FMO DATABASE

FMODB ID: NN8NQ

Calculation Name: 4TR5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TR5

Chain ID: A

ChEMBL ID:

UniProt ID: W2E3J5

Base Structure: X-ray

Registration Date: 2023-09-22

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2308362.238305
FMO2-HF: Nuclear repulsion	2228146.954019
FMO2-HF: Total energy	-80215.284286
FMO2-MP2: Total energy	-80453.419389

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:14:GLU)

Summations of interaction energy for fragment #1(A:14: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.
-226.348	-225.943	19.786	-10.721	-9.468	0.097

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.952

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	16	LEU	0	0.054	0.028	2.850	2.552	5.523	0.339	-1.593	-1.717	0.000
4	A	17	TYR	0	-0.067	-0.051	1.801	-35.141	-37.863	19.448	-9.115	-7.610	0.097
5	A	18	PHE	0	0.032	0.006	6.634	-1.955	-1.955	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.003	-0.008	10.222	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.008	0.024	9.509	-0.838	-0.838	0.000	0.000	0.000	0.000
8	A	21	SER	0	-0.080	-0.052	9.442	2.862	2.862	0.000	0.000	0.000	0.000
9	A	22	HIS	0	0.017	0.027	10.695	-2.604	-2.604	0.000	0.000	0.000	0.000
10	A	23	MET	0	-0.010	-0.019	13.504	-2.115	-2.115	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.014	-0.010	12.819	1.911	1.911	0.000	0.000	0.000	0.000
12	A	25	GLY	0	0.044	0.020	11.851	-1.639	-1.639	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.832	-0.919	9.561	28.923	28.923	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.892	0.958	4.561	-47.648	-47.492	-0.001	-0.013	-0.141	0.000
15	A	28	GLU	-1	-0.890	-0.955	8.096	33.948	33.948	0.000	0.000	0.000	0.000
16	A	29	TYR	0	0.011	0.006	10.367	-1.364	-1.364	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.994	0.996	6.520	-39.300	-39.300	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.012	-0.015	7.559	-0.970	-0.970	0.000	0.000	0.000	0.000
19	A	32	TRP	0	-0.024	-0.026	9.272	-1.607	-1.607	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.872	-0.946	12.902	17.708	17.708	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.845	0.925	8.273	-31.212	-31.212	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.873	0.923	10.807	-27.478	-27.478	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.049	-0.007	14.452	-1.620	-1.620	0.000	0.000	0.000	0.000
24	A	37	ARG	1	0.925	0.957	17.739	-13.956	-13.956	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.054	0.016	20.561	0.058	0.058	0.000	0.000	0.000	0.000
26	A	39	ASN	0	0.038	0.004	22.262	0.002	0.002	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.819	-0.896	20.644	15.187	15.187	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.980	1.001	16.681	-18.660	-18.660	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.881	-0.943	21.618	12.421	12.421	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.011	-0.003	25.193	-0.413	-0.413	0.000	0.000	0.000	0.000
31	A	44	VAL	0	0.027	0.016	21.097	-0.352	-0.352	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.931	0.972	22.995	-13.335	-13.335	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.838	-0.898	25.471	10.041	10.041	0.000	0.000	0.000	0.000
34	A	47	TYR	0	-0.017	-0.018	26.228	-0.605	-0.605	0.000	0.000	0.000	0.000
35	A	48	THR	0	-0.058	-0.044	24.951	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	49	ALA	0	-0.045	-0.005	27.462	-0.242	-0.242	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.006	-0.009	30.413	-0.363	-0.363	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.104	0.051	30.106	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.928	0.948	31.957	-9.365	-9.365	0.000	0.000	0.000	0.000
40	A	53	PRO	0	-0.001	0.003	35.010	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.035	0.025	32.383	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.051	0.010	30.498	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.028	-0.007	34.343	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	57	TYR	0	-0.061	-0.026	36.323	-0.328	-0.328	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.026	0.010	32.107	-0.146	-0.146	0.000	0.000	0.000	0.000
