FMO DATABASE

FMODB ID: 6NKQZ

Calculation Name: 4M66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M66

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QZL0

Base Structure: X-ray

Registration Date: 2023-09-19

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3707119.830656
FMO2-HF: Nuclear repulsion	3601402.106145
FMO2-HF: Total energy	-105717.724511
FMO2-MP2: Total energy	-106028.345678

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:15:PRO)

Summations of interaction energy for fragment #1(A:15: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.
-5.646	-0.463	0.993	-2.407	-3.769	-0.008

Interaction energy analysis for fragmet #1(A:15:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	17	VAL	0	0.014	0.016	3.842	-0.768	1.424	-0.022	-0.999	-1.172	0.001
4	A	18	SER	0	0.077	0.034	5.735	0.305	0.305	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.872	0.903	9.324	0.359	0.359	0.000	0.000	0.000	0.000
6	A	20	GLU	-1	-0.950	-0.965	12.319	-0.224	-0.224	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.852	-0.920	8.355	-0.589	-0.589	0.000	0.000	0.000	0.000
8	A	22	LEU	0	-0.064	-0.016	9.302	0.001	0.001	0.000	0.000	0.000	0.000
9	A	23	LYS	1	0.935	0.982	12.702	0.401	0.401	0.000	0.000	0.000	0.000
10	A	24	LYS	1	0.823	0.914	16.312	0.317	0.317	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.020	-0.014	17.742	0.053	0.053	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.853	-0.913	20.014	-0.293	-0.293	0.000	0.000	0.000	0.000
13	A	27	PHE	0	0.003	0.002	20.269	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	28	VAL	0	-0.008	0.000	19.332	0.014	0.014	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.049	0.023	21.287	0.029	0.029	0.000	0.000	0.000	0.000
16	A	30	LYS	1	0.934	0.961	21.148	0.188	0.188	0.000	0.000	0.000	0.000
17	A	31	GLY	0	0.018	0.003	22.236	0.019	0.019	0.000	0.000	0.000	0.000
18	A	32	GLY	0	-0.022	-0.004	22.391	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	33	PHE	0	0.003	0.012	18.155	0.005	0.005	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.013	-0.004	17.570	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	35	VAL	0	-0.056	-0.024	17.527	0.042	0.042	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.006	0.014	15.954	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	37	PHE	0	0.008	-0.008	16.375	0.066	0.066	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.857	0.936	15.996	0.284	0.284	0.000	0.000	0.000	0.000
25	A	39	ALA	0	-0.050	-0.019	13.565	0.038	0.038	0.000	0.000	0.000	0.000
26	A	40	HIS	0	-0.018	-0.023	14.883	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	41	HIS	0	-0.005	-0.002	6.802	0.173	0.173	0.000	0.000	0.000	0.000
28	A	42	ARG	1	0.886	0.922	11.953	0.474	0.474	0.000	0.000	0.000	0.000
29	A	43	THR	0	-0.021	-0.026	10.366	0.041	0.041	0.000	0.000	0.000	0.000
30	A	44	TRP	0	-0.050	-0.026	4.529	-0.202	-0.082	-0.001	-0.004	-0.115	0.000
31	A	45	ASN	0	-0.054	-0.016	11.558	0.063	0.063	0.000	0.000	0.000	0.000
32	A	46	HIS	0	-0.008	-0.003	11.026	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.807	-0.903	13.566	-0.502	-0.502	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.047	-0.016	9.389	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	49	ALA	0	-0.018	-0.017	12.602	0.101	0.101	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.009	-0.015	11.058	-0.173	-0.173	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.788	0.871	11.966	0.634	0.634	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.007	0.008	12.688	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	53	VAL	0	-0.003	-0.001	13.475	0.085	0.085	0.000	0.000	0.000	0.000
40	A	54	ASN	0	0.028	0.010	14.929	0.001	0.001	0.000	0.000	0.000	0.000
41	A	55	SER	0	0.109	0.029	14.877	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.926	0.978	15.735	0.135	0.135	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.954	0.961	16.932	0.226	0.226	0.000	0.000	0.000	0.000
44	A	58	ILE	0	0.044	0.033	10.231	0.017	0.017	0.000	0.000	0.000	0.000
45	A	59	SER	0	0.014	0.015	11.367	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	60	TRP	0	-0.019	-0.013	12.457	0.054	0.054	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.770	-0.876	11.813	-0.493	-0.493	0.000	0.000	0.000	0.000
