FMO DATABASE

FMODB ID: R8LK8

Calculation Name: 3C8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q1GJR2

Base Structure: X-ray

Registration Date: 2023-09-23

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2250251.003407
FMO2-HF: Nuclear repulsion	2172085.867993
FMO2-HF: Total energy	-78165.135414
FMO2-MP2: Total energy	-78394.30757

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-2.857	-5.39	9.165	-3.585	-3.047	-0.023

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	2	THR	0	0.037	0.013	3.862	2.458	3.392	-0.013	-0.483	-0.438	0.000
4	A	3	LEU	0	0.064	0.015	7.199	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.007	0.010	10.386	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.026	0.014	7.822	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.007	0.005	8.816	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	7	CYS	0	-0.003	0.001	10.420	0.026	0.026	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.063	-0.032	12.813	0.045	0.045	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.022	0.012	12.403	0.007	0.007	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.026	0.005	13.407	0.024	0.024	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.005	-0.012	15.806	0.029	0.029	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.890	-0.921	14.903	-0.471	-0.471	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.770	0.871	13.918	0.514	0.514	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.014	0.027	19.233	0.019	0.019	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.819	-0.908	21.696	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.053	-0.031	24.525	0.016	0.016	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.901	0.935	27.170	0.106	0.106	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.006	0.014	26.191	0.015	0.015	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.045	-0.027	29.976	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.031	0.032	31.473	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.716	0.839	27.052	0.043	0.043	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.028	-0.032	23.825	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.028	-0.018	23.106	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.005	-0.005	16.677	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.005	0.012	18.299	0.022	0.022	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.006	-0.013	12.199	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.014	0.004	15.260	0.047	0.047	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.010	0.006	14.164	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.036	0.013	15.262	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	30	PRO	0	-0.010	0.001	17.620	0.028	0.028	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.054	0.028	18.416	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.060	-0.049	13.554	0.034	0.034	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.053	0.022	13.552	0.055	0.055	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.816	0.921	14.249	0.024	0.024	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.017	-0.017	15.202	0.010	0.010	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.093	-0.051	14.064	0.021	0.021	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.010	0.005	9.539	0.045	0.045	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.005	-0.030	13.302	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.005	-0.006	16.082	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.009	-0.003	14.358	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.020	0.022	13.102	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.051	0.027	15.546	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.017	0.004	18.966	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.027	-0.019	16.127	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.050	0.001	17.439	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.003	-0.004	19.645	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.075	-0.035	20.631	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.063	-0.025	18.772	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.007	0.007	22.151	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.060	-0.036	21.572	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.006	-0.005	23.175	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.015	0.013	21.560	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.828	-0.917	23.490	0.006	0.006	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.039	-0.021	19.800	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.002	0.004	22.366	0.006	0.006	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.008	-0.013	22.646	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	MET	0	0.047	0.056	23.060	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.796	-0.887	23.370	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.011	0.008	26.316	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.012	-0.002	28.799	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	HIS	0	-0.074	-0.024	26.532	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.021	-0.016	31.262	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.759	-0.856	34.771	0.009	0.009	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.094	0.025	36.315	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.825	0.883	38.571	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.046	-0.023	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.012	-0.007	34.103	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.945	-0.973	38.301	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.027	0.024	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.899	0.954	37.821	0.014	0.014	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.025	0.016	39.991	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.018	-0.018	34.879	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.002	0.016	34.629	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.033	-0.023	34.401	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.795	0.871	28.850	0.022	0.022	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.787	0.888	30.290	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.050	0.036	27.125	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.021	0.025	25.975	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.048	0.030	25.777	0.003	0.003	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.806	-0.887	28.120	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.073	-0.052	29.894	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.015	0.005	26.056	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.845	-0.919	31.303	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	84	PHE	0	0.007	0.015	28.557	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.848	-0.908	31.239	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.038	-0.024	33.757	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.016	0.010	24.046	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLN	0	0.048	0.032	29.459	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.816	0.894	30.611	0.032	0.032	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.015	0.003	28.725	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	CYS	0	-0.031	-0.016	26.818	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	HIS	0	0.006	-0.013	28.764	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.027	-0.010	31.631	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.004	-0.013	27.136	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.830	0.929	26.565	0.108	0.108	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.005	-0.008	30.288	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.056	-0.011	33.879	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.865	-0.933	34.003	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.792	0.886	34.410	0.011	0.011	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.038	-0.014	32.334	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.021	0.016	33.000	