FMO DATABASE

FMODB ID: NN4ZQ

Calculation Name: 2FJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FJR

Chain ID: A

ChEMBL ID:

UniProt ID: P08707

Base Structure: X-ray

Registration Date: 2023-09-24

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1864967.026094
FMO2-HF: Nuclear repulsion	1792555.533797
FMO2-HF: Total energy	-72411.492296
FMO2-MP2: Total energy	-72624.427496

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-5.965	-9.247	16.773	-8.147	-5.344	0.075

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.828 / q_NPA : -0.895

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	6	LEU	0	-0.008	-0.007	3.929	-6.028	-3.980	0.007	-1.074	-0.981	0.006
4	A	7	GLY	0	-0.012	-0.001	5.755	-0.810	-0.810	0.000	0.000	0.000	0.000
5	A	8	TRP	0	0.019	0.010	4.879	-1.260	-1.061	-0.001	-0.006	-0.192	0.000
6	A	9	SER	0	-0.001	-0.009	6.955	1.539	1.539	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.002	-0.028	8.330	0.323	0.323	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.010	-0.010	9.554	-1.019	-1.019	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.820	-0.882	12.044	19.389	19.389	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.015	0.013	9.156	-0.603	-0.603	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.050	-0.024	12.416	-1.061	-1.061	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.733	-0.830	14.678	15.048	15.048	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.860	0.938	12.514	-22.550	-22.550	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.017	-0.009	12.943	-0.517	-0.517	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.087	-0.046	17.225	-0.971	-0.971	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.911	-0.960	20.310	14.009	14.009	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.029	-0.016	19.331	-0.614	-0.614	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.043	-0.060	18.800	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.013	0.017	23.212	-0.612	-0.612	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.098	-0.047	21.964	-0.480	-0.480	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.024	0.010	24.272	0.384	0.384	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.047	-0.033	25.452	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.845	0.899	18.778	-15.326	-15.326	0.000	0.000	0.000	0.000
24	A	27	ILE	0	0.005	0.000	22.383	0.401	0.401	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.043	0.025	24.914	0.133	0.133	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.061	0.030	16.914	0.040	0.040	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.085	-0.040	20.842	0.470	0.470	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.020	-0.024	22.158	0.220	0.220	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.027	-0.022	20.943	-0.678	-0.678	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.042	-0.022	17.685	0.263	0.263	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.950	-0.960	21.279	12.387	12.387	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.052	-0.012	18.261	0.329	0.329	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.035	0.015	22.526	-0.404	-0.404	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.083	0.018	21.972	0.622	0.622	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.031	0.004	21.660	0.486	0.486	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.031	0.005	19.162	0.372	0.372	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.038	0.025	16.746	1.172	1.172	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.009	-0.023	16.872	0.665	0.665	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.023	-0.006	15.319	0.747	0.747	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.776	0.870	12.808	-20.695	-20.695	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.021	-0.025	12.269	1.495	1.495	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.049	-0.017	13.965	-0.195	-0.195	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.794	0.897	9.138	-28.930	-28.930	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.057	0.020	7.105	0.338	0.338	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.014	0.000	5.067	3.061	3.061	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.113	0.062	4.487	-5.763	-5.662	-0.001	-0.007	-0.094	0.000
47	A	50	SER	0	-0.018	0.003	6.963	-0.202	-0.202	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.010	-0.025	1.625	-35.375	-41.005	16.768	-7.060	-4.077	0.069
49	A	52	ASP	-1	-0.806	-0.871	8.459	23.219	23.219	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.048	0.014	11.738	-1.626	-1.626	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.041	0.024	10.482	-1.360	-1.360	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.011	-0.005	12.003	-1.328	-1.328	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.052	-0.031	13.560	-2.028	-2.028	0.000	0.000	0.000	0.000
54	A	57	CYS	0	0.063	0.049	15.892	-1.180	-1.180	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.005	0.029	15.542	-1.102	-1.102	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.058	-0.025	16.847	-1.074	-1.074	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.808	-0.872	19.633	14.326	14.326	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.001	-0.028	20.106	-0.728	-0.728	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.065	-0.043	21.061	-0.705	-0.705	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.003	0.012	18.417	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.028	-0.024	16.798	1.818	1.818	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.054	0.009	10.889	0.589	0.589	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.025	-0.016	11.728	3.316	3.316	0.000	0.000	0.000	0.000
64	A	67	TRP	0	0.017	0.044	12.932	1.549	1.549	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.003	0.001	13.100	0.381	0.381	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.032	-0.031	7.309	0.713	0.713	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.056	-0.035	10.199	0.438	0.438	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.014	0.003	12.286	-0.857	-0.857	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.913	-0.948	13.712	21.441	21.441	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.054	-0.031	17.062	0.098	0.098	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.924	-0.969	20.272	12.357	12.357	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.039	0.023	19.627	0.544	0.544	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.002	-0.006	20.711	0.361	0.361	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.018	-0.005	23.411	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	78	ASN	0	0.011	-0.007	26.124	-0.457	-0.457	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.037	-0.024	27.972	-0.329	-0.329	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.774	0.884	22.548	-13.074	-13.074	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.831	-0.902	26.199	11.063	11.063	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.023	0.035	25.948	-0.434	-0.434	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.102	-0.062	26.597	0.179	0.179	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.828	-0.914	28.940	9.830	9.830	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.017	-0.001	28.872	0.201	0.201	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.812	0.890	28.312	-10.126	-10.126	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.860	0.917	26.879	-12.007	-12.007	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.029	0.032	28.528	0.272	0.272	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.797	-0.891	27.685	11.345	11.345	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.038	0.023	30.416	-0.308	-0.308	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.019	-0.007	31.353	0.097	0.097	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.042	-0.020	36.422	-0.234	-0.234	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.025	-0.003	40.107	0.109	0.109	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.040	