FMO DATABASE

FMODB ID: 6Y4RZ

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	OptH
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	-2245061.615443
FMO2-HF: Nuclear repulsion	2166897.665336
FMO2-HF: Total energy	-78163.950107
FMO2-MP2: Total energy	-78393.134458

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.
-3.431	-2.441	4.39	-2.553	-2.827	-0.021

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	0.036	0.018	3.817	2.743	3.589	-0.011	-0.339	-0.496	0.000
4	A	3	LEU	0	0.073	0.020	6.845	-0.353	-0.353	0.000	0.000	0.000	0.000
5	A	4	ALA	0	-0.020	-0.002	9.690	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.032	0.008	7.727	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.014	0.008	8.390	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	7	CYS	0	-0.031	-0.015	9.978	0.001	0.001	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.022	-0.011	13.051	0.029	0.029	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.022	0.010	12.309	0.000	0.000	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.009	-0.004	13.201	0.020	0.020	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.003	-0.011	15.356	0.023	0.023	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.952	-0.965	15.609	-0.386	-0.386	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.867	0.926	13.115	0.514	0.514	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.046	0.010	18.844	0.019	0.019	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.789	-0.899	21.431	-0.121	-0.121	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.081	-0.050	24.642	0.014	0.014	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.874	0.930	27.045	0.093	0.093	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.041	-0.013	26.251	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.062	-0.035	29.619	0.005	0.005	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.002	0.013	30.932	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.745	0.851	26.726	0.030	0.030	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.004	-0.006	23.279	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.026	-0.014	22.915	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.021	0.011	16.315	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.010	0.028	18.203	0.027	0.027	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.018	-0.009	11.991	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.029	0.000	14.805	0.039	0.039	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.015	-0.006	14.005	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.050	0.034	15.342	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	30	PRO	0	-0.006	-0.014	17.385	0.031	0.031	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.071	0.036	18.323	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.053	-0.041	13.438	0.035	0.035	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.020	0.009	13.326	0.049	0.049	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.942	0.992	13.866	0.009	0.009	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.013	-0.007	14.944	0.010	0.010	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.104	-0.062	14.050	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.010	0.012	9.454	0.060	0.060	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.021	-0.052	12.913	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.008	-0.010	15.653	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.014	-0.007	13.976	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.021	0.017	12.717	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.047	0.027	15.019	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.012	0.001	18.488	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.030	-0.019	15.625	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.044	0.004	16.820	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.041	0.013	19.127	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.079	-0.028	20.379	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.077	-0.034	18.634	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.005	0.003	21.929	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.052	-0.038	20.962	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.039	-0.010	22.777	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.016	0.016	20.892	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.919	-0.967	22.900	0.029	0.029	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.023	-0.009	19.235	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.004	0.006	21.886	0.005	0.005	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.015	-0.015	22.722	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	57	MET	0	0.022	0.039	23.146	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.828	-0.916	24.527	0.030	0.030	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.062	-0.014	26.585	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.022	-0.004	28.658	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	HIS	0	-0.075	-0.017	27.023	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.013	-0.006	31.373	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.814	-0.909	34.718	0.014	0.014	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.094	0.020	36.160	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.878	0.938	38.367	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.050	-0.028	39.036	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.031	-0.015	34.086	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.959	-0.977	38.453	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.055	0.031	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.891	0.951	38.415	0.010	0.010	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.016	0.014	40.222	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.010	-0.014	34.536	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.006	0.019	34.963	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.022	-0.024	34.695	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.822	0.895	30.146	0.019	0.019	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.833	0.925	30.607	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.046	0.040	27.415	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.023	0.033	26.363	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.045	0.038	26.004	0.003	0.003	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.789	-0.882	28.135	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.105	-0.067	30.014	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.016	-0.013	26.298	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.868	-0.942	31.006	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	84	PHE	0	0.003	0.007	28.225	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.921	-0.965	31.360	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.036	-0.016	33.941	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.011	0.002	24.123	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLN	0	0.027	0.007	29.527	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.933	0.959	30.548	0.026	0.026	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.012	0.010	28.406	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	CYS	0	-0.015	-0.008	26.685	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	HIS	0	0.021	0.000	28.621	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.038	-0.010	31.440	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.010	-0.006	26.763	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.972	1.032	28.626	0.085	0.085	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.032	-0.012	30.329	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.054	0.003	33.736	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.863	-0.936	33.572	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.853	0.944	33.878	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.035	-0.015	32.031	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.011	0.020	32.839	0.003	0.003	