FMO DATABASE

FMODB ID: MVRVZ

Calculation Name: 5CRB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CRB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZTK4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	192
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2068270.386134
FMO2-HF: Nuclear repulsion	1994449.162117
FMO2-HF: Total energy	-73821.224018
FMO2-MP2: Total energy	-74034.574708

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:9:PRO)

Summations of interaction energy for fragment #1(A:9:PRO)

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.
-12.114	-3.619	4.536	-5.505	-7.525	-0.04

Interaction energy analysis for fragmet #1(A:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	11	TYR	0	-0.003	0.015	3.668	-0.664	0.912	-0.016	-0.643	-0.917	0.003
4	A	12	VAL	0	-0.015	-0.006	2.783	0.390	1.081	0.050	-0.213	-0.528	0.001
5	A	13	GLU	-1	-0.872	-0.933	2.464	-9.401	-7.173	2.030	-1.718	-2.539	-0.023
6	A	14	GLY	0	-0.021	-0.006	4.284	0.935	1.023	-0.001	-0.010	-0.077	0.000
7	A	15	VAL	0	-0.073	-0.049	6.575	0.107	0.107	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.782	-0.894	7.787	-0.753	-0.753	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.038	-0.012	7.030	-0.492	-0.492	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.053	0.015	5.568	0.620	0.620	0.000	0.000	0.000	0.000
11	A	19	GLN	0	0.002	-0.012	8.324	0.333	0.333	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.880	-0.949	8.013	-1.094	-1.094	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.044	0.016	7.762	0.150	0.150	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.089	-0.020	8.396	0.264	0.264	0.000	0.000	0.000	0.000
15	A	23	HIS	0	0.027	0.022	11.949	0.110	0.110	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.007	0.014	9.845	0.109	0.109	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.009	0.013	11.428	0.107	0.107	0.000	0.000	0.000	0.000
18	A	26	PHE	0	-0.016	-0.030	12.945	0.096	0.096	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.004	0.007	15.117	0.058	0.058	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.803	0.895	14.097	0.232	0.232	0.000	0.000	0.000	0.000
21	A	29	MET	0	-0.081	-0.021	16.087	0.044	0.044	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.046	0.029	18.535	0.030	0.030	0.000	0.000	0.000	0.000
23	A	31	TYR	0	-0.094	-0.065	19.892	0.026	0.026	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.022	-0.003	20.837	0.008	0.008	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.939	-0.976	18.471	-0.268	-0.268	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.055	-0.013	16.791	0.016	0.016	0.000	0.000	0.000	0.000
27	A	35	THR	0	-0.019	-0.021	18.728	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.020	-0.028	16.513	0.002	0.002	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.039	0.005	18.913	0.036	0.036	0.000	0.000	0.000	0.000
30	A	38	SER	0	-0.043	-0.019	18.629	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.020	-0.011	20.361	0.045	0.045	0.000	0.000	0.000	0.000
32	A	40	TYR	0	0.066	0.046	18.376	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	41	ASN	0	-0.024	-0.029	22.043	0.016	0.016	0.000	0.000	0.000	0.000
34	A	42	GLY	0	-0.023	-0.008	24.313	0.020	0.020	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.014	-0.017	25.605	0.014	0.014	0.000	0.000	0.000	0.000
36	A	44	PRO	0	-0.031	-0.020	24.814	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.029	0.016	22.526	0.026	0.026	0.000	0.000	0.000	0.000
38	A	46	ILE	0	0.029	-0.016	23.385	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.820	-0.894	24.917	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	48	THR	0	0.039	-0.004	26.735	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	49	GLY	0	-0.004	0.006	29.489	0.004	0.004	0.000	0.000	0.000	0.000
42	A	50	ALA	0	-0.006	-0.021	24.634	0.006	0.006	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.010	0.025	25.761	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.007	-0.007	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.904	0.972	25.514	0.164	0.164	0.000	0.000	0.000	0.000
46	A	54	GLN	0	-0.018	0.005	22.041	0.011	0.011	0.000	0.000	0.000	0.000
47	A	55	GLY	0	0.017	0.021	26.121	0.001	0.001	0.000	0.000	0.000	0.000
48	A	56	PHE	0	-0.027	-0.026	20.377	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	57	MET	0	-0.022	-0.008	21.462	0.007	0.007	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.032	0.038	16.895	0.009	0.009	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.012	-0.015	19.084	0.006	0.006	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.029	0.027	13.547	0.005	0.005	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.041	-0.045	17.368	0.052	0.052	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.005	-0.009	18.169	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.044	0.032	15.563	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.010	-0.021	17.895	0.059	0.059	0.000	0.000	0.000	0.000
57	A	65	PRO	0	-0.073	-0.025	17.937	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	66	HIS	0	-0.008	-0.004	17.538	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.880	0.948	15.463	0.321	0.321	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.811	-0.896	11.276	-0.611	-0.611	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.015	-0.011	9.870	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	70	GLY	0	0.021	-0.007	12.383	0.120	0.120	0.000	0.000	0.000	0.000
