FMO DATABASE

FMODB ID: R9428

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5041174.709929
FMO2-HF: Nuclear repulsion	4913397.407033
FMO2-HF: Total energy	-127777.302896
FMO2-MP2: Total energy	-128156.80616

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.
-1.677	3.148	1.036	-1.794	-4.069	-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 : 0.021 / q_NPA : 0.005

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	-0.013	0.002	3.506	-1.405	-0.010	0.003	-0.510	-0.889	0.001
4	A	42	LEU	0	0.034	0.003	5.081	0.564	0.564	0.000	0.000	0.000	0.000
5	A	43	LEU	0	0.005	0.020	8.005	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	44	GLY	0	0.042	0.027	11.796	0.093	0.093	0.000	0.000	0.000	0.000
7	A	45	TYR	0	-0.020	-0.016	14.136	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	46	GLU	-1	-0.833	-0.888	17.376	0.047	0.047	0.000	0.000	0.000	0.000
9	A	47	LEU	0	0.002	-0.017	20.357	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	48	PRO	0	-0.015	0.012	23.267	0.011	0.011	0.000	0.000	0.000	0.000
11	A	49	LEU	0	0.015	0.008	21.685	0.000	0.000	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.080	-0.063	26.128	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.042	0.015	29.053	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	52	ALA	0	-0.024	-0.027	32.278	0.002	0.002	0.000	0.000	0.000	0.000
15	A	53	ASN	0	0.007	0.001	31.152	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	54	ALA	0	0.004	0.007	28.896	0.001	0.001	0.000	0.000	0.000	0.000
17	A	55	ALA	0	-0.027	-0.026	28.595	0.005	0.005	0.000	0.000	0.000	0.000
18	A	56	TYR	0	0.010	0.011	29.330	0.001	0.001	0.000	0.000	0.000	0.000
19	A	57	GLY	0	0.056	0.034	25.378	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	58	ARG	1	0.950	0.963	24.425	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	59	VAL	0	0.042	0.028	25.406	0.005	0.005	0.000	0.000	0.000	0.000
22	A	60	PHE	0	-0.042	-0.018	22.947	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	61	GLN	0	-0.017	-0.003	18.580	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.865	-0.896	20.843	0.089	0.089	0.000	0.000	0.000	0.000
25	A	63	ALA	0	0.019	0.016	22.058	0.000	0.000	0.000	0.000	0.000	0.000
26	A	64	ALA	0	-0.020	-0.024	17.959	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	65	ARG	1	0.916	0.981	15.010	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	66	LEU	0	0.007	0.017	17.231	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	67	GLN	0	-0.022	-0.019	17.385	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	68	LEU	0	-0.005	-0.001	11.154	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	69	ASP	-1	-0.868	-0.941	13.257	0.189	0.189	0.000	0.000	0.000	0.000
32	A	70	ARG	1	0.897	0.948	14.441	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	71	PHE	0	0.017	0.013	10.283	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	72	ASN	0	0.026	-0.013	8.971	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	73	ALA	0	-0.043	-0.007	10.976	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	74	ALA	0	-0.053	-0.022	13.658	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	75	GLY	0	-0.010	-0.002	10.571	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	76	GLY	0	-0.043	-0.009	8.349	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	77	VAL	0	-0.010	-0.008	7.842	0.046	0.046	0.000	0.000	0.000	0.000
40	A	78	GLY	0	-0.011	-0.009	8.015	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.000	0.000	7.299	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.791	0.894	2.673	1.047	3.835	0.863	-1.145	-2.507	-0.002
43	A	81	PRO	0	0.002	0.009	2.865	-0.562	0.049	0.172	-0.128	-0.655	0.000
44	A	82	VAL	0	0.001	-0.010	5.069	-0.389	-0.428	-0.001	-0.006	0.046	0.000
45	A	83	ASP	-1	-0.902	-0.953	7.667	0.992	0.992	0.000	0.000	0.000	0.000
46	A	84	ILE	0	-0.030	-0.019	9.453	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	85	LEU	0	-0.021	0.010	10.508	0.079	0.079	0.000	0.000	0.000	0.000
