FMO DATABASE

FMODB ID: JQQ89

Calculation Name: 3L7O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DTT9

Base Structure: X-ray

Registration Date: 2023-09-21

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2614879.763724
FMO2-HF: Nuclear repulsion	2529401.384465
FMO2-HF: Total energy	-85478.37926
FMO2-MP2: Total energy	-85729.723133

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
-35.109	-22.88	9.577	-10.564	-11.239	0.114

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.821 / q_NPA : -0.918

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	4	LEU	0	0.010	0.019	3.168	-4.831	-2.390	0.138	-1.088	-1.490	0.006
4	A	5	LYS	1	0.865	0.928	2.581	-103.321	-95.737	1.639	-4.203	-5.019	0.048
5	A	6	LYS	1	0.994	0.993	4.048	-37.603	-37.213	0.000	-0.128	-0.262	0.000
6	A	7	ILE	0	0.008	0.007	6.107	-4.862	-4.862	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.002	-0.002	7.538	-3.203	-3.203	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.013	-0.011	8.126	-2.915	-2.915	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.032	0.012	9.910	-2.345	-2.345	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.905	0.961	11.690	-19.696	-19.696	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.012	-0.018	12.872	-1.825	-1.825	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.040	0.018	14.454	-1.246	-1.246	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.034	-0.033	16.329	-1.484	-1.484	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.026	-0.016	17.639	-0.434	-0.434	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.005	0.015	18.995	-0.508	-0.508	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.935	-0.990	21.440	12.201	12.201	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.817	-0.930	24.824	11.616	11.616	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.086	-0.048	26.965	-0.299	-0.299	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.045	0.023	24.714	0.031	0.031	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.000	0.012	25.750	0.166	0.166	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.032	-0.039	19.394	0.243	0.243	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.026	0.008	20.625	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.053	-0.036	16.631	0.980	0.980	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.077	0.031	15.464	-0.541	-0.541	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.065	-0.025	11.967	0.964	0.964	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.120	0.039	9.946	-0.935	-0.935	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.070	-0.023	4.241	3.917	4.029	-0.001	-0.034	-0.077	0.000
28	A	29	THR	0	0.016	0.005	4.730	11.428	11.582	-0.001	-0.002	-0.150	0.000
29	A	30	ALA	0	0.056	0.024	6.870	-1.107	-1.107	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.011	0.016	6.455	-2.224	-2.224	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.011	-0.040	1.850	-31.277	-29.729	7.802	-5.109	-4.241	0.060
32	A	33	PHE	0	-0.004	0.021	8.288	-2.335	-2.335	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.006	0.005	11.595	-1.960	-1.960	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.897	-0.946	9.115	24.473	24.473	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.831	-0.883	12.130	19.116	19.116	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.014	-0.016	13.837	-1.619	-1.619	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.016	-0.001	15.672	-1.179	-1.179	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.820	0.886	14.199	-18.996	-18.996	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.862	0.951	17.074	-16.473	-16.473	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.041	-0.016	19.699	-0.819	-0.819	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.067	-0.028	17.982	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.980	-1.000	19.031	13.844	13.844	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.961	-0.980	20.109	14.707	14.707	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.014	0.003	23.604	-0.381	-0.381	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.022	0.019	20.872	-0.353	-0.353	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.079	-0.055	24.653	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.039	0.018	21.574	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.047	-0.020	25.070	-0.259	-0.259	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.006	0.009	21.518	0.206	0.206	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.040	0.017	21.867	-0.550	-0.550	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.043	-0.024	18.950	0.503	0.503	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.040	0.030	17.316	-0.495	-0.495	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.031	0.010	16.917	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.044	0.015	18.926	0.443	0.443	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.956	0.959	14.063	-19.754	-19.754	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.049	0.018	14.660	0.516	0.516	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.014	0.023	16.128	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.017	-0.006	17.544	-0.361	-0.361	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.066	-0.032	10.592	-0.980	-0.980	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.056	0.009	15.683	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.029	-0.019	17.982	-0.398	-0.398	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.058	-0.019	17.017	-0.553	-0.553	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.044	-0.019	14.047	-0.461	-0.461	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.017	0.011	18.470	-0.460	-0.460	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.019	-0.008	17.077	-0.402	-0.402	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.014	-0.004	21.584	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.035	-0.015	20.698	0.419	0.419	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.957	0.976	24.847	-10.810	-10.810	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.014	0.005	25.961	0.514	0.514	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.026	-0.018	26.025	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.892	-0.932	28.402	9.731	9.731	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-1.045	-1.009	30.621	10.020	10.020	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.063	