FMO DATABASE

FMODB ID: N9Z3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5646710.44391
FMO2-HF: Nuclear repulsion	5505972.814281
FMO2-HF: Total energy	-140737.629629
FMO2-MP2: Total energy	-141136.661481

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.
-11.325	-4.516	3.353	-4.251	-5.908	-0.024

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 : -0.026 / q_NPA : -0.011

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	0.921	0.944	3.523	-6.081	-3.892	0.009	-1.067	-1.130	0.005
4	A	6	ALA	0	0.077	0.022	6.019	-0.618	-0.618	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.896	0.959	6.806	0.780	0.780	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.897	-0.959	11.490	0.078	0.078	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.019	-0.012	13.671	0.010	0.010	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.003	-0.011	17.133	0.006	0.006	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.067	-0.026	17.059	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.039	0.032	19.102	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.026	-0.026	20.845	0.016	0.016	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.060	-0.018	23.011	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.052	0.032	25.566	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.990	-0.999	27.456	0.097	0.097	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.885	0.935	25.863	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.701	-0.819	27.089	0.044	0.044	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.928	-0.977	25.390	0.082	0.082	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.058	-0.040	22.998	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.796	-0.902	23.036	0.044	0.044	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.071	-0.047	22.161	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.011	-0.007	23.191	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	CYS	0	-0.025	0.000	24.631	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.019	0.001	19.762	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.028	-0.012	23.907	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.024	-0.014	20.536	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.032	0.023	24.882	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.045	0.045	28.201	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.010	-0.006	30.949	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.803	-0.898	32.881	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.090	-0.041	34.818	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.009	-0.007	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.029	-0.002	34.871	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.022	-0.016	32.047	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.016	-0.007	31.140	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.010	0.021	26.564	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.846	-0.921	24.826	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.799	0.889	26.949	0.047	0.047	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.002	-0.008	21.634	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.016	-0.007	25.265	0.007	0.007	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.013	-0.007	23.659	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.013	0.014	26.725	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.012	-0.006	27.641	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.038	0.014	27.492	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	MET	0	-0.023	0.008	30.061	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.026	0.000	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.008	0.006	31.390	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.038	-0.011	30.851	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.785	0.843	28.126	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.004	-0.001	28.983	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	PHE	0	0.015	-0.002	25.464	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.004	-0.012	26.895	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.043	-0.008	22.492	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.006	-0.005	24.717	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.022	0.001	21.624	0.011	0.011	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.009	0.000	22.718	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.945	0.976	24.656	0.020	0.020	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.021	-0.011	27.923	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.015	-0.015	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.913	-0.961	33.450	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.041	-0.011	35.027	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.025	-0.016	35.222	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.017	-0.008	30.485	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.002	0.004	33.153	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.888	-0.945	31.190	0.020	0.020	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.784	-0.896	26.392	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.029	-0.011	28.482	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.013	-0.008	30.143	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.002	-0.013	32.184	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.853	