FMO DATABASE

FMODB ID: N23QQ

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	OptAll
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	-4576829.934976
FMO2-HF: Nuclear repulsion	4454373.558796
FMO2-HF: Total energy	-122456.37618
FMO2-MP2: Total energy	-122810.890112

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.
-15.619	-4.897	9.212	-6.395	-13.54	-0.039

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 : -0.002 / 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	-0.016	-0.021	3.255	-1.587	0.524	0.071	-1.083	-1.099	0.001
4	A	5	ALA	0	-0.024	-0.001	5.414	0.171	0.171	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.006	0.004	7.805	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.044	-0.022	10.183	0.135	0.135	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.014	-0.023	12.208	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.888	0.949	15.528	0.121	0.121	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.904	0.952	18.877	0.219	0.219	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.049	0.024	20.054	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.019	0.022	21.466	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.004	-0.011	19.298	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.819	-0.901	18.068	0.025	0.025	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.021	-0.011	18.142	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.022	-0.018	12.494	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.000	0.012	11.989	0.064	0.064	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.022	-0.007	6.761	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.814	-0.911	8.073	-0.357	-0.357	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.763	-0.871	2.347	-9.093	-6.421	1.014	-1.563	-2.124	-0.015
20	A	21	VAL	0	-0.040	-0.022	2.728	-0.204	0.940	0.297	-0.422	-1.019	0.000
21	A	22	LYS	1	0.809	0.873	2.596	-0.853	0.427	0.756	-0.791	-1.245	-0.010
22	A	23	VAL	0	0.000	0.008	2.428	-0.280	0.570	1.033	-0.395	-1.488	-0.001
23	A	24	GLY	0	0.008	-0.001	4.813	-0.027	0.072	-0.001	-0.004	-0.094	0.000
24	A	25	SER	0	-0.010	-0.023	7.320	0.036	0.036	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.060	-0.014	9.778	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.045	0.021	11.730	0.071	0.071	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.016	-0.021	15.078	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.014	0.025	18.037	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.077	-0.036	13.016	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.041	0.009	11.707	0.031	0.031	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.798	0.870	4.582	0.674	0.754	-0.001	-0.004	-0.074	0.000
32	A	33	LEU	0	-0.037	-0.014	7.555	0.163	0.163	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.903	0.944	5.767	-0.543	-0.543	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.046	-0.047	6.234	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.063	-0.045	8.130	0.166	0.166	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.034	-0.022	10.945	0.062	0.062	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.004	0.003	8.387	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.019	0.012	12.940	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.053	-0.031	15.726	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.031	-0.046	17.495	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.070	0.014	19.885	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.029	0.025	20.845	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.738	-0.852	16.397	-0.127	-0.127	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.074	-0.052	18.116	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.044	0.027	20.546	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.012	0.022	17.116	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.825	0.911	16.330	0.058	0.058	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.043	-0.030	18.131	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.075	-0.029	16.054	0.007	0.007	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.078	0.032	11.996	0.023	0.023	0.000	0.000	0.000	0.000
51	A	62	ILE	0	-0.061	-0.025	12.322	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.036	0.022	7.138	0.007	0.007	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.009	-0.002	10.413	0.022	0.022	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.070	0.024	11.382	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	66	PHE	0	-0.016	-0.027	13.004	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.768	-0.843	14.876	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.025	-0.014	11.792	0.017	0.017	0.000	0.000	0.000	0.000
58	A	69	ALA	0	0.060	0.038	13.478	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.014	0.004	10.278	0.040	0.040	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.008	0.004	10.514	0.007	0.007	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.017	0.012	10.469	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.830	-0.902	7.108	0.209	0.209	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.808	-0.881	8.910	-0.691	-0.691	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.009	-0.001	11.319	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.052	0.043	14.388	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	PRO	0	-0.027	-0.032	15.538	0.048	0.048	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.024	0.006	19.142	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.060	-0.014	16.924	0.018	0.018	0.000	0.000	0.000	0.000
69	A	80	THR	0	0.029	0.013	19.815	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.921	-0.950	21.275	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	82	PHE	0	-0.037	-0.024	17.266	0.013	0.013	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.014	-0.012	18.154	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.015	-0.001	13.040	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.011	0.007	14.022	0.027	0.027	0.000	0.000	0.000	0.000
75	A	86	GLU	-1	-0.855	-0.900	15.222	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.828	0.897	15.260	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.014	-0.008	13.758	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.041	-0.038	14.994	0.036	0.036	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.020	-0.001	12.936	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	91	CYS	0	-0.005	-0.008	15.898	0.027	0.027	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.031	0.018	17.302	0.007	0.007	0.000	0.000	0.000	0.000
