FMO DATABASE

FMODB ID: 8NJMY

Calculation Name: 1WLY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLY

Chain ID: A

ChEMBL ID:

UniProt ID: Q59I44

Base Structure: X-ray

Registration Date: 2023-09-26

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4570380.265645
FMO2-HF: Nuclear repulsion	4447925.043101
FMO2-HF: Total energy	-122455.222544
FMO2-MP2: Total energy	-122809.952596

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:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-13.135	-2.216	7.931	-5.907	-12.937	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.002

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	ALA	0	0.011	-0.004	3.055	-1.393	0.777	0.166	-1.053	-1.284	-0.001
4	A	5	ALA	0	-0.030	0.000	5.141	0.089	0.101	-0.001	-0.002	-0.008	0.000
5	A	6	VAL	0	-0.012	-0.006	7.750	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.045	-0.004	10.156	0.105	0.105	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.025	-0.024	11.893	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.924	0.966	15.611	0.103	0.103	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.902	0.959	18.842	0.197	0.197	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.067	0.030	19.864	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.026	0.024	20.839	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.021	-0.014	18.894	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.828	-0.902	17.848	0.036	0.036	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.043	-0.012	17.843	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.021	-0.023	12.350	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.009	0.015	11.759	0.060	0.060	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.017	-0.008	6.643	-0.202	-0.202	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.825	-0.913	7.703	-0.355	-0.355	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.794	-0.900	2.664	-5.359	-3.481	0.360	-0.870	-1.367	-0.005
20	A	21	VAL	0	-0.049	-0.024	2.721	-0.250	1.016	0.496	-0.496	-1.265	0.000
21	A	22	LYS	1	0.822	0.883	2.673	-1.026	0.245	0.579	-0.787	-1.063	-0.010
22	A	23	VAL	0	-0.013	0.003	2.333	-0.450	0.260	1.379	-0.469	-1.620	-0.002
23	A	24	GLY	0	0.012	0.015	4.796	-0.110	-0.007	-0.001	-0.004	-0.097	0.000
24	A	25	SER	0	-0.014	-0.034	7.119	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.044	-0.018	9.504	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.050	0.030	11.738	0.053	0.053	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.025	-0.050	15.212	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.050	0.050	18.010	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.057	-0.025	13.029	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.014	0.000	11.735	0.027	0.027	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.813	0.875	4.568	0.709	0.788	-0.001	-0.004	-0.073	0.000
32	A	33	LEU	0	-0.063	-0.029	7.714	0.121	0.121	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.928	0.956	5.947	-0.434	-0.434	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.054	-0.052	6.233	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.028	-0.021	8.039	0.139	0.139	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.038	-0.017	10.785	0.051	0.051	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.036	-0.017	8.233	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.022	0.035	12.833	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.048	-0.028	15.732	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.050	-0.057	17.519	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.084	0.016	19.950	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.030	0.024	20.858	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.761	-0.857	16.394	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.091	-0.064	18.088	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.044	0.021	20.413	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.005	0.017	17.443	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.819	0.901	16.037	0.051	0.051	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.058	-0.017	17.967	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.080	-0.027	15.562	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.091	0.030	11.738	0.026	0.026	0.000	0.000	0.000	0.000
51	A	62	ILE	0	-0.051	-0.024	12.194	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.038	0.039	6.847	0.029	0.029	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.028	-0.021	10.106	0.026	0.026	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.093	0.045	11.336	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	66	PHE	0	-0.030	-0.047	13.163	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.799	-0.863	14.793	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.004	0.002	11.446	0.020	0.020	0.000	0.000	0.000	0.000
58	A	69	ALA	0	0.041	0.040	13.268	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.001	-0.013	10.295	0.033	0.033	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.015	-0.004	10.595	0.013	0.013	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.006	0.009	10.611	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.786	-0.878	7.137	0.131	0.131	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.812	-0.873	8.958	-0.637	-0.637	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.010	-0.002	11.425	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.034	0.031	14.250	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	77	PRO	0	-0.017	-0.030	15.419	0.043	0.043	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.035	0.011	19.074	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.086	-0.020	16.867	0.015	0.015	0.000	0.000	0.000	0.000
69	A	80	THR	0	0.051	0.016	19.846	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.933	-0.953	21.490	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	82	PHE	0	-0.031	-0.022	17.101	0.009	0.009	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.008	0.002	18.290	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.004	-0.019	13.111	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.024	0.016	14.089	0.023	0.023	0.000	0.000	0.000	0.000
