FMO DATABASE

FMODB ID: QY56Y

Calculation Name: 3HUT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HUT

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RQC5

Base Structure: X-ray

Registration Date: 2023-06-26

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5041620.869718
FMO2-HF: Nuclear repulsion	4913842.325463
FMO2-HF: Total energy	-127778.544255
FMO2-MP2: Total energy	-128157.935033

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:-1:LEU)

Summations of interaction energy for fragment #1(A:-1:LEU)

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.
-1.257	2.98	0.752	-1.497	-3.493	0.001

Interaction energy analysis for fragmet #1(A:-1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	41	LEU	0	-0.006	0.006	3.608	-1.558	-0.146	0.001	-0.548	-0.865	0.001
4	A	42	LEU	0	0.025	-0.001	5.204	0.556	0.556	0.000	0.000	0.000	0.000
5	A	43	LEU	0	0.007	0.022	7.974	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	44	GLY	0	0.044	0.023	11.764	0.090	0.090	0.000	0.000	0.000	0.000
7	A	45	TYR	0	-0.016	-0.013	14.105	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	46	GLU	-1	-0.805	-0.866	17.341	0.032	0.032	0.000	0.000	0.000	0.000
9	A	47	LEU	0	-0.001	-0.021	20.325	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	48	PRO	0	-0.007	0.020	23.232	0.011	0.011	0.000	0.000	0.000	0.000
11	A	49	LEU	0	0.002	-0.004	21.546	0.000	0.000	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.085	-0.073	26.091	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.041	0.018	29.018	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	52	ALA	0	-0.029	-0.030	32.244	0.002	0.002	0.000	0.000	0.000	0.000
15	A	53	ASN	0	-0.008	-0.019	31.273	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	54	ALA	0	0.008	0.009	28.857	0.001	0.001	0.000	0.000	0.000	0.000
17	A	55	ALA	0	-0.028	-0.021	28.555	0.005	0.005	0.000	0.000	0.000	0.000
18	A	56	TYR	0	0.016	0.014	29.290	0.001	0.001	0.000	0.000	0.000	0.000
19	A	57	GLY	0	0.058	0.035	25.338	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	58	ARG	1	0.945	0.959	24.384	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	59	VAL	0	0.035	0.025	25.363	0.005	0.005	0.000	0.000	0.000	0.000
22	A	60	PHE	0	-0.049	-0.021	22.968	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	61	GLN	0	-0.006	0.000	18.567	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.870	-0.893	20.987	0.086	0.086	0.000	0.000	0.000	0.000
25	A	63	ALA	0	0.022	0.017	22.192	0.001	0.001	0.000	0.000	0.000	0.000
26	A	64	ALA	0	-0.006	-0.015	18.101	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	65	ARG	1	0.853	0.925	14.506	-0.230	-0.230	0.000	0.000	0.000	0.000
28	A	66	LEU	0	0.017	0.020	17.305	0.001	0.001	0.000	0.000	0.000	0.000
29	A	67	GLN	0	-0.029	-0.027	17.529	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	68	LEU	0	-0.006	-0.004	11.327	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	69	ASP	-1	-0.842	-0.905	13.347	0.193	0.193	0.000	0.000	0.000	0.000
32	A	70	ARG	1	0.798	0.884	14.435	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	71	PHE	0	0.014	0.007	10.326	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	72	ASN	0	0.017	-0.017	9.009	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	73	ALA	0	-0.039	-0.006	11.042	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	74	ALA	0	-0.054	-0.021	13.571	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	75	GLY	0	-0.009	-0.002	10.582	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	76	GLY	0	-0.045	-0.010	8.320	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	77	VAL	0	-0.012	-0.010	7.733	0.039	0.039	0.000	0.000	0.000	0.000
40	A	78	GLY	0	-0.006	-0.006	7.831	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.000	0.000	7.274	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.777	0.889	2.561	1.602	3.789	0.566	-0.811	-1.942	0.000
43	A	81	PRO	0	0.011	0.011	2.862	-0.566	0.034	0.187	-0.126	-0.662	0.000
44	A	82	VAL	0	-0.012	-0.018	5.082	-0.366	-0.405	-0.001	-0.006	0.046	0.000