48	A	62	VAL	0	0.022	0.005	6.745	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.877	0.960	8.987	0.001	0.001	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.047	-0.033	11.039	0.063	0.063	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.021	0.003	9.356	0.004	0.004	0.000	0.000	0.000	0.000
52	A	66	VAL	0	-0.030	-0.001	4.626	-0.090	-0.027	-0.001	-0.002	-0.060	0.000
53	A	67	ASN	0	-0.059	-0.034	6.607	0.072	0.072	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.020	0.009	9.033	0.063	0.063	0.000	0.000	0.000	0.000
55	A	69	ARG	1	0.925	0.954	6.906	-0.329	-0.329	0.000	0.000	0.000	0.000
56	A	70	ASN	0	0.026	-0.003	12.254	0.049	0.049	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.832	-0.919	14.877	-0.309	-0.309	0.000	0.000	0.000	0.000
58	A	72	ASN	0	0.022	0.020	16.991	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.047	-0.024	13.202	0.013	0.013	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.006	0.007	11.747	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	75	LEU	0	0.016	0.011	7.255	0.024	0.024	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.042	-0.024	4.707	-0.161	-0.076	-0.001	-0.005	-0.079	0.000
63	A	77	LEU	0	-0.007	-0.011	4.432	-0.345	-0.127	-0.001	-0.017	-0.200	0.000
64	A	78	GLY	0	0.026	0.004	2.352	-4.850	-2.601	1.016	-1.524	-1.740	-0.009
65	A	79	VAL	0	-0.037	-0.010	3.428	1.450	1.776	0.004	0.160	-0.490	0.000
66	A	80	THR	0	-0.017	-0.010	5.392	-0.532	-0.602	-0.001	-0.016	0.087	0.000
67	A	81	GLU	-1	-0.750	-0.852	8.180	-0.350	-0.350	0.000	0.000	0.000	0.000
68	A	82	ASP	-1	-0.918	-0.965	10.083	-0.463	-0.463	0.000	0.000	0.000	0.000
69	A	83	LEU	0	-0.033	-0.018	12.028	0.029	0.029	0.000	0.000	0.000	0.000
70	A	84	GLN	0	0.005	-0.009	15.415	0.045	0.045	0.000	0.000	0.000	0.000
71	A	85	TRP	0	0.012	-0.017	13.850	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.798	-0.892	19.778	-0.284	-0.284	0.000	0.000	0.000	0.000
73	A	87	PHE	0	-0.016	-0.011	23.186	0.013	0.013	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.022	0.002	18.831	0.013	0.013	0.000	0.000	0.000	0.000
75	A	89	SER	0	-0.003	-0.012	18.775	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	90	GLY	0	-0.018	-0.008	15.645	0.030	0.030	0.000	0.000	0.000	0.000
77	A	91	GLN	0	-0.019	0.009	8.391	0.109	0.109	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.010	-0.006	10.188	0.119	0.119	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.010	0.022	7.657	-0.378	-0.378	0.000	0.000	0.000	0.000
80	A	94	VAL	0	0.009	0.008	6.489	0.271	0.271	0.000	0.000	0.000	0.000
81	A	95	THR	0	0.011	-0.005	7.500	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.915	0.938	9.953	0.502	0.502	0.000	0.000	0.000	0.000
83	A	97	PHE	0	0.045	0.026	12.137	0.057	0.057	0.000	0.000	0.000	0.000
84	A	98	MET	0	-0.010	0.010	14.358	0.035	0.035	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.858	-0.928	18.239	-0.319	-0.319	0.000	0.000	0.000	0.000
86	A	100	ASN	0	-0.043	-0.006	21.423	0.029	0.029	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.007	0.015	22.037	0.019	0.019	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.020	-0.025	21.874	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.054	0.022	23.584	0.014	0.014	0.000	0.000	0.000	0.000
90	A	104	ALA	0	0.027	0.006	26.142	0.014	0.014	0.000	0.000	0.000	0.000
91	A	105	GLY	0	-0.014	0.002	27.262	0.011	0.011	0.000	0.000	0.000	0.000
92	A	106	LEU	0	0.018	-0.001	28.018	0.009	0.009	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.092	-0.016	30.718	0.012	0.012	0.000	0.000	0.000	0.000
94	A	108	GLN	0	0.031	0.028	31.083	0.006	0.006	0.000	0.000	0.000	0.000
95	A	109	PRO	0	0.011	0.001	34.596	0.004	0.004	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.934	-0.963	36.703	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	111	ALA	0	-0.023	-0.009	33.645	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	PRO	0	-0.015	0.018	33.908	0.006	0.006	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.873	0.908	33.577	0.105	0.105	0.000	0.000	0.000	0.000
100	A	114	PRO	0	0.020	0.012	33.462	0.006	0.006	0.000	0.000	0.000	0.000