75	A	86	GLU	-1	-0.868	-0.914	15.399	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.833	0.902	15.360	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.004	-0.010	13.906	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.033	-0.027	15.146	0.030	0.030	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.003	0.014	12.690	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	91	CYS	0	-0.004	-0.014	15.678	0.024	0.024	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.002	0.006	17.197	0.007	0.007	0.000	0.000	0.000	0.000
82	A	93	PRO	0	-0.005	0.013	16.331	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.055	0.021	13.477	0.015	0.015	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.015	0.011	13.675	0.008	0.008	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.024	0.007	9.547	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	97	ALA	0	-0.046	-0.017	8.122	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	98	TYR	0	-0.049	-0.029	8.954	0.099	0.099	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.045	-0.018	3.854	-0.218	-0.087	0.001	-0.037	-0.095	0.000
89	A	100	GLN	0	-0.032	-0.029	2.273	-0.446	1.101	1.133	-0.811	-1.868	-0.001
90	A	101	GLU	-1	-0.853	-0.913	2.292	-2.764	-1.736	3.599	-1.160	-3.467	-0.006
91	A	102	ARG	1	0.857	0.939	3.012	-0.721	-0.042	0.222	-0.214	-0.687	-0.006
92	A	103	LEU	0	0.019	0.023	5.272	0.063	0.108	-0.001	0.000	-0.043	0.000
93	A	104	TYR	0	-0.068	-0.055	8.578	0.055	0.055	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.102	0.051	11.724	0.009	0.009	0.000	0.000	0.000	0.000
95	A	106	ALA	0	0.010	-0.015	15.446	0.026	0.026	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.953	-0.985	17.191	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.877	0.964	17.736	0.157	0.157	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.085	-0.009	13.763	0.011	0.011	0.000	0.000	0.000	0.000
99	A	110	ILE	0	0.047	0.017	17.754	0.011	0.011	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.873	0.919	18.668	0.075	0.075	0.000	0.000	0.000	0.000
101	A	112	VAL	0	-0.021	-0.008	18.526	0.007	0.007	0.000	0.000	0.000	0.000
102	A	113	PRO	0	-0.029	0.002	21.235	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.965	0.946	22.188	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.810	-0.893	24.003	0.030	0.030	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.042	0.004	22.313	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.920	-0.956	24.047	0.089	0.089	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.015	0.003	22.337	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.769	-0.858	19.950	0.138	0.138	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.778	-0.910	14.840	0.172	0.172	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.021	-0.011	16.512	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	122	HIS	0	-0.033	-0.046	17.829	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.008	0.019	17.476	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.011	-0.015	15.254	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.012	-0.007	17.146	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.018	0.006	20.010	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	127	MET	0	0.016	0.038	18.448	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.037	0.022	20.686	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.881	0.938	22.291	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.048	0.017	24.696	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	MET	0	0.030	0.004	22.947	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	THR	0	-0.051	-0.043	25.664	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.017	0.000	27.908	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.013	-0.003	29.083	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.069	0.048	28.158	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	LEU	0	-0.034	-0.008	31.745	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.002	0.001	33.897	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	HIS	1	0.792	0.887	33.506	0.019	0.019	0.000	0.000	0.000	0.000
128	A	139	GLN	0	0.014	0.018	33.400	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	THR	0	-0.057	-0.027	34.882	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	HIS	0	0.008	-0.011	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.921	0.975	38.909	0.020	0.020	0.000	0.000	0.000	0.000
132	A	143	VAL	0	-0.031	-0.017	39.189	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.785	0.878	41.291	0.015	0.015	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.028	-0.001	44.157	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.022	0.000	46.683	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.762	-0.830	44.604	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	148	TYR	0	0.000	-0.001	46.662	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.003	-0.010	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.012	0.014	42.882	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	ILE	0	-0.007	-0.015	36.612	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	HIS	0	0.055	0.026	38.289	0.004	0.004	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.045	-0.015	35.272	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.005	-0.007	35.403	0.001	0.001	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.024	0.025	36.015	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	GLY	0	-0.002	-0.004	32.546	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.008	0.005	28.399	0.002	0.002	0.000	0.000	0.000	0.000
147	A	158	MET	0	0.027	0.012	28.602	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.008	0.030	30.295	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	HIS	0	-0.023	-0.039	30.595	0.005	0.005	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.035	0.000	27.740	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	MET	0	-0.001	-0.011	31.429	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.005	0.006	34.144	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.041	0.031	34.066	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	TRP	0	-0.002	-0.005	30.058	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.031	0.006	35.849	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	ARG	1	0.891	0.948	38.726	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	168	HIS	0	-0.009	0.000	37.837	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.066	-0.029	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	GLY	0	0.019	0.008	40.635	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.006	0.008	42.489	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.041	-0.016	44.443	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.016	-0.020	40.366	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	174	ILE	0	0.026	0.014	43.684	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.014	0.011	41.370	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.024	-0.030	41.017	0.002	0.002	0.000	0.000	0.000	0.000
