FMO DATABASE

FMODB ID: LNQ69

Calculation Name: 3K85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K85

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAJ0

Base Structure: X-ray

Registration Date: 2023-09-22

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4387172.791565
FMO2-HF: Nuclear repulsion	4267349.135659
FMO2-HF: Total energy	-119823.655905
FMO2-MP2: Total energy	-120170.525195

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:2:LEU)

Summations of interaction energy for fragment #1(A:2: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.
-15.845	-7.08	14.991	-7.901	-15.853	-0.055

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.022

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	4	ARG	1	0.906	0.957	2.638	-2.273	-0.045	4.323	-1.564	-4.987	0.001
4	A	5	SER	0	0.021	-0.001	4.915	0.053	0.100	-0.001	-0.008	-0.038	0.000
5	A	6	LYS	1	0.891	0.945	8.667	0.243	0.243	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.006	0.001	11.659	0.014	0.014	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.013	0.019	15.350	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.008	0.029	18.475	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.772	0.862	21.379	0.068	0.068	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.039	0.024	24.856	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.006	-0.001	28.467	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.003	-0.014	31.175	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.018	0.007	33.661	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.063	0.044	35.185	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.057	-0.026	34.396	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.026	0.006	34.914	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.035	-0.018	36.638	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.699	-0.867	31.736	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.045	-0.023	33.959	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.013	0.017	35.541	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.014	-0.022	37.445	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.042	-0.033	39.868	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.055	-0.010	36.689	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.805	-0.869	37.382	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.021	0.003	40.112	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.016	0.003	42.952	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.012	0.029	40.011	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.021	-0.041	37.239	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.069	-0.040	36.702	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.046	-0.021	31.458	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.011	0.026	32.904	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.092	-0.057	28.172	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.062	0.031	27.202	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.008	0.019	21.767	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.010	-0.015	22.735	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.013	-0.001	19.994	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.003	0.007	19.334	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.007	-0.027	14.822	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.012	0.018	14.494	0.010	0.010	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.029	-0.052	9.409	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.019	-0.011	8.411	0.028	0.028	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.006	0.005	2.881	-1.760	-0.502	0.262	-0.575	-0.944	-0.006
43	A	44	ILE	0	0.017	0.005	4.003	0.088	0.408	-0.001	-0.051	-0.268	0.000
44	A	45	GLU	-1	-0.866	-0.925	2.241	-4.862	-2.717	5.475	-3.479	-4.142	-0.025
45	A	46	GLU	-1	-0.908	-0.950	3.396	0.921	0.406	0.079	0.652	-0.216	0.000
46	A	47	THR	0	-0.020	-0.016	5.555	-0.123	-0.123	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.010	0.000	8.618	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.015	-0.002	11.906	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.039	0.025	13.620	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.861	0.938	13.865	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.043	0.033	12.016	0.039	0.039	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.961	-0.983	10.980	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.033	0.007	11.036	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.005	-0.001	10.390	0.047	0.047	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.018	0.009	12.180	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.034	0.007	11.730	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.885	-0.959	15.666	-0.146	-0.146	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.048	-0.019	17.585	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.052	-0.018	18.954	0.017	0.017	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.017	0.002	18.148	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.035	-0.030	14.614	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.859	0.923	16.639	0.053	0.053	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.012	0.011	15.512	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.002	-0.027	16.440	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.018	-0.020	17.130	0.011	0.011	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.025	-0.017	14.809	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.030	0.018	16.936	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.017	0.016	17.706	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.056	-0.034	19.209	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.000	0.000	16.471	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.798	-0.893	20.919	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.001	-0.007	22.843	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.828	-0.898	23.020	