48	A	86	TYR	0	0.023	-0.016	12.716	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	87	ALA	0	0.007	-0.001	16.508	0.023	0.023	0.000	0.000	0.000	0.000
50	A	88	ASP	-1	-0.765	-0.877	18.941	0.080	0.080	0.000	0.000	0.000	0.000
51	A	89	SER	0	0.013	-0.013	22.664	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	90	ARG	1	0.828	0.904	24.608	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.851	-0.922	27.353	0.027	0.027	0.000	0.000	0.000	0.000
54	A	92	ASP	-1	-0.859	-0.915	28.342	0.035	0.035	0.000	0.000	0.000	0.000
55	A	93	ALA	0	0.024	-0.006	28.164	0.000	0.000	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.890	-0.949	28.150	0.022	0.022	0.000	0.000	0.000	0.000
57	A	95	GLN	0	-0.040	-0.003	23.656	0.002	0.002	0.000	0.000	0.000	0.000
58	A	96	ALA	0	0.084	0.022	23.966	0.006	0.006	0.000	0.000	0.000	0.000
59	A	97	ARG	1	0.912	0.965	23.332	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	98	THR	0	-0.084	-0.038	23.060	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	99	ILE	0	0.011	0.001	18.756	0.006	0.006	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.056	0.022	18.727	0.000	0.000	0.000	0.000	0.000	0.000
63	A	101	ARG	1	0.926	0.974	19.049	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.040	-0.017	16.879	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	103	PHE	0	-0.005	-0.011	14.092	0.003	0.003	0.000	0.000	0.000	0.000
66	A	104	VAL	0	0.000	0.000	14.137	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	105	ASP	-1	-0.920	-0.970	15.491	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	106	ASP	-1	-0.877	-0.907	9.375	0.058	0.058	0.000	0.000	0.000	0.000
69	A	107	PRO	0	-0.018	-0.025	9.383	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	108	ARG	1	0.828	0.910	4.264	-0.278	-0.208	-0.001	-0.005	-0.064	0.000
71	A	109	VAL	0	-0.031	0.002	7.680	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	110	VAL	0	0.048	0.017	9.565	0.015	0.015	0.000	0.000	0.000	0.000
73	A	111	GLY	0	0.060	0.002	12.116	0.014	0.014	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.044	-0.006	14.184	0.023	0.023	0.000	0.000	0.000	0.000
75	A	113	LEU	0	-0.026	-0.020	16.332	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	114	GLY	0	0.005	-0.065	18.917	0.018	0.018	0.000	0.000	0.000	0.000
77	A	115	ASP	-1	-0.793	-0.890	21.854	0.035	0.035	0.000	0.000	0.000	0.000
78	A	116	PHE	0	-0.020	0.008	24.618	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	117	SER	0	0.024	0.033	27.777	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	118	SER	0	0.043	0.007	29.401	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	119	THR	0	0.025	0.004	30.800	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	120	VAL	0	0.016	0.022	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	121	SER	0	0.016	0.005	26.109	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	122	MET	0	-0.009	-0.017	26.600	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	123	ALA	0	-0.056	-0.009	28.472	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	124	ALA	0	0.022	0.018	23.116	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	125	GLY	0	0.039	0.009	24.243	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	126	SER	0	-0.062	-0.038	25.632	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	127	ILE	0	-0.046	-0.010	22.064	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	128	TYR	0	-0.007	-0.025	18.703	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	129	GLY	0	0.008	0.010	22.224	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.866	0.935	24.934	0.029	0.029	0.000	0.000	0.000	0.000
93	A	131	GLU	-1	-0.946	-0.990	20.222	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	132	GLY	0	-0.015	0.022	20.381	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	133	MET	0	-0.064	-0.013	14.284	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	134	PRO	0	-0.051	-0.015	16.856	0.020	0.020	0.000	0.000	0.000	0.000
