FMO DATABASE

FMODB ID: 1741Z

Calculation Name: 3QSQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QSQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IFX1

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2667424.123735
FMO2-HF: Nuclear repulsion	2581756.061992
FMO2-HF: Total energy	-85668.061742
FMO2-MP2: Total energy	-85919.511973

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:430:GLU)

Summations of interaction energy for fragment #1(A:430:GLU)

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.
-29.696	-25.068	14.624	-8.441	-10.809	0.052

Interaction energy analysis for fragmet #1(A:430:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.972

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	432	PHE	0	0.011	0.011	2.059	-4.949	-3.632	6.516	-3.233	-4.600	0.032
4	A	433	ARG	1	0.818	0.911	5.674	-28.751	-28.751	0.000	0.000	0.000	0.000
5	A	434	VAL	0	-0.018	-0.008	9.482	0.915	0.915	0.000	0.000	0.000	0.000
6	A	435	LEU	0	-0.003	-0.003	12.040	-1.264	-1.264	0.000	0.000	0.000	0.000
7	A	436	LEU	0	-0.036	-0.015	14.109	0.104	0.104	0.000	0.000	0.000	0.000
8	A	437	THR	0	0.042	0.026	17.447	-0.759	-0.759	0.000	0.000	0.000	0.000
9	A	438	VAL	0	0.013	0.005	20.943	0.153	0.153	0.000	0.000	0.000	0.000
10	A	439	GLY	0	0.022	0.015	23.171	-0.335	-0.335	0.000	0.000	0.000	0.000
11	A	440	PRO	0	-0.017	-0.023	25.508	-0.223	-0.223	0.000	0.000	0.000	0.000
12	A	441	PRO	0	-0.015	-0.002	28.197	0.256	0.256	0.000	0.000	0.000	0.000
13	A	442	MET	0	-0.020	0.015	26.772	0.032	0.032	0.000	0.000	0.000	0.000
14	A	443	ALA	0	0.047	0.033	30.077	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	444	PRO	0	-0.018	-0.022	31.976	0.227	0.227	0.000	0.000	0.000	0.000
16	A	445	ASN	0	0.002	0.015	29.249	-0.541	-0.541	0.000	0.000	0.000	0.000
17	A	446	THR	0	0.015	-0.007	32.924	0.043	0.043	0.000	0.000	0.000	0.000
18	A	447	ALA	0	0.018	-0.007	33.155	0.090	0.090	0.000	0.000	0.000	0.000
19	A	448	ASN	0	-0.024	-0.004	34.210	0.157	0.157	0.000	0.000	0.000	0.000
20	A	449	SER	0	-0.004	0.019	34.536	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	450	GLN	0	0.025	0.005	34.464	0.181	0.181	0.000	0.000	0.000	0.000
22	A	451	ASN	0	-0.038	-0.030	27.711	0.155	0.155	0.000	0.000	0.000	0.000
23	A	452	TRP	0	-0.026	-0.026	31.184	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	453	VAL	0	0.025	0.013	27.058	0.358	0.358	0.000	0.000	0.000	0.000
25	A	454	ASN	0	-0.064	-0.063	27.105	-0.782	-0.782	0.000	0.000	0.000	0.000
26	A	455	LYS	1	0.847	0.922	28.246	-8.540	-8.540	0.000	0.000	0.000	0.000
27	A	456	THR	0	0.006	-0.007	29.926	0.166	0.166	0.000	0.000	0.000	0.000
28	A	457	ILE	0	0.036	0.013	27.011	0.292	0.292	0.000	0.000	0.000	0.000
29	A	458	VAL	0	-0.027	-0.007	29.348	0.142	0.142	0.000	0.000	0.000	0.000
