FMO DATABASE

FMODB ID: GYQG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4568608.055624
FMO2-HF: Nuclear repulsion	4446154.748833
FMO2-HF: Total energy	-122453.306791
FMO2-MP2: Total energy	-122808.270584

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.
-10.469	-0.675	9.772	-6.2	-13.366	-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 : -0.001 / q_NPA : 0.001

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	0.003	-0.009	2.989	-1.462	0.783	0.209	-1.105	-1.350	-0.002
4	A	5	ALA	0	-0.030	0.000	5.117	0.079	0.092	-0.001	-0.003	-0.009	0.000
5	A	6	VAL	0	-0.015	-0.004	7.815	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.030	0.002	10.173	0.100	0.100	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.017	-0.038	11.734	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.874	0.939	15.653	0.138	0.138	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.946	0.982	18.414	0.214	0.214	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.079	0.039	19.887	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.015	0.019	20.838	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.012	-0.020	18.872	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.806	-0.891	17.823	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.045	-0.011	17.784	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.006	-0.011	12.358	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.005	0.009	11.899	0.059	0.059	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.008	-0.002	6.698	-0.212	-0.212	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.833	-0.907	7.703	-0.413	-0.413	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.832	-0.925	2.648	-2.867	-1.867	0.108	-0.288	-0.820	-0.001
20	A	21	VAL	0	-0.054	-0.026	2.680	-0.131	1.187	0.618	-0.522	-1.414	0.000
21	A	22	LYS	1	0.855	0.909	2.589	-0.659	0.506	0.803	-0.810	-1.159	-0.011
22	A	23	VAL	0	-0.005	0.006	2.364	-0.488	0.173	1.404	-0.462	-1.604	-0.001
23	A	24	GLY	0	0.000	0.008	4.774	-0.076	0.027	-0.001	-0.004	-0.098	0.000
24	A	25	SER	0	-0.021	-0.045	7.173	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.054	-0.017	9.653	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.050	0.028	11.798	0.047	0.047	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.019	-0.045	15.260	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.051	0.046	18.055	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.054	-0.019	13.068	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.023	0.010	11.707	0.025	0.025	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.861	0.920	4.732	0.547	0.620	-0.001	-0.003	-0.068	0.000
32	A	33	LEU	0	-0.066	-0.032	7.760	0.106	0.106	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.986	1.000	5.910	-0.432	-0.432	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.044	-0.040	6.230	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.046	-0.036	8.048	0.111	0.111	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.032	-0.007	10.797	0.049	0.049	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.039	-0.015	8.257	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.020	0.029	12.884	0.022	0.022	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.051	-0.027	15.681	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.050	-0.050	17.462	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.085	0.019	19.914	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.022	0.016	20.568	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.769	-0.863	16.397	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.102	-0.069	18.074	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.013	0.002	20.394	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.017	-0.002	17.513	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.855	0.919	16.399	0.069	0.069	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.043	-0.010	17.970	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.053	-0.027	15.671	0.005	0.005	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.070	0.035	11.828	0.029	0.029	0.000	0.000	0.000	0.000
51	A	62	ILE	0	-0.058	-0.027	12.270	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.044	0.041	6.947	0.017	0.017	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.026	-0.012	10.127	0.028	0.028	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.094	0.041	11.323	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	66	PHE	0	-0.010	-0.043	13.153	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.810	-0.876	14.785	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.005	0.010	11.410	0.014	0.014	0.000	0.000	0.000	0.000
58	A	69	ALA	0	0.042	0.039	13.265	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	70	ALA	0	-0.005	-0.017	10.222	0.024	0.024	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.017	-0.006	10.575	0.016	0.016	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.002	0.007	10.591	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.820	-0.910	7.293	0.129	0.129	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.828	-0.890	9.237	-0.499	-0.499	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.017	0.005	11.534	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.025	0.026	14.346	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	PRO	0	-0.016	-0.028	15.500	0.038	0.038	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.041	0.011	19.152	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.083	-0.021	16.989	0.012	0.012	0.000	0.000	0.000	0.000
69	A	80	THR	0	0.053	0.016	19.930	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.944	-0.951	21.642	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	82	PHE	0	-0.041	-0.027	17.197	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.013	0.002	18.373	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.005	-0.014	13.466	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.025	0.016	14.229	0.021	0.021	0.000	0.000	0.000	0.000
75	A	86	GLU	-1	-0.864	-0.927	15.543	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.851	0.925	15.375	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.005	-0.008	13.910	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.017	-0.016	15.145	0.024	0.024	0.000	0.000	0.000	0.000