97	A	135	GLN	0	0.072	0.024	18.536	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	136	LEU	0	-0.025	-0.007	20.531	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	137	SER	0	-0.011	0.024	21.980	0.011	0.011	0.000	0.000	0.000	0.000
100	A	138	PRO	0	0.017	-0.007	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	139	THR	0	0.010	-0.029	25.862	0.000	0.000	0.000	0.000	0.000	0.000
102	A	140	ALA	0	0.018	0.031	28.290	0.001	0.001	0.000	0.000	0.000	0.000
103	A	141	ALA	0	0.023	0.015	30.079	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	142	HIS	0	0.039	0.024	33.332	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.031	0.005	34.121	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.867	-0.957	35.128	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	145	TYR	0	-0.046	-0.030	25.505	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	146	ILE	0	-0.010	0.003	29.100	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.926	0.945	31.035	0.022	0.022	0.000	0.000	0.000	0.000
110	A	148	ILE	0	-0.049	0.024	28.423	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	SER	0	0.008	-0.017	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	150	PRO	0	-0.020	-0.026	26.881	0.001	0.001	0.000	0.000	0.000	0.000
113	A	151	TRP	0	0.036	0.015	19.714	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	152	GLN	0	0.028	0.056	23.222	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	153	PHE	0	0.030	0.028	22.788	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.762	0.861	25.546	0.032	0.032	0.000	0.000	0.000	0.000
117	A	155	ALA	0	0.044	0.038	25.078	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	156	ILE	0	-0.036	-0.004	26.989	0.000	0.000	0.000	0.000	0.000	0.000
119	A	157	THR	0	0.029	0.013	30.615	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	158	THR	0	-0.015	-0.009	33.760	0.004	0.004	0.000	0.000	0.000	0.000
121	A	159	PRO	0	0.019	-0.009	36.407	0.000	0.000	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.038	0.011	39.430	0.000	0.000	0.000	0.000	0.000	0.000
123	A	161	PHE	0	-0.007	0.005	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	162	GLU	-1	-0.733	-0.861	39.761	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	163	GLY	0	0.016	0.023	41.607	0.000	0.000	0.000	0.000	0.000	0.000
126	A	164	PRO	0	0.009	-0.029	42.903	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	ASN	0	-0.047	-0.006	40.595	0.001	0.001	0.000	0.000	0.000	0.000
128	A	166	ASN	0	0.078	0.004	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	167	ALA	0	0.001	0.017	46.160	0.001	0.001	0.000	0.000	0.000	0.000
130	A	168	ALA	0	-0.036	-0.031	45.874	0.000	0.000	0.000	0.000	0.000	0.000
131	A	169	TRP	0	-0.062	-0.029	45.093	0.000	0.000	0.000	0.000	0.000	0.000
132	A	170	MET	0	0.003	0.012	47.884	0.000	0.000	0.000	0.000	0.000	0.000
133	A	171	ILE	0	-0.001	0.008	51.132	0.000	0.000	0.000	0.000	0.000	0.000
134	A	172	GLY	0	-0.049	-0.026	50.329	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.870	-0.907	50.997	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.043	-0.021	53.164	0.001	0.001	0.000	0.000	0.000	0.000
137	A	175	PHE	0	-0.060	-0.018	54.083	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.003	-0.021	56.367	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	177	SER	0	-0.017	0.010	58.736	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	VAL	0	-0.031	-0.022	54.476	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	ALA	0	0.077	0.048	57.440	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	VAL	0	-0.064	-0.047	52.438	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	ILE	0	0.053	0.037	53.858	0.000	0.000	0.000	0.000	0.000	0.000
144	A	182	GLY	0	-0.022	-0.017	51.212	0.000	0.000	0.000	0.000	0.000	0.000