-0.914	31.907	0.033	0.033	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.036	-0.015	33.975	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.799	-0.894	35.356	0.027	0.027	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.058	-0.038	35.050	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.792	0.893	38.118	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.890	-0.967	37.563	0.015	0.015	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.019	0.014	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.046	-0.011	30.601	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.026	-0.017	30.777	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.042	-0.039	28.690	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.030	-0.006	27.885	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.819	-0.901	28.706	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.001	-0.008	30.590	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.020	0.011	32.251	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.813	0.891	34.970	0.049	0.049	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.028	0.012	34.269	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.007	0.019	40.070	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.020	-0.006	43.361	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.036	-0.026	46.326	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.028	-0.023	43.012	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.839	-0.902	40.259	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.058	-0.025	39.203	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.025	-0.007	32.733	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	HIS	0	-0.020	-0.017	36.631	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.023	0.012	32.000	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.013	-0.003	34.202	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.010	-0.004	33.601	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.005	-0.004	33.405	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	HIS	0	0.028	0.003	34.367	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.055	0.019	36.846	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.896	0.935	38.173	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.957	0.996	40.161	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.033	0.037	37.484	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.026	-0.009	38.638	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.033	0.024	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.037	0.004	37.481	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.010	-0.004	38.565	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.000	-0.003	34.721	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.025	-0.014	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.055	0.025	37.208	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.005	-0.008	36.431	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.027	-0.008	38.482	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.018	-0.024	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.039	-0.016	36.387	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.023	-0.021	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.952	-0.974	40.876	0.013	0.013	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.005	-0.006	37.362	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.013	0.027	36.794	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.005	-0.006	36.524	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.010	-0.009	32.866	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	CYS	0	-0.038	0.003	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.033	-0.020	38.461	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	MET	0	0.057	0.027	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.876	0.944	39.542	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.026	0.019	42.056	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.078	-0.029	42.433	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.024	-0.045	42.105	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.920	-0.964	43.272	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.067	-0.020	43.044	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.001	-0.008	43.627	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.007	0.016	39.820	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.016	-0.022	44.409	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.864	0.931	43.044	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.003	-0.004	39.401	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.009	-0.002	36.803	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	CYS	0	-0.044	-0.014	32.661	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	ASN	0	0.043	0.024	30.020	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.031	-0.020	31.971	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.007	0.017	31.446	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.004	-0.012	30.567	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.037	0.027	34.162	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.012	0.015	36.205	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.002	-0.009	36.763	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.008	-0.004	40.650	