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.003	0.003	24.083	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.859	-0.907	21.326	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.011	0.000	16.766	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.049	0.018	18.513	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.038	0.023	17.793	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.040	0.023	12.837	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.794	0.896	15.655	0.032	0.032	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.004	0.007	18.012	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.030	-0.018	14.637	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	TYR	0	0.001	-0.012	13.118	0.029	0.029	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.002	-0.012	15.518	0.033	0.033	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.772	0.872	19.042	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.014	0.008	13.753	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.025	-0.001	14.720	0.022	0.022	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.820	0.896	17.793	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.850	-0.922	20.170	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.009	-0.007	17.438	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.868	0.938	19.546	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.019	0.005	14.121	0.020	0.020	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.933	-0.970	16.640	0.227	0.227	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.010	-0.019	15.760	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.957	0.986	10.895	-0.290	-0.290	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.055	-0.006	11.269	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.008	-0.010	7.075	0.130	0.130	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.866	0.938	6.400	0.144	0.144	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.018	0.005	6.256	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.042	-0.014	7.505	0.112	0.112	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.040	-0.042	9.017	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.027	0.026	10.364	0.029	0.029	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.057	0.013	13.634	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.750	-0.844	16.405	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.020	-0.013	18.649	0.013	0.013	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.009	0.003	21.164	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.011	0.009	23.535	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.002	0.012	24.836	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.006	-0.027	24.736	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.090	0.053	27.095	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.056	-0.038	24.147	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.073	0.037	24.031	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.043	-0.022	20.258	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.013	-0.026	19.848	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.004	-0.039	20.022	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.001	-0.004	17.187	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.048	0.000	13.955	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.006	0.010	15.288	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.008	0.004	16.304	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.039	0.013	11.063	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.004	-0.002	11.672	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.017	0.005	11.933	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.923	0.967	11.791	0.170	0.170	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.008	0.016	7.697	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.034	-0.008	8.283	0.018	0.018	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.031	-0.004	10.256	0.101	0.101	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.894	-0.949	7.495	-0.182	-0.182	0.000	0.000	0.000	0.000
128	A	129	TRP	0	-0.083	-0.056	5.859	0.269	0.269	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.057	-0.049	7.218	0.287	0.287	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.021	0.000	10.499	0.025	0.025	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.026	0.006	12.563	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.013	0.000	15.133	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.047	-0.029	16.716	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.069	0.042	18.012	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.870	-0.927	19.571	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.040	0.013	21.539	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.890	-0.949	21.622	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.021	-0.025	17.520	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.012	-0.016	20.439	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.871	0.926	22.960	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.020	0.013	18.914	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.029	0.008	20.353	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.055	-0.029	21.880	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.826	-0.897	24.860	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.001	0.009	19.205	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.758	-0.849	23.114	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.833	0.928	24.489	0.052	0.052	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.888	0.961	27.543	0.021	0.021	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.821	-0.901	24.386	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.030	-0.011	21.718	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.029	-0.002	26.411	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.018	0.004	24.763	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.020	0.009	