FMO DATABASE

FMODB ID: 39KNL

Calculation Name: 4YD8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YD8

Chain ID: A

ChEMBL ID:

UniProt ID: Q3SYG4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5651405.35987
FMO2-HF: Nuclear repulsion	5510666.416574
FMO2-HF: Total energy	-140738.943296
FMO2-MP2: Total energy	-141138.172477

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:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-10.043	-3.822	3.502	-4.155	-5.569	-0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	5	LYS	1	0.879	0.926	3.620	-4.234	-2.374	0.014	-0.830	-1.044	0.005
4	A	6	ALA	0	0.082	0.039	6.667	-0.367	-0.367	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.862	0.940	7.677	0.757	0.757	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.866	-0.951	12.094	0.063	0.063	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.048	-0.013	14.325	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.005	-0.015	17.986	0.007	0.007	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.020	-0.015	17.503	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.004	0.017	19.622	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.006	-0.018	21.195	0.020	0.020	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.047	-0.003	23.630	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.063	0.044	26.043	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.845	-0.924	27.821	0.112	0.112	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.744	0.840	27.146	-0.118	-0.118	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.713	-0.817	27.751	0.054	0.054	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.938	-0.974	25.755	0.100	0.100	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.031	-0.032	23.159	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.789	-0.906	22.849	0.075	0.075	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.065	-0.045	21.388	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.038	-0.029	22.904	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	CYS	0	-0.038	0.011	24.598	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.005	0.008	19.832	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.038	-0.008	24.155	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.019	-0.009	20.705	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.075	0.034	25.221	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.023	0.042	28.555	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.010	-0.016	31.259	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.797	-0.872	33.198	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.086	-0.050	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.047	-0.026	33.081	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.041	0.006	35.071	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.072	-0.045	31.335	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.017	-0.005	31.119	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.014	0.024	27.053	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.821	-0.910	25.069	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.783	0.863	27.068	0.041	0.041	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.002	-0.011	21.849	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.012	0.004	25.410	0.007	0.007	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.001	-0.020	24.264	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.025	0.011	26.943	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.014	-0.015	28.125	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.023	-0.003	27.335	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	46	MET	0	-0.028	0.010	30.290	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.013	0.008	32.771	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.067	-0.028	31.746	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.038	-0.009	31.075	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.777	0.838	28.389	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.007	0.001	29.376	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	PHE	0	0.026	0.004	25.857	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.015	-0.016	27.295	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.036	0.005	22.736	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.003	-0.016	25.149	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.050	-0.015	22.029	0.008	0.008	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.008	0.002	23.032	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.816	0.892	24.955	0.019	0.019	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.001	-0.003	28.299	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.002	0.006	31.153	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.860	-0.916	33.647	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.022	-0.022	35.365	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.030	-0.012	35.962	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.011	-0.004	31.650	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.013	0.012	33.205	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.868	-0.932	31.236	0.020	0.020	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.764	-0.858	26.672	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.023	-0.005	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.002	0.001	30.653	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.028	