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.048	-0.011	41.122	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.014	0.005	42.165	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.866	0.902	41.167	0.040	0.040	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.015	0.010	40.773	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.945	0.978	41.067	0.028	0.028	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.858	-0.915	36.273	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.057	-0.021	38.903	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	ILE	0	0.079	0.033	36.768	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	CYS	0	-0.083	-0.030	37.109	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.029	0.010	36.359	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.001	-0.006	33.378	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.039	-0.040	36.724	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.002	-0.015	34.493	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.866	-0.913	38.065	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.060	0.030	38.991	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	MET	0	-0.068	-0.028	40.017	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.005	-0.002	37.500	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.038	-0.030	40.614	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.013	0.009	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.019	-0.007	41.384	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.949	-0.986	42.598	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	166	GLN	0	0.012	-0.004	42.086	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.772	-0.877	43.982	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.070	-0.026	46.794	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.009	-0.016	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.001	0.019	46.176	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.024	-0.025	44.741	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.045	0.016	45.129	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.793	0.886	44.275	0.014	0.014	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.006	0.001	43.479	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.009	0.004	37.705	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.023	0.000	41.967	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.009	-0.009	40.960	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.012	0.020	36.741	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.044	-0.033	36.586	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.011	-0.014	33.388	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	PRO	0	-0.003	0.008	33.521	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.051	0.046	30.538	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.020	0.014	26.751	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.011	0.004	29.128	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.003	0.007	29.030	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.017	-0.035	31.176	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.009	0.018	31.928	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.052	0.005	33.112	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.825	0.920	31.161	0.077	0.077	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.011	-0.004	34.445	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.796	-0.847	36.855	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.021	-0.018	36.110	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.010	0.003	35.326	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.004	-0.013	30.565	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.015	-0.009	31.728	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.016	-0.022	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.073	0.052	31.615	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.099	0.036	32.591	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	CYS	0	-0.065	-0.018	33.618	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	GLN	0	-0.032	-0.018	30.249	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.021	0.010	31.954	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.009	0.008	28.938	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.898	-0.927	32.120	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.032	0.022	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.018	-0.027	36.231	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.905	0.955	39.170	0.035	0.035	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.063	0.025	40.768	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	GLN	0	0.030	0.003	42.225	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.011	0.012	44.338	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.032	0.005	40.862	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.009	0.008	45.247	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.021	-0.024	47.567	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.006	0.031	48.038	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.021	-0.035	50.045	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.884	-0.938	52.170	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.014	-0.006	47.437	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.855	-0.915	48.119	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.753	0.886	49.861	0.009	0.009	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.012	-0.015	42.864	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	VAL	0	-0.032	-0.007	44.843	0.001	0.001	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.021	-0.003	38.776	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.956	-0.985	39.111	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.021	-0.001	31.458	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	238	THR	0	0.008	-0.017	35.687	0.001	0.001	0.000	0.000	0.000	0.000