101	A	115	TRP	0	0.101	0.044	34.345	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.014	0.008	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	LEU	0	0.007	0.013	27.708	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.014	0.009	29.939	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	119	CYS	0	-0.044	-0.014	30.943	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	120	ARG	1	0.865	0.931	25.676	0.154	0.154	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.004	0.008	25.105	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.015	0.007	26.339	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	123	GLN	0	0.005	0.001	27.499	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	GLU	-1	-0.788	-0.893	22.997	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.003	-0.005	22.977	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	126	VAL	0	0.017	0.023	23.923	0.000	0.000	0.000	0.000	0.000	0.000
113	A	127	LEU	0	0.007	0.016	23.043	0.005	0.005	0.000	0.000	0.000	0.000
114	A	128	GLY	0	0.007	0.010	19.861	0.006	0.006	0.000	0.000	0.000	0.000
115	A	129	MET	0	-0.030	-0.011	20.087	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	130	CYS	0	-0.085	-0.037	22.473	0.017	0.017	0.000	0.000	0.000	0.000
117	A	131	TYR	0	0.018	0.018	14.173	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.029	0.023	16.117	0.019	0.019	0.000	0.000	0.000	0.000
119	A	133	HIS	0	-0.066	-0.057	19.016	0.030	0.030	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.092	-0.055	20.397	0.019	0.019	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.064	-0.010	15.513	0.018	0.018	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.915	-0.935	18.535	0.081	0.081	0.000	0.000	0.000	0.000
123	A	137	PRO	0	-0.019	-0.025	17.716	0.023	0.023	0.000	0.000	0.000	0.000
124	A	138	PRO	0	-0.009	-0.016	18.752	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.023	0.003	14.995	0.003	0.003	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.050	-0.018	18.874	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	141	HIS	0	0.018	0.014	18.201	0.020	0.020	0.000	0.000	0.000	0.000
128	A	142	ARG	1	0.869	0.913	20.480	0.096	0.096	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.795	-0.857	21.289	-0.203	-0.203	0.000	0.000	0.000	0.000
130	A	144	LEU	0	0.040	0.025	22.809	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	145	LYS	1	0.862	0.906	23.336	0.226	0.226	0.000	0.000	0.000	0.000
132	A	146	PRO	0	0.068	0.036	24.267	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	147	SER	0	0.015	0.000	23.187	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	148	ASN	0	-0.105	-0.045	20.169	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.010	0.004	20.027	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.014	-0.006	16.689	0.007	0.007	0.000	0.000	0.000	0.000
137	A	151	LEU	0	0.012	0.013	20.154	0.020	0.020	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.807	-0.919	18.015	-0.288	-0.288	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.028	0.011	18.234	0.020	0.020	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.860	-0.921	21.389	-0.185	-0.185	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.022	-0.003	23.072	0.020	0.020	0.000	0.000	0.000	0.000
142	A	156	HIS	1	0.826	0.901	20.703	0.204	0.204	0.000	0.000	0.000	0.000
143	A	157	ALA	0	0.034	0.019	21.129	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	158	LYS	1	0.771	0.904	15.707	0.298	0.298	0.000	0.000	0.000	0.000
145	A	159	LEU	0	-0.008	0.000	18.043	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.009	-0.009	15.369	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	161	ASP	-1	-0.838	-0.910	15.140	-0.360	-0.360	0.000	0.000	0.000	0.000
148	A	162	PHE	0	0.054	0.023	13.390	0.051	0.051	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.016	0.011	15.564	0.015	0.015	0.000	0.000	0.000	0.000
150	A	164	LEU	0	-0.066	-0.044	16.683	0.032	0.032	0.000	0.000	0.000	0.000
151	A	165	SER	0	-0.018	-0.003	16.551	0.017	0.017	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.086	-0.037	17.996	0.008	0.008	0.000	0.000	0.000	0.000
153	A	167	PHE	0	0.053	0.021	13.513	0.000	0.000	0.000	0.000	0.000	0.000
154	A	168	GLN	0	-0.019	-0.026	19.633	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	169	GLY	0	0.001	0.006	23.162	0.011	0.011	0.000	0.000	0.000	0.000
156	A	170	GLY	0	-0.016	0.004	21.354	0.010	0.010	0.000	0.000	0.000	0.000
157	A	186	GLY	0	0.051	0.013	30.195	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	187	THR	0	-0.040	-0.046	25.799	0.009	0.009	0.000	0.000	0.000	0.000
159	A	188	LEU	0	0.047	0.020	28.627	0.004	0.004	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.003	0.014	31.801	0.007	0.007	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.052	-0.075	28.573	0.007	0.007	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.025	0.008	28.532	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.734	-0.849	30.547	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.054	0.016	32.537	0.002	0.002	0.000	0.000	0.000	0.000