82	A	93	PRO	0	-0.006	0.013	16.437	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.064	0.034	13.206	0.020	0.020	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.015	-0.012	13.458	0.017	0.017	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.051	0.030	9.495	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	97	ALA	0	-0.035	-0.006	7.979	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	98	TYR	0	-0.038	-0.030	8.877	0.128	0.128	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.029	-0.021	3.743	-0.240	-0.095	0.002	-0.042	-0.106	0.000
89	A	100	GLN	0	-0.022	-0.015	2.349	0.069	1.618	1.054	-0.792	-1.812	-0.002
90	A	101	GLU	-1	-0.834	-0.910	2.194	-2.353	-2.068	4.754	-1.317	-3.721	-0.006
91	A	102	ARG	1	0.851	0.939	3.045	-0.695	-0.233	0.234	0.018	-0.714	-0.006
92	A	103	LEU	0	0.027	0.022	5.298	0.063	0.108	-0.001	0.000	-0.044	0.000
93	A	104	TYR	0	-0.072	-0.061	8.450	0.072	0.072	0.000	0.000	0.000	0.000
94	A	105	PRO	0	0.074	0.030	11.746	0.011	0.011	0.000	0.000	0.000	0.000
95	A	106	ALA	0	0.012	-0.001	15.502	0.028	0.028	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.878	-0.936	17.101	-0.161	-0.161	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.792	0.891	17.534	0.186	0.186	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.048	0.013	13.836	0.013	0.013	0.000	0.000	0.000	0.000
99	A	110	ILE	0	0.037	0.012	17.717	0.012	0.012	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.879	0.918	18.649	0.081	0.081	0.000	0.000	0.000	0.000
101	A	112	VAL	0	0.000	0.001	18.027	0.006	0.006	0.000	0.000	0.000	0.000
102	A	113	PRO	0	-0.038	0.005	20.857	0.005	0.005	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.954	0.943	22.323	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.809	-0.895	24.204	0.035	0.035	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.040	-0.015	22.586	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.948	-0.962	24.047	0.107	0.107	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.019	0.011	22.292	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.734	-0.838	19.710	0.161	0.161	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.794	-0.918	14.794	0.192	0.192	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.009	0.000	16.472	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	122	HIS	0	-0.046	-0.053	17.933	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.005	0.030	17.662	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.017	0.000	15.430	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.010	-0.010	17.360	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.039	0.043	20.262	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	127	MET	0	0.014	0.037	18.286	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.000	-0.004	20.832	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.810	0.898	21.253	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.057	0.015	24.960	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	MET	0	0.014	0.004	23.004	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	THR	0	-0.050	-0.042	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	133	ALA	0	0.023	0.000	28.073	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.050	-0.013	29.343	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.094	0.056	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	LEU	0	-0.031	-0.005	31.897	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.007	0.009	34.069	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	HIS	1	0.830	0.917	33.730	0.020	0.020	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.031	-0.013	33.471	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	THR	0	-0.053	-0.033	34.768	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	141	HIS	0	-0.022	-0.021	36.851	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.864	0.937	38.290	0.027	0.027	0.000	0.000	0.000	0.000
132	A	143	VAL	0	0.000	0.007	39.396	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.804	0.889	41.401	0.016	0.016	0.000	0.000	0.000	0.000
134	A	145	PRO	0	-0.001	-0.016	44.096	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.007	0.014	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.804	-0.858	44.594	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	148	TYR	0	0.014	-0.007	46.271	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.027	-0.016	40.405	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.007	0.012	42.764	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	ILE	0	-0.011	-0.011	36.582	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	HIS	0	0.059	0.027	37.996	0.005	0.005	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.021	-0.007	35.027	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.002	0.013	35.366	0.002	0.002	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.020	0.016	36.217	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	GLY	0	-0.001	-0.004	32.554	0.004	0.004	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.015	0.004	28.363	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	MET	0	0.013	0.012	28.554	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.014	0.022	30.487	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	HIS	0	-0.023	-0.039	30.533	0.005	0.005	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.025	0.002	27.903	0.003	0.003	0.000	0.000	0.000	0.000
