FMO DATABASE

FMODB ID: JL4M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5649810.701579
FMO2-HF: Nuclear repulsion	5509072.147814
FMO2-HF: Total energy	-140738.553765
FMO2-MP2: Total energy	-141137.709608

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.
-12.119	-5.081	2.79	-4.16	-5.669	-0.019

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 : -0.023 / q_NPA : -0.015

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	0.907	0.932	3.504	-7.191	-4.701	0.016	-1.234	-1.272	0.006
4	A	6	ALA	0	0.100	0.041	5.998	-0.609	-0.609	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.887	0.955	6.925	0.821	0.821	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.877	-0.949	11.474	0.094	0.094	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.040	-0.017	13.655	0.008	0.008	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.002	-0.025	17.113	0.005	0.005	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.033	-0.016	16.991	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.011	0.023	19.088	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.014	-0.019	20.833	0.016	0.016	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.061	-0.016	23.000	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.057	0.038	25.556	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.866	-0.928	27.446	0.105	0.105	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.760	0.858	26.645	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.715	-0.820	27.107	0.044	0.044	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.925	-0.972	25.396	0.085	0.085	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.057	-0.039	22.988	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.799	-0.908	23.038	0.044	0.044	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.072	-0.053	21.877	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.005	-0.003	23.194	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	CYS	0	-0.011	0.009	24.563	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.017	-0.001	19.618	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.048	-0.023	23.906	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.004	0.006	20.439	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.051	0.026	24.879	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.042	0.046	28.197	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.010	-0.008	30.944	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.798	-0.880	32.876	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.091	-0.044	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.007	-0.004	32.962	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.028	-0.004	34.993	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.031	-0.025	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.019	-0.007	31.145	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.015	0.029	26.543	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.853	-0.923	24.916	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.786	0.874	26.928	0.048	0.048	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.004	-0.013	21.544	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.031	-0.013	25.259	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.006	-0.010	23.718	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.022	0.020	26.720	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.002	-0.021	27.638	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.039	0.018	27.022	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	MET	0	-0.030	0.004	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.025	-0.003	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.022	-0.003	31.447	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.035	-0.008	30.784	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.782	0.839	28.083	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.007	-0.007	28.975	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	PHE	0	0.025	-0.003	25.490	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.015	-0.014	26.885	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.033	0.002	22.367	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.013	-0.006	24.704	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.034	-0.006	21.531	0.011	0.011	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.000	-0.003	22.700	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.834	0.902	24.638	0.014	0.014	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.012	-0.009	27.977	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.020	-0.017	30.520	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.837	-0.905	33.246	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.035	-0.011	35.008	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.027	-0.016	35.204	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.005	0.006	30.599	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.004	0.007	33.130	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.878	-0.940	31.060	0.021	0.021	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.760	-0.861	26.067	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.032	-0.011	28.469	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.015	-0.007	30.131	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.017	-0.022	32.174	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.819	-0.895	