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.035	-0.026	27.443	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.009	-0.006	31.572	0.004	0.004	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.026	0.021	27.994	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.048	-0.025	28.160	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.799	-0.891	29.364	0.051	0.051	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.886	0.912	24.834	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.005	0.011	30.168	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.863	0.906	32.983	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.822	-0.882	32.912	0.022	0.022	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.028	-0.007	33.992	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.009	0.011	32.632	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.032	-0.011	33.651	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.016	-0.005	34.585	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	GLY	0	-0.002	-0.013	36.077	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.034	-0.009	33.093	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.015	0.010	30.164	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.871	-0.970	31.772	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.021	0.034	28.054	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.070	0.030	30.509	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.017	-0.024	31.334	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.913	-0.949	30.119	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	123	CYS	0	-0.072	-0.009	25.780	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.959	0.981	26.001	0.054	0.054	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.006	-0.010	20.382	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.051	0.029	23.430	0.014	0.014	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.004	-0.005	16.947	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.002	0.011	20.085	0.021	0.021	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.732	-0.831	18.031	0.054	0.054	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.022	-0.034	18.760	0.011	0.011	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.036	-0.038	18.624	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.019	-0.028	19.859	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.040	0.019	18.891	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.014	0.008	15.435	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	135	PHE	0	-0.002	0.005	19.542	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.791	-0.891	22.214	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.008	-0.016	24.472	0.008	0.008	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.024	-0.026	27.789	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.059	0.049	30.319	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	TRP	0	0.029	-0.011	25.312	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.855	0.921	24.912	0.090	0.090	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.914	-0.955	25.678	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.038	-0.029	24.311	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.055	-0.025	21.291	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.003	0.008	23.073	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	146	ILE	0	-0.077	-0.039	25.342	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.073	-0.052	20.096	0.011	0.011	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.776	-0.874	21.886	-0.125	-0.125	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.011	0.002	15.329	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	150	SER	0	-0.030	-0.018	16.189	0.022	0.022	0.000	0.000	0.000	0.000
152	A	151	ILE	0	0.007	-0.006	10.245	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.873	0.941	11.026	0.408	0.408	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.061	-0.023	9.024	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.849	-0.933	7.917	-0.337	-0.337	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.052	-0.036	8.530	0.077	0.077	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.056	0.036	9.722	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.043	0.004	12.881	0.040	0.040	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.028	0.024	15.760	0.014	0.014	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.859	-0.940	11.710	0.247	0.247	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.074	-0.047	14.926	0.021	0.021	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.859	-0.921	16.939	0.056	0.056	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.019	0.015	17.870	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.896	0.953	11.229	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.049	-0.026	19.115	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.011	0.007	22.025	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	GLN	0	0.007	-0.002	21.824	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.873	0.942	22.272	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.045	-0.036	24.552	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.020	-0.010	25.830	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.880	-0.927	25.085	0.136	0.136	0.000	0.000	0.000	0.000
172	A	171	HIS	0	-0.109	-0.048	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.005	0.007	30.851	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.104	-0.039	30.974	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	174	ASN	0	0.056	0.031	31.904	0.006	0.006	0.000	0.000	0.000	0.000
176	A	175	HIS	0	0.105	0.022	26.292	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.895	-0.942	30.017	0.051	0.051	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.036	-0.026	31.904	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.020	-0.011	27.786	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.023	0.006	26.617	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.003	0.007	28.102	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.901	0.958	29.370	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.023	-0.015	24.434	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.043	-0.041	25.466	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	184	GLY	0	-0.023	0.015	27.029	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.002	-0.042	27.443	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.797	-0.893	23.249	0.037	0.037	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.027	0.010	20.790	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.033	-0.014	23.166	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.012	-0.014	23.811	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.019	-0.009	19.016	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.962	0.989	19.806	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.006	-0.007	22.002	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.030	-0.023	17.788	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.878	-0.935	16.021	-0.211	-0.211	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.061	-0.030	18.821	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.026	0.001	21.229	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.792	0.896	12.474	0.316	0.316	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.004	0.020	19.074	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	PRO	0	0.001	-0.009	16.359	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	200	ALA	0	0.002	0.004	12.742	0.031	0.031	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.857	-0.907	14.159	-0.366	-0.366	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.070	-0.041	9.855	-0.117	-0.117	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.005	-0.001	7.289	0.216	0.216	0.000	0.000	0.000	0.000
205	A	204	TRP	0	-0.006	-0.009	5.120	-0.444	-0.444	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.043	0.036	2.111	-4.900	-4.756	4.401	-2.214	-2.331	-0.021

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