151	A	162	MET	0	-0.005	-0.011	31.575	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.001	0.002	34.356	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.017	0.027	34.172	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	TRP	0	0.036	0.006	30.299	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.024	0.004	35.990	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	ARG	1	0.890	0.940	38.875	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	168	HIS	0	-0.014	-0.002	38.070	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.069	-0.031	36.669	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	GLY	0	0.025	0.005	40.827	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.001	0.009	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.030	-0.019	44.515	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.023	-0.018	40.573	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	174	ILE	0	0.018	0.007	43.793	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.022	0.001	41.267	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.037	-0.027	40.831	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	VAL	0	-0.053	-0.038	39.519	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.070	0.031	40.024	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	THR	0	0.017	0.004	40.956	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.768	-0.877	43.084	0.009	0.009	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.836	-0.911	40.079	0.028	0.028	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.873	0.941	36.686	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.053	0.036	40.235	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.743	-0.844	42.844	0.023	0.023	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.051	-0.029	36.273	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	ALA	0	0.018	-0.002	38.987	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.880	0.909	39.973	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.784	0.876	39.583	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	189	LEU	0	-0.018	-0.002	34.471	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	GLY	0	-0.002	0.008	38.186	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	CYS	0	-0.065	-0.021	40.437	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	HIS	0	-0.035	-0.011	42.831	0.002	0.002	0.000	0.000	0.000	0.000
182	A	193	HIS	0	0.035	0.021	45.863	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.030	-0.023	43.282	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	0.004	0.014	44.863	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ASN	0	0.033	0.021	44.616	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	197	TYR	0	0.009	-0.003	39.070	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	SER	0	-0.088	-0.064	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	THR	0	-0.037	-0.025	46.226	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	GLN	0	0.046	0.026	48.904	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.726	-0.849	48.951	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	202	PHE	0	0.000	-0.021	44.645	0.000	0.000	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.002	-0.004	48.365	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.931	-0.961	50.182	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.040	0.016	50.577	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.013	-0.008	47.423	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.779	0.891	50.641	0.014	0.014	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.904	-0.946	54.119	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.031	-0.012	49.230	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.047	-0.024	50.798	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.039	0.030	53.668	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	GLY	0	-0.024	-0.022	56.565	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.834	0.918	54.629	0.007	0.007	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.051	0.025	51.500	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.034	-0.036	45.686	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.835	-0.934	46.063	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.017	-0.003	40.369	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.012	0.010	41.209	0.002	0.002	0.000	0.000	0.000	0.000
208	A	219	TYR	0	-0.003	-0.025	36.273	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.772	-0.859	37.729	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	221	SER	0	0.016	0.004	32.832	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.006	0.014	33.910	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	223	GLY	0	0.040	0.031	36.616	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.852	0.914	38.280	0.028	0.028	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.843	-0.903	40.389	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.044	-0.041	40.265	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.025	0.011	40.362	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	GLN	0	0.056	0.011	42.854	0.002	0.002	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.921	0.956	46.320	0.015	0.015	0.000	0.000	0.000	0.000
219	A	230	SER	0	-0.037	-0.050	41.908	0.003	0.003	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.006	0.002	44.838	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.812	-0.892	47.108	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	233	CYS	0	-0.070	-0.013	46.780	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.060	0.001	44.901	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	ARG	1	0.895	0.982	48.971	0.016	0.016	0.000	0.000	0.000	0.000
225	A	236	PRO	0	0.040	-0.004	50.626	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.878	0.947	49.794	0.024	0.024	0.000	0.000	0.000	0.000
227	A	238	GLY	0	0.040	0.037	47.300	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	MET	0	-0.026	-0.005	41.059	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	240	CYS	0	-0.006	-0.002	41.950	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.043	0.011	36.498	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	242	ALA	0	0.034	0.016	36.984	0.002	0.002	0.000	0.000	0.000	0.000
232	A	243	TYR	0	0.015	-0.005	30.654	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	244	GLY	0	-0.046	-0.030	31.207	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	245	HIS	0	0.028	0.010	30.882	0.003	0.003	0.000	0.000	0.000	0.000
235	A	246	ALA	0	-0.012	-0.008	32.351	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.051	-0.022	33.364	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.014	0.004	35.575	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.039	-0.031	34.704	0.001	0.001	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.003	0.001	37.113	0.002	0.002	0.000	0.000	0.000	0.000
240	A	251	ASP	-1	-0.898	-0.940	40.652	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	252	PRO	0	-0.061	-0.025	43.463	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.001	0.001	44.125	0.002	0.002	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.822	0.888	46.484	0.026	0.026	0.000	0.000	0.000	0.000