31.799	0.035	0.035	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.039	-0.022	33.966	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.779	-0.880	35.349	0.027	0.027	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.051	-0.034	35.175	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.768	0.879	38.122	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.875	-0.952	37.557	0.014	0.014	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.026	0.005	33.583	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.039	-0.012	30.787	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.042	-0.020	30.777	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.036	-0.030	28.681	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.024	-0.005	27.832	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.817	-0.902	28.571	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.005	-0.011	30.713	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.034	0.016	32.251	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.820	0.899	34.970	0.050	0.050	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.031	0.018	34.112	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.014	0.017	40.070	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.032	-0.032	43.360	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.040	-0.026	46.326	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.036	-0.030	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.830	-0.898	40.298	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.049	-0.022	39.276	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.020	0.000	32.765	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	HIS	0	-0.021	-0.022	36.636	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.031	0.017	32.058	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.011	0.000	34.212	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.014	-0.004	33.531	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.005	-0.002	33.335	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.029	0.010	34.367	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.042	0.016	36.847	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.874	0.913	38.175	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.886	0.946	40.166	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.025	0.035	37.313	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.042	-0.023	38.636	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.037	0.023	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.041	0.001	37.514	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.001	-0.008	38.562	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.014	-0.006	34.701	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.031	-0.016	37.871	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.061	0.026	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.003	-0.007	36.029	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.032	-0.014	38.471	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.011	-0.014	41.081	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.034	-0.022	36.430	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.031	-0.022	40.433	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.941	-0.976	40.854	0.013	0.013	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.016	-0.008	37.502	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.022	0.035	37.009	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.023	-0.009	36.497	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.008	-0.013	32.759	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	CYS	0	-0.049	-0.005	35.344	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.024	0.010	38.452	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	MET	0	0.048	0.021	35.974	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.846	0.934	39.540	0.007	0.007	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.019	0.014	41.882	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.068	-0.022	42.520	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.030	-0.049	42.211	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.822	-0.896	43.271	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.061	-0.014	42.969	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.001	-0.010	43.628	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.013	0.021	39.883	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.008	-0.011	44.413	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.840	0.897	43.140	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.000	-0.007	39.386	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.013	-0.004	36.840	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	CYS	0	-0.052	-0.019	32.873	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.046	0.027	30.387	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.019	-0.014	31.964	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.006	0.013	31.262	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.019	-0.023	29.559	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.040	0.026	34.206	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.013	0.016	36.293	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.001	-0.009	36.785	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.002	-0.012	40.748	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.055	