FMO DATABASE

FMODB ID: JL8R9

Calculation Name: 5CYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CYL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU7

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	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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4498499.804663
FMO2-HF: Nuclear repulsion	4366542.6793
FMO2-HF: Total energy	-131957.125363
FMO2-MP2: Total energy	-132347.457118

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-52.673	-53.4	35.558	-17.2	-17.631	0.017

Interaction energy analysis for fragmet #1(A:3:ASN)

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 : -0.014

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	5	VAL	0	0.038	0.037	3.817	-0.007	1.776	-0.022	-0.930	-0.831	0.003
4	A	6	ALA	0	-0.042	-0.024	6.917	-0.076	-0.076	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.007	-0.008	8.666	0.596	0.596	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.061	-0.046	12.362	0.020	0.020	0.000	0.000	0.000	0.000
7	A	9	CYS	0	-0.073	-0.014	11.676	0.073	0.073	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.019	-0.003	14.755	0.145	0.145	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.010	0.001	16.105	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.857	-0.924	18.739	-0.848	-0.848	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.016	-0.013	20.521	0.015	0.015	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.091	0.062	22.345	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.868	0.930	22.856	0.295	0.295	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.075	0.037	25.773	0.014	0.014	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.039	-0.024	27.041	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.014	0.002	30.070	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.006	0.002	32.101	0.016	0.016	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.959	0.987	32.246	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.021	-0.004	35.743	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.108	-0.038	34.103	0.004	0.004	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.021	-0.021	36.926	0.013	0.013	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.941	-0.967	40.434	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.030	-0.016	43.860	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.053	0.019	45.654	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.032	-0.006	48.840	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.003	-0.008	50.006	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.027	0.006	43.826	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.056	0.041	43.723	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.834	0.907	43.416	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.010	-0.006	39.415	0.009	0.009	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.061	-0.037	38.194	0.009	0.009	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.015	-0.006	33.829	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.031	0.025	37.150	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.012	-0.009	36.318	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.013	0.004	31.148	0.009	0.009	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.842	0.919	28.863	0.173	0.173	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.002	0.018	25.862	0.010	0.010	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.030	-0.013	23.149	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.027	-0.038	19.535	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.041	-0.020	18.801	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.022	0.005	16.425	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.038	-0.028	12.021	0.068	0.068	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.028	-0.014	12.752	-0.363	-0.363	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.024	-0.029	6.107	0.255	0.255	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.894	0.947	11.228	2.453	2.453	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.045	0.056	6.594	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.067	-0.035	8.289	1.256	1.256	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.017	0.003	6.800	-0.936	-0.936	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.012	0.002	6.473	1.009	1.009	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.077	-0.036	6.581	-0.838	-0.838	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.872	-0.919	6.597	0.192	0.192	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.003	-0.006	2.341	-2.381	-1.687	2.422	-1.407	-1.709	0.006
53	A	55	HIS	0	-0.037	-0.042	2.097	2.097	1.815	1.346	0.474	-1.538	-0.010
54	A	56	GLU	-1	-0.836	-0.910	3.030	3.335	5.168	0.219	-0.926	-1.126	-0.008
55	A	57	LEU	0	-0.003	0.008	5.564	-0.459	-0.459	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.018	-0.016	8.060	0.474	0.474	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.008	0.002	11.262	-0.246	-0.246	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.041	0.006	14.181	0.185	0.185	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.020	-0.008	17.519	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	62	ASN	0	0.013	-0.018	21.150	0.029	0.029	0.000	0.000	0.000	0.000
61	A	63	TRP	0	-0.015	0.002	24.622	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.061	0.031	28.126	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.001	0.007	30.025	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.027	-0.033	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.002	0.012	33.422	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.036	0.014	34.095	0.009	0.009	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.016	-0.003	32.617	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.045	0.027	34.641	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.002	-0.021	36.654	0.014	0.014	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.018	0.020	36.254	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.037	0.032	32.531	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.100	-0.049	32.034	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.047	0.039	32.129	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.020	-0.024	34.780	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.053	0.038	37.413	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.789	-0.882	38.479	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.070	-0.010	40.926	0.005	0.005	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.998	0.979	42.156	0.011	0.011	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.019	-0.005	43.745	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.003	-0.001	38.759	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.004	0.000	37.396	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.002	-0.003	28.968	0.005	0.005	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.853	0.899	29.665	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.014	-0.003	24.718	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.038	