-0.035	28.197	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.867	-0.933	31.467	9.173	9.173	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.120	-0.088	30.381	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.027	0.026	23.518	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.868	-0.924	25.743	11.314	11.314	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.019	0.015	19.862	0.123	0.123	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.012	-0.011	18.955	0.147	0.147	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.024	-0.001	13.774	0.250	0.250	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.810	-0.915	14.598	20.718	20.718	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.003	0.002	12.214	0.925	0.925	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.032	-0.011	12.899	-2.170	-2.170	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.869	-0.941	13.342	24.031	24.031	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.800	-0.906	14.576	17.645	17.645	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.026	-0.021	15.805	-0.632	-0.632	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.780	-0.887	18.098	14.141	14.141	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.004	-0.011	20.911	0.120	0.120	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.097	-0.045	22.224	-0.601	-0.601	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.058	-0.025	20.317	-0.261	-0.261	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.006	0.007	22.742	-0.344	-0.344	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.045	0.012	20.123	0.678	0.678	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.051	-0.003	19.218	-1.017	-1.017	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.821	0.914	16.442	-17.791	-17.791	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.111	0.043	17.845	-0.987	-0.987	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.016	0.010	16.382	-0.679	-0.679	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.080	-0.046	15.604	0.073	0.073	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.051	-0.028	16.350	-0.360	-0.360	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.001	0.007	18.329	-0.884	-0.884	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.033	0.016	20.251	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.021	0.032	21.946	-0.207	-0.207	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.015	-0.005	22.619	-0.336	-0.336	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.864	-0.948	17.359	18.177	18.177	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.820	0.906	21.394	-12.428	-12.428	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.020	0.005	24.462	-0.363	-0.363	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.020	0.003	21.985	-0.279	-0.279	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.006	0.006	23.211	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.054	-0.035	23.849	-0.331	-0.331	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.039	-0.001	27.179	-0.363	-0.363	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.047	-0.036	22.879	0.137	0.137	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.859	0.955	26.073	-10.799	-10.799	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.876	-0.921	22.897	14.137	14.137	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.023	-0.007	19.717	0.706	0.706	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.013	0.003	16.047	0.071	0.071	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.015	0.009	15.424	0.651	0.651	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.011	-0.001	10.074	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.006	-0.001	9.781	2.079	2.079	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.780	-0.889	6.173	41.525	41.525	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.691	-0.851	8.105	19.604	19.604	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.111	-0.069	8.598	-2.516	-2.516	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.864	0.935	8.393	-35.696	-35.696	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.038	0.011	12.882	-1.319	-1.319	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.020	-0.009	15.016	0.060	0.060	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.883	-0.950	17.985	13.837	13.837	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.101	-0.061	21.386	-0.826	-0.826	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.021	0.026	20.611	0.404	0.404	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.020	-0.036	21.449	-0.854	-0.854	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.026	0.009	19.191	-0.308	-0.308	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.052	-0.014	14.626	0.379	0.379	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.935	0.954	19.092	-14.986	-14.986	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.044	0.022	20.925	0.624	0.624	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.002	0.016	20.502	-0.657	-0.657	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.014	0.000	23.654	-0.228	-0.228	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.755	-0.836	26.008	12.335	12.335	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.043	-0.037	27.976	-0.436	-0.436	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.061	0.024	31.578	0.064	0.064	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.012	-0.013	32.771	-0.262	-0.262	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.047	-0.026	35.119	-0.152	-0.152	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.030	0.014	38.837	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.064	0.037	33.585	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.850	-0.932	35.194	9.036	9.036	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.821	0.906	36.820	-7.968	-7.968	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.064	0.046	34.152	-0.122	-0.122	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.057	0.038	30.512	0.046	0.046	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.959	0.976	34.552	-8.217	-8.217	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.918	-0.932	37.623	8.291	8.291	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.078	0.016	31.691	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.920	-0.968	34.287	9.255	9.255	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.852	