-0.013	41.205	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.023	0.003	42.249	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.858	0.899	41.233	0.041	0.041	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.020	0.015	40.813	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.830	0.895	41.130	0.027	0.027	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.869	-0.920	36.474	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.053	-0.021	38.916	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.069	0.025	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	CYS	0	-0.088	-0.032	37.114	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.038	0.014	36.365	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.004	-0.012	33.168	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.039	-0.049	36.731	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.011	-0.018	34.552	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.818	-0.869	38.091	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.056	0.025	39.001	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	MET	0	-0.060	-0.019	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.002	0.001	37.413	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.046	-0.033	40.615	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.024	0.012	41.130	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.016	-0.011	41.387	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.828	-0.903	42.602	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	166	GLN	0	0.017	-0.004	42.142	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.751	-0.848	43.984	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.075	-0.027	46.795	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.002	-0.014	45.092	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.028	0.002	46.247	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.004	-0.011	44.700	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.045	0.015	45.136	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.796	0.891	44.281	0.014	0.014	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.020	-0.002	43.488	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.009	0.004	37.752	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.023	0.000	41.979	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.011	-0.013	40.973	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.011	0.021	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.032	-0.030	36.859	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.018	-0.014	33.511	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.000	0.006	33.520	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.053	0.047	30.548	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.021	0.016	26.746	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.003	0.009	29.137	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.001	0.004	29.065	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.009	-0.020	31.185	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.011	0.017	32.037	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.051	0.008	33.207	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.825	0.919	31.412	0.078	0.078	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.017	-0.001	34.534	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.784	-0.851	36.966	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.027	-0.019	36.326	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	PHE	0	0.001	0.006	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.017	-0.019	30.860	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.008	-0.017	31.740	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.019	-0.020	28.561	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.036	0.019	31.628	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.084	0.031	32.605	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	CYS	0	-0.045	-0.010	33.605	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	GLN	0	-0.036	-0.015	30.044	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.002	0.004	32.050	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.023	0.014	29.127	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.838	-0.894	32.290	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.034	0.024	34.762	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.033	-0.018	36.381	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.877	0.938	39.306	0.036	0.036	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.064	0.028	40.829	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	GLN	0	0.030	0.010	42.349	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.011	0.006	44.514	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.026	0.007	40.887	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.003	0.008	45.384	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.024	-0.025	47.694	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.006	0.031	48.046	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.033	-0.035	50.055	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.876	-0.935	52.185	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.006	0.003	47.476	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.855	-0.913	48.129	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.746	0.877	49.869	0.009	0.009	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.022	-0.017	42.852	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	VAL	0	-0.029	-0.010	45.119	0.001	0.001	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.016	-0.003	38.870	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.945	-0.981	39.229	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.017	0.000	31.432	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	238	THR	0	0.000	-0.011	35.834	0.001	0.001	0.000	0.000	0.000	0.000
