FMO DATABASE

FMODB ID: 3JZJL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2311843.336509
FMO2-HF: Nuclear repulsion	2231626.335366
FMO2-HF: Total energy	-80217.001143
FMO2-MP2: Total energy	-80455.264166

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.
-318.998	-326.313	39.291	-18.56	-13.416	0.181

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 : -0.784 / q_NPA : -0.869

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	0.043	0.020	2.905	-1.170	1.428	0.225	-1.396	-1.427	-0.006
4	A	17	TYR	0	-0.013	-0.039	1.574	-25.088	-35.602	26.284	-9.733	-6.037	0.081
5	A	18	PHE	0	0.039	0.015	6.496	-3.366	-3.366	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.009	-0.015	10.164	0.935	0.935	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.029	0.035	9.463	-1.173	-1.173	0.000	0.000	0.000	0.000
8	A	21	SER	0	-0.031	-0.029	8.832	6.487	6.487	0.000	0.000	0.000	0.000
9	A	22	HIS	0	-0.030	0.012	10.703	-3.646	-3.646	0.000	0.000	0.000	0.000
10	A	23	MET	0	-0.014	-0.018	12.286	-2.527	-2.527	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.005	-0.005	11.906	2.503	2.503	0.000	0.000	0.000	0.000
12	A	25	GLY	0	0.030	0.008	11.210	-1.938	-1.938	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.749	-0.864	7.873	36.022	36.022	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.775	0.878	4.945	-41.454	-41.318	-0.001	-0.004	-0.131	0.000
15	A	28	GLU	-1	-0.879	-0.949	6.430	38.151	38.151	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.039	-0.039	8.968	-1.437	-1.437	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.843	0.917	1.911	-141.874	-141.409	12.783	-7.427	-5.821	0.106
18	A	31	ALA	0	-0.026	-0.019	6.469	-0.764	-0.764	0.000	0.000	0.000	0.000
19	A	32	TRP	0	-0.025	-0.023	8.014	-3.073	-3.073	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.757	-0.877	11.432	20.098	20.098	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.908	0.958	6.688	-41.060	-41.060	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.885	0.949	10.515	-28.754	-28.754	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.035	0.008	14.021	-2.079	-2.079	0.000	0.000	0.000	0.000
24	A	37	ARG	1	0.896	0.920	16.862	-14.498	-14.498	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.059	0.026	19.629	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	39	ASN	0	0.068	0.027	21.397	0.035	0.035	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.813	-0.864	19.862	16.006	16.006	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.880	0.940	15.391	-21.389	-21.389	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.776	-0.868	20.078	14.057	14.057	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.024	-0.002	23.581	-0.499	-0.499	0.000	0.000	0.000	0.000
31	A	44	VAL	0	0.022	0.006	19.085	-0.443	-0.443	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.842	0.917	21.399	-14.866	-14.866	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.800	-0.878	23.694	10.582	10.582	0.000	0.000	0.000	0.000
34	A	47	TYR	0	-0.023	-0.023	24.077	-0.662	-0.662	0.000	0.000	0.000	0.000
35	A	48	THR	0	-0.053	-0.055	22.647	-0.145	-0.145	0.000	0.000	0.000	0.000
36	A	49	ALA	0	-0.026	0.005	25.208	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.020	-0.027	28.196	-0.450	-0.450	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.085	0.051	28.015	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.926	0.968	29.875	-9.979	-9.979	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.013	0.005	33.151	-0.207	-0.207	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.030	0.020	30.427	-0.197	-0.197	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.046	0.014	28.688	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.028	-0.007	32.645	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	57	TYR	0	-0.086	-0.063	35.183	-0.316	-0.316	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.027	0.020	30.659	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	59	ARG	1	0.837	0.871	33.715	-9.571	-9.571	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.028	-0.005	36.672	-0.155	-0.155	0.000	0.000	0.000	0.000