0.929	35.207	-8.008	-8.008	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.802	0.891	35.890	-8.733	-8.733	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.001	0.014	34.762	0.049	0.049	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.025	-0.031	30.553	0.175	0.175	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.952	0.981	28.102	-10.991	-10.991	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.029	0.031	28.175	0.467	0.467	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.003	-0.006	25.597	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.053	-0.031	26.883	0.084	0.084	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.783	0.859	19.248	-15.927	-15.927	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.942	-0.974	23.785	12.684	12.684	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.012	0.021	18.229	0.642	0.642	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.921	-0.948	22.270	14.303	14.303	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.006	-0.002	24.606	-0.569	-0.569	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.070	-0.040	26.506	-0.613	-0.613	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.817	0.924	26.433	-9.776	-9.776	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.003	-0.023	21.869	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.042	-0.019	25.797	-0.404	-0.404	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.029	-0.021	24.803	0.220	0.220	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.811	-0.913	23.128	13.489	13.489	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.097	-0.053	26.151	-0.617	-0.617	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.855	0.935	28.871	-11.161	-11.161	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.001	-0.001	29.118	-0.868	-0.868	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.011	-0.005	28.433	0.141	0.141	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.062	0.033	22.856	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.083	-0.037	26.797	-0.147	-0.147	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.773	-0.874	22.390	14.917	14.917	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.005	-0.004	25.118	-0.479	-0.479	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.959	-0.975	24.803	13.681	13.681	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.006	-0.020	25.645	-0.537	-0.537	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.019	0.016	24.873	-0.436	-0.436	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.050	-0.032	24.642	0.448	0.448	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.006	-0.013	24.789	-0.503	-0.503	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.009	0.013	27.423	0.176	0.176	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.882	-0.952	29.134	9.833	9.833	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.042	0.012	26.558	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.018	0.011	28.845	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.010	-0.010	31.407	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.010	-0.001	29.718	-0.198	-0.198	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.019	0.006	30.433	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.030	0.019	30.962	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.068	-0.019	33.651	-0.342	-0.342	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.060	-0.045	29.528	-0.164	-0.164	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.832	-0.906	32.313	10.155	10.155	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.075	-0.030	34.516	-0.302	-0.302	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.115	-0.046	35.426	-0.317	-0.317	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.012	-0.004	36.652	0.151	0.151	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.028	0.003	36.802	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.024	-0.009	31.142	0.261	0.261	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.081	-0.039	30.235	-0.240	-0.240	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.788	-0.863	26.725	11.447	11.447	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.011	-0.034	26.747	0.545	0.545	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.060	0.017	22.939	0.099	0.099	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.028	0.001	22.574	0.665	0.665	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.055	-0.038	21.895	-0.426	-0.426	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.047	-0.007	24.079	0.747	0.747	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.046	0.028	26.366	-0.330	-0.330	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.066	-0.025	24.336	-0.194	-0.194	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.018	-0.005	19.198	-0.242	-0.242	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.033	0.018	22.377	-0.389	-0.389	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.799	0.881	18.270	-14.924	-14.924	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.018	0.009	15.085	0.568	0.568	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.014	-0.006	11.982	-0.343	-0.343	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.029	0.007	10.488	1.700	1.700	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.093	0.034	6.070	-1.357	-1.357	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.166	-0.138	8.217	-1.401	-1.401	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.846	0.893	9.319	-18.742	-18.742	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.813	-0.873	8.252	25.121	25.121	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.035	-0.001	7.133	3.853	3.853	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.066	-0.048	9.577	-0.442	-0.442	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.810	0.930	11.469	-22.184	-22.184	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.003	0.008	14.572	1.045	1.045	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.040	-0.022	16.703	-0.818	-0.818	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.777	-0.861	19.429	14.384	14.384	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.011	0.005	22.650	-0.260	-0.260	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.027	-0.016	24.323	-0.350	-0.350	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.878	0.954	26.481	-12.250	-12.250	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)