223	A	239	LEU	0	-0.009	0.000	29.340	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	240	ASN	0	-0.055	-0.023	32.517	0.000	0.000	0.000	0.000	0.000	0.000
225	A	241	ILE	0	0.004	-0.002	26.636	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	242	GLY	0	-0.005	0.007	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.802	-0.906	23.299	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	244	GLN	0	0.004	0.001	26.560	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.022	-0.020	25.035	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	246	LEU	0	0.003	-0.002	19.692	0.006	0.006	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.839	-0.924	22.060	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	248	ILE	0	-0.076	-0.028	24.014	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	249	CYS	0	-0.007	0.006	22.768	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.016	-0.005	24.826	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	251	VAL	0	0.026	0.023	22.182	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	SER	0	0.004	-0.016	25.600	0.003	0.003	0.000	0.000	0.000	0.000
237	A	253	PHE	0	0.034	0.018	20.774	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	254	ASN	0	-0.034	-0.035	24.005	0.000	0.000	0.000	0.000	0.000	0.000
239	A	255	GLN	0	0.049	0.041	23.647	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	256	SER	0	-0.057	-0.018	27.101	0.009	0.009	0.000	0.000	0.000	0.000
241	A	257	ALA	0	-0.068	-0.039	28.240	0.008	0.008	0.000	0.000	0.000	0.000
242	A	258	SER	0	-0.046	-0.043	27.510	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	259	SER	0	-0.022	-0.012	24.697	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	260	VAL	0	0.032	0.025	26.353	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	261	PHE	0	0.005	0.003	19.909	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	262	VAL	0	0.021	0.005	23.231	0.008	0.008	0.000	0.000	0.000	0.000
247	A	263	LEU	0	0.008	0.017	17.406	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	264	GLY	0	0.039	0.024	21.384	0.014	0.014	0.000	0.000	0.000	0.000
249	A	265	GLU	-1	-0.865	-0.934	20.527	0.010	0.010	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.784	0.879	19.827	0.010	0.010	0.000	0.000	0.000	0.000
251	A	267	ASN	0	-0.079	-0.057	19.683	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	268	PHE	0	0.007	0.026	16.674	0.003	0.003	0.000	0.000	0.000	0.000
253	A	269	PHE	0	0.014	-0.011	19.786	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	270	CYS	0	-0.017	0.021	21.480	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	271	LEU	0	0.041	0.018	23.381	0.004	0.004	0.000	0.000	0.000	0.000
256	A	272	LYS	1	0.921	0.952	27.202	0.066	0.066	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.775	-0.873	29.694	-0.070	-0.070	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.072	-0.061	32.249	0.000	0.000	0.000	0.000	0.000	0.000
259	A	275	GLY	0	0.074	0.037	32.100	0.004	0.004	0.000	0.000	0.000	0.000
260	A	276	GLN	0	-0.025	0.000	31.674	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	277	ILE	0	0.046	0.016	25.665	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.790	0.890	24.371	0.108	0.108	0.000	0.000	0.000	0.000
263	A	279	PHE	0	0.014	-0.006	18.712	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	280	MET	0	-0.006	0.003	21.261	0.006	0.006	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.862	0.934	13.293	0.184	0.184	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.965	0.990	17.622	0.047	0.047	0.000	0.000	0.000	0.000
267	A	283	LEU	0	-0.005	0.000	14.627	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	284	ASP	-1	-0.926	-0.967	12.280	-0.109	-0.109	0.000	0.000	0.000	0.000
269	A	285	TRP	0	-0.024	-0.018	8.607	0.003	0.003	0.000	0.000	0.000	0.000
270	A	286	SER	0	0.013	0.009	13.376	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	287	PRO	0	0.021	0.022	14.607	0.024	0.024	0.000	0.000	0.000	0.000
272	A	288	SER	0	-0.056	-0.053	14.959	0.011	0.011	0.000	0.000	0.000	0.000
273	A	289	CYS	0	-0.001	0.015	15.434	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	290	PHE	0	-0.017	-0.025	15.553	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	291	LEU	0	0.024	0.017	16.672	0.019	0.019	0.000	0.000	0.000	0.000
276	A	292	PRO	0	0.016	0.011	16.839	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	293	TYR	0	0.032	0.005	13.013	0.000	0.000	0.000	0.000	0.000	0.000
278	A	294	CYS	0	-0.031	-0.005	16.216	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	295	SER	0	0.012	-0.003	18.289	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	296	VAL	0	-0.008	-0.002	14.998	0.005	0.005	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.031	-0.024	18.250	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	298	GLU	-1	-0.790	-0.884	20.509	-0.131	-0.131	0.000	0.000	0.000	0.000
283	A	299	GLY	0	-0.033	-0.011	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	300	THR	0	-0.090	-0.017	18.024	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	301	ILE	0	-0.024	-0.013	18.344	0.006	0.006	0.000	0.000	0.000	0.000
