FMO DATABASE

FMODB ID: 893LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2573192.353156
FMO2-HF: Nuclear repulsion	2475645.070117
FMO2-HF: Total energy	-97547.283038
FMO2-MP2: Total energy	-97831.101133

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.
-16.764	-9.956	2.207	-4.52	-4.494	-0.039

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 : 0.011 / q_NPA : 0.010

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	0.040	0.005	3.054	-2.742	0.357	0.027	-1.560	-1.565	0.002
4	A	6	GLU	-1	-0.808	-0.897	2.259	-16.404	-12.695	2.180	-2.960	-2.929	-0.041
5	A	7	PHE	0	0.023	0.017	5.513	1.349	1.349	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.950	0.974	7.383	1.354	1.354	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.935	-0.978	8.186	-1.205	-1.205	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.011	0.013	9.396	0.315	0.315	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.044	-0.039	11.168	0.262	0.262	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.054	-0.022	13.124	0.165	0.165	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.957	-0.978	14.129	-0.623	-0.623	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.030	-0.019	14.244	0.124	0.124	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.917	0.971	17.238	0.411	0.411	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.029	0.021	15.870	0.045	0.045	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.002	-0.009	14.364	0.050	0.050	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.007	0.004	17.885	0.036	0.036	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.024	0.019	20.384	0.032	0.032	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.032	-0.003	18.568	0.032	0.032	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.018	-0.005	20.201	0.030	0.030	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.048	-0.002	22.573	0.027	0.027	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.018	0.009	22.071	0.018	0.018	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.016	0.013	19.897	0.022	0.022	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.012	0.042	23.842	0.020	0.020	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.045	0.081	27.085	0.014	0.014	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.002	0.007	23.660	0.013	0.013	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.015	-0.017	26.338	0.012	0.012	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.057	-0.076	28.179	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.015	-0.038	30.962	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.006	-0.011	30.318	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.028	-0.005	31.997	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.014	-0.001	33.686	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.962	0.976	34.470	0.046	0.046	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.058	-0.012	34.627	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.019	-0.007	36.721	0.004	0.004	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.038	-0.001	39.392	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.804	-0.908	39.008	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.039	-0.023	37.510	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.050	-0.023	41.060	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.039	0.001	43.582	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	MET	0	0.034	0.032	44.641	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.007	0.009	45.332	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.063	-0.018	48.250	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.028	-0.015	47.782	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.077	-0.067	50.320	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.008	0.029	52.277	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.002	-0.004	53.483	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.066	0.002	51.041	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.036	-0.003	53.570	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.005	-0.008	50.936	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.027	0.026	47.959	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.022	0.006	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	TRP	0	0.030	-0.004	42.475	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.895	-0.937	42.185	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.068	-0.046	45.862	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.043	-0.008	48.135	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.046	-0.038	50.744	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.004	0.001	53.278	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.925	-0.962	55.994	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.053	-0.028	58.173	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.013	0.007	60.196	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.007	-0.011	59.312	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.039	-0.008	55.239	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.054	0.028	52.597	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.007	-0.004	51.352	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.042	0.025	47.750	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	TRP	0	0.001	-0.012	48.538	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.002	0.013	49.079	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.090	0.040	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.005	-0.001	44.529	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.021	-0.011	45.963	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.048	0.001	44.522	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.840	-0.924	39.765	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.093	-0.035	42.867	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.001	-0.017	44.759	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	ASN	0	0.033	0.017	37.844	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.003	-0.028	40.586	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.018	-0.006	41.891	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.016	-0.008	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.001	0.008	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.001	0.006	39.527	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	PHE	0	0.010	-0.010	41.785	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.014	0.027	38.250	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.034	-0.010	36.578	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.029	-0.017	39.062	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.064	-0.042	41.824	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.053	0.007	35.107	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.030	0.007	38.830	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.911	0.959	40.060	0.058	0.058	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.948	0.951	40.502	0.063	0.063	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.079	0.072	36.348	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.035	-0.016	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.039	-0.054	42.363	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.953	-0.960	36.990	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.916	-0.951	37.863	-0.108	-0.108	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.816	0.911	41.797	0.076	0.076	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.008	0.012	44.004	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.950	-0.968	45.637	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	100	LYN	0	0.045	0.029	41.702	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.057	-0.025	46.159	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.955	0.980	46.924	0.066	0.066	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.893	0.959	40.092	0.090	0.090	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.028	0.034	45.721	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.026	0.006	44.675	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.043	-0.026	45.521	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.036	0.006	43.352	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.770	-0.844	46.131	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.013	-0.028	46.546	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.017	0.007	46.229	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	PHE	0	-0.031	-0.012	48.785	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.007	0.000	50.708	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.835	0.901	53.191	0.044	0.044	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.033	0.026	56.573	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.828	-0.915	53.158	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.045	-0.024	54.488	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.049	0.025	51.025	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.047	-0.022	52.950	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.007	0.015	55.279	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.034	0.023	54.032	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.022	-0.004	50.328	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.860	0.939	53.939	0.038	0.038	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.819	0.881	57.247	0.040	0.040	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.016	0.013	52.168	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.828	0.908	51.955	