FMO DATABASE

FMODB ID: NN54Q

Calculation Name: 4Y7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q58584

Base Structure: X-ray

Registration Date: 2023-09-24

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2572427.219431
FMO2-HF: Nuclear repulsion	2474877.740468
FMO2-HF: Total energy	-97549.478963
FMO2-MP2: Total energy	-97833.008611

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.
-18.656	-11.959	4.371	-5.522	-5.546	-0.049

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 : 0.008 / q_NPA : 0.004

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	SER	0	0.015	-0.017	2.876	-1.836	1.593	0.068	-1.727	-1.770	0.002
4	A	6	GLU	-1	-0.766	-0.863	2.159	-19.105	-15.837	4.303	-3.795	-3.776	-0.051
5	A	7	PHE	0	0.024	0.018	5.584	1.330	1.330	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.953	0.975	7.321	1.406	1.406	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.931	-0.973	8.464	-1.358	-1.358	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.005	0.009	9.477	0.314	0.314	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.048	-0.037	11.241	0.263	0.263	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.048	-0.021	13.133	0.171	0.171	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.905	-0.940	14.206	-0.660	-0.660	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.083	-0.057	14.293	0.123	0.123	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.914	0.969	17.318	0.441	0.441	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.027	0.016	15.939	0.049	0.049	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.005	-0.003	14.196	0.052	0.052	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.008	-0.001	17.885	0.038	0.038	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.021	0.017	20.702	0.034	0.034	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.030	0.004	18.548	0.033	0.033	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.020	-0.009	20.324	0.032	0.032	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.032	0.023	22.607	0.027	0.027	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.023	0.004	22.184	0.019	0.019	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.008	0.017	19.816	0.023	0.023	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.009	0.012	23.879	0.021	0.021	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.040	0.045	27.128	0.014	0.014	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.012	-0.018	23.676	0.013	0.013	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.008	-0.012	26.341	0.012	0.012	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.049	-0.036	28.213	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.007	-0.017	30.996	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.002	-0.001	30.332	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.049	-0.013	32.032	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.002	-0.010	33.717	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.907	0.958	35.396	0.040	0.040	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.041	-0.001	34.645	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.017	-0.005	36.755	0.004	0.004	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.043	0.008	39.423	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.806	-0.910	38.992	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.060	-0.038	37.515	0.005	0.005	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.041	-0.019	41.218	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.040	-0.007	43.612	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	MET	0	0.038	0.022	44.975	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.003	0.013	45.448	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.054	-0.014	48.368	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.029	-0.013	48.221	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.088	-0.060	50.397	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.018	0.030	52.311	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.006	-0.014	54.036	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.060	-0.002	51.138	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.042	0.003	53.604	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.011	-0.011	50.967	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.028	0.027	47.991	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.028	0.013	47.331	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	TRP	0	0.052	0.003	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.918	-0.948	41.896	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.061	-0.040	45.904	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.050	-0.014	48.179	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.035	-0.035	50.790	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.009	-0.001	53.325	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.922	-0.959	56.044	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.049	-0.029	58.095	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.013	0.009	60.251	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.014	-0.012	59.226	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.049	-0.021	55.316	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.059	0.035	52.734	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.008	-0.001	51.640	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.058	0.034	47.978	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	TRP	0	-0.011	-0.022	48.587	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.011	0.021	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.092	0.044	44.166	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.013	-0.007	44.576	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.033	-0.015	46.011	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.066	0.014	44.567	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.836	-0.911	39.451	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.073	-0.021	42.913	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.006	-0.017	44.950	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ASN	0	0.006	-0.009	37.740	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.006	-0.020	40.685	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.015	-0.004	41.936	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.009	-0.008	40.884	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.003	0.011	35.824	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.008	0.008	39.568	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.002	-0.008	41.826	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.012	0.024	38.290	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.030	0.009	36.519	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.027	-0.021	39.102	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.049	-0.039	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.051	-0.013	35.348	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.022	0.008	38.830	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.896	0.952	40.060	0.057	0.057	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.971	0.962	40.537	0.062	0.062	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.066	0.061	36.062	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.025	-0.012	39.245	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.048	-0.051	42.363	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.964	-0.964	36.739	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.913	-0.955	37.901	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.840	0.922	41.736	0.077	0.077	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.013	0.008	43.712	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.875	-0.934	45.577	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	100	LYN	0	0.039	0.039	41.703	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.045	-0.021	46.104	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.849	0.932	46.868	0.070	0.070	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.843	0.921	39.783	0.096	0.096	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.019	0.030	45.660	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.031	0.010	44.588	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.044	-0.024	45.461	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.032	0.001	43.295	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.744	-0.817	46.072	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.012	-0.024	46.489	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.007	0.009	46.223	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	PHE	0	-0.026	-0.005	48.738	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.018	-0.006	50.655	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.835	0.899	53.136	0.049	0.049	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.017	0.021	56.521	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.807	-0.885	53.439	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.050	-0.022	54.370	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.034	0.018	50.918	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.053	-0.041	52.895	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.001	0.004	55.228	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.030	0.023	54.035	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.031	0.001	49.956	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.874	0.940	53.886	0.040	0.040	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.811	0.878	57.195	0.041	0.041	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.013	