45	A	83	ASP	-1	-0.885	-0.937	7.715	0.968	0.968	0.000	0.000	0.000	0.000
46	A	84	ILE	0	-0.045	-0.029	9.562	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	85	LEU	0	-0.022	0.006	10.398	0.080	0.080	0.000	0.000	0.000	0.000
48	A	86	TYR	0	0.032	-0.010	12.680	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	87	ALA	0	0.006	0.000	16.472	0.022	0.022	0.000	0.000	0.000	0.000
50	A	88	ASP	-1	-0.742	-0.858	18.910	0.072	0.072	0.000	0.000	0.000	0.000
51	A	89	SER	0	-0.004	-0.036	22.632	0.000	0.000	0.000	0.000	0.000	0.000
52	A	90	ARG	1	0.778	0.871	24.579	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.830	-0.885	27.327	0.023	0.023	0.000	0.000	0.000	0.000
54	A	92	ASP	-1	-0.847	-0.900	28.314	0.034	0.034	0.000	0.000	0.000	0.000
55	A	93	ALA	0	0.044	0.002	28.140	0.000	0.000	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.833	-0.914	28.130	0.015	0.015	0.000	0.000	0.000	0.000
57	A	95	GLN	0	-0.020	0.012	23.185	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	96	ALA	0	0.072	0.013	23.926	0.004	0.004	0.000	0.000	0.000	0.000
59	A	97	ARG	1	0.861	0.932	23.312	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	98	THR	0	-0.026	-0.009	22.423	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	99	ILE	0	-0.037	-0.014	18.746	0.005	0.005	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.056	0.022	18.710	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	101	ARG	1	0.898	0.947	19.036	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.019	-0.003	16.882	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	103	PHE	0	-0.003	-0.009	13.819	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	104	VAL	0	0.004	0.003	14.128	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	105	ASP	-1	-0.905	-0.954	15.491	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	106	ASP	-1	-0.853	-0.897	9.336	0.018	0.018	0.000	0.000	0.000	0.000
69	A	107	PRO	0	-0.009	-0.024	9.674	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	108	ARG	1	0.801	0.891	4.179	-0.236	-0.159	-0.001	-0.006	-0.070	0.000
71	A	109	VAL	0	-0.041	-0.002	7.676	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	110	VAL	0	0.048	0.020	9.607	0.021	0.021	0.000	0.000	0.000	0.000
73	A	111	GLY	0	0.064	0.008	12.102	0.019	0.019	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.038	-0.009	14.159	0.019	0.019	0.000	0.000	0.000	0.000
75	A	113	LEU	0	-0.030	-0.017	16.074	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	114	GLY	0	0.024	-0.048	18.884	0.017	0.017	0.000	0.000	0.000	0.000
77	A	115	ASP	-1	-0.794	-0.859	21.823	0.030	0.030	0.000	0.000	0.000	0.000
78	A	116	PHE	0	-0.010	0.002	24.586	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	117	SER	0	0.004	0.005	27.742	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	118	SER	0	0.059	0.005	29.371	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	119	THR	0	0.007	-0.004	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	120	VAL	0	0.020	0.022	26.557	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	121	SER	0	0.013	0.010	25.876	0.000	0.000	0.000	0.000	0.000	0.000
84	A	122	MET	0	-0.030	-0.022	26.577	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	123	ALA	0	-0.057	-0.013	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	124	ALA	0	0.019	0.015	23.124	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	125	GLY	0	0.039	0.009	24.226	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	126	SER	0	-0.054	-0.036	25.618	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	127	ILE	0	-0.037	-0.009	22.168	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	128	TYR	0	-0.022	-0.038	18.788	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	129	GLY	0	0.014	0.011	22.212	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.781	0.885	24.924	0.040	0.040	0.000	0.000	0.000	0.000