165	A	194	GLU	-1	-0.792	-0.857	34.901	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	195	LEU	0	-0.048	-0.034	29.237	0.003	0.003	0.000	0.000	0.000	0.000
167	A	196	LEU	0	-0.075	-0.017	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	197	PHE	0	0.016	-0.018	35.760	0.004	0.004	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.907	0.955	37.105	0.030	0.030	0.000	0.000	0.000	0.000
170	A	199	VAL	0	-0.016	0.014	38.056	0.004	0.004	0.000	0.000	0.000	0.000
171	A	200	ASN	0	0.010	0.005	32.674	0.006	0.006	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.042	-0.008	33.465	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.878	0.930	24.993	0.043	0.043	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.033	0.026	26.018	0.001	0.001	0.000	0.000	0.000	0.000
175	A	204	SER	0	0.045	0.009	27.254	0.008	0.008	0.000	0.000	0.000	0.000
176	A	205	LYS	1	0.966	0.971	24.312	0.017	0.017	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.099	0.049	27.078	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	207	SER	0	-0.057	-0.029	27.894	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	208	ASP	-1	-0.749	-0.872	23.693	-0.124	-0.124	0.000	0.000	0.000	0.000
180	A	209	VAL	0	-0.018	0.001	26.912	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	210	TYR	0	-0.003	0.000	29.736	0.001	0.001	0.000	0.000	0.000	0.000
182	A	211	SER	0	-0.034	-0.025	27.438	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	212	PHE	0	0.040	0.002	28.058	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	213	GLY	0	0.052	0.035	29.513	0.000	0.000	0.000	0.000	0.000	0.000
185	A	214	ILE	0	-0.058	-0.027	31.934	0.002	0.002	0.000	0.000	0.000	0.000
186	A	215	LEU	0	-0.039	-0.008	26.660	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	216	VAL	0	-0.004	-0.010	30.832	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	217	TRP	0	-0.007	-0.029	33.291	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.029	0.014	32.206	0.002	0.002	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.029	-0.012	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	220	LEU	0	-0.076	-0.046	33.621	0.003	0.003	0.000	0.000	0.000	0.000
192	A	221	ALA	0	-0.034	-0.019	37.255	0.004	0.004	0.000	0.000	0.000	0.000
193	A	222	GLY	0	-0.030	-0.009	35.967	0.002	0.002	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.787	0.860	35.294	0.087	0.087	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.808	-0.882	29.867	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	225	ALA	0	-0.005	0.005	33.625	0.007	0.007	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.936	-0.966	33.853	-0.109	-0.109	0.000	0.000	0.000	0.000
198	A	227	LEU	0	-0.020	-0.021	35.022	0.007	0.007	0.000	0.000	0.000	0.000
199	A	228	VAL	0	-0.051	-0.027	34.774	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	229	ASP	-1	-0.952	-0.966	35.813	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	242	GLN	0	0.016	0.008	41.866	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	243	SER	0	0.000	0.003	42.117	0.001	0.001	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.871	0.949	38.233	0.060	0.060	0.000	0.000	0.000	0.000
204	A	245	PRO	0	0.023	0.017	36.804	0.003	0.003	0.000	0.000	0.000	0.000
205	A	246	PRO	0	0.012	0.030	40.119	0.003	0.003	0.000	0.000	0.000	0.000
206	A	247	LEU	0	0.078	0.022	42.111	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	248	THR	0	-0.020	-0.019	44.215	0.000	0.000	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.834	-0.879	41.245	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.020	-0.001	39.717	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	PRO	0	0.055	0.029	41.582	0.005	0.005	0.000	0.000	0.000	0.000
211	A	252	PRO	0	-0.007	0.001	44.485	0.000	0.000	0.000	0.000	0.000	0.000
212	A	253	GLY	0	0.018	0.005	44.901	0.002	0.002	0.000	0.000	0.000	0.000
213	A	254	SER	0	-0.015	-0.007	45.013	0.002	0.002	0.000	0.000	0.000	0.000
214	A	255	PRO	0	0.018	-0.010	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	256	GLU	-1	-0.919	-0.945	42.732	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	257	THR	0	-0.076	-0.051	40.558	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	258	PRO	0	0.045	0.009	40.515	0.001	0.001	0.000	0.000	0.000	0.000