0.014	24.326	0.027	0.027	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.016	0.012	18.304	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.838	-0.916	20.102	0.189	0.189	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.006	0.008	16.200	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.060	0.016	9.701	0.064	0.064	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.864	-0.884	14.129	0.990	0.990	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.001	0.002	15.175	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.062	-0.023	18.465	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.809	0.902	20.114	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.808	0.866	17.225	-0.699	-0.699	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.027	-0.012	22.969	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.015	-0.001	22.374	0.027	0.027	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.009	0.022	23.904	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.027	-0.031	26.936	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.785	-0.868	26.663	0.198	0.198	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.028	-0.025	27.710	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.046	-0.017	23.567	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.007	0.018	20.004	0.022	0.022	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.008	-0.026	20.622	0.090	0.090	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.001	0.000	15.490	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.037	-0.023	16.757	0.099	0.099	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.737	-0.875	13.571	0.485	0.485	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.791	0.902	8.975	-2.731	-2.731	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.830	0.919	8.184	0.212	0.212	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.004	-0.006	3.095	-0.569	0.260	0.082	-0.277	-0.634	0.002
110	A	112	THR	0	0.021	-0.006	2.360	-4.875	-3.607	3.551	-2.193	-2.626	-0.018
111	A	113	SER	0	-0.018	0.012	1.781	-8.649	-14.176	14.712	-5.277	-3.908	-0.050
112	A	114	PHE	0	0.096	0.019	3.716	2.446	2.625	0.002	-0.046	-0.135	0.000
113	A	115	SER	0	-0.033	-0.032	6.523	1.142	1.142	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.022	0.018	7.690	0.603	0.603	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.028	-0.018	9.316	0.667	0.667	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.008	0.003	9.475	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.005	0.019	11.538	0.058	0.058	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.002	0.003	14.105	0.070	0.070	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.824	-0.876	16.384	-0.362	-0.362	0.000	0.000	0.000	0.000
120	A	122	TYR	0	0.016	-0.011	17.950	0.091	0.091	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.031	-0.011	22.471	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.026	-0.027	25.946	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.819	-0.880	28.905	0.089	0.089	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.001	-0.005	32.089	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.010	-0.017	34.807	0.008	0.008	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.006	0.015	37.568	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.022	-0.021	39.385	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.028	-0.001	41.991	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.726	-0.857	45.794	0.050	0.050	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.017	-0.001	47.619	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.047	-0.017	49.141	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.942	-0.975	49.232	0.020	0.020	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.059	-0.011	45.147	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.022	-0.002	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.004	-0.001	50.216	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.040	0.019	50.885	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.839	-0.944	46.637	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.016	0.011	44.814	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.896	0.952	41.915	0.083	0.083	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.024	0.014	36.787	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.072	-0.074	37.878	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.004	-0.027	35.829	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.023	0.025	32.915	0.013	0.013	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.017	-0.020	36.048	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.030	-0.015	37.564	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.010	-0.007	36.300	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.041	-0.008	33.017	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.006	-0.016	28.633	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.010	0.004	24.702	0.021	0.021	0.000	0.000	0.000	0.000
150	A	152	ASN	0	-0.025	-0.009	23.510	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.028	0.017	19.326	0.050	0.050	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.004	-0.020	17.443	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.027	0.027	12.891	0.068	0.068	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.015	-0.020	12.823	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.814	-0.884	7.714	-2.525	-2.525	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.794	0.857	8.416	-0.217	-0.217	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.082	0.051	6.817	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.858	0.921	1.762	-45.718	-47.222	13.246	-6.618	-5.124	0.092
159	A	161	GLY	0	-0.032	-0.032	6.114	0.013	0.013	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.859	-0.880	9.217	0.351	0.351	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.019	-0.002	11.548	-0.314	-0.314	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.015	-0.004	13.011	0.315	0.315	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.006	-0.012	13.181	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.036	-0.017	16.284	0.014	0.014	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.000	0.014	18.861	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.015	0.011	19.864	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.046	-0.015	14.426	0.102	0.102	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.007	-0.007	17.203	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.002	-0.010	16.548	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.029	-0.013	14.321	0.014	0.014	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.031	0.009	17.667	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.883	-0.919	15.926	-0.440	-0.440	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.017	-0.014	18.002	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.031	0.006	16.639	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.083	0.020	11.869	0.103	0.103	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.013	-0.020	15.097	