93	A	131	GLU	-1	-0.882	-0.947	20.351	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	132	GLY	0	-0.009	0.021	20.381	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	133	MET	0	-0.063	-0.013	14.243	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	134	PRO	0	-0.039	-0.012	16.844	0.020	0.020	0.000	0.000	0.000	0.000
97	A	135	GLN	0	0.034	0.010	18.516	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	136	LEU	0	-0.010	-0.005	20.512	0.000	0.000	0.000	0.000	0.000	0.000
99	A	137	SER	0	-0.024	0.019	21.949	0.011	0.011	0.000	0.000	0.000	0.000
100	A	138	PRO	0	0.011	-0.003	23.312	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	139	THR	0	0.007	-0.040	25.827	0.000	0.000	0.000	0.000	0.000	0.000
102	A	140	ALA	0	0.019	0.032	28.257	0.001	0.001	0.000	0.000	0.000	0.000
103	A	141	ALA	0	0.037	0.021	30.048	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	142	HIS	0	0.033	0.018	33.301	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.063	0.017	34.095	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.819	-0.916	35.105	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	145	TYR	0	-0.025	-0.029	25.484	0.000	0.000	0.000	0.000	0.000	0.000
108	A	146	ILE	0	-0.021	0.002	28.856	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.825	0.895	31.017	0.020	0.020	0.000	0.000	0.000	0.000
110	A	148	ILE	0	-0.046	0.019	28.259	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	SER	0	0.016	-0.007	26.750	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	150	PRO	0	-0.008	-0.019	26.806	0.001	0.001	0.000	0.000	0.000	0.000
113	A	151	TRP	0	0.017	0.015	19.706	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	152	GLN	0	0.010	0.047	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	153	PHE	0	0.041	0.031	22.467	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.777	0.870	25.519	0.033	0.033	0.000	0.000	0.000	0.000
117	A	155	ALA	0	0.045	0.038	25.021	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	156	ILE	0	-0.022	0.006	26.962	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	THR	0	0.023	0.011	30.599	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	158	THR	0	-0.012	-0.006	33.726	0.004	0.004	0.000	0.000	0.000	0.000
121	A	159	PRO	0	0.021	-0.007	36.377	0.000	0.000	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.027	0.006	39.397	0.000	0.000	0.000	0.000	0.000	0.000
123	A	161	PHE	0	-0.004	0.007	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	162	GLU	-1	-0.723	-0.829	39.713	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	163	GLY	0	0.026	0.027	41.573	0.001	0.001	0.000	0.000	0.000	0.000
126	A	164	PRO	0	0.010	-0.028	42.841	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	ASN	0	-0.060	-0.012	40.184	0.001	0.001	0.000	0.000	0.000	0.000
128	A	166	ASN	0	0.077	0.006	43.346	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	167	ALA	0	0.000	0.023	46.120	0.001	0.001	0.000	0.000	0.000	0.000
130	A	168	ALA	0	-0.032	-0.031	45.800	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	TRP	0	-0.069	-0.035	44.998	0.000	0.000	0.000	0.000	0.000	0.000
132	A	170	MET	0	0.008	0.017	47.832	0.000	0.000	0.000	0.000	0.000	0.000
133	A	171	ILE	0	-0.004	0.005	51.067	0.000	0.000	0.000	0.000	0.000	0.000
134	A	172	GLY	0	-0.043	-0.019	50.262	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.857	-0.914	50.603	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.027	-0.012	53.115	0.001	0.001	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.067	-0.018	54.253	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.022	-0.013	56.308	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.031	0.001	58.677	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	VAL	0	-0.052	-0.027	54.286	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	ALA	0	0.084	0.049	57.424	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	VAL	0	-0.055	-0.043	52.380	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	ILE	0	0.053	0.033	53.858	0.000	0.000	0.000	0.000	0.000	0.000
144	A	182	GLY	0	-0.013	-0.008	51.207	0.000	0.000	0.000	0.000	0.000	0.000