145	A	183	VAL	0	-0.010	0.010	47.502	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	THR	0	0.018	-0.006	49.472	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	185	THR	0	0.008	-0.005	44.748	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	ASP	-1	-0.830	-0.910	41.043	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	187	TRP	0	-0.018	-0.024	41.041	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	GLY	0	0.013	0.029	42.926	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	189	LEU	0	0.054	0.026	46.473	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	190	SER	0	-0.086	-0.041	43.139	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	191	SER	0	-0.020	-0.023	43.642	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	192	ALA	0	0.054	0.031	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	193	GLN	0	0.011	0.021	48.103	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ALA	0	-0.042	-0.029	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	195	PHE	0	-0.005	0.003	47.087	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.940	0.963	48.600	0.007	0.007	0.000	0.000	0.000	0.000
159	A	197	LYS	1	0.973	0.996	48.112	0.018	0.018	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.046	-0.022	47.473	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	199	PHE	0	0.012	0.002	49.585	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	GLU	-1	-0.902	-0.943	52.431	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	201	LEU	0	-0.112	-0.039	49.300	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	202	ARG	1	0.835	0.905	46.392	0.019	0.019	0.000	0.000	0.000	0.000
165	A	203	GLY	0	-0.010	0.007	53.653	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	GLY	0	-0.024	0.005	55.945	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	ALA	0	-0.006	-0.021	57.280	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.011	-0.027	55.467	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	VAL	0	-0.001	-0.004	58.462	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	VAL	0	0.093	0.073	59.480	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	ASN	0	-0.015	-0.018	55.576	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	GLU	-1	-0.852	-0.915	57.197	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	GLU	-1	-0.989	-0.991	53.607	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	212	VAL	0	-0.011	-0.010	53.602	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	PRO	0	-0.024	-0.011	52.671	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	PRO	0	0.035	-0.002	48.690	0.000	0.000	0.000	0.000	0.000	0.000
177	A	215	GLY	0	-0.018	0.000	50.837	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	ASN	0	-0.029	-0.021	52.872	0.001	0.001	0.000	0.000	0.000	0.000
179	A	217	ARG	1	0.813	0.889	52.713	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	218	ARG	1	0.936	0.995	58.589	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	219	PHE	0	0.032	-0.019	56.780	0.000	0.000	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.865	-0.941	61.600	0.003	0.003	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.866	-0.918	64.569	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.024	0.014	59.270	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ILE	0	-0.079	-0.050	61.687	0.000	0.000	0.000	0.000	0.000	0.000
186	A	224	ASP	-1	-0.790	-0.857	63.808	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	GLU	-1	-0.903	-0.942	63.214	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	226	ILE	0	-0.086	-0.055	59.769	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	GLU	-1	-0.930	-0.964	63.898	0.000	0.000	0.000	0.000	0.000	0.000
190	A	228	ASP	-1	-0.970	-0.973	67.140	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	229	GLU	-1	-0.993	-1.003	64.736	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	230	ALA	0	-0.075	-0.018	65.635	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	231	PRO	0	-0.042	-0.008	60.169	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	232	GLN	0	0.020	0.007	59.596	0.000	0.000	0.000	0.000	0.000	0.000
