FMO DATABASE

FMODB ID: 76JLK

Calculation Name: 4MX8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MX8

Chain ID: A

ChEMBL ID:

UniProt ID: D1BRG9

Base Structure: X-ray

Registration Date: 2023-09-20

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3953713.795873
FMO2-HF: Nuclear repulsion	3842726.223683
FMO2-HF: Total energy	-110987.57219
FMO2-MP2: Total energy	-111316.675702

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:12:PRO)

Summations of interaction energy for fragment #1(A:12: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.
-1.952	0.174	-0.019	-1.052	-1.054	-0.001

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.047

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	14	THR	0	0.032	0.030	3.752	-1.713	0.305	-0.018	-1.050	-0.950	-0.001
4	A	15	ALA	0	-0.031	-0.019	7.068	0.329	0.329	0.000	0.000	0.000	0.000
5	A	16	SER	0	-0.028	-0.019	10.451	0.034	0.034	0.000	0.000	0.000	0.000
6	A	17	TYR	0	-0.027	-0.002	13.659	0.086	0.086	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.023	0.020	16.539	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	19	TRP	0	-0.069	-0.024	19.148	0.021	0.021	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.865	-0.937	23.226	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.940	0.990	24.008	0.188	0.188	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.060	0.013	26.730	0.007	0.007	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.079	-0.035	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.038	-0.014	30.544	0.001	0.001	0.000	0.000	0.000	0.000
14	A	25	THR	0	0.010	-0.007	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.958	-0.968	32.772	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.885	-0.952	34.003	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	28	GLY	0	-0.054	-0.035	35.647	0.004	0.004	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.017	-0.005	37.246	0.004	0.004	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.970	-0.988	37.693	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.050	-0.012	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.002	-0.007	33.755	0.004	0.004	0.000	0.000	0.000	0.000
22	A	33	TYR	0	-0.035	-0.019	29.910	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.955	-0.984	28.610	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.949	-0.967	23.953	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	36	THR	0	-0.078	-0.034	20.908	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.010	-0.033	16.649	0.016	0.016	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.028	-0.009	14.556	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.934	-0.971	10.873	-0.790	-0.790	0.000	0.000	0.000	0.000
29	A	40	VAL	0	-0.012	0.004	10.498	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	41	PRO	0	0.017	0.009	6.696	-0.250	-0.250	0.000	0.000	0.000	0.000
31	A	42	VAL	0	-0.038	-0.041	5.154	0.349	0.349	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.990	-0.988	5.163	0.666	0.774	-0.001	-0.002	-0.104	0.000
33	A	44	PRO	0	-0.065	-0.007	7.091	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.026	-0.013	8.847	0.142	0.142	0.000	0.000	0.000	0.000
35	A	46	ARG	1	0.877	0.940	10.782	0.175	0.175	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.060	0.041	13.095	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.026	-0.012	15.305	0.039	0.039	0.000	0.000	0.000	0.000
38	A	49	VAL	0	0.007	0.010	18.728	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	50	PHE	0	-0.015	-0.033	20.888	0.014	0.014	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.920	-0.955	23.488	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	52	MET	0	0.007	-0.005	24.097	0.005	0.005	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.036	0.033	25.811	0.009	0.009	0.000	0.000	0.000	0.000
43	A	54	ALA	0	0.022	0.001	20.309	0.007	0.007	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.026	0.001	20.817	0.005	0.005	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.748	-0.852	21.982	0.015	0.015	0.000	0.000	0.000	0.000
46	A	57	THR	0	0.006	-0.014	19.896	0.013	0.013	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.014	-0.006	16.412	0.015	0.015	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.058	0.032	18.511	0.025	0.025	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.056	-0.020	20.969	0.021	0.021	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.093	-0.043	17.297	0.011	0.011	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.032	-0.014	17.364	0.037	0.037	0.000	0.000	0.000	0.000
52	A	63	GLY	0	-0.034	-0.010	15.729	0.020	0.020	0.000	0.000	0.000	0.000
53	A	64	GLU	-1	-0.910	-0.959	16.206	0.061	0.061	0.000	0.000	0.000	0.000
54	A	65	ILE	0	-0.075	-0.030	16.801	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.036	0.011	16.931	0.011	0.011	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.004	-0.006	18.984	0.003	0.003	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.050	0.016	21.348	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	69	PRO	0	-0.056	0.002	24.151	0.004	0.004	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.084	0.031	25.810	0.005	0.005	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.949	-0.962	28.959	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.128	-0.078	30.273	0.000	0.000	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.009	0.004	26.778	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	74	PRO	0	-0.031	-0.010	29.177	0.003	0.003	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.815	-0.916	30.599	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	TYR	0	-0.104	-0.088	29.748	0.002	0.002	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.022	-0.009	26.110	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.957	-0.979	26.264	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-1.012	-1.007	25.626	0.046	0.046	0.000	0.000	0.000	0.000
69	A	80	TYR	0	0.019	0.025	21.903	0.009	0.009	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.073	-0.037	21.500	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.057	0.037	19.685	0.010	0.010	0.000	0.000	0.000	0.000