79	A	90	THR	0	0.002	0.020	12.691	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	91	CYS	0	-0.013	-0.023	15.700	0.021	0.021	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.000	0.007	17.190	0.007	0.007	0.000	0.000	0.000	0.000
82	A	93	PRO	0	-0.020	0.007	16.333	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.049	0.023	13.360	0.015	0.015	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.021	0.009	13.654	0.007	0.007	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.019	0.003	9.524	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	97	ALA	0	-0.050	-0.018	8.104	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	98	TYR	0	-0.039	-0.014	8.913	0.085	0.085	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.030	-0.016	3.847	-0.220	-0.088	0.001	-0.038	-0.095	0.000
89	A	100	GLN	0	-0.017	-0.028	2.320	-0.723	1.039	1.153	-0.889	-2.025	-0.002
90	A	101	GLU	-1	-0.873	-0.933	2.163	-2.879	-2.267	5.264	-1.868	-4.007	-0.009
91	A	102	ARG	1	0.872	0.937	3.020	-0.606	0.058	0.216	-0.208	-0.673	-0.005
92	A	103	LEU	0	0.022	0.027	5.292	0.051	0.097	-0.001	0.000	-0.044	0.000
93	A	104	TYR	0	-0.077	-0.057	8.601	0.042	0.042	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.102	0.049	11.746	0.011	0.011	0.000	0.000	0.000	0.000
95	A	106	ALA	0	0.007	-0.012	15.470	0.022	0.022	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.951	-0.981	17.228	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.889	0.958	17.878	0.145	0.145	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.092	-0.017	13.751	0.009	0.009	0.000	0.000	0.000	0.000
99	A	110	ILE	0	0.040	0.019	17.789	0.011	0.011	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.868	0.920	18.660	0.065	0.065	0.000	0.000	0.000	0.000
101	A	112	VAL	0	-0.023	0.000	18.397	0.005	0.005	0.000	0.000	0.000	0.000
102	A	113	PRO	0	-0.033	0.000	21.224	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.969	0.945	22.300	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.866	-0.930	23.979	0.031	0.031	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.054	-0.005	22.175	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.933	-0.964	24.041	0.079	0.079	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.016	0.001	22.286	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.801	-0.888	20.141	0.123	0.123	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.804	-0.919	14.817	0.171	0.171	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.015	-0.014	16.567	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	122	HIS	0	-0.029	-0.031	17.860	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.013	0.019	17.373	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.016	-0.019	15.251	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.006	-0.007	17.178	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.008	0.003	20.052	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	127	MET	0	0.007	0.029	18.630	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.045	0.022	20.764	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.906	0.949	22.330	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.046	0.015	24.723	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	MET	0	0.036	0.006	22.967	0.003	0.003	0.000	0.000	0.000	0.000
121	A	132	THR	0	-0.046	-0.040	25.653	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.019	0.002	27.928	0.001	0.001	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.021	-0.004	29.092	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.056	0.041	28.317	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	LEU	0	-0.026	-0.009	31.762	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.002	0.001	33.920	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	HIS	1	0.799	0.892	33.757	0.021	0.021	0.000	0.000	0.000	0.000
128	A	139	GLN	0	0.026	0.022	33.390	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	THR	0	-0.038	-0.023	34.863	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	HIS	0	0.007	-0.005	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.909	0.969	38.925	0.019	0.019	0.000	0.000	0.000	0.000
132	A	143	VAL	0	-0.026	-0.017	39.319	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.780	0.878	41.317	0.015	0.015	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.024	-0.007	44.179	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.030	-0.004	46.705	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.727	-0.817	44.481	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	148	TYR	0	0.003	-0.001	46.695	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.004	-0.009	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.011	0.013	42.648	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	ILE	0	-0.021	-0.023	36.620	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	HIS	0	0.065	0.029	38.175	0.004	0.004	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.040	-0.008	35.150	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.009	-0.006	35.420	0.001	0.001	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.018	0.023	36.047	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	GLY	0	0.005	-0.006	32.536	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.010	0.008	28.454	0.002	0.002	0.000	0.000	0.000	0.000
147	A	158	MET	0	0.026	0.013	28.667	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	GLY	0	-0.001	0.027	30.345	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	HIS	0	-0.022	-0.040	30.685	0.005	0.005	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.038	0.004	27.939	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	MET	0	-0.006	-0.019	31.468	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.014	0.006	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.035	0.027	34.235	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	TRP	0	0.000	-0.006	29.803	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.035	0.006	35.879	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	167	ARG	1	0.891	0.944	38.757	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	168	HIS	0	-0.017	-0.001	37.706	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.068	-0.033	36.602	0.000	0.000	0.000	0.000	0.000	0.000