-0.031	32.560	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.820	-0.899	32.063	0.039	0.039	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.028	-0.020	34.247	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.759	-0.858	35.567	0.034	0.034	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.035	-0.024	35.367	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.760	0.869	38.115	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.856	-0.932	37.959	0.023	0.023	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.019	-0.009	33.795	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.027	-0.003	30.711	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.042	-0.018	30.759	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.039	-0.040	28.579	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.009	0.002	27.678	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.801	-0.879	28.455	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.012	-0.024	30.708	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.040	0.024	32.147	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.814	0.903	34.940	0.042	0.042	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.004	-0.001	33.815	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.005	0.022	39.809	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.039	-0.041	43.270	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.042	-0.031	46.227	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.036	-0.026	42.876	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.833	-0.901	40.581	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.028	-0.013	39.351	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.016	0.008	32.854	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	HIS	0	-0.008	-0.012	36.680	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.021	0.014	32.404	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.011	-0.005	34.185	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.012	-0.002	33.376	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.019	-0.001	33.281	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.037	0.016	34.354	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.015	0.015	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.852	0.904	38.078	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.847	0.924	40.043	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.030	0.030	36.996	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.035	-0.011	38.609	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.026	0.011	38.198	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.049	0.007	37.737	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.002	-0.001	38.776	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.015	-0.019	35.134	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.038	-0.023	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.080	0.035	37.243	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.002	0.002	36.149	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.032	-0.009	38.577	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.008	-0.010	41.302	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.029	-0.023	37.041	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.032	-0.021	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.912	-0.961	41.181	0.014	0.014	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.030	-0.008	37.925	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.015	0.021	37.700	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.051	-0.022	36.566	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.003	-0.011	33.174	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	CYS	0	-0.060	-0.014	35.637	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.027	0.015	38.548	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	MET	0	0.031	0.027	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.848	0.915	39.695	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.012	0.011	41.730	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.069	-0.021	42.738	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.021	-0.042	41.986	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.784	-0.874	43.151	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.060	-0.014	42.700	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.024	-0.028	43.266	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.007	0.018	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.009	-0.003	44.545	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.823	0.883	42.837	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.001	-0.001	39.221	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.014	0.009	36.801	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	CYS	0	-0.056	-0.017	32.864	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.041	0.017	30.386	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.014	-0.007	32.027	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.010	0.017	31.189	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.037	-0.046	29.253	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.038	0.025	34.148	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.015	0.012	36.314	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.031	-0.018	36.665	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.010	-0.014	