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.024	-0.016	27.015	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.026	0.001	31.334	0.004	0.004	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.030	0.015	27.828	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.037	-0.024	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.779	-0.861	29.455	0.045	0.045	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.854	0.888	24.665	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.003	0.011	30.198	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.829	0.883	33.194	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.807	-0.874	32.891	0.017	0.017	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.010	-0.006	34.030	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.028	0.022	32.961	0.003	0.003	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.047	-0.021	33.727	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.034	-0.005	34.612	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.001	-0.010	36.079	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.039	-0.010	33.096	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.004	0.012	30.252	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.848	-0.919	31.522	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.010	0.024	27.893	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.043	0.020	30.617	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	PRO	0	0.006	0.001	31.509	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.912	-0.953	31.408	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	123	CYS	0	-0.098	-0.027	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.948	0.975	26.266	0.069	0.069	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.006	-0.009	20.760	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.056	0.029	23.354	0.013	0.013	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.018	-0.010	17.008	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.017	0.023	20.300	0.022	0.022	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.694	-0.809	18.173	0.025	0.025	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.019	-0.058	18.576	0.012	0.012	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.031	-0.019	18.398	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.007	-0.048	20.073	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.022	0.017	18.810	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.007	0.013	15.550	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	135	PHE	0	-0.027	-0.008	19.184	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.777	-0.868	21.897	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.017	-0.005	24.450	0.010	0.010	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.025	-0.030	27.700	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.041	0.029	30.400	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	TRP	0	-0.010	-0.037	25.181	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.879	0.904	24.677	0.098	0.098	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.883	-0.933	25.427	-0.104	-0.104	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.021	-0.015	24.566	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.058	-0.039	21.406	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.022	0.001	23.524	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	146	ILE	0	-0.058	-0.027	25.687	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.051	-0.037	20.435	0.012	0.012	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.726	-0.828	22.363	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.006	0.000	15.743	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	150	SER	0	-0.039	-0.045	16.408	0.024	0.024	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.008	-0.011	10.575	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.854	0.938	11.095	0.419	0.419	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.057	-0.026	9.004	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.784	-0.872	7.486	-0.389	-0.389	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.021	-0.028	8.439	0.104	0.104	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.036	0.021	9.936	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.023	0.009	13.103	0.039	0.039	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.056	0.028	16.292	0.013	0.013	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.839	-0.905	12.834	0.372	0.372	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.035	-0.020	14.751	0.022	0.022	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.864	-0.929	16.853	0.061	0.061	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.005	0.005	17.536	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.829	0.908	10.981	-0.363	-0.363	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.048	-0.021	19.060	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.002	-0.001	21.975	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.045	-0.025	21.728	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.850	0.912	22.516	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.084	-0.055	24.381	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.001	0.000	26.052	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.855	-0.916	24.620	0.138	0.138	0.000	0.000	0.000	0.000
172	A	171	HIS	0	-0.101	-0.045	28.221	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.000	0.003	30.704	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.085	-0.031	31.027	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	174	ASN	0	0.002	-0.027	32.292	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	HIS	0	0.062	0.025	26.732	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.825	-0.902	30.076	0.058	0.058	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.014	-0.009	31.923	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.010	-0.003	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.014	0.002	26.720	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.001	0.004	28.039	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.889	0.951	29.254	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.003	0.008	24.190	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.039	-0.046	25.509	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.000	0.013	26.748	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	185	ASN	0	0.004	-0.014	27.269	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.783	-0.869	23.076	0.037	0.037	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.050	0.011	20.473	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.033	-0.015	23.077	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	189	ASN	0	0.016	0.004	24.292	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.001	-0.004	18.961	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.936	0.974	19.780	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.010	-0.002	21.799	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.033	-0.017	17.821	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.859	-0.914	15.765	-0.221	-0.221	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.057	-0.029	18.743	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.018	0.001	21.070	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.744	0.831	12.138	0.327	0.327	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.003	0.027	18.749	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	199	PRO	0	0.012	-0.003	16.314	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	200	ALA	0	0.008	0.000	13.129	0.035	0.035	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.852	-0.880	14.340	-0.385	-0.385	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.027	-0.010	10.270	-0.113	-0.113	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.046	-0.039	7.493	0.194	0.194	0.000	0.000	0.000	0.000
205	A	204	TRP	0	0.006	0.008	5.181	-0.458	-0.458	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.031	0.034	1.902	-4.160	-7.627	9.178	-3.102	-2.609	-0.023

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)