244	A	255	VAL	0	0.011	-0.003	48.353	0.002	0.002	0.000	0.000	0.000	0.000
245	A	256	VAL	0	0.021	0.014	49.687	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.815	-0.916	53.456	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.759	-0.863	48.784	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.009	0.008	45.967	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.035	0.023	50.071	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.005	-0.008	53.338	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.749	0.865	49.221	0.025	0.025	0.000	0.000	0.000	0.000
252	A	263	GLY	0	-0.002	0.008	53.774	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	SER	0	-0.086	-0.059	52.036	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.038	-0.003	47.631	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	PHE	0	-0.013	-0.005	43.999	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	267	ILE	0	0.015	-0.003	40.980	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	THR	0	-0.017	-0.004	37.121	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	269	ARG	1	0.841	0.923	30.870	0.065	0.065	0.000	0.000	0.000	0.000
259	A	270	PRO	0	-0.011	0.011	32.249	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	271	ALA	0	0.020	-0.013	27.504	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	LEU	0	0.032	0.009	22.942	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	273	TRP	0	0.026	0.006	19.964	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	274	HIS	0	-0.014	-0.016	25.311	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	275	TYR	0	-0.003	0.015	27.927	0.007	0.007	0.000	0.000	0.000	0.000
265	A	276	MET	0	-0.012	0.000	20.974	0.006	0.006	0.000	0.000	0.000	0.000
266	A	277	SER	0	-0.008	-0.023	24.560	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	278	ASN	0	-0.036	-0.028	26.355	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.831	0.881	20.703	0.115	0.115	0.000	0.000	0.000	0.000
269	A	280	SER	0	0.034	0.028	26.128	0.008	0.008	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.799	-0.870	28.034	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.009	0.012	22.234	0.007	0.007	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.813	-0.886	24.308	-0.067	-0.067	0.000	0.000	0.000	0.000
273	A	284	GLU	-1	-0.894	-0.932	26.652	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	285	GLY	0	0.027	0.005	28.234	0.008	0.008	0.000	0.000	0.000	0.000
275	A	286	SER	0	-0.017	-0.046	23.919	0.009	0.009	0.000	0.000	0.000	0.000
276	A	287	LYS	1	0.884	0.937	25.785	0.018	0.018	0.000	0.000	0.000	0.000
277	A	288	CYS	0	-0.072	-0.016	28.256	0.007	0.007	0.000	0.000	0.000	0.000
278	A	289	LEU	0	0.024	0.012	24.587	0.005	0.005	0.000	0.000	0.000	0.000
279	A	290	PHE	0	-0.003	-0.025	21.337	0.008	0.008	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.771	-0.876	27.307	0.012	0.012	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.011	-0.001	30.908	0.004	0.004	0.000	0.000	0.000	0.000
282	A	293	VAL	0	-0.037	-0.021	26.621	0.003	0.003	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.783	0.891	28.198	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	295	ALA	0	-0.049	-0.015	31.069	0.002	0.002	0.000	0.000	0.000	0.000
285	A	296	GLY	0	0.006	0.008	32.827	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.072	-0.025	33.937	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.032	-0.020	29.488	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	299	HIS	0	0.062	0.030	26.972	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	SER	0	-0.065	-0.040	22.657	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	301	SER	0	0.012	0.003	25.763	0.013	0.013	0.000	0.000	0.000	0.000
291	A	302	VAL	0	0.004	0.005	21.034	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	303	ALA	0	-0.047	-0.009	23.954	0.004	0.004	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.867	0.934	21.693	-0.158	-0.158	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.047	0.033	17.975	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	306	PHE	0	0.008	-0.001	16.765	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	307	PRO	0	0.051	0.026	13.159	0.006	0.006	0.000	0.000	0.000	0.000
297	A	308	LEU	0	-0.044	0.018	6.940	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	309	ARG	1	0.911	0.928	10.986	-0.644	-0.644	0.000	0.000	0.000	0.000
299	A	310	GLU	-1	-0.876	-0.918	11.977	0.248	0.248	0.000	0.000	0.000	0.000
300	A	311	ALA	0	0.027	0.010	12.806	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	312	ALA	0	0.007	0.009	14.866	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.021	0.000	17.771	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.011	0.008	17.231	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	315	HIS	0	0.001	-0.012	16.511	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	316	LYS	1	0.820	0.897	20.265	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	317	TYR	0	0.034	0.011	22.677	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	318	MET	0	-0.051	-0.018	20.393	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.013	-0.002	24.064	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	320	GLY	0	-0.004	0.008	26.672	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	321	ARG	1	0.774	0.898	25.290	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	322	GLN	0	0.038	0.009	29.678	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	THR	0	-0.014	0.003	27.740	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	324	ILE	0	0.018	0.002	28.931	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.022	0.025	26.649	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	326	SER	0	-0.021	-0.039	21.198	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	327	ILE	0	-0.003	0.005	18.819	0.015	0.015	0.000	0.000	0.000	0.000
317	A	328	VAL	0	-0.001	0.007	15.565	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.032	-0.017	12.286	0.024	0.024	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.041	0.010	12.467	0.002	0.002	0.000	0.000	0.000	0.000
320	A	331	PRO	0	0.032	0.007	6.904	0.066	0.066	0.000	0.000	0.000	0.000
321	A	332	GLN	0	0.092	0.049	4.841	0.122	0.122	0.000	0.000	0.000	0.000
322	A	333	ALA	0	-0.049	-0.003	8.994	-0.115	-0.115	0.000	0.000	0.000	0.000

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