40.916	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.040	0.000	41.385	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.027	0.005	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.854	0.896	41.447	0.034	0.034	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.021	0.014	41.891	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.806	0.879	41.302	0.021	0.021	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.870	-0.913	36.442	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.045	-0.015	38.863	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.059	0.016	36.376	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	CYS	0	-0.085	-0.037	37.086	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.029	0.011	36.288	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.000	-0.011	32.685	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.037	-0.057	36.543	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.010	-0.014	34.340	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.799	-0.866	37.822	0.012	0.012	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.056	0.015	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	MET	0	-0.073	-0.011	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.017	0.015	37.048	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.045	-0.029	40.391	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.018	0.007	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.012	-0.010	41.122	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.789	-0.866	42.568	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	166	GLN	0	0.036	0.011	42.082	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.742	-0.843	43.917	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.095	-0.050	46.636	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.001	-0.013	45.043	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.030	-0.006	46.287	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.005	-0.011	44.591	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.049	0.016	44.814	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.802	0.887	43.948	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.019	-0.003	43.052	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.019	0.015	37.187	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.020	-0.006	41.408	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.008	-0.016	39.978	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.016	0.021	36.355	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.040	-0.023	36.605	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.012	-0.008	33.399	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.003	0.005	33.075	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.044	0.039	30.005	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.025	0.026	26.238	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.008	0.000	28.634	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.014	0.008	28.684	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.019	-0.025	30.808	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.019	0.025	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.042	0.006	33.544	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.790	0.896	31.629	0.066	0.066	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.019	-0.010	35.277	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.732	-0.840	37.757	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	192	SER	0	0.015	0.002	36.643	0.004	0.004	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.009	0.013	35.240	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.009	-0.015	31.359	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.000	-0.022	31.190	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.018	-0.024	28.182	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.037	0.028	31.327	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.068	0.019	32.294	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	CYS	0	-0.043	-0.015	33.029	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	GLN	0	-0.028	-0.006	29.498	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.003	0.008	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.049	0.025	28.882	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.840	-0.881	31.837	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.016	0.020	34.114	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.038	-0.017	36.467	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.847	0.931	39.419	0.028	0.028	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.040	0.012	40.857	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.002	-0.006	42.411	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.009	0.000	44.382	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.009	0.002	40.359	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.021	0.023	45.010	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.025	-0.022	47.596	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.006	0.025	47.737	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.053	-0.062	49.705	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.868	-0.925	51.578	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.006	0.014	46.897	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.821	-0.895	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.732	0.874	49.294	0.003	0.003	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.021	-0.016	42.361	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	VAL	0	-0.031	-0.012	44.917	0.001	0.001	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.014	0.000	38.588	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.912	-0.971	39.342	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.009	-0.001	31.598	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	238	THR	0	-0.023	-0.032	35.566	0.002	0.002	0.000	0.000	0.000	0.000