166	A	177	VAL	0	-0.069	-0.041	39.438	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.076	0.032	39.799	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	THR	0	0.008	0.000	40.889	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.762	-0.882	43.021	0.009	0.009	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.915	-0.947	39.957	0.026	0.026	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.861	0.923	36.374	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.066	0.041	40.068	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.717	-0.819	42.658	0.020	0.020	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.085	-0.037	36.017	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	ALA	0	0.030	0.003	38.842	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.876	0.900	39.815	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.843	0.907	39.713	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	189	LEU	0	-0.019	0.005	34.424	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.008	0.007	38.177	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	CYS	0	-0.070	-0.019	40.281	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	HIS	0	-0.006	0.010	42.746	0.002	0.002	0.000	0.000	0.000	0.000
182	A	193	HIS	0	0.028	0.011	45.780	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.015	-0.007	43.221	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.006	0.001	44.956	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ASN	0	0.032	0.021	44.690	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	197	TYR	0	-0.009	-0.017	38.643	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	SER	0	-0.069	-0.054	44.313	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	THR	0	-0.033	-0.023	46.048	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	GLN	0	0.018	0.023	48.804	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.692	-0.827	49.206	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	202	PHE	0	-0.017	-0.049	44.693	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.001	0.006	48.500	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.935	-0.967	50.355	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.046	0.011	50.501	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.016	-0.004	47.617	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.797	0.910	50.749	0.012	0.012	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.875	-0.929	54.251	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.038	-0.024	49.315	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.070	-0.052	50.812	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.017	0.024	53.717	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	GLY	0	-0.042	-0.050	56.392	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.879	0.947	54.553	0.007	0.007	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.027	0.019	51.366	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.041	-0.033	45.671	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.848	-0.939	45.828	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.003	0.005	40.299	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.001	0.008	41.389	0.002	0.002	0.000	0.000	0.000	0.000
208	A	219	TYR	0	-0.012	-0.022	36.282	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.764	-0.858	37.825	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.014	-0.011	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.017	0.002	33.893	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	223	GLY	0	0.009	0.022	36.575	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.871	0.929	38.062	0.025	0.025	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.851	-0.917	40.397	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.037	-0.040	40.451	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.029	0.019	40.407	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	GLN	0	0.065	0.028	42.883	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.898	0.949	46.309	0.012	0.012	0.000	0.000	0.000	0.000
219	A	230	SER	0	-0.016	-0.041	42.087	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.011	0.001	44.741	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.820	-0.895	46.975	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	233	CYS	0	-0.095	-0.034	47.000	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.061	-0.002	44.824	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	ARG	1	0.962	1.019	48.941	0.014	0.014	0.000	0.000	0.000	0.000
225	A	236	PRO	0	0.000	-0.026	50.416	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.895	0.944	49.612	0.021	0.021	0.000	0.000	0.000	0.000
227	A	238	GLY	0	0.024	0.034	47.160	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	MET	0	-0.007	0.004	40.869	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	240	CYS	0	0.015	0.012	41.995	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.018	-0.002	36.487	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	242	ALA	0	0.054	0.018	37.100	0.002	0.002	0.000	0.000	0.000	0.000
232	A	243	TYR	0	-0.004	-0.017	30.531	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	244	GLY	0	-0.039	-0.020	31.216	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	245	HIS	0	0.013	-0.007	31.392	0.003	0.003	0.000	0.000	0.000	0.000
235	A	246	ALA	0	-0.002	0.005	32.336	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.047	-0.018	33.311	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.025	0.011	35.285	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.041	-0.036	34.829	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.015	0.008	37.108	0.002	0.002	0.000	0.000	0.000	0.000
240	A	251	ASP	-1	-0.933	-0.959	40.563	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	252	PRO	0	-0.018	-0.011	43.262	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.007	0.007	43.858	0.002	0.002	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.805	0.892	46.378	0.023	0.023	0.000	0.000	0.000	0.000