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.034	0.027	16.690	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.005	0.023	11.707	-0.194	-0.194	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.892	0.932	12.363	0.766	0.766	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.892	0.958	16.516	0.974	0.974	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.001	0.007	18.595	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	185	TYR	0	-0.017	-0.010	20.481	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.000	-0.014	22.056	0.035	0.035	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.034	-0.014	24.796	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.059	0.009	27.938	0.033	0.033	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.066	0.031	31.632	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.036	0.013	33.338	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.011	0.016	29.736	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.018	-0.011	28.547	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	ILE	0	0.013	0.018	29.131	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.055	-0.029	31.144	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.008	0.016	23.366	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.046	0.004	24.727	0.019	0.019	0.000	0.000	0.000	0.000
194	A	197	GLY	0	-0.035	0.006	25.636	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.010	-0.013	28.837	0.021	0.021	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.071	-0.021	31.436	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.056	0.018	34.312	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	PRO	0	0.003	0.002	35.293	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.007	0.011	37.533	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.040	-0.016	40.861	0.006	0.006	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.027	0.005	43.330	0.003	0.003	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.021	0.000	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.865	0.920	49.023	0.028	0.028	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.886	0.940	52.696	0.047	0.047	0.000	0.000	0.000	0.000
205	A	208	CYS	0	-0.080	-0.009	55.450	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.853	0.927	58.169	0.023	0.023	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.011	-0.018	59.791	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.888	-0.914	63.033	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.005	-0.027	64.887	0.001	0.001	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.005	0.001	67.526	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.815	0.915	66.843	0.019	0.019	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.864	-0.933	71.529	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.038	-0.016	72.050	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.022	-0.012	76.341	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.013	0.004	79.159	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.942	0.967	81.586	0.009	0.009	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.003	-0.005	84.134	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.031	-0.009	87.001	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.005	-0.009	90.119	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.044	-0.022	92.679	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.052	0.048	95.341	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.021	-0.001	98.244	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.788	0.896	99.856	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.051	-0.028	96.002	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	PHE	0	-0.050	-0.011	92.254	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.009	0.017	97.406	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.950	0.967	97.292	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.012	0.001	94.065	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	ASN	0	-0.068	-0.042	91.018	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.818	-0.880	91.232	0.003	0.003	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.012	-0.035	87.792	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	SER	0	-0.035	0.013	88.611	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.033	-0.032	87.210	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.871	-0.907	82.123	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.854	0.942	82.679	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.023	0.002	77.576	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	PHE	0	-0.025	-0.017	75.466	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	241	ASH	0	-0.032	-0.060	69.488	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.016	0.032	69.017	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.017	0.000	65.948	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.003	0.012	62.142	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.027	0.002	60.896	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.793	-0.902	56.581	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.049	0.030	51.436	0.002	0.002	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.070	0.043	50.118	0.002	0.002	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.009	-0.019	48.669	0.003	0.003	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.050	-0.005	52.526	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.957	0.964	55.404	0.004	0.004	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.028	-0.005	58.299	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.918	-0.956	60.998	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.027	-0.014	64.310	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.022	0.025	67.649	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.031	0.004	70.448	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.877	0.943	74.008	0.021	0.021	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.767	-0.872	76.673	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.837	0.913	78.610	0.023	0.023	0.000	0.000	0.000	0.000
257	A	261	TYR	0	-0.023	-0.025	80.696	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.013	0.012	82.743	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	SER	0	0.003	0.004	80.421	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	ALA	0	-0.014	-0.018	80.209	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	GLN	0	-0.008	0.000	78.584	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	GLN	0	0.023	-0.001	80.243	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.008	-0.010	83.666	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.811	-0.897	84.128	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	269	PRO	0	-0.035	-0.021	79.834	0.000	0.000	0.000	0.000	0.000	0.000