223	A	239	LEU	0	-0.017	-0.002	29.731	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	240	ASN	0	-0.059	-0.026	32.199	0.001	0.001	0.000	0.000	0.000	0.000
225	A	241	ILE	0	-0.004	0.000	25.968	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	242	GLY	0	-0.013	-0.002	27.291	0.000	0.000	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.801	-0.906	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	244	GLN	0	-0.005	-0.016	26.157	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.016	-0.019	24.554	0.000	0.000	0.000	0.000	0.000	0.000
230	A	246	LEU	0	-0.004	0.001	19.356	0.004	0.004	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.832	-0.922	21.528	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	248	ILE	0	-0.064	-0.028	23.562	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	249	CYS	0	-0.019	0.007	22.657	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.001	0.004	24.611	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	251	VAL	0	0.011	0.014	22.652	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	SER	0	-0.005	-0.031	26.040	0.004	0.004	0.000	0.000	0.000	0.000
237	A	253	PHE	0	0.033	0.031	21.175	0.001	0.001	0.000	0.000	0.000	0.000
238	A	254	ASN	0	-0.013	-0.038	24.543	0.000	0.000	0.000	0.000	0.000	0.000
239	A	255	GLN	0	0.019	0.029	24.348	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	256	SER	0	-0.010	0.008	27.620	0.008	0.008	0.000	0.000	0.000	0.000
241	A	257	ALA	0	-0.069	-0.029	28.668	0.007	0.007	0.000	0.000	0.000	0.000
242	A	258	SER	0	-0.040	-0.032	28.110	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	259	SER	0	-0.013	-0.013	24.831	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	260	VAL	0	0.025	0.026	26.311	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	261	PHE	0	0.013	-0.003	20.137	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	262	VAL	0	0.008	-0.001	23.181	0.008	0.008	0.000	0.000	0.000	0.000
247	A	263	LEU	0	0.005	0.013	16.902	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	264	GLY	0	0.055	0.024	20.697	0.010	0.010	0.000	0.000	0.000	0.000
249	A	265	GLU	-1	-0.800	-0.878	19.939	0.040	0.040	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.732	0.849	19.255	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	267	ASN	0	-0.078	-0.053	19.151	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	268	PHE	0	0.007	0.023	16.989	0.006	0.006	0.000	0.000	0.000	0.000
253	A	269	PHE	0	0.020	-0.003	19.613	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	270	CYS	0	-0.002	0.022	21.943	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	271	LEU	0	0.032	0.027	23.874	0.002	0.002	0.000	0.000	0.000	0.000
256	A	272	LYS	1	0.887	0.921	27.668	0.054	0.054	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.778	-0.882	30.227	-0.058	-0.058	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.024	-0.017	32.896	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	GLY	0	0.066	0.034	32.431	0.003	0.003	0.000	0.000	0.000	0.000
260	A	276	GLN	0	0.003	0.007	31.854	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	277	ILE	0	0.042	0.019	26.044	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.767	0.875	24.449	0.096	0.096	0.000	0.000	0.000	0.000
263	A	279	PHE	0	0.001	-0.013	19.421	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	280	MET	0	-0.007	0.002	21.399	0.007	0.007	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.833	0.911	13.699	0.153	0.153	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.915	0.949	16.391	0.021	0.021	0.000	0.000	0.000	0.000
267	A	283	LEU	0	-0.002	0.011	14.218	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	284	ASP	-1	-0.873	-0.932	11.909	-0.077	-0.077	0.000	0.000	0.000	0.000
269	A	285	TRP	0	-0.023	-0.016	7.828	0.013	0.013	0.000	0.000	0.000	0.000
270	A	286	SER	0	0.033	0.023	12.795	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	287	PRO	0	0.002	0.008	14.071	0.042	0.042	0.000	0.000	0.000	0.000
272	A	288	SER	0	-0.061	-0.061	14.483	0.015	0.015	0.000	0.000	0.000	0.000
273	A	289	CYS	0	-0.009	0.006	15.276	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	290	PHE	0	-0.034	-0.024	15.120	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	291	LEU	0	0.053	0.023	16.334	0.014	0.014	0.000	0.000	0.000	0.000
276	A	292	PRO	0	0.014	0.008	17.060	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	293	TYR	0	0.028	0.009	13.387	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	294	CYS	0	-0.046	-0.014	16.695	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	295	SER	0	0.013	-0.011	18.982	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	296	VAL	0	-0.005	-0.001	15.285	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.031	-0.022	18.554	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	298	GLU	-1	-0.798	-0.884	20.866	-0.121	-0.121	0.000	0.000	0.000	0.000
283	A	299	GLY	0	-0.029	-0.014	23.265	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	300	THR	0	-0.085	-0.012	18.596	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	301	ILE	0	-0.023	-0.018	18.955	0.003	0.003	0.000	0.000	0.000	0.000