286	A	302	ASN	0	-0.021	-0.016	13.306	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	303	THR	0	-0.018	-0.020	13.938	0.041	0.041	0.000	0.000	0.000	0.000
288	A	304	LEU	0	-0.026	-0.005	11.150	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	305	ILE	0	0.008	-0.003	11.755	0.053	0.053	0.000	0.000	0.000	0.000
290	A	306	GLY	0	0.032	0.024	10.890	-0.068	-0.068	0.000	0.000	0.000	0.000
291	A	307	ASN	0	-0.029	-0.021	9.666	0.008	0.008	0.000	0.000	0.000	0.000
292	A	308	HIS	0	0.085	0.035	12.275	0.075	0.075	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.027	-0.017	8.814	0.013	0.013	0.000	0.000	0.000	0.000
294	A	310	ASN	0	0.018	0.001	8.893	0.148	0.148	0.000	0.000	0.000	0.000
295	A	311	MET	0	-0.035	0.015	2.258	0.185	0.390	1.094	-0.379	-0.920	0.000
296	A	312	LEU	0	0.013	0.014	6.169	-0.048	-0.048	0.000	0.000	0.000	0.000
297	A	313	HIS	0	-0.014	-0.015	6.180	-0.341	-0.341	0.000	0.000	0.000	0.000
298	A	314	ILE	0	0.027	0.015	7.608	0.130	0.130	0.000	0.000	0.000	0.000
299	A	315	TYR	0	-0.010	-0.009	8.743	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	316	GLN	0	0.039	0.015	11.461	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	317	ASP	-1	-0.790	-0.916	13.696	-0.210	-0.210	0.000	0.000	0.000	0.000
302	A	318	VAL	0	-0.024	-0.009	15.256	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	319	THR	0	-0.054	-0.022	10.910	0.002	0.002	0.000	0.000	0.000	0.000
304	A	320	LEU	0	-0.029	-0.009	5.705	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	321	LYS	1	0.885	0.944	7.372	0.437	0.437	0.000	0.000	0.000	0.000
306	A	322	TRP	0	0.008	-0.002	3.883	-0.487	-0.263	0.000	-0.033	-0.192	0.000
307	A	323	ALA	0	0.021	0.005	2.578	-0.570	0.473	0.479	-0.403	-1.119	0.000
308	A	324	THR	0	0.002	0.011	2.560	-5.436	-2.815	1.197	-2.000	-1.817	-0.025
309	A	325	GLN	0	0.029	0.028	3.656	1.354	1.825	0.005	-0.106	-0.371	0.000
310	A	326	LEU	0	-0.001	-0.006	4.934	-0.257	-0.273	-0.001	-0.005	0.022	0.000
311	A	327	PRO	0	-0.054	-0.027	8.625	0.196	0.196	0.000	0.000	0.000	0.000
312	A	328	HIS	0	0.042	0.013	11.486	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	329	ILE	0	0.004	0.007	12.394	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	330	PRO	0	-0.048	0.000	12.068	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	331	VAL	0	0.082	0.034	15.003	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	332	ALA	0	-0.004	-0.005	17.822	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	333	VAL	0	-0.007	-0.008	13.800	0.006	0.006	0.000	0.000	0.000	0.000
318	A	334	ARG	1	0.903	0.953	16.874	0.064	0.064	0.000	0.000	0.000	0.000
319	A	335	VAL	0	-0.009	-0.009	16.147	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	336	GLY	0	0.029	0.020	18.885	0.012	0.012	0.000	0.000	0.000	0.000
321	A	337	CYS	0	-0.160	-0.083	20.998	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	338	LEU	0	0.063	0.038	20.467	0.016	0.016	0.000	0.000	0.000	0.000
323	A	339	HIS	0	0.055	0.021	22.357	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	340	ASP	-1	-0.923	-0.960	24.575	-0.080	-0.080	0.000	0.000	0.000	0.000
325	A	341	LEU	0	-0.064	-0.019	19.889	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	342	LYS	1	0.974	0.963	21.255	0.135	0.135	0.000	0.000	0.000	0.000
327	A	343	GLY	0	-0.019	-0.013	17.405	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	344	VAL	0	-0.026	0.003	16.151	-0.042	-0.042	0.000	0.000	0.000	0.000
329	A	345	ILE	0	-0.015	-0.013	11.364	0.002	0.002	0.000	0.000	0.000	0.000
330	A	346	VAL	0	0.049	0.016	15.395	0.025	0.025	0.000	0.000	0.000	0.000
331	A	347	THR	0	-0.064	-0.039	12.451	0.003	0.003	0.000	0.000	0.000	0.000
332	A	348	LEU	0	0.062	0.033	15.856	0.014	0.014	0.000	0.000	0.000	0.000
333	A	349	SER	0	-0.014	-0.015	16.591	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	350	ASP	-1	-0.863	-0.941	18.117	0.125	0.125	0.000	0.000	0.000	0.000
335	A	351	ASP	-1	-0.773	-0.846	19.849	0.172	0.172	0.000	0.000	0.000	0.000
336	A	352	GLY	0	0.021	0.006	21.483	0.000	0.000	0.000	0.000	0.000	0.000
337	A	353	HIS	1	0.741	0.865	17.426	-0.191	-0.191	0.000	0.000	0.000	0.000
338	A	354	LEU	0	0.028	0.025	18.273	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	355	GLN	0	-0.054	-0.045	12.778	0.032	0.032	0.000	0.000	0.000	0.000
340	A	356	CYS	0	-0.023	0.013	16.249	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	357	SER	0	-0.005	-0.021	11.882	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	358	TYR	0	0.005	0.009	13.362	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	359	LEU	0	0.019	0.003	10.946	-0.072	-0.072	0.000	0.000	0.000	0.000
344	A	360	GLY	0	-0.036	-0.017	7.958	-0.022	-0.022	0.000	0.000	0.000	0.000
345	A	361	THR	0	-0.001	-0.001	8.837	0.116	0.116	0.000	0.000	0.000	0.000
346	A	362	ASP	-1	-0.811	-0.890	9.794	-0.535	-0.535	0.000	0.000	0.000	0.000
347	A	363	PRO	0	-0.006	-0.004	8.454	0.021	0.021	0.000	0.000	0.000	0.000
348	A	364	SER	0	-0.101	-0.064	10.545	0.055	0.055	0.000	0.000	0.000	0.000
349	A	365	LEU	0	-0.026	-0.017	13.630	0.051	0.051	0.000	0.000	0.000	0.000
350	A	366	PHE	0	-0.048	-0.032	10.876	0.055	0.055	0.000	0.000	0.000	0.000
351	A	367	GLN	0	0.015	0.012	7.537	-0.099	-0.099	0.000	0.000	0.000	0.000
352	A	368	ALA	0	-0.020	0.006	10.264	0.074	0.074	0.000	0.000	0.000	0.000
353	A	369	PRO	0	-0.002	0.000	11.985	-0.009	-0.009	0.000	0.000	0.000	0.000

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