218	A	259	GLY	0	0.034	0.043	39.760	0.001	0.001	0.000	0.000	0.000	0.000
219	A	260	LEU	0	-0.026	-0.012	39.768	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	261	GLU	-1	-0.822	-0.914	40.562	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	262	LYS	1	0.924	0.959	39.412	0.048	0.048	0.000	0.000	0.000	0.000
222	A	263	LEU	0	-0.012	-0.003	34.490	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.882	0.924	37.743	0.060	0.060	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.939	-0.959	40.252	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	266	LEU	0	0.006	-0.009	33.291	0.001	0.001	0.000	0.000	0.000	0.000
226	A	267	MET	0	-0.044	0.004	35.727	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	268	ILE	0	-0.021	-0.019	36.802	0.000	0.000	0.000	0.000	0.000	0.000
228	A	269	HIS	0	-0.035	-0.012	37.914	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	CYS	0	-0.019	-0.018	33.330	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	TRP	0	0.032	0.006	34.615	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	272	GLY	0	0.026	0.022	36.404	0.001	0.001	0.000	0.000	0.000	0.000
232	A	273	SER	0	-0.061	-0.069	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	274	GLN	0	-0.073	-0.032	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	275	SER	0	-0.010	-0.043	34.030	0.001	0.001	0.000	0.000	0.000	0.000
235	A	276	GLU	-1	-0.863	-0.924	35.317	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	277	ASN	0	-0.071	-0.041	37.232	0.004	0.004	0.000	0.000	0.000	0.000
237	A	278	ARG	1	0.705	0.841	32.615	0.058	0.058	0.000	0.000	0.000	0.000
238	A	279	PRO	0	0.027	0.030	33.690	0.003	0.003	0.000	0.000	0.000	0.000
239	A	280	SER	0	-0.045	-0.068	29.954	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	281	PHE	0	0.070	-0.005	26.567	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	282	GLN	0	0.007	-0.006	25.777	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	283	ASP	-1	-0.827	-0.876	29.719	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	284	CYS	0	-0.062	-0.021	30.468	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	GLU	-1	-0.800	-0.881	28.093	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	286	PRO	0	0.051	0.028	30.828	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.876	0.934	34.014	0.041	0.041	0.000	0.000	0.000	0.000
247	A	288	THR	0	0.030	-0.007	30.326	0.000	0.000	0.000	0.000	0.000	0.000
248	A	289	ASN	0	-0.050	-0.043	30.800	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	290	GLU	-1	-0.882	-0.921	32.585	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	291	VAL	0	-0.012	-0.013	35.456	0.001	0.001	0.000	0.000	0.000	0.000
251	A	292	TYR	0	0.006	0.008	29.212	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.025	-0.034	33.335	0.000	0.000	0.000	0.000	0.000	0.000
253	A	294	LEU	0	-0.048	-0.005	35.604	0.002	0.002	0.000	0.000	0.000	0.000
254	A	295	VAL	0	-0.009	-0.009	34.996	0.001	0.001	0.000	0.000	0.000	0.000
255	A	296	LYS	1	0.905	0.953	32.711	0.058	0.058	0.000	0.000	0.000	0.000
256	A	297	ASP	-1	-0.840	-0.892	34.043	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	298	LYS	1	0.822	0.892	36.276	0.064	0.064	0.000	0.000	0.000	0.000
258	A	299	VAL	0	0.020	0.005	30.797	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	300	ASP	-1	-0.900	-0.953	30.171	-0.115	-0.115	0.000	0.000	0.000	0.000
260	A	301	ALA	0	-0.019	-0.007	32.370	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	302	ALA	0	0.036	0.015	33.436	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	303	VAL	0	0.000	-0.006	27.794	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	304	SER	0	-0.006	-0.003	30.481	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	305	GLU	-1	-0.947	-0.968	32.407	-0.106	-0.106	0.000	0.000	0.000	0.000
265	A	306	VAL	0	0.020	-0.007	29.322	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	307	LYS	1	0.836	0.907	25.007	0.181	0.181	0.000	0.000	0.000	0.000
267	A	308	HIS	0	-0.007	0.012	29.632	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	309	TYR	0	-0.018	-0.013	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	310	LEU	0	0.015	0.000	26.486	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	311	SER	0	-0.105	-0.038	29.162	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	312	GLN	0	-0.089	-0.036	30.163	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:PRO)