72	A	83	ASP	-1	-0.950	-0.973	21.602	0.038	0.038	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-1.045	-1.022	21.723	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.022	0.000	22.310	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.053	-0.021	19.714	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	87	ASN	0	-0.003	-0.020	24.500	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.009	-0.006	23.481	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.029	0.008	25.436	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	90	THR	0	0.001	-0.010	28.726	0.008	0.008	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.019	-0.008	28.984	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.024	-0.018	29.798	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.963	-0.974	30.346	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.044	0.025	25.716	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.873	-0.943	27.204	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.026	-0.006	24.332	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	97	ILE	0	-0.059	-0.023	24.445	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.032	-0.004	24.890	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	99	ILE	0	0.010	-0.012	20.330	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.920	-0.951	20.299	-0.240	-0.240	0.000	0.000	0.000	0.000
90	A	101	ALA	0	-0.064	-0.039	19.868	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.100	-0.045	19.591	0.013	0.013	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.100	-0.040	15.119	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	104	PRO	0	0.002	0.012	14.674	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.817	-0.912	9.471	-0.503	-0.503	0.000	0.000	0.000	0.000
95	A	106	LEU	0	-0.013	-0.006	11.430	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	107	ILE	0	-0.015	0.008	13.464	0.073	0.073	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.004	-0.011	16.915	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.016	0.008	19.150	0.023	0.023	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.051	0.011	22.681	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.008	0.003	25.514	0.009	0.009	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.860	0.934	29.252	0.050	0.050	0.000	0.000	0.000	0.000
102	A	113	SER	0	0.046	0.029	26.070	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.071	-0.023	26.307	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	115	GLY	0	0.064	0.011	26.587	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.036	-0.015	25.845	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	117	TRP	0	-0.033	-0.018	19.835	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ALA	0	-0.021	-0.028	22.700	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.898	-0.943	23.491	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.014	-0.011	20.818	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.015	-0.015	17.898	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.998	-0.991	18.472	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	123	ILE	0	-0.084	-0.020	18.097	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.001	-0.009	14.259	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	125	PRO	0	-0.006	0.012	11.646	0.044	0.044	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.034	0.015	14.852	0.031	0.031	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.036	-0.015	15.281	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.745	-0.868	18.445	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.057	-0.030	18.755	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	SER	0	0.001	-0.039	22.673	0.021	0.021	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.064	-0.010	26.273	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.900	0.940	22.789	0.131	0.131	0.000	0.000	0.000	0.000
122	A	133	GLY	0	0.007	0.013	29.243	0.004	0.004	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.031	0.007	31.579	0.005	0.005	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.021	-0.007	30.626	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	136	LEU	0	0.029	-0.006	29.810	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.834	-0.916	28.604	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	138	THR	0	-0.035	-0.018	25.838	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.009	0.003	24.933	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.870	-0.921	24.445	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	141	GLN	0	-0.043	-0.032	22.397	0.009	0.009	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.007	-0.007	20.540	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	143	THR	0	0.000	-0.008	19.425	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.002	0.004	18.238	0.023	0.023	0.000	0.000	0.000	0.000
134	A	145	PHE	0	-0.082	-0.042	13.658	0.013	0.013	0.000	0.000	0.000	0.000
135	A	146	LEU	0	0.043	0.008	14.706	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.081	0.042	14.265	0.021	0.021	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.891	0.960	11.420	0.270	0.270	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.071	-0.033	10.219	0.048	0.048	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.034	0.002	9.544	0.019	0.019	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.028	0.019	10.533	0.118	0.118	0.000	0.000	0.000	0.000
141	A	152	ALA	0	0.022	0.012	11.246	0.038	0.038	0.000	0.000	0.000	0.000
142	A	153	GLU	-1	-0.930	-0.982	12.015	0.311	0.311	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.040	-0.026	16.359	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.853	-0.935	17.667	0.237	0.237	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.020	0.010	18.689	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.998	-0.997	20.506	0.090	0.090	0.000	0.000	0.000	0.000