159	A	170	GLY	0	0.010	0.005	40.657	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.004	0.013	42.562	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.041	-0.021	44.473	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.012	-0.020	40.488	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	174	ILE	0	0.028	0.014	43.725	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.013	0.005	41.422	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.015	-0.025	41.057	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	VAL	0	-0.075	-0.046	39.539	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.087	0.026	39.588	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.042	-0.007	40.598	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.762	-0.905	42.960	0.004	0.004	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.895	-0.938	39.958	0.020	0.020	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.845	0.916	36.342	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.064	0.046	40.094	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.712	-0.842	42.789	0.015	0.015	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.079	-0.036	36.051	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	ALA	0	0.021	-0.003	38.891	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.837	0.900	39.866	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.889	0.939	39.859	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	189	LEU	0	-0.013	0.008	34.426	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.010	0.008	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	CYS	0	-0.058	-0.009	40.371	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	192	HIS	0	-0.025	0.013	42.790	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	HIS	0	0.030	0.014	45.834	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.010	-0.008	43.489	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.006	0.007	45.013	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ASN	0	0.038	0.043	44.649	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	197	TYR	0	0.000	-0.020	38.566	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	SER	0	-0.079	-0.063	44.198	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	THR	0	-0.034	-0.021	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	GLN	0	0.022	0.022	48.754	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.730	-0.853	49.160	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	202	PHE	0	-0.014	-0.050	44.666	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.004	0.002	48.456	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.941	-0.967	50.316	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.055	0.016	50.392	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.019	-0.010	47.588	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.816	0.907	50.795	0.014	0.014	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.896	-0.941	54.290	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.036	-0.017	49.304	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.072	-0.043	50.755	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.013	0.018	53.760	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	GLY	0	-0.041	-0.048	56.437	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.881	0.942	54.662	0.008	0.008	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.023	0.022	51.410	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.036	-0.033	45.914	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.844	-0.932	45.860	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.011	0.006	40.284	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.004	0.014	41.203	0.002	0.002	0.000	0.000	0.000	0.000
208	A	219	TYR	0	-0.015	-0.022	36.329	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.755	-0.847	37.819	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.014	-0.014	32.497	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.027	0.012	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	223	GLY	0	0.008	0.010	36.544	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.937	0.981	38.041	0.031	0.031	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.910	-0.963	40.394	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.046	-0.052	40.472	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.027	0.019	40.471	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	GLN	0	0.059	0.029	42.861	0.002	0.002	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.935	0.980	46.270	0.015	0.015	0.000	0.000	0.000	0.000
219	A	230	SER	0	-0.013	-0.044	41.985	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.022	-0.005	44.753	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.835	-0.911	46.968	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	233	CYS	0	-0.104	-0.026	46.971	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.061	0.007	44.846	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	ARG	1	0.966	1.010	48.942	0.014	0.014	0.000	0.000	0.000	0.000
225	A	236	PRO	0	-0.013	-0.028	50.419	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.898	0.943	49.634	0.020	0.020	0.000	0.000	0.000	0.000
227	A	238	GLY	0	0.021	0.029	47.166	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	MET	0	0.002	0.007	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	240	CYS	0	0.036	0.018	41.961	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.008	-0.010	36.517	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	242	ALA	0	0.049	0.019	37.092	0.002	0.002	0.000	0.000	0.000	0.000
232	A	243	TYR	0	-0.020	-0.027	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	244	GLY	0	-0.039	-0.011	31.207	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	245	HIS	0	0.004	-0.014	31.684	0.004	0.004	0.000	0.000	0.000	0.000
235	A	246	ALA	0	-0.009	-0.001	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.044	-0.009	33.283	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.018	0.007	35.275	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.044	-0.034	34.739	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.015	0.006	37.101	0.002	0.002	0.000	0.000	0.000	0.000
240	A	251	ASP	-1	-0.917	-0.959	40.554	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	252	PRO	0	-0.035	-0.023	42.973	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.006	0.013	43.887	0.002	0.002	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.908	0.961	46.361	0.024	0.024	0.000	0.000	0.000	0.000