145	A	183	VAL	0	-0.023	0.004	47.536	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	THR	0	0.012	-0.010	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	185	THR	0	0.009	0.005	44.665	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	ASP	-1	-0.836	-0.929	40.736	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	187	TRP	0	-0.006	0.002	41.018	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	GLY	0	0.015	0.038	42.894	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	189	LEU	0	0.054	0.028	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	SER	0	-0.087	-0.058	43.129	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	191	SER	0	-0.040	-0.037	43.601	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	192	ALA	0	0.059	0.033	45.232	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	193	GLN	0	0.029	0.031	48.157	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ALA	0	-0.043	-0.029	45.015	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	PHE	0	-0.009	-0.005	47.033	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.825	0.896	48.553	0.007	0.007	0.000	0.000	0.000	0.000
159	A	197	LYS	1	0.976	0.997	48.219	0.019	0.019	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.050	-0.025	47.407	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.029	0.012	49.509	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	GLU	-1	-0.888	-0.937	52.364	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	201	LEU	0	-0.116	-0.044	49.200	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	202	ARG	1	0.826	0.901	46.389	0.019	0.019	0.000	0.000	0.000	0.000
165	A	203	GLY	0	-0.009	0.007	53.562	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	GLY	0	-0.025	0.003	55.865	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ALA	0	-0.014	-0.025	57.211	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.002	-0.021	55.261	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	VAL	0	-0.005	-0.003	58.418	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	VAL	0	0.056	0.055	59.709	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	ASN	0	-0.012	-0.006	55.542	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	GLU	-1	-0.860	-0.922	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	GLU	-1	-0.887	-0.940	53.570	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	212	VAL	0	0.010	0.001	53.609	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	PRO	0	-0.019	-0.007	52.630	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	PRO	0	0.035	-0.006	48.665	0.000	0.000	0.000	0.000	0.000	0.000
177	A	215	GLY	0	-0.029	-0.013	50.801	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	ASN	0	-0.042	-0.024	52.835	0.001	0.001	0.000	0.000	0.000	0.000
179	A	217	ARG	1	0.801	0.869	52.364	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	218	ARG	1	0.914	0.983	58.551	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	219	PHE	0	0.052	-0.008	56.600	0.000	0.000	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.842	-0.915	61.641	0.002	0.002	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.873	-0.918	64.408	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.026	0.009	59.321	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ILE	0	-0.076	-0.046	61.466	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	ASP	-1	-0.796	-0.872	63.828	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	GLU	-1	-0.906	-0.952	62.915	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	226	ILE	0	-0.069	-0.044	59.613	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	GLU	-1	-0.929	-0.969	63.896	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	228	ASP	-1	-0.960	-0.969	67.142	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	229	GLU	-1	-0.990	-1.003	64.791	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	230	ALA	0	-0.078	-0.019	65.567	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	231	PRO	0	-0.032	0.003	60.120	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	232	GLN	0	0.033	0.006	59.718	0.000	0.000	0.000	0.000	0.000	0.000