266	A	270	THR	0	-0.066	-0.042	80.359	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.060	-0.013	82.013	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.052	-0.012	80.770	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.039	-0.045	83.989	0.001	0.001	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.007	-0.005	86.262	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.917	0.955	86.842	0.018	0.018	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.027	-0.018	89.213	0.001	0.001	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.021	-0.014	92.592	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.014	0.005	94.786	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	-0.089	-0.016	94.248	0.000	0.000	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.014	-0.017	95.014	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.100	0.049	95.461	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	PHE	0	-0.024	-0.012	92.193	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	GLY	0	0.044	0.029	88.663	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	ILE	0	-0.030	-0.012	83.391	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.015	0.006	83.267	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	VAL	0	0.016	-0.012	77.599	0.001	0.001	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.904	0.964	78.124	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	288	ASN	0	0.012	0.002	70.863	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	GLY	0	-0.004	0.003	73.788	0.001	0.001	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.034	-0.017	67.271	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.816	-0.910	71.111	0.004	0.004	0.000	0.000	0.000	0.000
288	A	292	GLN	0	-0.050	-0.033	72.630	0.001	0.001	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.030	-0.012	75.249	0.000	0.000	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.948	0.967	76.894	0.000	0.000	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.014	-0.008	73.714	0.000	0.000	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.874	0.948	75.693	0.008	0.008	0.000	0.000	0.000	0.000
293	A	297	PHE	0	-0.005	-0.022	76.121	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.723	-0.851	75.735	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	299	GLY	0	-0.018	-0.006	73.042	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.055	-0.039	71.123	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.043	-0.015	66.462	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	TYR	0	0.035	0.011	68.376	0.001	0.001	0.000	0.000	0.000	0.000
299	A	303	PRO	0	0.047	0.031	64.113	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.070	-0.020	63.629	0.000	0.000	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.860	0.908	63.201	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	306	ARG	1	0.795	0.880	55.416	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	307	VAL	0	0.011	-0.005	60.531	0.004	0.004	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.015	0.015	57.340	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	ASP	-1	-0.833	-0.912	55.019	0.002	0.002	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.046	-0.021	57.457	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.014	-0.015	60.850	0.003	0.003	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.799	-0.836	62.660	0.002	0.002	0.000	0.000	0.000	0.000
309	A	313	LEU	0	0.034	0.017	66.437	0.001	0.001	0.000	0.000	0.000	0.000
310	A	314	PRO	0	-0.027	-0.004	69.346	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	LEU	0	0.010	0.000	72.214	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	SER	0	-0.020	-0.033	75.651	0.000	0.000	0.000	0.000	0.000	0.000
313	A	317	ALA	0	-0.012	0.000	79.364	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	ALA	0	0.015	0.016	82.253	0.001	0.001	0.000	0.000	0.000	0.000
315	A	319	TYR	0	0.004	-0.016	86.007	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	320	ILE	0	-0.003	-0.002	87.827	0.001	0.001	0.000	0.000	0.000	0.000
317	A	321	ARG	1	0.757	0.867	90.091	0.001	0.001	0.000	0.000	0.000	0.000
318	A	322	ILE	0	0.000	-0.016	90.231	0.001	0.001	0.000	0.000	0.000	0.000
319	A	323	GLY	0	0.012	0.007	93.486	0.000	0.000	0.000	0.000	0.000	0.000
320	A	324	ALA	0	0.027	0.004	97.095	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.807	-0.907	100.220	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	326	GLY	0	-0.058	-0.019	103.364	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.951	-0.975	97.408	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	328	LEU	0	-0.047	0.002	98.055	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	329	LYS	1	0.987	0.994	99.094	0.009	0.009	0.000	0.000	0.000	0.000
326	A	330	ALA	0	-0.002	0.000	98.625	0.000	0.000	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.008	-0.007	97.588	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	332	VAL	0	0.018	0.019	91.859	0.001	0.001	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.005	0.002	91.062	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	ASP	-1	-0.845	-0.917	87.286	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.047	0.019	85.076	0.000	0.000	0.000	0.000	0.000	0.000
332	A	336	ALA	0	-0.036	-0.011	80.713	0.000	0.000	0.000	0.000	0.000	0.000
333	A	337	ALA	0	0.020	0.012	77.366	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.837	-0.906	74.725	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	339	PHE	0	0.006	0.000	69.509	0.001	0.001	0.000	0.000	0.000	0.000
336	A	340	THR	0	0.012	-0.007	66.659	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	341	PHE	0	0.026	0.017	63.717	0.002	0.002	0.000	0.000	0.000	0.000
338	A	342	THR	0	-0.001	-0.008	62.435	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	343	PHE	0	-0.047	0.084	57.338	0.002	0.002	0.000	0.000	0.000	0.000
340	A	344	PRO	0	0.078	-0.076	56.935	0.001	0.001	0.000	0.000	0.000	0.000
341	A	345	SER	0	-0.071	-0.070	57.594	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	346	ASP	-1	-0.741	-0.825	59.604	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	347	ASN	0	-0.052	-0.026	62.855	0.001	0.001	0.000	0.000	0.000	0.000
344	A	348	LYS	1	0.908	0.975	64.861	0.045	0.045	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.023	0.027	67.961	0.001	0.001	0.000	0.000	0.000	0.000
346	A	350	ASH	0	-0.081	-0.108	64.931	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	351	GLY	0	0.014	0.007	68.927	0.000	0.000	0.000	0.000	0.000	0.000
348	A	352	ILE	0	-0.017	0.009	72.021	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	VAL	0	-0.028	-0.012	75.301	0.001	0.001	0.000	0.000	0.000	0.000
350	A	354	ASN	0	-0.040	-0.019	77.497	0.000	0.000	0.000	0.000	0.000	0.000
351	A	355	PHE	0	-0.005	-0.005	79.194	0.001	0.001	0.000	0.000	0.000	0.000
352	A	356	SER	0	0.052	0.023	83.766	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.032	0.003	87.020	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	ASN	0	-0.056	-0.031	90.133	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	359	ILE	0	0.034	0.041	93.066	0.001	0.001	0.000	0.000	0.000	0.000
356	A	360	THR	0	-0.010	-0.025	96.106	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	361	GLU	-1	-0.840	-0.927	99.364	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.019	-0.010	102.863	0.001	0.001	0.000	0.000	0.000	0.000
359	A	363	GLU	-1	-0.805	-0.905	100.522	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)