147	A	158	SER	0	-0.077	-0.036	22.596	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.063	0.019	22.991	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	160	LEU	0	-0.002	0.013	23.181	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.003	0.007	26.458	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	162	GLU	-1	-0.895	-0.931	28.338	0.045	0.045	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.008	-0.012	27.364	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.986	-0.978	30.519	0.012	0.012	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.037	-0.027	32.345	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	166	GLY	0	0.051	0.023	33.760	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	ILE	0	0.023	0.000	32.686	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.084	-0.043	36.129	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.948	-0.965	38.158	0.023	0.023	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.045	0.014	39.222	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.922	0.968	38.773	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	ALA	0	-0.039	-0.011	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.024	0.012	43.865	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	VAL	0	-0.018	-0.013	43.665	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	THR	0	-0.053	-0.026	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-1.008	-1.007	48.123	0.008	0.008	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.052	-0.013	49.503	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.026	-0.005	50.758	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	GLY	0	-0.042	-0.018	51.743	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.017	0.014	52.132	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.069	0.002	49.648	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.033	-0.023	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.041	0.028	45.791	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ILE	0	-0.034	-0.014	46.799	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	MET	0	-0.001	0.001	40.681	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	VAL	0	-0.014	-0.010	45.938	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	SER	0	-0.083	-0.046	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.047	0.026	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	189	GLY	0	-0.076	-0.040	50.438	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	GLN	0	-0.001	0.007	50.891	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	LEU	0	0.024	0.002	50.566	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	SER	0	-0.008	0.000	46.913	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.019	0.011	48.052	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.033	-0.004	42.505	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	195	SER	0	-0.031	-0.017	44.329	0.002	0.002	0.000	0.000	0.000	0.000
185	A	196	PRO	0	0.016	0.013	43.046	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	197	ASN	0	-0.003	0.010	37.224	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.034	-0.002	41.244	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.035	-0.028	40.619	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.016	-0.027	33.718	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.859	-0.936	35.339	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.053	0.032	32.778	0.005	0.005	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.903	0.961	34.771	0.063	0.063	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.045	-0.023	36.893	0.003	0.003	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.049	0.016	34.684	0.004	0.004	0.000	0.000	0.000	0.000
195	A	206	ARG	1	0.918	0.975	35.289	0.046	0.046	0.000	0.000	0.000	0.000
196	A	207	GLY	0	-0.015	-0.012	36.880	0.003	0.003	0.000	0.000	0.000	0.000
197	A	208	GLY	0	0.043	0.020	39.939	0.003	0.003	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.022	0.029	34.431	0.002	0.002	0.000	0.000	0.000	0.000
199	A	210	ILE	0	0.029	0.005	38.489	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	TYR	0	-0.056	-0.039	41.434	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.856	-0.947	38.638	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.046	-0.004	35.114	0.000	0.000	0.000	0.000	0.000	0.000
203	A	214	PHE	0	0.001	-0.024	36.087	0.003	0.003	0.000	0.000	0.000	0.000
204	A	215	GLY	0	-0.008	0.009	40.481	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	VAL	0	0.010	0.020	43.451	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	GLN	0	0.003	0.003	46.181	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	218	PRO	0	0.016	0.002	47.396	0.001	0.001	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.027	-0.009	49.803	0.000	0.000	0.000	0.000	0.000	0.000
209	A	220	LEU	0	-0.075	-0.046	52.297	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.949	-0.979	51.597	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.892	-0.954	50.706	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	223	ILE	0	0.000	-0.003	48.579	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.997	0.990	43.470	0.036	0.036	0.000	0.000	0.000	0.000
214	A	225	ALA	0	-0.006	0.004	49.718	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	ALA	0	-0.061	-0.028	52.972	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	THR	0	-0.021	0.007	50.401	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	HIS	0	-0.017	0.004	53.308	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.048	-0.028	49.343	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.997	-0.999	49.740	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	231	PRO	0	-0.041	-0.031	51.054	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.018	0.026	52.335	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	SER	0	0.007	0.003	54.708	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.058	0.004	55.502	0.000	0.000	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.902	-0.973	58.448	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	236	PHE	0	0.011	0.021	53.846	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.013	-0.012	53.462	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	LEU	0	-0.011	-0.003	57.225	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-1.003	-0.996	60.533	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	240	HIS	1	0.837	0.915	56.971	0.014	0.014	0.000	0.000	0.000	0.000