46	A	59	ARG	1	0.866	0.926	34.262	-9.353	-9.353	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.040	-0.006	38.238	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	61	ASN	0	-0.039	-0.018	40.044	-0.348	-0.348	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.905	-0.948	38.562	7.922	7.922	0.000	0.000	0.000	0.000
50	A	63	GLY	0	-0.065	-0.043	35.510	0.118	0.118	0.000	0.000	0.000	0.000
51	A	64	LYS	1	0.936	0.974	35.860	-7.481	-7.481	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.045	-0.028	33.596	0.020	0.020	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.020	0.008	38.255	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.013	0.004	41.024	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.927	0.965	39.803	-8.069	-8.069	0.000	0.000	0.000	0.000
56	A	69	PRO	0	0.107	0.059	38.992	0.291	0.291	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.850	-0.941	37.686	8.771	8.771	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.043	-0.020	35.350	0.295	0.295	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.739	-0.883	34.280	9.009	9.009	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.888	0.946	33.535	-8.349	-8.349	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.849	0.912	30.712	-9.477	-9.477	0.000	0.000	0.000	0.000
62	A	75	ILE	0	0.037	0.024	29.379	0.460	0.460	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.014	0.015	29.059	0.402	0.402	0.000	0.000	0.000	0.000
64	A	77	LYS	1	0.905	0.952	27.075	-10.593	-10.593	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.009	0.010	24.095	0.652	0.652	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.771	-0.869	24.121	12.175	12.175	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.886	-0.939	23.698	13.540	13.540	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.005	0.011	20.732	0.798	0.798	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.005	-0.011	19.240	1.142	1.142	0.000	0.000	0.000	0.000
70	A	83	LYS	1	0.869	0.941	19.536	-12.303	-12.303	0.000	0.000	0.000	0.000
71	A	84	LYS	1	0.798	0.919	15.921	-16.159	-16.159	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.014	0.006	13.327	1.423	1.423	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.959	0.986	13.778	-19.495	-19.495	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.002	0.011	13.162	2.068	2.068	0.000	0.000	0.000	0.000
75	A	88	SER	0	0.033	0.014	9.002	-2.062	-2.062	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.908	-0.963	10.749	26.871	26.871	0.000	0.000	0.000	0.000
77	A	90	THR	0	-0.042	-0.031	13.939	-0.409	-0.409	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.033	0.034	14.798	0.385	0.385	0.000	0.000	0.000	0.000
79	A	92	GLN	0	-0.009	-0.019	17.601	-1.479	-1.479	0.000	0.000	0.000	0.000
80	A	93	VAL	0	-0.014	0.010	19.629	0.492	0.492	0.000	0.000	0.000	0.000
81	A	94	TYR	0	-0.034	-0.042	21.877	-0.878	-0.878	0.000	0.000	0.000	0.000
82	A	95	ARG	1	0.839	0.907	25.291	-10.707	-10.707	0.000	0.000	0.000	0.000
83	A	96	GLY	0	0.024	0.032	28.273	-0.207	-0.207	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.863	-0.945	31.299	10.107	10.107	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.825	-0.920	34.492	8.378	8.378	0.000	0.000	0.000	0.000
86	A	99	THR	0	-0.006	-0.019	38.242	0.112	0.112	0.000	0.000	0.000	0.000
87	A	100	SER	0	-0.003	-0.014	39.730	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.026	-0.008	34.219	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	102	PHE	0	-0.008	-0.001	38.198	0.061	0.061	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.038	0.032	41.130	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.967	0.937	43.650	-6.908	-6.908	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.926	-0.938	47.279	6.637	6.637	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.052	0.014	44.465	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	107	GLN	0	-0.062	-0.010	44.158	0.021	0.021	0.000	0.000	0.000	0.000
95	A	108	ASN	0	0.016	-0.005	45.251	0.152	0.152	0.000	0.000	0.000	0.000
96	A	109	SER	0	0.031	0.031	48.306	-0.096	-0.096	0.000	0.000	0.000	0.000