195	A	233	ALA	0	-0.021	-0.019	55.714	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	ILE	0	0.052	0.032	54.819	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	TYR	0	0.005	0.005	46.091	0.000	0.000	0.000	0.000	0.000	0.000
198	A	236	LEU	0	-0.003	-0.011	50.434	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	ALA	0	-0.001	0.002	47.728	0.000	0.000	0.000	0.000	0.000	0.000
200	A	238	MET	0	-0.008	-0.019	47.973	0.001	0.001	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.069	0.036	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	240	TYR	0	0.057	0.012	42.653	0.001	0.001	0.000	0.000	0.000	0.000
203	A	241	GLU	-1	-0.944	-0.977	46.457	0.011	0.011	0.000	0.000	0.000	0.000
204	A	242	ASP	-1	-0.821	-0.902	49.340	0.008	0.008	0.000	0.000	0.000	0.000
205	A	243	ALA	0	0.007	-0.008	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	244	ALA	0	0.012	0.015	51.204	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	245	PRO	0	-0.074	-0.043	52.824	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	PHE	0	0.065	0.041	55.024	0.000	0.000	0.000	0.000	0.000	0.000
209	A	247	LEU	0	0.040	0.014	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	248	ARG	1	0.917	0.960	56.604	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.009	0.003	58.846	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	LEU	0	0.017	0.006	58.145	0.000	0.000	0.000	0.000	0.000	0.000
213	A	251	ARG	1	0.794	0.873	56.442	0.000	0.000	0.000	0.000	0.000	0.000
214	A	252	ALA	0	-0.054	-0.009	61.667	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	ARG	1	0.729	0.819	64.327	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	254	GLY	0	0.005	0.014	65.291	0.000	0.000	0.000	0.000	0.000	0.000
217	A	255	SER	0	0.019	0.027	62.345	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	256	ALA	0	0.011	-0.005	61.771	0.000	0.000	0.000	0.000	0.000	0.000
219	A	257	LEU	0	-0.009	0.012	59.610	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	PRO	0	-0.005	0.010	55.289	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	VAL	0	0.034	0.006	51.974	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	TYR	0	-0.049	-0.055	48.774	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	GLY	0	0.017	-0.010	47.984	0.001	0.001	0.000	0.000	0.000	0.000
224	A	262	SER	0	-0.011	-0.010	43.384	0.000	0.000	0.000	0.000	0.000	0.000
225	A	263	SER	0	-0.012	-0.006	39.521	0.002	0.002	0.000	0.000	0.000	0.000
226	A	264	ALA	0	-0.030	-0.009	41.243	0.002	0.002	0.000	0.000	0.000	0.000
227	A	265	LEU	0	-0.037	-0.024	42.678	0.002	0.002	0.000	0.000	0.000	0.000
228	A	266	TYR	0	-0.022	-0.013	37.279	0.001	0.001	0.000	0.000	0.000	0.000
229	A	267	SER	0	0.013	-0.002	40.815	0.002	0.002	0.000	0.000	0.000	0.000
230	A	268	PRO	0	0.059	0.042	41.096	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	269	LYS	1	0.961	0.975	43.888	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	270	PHE	0	0.006	0.004	45.847	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	ILE	0	0.016	0.022	46.451	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.922	-0.951	47.042	0.015	0.015	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.108	-0.061	48.946	0.000	0.000	0.000	0.000	0.000	0.000
236	A	274	GLY	0	-0.008	-0.010	51.621	0.000	0.000	0.000	0.000	0.000	0.000
237	A	275	GLY	0	-0.006	0.003	52.804	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	PRO	0	0.003	-0.030	54.211	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	277	ALA	0	-0.017	0.008	56.364	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	278	VAL	0	0.007	0.013	50.659	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	279	GLU	-1	-0.797	-0.884	52.009	0.003	0.003	0.000	0.000	0.000	0.000
242	A	280	GLY	0	-0.098	-0.065	52.236	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	281	VAL	0	-0.026	0.005	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	282	ARG	1	0.863	0.927	47.941	0.007	0.007	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.035	0.027	42.409	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	ALA	0	0.018	0.011	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.009	-0.012	37.287	0.001	0.001	0.000	0.000	0.000	0.000
