000	0.000
92	A	468	ARG	1	0.888	0.943	41.588	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	469	ASN	0	-0.011	-0.003	44.126	0.002	0.002	0.000	0.000	0.000	0.000
94	A	470	PHE	0	0.017	0.011	40.782	0.001	0.001	0.000	0.000	0.000	0.000
95	A	471	SER	0	0.016	-0.012	39.776	0.003	0.003	0.000	0.000	0.000	0.000
96	A	472	GLY	0	0.060	0.019	37.138	0.002	0.002	0.000	0.000	0.000	0.000
97	A	473	GLY	0	0.106	0.044	34.514	0.005	0.005	0.000	0.000	0.000	0.000
98	A	474	GLN	0	-0.036	0.023	34.756	0.004	0.004	0.000	0.000	0.000	0.000
99	A	475	LYS	1	0.871	0.932	35.824	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	476	GLN	0	0.024	0.006	30.939	0.004	0.004	0.000	0.000	0.000	0.000
101	A	477	ARG	1	0.877	0.928	31.145	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	478	LEU	0	0.027	0.015	31.845	0.001	0.001	0.000	0.000	0.000	0.000
103	A	479	SER	0	-0.028	-0.019	31.231	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	480	ILE	0	-0.007	-0.009	26.332	0.002	0.002	0.000	0.000	0.000	0.000
105	A	481	ALA	0	0.021	0.011	28.355	0.001	0.001	0.000	0.000	0.000	0.000
106	A	482	ARG	1	0.802	0.889	30.518	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	483	ALA	0	-0.043	-0.018	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	484	LEU	0	-0.011	-0.011	24.319	0.003	0.003	0.000	0.000	0.000	0.000
109	A	485	VAL	0	0.038	0.025	27.122	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	486	LYS	1	0.850	0.938	27.639	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	487	LYS	1	0.792	0.903	25.351	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	488	PRO	0	0.010	0.014	21.995	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	489	LYS	1	0.823	0.896	18.368	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	490	VAL	0	-0.005	-0.002	15.729	0.018	0.018	0.000	0.000	0.000	0.000
115	A	491	LEU	0	0.031	0.017	18.299	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	492	ILE	0	-0.013	-0.006	18.705	0.033	0.033	0.000	0.000	0.000	0.000
117	A	493	LEU	0	0.034	0.000	20.829	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	494	ASP	-1	-0.775	-0.901	22.260	0.216	0.216	0.000	0.000	0.000	0.000
119	A	495	ASP	-1	-0.790	-0.895	23.518	0.181	0.181	0.000	0.000	0.000	0.000
120	A	496	CYS	0	-0.074	0.000	25.354	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	497	THR	0	-0.014	-0.039	26.156	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	498	SER	0	-0.010	-0.006	28.506	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	499	SER	0	-0.063	-0.016	29.950	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	500	VAL	0	-0.056	-0.031	30.496	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	501	ASP	-1	-0.769	-0.835	31.449	0.143	0.143	0.000	0.000	0.000	0.000
126	A	502	PRO	0	0.071	0.006	28.816	0.005	0.005	0.000	0.000	0.000	0.000
127	A	503	ILE	0	-0.004	0.014	28.550	0.012	0.012	0.000	0.000	0.000	0.000
128	A	504	THR	0	-0.031	-0.060	29.887	0.001	0.001	0.000	0.000	0.000	0.000
129	A	505	GLU	-1	-0.760	-0.816	25.097	0.245	0.245	0.000	0.000	0.000	0.000
130	A	506	LYS	1	0.860	0.913	23.859	-0.219	-0.219	0.000	0.000	0.000	0.000
131	A	507	ARG	1	0.839	0.906	25.524	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	508	ILE	0	0.016	0.021	25.190	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	509	LEU	0	-0.002	-0.003	20.878	0.004	0.004	0.000	0.000	0.000	0.000
134	A	510	ASP	-1	-0.816	-0.902	21.655	0.249	0.249	0.000	0.000	0.000	0.000
135	A	511	GLY	0	0.006	0.006	23.252	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	512	LEU	0	-0.030	-0.020	21.091	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	513	LYS	1	0.806	0.895	17.616	-0.309	-0.309	0.000	0.000	0.000	0.000
138	A	514	ARG	1	0.870	0.944	19.931	-0.137	-0.137	0.000	0.000	0.000	0.000
139	A	515	TYR	0	0.010	0.005	22.827	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	516	THR	0	0.046	0.027	21.428	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	517	LYS	1	0.885	0.943	15.465	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	518	GLY	0	0.014	0.001	18.476	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	519	CYS	0	-0.026	0.005	18.513	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	520	THR	0	-0.015	0.005	12.226	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	521	THR	0	0.007	0.004	15.371	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	522	PHE	0	0.021	0.006	12.098	0.042	0.042	0.000	0.000	0.000	0.000