195	A	233	ALA	0	-0.023	-0.019	55.673	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	ILE	0	0.039	0.023	55.038	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	TYR	0	0.011	0.010	45.999	0.000	0.000	0.000	0.000	0.000	0.000
198	A	236	LEU	0	-0.005	-0.011	50.450	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	0.000	0.000	47.738	0.000	0.000	0.000	0.000	0.000	0.000
200	A	238	MET	0	-0.010	-0.019	47.972	0.001	0.001	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.068	0.035	45.305	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	TYR	0	0.065	0.026	43.087	0.001	0.001	0.000	0.000	0.000	0.000
203	A	241	GLU	-1	-0.942	-0.974	46.071	0.010	0.010	0.000	0.000	0.000	0.000
204	A	242	ASP	-1	-0.795	-0.875	49.413	0.007	0.007	0.000	0.000	0.000	0.000
205	A	243	ALA	0	0.013	0.000	50.048	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	ALA	0	0.012	0.013	51.185	0.000	0.000	0.000	0.000	0.000	0.000
207	A	245	PRO	0	-0.062	-0.037	52.887	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	PHE	0	0.049	0.035	55.048	0.000	0.000	0.000	0.000	0.000	0.000
209	A	247	LEU	0	0.045	0.015	52.693	0.000	0.000	0.000	0.000	0.000	0.000
210	A	248	ARG	1	0.899	0.954	56.520	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.007	0.004	58.906	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	LEU	0	0.011	0.007	58.169	0.000	0.000	0.000	0.000	0.000	0.000
213	A	251	ARG	1	0.791	0.868	56.583	0.000	0.000	0.000	0.000	0.000	0.000
214	A	252	ALA	0	-0.057	-0.011	61.709	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	ARG	1	0.717	0.819	64.381	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	254	GLY	0	0.000	0.011	65.316	0.000	0.000	0.000	0.000	0.000	0.000
217	A	255	SER	0	0.023	0.028	62.356	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	256	ALA	0	0.008	-0.005	61.784	0.000	0.000	0.000	0.000	0.000	0.000
219	A	257	LEU	0	-0.004	0.017	59.605	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	PRO	0	0.002	0.015	55.240	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	VAL	0	0.014	-0.006	52.210	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	TYR	0	-0.045	-0.058	48.889	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	GLY	0	0.008	-0.009	47.982	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	SER	0	-0.020	-0.027	43.613	0.000	0.000	0.000	0.000	0.000	0.000
225	A	263	SER	0	-0.026	-0.031	39.540	0.002	0.002	0.000	0.000	0.000	0.000
226	A	264	ALA	0	-0.033	-0.008	41.276	0.002	0.002	0.000	0.000	0.000	0.000
227	A	265	LEU	0	-0.033	-0.021	42.712	0.002	0.002	0.000	0.000	0.000	0.000
228	A	266	TYR	0	-0.028	-0.018	37.367	0.001	0.001	0.000	0.000	0.000	0.000
229	A	267	SER	0	0.010	0.000	40.874	0.002	0.002	0.000	0.000	0.000	0.000
230	A	268	PRO	0	0.061	0.040	41.154	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	269	LYS	1	0.953	0.968	43.763	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	270	PHE	0	0.013	0.005	45.921	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	ILE	0	0.011	0.017	46.619	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.912	-0.944	47.039	0.015	0.015	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.088	-0.054	49.023	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	GLY	0	-0.006	-0.012	51.700	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	GLY	0	-0.004	0.002	52.884	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	PRO	0	-0.002	-0.033	54.278	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	277	ALA	0	-0.018	0.008	56.438	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	278	VAL	0	0.010	0.012	50.664	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	279	GLU	-1	-0.776	-0.866	52.051	0.002	0.002	0.000	0.000	0.000	0.000