248	A	286	ALA	0	-0.002	0.007	32.845	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.013	-0.009	30.832	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	288	VAL	0	-0.020	-0.008	33.541	0.002	0.002	0.000	0.000	0.000	0.000
251	A	289	LEU	0	0.051	0.017	33.728	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.026	0.016	35.540	0.001	0.001	0.000	0.000	0.000	0.000
253	A	291	ALA	0	-0.032	-0.011	34.578	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	292	SER	0	0.034	0.003	36.658	0.002	0.002	0.000	0.000	0.000	0.000
255	A	293	ASP	-1	-0.920	-0.953	32.108	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	294	PRO	0	0.016	-0.022	31.427	0.002	0.002	0.000	0.000	0.000	0.000
257	A	295	VAL	0	-0.021	0.004	26.726	0.002	0.002	0.000	0.000	0.000	0.000
258	A	296	VAL	0	-0.015	-0.005	28.073	0.003	0.003	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.038	0.015	29.970	0.005	0.005	0.000	0.000	0.000	0.000
260	A	298	GLU	-1	-0.869	-0.911	25.906	0.012	0.012	0.000	0.000	0.000	0.000
261	A	299	PHE	0	-0.079	-0.042	24.790	0.006	0.006	0.000	0.000	0.000	0.000
262	A	300	VAL	0	0.004	-0.006	26.957	0.008	0.008	0.000	0.000	0.000	0.000
263	A	301	SER	0	0.029	0.014	29.739	0.007	0.007	0.000	0.000	0.000	0.000
264	A	302	ALA	0	-0.014	-0.014	24.634	0.006	0.006	0.000	0.000	0.000	0.000
265	A	303	TYR	0	-0.075	-0.075	25.622	0.007	0.007	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.900	-0.954	27.254	0.035	0.035	0.000	0.000	0.000	0.000
267	A	305	THR	0	-0.073	-0.026	27.778	0.004	0.004	0.000	0.000	0.000	0.000
268	A	306	LEU	0	-0.091	-0.038	22.136	0.006	0.006	0.000	0.000	0.000	0.000
269	A	307	TYR	0	-0.059	-0.064	22.050	0.016	0.016	0.000	0.000	0.000	0.000
270	A	308	GLY	0	-0.014	0.015	28.327	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	ALA	0	-0.036	-0.027	31.412	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	310	ILE	0	0.009	0.020	31.711	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.000	0.017	29.186	0.002	0.002	0.000	0.000	0.000	0.000
274	A	312	THR	0	0.046	0.005	30.972	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	313	LEU	0	0.071	0.023	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	314	PHE	0	0.016	0.000	29.897	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	0.049	0.034	27.009	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	316	ALA	0	0.018	0.018	26.026	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	317	HIS	0	-0.020	-0.031	26.363	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	318	GLY	0	0.015	0.010	24.115	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	319	TYR	0	0.008	0.003	21.219	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.710	-0.845	21.509	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	321	ALA	0	-0.028	-0.003	22.124	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	322	VAL	0	0.021	0.012	16.398	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.019	0.005	17.369	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.039	-0.017	18.546	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	325	MET	0	-0.005	0.004	15.406	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	326	LEU	0	-0.003	-0.001	12.179	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	327	ALA	0	0.003	0.007	14.390	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	328	ALA	0	-0.034	-0.013	16.707	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	329	VAL	0	0.024	0.001	10.543	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	330	GLY	0	-0.010	-0.011	12.615	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	331	ARG	1	0.833	0.914	13.624	0.150	0.150	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.019	0.006	13.521	0.003	0.003	0.000	0.000	0.000	0.000
295	A	333	GLY	0	0.012	0.021	11.499	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	334	PRO	0	-0.027	-0.047	6.280	-0.055	-0.055	0.000	0.000	0.000	0.000