48	A	61	ASN	0	-0.017	-0.004	38.547	-0.365	-0.365	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.822	-0.899	37.254	7.966	7.966	0.000	0.000	0.000	0.000
50	A	63	GLY	0	-0.058	-0.037	34.119	0.177	0.177	0.000	0.000	0.000	0.000
51	A	64	LYS	1	0.814	0.904	34.676	-7.797	-7.797	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.012	-0.013	32.625	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.008	0.003	37.054	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	67	PHE	0	0.001	0.012	39.892	-0.174	-0.174	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.904	0.962	38.350	-8.357	-8.357	0.000	0.000	0.000	0.000
56	A	69	PRO	0	0.108	0.057	37.701	0.329	0.329	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.789	-0.884	36.267	9.019	9.019	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.023	-0.010	33.736	0.345	0.345	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.723	-0.844	32.858	9.267	9.267	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.830	0.887	32.498	-8.517	-8.517	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.804	0.890	29.592	-10.212	-10.212	0.000	0.000	0.000	0.000
62	A	75	ILE	0	0.041	0.014	28.227	0.500	0.500	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.045	0.026	27.770	0.446	0.446	0.000	0.000	0.000	0.000
64	A	77	LYS	1	0.867	0.932	25.918	-10.695	-10.695	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.024	0.019	22.409	0.740	0.740	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.777	-0.851	22.950	12.470	12.470	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.842	-0.911	22.863	13.417	13.417	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.003	-0.001	19.933	0.802	0.802	0.000	0.000	0.000	0.000
69	A	82	LEU	0	0.006	0.000	18.362	1.240	1.240	0.000	0.000	0.000	0.000
70	A	83	LYS	1	0.812	0.895	18.466	-12.277	-12.277	0.000	0.000	0.000	0.000
71	A	84	LYS	1	0.788	0.883	15.470	-17.420	-17.420	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.038	-0.035	12.778	2.125	2.125	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.939	0.971	13.567	-18.394	-18.394	0.000	0.000	0.000	0.000
74	A	87	LEU	0	-0.005	0.011	13.084	1.899	1.899	0.000	0.000	0.000	0.000
75	A	88	SER	0	0.069	0.030	9.076	-1.775	-1.775	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.940	-0.962	12.186	23.226	23.226	0.000	0.000	0.000	0.000
77	A	90	THR	0	0.001	-0.011	14.802	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.036	0.034	14.609	0.220	0.220	0.000	0.000	0.000	0.000
79	A	92	GLN	0	-0.016	-0.018	17.856	-1.436	-1.436	0.000	0.000	0.000	0.000
80	A	93	VAL	0	0.000	0.013	18.971	0.606	0.606	0.000	0.000	0.000	0.000
81	A	94	TYR	0	-0.045	-0.057	21.484	-1.011	-1.011	0.000	0.000	0.000	0.000
82	A	95	ARG	1	0.835	0.893	24.653	-10.904	-10.904	0.000	0.000	0.000	0.000
83	A	96	GLY	0	0.047	0.033	27.454	-0.179	-0.179	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.846	-0.915	30.494	10.581	10.581	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.771	-0.889	33.405	8.735	8.735	0.000	0.000	0.000	0.000
86	A	99	THR	0	-0.003	-0.028	37.215	0.118	0.118	0.000	0.000	0.000	0.000
87	A	100	SER	0	-0.030	-0.021	38.286	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.030	-0.009	33.185	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.017	0.011	37.344	0.042	0.042	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.050	0.037	40.399	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.910	0.923	42.883	-7.232	-7.232	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.911	-0.937	46.500	6.724	6.724	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.032	0.007	43.804	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	107	GLN	0	-0.004	0.000	43.039	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	108	ASN	0	0.014	0.008	44.482	0.230	0.230	0.000	0.000	0.000	0.000
96	A	109	SER	0	0.031	0.025	47.025	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	110	ILE	0	-0.032	-0.003	42.521	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	111	TYR	0	-0.032	-0.055	39.672	0.139	0.139	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.035	0.024	45.591	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.022	0.013	48.126	0.028	0.028	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.042	-0.029	42.660	0.139	0.139	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.897	0.945	44.193	-6.922	-6.922	0.000	0.000	0.000	0.000