244	A	255	VAL	0	0.031	0.003	48.028	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	VAL	0	0.033	0.006	49.441	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.892	-0.950	53.135	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.781	-0.895	48.380	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.011	-0.009	45.798	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.006	0.005	49.814	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	VAL	0	0.008	-0.008	53.187	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.757	0.885	49.352	0.023	0.023	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.004	0.006	53.733	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	SER	0	-0.097	-0.056	52.026	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.029	0.004	47.473	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PHE	0	0.006	0.010	43.803	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	ILE	0	0.001	-0.004	40.815	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	THR	0	-0.004	-0.003	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	269	ARG	1	0.942	0.987	29.979	0.061	0.061	0.000	0.000	0.000	0.000
259	A	270	PRO	0	-0.094	-0.038	32.319	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.037	-0.003	27.631	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	LEU	0	0.016	-0.004	23.110	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	TRP	0	0.034	0.021	20.179	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	HIS	0	0.002	-0.017	25.250	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	275	TYR	0	0.004	0.015	28.014	0.006	0.006	0.000	0.000	0.000	0.000
265	A	276	MET	0	-0.007	0.012	21.048	0.005	0.005	0.000	0.000	0.000	0.000
266	A	277	SER	0	-0.039	-0.052	24.728	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	278	ASN	0	0.055	0.033	26.546	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.859	0.907	20.794	0.098	0.098	0.000	0.000	0.000	0.000
269	A	280	SER	0	0.044	0.029	26.189	0.006	0.006	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.813	-0.887	28.298	-0.059	-0.059	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.042	-0.003	22.193	0.004	0.004	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.835	-0.924	24.860	-0.052	-0.052	0.000	0.000	0.000	0.000
273	A	284	GLU	-1	-0.988	-0.985	26.822	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	285	GLY	0	0.026	0.010	28.327	0.006	0.006	0.000	0.000	0.000	0.000
275	A	286	SER	0	-0.021	-0.036	24.077	0.007	0.007	0.000	0.000	0.000	0.000
276	A	287	LYS	1	0.910	0.956	26.038	0.017	0.017	0.000	0.000	0.000	0.000
277	A	288	CYS	0	-0.074	-0.005	28.522	0.006	0.006	0.000	0.000	0.000	0.000
278	A	289	LEU	0	0.038	0.004	24.527	0.004	0.004	0.000	0.000	0.000	0.000
279	A	290	PHE	0	-0.024	-0.036	21.523	0.007	0.007	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.821	-0.908	27.486	0.005	0.005	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.018	-0.005	31.036	0.004	0.004	0.000	0.000	0.000	0.000
282	A	293	VAL	0	-0.038	-0.018	26.366	0.003	0.003	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.889	0.947	27.922	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	295	ALA	0	-0.041	0.003	30.825	0.003	0.003	0.000	0.000	0.000	0.000
285	A	296	GLY	0	-0.008	0.000	32.592	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.067	-0.026	33.655	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.034	-0.014	29.522	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	299	HIS	0	0.042	0.012	27.862	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	SER	0	-0.051	-0.019	22.775	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	301	SER	0	-0.008	-0.010	26.004	0.008	0.008	0.000	0.000	0.000	0.000
291	A	302	VAL	0	0.059	0.031	21.197	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	303	ALA	0	-0.051	-0.021	23.921	0.004	0.004	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.900	0.955	21.713	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.025	0.023	17.488	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	306	PHE	0	0.018	0.001	16.378	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	307	PRO	0	0.023	0.022	13.031	0.006	0.006	0.000	0.000	0.000	0.000
297	A	308	LEU	0	0.000	0.018	6.743	-0.045	-0.045	0.000	0.000	0.000	0.000
298	A	309	ARG	1	0.902	0.922	10.433	-0.532	-0.532	0.000	0.000	0.000	0.000
299	A	310	GLU	-1	-0.930	-0.966	11.414	0.151	0.151	0.000	0.000	0.000	0.000
300	A	311	ALA	0	0.037	0.017	12.452	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	312	ALA	0	0.001	-0.001	14.500	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.037	0.015	17.484	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.019	0.023	16.893	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	315	HIS	0	-0.009	-0.024	16.392	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	316	LYS	1	0.826	0.895	20.083	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	317	TYR	0	0.028	0.002	22.232	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	318	MET	0	-0.066	-0.027	20.481	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.038	-0.023	23.992	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.035	0.034	26.413	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	321	ARG	1	0.765	0.900	25.126	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	322	GLN	0	0.050	0.019	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	323	THR	0	-0.031	-0.016	27.909	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	324	ILE	0	0.030	0.018	28.414	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	325	GLY	0	-0.012	-0.007	26.463	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	326	SER	0	-0.040	-0.034	21.032	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	327	ILE	0	0.022	0.019	18.694	0.013	0.013	0.000	0.000	0.000	0.000
317	A	328	VAL	0	-0.009	-0.003	15.467	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.032	-0.025	12.287	0.020	0.020	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.046	0.008	12.345	0.002	0.002	0.000	0.000	0.000	0.000
320	A	331	PRO	0	0.021	0.005	6.859	0.047	0.047	0.000	0.000	0.000	0.000
321	A	332	GLN	0	0.074	0.035	5.068	0.074	0.074	0.000	0.000	0.000	0.000
322	A	333	ALA	0	-0.010	0.051	8.959	-0.051	-0.051	0.000	0.000	0.000	0.000

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