30	A	459	PRO	0	-0.023	0.005	31.366	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	460	PRO	0	0.002	-0.011	33.293	-0.207	-0.207	0.000	0.000	0.000	0.000
32	A	461	GLU	-1	-0.844	-0.924	36.409	7.741	7.741	0.000	0.000	0.000	0.000
33	A	462	ASN	0	-0.075	-0.039	37.825	0.056	0.056	0.000	0.000	0.000	0.000
34	A	463	GLN	0	-0.009	0.019	34.338	0.323	0.323	0.000	0.000	0.000	0.000
35	A	464	TYR	0	0.006	-0.012	29.784	0.143	0.143	0.000	0.000	0.000	0.000
36	A	465	THR	0	0.026	0.014	27.025	0.062	0.062	0.000	0.000	0.000	0.000
37	A	466	VAL	0	0.001	0.000	22.126	0.089	0.089	0.000	0.000	0.000	0.000
38	A	467	LYS	1	0.888	0.952	22.634	-10.977	-10.977	0.000	0.000	0.000	0.000
39	A	468	ILE	0	0.013	0.006	16.136	0.225	0.225	0.000	0.000	0.000	0.000
40	A	469	GLY	0	0.044	0.002	16.517	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	470	ILE	0	-0.002	0.003	13.528	0.452	0.452	0.000	0.000	0.000	0.000
42	A	471	ASP	-1	-0.845	-0.903	16.681	13.963	13.963	0.000	0.000	0.000	0.000
43	A	472	LEU	0	-0.006	-0.016	20.306	0.001	0.001	0.000	0.000	0.000	0.000
44	A	473	GLU	-1	-0.918	-0.952	22.506	11.356	11.356	0.000	0.000	0.000	0.000
45	A	474	HIS	1	0.788	0.895	17.721	-13.842	-13.842	0.000	0.000	0.000	0.000
46	A	475	TYR	0	0.031	0.011	18.435	0.542	0.542	0.000	0.000	0.000	0.000
47	A	476	THR	0	-0.020	-0.007	18.351	-0.528	-0.528	0.000	0.000	0.000	0.000
48	A	477	THR	0	-0.047	-0.052	20.867	0.193	0.193	0.000	0.000	0.000	0.000
49	A	478	MET	0	-0.003	0.014	22.107	0.203	0.203	0.000	0.000	0.000	0.000
50	A	479	GLN	0	0.036	0.043	23.037	-0.407	-0.407	0.000	0.000	0.000	0.000
51	A	480	GLY	0	0.049	0.022	23.514	-0.408	-0.408	0.000	0.000	0.000	0.000
52	A	481	PHE	0	-0.004	-0.023	22.644	0.533	0.533	0.000	0.000	0.000	0.000
53	A	482	THR	0	0.000	-0.001	21.506	-0.634	-0.634	0.000	0.000	0.000	0.000
54	A	483	PRO	0	-0.004	-0.003	21.629	0.788	0.788	0.000	0.000	0.000	0.000
55	A	484	VAL	0	-0.016	0.003	17.586	-0.152	-0.152	0.000	0.000	0.000	0.000
56	A	485	GLU	-1	-0.936	-0.975	20.948	12.544	12.544	0.000	0.000	0.000	0.000
57	A	486	SER	0	-0.047	-0.026	18.875	0.237	0.237	0.000	0.000	0.000	0.000
58	A	487	VAL	0	0.013	0.003	12.751	-0.322	-0.322	0.000	0.000	0.000	0.000
59	A	488	SER	0	-0.027	0.006	14.791	-0.152	-0.152	0.000	0.000	0.000	0.000
60	A	489	TRP	0	0.072	0.014	8.779	1.060	1.060	0.000	0.000	0.000	0.000
61	A	490	TYR	0	-0.006	-0.003	9.883	-1.786	-1.786	0.000	0.000	0.000	0.000
62	A	491	THR	0	0.070	0.035	6.053	2.348	2.348	0.000	0.000	0.000	0.000
63	A	492	ALA	0	0.030	0.010	4.631	-4.244	-4.231	-0.001	-0.004	-0.008	0.000
64	A	493	ASP	-1	-0.946	-0.966	6.355	28.834	28.834	0.000	0.000	0.000	0.000
65	A	494	PHE	0	-0.044	-0.039	9.163	-1.854	-1.854	0.000	0.000	0.000	0.000
66	A	495	GLN	0	0.111	0.063	10.781	-1.352	-1.352	0.000	0.000	0.000	0.000
67	A	496	PRO	0	-0.086	-0.044	10.725	2.385	2.385	0.000	0.000	0.000	0.000
68	A	497	SER	0	0.002	0.005	7.883	2.053	2.053	0.000	0.000	0.000	0.000