223	A	239	LEU	0	-0.009	-0.003	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	240	ASN	0	-0.023	0.006	32.340	0.000	0.000	0.000	0.000	0.000	0.000
225	A	241	ILE	0	-0.008	-0.004	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	242	GLY	0	-0.012	0.000	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	243	GLU	-1	-0.809	-0.887	23.280	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	244	GLN	0	0.031	0.008	26.571	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.016	-0.019	25.021	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	246	LEU	0	0.007	0.002	19.714	0.005	0.005	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.839	-0.924	22.047	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	248	ILE	0	-0.086	-0.040	24.004	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	249	CYS	0	-0.009	0.014	22.661	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.011	-0.007	24.703	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	251	VAL	0	0.023	0.022	22.199	0.000	0.000	0.000	0.000	0.000	0.000
236	A	252	SER	0	0.010	-0.019	25.510	0.003	0.003	0.000	0.000	0.000	0.000
237	A	253	PHE	0	0.037	0.031	20.966	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	254	ASN	0	-0.036	-0.045	23.993	0.001	0.001	0.000	0.000	0.000	0.000
239	A	255	GLN	0	0.057	0.048	23.416	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	256	SER	0	-0.048	-0.007	26.949	0.010	0.010	0.000	0.000	0.000	0.000
241	A	257	ALA	0	-0.091	-0.059	28.214	0.008	0.008	0.000	0.000	0.000	0.000
242	A	258	SER	0	-0.014	-0.005	27.428	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.002	-0.004	24.599	0.000	0.000	0.000	0.000	0.000	0.000
244	A	260	VAL	0	0.020	0.031	26.239	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	261	PHE	0	-0.016	-0.011	19.705	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	262	VAL	0	0.027	0.008	23.066	0.008	0.008	0.000	0.000	0.000	0.000
247	A	263	LEU	0	0.003	0.013	17.445	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	264	GLY	0	0.033	0.019	21.370	0.013	0.013	0.000	0.000	0.000	0.000
249	A	265	GLU	-1	-0.936	-0.974	20.512	0.014	0.014	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.846	0.913	19.841	0.009	0.009	0.000	0.000	0.000	0.000
251	A	267	ASN	0	-0.105	-0.083	19.633	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	268	PHE	0	0.019	0.031	16.325	0.003	0.003	0.000	0.000	0.000	0.000
253	A	269	PHE	0	0.015	-0.006	19.609	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	270	CYS	0	0.004	0.031	21.419	0.000	0.000	0.000	0.000	0.000	0.000
255	A	271	LEU	0	0.026	0.015	23.239	0.003	0.003	0.000	0.000	0.000	0.000
256	A	272	LYS	1	0.914	0.941	27.061	0.068	0.068	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.797	-0.915	29.567	-0.069	-0.069	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.082	-0.056	32.127	0.001	0.001	0.000	0.000	0.000	0.000
259	A	275	GLY	0	0.081	0.041	31.953	0.004	0.004	0.000	0.000	0.000	0.000
260	A	276	GLN	0	-0.024	-0.003	31.527	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	277	ILE	0	0.034	0.013	25.576	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.813	0.893	24.600	0.106	0.106	0.000	0.000	0.000	0.000
263	A	279	PHE	0	0.002	-0.006	18.620	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	280	MET	0	-0.002	0.003	21.139	0.005	0.005	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.931	0.974	12.710	0.201	0.201	0.000	0.000	0.000	0.000
266	A	282	LYS	1	1.000	1.008	17.744	0.039	0.039	0.000	0.000	0.000	0.000
267	A	283	LEU	0	-0.032	-0.021	14.292	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	284	ASP	-1	-0.956	-0.974	12.202	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	285	TRP	0	-0.067	-0.048	8.093	0.008	0.008	0.000	0.000	0.000	0.000
270	A	286	SER	0	0.015	0.008	13.387	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	287	PRO	0	0.025	0.026	14.597	0.023	0.023	0.000	0.000	0.000	0.000
272	A	288	SER	0	-0.043	-0.036	14.826	0.011	0.011	0.000	0.000	0.000	0.000
273	A	289	CYS	0	-0.003	0.015	15.283	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	290	PHE	0	-0.019	-0.032	15.543	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	291	LEU	0	0.046	0.028	16.670	0.018	0.018	0.000	0.000	0.000	0.000
276	A	292	PRO	0	0.015	0.012	16.743	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	293	TYR	0	0.030	0.004	11.998	0.011	0.011	0.000	0.000	0.000	0.000
278	A	294	CYS	0	-0.031	-0.012	16.046	0.001	0.001	0.000	0.000	0.000	0.000
279	A	295	SER	0	0.018	0.012	18.239	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.006	0.005	15.106	0.005	0.005	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.075	-0.037	18.253	0.001	0.001	0.000	0.000	0.000	0.000
282	A	298	GLU	-1	-0.756	-0.873	20.504	-0.129	-0.129	0.000	0.000	0.000	0.000
283	A	299	GLY	0	-0.035	-0.017	22.925	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	300	THR	0	-0.080	-0.004	17.972	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	301	ILE	0	-0.014	-0.015	18.232	0.006	0.006	0.000	0.000	0.000	0.000
