FMO DATABASE

FMODB ID: ZVZGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2246196.228774
FMO2-HF: Nuclear repulsion	2168031.502533
FMO2-HF: Total energy	-78164.726241
FMO2-MP2: Total energy	-78393.946344

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.
-3.574	-2.536	4.332	-2.546	-2.824	-0.02

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 : -0.002 / q_NPA : -0.007

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	0.034	0.018	3.821	2.486	3.358	-0.012	-0.356	-0.505	0.000
4	A	3	LEU	0	0.079	0.019	6.845	-0.354	-0.354	0.000	0.000	0.000	0.000
5	A	4	ALA	0	-0.022	-0.002	9.704	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.028	0.006	7.730	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.016	0.010	8.347	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	7	CYS	0	-0.007	-0.003	9.990	0.011	0.011	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.067	-0.034	12.921	0.036	0.036	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.032	0.018	12.319	0.002	0.002	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.019	-0.001	13.204	0.021	0.021	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.006	-0.007	15.366	0.022	0.022	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.897	-0.932	15.151	-0.421	-0.421	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.802	0.889	13.626	0.494	0.494	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.027	0.020	18.851	0.017	0.017	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.797	-0.900	21.439	-0.116	-0.116	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.060	-0.037	24.522	0.014	0.014	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.874	0.930	27.055	0.093	0.093	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.011	-0.002	25.660	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.051	-0.027	29.628	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.025	0.028	30.940	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.723	0.840	26.667	0.028	0.028	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.032	-0.033	23.371	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.015	-0.011	22.923	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.006	0.000	16.405	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.010	0.030	18.210	0.027	0.027	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.011	-0.009	11.897	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.033	0.002	14.806	0.039	0.039	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.009	-0.002	14.007	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.043	0.025	15.344	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.004	0.003	17.387	0.030	0.030	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.061	0.032	18.325	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.052	-0.049	13.470	0.033	0.033	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.015	0.006	13.330	0.051	0.051	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.927	0.986	13.871	0.013	0.013	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.003	-0.019	14.951	0.012	0.012	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.102	-0.057	14.030	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.007	0.014	9.315	0.057	0.057	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.013	-0.041	12.924	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.003	-0.015	15.664	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.000	-0.004	14.011	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.018	0.017	12.577	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.053	0.024	15.033	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.023	-0.001	18.481	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.029	-0.016	15.660	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.055	0.007	16.899	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.029	0.009	19.140	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.080	-0.029	20.376	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.073	-0.032	18.652	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.007	0.003	21.942	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.049	-0.032	21.239	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.038	-0.014	22.790	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.023	0.017	20.958	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.853	-0.922	22.912	0.027	0.027	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.029	-0.014	19.293	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.002	0.007	21.896	0.005	0.005	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.022	-0.022	22.733	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	57	MET	0	0.033	0.048	23.215	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.826	-0.910	23.878	0.030	0.030	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.025	-0.002	26.591	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.016	-0.007	28.738	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	HIS	0	-0.072	-0.014	26.903	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.006	-0.002	31.377	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.773	-0.861	34.721	0.014	0.014	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.108	0.027	36.136	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.824	0.887	38.370	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.044	-0.024	38.847	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.022	-0.016	34.212	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.958	-0.979	38.455	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.048	0.037	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.881	0.948	38.144	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.020	0.013	40.221	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.015	-0.016	34.947	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.011	0.021	34.963	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.027	-0.024	34.695	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.820	0.890	29.665	0.017	0.017	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.813	0.904	30.607	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.043	0.030	27.415	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.009	0.033	26.364	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.053	0.041	25.849	0.003	0.003	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.790	-0.878	28.136	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.098	-0.066	30.079	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.012	-0.011	26.073	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.868	-0.936	31.009	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	84	PHE	0	0.012	0.007	28.442	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.845	-0.911	31.363	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.040	-0.023	33.945	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.013	0.002	24.070	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLN	0	0.030	0.016	29.530	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.870	0.921	30.552	0.026	0.026	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.016	0.007	28.683	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	CYS	0	-0.027	-0.020	26.854	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	HIS	0	0.002	-0.011	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.041	-0.014	31.447	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.003	-0.010	26.890	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.875	0.978	26.640	0.093	0.093	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.033	-0.003	30.337	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.053	0.000	33.757	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.875	-0.937	33.582	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.823	0.899	33.888	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.032	-0.016	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.015	0.020	32.849	0.003	0.003	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.013	