69	A	498	ASP	-1	-0.889	-0.925	9.349	21.341	21.341	0.000	0.000	0.000	0.000
70	A	499	GLU	-1	-0.993	-1.017	8.698	26.126	26.126	0.000	0.000	0.000	0.000
71	A	500	PRO	0	-0.016	0.013	5.396	0.841	0.841	0.000	0.000	0.000	0.000
72	A	501	SER	0	-0.004	-0.027	7.183	-5.838	-5.838	0.000	0.000	0.000	0.000
73	A	502	PRO	0	-0.028	-0.010	7.795	3.112	3.112	0.000	0.000	0.000	0.000
74	A	503	ILE	0	-0.013	-0.009	7.120	1.232	1.232	0.000	0.000	0.000	0.000
75	A	504	PRO	0	0.012	-0.002	9.181	-3.188	-3.188	0.000	0.000	0.000	0.000
76	A	505	GLY	0	-0.018	-0.009	11.793	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	506	LEU	0	-0.032	-0.003	10.874	-1.558	-1.558	0.000	0.000	0.000	0.000
78	A	507	TYR	0	-0.009	-0.018	13.974	0.044	0.044	0.000	0.000	0.000	0.000
79	A	508	ALA	0	0.023	0.025	16.962	-0.450	-0.450	0.000	0.000	0.000	0.000
80	A	509	ARG	1	0.871	0.927	18.300	-15.162	-15.162	0.000	0.000	0.000	0.000
81	A	510	VAL	0	0.048	0.027	22.743	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	511	ASN	0	0.007	-0.003	26.430	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	512	ASN	0	-0.002	-0.003	24.743	0.218	0.218	0.000	0.000	0.000	0.000
84	A	513	THR	0	-0.016	0.006	25.303	0.181	0.181	0.000	0.000	0.000	0.000
85	A	514	LYS	1	0.914	0.955	19.921	-14.381	-14.381	0.000	0.000	0.000	0.000
86	A	515	LYS	1	0.938	0.973	21.887	-11.899	-11.899	0.000	0.000	0.000	0.000
87	A	516	ALA	0	0.020	0.014	18.849	-0.197	-0.197	0.000	0.000	0.000	0.000
88	A	517	ASP	-1	-0.825	-0.899	14.212	18.939	18.939	0.000	0.000	0.000	0.000
89	A	518	VAL	0	-0.029	-0.030	11.352	-0.586	-0.586	0.000	0.000	0.000	0.000
90	A	519	TYR	0	0.034	0.009	9.718	0.285	0.285	0.000	0.000	0.000	0.000
91	A	520	GLY	0	0.036	0.031	8.133	4.132	4.132	0.000	0.000	0.000	0.000
92	A	521	VAL	0	-0.056	-0.016	8.070	-3.323	-3.323	0.000	0.000	0.000	0.000
93	A	522	GLN	0	0.048	0.034	9.097	0.961	0.961	0.000	0.000	0.000	0.000
94	A	523	GLN	0	-0.029	-0.033	11.473	-1.190	-1.190	0.000	0.000	0.000	0.000
95	A	524	PHE	0	0.005	0.013	14.220	0.218	0.218	0.000	0.000	0.000	0.000
96	A	525	LYS	1	0.895	0.944	16.045	-16.207	-16.207	0.000	0.000	0.000	0.000
97	A	526	SER	0	-0.008	0.003	19.553	0.000	0.000	0.000	0.000	0.000	0.000
98	A	527	SER	0	-0.006	-0.006	23.011	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	528	HIS	0	-0.051	-0.031	25.933	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	529	THR	0	0.021	0.005	29.148	-0.261	-0.261	0.000	0.000	0.000	0.000
101	A	530	ASN	0	0.028	-0.006	29.145	0.507	0.507	0.000	0.000	0.000	0.000
102	A	531	ASN	0	-0.012	-0.008	29.297	0.336	0.336	0.000	0.000	0.000	0.000
103	A	532	ARG	1	0.961	1.001	28.726	-9.314	-9.314	0.000	0.000	0.000	0.000
104	A	533	HIS	1	0.794	0.906	23.481	-10.855	-10.855	0.000	0.000	0.000	0.000
105	A	534	GLN	0	0.062	0.020	23.506	-0.574	-0.574	0.000	0.000	0.000	0.000