242	A	280	GLY	0	-0.096	-0.066	52.258	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	VAL	0	-0.030	0.006	49.035	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	282	ARG	1	0.866	0.945	47.967	0.007	0.007	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.030	0.024	42.307	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.006	0.004	41.004	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.008	-0.014	37.565	0.000	0.000	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.000	0.011	32.930	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	PHE	0	0.004	-0.001	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	288	VAL	0	-0.021	-0.009	33.565	0.002	0.002	0.000	0.000	0.000	0.000
251	A	289	LEU	0	0.047	0.019	33.978	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.027	0.017	35.605	0.001	0.001	0.000	0.000	0.000	0.000
253	A	291	ALA	0	-0.027	-0.008	34.608	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	292	SER	0	0.027	-0.003	36.701	0.002	0.002	0.000	0.000	0.000	0.000
255	A	293	ASP	-1	-0.924	-0.956	32.173	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	294	PRO	0	0.014	-0.019	31.259	0.002	0.002	0.000	0.000	0.000	0.000
257	A	295	VAL	0	-0.022	0.001	26.671	0.002	0.002	0.000	0.000	0.000	0.000
258	A	296	VAL	0	-0.005	-0.001	28.097	0.003	0.003	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.037	0.016	30.021	0.004	0.004	0.000	0.000	0.000	0.000
260	A	298	GLU	-1	-0.792	-0.854	25.306	0.016	0.016	0.000	0.000	0.000	0.000
261	A	299	PHE	0	-0.016	-0.010	24.860	0.006	0.006	0.000	0.000	0.000	0.000
262	A	300	VAL	0	-0.004	-0.009	27.026	0.007	0.007	0.000	0.000	0.000	0.000
263	A	301	SER	0	0.007	0.008	29.789	0.006	0.006	0.000	0.000	0.000	0.000
264	A	302	ALA	0	-0.014	-0.008	24.666	0.006	0.006	0.000	0.000	0.000	0.000
265	A	303	TYR	0	-0.047	-0.063	25.716	0.007	0.007	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.873	-0.942	27.314	0.034	0.034	0.000	0.000	0.000	0.000
267	A	305	THR	0	-0.089	-0.046	28.048	0.004	0.004	0.000	0.000	0.000	0.000
268	A	306	LEU	0	-0.088	-0.035	21.967	0.005	0.005	0.000	0.000	0.000	0.000
269	A	307	TYR	0	-0.062	-0.069	22.024	0.015	0.015	0.000	0.000	0.000	0.000
270	A	308	GLY	0	-0.013	0.016	28.228	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	ALA	0	-0.038	-0.028	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	310	ILE	0	-0.005	0.006	31.762	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.006	0.022	29.188	0.002	0.002	0.000	0.000	0.000	0.000
274	A	312	THR	0	0.022	-0.001	31.081	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	313	LEU	0	0.069	0.023	30.983	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	314	PHE	0	0.025	-0.002	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	0.044	0.033	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.018	0.018	26.097	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	317	HIS	0	0.001	-0.016	26.399	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	318	GLY	0	0.006	0.008	24.161	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	319	TYR	0	0.022	0.008	21.443	0.000	0.000	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.708	-0.832	21.537	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	321	ALA	0	-0.019	0.001	22.109	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	322	VAL	0	0.021	0.007	16.430	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.025	0.015	17.359	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.051	-0.025	18.499	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	325	MET	0	-0.005	0.006	15.365	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	326	LEU	0	-0.005	-0.002	12.074	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	327	ALA	0	0.003	0.008	14.296	-0.043	-0.043	0.000	0.000	0.000	0.000
290	A	328	ALA	0	-0.035	-0.015	16.573	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	329	VAL	0	0.030	0.001	10.460	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	330	GLY	0	-0.010	-0.009	12.462	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	331	ARG	1	0.813	0.901	13.471	0.143	0.143	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.020	0.000	13.786	0.003	0.003	0.000	0.000	0.000	0.000
295	A	333	GLY	0	0.017	0.026	11.665	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	334	PRO	0	-0.019	-0.044	6.314	-0.054	-0.054	0.000	0.000	0.000	0.000