297	A	335	GLU	-1	-0.971	-0.995	7.197	-0.708	-0.708	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.039	0.016	9.299	0.094	0.094	0.000	0.000	0.000	0.000
299	A	337	THR	0	0.014	0.007	10.943	-0.054	-0.054	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.879	0.932	12.852	0.197	0.197	0.000	0.000	0.000	0.000
301	A	339	GLU	-1	-0.859	-0.950	15.800	-0.220	-0.220	0.000	0.000	0.000	0.000
302	A	340	SER	0	-0.013	0.008	15.185	0.002	0.002	0.000	0.000	0.000	0.000
303	A	341	LEU	0	0.010	-0.002	14.135	0.014	0.014	0.000	0.000	0.000	0.000
304	A	342	ARG	1	0.844	0.911	16.849	0.149	0.149	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.876	-0.918	20.377	-0.138	-0.138	0.000	0.000	0.000	0.000
306	A	344	ALA	0	-0.018	-0.007	18.066	0.014	0.014	0.000	0.000	0.000	0.000
307	A	345	LEU	0	0.005	-0.008	19.160	0.016	0.016	0.000	0.000	0.000	0.000
308	A	346	ALA	0	-0.004	0.007	21.357	0.016	0.016	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.031	0.002	22.823	0.009	0.009	0.000	0.000	0.000	0.000
310	A	348	THR	0	-0.086	-0.052	23.254	0.001	0.001	0.000	0.000	0.000	0.000
311	A	349	ASP	-1	-0.881	-0.938	24.887	-0.064	-0.064	0.000	0.000	0.000	0.000
312	A	350	ARG	1	0.957	0.963	26.964	0.065	0.065	0.000	0.000	0.000	0.000
313	A	351	TYR	0	-0.003	0.011	20.911	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	352	ALA	0	0.001	-0.004	25.495	0.007	0.007	0.000	0.000	0.000	0.000
315	A	353	GLY	0	0.039	0.020	25.686	0.001	0.001	0.000	0.000	0.000	0.000
316	A	354	VAL	0	-0.021	-0.010	26.094	0.002	0.002	0.000	0.000	0.000	0.000
317	A	355	THR	0	-0.136	-0.084	28.263	0.003	0.003	0.000	0.000	0.000	0.000
318	A	356	GLY	0	0.090	0.040	30.173	0.000	0.000	0.000	0.000	0.000	0.000
319	A	357	ILE	0	-0.043	-0.027	29.624	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	358	THR	0	-0.020	-0.018	27.348	0.005	0.005	0.000	0.000	0.000	0.000
321	A	359	ARG	1	0.888	0.964	28.191	0.052	0.052	0.000	0.000	0.000	0.000
322	A	360	PHE	0	-0.015	-0.014	23.879	0.006	0.006	0.000	0.000	0.000	0.000
323	A	361	ASP	-1	-0.876	-0.932	29.212	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	362	PRO	0	-0.009	-0.010	30.048	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	363	GLU	-1	-0.975	-0.969	31.073	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	364	THR	0	-0.033	-0.048	32.766	0.000	0.000	0.000	0.000	0.000	0.000
327	A	365	ARG	1	0.835	0.926	27.391	0.062	0.062	0.000	0.000	0.000	0.000
328	A	366	GLU	-1	-0.856	-0.915	29.955	-0.031	-0.031	0.000	0.000	0.000	0.000
329	A	367	THR	0	-0.023	-0.024	29.049	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	368	THR	0	-0.089	-0.029	31.578	0.005	0.005	0.000	0.000	0.000	0.000
331	A	369	LYS	1	0.888	0.926	29.393	0.021	0.021	0.000	0.000	0.000	0.000
332	A	370	ILE	0	-0.049	-0.010	33.685	0.002	0.002	0.000	0.000	0.000	0.000
333	A	371	LEU	0	-0.047	-0.017	35.277	0.001	0.001	0.000	0.000	0.000	0.000
334	A	372	THR	0	0.031	0.018	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	373	ARG	1	0.916	0.965	38.900	0.018	0.018	0.000	0.000	0.000	0.000
336	A	374	LEU	0	0.005	0.003	40.165	0.000	0.000	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.013	-0.015	44.141	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	376	VAL	0	-0.006	0.027	47.122	0.001	0.001	0.000	0.000	0.000	0.000
339	A	377	ARG	1	0.922	0.961	48.844	0.000	0.000	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.969	-1.011	49.734	0.003	0.003	0.000	0.000	0.000	0.000
341	A	379	GLY	0	-0.007	-0.005	50.213	0.001	0.001	0.000	0.000	0.000	0.000
342	A	380	ASP	-1	-0.821	-0.928	43.975	0.009	0.009	0.000	0.000	0.000	0.000
343	A	381	PHE	0	-0.065	-0.051	42.654	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.833	0.950	43.626	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	383	VAL	0	0.039	0.005	39.500	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	384	ILE	0	-0.064	-0.017	42.675	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)