63	A	71	HIS	1	0.704	0.782	15.240	0.419	0.419	0.000	0.000	0.000	0.000
64	A	72	TRP	0	0.020	0.025	11.550	0.166	0.166	0.000	0.000	0.000	0.000
65	A	73	ILE	0	-0.040	-0.019	16.980	0.038	0.038	0.000	0.000	0.000	0.000
66	A	74	MET	0	-0.022	0.006	19.755	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.020	0.002	21.858	0.027	0.027	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.011	-0.002	24.691	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.860	0.930	27.146	0.143	0.143	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.015	0.016	30.285	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	79	PRO	0	0.046	0.017	33.092	0.004	0.004	0.000	0.000	0.000	0.000
72	A	80	GLY	0	-0.023	-0.009	36.434	0.001	0.001	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.018	-0.002	36.682	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	82	GLN	0	0.005	0.018	35.662	0.002	0.002	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.018	-0.007	30.043	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	84	TYR	0	-0.002	-0.018	29.448	0.009	0.009	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.019	0.028	25.445	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	86	PHE	0	0.018	0.001	20.750	0.015	0.015	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.665	-0.808	22.670	-0.355	-0.355	0.000	0.000	0.000	0.000
80	A	88	PRO	0	0.017	0.030	18.745	0.028	0.028	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.044	-0.028	20.399	0.010	0.010	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.015	-0.006	23.258	0.023	0.023	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.838	0.911	26.663	0.149	0.149	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.021	0.001	29.674	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.037	-0.038	24.123	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.057	0.021	26.317	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.868	-0.935	27.205	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	96	GLY	0	-0.026	0.002	28.136	0.010	0.010	0.000	0.000	0.000	0.000
89	A	97	TYR	0	-0.021	-0.022	22.849	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	98	GLN	0	-0.024	-0.015	27.785	0.004	0.004	0.000	0.000	0.000	0.000
91	A	99	ASN	0	0.007	-0.005	30.682	0.006	0.006	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.016	-0.001	27.874	0.006	0.006	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.052	0.012	24.885	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.016	0.007	29.183	0.004	0.004	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.060	-0.028	32.589	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.030	-0.009	28.669	0.003	0.003	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.028	0.002	29.676	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.009	0.003	32.925	0.008	0.008	0.000	0.000	0.000	0.000
99	A	107	MET	0	0.040	0.025	36.044	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	GLY	0	-0.026	-0.016	39.482	0.002	0.002	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.073	-0.033	35.407	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	THR	0	-0.017	-0.011	36.611	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.018	0.017	29.409	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.053	-0.015	32.934	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	VAL	0	0.019	0.006	28.712	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.011	0.000	27.401	0.014	0.014	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.072	-0.025	29.414	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	116	ASN	0	-0.001	-0.010	25.219	0.013	0.013	0.000	0.000	0.000	0.000
109	A	117	GLY	0	-0.004	-0.016	28.939	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	SER	0	0.005	0.001	26.501	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	119	GLY	0	-0.020	-0.019	25.178	0.009	0.009	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.007	-0.007	23.523	0.004	0.004	0.000	0.000	0.000	0.000
113	A	121	ASN	0	0.007	-0.052	17.666	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.030	-0.018	18.151	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.013	0.012	14.999	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.005	0.004	12.600	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	125	CYM	-1	-0.710	-0.732	14.673	-0.521	-0.521	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.049	0.008	12.532	0.060	0.060	0.000	0.000	0.000	0.000
119	A	127	TYR	0	0.005	-0.018	12.739	0.047	0.047	0.000	0.000	0.000	0.000
120	A	128	TRP	0	0.008	0.006	14.089	0.079	0.079	0.000	0.000	0.000	0.000
121	A	129	VAL	0	-0.034	-0.020	16.495	0.061	0.061	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.034	0.015	14.811	0.044	0.044	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.013	-0.010	16.827	0.046	0.046	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.011	0.004	19.289	0.032	0.032	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.006	-0.001	20.701	0.024	0.024	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.006	0.009	19.557	0.027	0.027	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.809	0.880	21.462	0.272	0.272	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.003	0.001	25.117	0.021	0.021	0.000	0.000	0.000	0.000