103	A	116	VAL	0	0.032	0.017	41.304	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	117	ASN	0	0.023	0.009	44.600	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.871	0.904	44.880	-7.133	-7.133	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.868	-0.923	47.329	6.129	6.129	0.000	0.000	0.000	0.000
107	A	120	LEU	0	0.010	-0.006	46.996	0.008	0.008	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.059	0.014	39.686	0.088	0.088	0.000	0.000	0.000	0.000
109	A	122	ARG	1	0.881	0.960	44.004	-6.397	-6.397	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.957	0.965	45.548	-6.175	-6.175	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.015	0.016	40.553	0.047	0.047	0.000	0.000	0.000	0.000
112	A	125	ARG	1	0.801	0.871	40.319	-7.223	-7.223	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.812	-0.888	41.629	7.198	7.198	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.802	-0.885	43.057	7.473	7.473	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.039	-0.034	37.356	0.247	0.247	0.000	0.000	0.000	0.000
116	A	129	GLN	0	0.035	0.007	37.138	0.337	0.337	0.000	0.000	0.000	0.000
117	A	130	GLY	0	-0.031	-0.003	36.925	-0.207	-0.207	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.831	0.921	37.192	-7.405	-7.405	0.000	0.000	0.000	0.000
119	A	132	ILE	0	0.002	0.003	33.032	0.314	0.314	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.852	0.923	33.849	-8.541	-8.541	0.000	0.000	0.000	0.000
121	A	134	THR	0	0.050	0.011	32.188	0.345	0.345	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.810	-0.850	29.701	9.727	9.727	0.000	0.000	0.000	0.000
123	A	136	TYR	0	-0.026	-0.018	30.778	0.355	0.355	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.004	-0.008	30.794	0.056	0.056	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.007	-0.050	24.876	0.044	0.044	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.010	0.000	25.358	-0.303	-0.303	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.007	-0.020	23.071	0.487	0.487	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.067	-0.033	21.773	-0.612	-0.612	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.006	-0.004	21.089	0.667	0.667	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.017	0.006	14.983	-0.408	-0.408	0.000	0.000	0.000	0.000
131	A	144	VAL	0	-0.020	-0.006	18.687	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	145	SER	0	0.032	0.020	16.354	1.441	1.441	0.000	0.000	0.000	0.000
133	A	146	ASN	0	0.003	-0.006	18.089	0.547	0.547	0.000	0.000	0.000	0.000
134	A	147	GLN	0	0.049	0.035	20.962	-1.284	-1.284	0.000	0.000	0.000	0.000
135	A	148	GLN	0	0.028	0.011	23.061	0.292	0.292	0.000	0.000	0.000	0.000
136	A	149	PHE	0	-0.024	-0.028	24.056	-0.543	-0.543	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.016	-0.006	28.164	-0.121	-0.121	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.027	0.006	30.397	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	152	ARG	1	0.846	0.937	32.197	-9.813	-9.813	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.027	0.010	35.022	0.048	0.048	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.017	0.008	33.773	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.030	0.021	28.345	0.272	0.272	0.000	0.000	0.000	0.000
143	A	156	THR	0	0.013	0.015	28.991	-0.179	-0.179	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.028	-0.010	25.042	0.251	0.251	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.006	0.004	24.277	-0.399	-0.399	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.934	0.972	22.708	-11.353	-11.353	0.000	0.000	0.000	0.000
147	A	160	VAL	0	0.008	-0.007	19.349	-0.574	-0.574	0.000	0.000	0.000	0.000
148	A	161	PRO	0	0.015	0.016	19.479	0.766	0.766	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.934	0.953	14.660	-19.311	-19.311	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.023	-0.009	16.669	-0.865	-0.865	0.000	0.000	0.000	0.000