-0.052	42.344	-0.227	-0.227	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.814	-0.883	45.007	7.263	7.263	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.839	-0.882	45.390	6.723	6.723	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.022	0.023	41.318	0.128	0.128	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.015	0.000	35.759	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.812	0.904	37.491	-7.427	-7.427	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.044	0.019	32.487	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.808	-0.881	34.181	8.422	8.422	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.828	0.901	32.652	-8.223	-8.223	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.003	0.004	26.532	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.032	-0.006	31.904	-0.156	-0.156	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.016	-0.013	32.294	0.373	0.373	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.010	0.001	32.802	-0.340	-0.340	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.831	-0.907	33.353	9.641	9.641	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.047	0.034	31.592	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.012	-0.021	33.486	-0.321	-0.321	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.066	-0.028	36.699	-0.285	-0.285	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.012	-0.010	34.114	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.022	-0.003	36.329	0.052	0.052	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.922	0.944	34.783	-8.369	-8.369	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.072	0.048	29.217	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.086	-0.031	30.363	-0.169	-0.169	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.023	0.017	25.214	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.763	-0.850	26.215	11.782	11.782	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.029	-0.003	27.983	-0.425	-0.425	0.000	0.000	0.000	0.000
116	A	119	MET	0	-0.097	-0.025	30.540	0.201	0.201	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.015	0.005	33.314	-0.243	-0.243	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.013	-0.011	35.835	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.866	0.926	37.452	-8.587	-8.587	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.019	-0.027	41.599	0.031	0.031	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.768	-0.840	44.614	6.723	6.723	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.005	0.008	47.565	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.797	0.898	45.639	-6.701	-6.701	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.010	-0.015	39.197	0.113	0.113	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.018	-0.027	40.968	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.016	0.008	35.615	0.203	0.203	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.034	-0.022	35.793	-0.205	-0.205	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.751	-0.876	33.209	9.771	9.771	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.822	0.876	28.328	-11.387	-11.387	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.012	0.001	28.141	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.051	0.003	31.733	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.023	0.016	35.359	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.019	0.013	36.973	-0.189	-0.189	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.065	-0.046	40.038	-0.147	-0.147	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.809	-0.902	42.725	6.917	6.917	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.027	0.028	44.902	0.097	0.097	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.010	0.010	44.363	0.020	0.020	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.055	-0.036	37.332	0.303	0.303	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.001	0.015	36.901	-0.199	-0.199	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.016	-0.022	39.698	0.163	0.163	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.812	-0.897	39.015	8.109	8.109	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.003	-0.015	41.377	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.854	0.911	43.839	-6.851	-6.851	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.029	0.025	41.998	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.024	0.013	42.681	0.085	0.085	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.012	-0.017	38.458	0.076	0.076	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.011	-0.026	42.685	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.006	0.001	41.869	0.165	0.165	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.803	0.890	44.500	-6.891	-6.891	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.865	-0.931	45.784	6.879	6.879	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.021	-0.014	43.308	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.016	-0.010	47.336	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.870	0.930	43.136	-7.366	-7.366	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.005	0.004	48.342	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.004	-0.019	49.952	0.123	0.123	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.010	-0.004	50.818	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.901	0.953	45.100	-6.746	-6.746	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.913	0.955	47.296	-5.934	-5.934	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.004	-0.002	44.168	0.094	0.094	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.034	-0.034	48.799	-0.135	-0.135	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.001	0.008	48.063	0.143	0.143	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.044	0.009	50.247	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.036	0.011	50.138	0.149	0.149	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.007	0.013	51.766	0.045	0.045	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.912	0.933	52.748	-5.773	-5.773	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.002	0.012	55.660	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.001	0.013	54.188	0.114	0.114	0.000	0.000	0.000	0.000
168	A	171	PHE	0	-0.036	-0.024	48.534	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.796	-0.881	52.152	5.919	5.919	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.075	-0.031	47.415	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.057	0.039	47.683	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.053	-0.039	41.951	0.038	0.038	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.898	-0.950	42.226	7.335	7.335	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.852	-0.915	43.367	6.662	6.662	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.065	-0.039	43.717	-0.069	-0.069	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.879	0.938	35.309	-8.750	-8.750	0.000	0.000	0.000	0.000
177	A	180	THR	0	0.001	0.003	37.477	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.052	-0.031	35.557	0.232	0.232	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.059	0.026	34.680	0.343	0.343	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.856	0.939	36.444	-8.629	-8.629	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.019	-0.016	37.903	0.197	0.197	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.057	-0.039	35.928	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.039	0.028	39.360	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.051	-0.025	41.028	0.100	0.100	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.052	-0.024	42.416	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	189	SER	0	0.026	-0.013	44.238	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.867	-0.907	45.803	6.955	6.955	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.030	-0.001	49.263	-0.099	-0.099	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.024	-0.014	52.513	-0.229	-0.229	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)