0.048	0.048	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.940	-0.972	55.919	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.006	0.008	58.366	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.037	-0.014	55.102	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.057	0.035	55.138	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.004	-0.012	53.044	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.010	0.022	50.614	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.882	0.934	43.364	0.072	0.072	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.005	-0.008	47.466	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.007	0.016	40.473	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.915	0.961	44.149	0.058	0.058	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.939	0.974	37.060	0.099	0.099	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.041	-0.054	42.821	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.068	-0.013	40.755	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.007	0.005	41.894	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.060	0.024	44.453	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.077	0.005	45.383	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.904	0.938	43.568	0.071	0.071	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.838	-0.935	41.007	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.034	0.017	41.768	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.064	0.043	41.681	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.042	0.019	36.038	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.035	-0.015	38.304	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.023	-0.026	39.990	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.860	0.902	35.039	0.135	0.135	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.849	0.929	31.867	0.140	0.140	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.018	-0.007	36.994	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.024	-0.008	39.525	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.853	-0.905	35.171	-0.137	-0.137	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.867	-0.940	32.159	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.958	-0.961	34.802	-0.108	-0.108	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.024	-0.016	37.792	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	CYS	0	-0.085	-0.016	39.553	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.872	-0.963	42.783	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.024	-0.009	45.431	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.015	-0.012	43.598	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.053	0.011	46.974	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.027	0.004	47.401	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.048	-0.035	48.927	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.014	-0.006	50.385	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.028	0.004	52.111	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.014	0.017	53.542	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.100	0.017	54.496	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.866	0.922	56.514	0.038	0.038	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.008	0.006	56.786	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.832	-0.924	57.564	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.842	0.902	53.458	0.044	0.044	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.831	-0.900	52.880	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.828	0.911	53.335	0.042	0.042	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.021	0.018	50.434	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.045	-0.021	49.164	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.033	0.017	49.265	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.033	0.027	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.928	-0.962	45.322	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.032	-0.014	46.411	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.033	-0.043	46.907	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.005	-0.011	46.654	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.020	0.004	43.896	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.006	-0.005	43.691	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.016	0.007	45.639	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.009	0.001	41.819	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.002	0.004	41.162	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.063	0.034	42.018	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.007	-0.005	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	MET	0	-0.085	-0.028	36.429	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.040	-0.029	39.098	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.019	0.002	40.972	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.843	0.928	40.558	0.101	0.101	0.000	0.000	0.000	0.000
191	A	193	HIS	0	0.005	0.002	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.013	-0.023	43.970	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.051	-0.034	48.063	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.847	-0.898	51.030	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	197	VAL	0	-0.031	-0.003	52.137	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.007	-0.012	49.379	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.025	-0.026	55.229	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	HIS	0	-0.018	-0.023	57.492	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.783	-0.886	57.894	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.838	-0.920	60.767	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.817	-0.863	60.504	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.050	-0.017	64.421	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.920	0.958	66.074	0.032	0.032	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.818	-0.916	67.781	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.874	-0.944	64.067	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.906	0.970	65.286	0.026	0.026	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.902	-0.959	67.232	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.020	0.008	60.399	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.894	-0.974	62.068	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	212	TRP	0	0.013	0.006	62.954	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.008	-0.018	62.596	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.018	-0.004	58.818	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.870	0.939	59.593	0.036	0.036	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.826	0.914	61.131	0.037	0.037	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.885	0.918	59.801	0.043	0.043	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.004	-0.004	56.766	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.937	-0.964	57.667	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.684	-0.836	59.844	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	221	HIS	0	-0.019	-0.026	55.927	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.000	-0.003	55.505	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.850	-0.914	56.571	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	224	ASN	0	0.010	0.004	57.157	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.016	0.000	51.794	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.002	0.006	54.146	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	TYR	0	0.001	-0.016	56.353	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.025	-0.030	53.205	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.052	-0.003	49.873	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.040	-0.022	52.758	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.903	0.954	56.186	0.041	0.041	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.088	0.043	56.591	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.798	-0.882	58.765	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.021	-0.022	61.951	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.054	0.018	58.385	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	THR	0	0.023	0.016	61.561	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.783	0.874	63.716	0.038	0.038	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.061	-0.011	65.208	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.006	0.005	64.582	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	GLY	0	-0.032	-0.014	65.824	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.906	0.950	67.796	0.035	0.035	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.026	-0.018	68.539	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.042	0.034	65.279	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.933	0.959	65.475	0.037	0.037	0.000	0.000	0.000	0.000
243	A	245	GLN	0	0.009	0.014	60.839	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.001	-0.014	64.832	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.086	-0.033	67.668	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.886	-0.945	71.059	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.908	-0.954	69.823	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.059	-0.050	71.451	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.030	0.024	72.216	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.043	-0.008	74.082	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)