151	A	164	ALA	0	-0.018	-0.011	18.094	-0.435	-0.435	0.000	0.000	0.000	0.000
152	A	165	HIS	0	-0.020	-0.007	17.623	0.630	0.630	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.008	-0.005	16.745	-0.883	-0.883	0.000	0.000	0.000	0.000
154	A	167	GLY	0	0.028	0.045	15.960	1.246	1.246	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.029	-0.020	13.403	-0.241	-0.241	0.000	0.000	0.000	0.000
156	A	169	VAL	0	0.021	-0.003	15.525	0.280	0.280	0.000	0.000	0.000	0.000
157	A	170	ASP	-1	-0.785	-0.879	15.718	20.335	20.335	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.787	0.880	17.516	-15.310	-15.310	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.032	-0.004	15.995	-1.009	-1.009	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.015	-0.023	20.150	-0.444	-0.444	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.017	0.006	22.336	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	175	TYR	0	0.019	0.011	23.677	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.847	0.912	24.784	-11.991	-11.991	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.049	0.050	22.248	0.007	0.007	0.000	0.000	0.000	0.000
165	A	178	GLN	0	-0.002	0.023	18.934	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	179	TYR	0	0.046	0.011	13.087	0.691	0.691	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.851	-0.898	16.885	13.265	13.265	0.000	0.000	0.000	0.000
168	A	181	LEU	0	0.029	0.016	16.063	0.867	0.867	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.020	-0.004	18.500	-1.155	-1.155	0.000	0.000	0.000	0.000
170	A	183	LEU	0	0.024	0.006	20.154	0.490	0.490	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.027	0.006	21.188	-0.469	-0.469	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.841	0.933	23.994	-11.165	-11.165	0.000	0.000	0.000	0.000
173	A	186	ASN	0	-0.012	-0.005	27.725	0.061	0.061	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.008	0.006	25.653	0.008	0.008	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.885	0.931	27.914	-10.736	-10.736	0.000	0.000	0.000	0.000
176	A	189	TYR	0	-0.001	-0.014	28.293	0.423	0.423	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.921	0.979	30.011	-9.633	-9.633	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.011	0.008	31.116	0.380	0.380	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.826	-0.895	30.139	10.121	10.121	0.000	0.000	0.000	0.000
180	A	193	LYS	1	0.914	0.959	33.289	-9.170	-9.170	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.008	0.003	34.222	0.187	0.187	0.000	0.000	0.000	0.000
182	A	195	TYR	0	-0.114	-0.080	32.271	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	196	ILE	0	0.000	0.007	37.760	0.093	0.093	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.002	0.008	33.091	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	198	VAL	0	0.019	0.005	37.543	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	199	ASN	0	0.009	0.011	36.135	0.031	0.031	0.000	0.000	0.000	0.000
187	A	200	LYS	1	0.980	0.982	38.741	-7.949	-7.949	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.012	0.002	40.577	0.055	0.055	0.000	0.000	0.000	0.000
189	A	202	SER	0	-0.009	-0.004	38.767	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.766	-0.849	40.111	7.245	7.245	0.000	0.000	0.000	0.000
191	A	204	THR	0	0.033	0.041	34.095	0.100	0.100	0.000	0.000	0.000	0.000
192	A	205	ILE	0	0.003	0.013	37.083	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	206	LYS	1	0.802	0.899	29.094	-10.405	-10.405	0.000	0.000	0.000	0.000
194	A	207	ILE	0	0.020	-0.001	32.321	-0.255	-0.255	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.833	-0.911	29.478	10.614	10.614	0.000	0.000	0.000	0.000
196	A	209	ALA	0	-0.004	0.001	28.656	-0.361	-0.361	0.000	0.000	0.000	0.000
197	A	210	THR	0	-0.045	-0.040	25.829	0.662	0.662	0.000	0.000	0.000	0.000
198	A	211	VAL	0	0.003	0.000	23.445	-0.408	-0.408	0.000	0.000	0.000	0.000
199	A	212	GLN	0	-0.015	-0.018	25.479	0.362	0.362	0.000	0.000	0.000	0.000
200	A	213	PRO	0	-0.008	0.007	23.687	-0.168	-0.168	0.000	0.000	0.000	0.000

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