106	A	535	ILE	0	-0.022	-0.024	18.154	0.355	0.355	0.000	0.000	0.000	0.000
107	A	536	THR	0	-0.006	-0.012	18.796	-0.520	-0.520	0.000	0.000	0.000	0.000
108	A	537	SER	0	-0.035	0.000	15.585	0.931	0.931	0.000	0.000	0.000	0.000
109	A	538	VAL	0	-0.025	-0.014	13.717	-0.913	-0.913	0.000	0.000	0.000	0.000
110	A	539	PHE	0	0.014	-0.006	13.388	1.215	1.215	0.000	0.000	0.000	0.000
111	A	540	LEU	0	0.041	0.040	11.545	-1.376	-1.376	0.000	0.000	0.000	0.000
112	A	541	VAL	0	-0.023	-0.015	13.507	1.253	1.253	0.000	0.000	0.000	0.000
113	A	542	ARG	1	0.961	0.981	15.903	-18.386	-18.386	0.000	0.000	0.000	0.000
114	A	543	VAL	0	-0.029	-0.010	17.445	0.073	0.073	0.000	0.000	0.000	0.000
115	A	544	THR	0	0.031	0.012	18.920	-0.341	-0.341	0.000	0.000	0.000	0.000
116	A	545	THR	0	-0.049	-0.029	21.601	-0.595	-0.595	0.000	0.000	0.000	0.000
117	A	546	SER	0	0.024	0.010	25.299	0.284	0.284	0.000	0.000	0.000	0.000
118	A	547	PHE	0	-0.051	-0.020	24.107	-0.253	-0.253	0.000	0.000	0.000	0.000
119	A	548	GLN	0	0.000	-0.002	29.210	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	549	VAL	0	-0.032	-0.001	28.440	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	550	ILE	0	0.040	0.035	31.283	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	551	ASN	0	-0.061	-0.050	29.237	0.361	0.361	0.000	0.000	0.000	0.000
123	A	552	TYR	0	0.060	0.031	32.927	-0.214	-0.214	0.000	0.000	0.000	0.000
124	A	553	THR	0	-0.014	-0.006	31.439	0.179	0.179	0.000	0.000	0.000	0.000
125	A	554	SER	0	-0.010	-0.034	32.421	-0.383	-0.383	0.000	0.000	0.000	0.000
126	A	555	TYR	0	0.048	0.035	32.114	0.150	0.150	0.000	0.000	0.000	0.000
127	A	556	PHE	0	0.013	0.004	27.532	-0.260	-0.260	0.000	0.000	0.000	0.000
128	A	557	ILE	0	-0.006	0.002	33.015	-0.153	-0.153	0.000	0.000	0.000	0.000
129	A	558	ARG	1	0.967	0.966	33.810	-8.418	-8.418	0.000	0.000	0.000	0.000
130	A	559	GLY	0	0.015	0.039	37.758	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	560	ALA	0	0.011	0.008	40.988	0.126	0.126	0.000	0.000	0.000	0.000
132	A	561	GLU	-1	-0.919	-0.962	42.298	6.959	6.959	0.000	0.000	0.000	0.000
133	A	562	SER	0	-0.020	-0.015	44.848	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	563	GLY	0	0.003	-0.006	46.598	0.061	0.061	0.000	0.000	0.000	0.000
135	A	564	SER	0	-0.005	-0.007	43.816	0.058	0.058	0.000	0.000	0.000	0.000
136	A	565	ASN	0	-0.008	0.010	42.940	0.123	0.123	0.000	0.000	0.000	0.000
137	A	566	VAL	0	0.007	0.004	37.412	0.110	0.110	0.000	0.000	0.000	0.000
138	A	567	SER	0	0.016	0.006	38.769	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	568	ASN	0	-0.043	-0.038	35.465	0.358	0.358	0.000	0.000	0.000	0.000
140	A	569	LEU	0	-0.007	0.004	30.098	-0.162	-0.162	0.000	0.000	0.000	0.000
141	A	570	LYS	1	0.947	0.977	33.186	-7.722	-7.722	0.000	0.000	0.000	0.000
142	A	571	ILE	0	0.005	0.016	30.821	0.067	0.067	0.000	0.000	0.000	0.000