297	A	335	GLU	-1	-0.972	-0.986	7.293	-0.703	-0.703	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.031	0.015	9.425	0.087	0.087	0.000	0.000	0.000	0.000
299	A	337	THR	0	-0.005	-0.022	11.034	-0.060	-0.060	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.845	0.920	12.678	0.215	0.215	0.000	0.000	0.000	0.000
301	A	339	GLU	-1	-0.822	-0.915	15.795	-0.236	-0.236	0.000	0.000	0.000	0.000
302	A	340	SER	0	0.016	0.007	15.422	0.005	0.005	0.000	0.000	0.000	0.000
303	A	341	LEU	0	-0.003	-0.004	14.131	0.016	0.016	0.000	0.000	0.000	0.000
304	A	342	ARG	1	0.821	0.901	17.016	0.148	0.148	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.847	-0.911	20.534	-0.133	-0.133	0.000	0.000	0.000	0.000
306	A	344	ALA	0	-0.010	-0.002	18.238	0.014	0.014	0.000	0.000	0.000	0.000
307	A	345	LEU	0	-0.009	-0.004	18.822	0.016	0.016	0.000	0.000	0.000	0.000
308	A	346	ALA	0	0.001	0.006	21.309	0.016	0.016	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.029	0.003	22.877	0.009	0.009	0.000	0.000	0.000	0.000
310	A	348	THR	0	-0.080	-0.047	23.037	0.001	0.001	0.000	0.000	0.000	0.000
311	A	349	ASP	-1	-0.843	-0.911	24.761	-0.061	-0.061	0.000	0.000	0.000	0.000
312	A	350	ARG	1	0.963	0.968	26.841	0.061	0.061	0.000	0.000	0.000	0.000
313	A	351	TYR	0	-0.019	0.009	21.077	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	352	ALA	0	0.002	-0.003	25.433	0.007	0.007	0.000	0.000	0.000	0.000
315	A	353	GLY	0	0.050	0.019	25.666	0.001	0.001	0.000	0.000	0.000	0.000
316	A	354	VAL	0	-0.022	-0.011	26.084	0.002	0.002	0.000	0.000	0.000	0.000
317	A	355	THR	0	-0.118	-0.085	28.151	0.002	0.002	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.079	0.040	30.161	0.000	0.000	0.000	0.000	0.000	0.000
319	A	357	ILE	0	-0.048	-0.030	29.583	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	358	THR	0	-0.040	-0.027	27.304	0.004	0.004	0.000	0.000	0.000	0.000
321	A	359	ARG	1	0.843	0.933	28.100	0.053	0.053	0.000	0.000	0.000	0.000
322	A	360	PHE	0	0.000	-0.013	23.754	0.006	0.006	0.000	0.000	0.000	0.000
323	A	361	ASP	-1	-0.840	-0.909	29.102	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	362	PRO	0	-0.013	-0.014	30.223	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	363	GLU	-1	-0.979	-0.966	31.245	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	364	THR	0	-0.044	-0.063	32.939	0.000	0.000	0.000	0.000	0.000	0.000
327	A	365	ARG	1	0.808	0.903	27.434	0.062	0.062	0.000	0.000	0.000	0.000
328	A	366	GLU	-1	-0.839	-0.901	29.859	-0.032	-0.032	0.000	0.000	0.000	0.000
329	A	367	THR	0	-0.032	-0.024	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	368	THR	0	-0.083	-0.029	31.503	0.005	0.005	0.000	0.000	0.000	0.000
331	A	369	LYS	1	0.861	0.906	29.171	0.022	0.022	0.000	0.000	0.000	0.000
332	A	370	ILE	0	-0.056	-0.018	33.627	0.002	0.002	0.000	0.000	0.000	0.000
333	A	371	LEU	0	-0.041	-0.014	35.237	0.001	0.001	0.000	0.000	0.000	0.000
334	A	372	THR	0	0.027	0.016	36.278	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	373	ARG	1	0.914	0.966	38.884	0.017	0.017	0.000	0.000	0.000	0.000
336	A	374	LEU	0	0.005	0.001	40.170	0.000	0.000	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.003	-0.014	44.150	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	376	VAL	0	-0.012	0.025	47.152	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	ARG	1	0.876	0.929	48.885	0.000	0.000	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.936	-0.992	49.787	0.002	0.002	0.000	0.000	0.000	0.000
341	A	379	GLY	0	-0.009	-0.009	50.286	0.001	0.001	0.000	0.000	0.000	0.000
342	A	380	ASP	-1	-0.842	-0.929	43.882	0.009	0.009	0.000	0.000	0.000	0.000
343	A	381	PHE	0	-0.054	-0.042	42.715	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.850	0.946	43.673	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	383	VAL	0	0.026	0.001	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	384	ILE	0	-0.059	-0.014	42.687	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:LEU)