129	A	137	HIS	0	-0.020	-0.016	25.297	0.024	0.024	0.000	0.000	0.000	0.000
130	A	138	GLN	0	-0.016	-0.016	24.341	0.022	0.022	0.000	0.000	0.000	0.000
131	A	139	ALA	0	-0.003	0.005	28.825	0.013	0.013	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.061	-0.044	29.527	0.012	0.012	0.000	0.000	0.000	0.000
133	A	141	ASN	0	-0.079	-0.050	30.041	0.016	0.016	0.000	0.000	0.000	0.000
134	A	142	GLN	0	-0.035	0.009	33.161	0.002	0.002	0.000	0.000	0.000	0.000
135	A	143	HIS	0	0.000	-0.024	34.922	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	ASN	0	-0.027	-0.013	38.593	0.004	0.004	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.001	0.033	35.858	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	PRO	0	0.014	0.012	34.074	0.006	0.006	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.014	-0.001	36.540	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	148	LEU	0	0.080	0.033	32.485	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.007	-0.014	33.851	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	150	ASN	0	0.006	0.007	34.691	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.080	0.051	30.020	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.044	0.020	30.089	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.030	-0.008	30.183	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.003	-0.011	29.759	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	ILE	0	0.016	0.021	25.032	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	156	THR	0	0.002	-0.016	26.392	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.042	-0.028	27.549	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.839	-0.889	25.348	-0.203	-0.203	0.000	0.000	0.000	0.000
151	A	159	MET	0	-0.044	-0.013	21.152	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.826	0.891	23.644	0.183	0.183	0.000	0.000	0.000	0.000
153	A	161	ASN	0	-0.006	-0.017	25.983	0.006	0.006	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.788	-0.844	19.466	-0.287	-0.287	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.018	-0.012	19.604	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.850	-0.888	22.509	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	165	HIS	0	-0.018	-0.012	24.293	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.786	-0.889	20.996	-0.162	-0.162	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.050	0.042	20.087	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	168	TYR	0	0.020	0.009	14.541	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.857	0.927	15.812	0.117	0.117	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.871	0.931	15.233	0.156	0.156	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.023	0.015	13.510	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.002	-0.021	11.557	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	173	GLY	0	-0.042	-0.018	10.349	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	174	TRP	0	0.044	0.016	10.827	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.008	-0.011	8.168	0.003	0.003	0.000	0.000	0.000	0.000
168	A	176	ARG	1	0.938	0.966	6.041	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.038	-0.017	6.152	0.106	0.106	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.027	-0.002	7.779	0.135	0.135	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.000	0.008	2.394	-0.533	-0.515	1.498	-0.563	-0.952	0.003
172	A	180	ASP	-1	-0.822	-0.913	2.725	-2.744	1.153	0.976	-2.353	-2.520	-0.024
173	A	181	GLU	-1	-0.948	-0.974	4.859	0.269	0.266	-0.001	-0.005	0.008	0.000
174	A	182	PHE	0	0.012	-0.003	8.615	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.026	0.022	11.457	0.063	0.063	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.884	-0.924	14.409	-0.119	-0.119	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.061	-0.018	17.963	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-1.021	-0.978	20.095	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	187	PRO	0	-0.009	0.005	20.814	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.043	-0.034	19.869	0.004	0.004	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.024	0.016	21.815	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.756	-0.885	20.266	-0.279	-0.279	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.096	0.025	16.562	0.007	0.007	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.757	0.885	16.839	0.212	0.212	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.001	0.010	19.076	0.014	0.014	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.040	0.025	14.245	0.018	0.018	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.803	0.903	15.045	0.318	0.318	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.885	-0.950	16.366	-0.180	-0.180	0.000	0.000	0.000	0.000
189	A	197	ASN	0	-0.086	-0.050	19.422	0.039	0.039	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.063	-0.050	15.385	0.003	0.003	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.946	-0.957	15.032	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	200	LYN	0	-0.062	-0.019	15.831	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:PRO)