143	A	572	ARG	1	0.884	0.944	33.640	-8.172	-8.172	0.000	0.000	0.000	0.000
144	A	573	ASP	-1	-0.863	-0.924	36.260	7.817	7.817	0.000	0.000	0.000	0.000
145	A	574	GLN	0	0.045	0.014	37.959	0.261	0.261	0.000	0.000	0.000	0.000
146	A	575	THR	0	-0.038	-0.014	35.295	0.185	0.185	0.000	0.000	0.000	0.000
147	A	576	TYR	0	-0.055	-0.027	36.648	-0.223	-0.223	0.000	0.000	0.000	0.000
148	A	577	HIS	0	0.003	0.008	36.300	0.255	0.255	0.000	0.000	0.000	0.000
149	A	578	THR	0	0.003	0.001	34.407	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	579	PRO	0	0.026	0.012	34.349	0.227	0.227	0.000	0.000	0.000	0.000
151	A	580	LEU	0	-0.025	0.000	28.557	0.047	0.047	0.000	0.000	0.000	0.000
152	A	581	GLN	0	0.080	0.025	30.297	0.062	0.062	0.000	0.000	0.000	0.000
153	A	582	PHE	0	-0.003	0.003	24.041	0.278	0.278	0.000	0.000	0.000	0.000
154	A	583	THR	0	-0.044	-0.043	25.430	-0.415	-0.415	0.000	0.000	0.000	0.000
155	A	584	GLN	0	0.021	-0.004	23.676	0.221	0.221	0.000	0.000	0.000	0.000
156	A	585	GLY	0	0.008	0.001	20.878	-0.352	-0.352	0.000	0.000	0.000	0.000
157	A	586	LYS	1	0.932	0.981	20.842	-11.756	-11.756	0.000	0.000	0.000	0.000
158	A	587	TRP	0	0.028	0.020	12.670	0.295	0.295	0.000	0.000	0.000	0.000
159	A	588	TYR	0	0.021	-0.006	18.435	-1.066	-1.066	0.000	0.000	0.000	0.000
160	A	589	LEU	0	0.014	0.021	15.649	1.016	1.016	0.000	0.000	0.000	0.000
161	A	590	LEU	0	-0.045	-0.031	17.803	-1.061	-1.061	0.000	0.000	0.000	0.000
162	A	591	THR	0	0.029	0.016	17.927	0.666	0.666	0.000	0.000	0.000	0.000
163	A	592	SER	0	-0.009	-0.016	19.585	-0.732	-0.732	0.000	0.000	0.000	0.000
164	A	593	THR	0	0.011	-0.021	20.307	0.482	0.482	0.000	0.000	0.000	0.000
165	A	594	VAL	0	-0.049	-0.016	21.675	-0.490	-0.490	0.000	0.000	0.000	0.000
166	A	595	MET	0	-0.065	-0.028	24.008	0.175	0.175	0.000	0.000	0.000	0.000
167	A	596	HIS	0	-0.029	-0.025	22.947	0.232	0.232	0.000	0.000	0.000	0.000
168	A	597	ASP	-1	-0.836	-0.931	25.992	9.135	9.135	0.000	0.000	0.000	0.000
169	A	598	GLY	0	0.003	0.019	27.201	0.309	0.309	0.000	0.000	0.000	0.000
170	A	599	PRO	0	0.050	0.020	25.862	0.006	0.006	0.000	0.000	0.000	0.000
171	A	600	THR	0	-0.008	-0.017	21.286	0.009	0.009	0.000	0.000	0.000	0.000
172	A	601	SER	0	0.029	0.031	19.687	0.281	0.281	0.000	0.000	0.000	0.000
173	A	602	SER	0	-0.018	-0.018	17.486	0.467	0.467	0.000	0.000	0.000	0.000
174	A	603	GLY	0	0.038	0.025	13.341	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	604	TRP	0	0.021	0.015	11.146	-0.270	-0.270	0.000	0.000	0.000	0.000
176	A	605	VAL	0	-0.021	-0.011	13.567	-0.668	-0.668	0.000	0.000	0.000	0.000
177	A	606	TRP	0	0.008	0.013	13.648	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	607	MET	0	0.020	0.004	18.538	-0.473	-0.473	0.000	0.000	0.000	0.000
179	A	608	ASN	0	0.049	0.051	21.857	0.511	0.511	0.000	0.000	0.000	0.000
180	A	609	GLN	0	-0.003	-0.001	24.171	-0.306	-0.306	0.000	0.000	0.000	0.000