230	A	241	ASP	-1	-0.791	-0.832	58.188	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	242	PRO	0	-0.014	0.000	53.233	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.023	-0.019	54.271	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	TRP	0	0.029	0.014	50.179	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.033	-0.015	50.694	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	TRP	0	0.037	0.021	44.129	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.007	-0.006	46.687	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	248	VAL	0	0.034	0.028	40.927	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.807	-0.936	43.771	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	250	ARG	1	0.978	0.982	41.267	0.032	0.032	0.000	0.000	0.000	0.000
240	A	251	ASP	-1	-0.764	-0.895	42.117	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.063	-0.023	42.971	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ALA	0	-0.016	-0.010	38.109	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	THR	0	-0.058	-0.032	38.209	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	255	GLY	0	0.017	0.030	39.945	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.027	0.001	41.974	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.951	-0.974	45.045	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	258	GLY	0	-0.068	-0.043	47.871	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	ALA	0	0.031	0.033	48.176	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLN	0	-0.070	-0.045	50.287	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	ALA	0	0.042	0.014	49.105	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.054	0.027	48.022	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.956	0.970	49.960	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	VAL	0	-0.015	-0.015	52.173	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	VAL	0	-0.009	0.012	52.158	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	LEU	0	-0.037	-0.028	51.237	0.000	0.000	0.000	0.000	0.000	0.000
256	A	267	ASP	-1	-0.916	-0.938	55.353	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.016	-0.015	58.148	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.893	-0.960	61.057	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	270	ILE	0	-0.018	0.003	61.401	0.001	0.001	0.000	0.000	0.000	0.000
260	A	271	VAL	0	0.051	0.026	56.312	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.032	-0.024	59.548	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	ARG	1	0.760	0.879	61.341	0.008	0.008	0.000	0.000	0.000	0.000
263	A	274	THR	0	-0.053	-0.012	57.054	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	THR	0	-0.017	-0.055	58.429	0.001	0.001	0.000	0.000	0.000	0.000
265	A	276	ALA	0	-0.006	-0.009	54.344	0.001	0.001	0.000	0.000	0.000	0.000
266	A	277	ALA	0	-0.014	-0.009	56.214	0.001	0.001	0.000	0.000	0.000	0.000
267	A	278	THR	0	-0.050	-0.023	57.662	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	GLU	-1	-0.958	-0.976	57.578	0.001	0.001	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.973	-0.970	54.589	0.003	0.003	0.000	0.000	0.000	0.000
270	A	281	HIS	1	0.823	0.927	52.824	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.027	0.012	50.709	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	283	LEU	0	-0.017	-0.004	46.453	0.001	0.001	0.000	0.000	0.000	0.000
273	A	284	TYR	0	-0.012	-0.019	45.671	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.023	0.015	40.666	0.002	0.002	0.000	0.000	0.000	0.000
275	A	286	ASN	0	0.042	0.016	36.921	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	287	PRO	0	-0.020	-0.002	38.063	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	288	THR	0	0.074	0.025	33.582	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.056	0.047	33.506	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	290	TRP	0	-0.046	-0.052	34.037	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	291	TYR	0	-0.073	-0.053	36.564	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	292	ILE	0	-0.060	-0.025	32.094	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	293	VAL	0	0.028	0.024	28.592	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	294	PHE	0	-0.082	-0.041	30.036	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	295	GLY	0	0.088	0.033	28.367	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	296	GLY	0	0.061	0.034	25.275	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.016	-0.008	23.578	0.003	0.003	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.820	-0.934	26.505	0.031	0.031	0.000	0.000	0.000	0.000
288	A	299	THR	0	-0.013	-0.003	28.718	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	300	THR	0	-0.044	-0.031	29.265	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	301	ARG	1	0.820	0.907	26.275	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	302	ILE	0	0.013	0.020	32.767	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	MET	0	-0.097	-0.038	33.714	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	ILE	0	0.007	-0.002	33.388	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	305	ASP	-1	-0.890	-0.938	36.996	0.020	0.020	0.000	0.000	0.000	0.000
295	A	306	ASP	-1	-0.843	-0.911	38.799	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.037	-0.025	39.931	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	308	LEU	0	0.033	0.005	39.612	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	GLN	0	-0.092	-0.039	42.959	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	VAL	0	-0.041	-0.020	45.641	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	ALA	0	-0.012	-0.001	46.580	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	ALA	0	-0.068	-0.030	48.387	0.001	0.001	0.000	0.000	0.000	0.000
302	A	313	ARG	1	0.798	0.918	48.930	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)