28.987	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.014	-0.010	30.034	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.046	-0.014	30.941	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.841	0.900	28.633	0.025	0.025	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.020	0.002	27.600	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.818	-0.892	24.534	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.023	-0.003	22.578	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.040	0.006	22.351	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.030	-0.004	23.639	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.014	0.014	18.982	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.011	-0.020	18.700	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.023	-0.016	19.625	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.034	0.022	21.350	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.066	0.068	22.140	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.041	-0.030	24.992	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.012	-0.020	25.420	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.069	0.017	29.524	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.044	-0.021	26.970	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.882	-0.940	32.376	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.014	-0.007	29.607	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.026	0.015	35.171	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.006	-0.011	37.803	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.099	-0.058	39.456	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.931	-0.971	33.803	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.043	0.064	33.837	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.044	-0.043	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.009	0.003	31.803	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.003	0.005	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.089	-0.042	30.141	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.047	0.018	26.903	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.052	-0.030	29.006	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.979	0.994	29.501	0.037	0.037	0.000	0.000	0.000	0.000
185	A	186	MET	0	-0.004	0.008	29.957	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.887	0.944	31.089	0.034	0.034	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.927	0.930	29.484	0.052	0.052	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.056	0.027	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.026	0.005	34.770	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.003	0.011	28.555	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.764	-0.868	31.135	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.928	-0.965	32.823	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.040	-0.018	32.559	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.792	-0.892	27.878	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.088	-0.049	32.276	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.025	0.001	35.010	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.048	-0.008	32.501	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.018	-0.002	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.014	0.020	27.529	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.035	0.015	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.030	0.033	26.259	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.000	0.005	32.063	0.001	0.001	0.000	0.000	0.000	0.000
203	A	225	GLN	0	0.029	-0.001	48.893	0.000	0.000	0.000	0.000	0.000	0.000
204	A	226	THR	0	0.008	0.005	50.017	0.000	0.000	0.000	0.000	0.000	0.000
205	A	227	ALA	0	0.013	0.002	45.432	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	228	ILE	0	0.012	0.022	45.205	0.001	0.001	0.000	0.000	0.000	0.000
207	A	229	GLU	-1	-0.841	-0.939	46.527	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	230	ALA	0	-0.025	-0.013	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	231	MET	0	-0.043	-0.009	39.499	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	232	HIS	0	0.048	0.035	43.093	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	233	LYS	1	0.906	0.957	45.322	0.020	0.020	0.000	0.000	0.000	0.000
212	A	234	ILE	0	-0.023	0.004	39.332	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	235	LYS	1	0.902	0.967	40.153	0.018	0.018	0.000	0.000	0.000	0.000
214	A	236	GLN	0	-0.033	-0.025	41.047	0.000	0.000	0.000	0.000	0.000	0.000
215	A	237	SER	0	0.005	-0.009	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	238	ALA	0	0.007	0.019	37.296	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	239	ILE	0	-0.050	-0.025	38.848	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.822	-0.915	41.209	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	241	THR	0	-0.011	-0.029	37.154	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.873	0.963	36.522	0.028	0.028	0.000	0.000	0.000	0.000
221	A	243	LEU	0	-0.045	-0.030	38.108	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	244	ALA	0	0.009	0.021	40.908	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	LEU	0	0.055	0.011	34.866	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	LEU	0	-0.012	-0.002	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	247	LYS	1	0.877	0.925	38.129	0.026	0.026	0.000	0.000	0.000	0.000
226	A	248	GLY	0	0.005	0.008	38.789	0.001	0.001	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.892	-0.922	39.788	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	250	VAL	0	0.052	0.002	38.349	0.000	0.000	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.025	0.026	40.856	0.000	0.000	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.787	-0.876	44.136	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	253	PHE	0	-0.005	-0.015	35.506	0.000	0.000	0.000	0.000	0.000	0.000
232	A	254	ALA	0	0.018	0.006	41.223	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	ARG	1	0.825	0.882	42.443	0.024	0.024	0.000	0.000	0.000	0.000