244	A	255	VAL	0	0.018	-0.005	48.079	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	VAL	0	0.019	0.002	49.452	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.817	-0.902	53.197	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.759	-0.870	48.519	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.002	-0.004	45.738	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.008	0.011	49.820	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	VAL	0	0.001	-0.012	53.192	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.746	0.865	49.047	0.022	0.022	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.001	0.004	53.739	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	SER	0	-0.102	-0.059	51.990	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.018	0.011	47.473	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PHE	0	-0.002	0.005	43.865	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	267	ILE	0	0.002	-0.004	40.805	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	THR	0	0.002	0.005	37.102	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	269	ARG	1	0.883	0.958	30.622	0.057	0.057	0.000	0.000	0.000	0.000
259	A	270	PRO	0	-0.073	-0.028	32.331	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.050	0.001	27.633	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	LEU	0	0.018	-0.011	23.076	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	TRP	0	0.038	0.027	20.018	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	HIS	0	0.005	-0.014	25.245	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	275	TYR	0	-0.008	0.002	28.017	0.005	0.005	0.000	0.000	0.000	0.000
265	A	276	MET	0	-0.014	0.012	21.033	0.006	0.006	0.000	0.000	0.000	0.000
266	A	277	SER	0	-0.047	-0.061	24.709	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	278	ASN	0	0.004	0.005	26.534	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.837	0.889	20.814	0.106	0.106	0.000	0.000	0.000	0.000
269	A	280	SER	0	0.046	0.029	26.153	0.007	0.007	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.799	-0.868	28.292	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.017	0.007	22.254	0.006	0.006	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.820	-0.907	24.533	-0.062	-0.062	0.000	0.000	0.000	0.000
273	A	284	GLU	-1	-0.960	-0.964	26.782	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	285	GLY	0	0.026	0.003	28.298	0.007	0.007	0.000	0.000	0.000	0.000
275	A	286	SER	0	-0.023	-0.044	24.121	0.008	0.008	0.000	0.000	0.000	0.000
276	A	287	LYS	1	0.878	0.931	26.033	0.019	0.019	0.000	0.000	0.000	0.000
277	A	288	CYS	0	-0.068	-0.002	28.524	0.007	0.007	0.000	0.000	0.000	0.000
278	A	289	LEU	0	0.039	0.007	24.582	0.005	0.005	0.000	0.000	0.000	0.000
279	A	290	PHE	0	-0.023	-0.036	21.467	0.008	0.008	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.807	-0.891	27.480	0.006	0.006	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.016	-0.001	31.017	0.004	0.004	0.000	0.000	0.000	0.000
282	A	293	VAL	0	-0.028	-0.024	26.338	0.004	0.004	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.809	0.902	28.001	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	295	ALA	0	-0.042	-0.001	30.820	0.003	0.003	0.000	0.000	0.000	0.000
285	A	296	GLY	0	-0.010	0.001	32.579	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.076	-0.034	33.641	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.043	-0.016	29.462	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	299	HIS	0	0.059	0.025	27.532	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	SER	0	-0.050	-0.027	22.752	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	301	SER	0	-0.007	-0.004	25.969	0.010	0.010	0.000	0.000	0.000	0.000
291	A	302	VAL	0	0.042	0.022	20.950	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	303	ALA	0	-0.056	-0.014	23.873	0.004	0.004	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.915	0.965	21.812	-0.120	-0.120	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.045	0.028	17.455	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	306	PHE	0	-0.039	-0.028	16.582	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	307	PRO	0	0.037	0.028	13.073	0.007	0.007	0.000	0.000	0.000	0.000
297	A	308	LEU	0	-0.009	0.020	6.850	-0.052	-0.052	0.000	0.000	0.000	0.000
298	A	309	ARG	1	0.890	0.915	10.455	-0.594	-0.594	0.000	0.000	0.000	0.000
299	A	310	GLU	-1	-0.897	-0.935	11.480	0.234	0.234	0.000	0.000	0.000	0.000
300	A	311	ALA	0	0.041	0.018	12.502	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	312	ALA	0	-0.004	0.000	14.555	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.044	0.014	17.528	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.022	0.023	16.968	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	315	HIS	0	-0.007	-0.017	16.507	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	316	LYS	1	0.827	0.902	20.132	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	317	TYR	0	0.028	-0.002	22.328	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	318	MET	0	-0.074	-0.035	20.582	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.031	-0.017	24.049	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.033	0.034	26.461	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	321	ARG	1	0.759	0.895	25.332	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	322	GLN	0	0.047	0.020	29.242	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	THR	0	-0.027	-0.015	27.798	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	324	ILE	0	0.033	0.015	28.448	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	325	GLY	0	-0.013	-0.002	26.412	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	326	SER	0	-0.028	-0.027	20.950	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	327	ILE	0	0.024	0.021	18.773	0.014	0.014	0.000	0.000	0.000	0.000
317	A	328	VAL	0	-0.010	-0.006	15.440	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.028	-0.022	12.274	0.021	0.021	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.035	0.008	12.312	0.002	0.002	0.000	0.000	0.000	0.000
320	A	331	PRO	0	0.034	0.002	6.901	0.060	0.060	0.000	0.000	0.000	0.000
321	A	332	GLN	0	0.076	0.045	4.803	0.083	0.083	0.000	0.000	0.000	0.000
322	A	333	ALA	0	-0.017	0.030	8.958	-0.073	-0.073	0.000	0.000	0.000	0.000

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