181	A	610	GLU	-1	-0.920	-0.944	26.333	9.219	9.219	0.000	0.000	0.000	0.000
182	A	611	LEU	0	0.016	0.009	26.721	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	612	THR	0	-0.020	-0.015	29.664	-0.310	-0.310	0.000	0.000	0.000	0.000
184	A	613	ASN	0	0.102	0.034	32.596	0.227	0.227	0.000	0.000	0.000	0.000
185	A	614	ASN	0	-0.052	-0.033	36.011	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	615	ILE	0	0.028	0.033	30.745	-0.099	-0.099	0.000	0.000	0.000	0.000
187	A	616	ALA	0	-0.057	-0.026	33.145	0.036	0.036	0.000	0.000	0.000	0.000
188	A	617	TYR	0	0.054	0.024	27.254	0.092	0.092	0.000	0.000	0.000	0.000
189	A	618	ARG	1	0.905	0.951	26.774	-10.341	-10.341	0.000	0.000	0.000	0.000
190	A	619	VAL	0	0.065	0.031	25.671	0.177	0.177	0.000	0.000	0.000	0.000
191	A	620	ASP	-1	-0.751	-0.836	21.218	13.304	13.304	0.000	0.000	0.000	0.000
192	A	621	PRO	0	0.046	-0.010	18.458	-0.138	-0.138	0.000	0.000	0.000	0.000
193	A	622	GLY	0	0.013	0.011	18.769	0.551	0.551	0.000	0.000	0.000	0.000
194	A	623	MET	0	-0.061	-0.017	19.478	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	624	MET	0	-0.017	-0.020	22.923	-0.364	-0.364	0.000	0.000	0.000	0.000
196	A	625	TYR	0	-0.016	0.008	19.298	-0.261	-0.261	0.000	0.000	0.000	0.000
197	A	626	LEU	0	-0.002	0.000	23.114	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	627	ILE	0	-0.020	0.000	26.725	-0.376	-0.376	0.000	0.000	0.000	0.000
199	A	628	THR	0	-0.003	-0.015	29.809	-0.349	-0.349	0.000	0.000	0.000	0.000
200	A	629	PRO	0	-0.037	-0.012	28.307	0.400	0.400	0.000	0.000	0.000	0.000
201	A	630	PRO	0	0.010	0.027	24.333	-0.240	-0.240	0.000	0.000	0.000	0.000
202	A	631	PRO	0	0.018	0.011	27.364	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	632	ALA	0	0.027	0.018	27.058	0.438	0.438	0.000	0.000	0.000	0.000
204	A	633	ALA	0	-0.026	-0.024	25.476	-0.280	-0.280	0.000	0.000	0.000	0.000
205	A	634	SER	0	-0.054	-0.022	25.032	0.271	0.271	0.000	0.000	0.000	0.000
206	A	635	GLN	0	0.020	-0.009	19.854	0.154	0.154	0.000	0.000	0.000	0.000
207	A	636	LEU	0	-0.044	-0.016	18.411	-0.375	-0.375	0.000	0.000	0.000	0.000
208	A	637	TYR	0	-0.031	-0.036	12.750	1.081	1.081	0.000	0.000	0.000	0.000
209	A	638	PHE	0	-0.033	-0.022	12.743	-0.780	-0.780	0.000	0.000	0.000	0.000
210	A	639	GLU	-1	-0.829	-0.873	9.520	22.899	22.899	0.000	0.000	0.000	0.000
211	A	640	LEU	0	-0.042	-0.027	8.043	-1.749	-1.749	0.000	0.000	0.000	0.000
212	A	641	HIS	0	0.001	-0.001	4.759	5.401	5.401	-0.001	-0.020	0.022	0.000
213	A	642	THR	0	0.058	0.027	2.048	-20.469	-17.928	8.016	-4.993	-5.563	0.020
214	A	643	VAL	0	0.010	0.000	2.810	-2.978	-2.223	0.095	-0.190	-0.660	0.000
215	A	644	LEU	0	-0.029	-0.019	4.793	-1.209	-1.207	-0.001	-0.001	0.000	0.000
216	A	645	PRO	0	0.012	0.019	7.639	-1.394	-1.394	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:430:GLU)