97	A	110	ILE	0	-0.040	-0.032	43.090	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	111	TYR	0	-0.065	-0.087	40.420	0.130	0.130	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.029	0.013	46.370	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.012	0.010	49.040	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.005	-0.018	43.675	0.118	0.118	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.950	0.989	44.698	-6.711	-6.711	0.000	0.000	0.000	0.000
103	A	116	VAL	0	0.022	0.014	41.659	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	117	ASN	0	0.041	0.030	45.018	-0.098	-0.098	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.905	0.927	45.007	-7.062	-7.062	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.915	-0.961	47.530	6.151	6.151	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.025	-0.009	47.598	0.027	0.027	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.019	0.009	39.678	0.106	0.106	0.000	0.000	0.000	0.000
109	A	122	ARG	1	0.911	0.954	44.184	-6.506	-6.506	0.000	0.000	0.000	0.000
110	A	123	LYS	1	1.040	1.025	45.888	-6.235	-6.235	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.016	0.011	40.908	0.077	0.077	0.000	0.000	0.000	0.000
112	A	125	ARG	1	0.888	0.937	40.472	-7.327	-7.327	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.911	-0.956	41.721	7.215	7.215	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.968	-0.967	42.586	7.415	7.415	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.050	-0.033	38.272	0.228	0.228	0.000	0.000	0.000	0.000
116	A	129	GLN	0	0.030	0.006	37.244	0.398	0.398	0.000	0.000	0.000	0.000
117	A	130	GLY	0	-0.016	-0.009	36.735	-0.190	-0.190	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.897	0.961	37.352	-7.539	-7.539	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.002	-0.003	33.230	0.309	0.309	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.917	0.963	34.074	-8.625	-8.625	0.000	0.000	0.000	0.000
121	A	134	THR	0	0.038	0.001	32.808	0.399	0.399	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.827	-0.882	30.572	9.617	9.617	0.000	0.000	0.000	0.000
123	A	136	TYR	0	0.006	-0.007	31.582	0.385	0.385	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.004	-0.001	32.201	0.063	0.063	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.006	-0.031	26.307	0.037	0.037	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.023	0.001	26.563	-0.330	-0.330	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.008	-0.007	24.746	0.471	0.471	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.049	-0.028	22.328	-0.367	-0.367	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.008	-0.008	22.096	0.408	0.408	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.037	0.019	15.863	-0.289	-0.289	0.000	0.000	0.000	0.000
131	A	144	VAL	0	-0.016	-0.003	19.447	-0.175	-0.175	0.000	0.000	0.000	0.000
132	A	145	SER	0	0.028	0.032	17.306	1.259	1.259	0.000	0.000	0.000	0.000
133	A	146	ASN	0	0.048	0.006	18.741	0.363	0.363	0.000	0.000	0.000	0.000
134	A	147	GLN	0	-0.012	-0.005	21.597	-1.177	-1.177	0.000	0.000	0.000	0.000
135	A	148	GLN	0	0.026	0.020	23.778	0.145	0.145	0.000	0.000	0.000	0.000
136	A	149	PHE	0	-0.039	-0.031	25.116	-0.522	-0.522	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.012	-0.003	29.038	0.034	0.034	0.000	0.000	0.000	0.000
138	A	151	MET	0	0.008	0.004	31.625	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	152	ARG	1	0.882	0.963	33.205	-9.654	-9.654	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.061	0.037	35.796	0.064	0.064	0.000	0.000	0.000	0.000
141	A	154	VAL	0	0.001	0.016	34.476	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.012	0.020	28.477	0.245	0.245	0.000	0.000	0.000	0.000
143	A	156	THR	0	0.004	-0.006	28.923	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.089	-0.036	25.336	0.229	0.229	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.031	0.015	24.312	-0.303	-0.303	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.965	0.992	22.267	-12.127	-12.127	0.000	0.000	0.000	0.000
147	A	160	VAL	0	0.011	-0.003	19.402	-0.569	-0.569	0.000	0.000	0.000	0.000