147	A	523	ILE	0	-0.006	0.000	17.066	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	524	ILE	0	-0.007	0.015	18.525	0.050	0.050	0.000	0.000	0.000	0.000
149	A	525	THR	0	-0.010	-0.017	19.035	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	526	GLN	0	0.019	-0.006	20.498	0.031	0.031	0.000	0.000	0.000	0.000
151	A	527	LYS	1	0.857	0.931	22.197	-0.229	-0.229	0.000	0.000	0.000	0.000
152	A	528	ILE	0	0.053	0.021	18.395	0.030	0.030	0.000	0.000	0.000	0.000
153	A	529	PRO	0	-0.014	-0.022	20.208	0.028	0.028	0.000	0.000	0.000	0.000
154	A	530	THR	0	-0.024	-0.031	20.805	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	531	ALA	0	0.005	-0.009	16.334	0.017	0.017	0.000	0.000	0.000	0.000
156	A	532	LEU	0	-0.033	-0.018	16.680	0.060	0.060	0.000	0.000	0.000	0.000
157	A	533	LEU	0	-0.016	0.007	18.532	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	534	ALA	0	-0.032	-0.001	14.753	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	535	ASP	-1	-0.828	-0.913	11.668	0.393	0.393	0.000	0.000	0.000	0.000
160	A	536	LYS	1	0.787	0.885	5.353	-2.166	-2.166	0.000	0.000	0.000	0.000
161	A	537	ILE	0	0.010	0.013	10.446	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	538	LEU	0	-0.031	-0.017	8.873	0.415	0.415	0.000	0.000	0.000	0.000
163	A	539	VAL	0	0.025	0.011	10.595	-0.198	-0.198	0.000	0.000	0.000	0.000
164	A	540	LEU	0	-0.030	-0.019	11.907	0.011	0.011	0.000	0.000	0.000	0.000
165	A	541	HIS	0	0.016	-0.004	14.330	0.040	0.040	0.000	0.000	0.000	0.000
166	A	542	GLU	-1	-0.861	-0.936	15.763	0.061	0.061	0.000	0.000	0.000	0.000
167	A	543	GLY	0	0.034	0.041	17.109	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	544	LYS	1	0.852	0.904	12.676	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	545	VAL	0	-0.016	-0.009	8.180	0.026	0.026	0.000	0.000	0.000	0.000
170	A	546	ALA	0	0.053	0.026	9.917	-0.143	-0.143	0.000	0.000	0.000	0.000
171	A	547	GLY	0	0.030	0.021	7.755	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	548	PHE	0	-0.023	-0.027	4.101	-0.858	-0.585	0.000	-0.067	-0.205	0.000
173	A	549	GLY	0	0.041	0.024	5.696	1.456	1.456	0.000	0.000	0.000	0.000
174	A	550	THR	0	-0.021	-0.037	7.451	-0.646	-0.646	0.000	0.000	0.000	0.000
175	A	551	HIS	0	0.089	0.055	10.918	0.168	0.168	0.000	0.000	0.000	0.000
176	A	552	LYS	1	0.887	0.930	13.059	-0.578	-0.578	0.000	0.000	0.000	0.000
177	A	553	GLU	-1	-0.731	-0.839	6.879	2.802	2.802	0.000	0.000	0.000	0.000
178	A	554	LEU	0	0.002	0.010	9.163	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	555	LEU	0	0.018	0.014	10.946	-0.176	-0.176	0.000	0.000	0.000	0.000
180	A	556	GLU	-1	-0.865	-0.902	11.233	0.668	0.668	0.000	0.000	0.000	0.000
181	A	557	HIS	0	-0.062	-0.036	6.243	-0.692	-0.692	0.000	0.000	0.000	0.000
182	A	558	CYS	0	-0.072	-0.015	10.304	-0.177	-0.177	0.000	0.000	0.000	0.000
183	A	559	LYS	1	0.825	0.884	11.885	-0.240	-0.240	0.000	0.000	0.000	0.000
184	A	560	PRO	0	0.068	0.019	13.861	0.001	0.001	0.000	0.000	0.000	0.000
185	A	561	TYR	0	0.015	-0.025	13.567	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	562	ARG	1	0.852	0.926	14.121	-0.484	-0.484	0.000	0.000	0.000	0.000
187	A	563	GLU	-1	-0.740	-0.843	17.824	0.196	0.196	0.000	0.000	0.000	0.000
188	A	564	ILE	0	-0.010	-0.003	17.105	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	565	TYR	0	0.002	0.000	18.466	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	566	GLU	-1	-0.930	-0.967	20.442	0.193	0.193	0.000	0.000	0.000	0.000
191	A	567	SER	0	-0.111	-0.063	23.163	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	568	GLN	0	-0.028	-0.022	22.600	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	569	PHE	0	-0.039	-0.011	23.091	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	570	GLY	0	-0.007	0.008	25.089	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:353:ASN)