234	A	256	ILE	0	-0.030	-0.005	41.618	0.001	0.001	0.000	0.000	0.000	0.000
235	A	257	LEU	0	-0.025	-0.013	37.552	0.000	0.000	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.032	0.013	41.635	0.000	0.000	0.000	0.000	0.000	0.000
237	A	259	GLU	-1	-0.907	-0.949	44.811	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	260	GLY	0	-0.012	-0.006	43.213	0.001	0.001	0.000	0.000	0.000	0.000
239	A	261	TRP	0	0.014	0.007	41.185	0.000	0.000	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.772	-0.886	44.297	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	263	ASN	0	-0.077	-0.056	46.592	0.002	0.002	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.888	0.972	40.093	0.029	0.029	0.000	0.000	0.000	0.000
243	A	265	LYS	1	0.869	0.921	44.964	0.023	0.023	0.000	0.000	0.000	0.000
244	A	266	LYS	1	0.868	0.952	47.769	0.020	0.020	0.000	0.000	0.000	0.000
245	A	278	GLU	-1	-0.981	-1.005	45.314	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.002	-0.001	41.983	0.000	0.000	0.000	0.000	0.000	0.000
247	A	280	PHE	0	-0.007	-0.007	39.252	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.938	-0.962	40.941	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	282	VAL	0	0.023	-0.001	41.540	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ALA	0	-0.007	-0.003	39.096	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	THR	0	-0.003	-0.018	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	285	GLY	0	0.003	0.028	42.944	0.001	0.001	0.000	0.000	0.000	0.000
253	A	286	ALA	0	-0.056	-0.024	42.546	0.001	0.001	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.018	-0.006	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	ALA	0	0.022	0.001	41.644	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	289	MET	0	-0.060	-0.015	42.060	0.002	0.002	0.000	0.000	0.000	0.000
257	A	290	ALA	0	-0.005	-0.001	41.784	0.001	0.001	0.000	0.000	0.000	0.000
258	A	291	GLY	0	0.038	0.017	39.226	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	292	LYS	1	0.848	0.933	34.537	0.043	0.043	0.000	0.000	0.000	0.000
260	A	293	VAL	0	0.001	0.019	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	294	SER	0	-0.018	-0.010	31.629	0.001	0.001	0.000	0.000	0.000	0.000
262	A	295	GLY	0	-0.056	0.012	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	296	ALA	0	-0.236	-0.126	31.076	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	297	GLY	0	0.235	0.100	31.575	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	298	GLY	0	0.042	-0.044	33.745	0.002	0.002	0.000	0.000	0.000	0.000
266	A	299	GLY	0	0.030	0.003	35.082	0.002	0.002	0.000	0.000	0.000	0.000
267	A	300	GLY	0	-0.029	0.010	33.249	0.001	0.001	0.000	0.000	0.000	0.000
268	A	301	PHE	0	-0.020	0.008	28.115	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	302	ILE	0	-0.013	-0.008	32.833	0.002	0.002	0.000	0.000	0.000	0.000
270	A	303	MET	0	-0.014	0.003	32.728	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	304	PHE	0	0.000	-0.011	34.718	0.003	0.003	0.000	0.000	0.000	0.000
272	A	305	VAL	0	0.013	0.008	36.513	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	306	VAL	0	-0.033	-0.036	38.331	0.002	0.002	0.000	0.000	0.000	0.000
274	A	307	GLU	-1	-0.808	-0.903	39.950	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.101	0.046	38.862	0.000	0.000	0.000	0.000	0.000	0.000
276	A	309	THR	0	-0.060	-0.031	40.113	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.871	0.923	42.361	0.029	0.029	0.000	0.000	0.000	0.000
278	A	311	LYS	1	0.871	0.951	32.329	0.051	0.051	0.000	0.000	0.000	0.000
279	A	312	GLU	-1	-0.809	-0.904	37.323	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	313	GLU	-1	-0.861	-0.918	39.064	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	314	VAL	0	0.015	0.011	38.676	0.000	0.000	0.000	0.000	0.000	0.000
282	A	315	VAL	0	-0.019	-0.022	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	316	ARG	1	0.805	0.895	37.296	0.035	0.035	0.000	0.000	0.000	0.000
284	A	317	ALA	0	-0.012	0.006	39.335	0.000	0.000	0.000	0.000	0.000	0.000
285	A	318	LEU	0	0.029	0.012	37.170	0.000	0.000	0.000	0.000	0.000	0.000
286	A	319	ASN	0	-0.022	-0.019	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	320	ASN	0	-0.109	-0.044	36.869	0.001	0.001	0.000	0.000	0.000	0.000
288	A	321	LEU	0	-0.051	-0.018	38.950	0.002	0.002	0.000	0.000	0.000	0.000
289	A	322	ASN	0	-0.041	-0.030	37.506	0.000	0.000	0.000	0.000	0.000	0.000
290	A	323	GLY	0	-0.004	0.013	34.367	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	324	PHE	0	0.012	0.004	26.864	0.000	0.000	0.000	0.000	0.000	0.000
292	A	325	VAL	0	-0.018	-0.016	31.595	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	326	MET	0	-0.041	-0.005	24.885	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	327	PRO	0	-0.028	-0.017	25.958	0.002	0.002	0.000	0.000	0.000	0.000
295	A	328	PHE	0	-0.022	-0.024	25.035	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	329	GLN	0	-0.056	-0.034	24.053	0.005	0.005	0.000	0.000	0.000	0.000
297	A	330	PHE	0	-0.006	-0.018	24.271	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	331	ILE	0	-0.054	-0.018	19.137	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	332	ASP	-1	-0.906	-0.988	22.623	-0.074	-0.074	0.000	0.000	0.000	0.000
300	A	333	ASP	-1	-0.906	-0.928	17.729	-0.131	-0.131	0.000	0.000	0.000	0.000
301	A	334	GLY	0	0.044	0.019	18.723	0.001	0.001	0.000	0.000	0.000	0.000
302	A	335	ALA	0	-0.072	-0.043	14.740	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	336	HIS	0	-0.049	-0.020	11.076	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	337	GLY	0	0.052	0.006	8.658	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	338	TRP	0	-0.029	-0.002	5.832	0.105	0.105	0.000	0.000	0.000	0.000
306	A	339	LYS	1	0.923	0.971	4.183	-1.369	-1.153	-0.001	-0.048	-0.166	0.000
307	A	340	ILE	0	-0.072	-0.034	2.410	-0.377	1.070	2.293	-0.941	-2.798	-0.001
308	A	341	TYR	0	0.030	0.011	2.196	-6.437	-4.965	2.563	-1.882	-2.153	-0.024
309	A	342	SER	0	0.004	0.007	4.691	0.122	0.269	-0.001	-0.005	-0.141	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)