0.011	52.074	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.794	0.885	51.615	0.052	0.052	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.917	-0.956	55.867	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.014	0.004	58.347	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.033	-0.013	55.145	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.073	0.037	55.085	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.029	-0.014	53.107	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.003	0.027	50.528	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.866	0.918	44.023	0.072	0.072	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.016	-0.003	47.428	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.016	0.018	40.371	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.851	0.902	44.105	0.062	0.062	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.937	0.969	36.693	0.107	0.107	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.034	-0.034	42.766	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.043	-0.010	40.677	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.027	0.012	41.957	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.063	0.023	44.392	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.071	0.013	45.323	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.794	0.878	43.468	0.079	0.079	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.851	-0.935	41.308	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.030	0.009	41.704	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.040	0.032	41.688	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.034	0.014	35.998	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.015	-0.005	38.237	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.015	-0.020	39.926	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.814	0.873	35.338	0.141	0.141	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.801	0.886	31.527	0.152	0.152	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.030	0.005	36.930	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.027	-0.009	39.462	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.824	-0.886	35.039	-0.144	-0.144	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.813	-0.893	32.038	-0.161	-0.161	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.942	-0.958	34.738	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.012	-0.007	37.732	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	CYS	0	-0.074	-0.014	39.491	0.007	0.007	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.793	-0.911	42.717	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.022	-0.007	45.366	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.014	-0.011	43.436	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.045	0.016	46.909	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.015	0.000	47.403	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.033	-0.023	48.863	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.024	-0.009	50.325	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.024	0.004	52.049	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.005	0.011	53.491	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.081	0.019	54.434	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.878	0.927	56.453	0.042	0.042	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.006	0.011	56.808	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.841	-0.920	57.548	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.860	0.906	53.452	0.049	0.049	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.824	-0.904	52.910	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.799	0.889	53.328	0.046	0.046	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.006	0.011	50.604	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.038	-0.019	49.075	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.023	0.011	49.291	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.023	0.023	51.048	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.830	-0.907	45.174	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.014	-0.001	46.447	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.038	-0.043	46.956	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.001	-0.019	46.646	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.013	0.004	43.964	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.013	-0.012	43.757	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.025	0.005	45.709	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.019	0.005	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.020	0.007	41.245	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.047	0.036	42.091	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.018	-0.011	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	MET	0	-0.072	-0.022	36.240	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.046	-0.046	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.062	-0.016	41.049	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.849	0.922	40.444	0.106	0.106	0.000	0.000	0.000	0.000
191	A	193	HIS	0	0.009	0.008	45.542	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.014	-0.024	43.664	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.048	-0.029	47.993	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.814	-0.880	51.061	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.027	-0.012	52.069	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.016	0.000	49.226	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.010	-0.007	55.163	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	HIS	0	-0.007	-0.018	57.449	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.772	-0.868	57.831	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.803	-0.894	60.706	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.792	-0.860	60.586	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.056	-0.022	64.357	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.829	0.908	66.014	0.036	0.036	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.797	-0.901	67.701	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.874	-0.939	63.674	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.908	0.967	65.233	0.028	0.028	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.884	-0.944	67.177	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.023	0.001	60.384	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.805	-0.915	61.626	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.003	-0.003	62.898	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.006	-0.021	62.575	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.016	0.000	58.791	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.822	0.901	59.725	0.038	0.038	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.789	0.889	61.073	0.039	0.039	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.844	0.891	59.299	0.046	0.046	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.001	-0.001	56.733	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.905	-0.936	57.606	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.724	-0.856	59.782	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	221	HIS	0	-0.025	-0.023	55.829	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.008	-0.003	55.447	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.822	-0.895	56.510	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.009	-0.006	57.109	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.005	0.002	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.001	0.005	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.040	-0.052	56.290	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.020	-0.028	53.562	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.040	-0.001	49.628	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.036	-0.017	52.525	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.907	0.959	56.122	0.043	0.043	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.087	0.040	56.171	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.808	-0.889	58.696	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.039	-0.024	61.882	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.054	0.019	58.289	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	THR	0	0.024	0.014	61.773	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.789	0.877	63.733	0.040	0.040	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.041	-0.002	65.170	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.001	0.001	64.575	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.026	-0.011	65.900	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.890	0.936	67.872	0.038	0.038	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.035	-0.015	68.578	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.032	0.036	65.318	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.915	0.962	65.468	0.039	0.039	0.000	0.000	0.000	0.000
243	A	245	GLN	0	0.008	-0.006	61.133	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.031	0.011	64.764	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.085	-0.039	67.602	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.871	-0.932	70.992	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.880	-0.955	69.145	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.043	-0.034	71.393	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.020	0.016	72.226	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.034	-0.005	74.130	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:3:LEU)