286	A	302	ASN	0	-0.027	-0.021	13.044	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	303	THR	0	-0.016	-0.018	13.855	0.039	0.039	0.000	0.000	0.000	0.000
288	A	304	LEU	0	-0.033	-0.013	11.047	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	305	ILE	0	0.006	-0.001	11.763	0.051	0.051	0.000	0.000	0.000	0.000
290	A	306	GLY	0	0.026	0.020	10.879	-0.066	-0.066	0.000	0.000	0.000	0.000
291	A	307	ASN	0	-0.019	-0.009	9.613	0.010	0.010	0.000	0.000	0.000	0.000
292	A	308	HIS	0	0.072	0.030	12.269	0.073	0.073	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.014	-0.009	8.839	0.013	0.013	0.000	0.000	0.000	0.000
294	A	310	ASN	0	0.008	-0.004	8.892	0.145	0.145	0.000	0.000	0.000	0.000
295	A	311	MET	0	-0.039	0.009	2.279	0.033	0.280	1.099	-0.425	-0.922	0.000
296	A	312	LEU	0	0.020	0.016	6.179	-0.042	-0.042	0.000	0.000	0.000	0.000
297	A	313	HIS	0	-0.018	-0.020	6.156	-0.342	-0.342	0.000	0.000	0.000	0.000
298	A	314	ILE	0	0.027	0.018	7.488	0.132	0.132	0.000	0.000	0.000	0.000
299	A	315	TYR	0	-0.008	-0.005	8.633	-0.082	-0.082	0.000	0.000	0.000	0.000
300	A	316	GLN	0	0.035	0.011	11.342	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	317	ASP	-1	-0.822	-0.928	13.614	-0.199	-0.199	0.000	0.000	0.000	0.000
302	A	318	VAL	0	-0.019	-0.009	15.090	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	319	THR	0	-0.064	-0.037	10.766	0.002	0.002	0.000	0.000	0.000	0.000
304	A	320	LEU	0	-0.024	-0.005	5.293	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	321	LYS	1	0.895	0.944	7.313	0.453	0.453	0.000	0.000	0.000	0.000
306	A	322	TRP	0	0.007	0.004	3.866	-0.452	-0.216	0.001	-0.034	-0.201	0.000
307	A	323	ALA	0	0.032	0.008	2.622	-0.663	0.473	0.502	-0.443	-1.195	0.000
308	A	324	THR	0	-0.004	0.007	2.456	-5.647	-3.098	1.738	-2.180	-2.107	-0.029
309	A	325	GLN	0	0.032	0.032	3.688	1.445	1.909	0.005	-0.098	-0.370	0.000
310	A	326	LEU	0	-0.007	-0.011	4.941	-0.260	-0.272	-0.001	-0.004	0.017	0.000
311	A	327	PRO	0	-0.049	-0.023	8.633	0.188	0.188	0.000	0.000	0.000	0.000
312	A	328	HIS	0	0.041	0.011	11.497	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	329	ILE	0	0.004	0.008	12.397	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	330	PRO	0	-0.056	-0.004	12.037	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	331	VAL	0	0.081	0.023	15.002	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	332	ALA	0	-0.009	-0.006	17.814	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	333	VAL	0	-0.009	-0.006	13.927	0.006	0.006	0.000	0.000	0.000	0.000
318	A	334	ARG	1	0.906	0.957	16.873	0.062	0.062	0.000	0.000	0.000	0.000
319	A	335	VAL	0	-0.005	-0.006	16.128	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	336	GLY	0	0.029	0.018	18.795	0.012	0.012	0.000	0.000	0.000	0.000
321	A	337	CYS	0	-0.139	-0.059	20.878	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	338	LEU	0	0.049	0.028	20.431	0.016	0.016	0.000	0.000	0.000	0.000
323	A	339	HIS	0	0.041	0.023	21.992	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	340	ASP	-1	-0.918	-0.964	24.565	-0.080	-0.080	0.000	0.000	0.000	0.000
325	A	341	LEU	0	-0.071	-0.028	20.019	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	342	LYS	1	0.966	0.958	21.255	0.140	0.140	0.000	0.000	0.000	0.000
327	A	343	GLY	0	-0.015	-0.011	17.442	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	344	VAL	0	-0.012	0.008	16.137	-0.041	-0.041	0.000	0.000	0.000	0.000
329	A	345	ILE	0	-0.018	-0.009	11.477	0.004	0.004	0.000	0.000	0.000	0.000
330	A	346	VAL	0	0.047	0.013	15.400	0.024	0.024	0.000	0.000	0.000	0.000
331	A	347	THR	0	-0.067	-0.038	12.436	0.003	0.003	0.000	0.000	0.000	0.000
332	A	348	LEU	0	0.070	0.030	15.860	0.014	0.014	0.000	0.000	0.000	0.000
333	A	349	SER	0	-0.027	-0.019	16.609	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	350	ASP	-1	-0.869	-0.943	18.120	0.117	0.117	0.000	0.000	0.000	0.000
335	A	351	ASP	-1	-0.769	-0.857	19.957	0.168	0.168	0.000	0.000	0.000	0.000
336	A	352	GLY	0	0.002	-0.005	21.516	0.000	0.000	0.000	0.000	0.000	0.000
337	A	353	HIS	1	0.770	0.891	17.407	-0.190	-0.190	0.000	0.000	0.000	0.000
338	A	354	LEU	0	0.034	0.029	18.280	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	355	GLN	0	-0.017	-0.018	12.473	0.024	0.024	0.000	0.000	0.000	0.000
340	A	356	CYS	0	-0.031	0.003	16.259	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	357	SER	0	0.000	-0.011	11.889	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	358	TYR	0	0.000	0.003	13.372	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	359	LEU	0	0.016	0.006	10.884	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	360	GLY	0	-0.030	-0.018	8.067	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	361	THR	0	0.000	-0.002	8.816	0.119	0.119	0.000	0.000	0.000	0.000
346	A	362	ASP	-1	-0.813	-0.901	9.730	-0.537	-0.537	0.000	0.000	0.000	0.000
347	A	363	PRO	0	-0.007	-0.001	8.715	0.025	0.025	0.000	0.000	0.000	0.000
348	A	364	SER	0	-0.098	-0.059	10.776	0.055	0.055	0.000	0.000	0.000	0.000
349	A	365	LEU	0	-0.037	-0.019	13.792	0.051	0.051	0.000	0.000	0.000	0.000
350	A	366	PHE	0	-0.044	-0.032	11.011	0.053	0.053	0.000	0.000	0.000	0.000
351	A	367	GLN	0	0.011	0.013	7.797	-0.093	-0.093	0.000	0.000	0.000	0.000
352	A	368	ALA	0	-0.017	0.007	10.473	0.072	0.072	0.000	0.000	0.000	0.000
353	A	369	PRO	0	-0.003	-0.001	12.168	-0.008	-0.008	0.000	0.000	0.000	0.000

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