286	A	302	ASN	0	-0.031	-0.016	13.726	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	303	THR	0	-0.008	-0.017	14.393	0.041	0.041	0.000	0.000	0.000	0.000
288	A	304	LEU	0	-0.012	0.004	11.207	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	305	ILE	0	0.003	-0.007	11.480	0.047	0.047	0.000	0.000	0.000	0.000
290	A	306	GLY	0	0.022	0.020	10.430	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	307	ASN	0	-0.014	-0.018	9.263	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	308	HIS	0	0.073	0.031	11.755	0.108	0.108	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.011	-0.012	8.348	0.013	0.013	0.000	0.000	0.000	0.000
294	A	310	ASN	0	0.009	0.000	9.127	0.180	0.180	0.000	0.000	0.000	0.000
295	A	311	MET	0	-0.054	-0.001	2.207	-0.149	0.024	1.660	-0.669	-1.163	0.002
296	A	312	LEU	0	0.030	0.020	6.105	-0.169	-0.169	0.000	0.000	0.000	0.000
297	A	313	HIS	0	0.001	0.004	6.105	-0.390	-0.390	0.000	0.000	0.000	0.000
298	A	314	ILE	0	0.017	0.009	8.005	0.135	0.135	0.000	0.000	0.000	0.000
299	A	315	TYR	0	-0.004	-0.016	8.923	-0.115	-0.115	0.000	0.000	0.000	0.000
300	A	316	GLN	0	0.029	0.005	11.667	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	317	ASP	-1	-0.773	-0.905	14.272	-0.194	-0.194	0.000	0.000	0.000	0.000
302	A	318	VAL	0	-0.014	-0.007	15.780	0.010	0.010	0.000	0.000	0.000	0.000
303	A	319	THR	0	-0.059	-0.019	11.452	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	320	LEU	0	-0.018	-0.008	6.186	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	321	LYS	1	0.858	0.933	7.598	0.432	0.432	0.000	0.000	0.000	0.000
306	A	322	TRP	0	0.023	0.014	4.122	-0.428	-0.257	-0.001	-0.019	-0.152	0.000
307	A	323	ALA	0	0.023	0.004	2.561	-0.440	0.488	0.410	-0.339	-0.999	0.001
308	A	324	THR	0	-0.016	-0.005	2.548	-6.116	-3.423	1.418	-2.206	-1.905	-0.029
309	A	325	GLN	0	0.037	0.019	3.922	1.299	1.710	0.002	-0.088	-0.326	0.000
310	A	326	LEU	0	0.009	0.005	5.192	-0.435	-0.450	-0.001	-0.004	0.020	0.000
311	A	327	PRO	0	-0.047	-0.028	8.949	0.246	0.246	0.000	0.000	0.000	0.000
312	A	328	HIS	0	0.043	0.019	11.893	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	329	ILE	0	0.000	0.007	12.214	0.023	0.023	0.000	0.000	0.000	0.000
314	A	330	PRO	0	-0.038	0.006	11.907	-0.038	-0.038	0.000	0.000	0.000	0.000
315	A	331	VAL	0	0.070	0.045	14.862	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	332	ALA	0	0.009	0.002	17.842	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	333	VAL	0	-0.010	-0.009	13.995	0.009	0.009	0.000	0.000	0.000	0.000
318	A	334	ARG	1	0.879	0.941	16.958	0.030	0.030	0.000	0.000	0.000	0.000
319	A	335	VAL	0	-0.004	-0.011	16.329	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	336	GLY	0	0.041	0.032	19.018	0.011	0.011	0.000	0.000	0.000	0.000
321	A	337	CYS	0	-0.166	-0.083	21.398	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	338	LEU	0	0.059	0.033	21.131	0.014	0.014	0.000	0.000	0.000	0.000
323	A	339	HIS	0	0.064	0.028	22.936	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	340	ASP	-1	-0.853	-0.916	25.056	-0.077	-0.077	0.000	0.000	0.000	0.000
325	A	341	LEU	0	-0.076	-0.037	20.060	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	342	LYS	1	0.923	0.938	21.145	0.124	0.124	0.000	0.000	0.000	0.000
327	A	343	GLY	0	-0.006	0.004	17.624	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	344	VAL	0	-0.051	-0.014	16.434	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	345	ILE	0	-0.001	-0.005	11.664	0.007	0.007	0.000	0.000	0.000	0.000
330	A	346	VAL	0	0.028	0.004	15.525	0.019	0.019	0.000	0.000	0.000	0.000
331	A	347	THR	0	-0.055	-0.036	12.815	0.007	0.007	0.000	0.000	0.000	0.000
332	A	348	LEU	0	0.045	0.027	16.203	0.007	0.007	0.000	0.000	0.000	0.000
333	A	349	SER	0	-0.030	-0.026	16.915	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	350	ASP	-1	-0.818	-0.920	18.313	0.162	0.162	0.000	0.000	0.000	0.000
335	A	351	ASP	-1	-0.819	-0.876	19.992	0.192	0.192	0.000	0.000	0.000	0.000
336	A	352	GLY	0	0.046	0.021	21.879	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	353	HIS	1	0.751	0.867	17.976	-0.209	-0.209	0.000	0.000	0.000	0.000
338	A	354	LEU	0	0.024	0.020	18.763	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	355	GLN	0	-0.065	-0.052	13.284	0.041	0.041	0.000	0.000	0.000	0.000
340	A	356	CYS	0	-0.016	0.016	16.916	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	357	SER	0	-0.009	-0.017	12.668	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	358	TYR	0	0.009	0.005	13.902	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	359	LEU	0	0.037	0.011	11.233	-0.061	-0.061	0.000	0.000	0.000	0.000
344	A	360	GLY	0	-0.048	-0.021	8.302	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	361	THR	0	0.009	0.007	9.018	0.093	0.093	0.000	0.000	0.000	0.000
346	A	362	ASP	-1	-0.798	-0.878	9.741	-0.521	-0.521	0.000	0.000	0.000	0.000
347	A	363	PRO	0	-0.003	-0.005	8.427	0.019	0.019	0.000	0.000	0.000	0.000
348	A	364	SER	0	-0.099	-0.067	10.518	0.055	0.055	0.000	0.000	0.000	0.000
349	A	365	LEU	0	-0.029	-0.014	13.806	0.044	0.044	0.000	0.000	0.000	0.000
350	A	366	PHE	0	-0.038	-0.027	10.790	0.042	0.042	0.000	0.000	0.000	0.000
351	A	367	GLN	0	0.019	0.016	7.425	-0.094	-0.094	0.000	0.000	0.000	0.000
352	A	368	ALA	0	-0.008	0.006	9.669	0.071	0.071	0.000	0.000	0.000	0.000
353	A	369	PRO	0	-0.015	-0.006	11.484	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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