148	A	161	PRO	0	0.021	0.016	19.235	0.875	0.875	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.985	0.991	14.383	-20.367	-20.367	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.051	-0.026	16.429	-0.867	-0.867	0.000	0.000	0.000	0.000
151	A	164	ALA	0	-0.016	0.002	17.991	-0.656	-0.656	0.000	0.000	0.000	0.000
152	A	165	HIS	0	-0.007	-0.010	17.886	0.586	0.586	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.002	-0.012	17.498	-0.846	-0.846	0.000	0.000	0.000	0.000
154	A	167	GLY	0	0.033	0.036	17.281	0.938	0.938	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.019	-0.008	14.141	0.190	0.190	0.000	0.000	0.000	0.000
156	A	169	VAL	0	0.005	-0.001	17.480	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	170	ASP	-1	-0.846	-0.920	18.315	17.605	17.605	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.820	0.899	19.737	-13.579	-13.579	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.051	-0.002	17.684	-0.804	-0.804	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.029	-0.054	21.873	-0.374	-0.374	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.023	-0.008	23.648	0.030	0.030	0.000	0.000	0.000	0.000
162	A	175	TYR	0	0.014	0.021	24.948	0.123	0.123	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.888	0.943	26.139	-11.313	-11.313	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.036	0.074	24.127	0.098	0.098	0.000	0.000	0.000	0.000
165	A	178	GLN	0	0.023	0.001	20.165	0.228	0.228	0.000	0.000	0.000	0.000
166	A	179	TYR	0	0.082	0.044	14.549	0.091	0.091	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.869	-0.933	18.452	12.866	12.866	0.000	0.000	0.000	0.000
168	A	181	LEU	0	-0.003	0.007	17.024	0.980	0.980	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.046	-0.026	19.631	-0.989	-0.989	0.000	0.000	0.000	0.000
170	A	183	LEU	0	-0.004	-0.009	21.582	0.469	0.469	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.043	0.012	22.308	-0.492	-0.492	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.826	0.916	25.054	-10.764	-10.764	0.000	0.000	0.000	0.000
173	A	186	ASN	0	-0.054	-0.042	28.581	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.010	0.015	26.375	0.162	0.162	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.959	0.977	28.573	-10.704	-10.704	0.000	0.000	0.000	0.000
176	A	189	TYR	0	0.004	-0.006	28.524	0.427	0.427	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.929	0.969	30.078	-9.863	-9.863	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.017	0.008	31.195	0.345	0.345	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.828	-0.831	29.518	10.541	10.541	0.000	0.000	0.000	0.000
180	A	193	LYS	1	0.933	0.959	33.062	-9.206	-9.206	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.006	0.004	34.182	0.189	0.189	0.000	0.000	0.000	0.000
182	A	195	TYR	0	-0.125	-0.091	31.583	-0.362	-0.362	0.000	0.000	0.000	0.000
183	A	196	ILE	0	0.010	0.008	37.352	0.129	0.129	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.001	0.002	32.894	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	198	VAL	0	0.011	0.002	37.361	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	199	ASN	0	-0.006	0.000	35.408	0.076	0.076	0.000	0.000	0.000	0.000
187	A	200	LYS	1	1.004	0.990	38.882	-7.930	-7.930	0.000	0.000	0.000	0.000
188	A	201	GLY	0	-0.011	-0.008	40.606	0.077	0.077	0.000	0.000	0.000	0.000
189	A	202	SER	0	0.016	0.009	38.903	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.815	-0.886	40.211	7.388	7.388	0.000	0.000	0.000	0.000
191	A	204	THR	0	0.036	0.068	34.301	0.009	0.009	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.033	-0.014	37.279	-0.047	-0.047	0.000	0.000	0.000	0.000
193	A	206	LYS	1	0.890	0.944	28.838	-10.585	-10.585	0.000	0.000	0.000	0.000
194	A	207	ILE	0	0.012	-0.003	32.378	-0.219	-0.219	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.847	-0.914	29.572	11.044	11.044	0.000	0.000	0.000	0.000
196	A	209	ALA	0	0.009	-0.001	28.780	-0.329	-0.329	0.000	0.000	0.000	0.000
197	A	210	THR	0	-0.060	-0.103	25.539	0.667	0.667	0.000	0.000	0.000	0.000
198	A	211	VAL	0	-0.022	-0.004	24.002	-0.448	-0.448	0.000	0.000	0.000	0.000
199	A	212	GLN	0	-0.013	-0.013	25.371	0.511	0.511	0.000	0.000	0.000	0.000
200	A	213	PRO	0	0.000	0.009	23.448	-0.176	-0.176	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)