-0.016	27.316	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.021	-0.003	31.444	0.004	0.004	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.039	0.024	27.972	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.046	-0.027	28.185	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.785	-0.876	29.372	0.052	0.052	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.856	0.887	24.544	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.006	0.010	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.841	0.894	32.989	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.814	-0.874	32.809	0.023	0.023	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.029	-0.011	33.996	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.013	0.020	32.727	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.039	-0.019	33.658	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.022	-0.002	34.593	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.005	-0.007	36.064	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.038	-0.013	33.160	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.011	0.011	30.180	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.841	-0.923	31.780	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.006	0.028	27.968	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.065	0.028	30.520	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.013	-0.015	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.918	-0.953	30.673	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	CYS	0	-0.111	-0.044	26.495	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.965	0.986	26.045	0.050	0.050	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.010	-0.011	20.436	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.050	0.030	23.441	0.014	0.014	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.010	-0.006	16.835	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.005	0.012	20.095	0.021	0.021	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.717	-0.825	18.051	0.060	0.060	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.005	-0.057	18.768	0.011	0.011	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.026	-0.023	18.628	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.022	-0.036	19.859	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.037	0.018	18.828	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.013	0.010	15.500	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	135	PHE	0	-0.003	0.003	19.542	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.799	-0.884	22.213	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.012	-0.014	24.470	0.008	0.008	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.010	-0.020	27.787	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.052	0.044	30.318	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	TRP	0	0.014	-0.022	25.373	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.875	0.923	24.911	0.090	0.090	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.917	-0.963	25.678	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.019	-0.019	24.259	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.059	-0.026	21.234	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.010	0.006	23.075	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	146	ILE	0	-0.069	-0.037	25.340	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.061	-0.039	20.117	0.012	0.012	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.763	-0.868	21.892	-0.120	-0.120	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.016	-0.001	15.357	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	150	SER	0	-0.033	-0.043	16.194	0.026	0.026	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.014	-0.018	10.352	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.867	0.944	11.082	0.400	0.400	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.060	-0.026	8.892	-0.117	-0.117	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.797	-0.877	7.833	-0.356	-0.356	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.037	-0.031	8.527	0.073	0.073	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.059	0.033	9.737	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.045	0.007	12.887	0.039	0.039	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.026	0.021	15.728	0.015	0.015	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.826	-0.903	12.442	0.328	0.328	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.063	-0.039	14.844	0.021	0.021	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.866	-0.923	16.942	0.054	0.054	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.015	0.010	17.851	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.848	0.913	10.957	-0.345	-0.345	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.044	-0.025	19.114	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.003	0.000	22.025	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.012	-0.021	21.747	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.865	0.949	22.860	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.058	-0.044	24.550	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.007	-0.001	25.868	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.869	-0.917	24.880	0.137	0.137	0.000	0.000	0.000	0.000
172	A	171	HIS	0	-0.110	-0.046	28.386	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	GLY	0	-0.003	0.002	30.848	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.103	-0.041	31.042	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	174	ASN	0	0.032	-0.004	31.901	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	HIS	0	0.083	0.028	26.404	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.868	-0.931	30.016	0.053	0.053	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.003	-0.005	31.905	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.024	-0.009	27.885	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.016	0.003	26.572	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.002	0.009	28.104	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.904	0.961	29.289	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.019	-0.010	24.460	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.047	-0.045	25.640	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.027	0.014	27.032	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	185	ASN	0	0.015	-0.026	27.440	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.797	-0.896	23.266	0.040	0.040	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.057	0.020	20.737	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.040	-0.017	23.161	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.022	-0.023	23.964	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.010	-0.003	19.042	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.960	0.988	19.802	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.006	-0.008	21.997	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.025	-0.018	17.855	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.863	-0.910	15.924	-0.214	-0.214	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.064	-0.033	18.815	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.027	-0.003	21.203	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.739	0.828	12.408	0.309	0.309	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.006	0.017	19.069	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	PRO	0	0.006	-0.007	16.354	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	200	ALA	0	0.005	0.007	12.771	0.031	0.031	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.834	-0.878	14.158	-0.360	-0.360	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.054	-0.027	9.913	-0.114	-0.114	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.009	-0.009	7.331	0.201	0.201	0.000	0.000	0.000	0.000
205	A	204	TRP	0	0.000	-0.001	5.130	-0.417	-0.417	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.050	0.039	2.113	-4.856	-4.690	4.344	-2.190	-2.319	-0.020

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