FMO DATABASE

FMODB ID: Z6R9N

Calculation Name: 3WY8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WY8

Chain ID: A

ChEMBL ID:

UniProt ID: K7ZK39

Base Structure: X-ray

Registration Date: 2023-06-21

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2456196.124205
FMO2-HF: Nuclear repulsion	2375274.748499
FMO2-HF: Total energy	-80921.375707
FMO2-MP2: Total energy	-81155.259721

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:1:VAL)

Summations of interaction energy for fragment #1(A:1: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.
-8.521	-3.384	10.597	-7.254	-8.476	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.021

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	3	GLN	0	0.014	0.015	3.096	-3.214	0.841	0.174	-1.926	-2.303	0.001
4	A	4	SER	0	0.020	0.004	4.842	0.040	0.083	-0.001	-0.008	-0.033	0.000
5	A	5	GLU	-1	-0.790	-0.855	6.467	-1.607	-1.607	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.029	0.017	9.999	0.094	0.094	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.005	-0.005	13.181	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.020	0.012	12.736	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.920	0.974	15.885	0.236	0.236	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.889	0.939	15.756	0.447	0.447	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.012	0.008	13.373	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.043	0.009	17.415	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.863	0.952	18.863	0.241	0.241	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.030	-0.020	20.401	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.007	-0.004	23.387	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.016	-0.020	23.582	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.015	0.007	28.399	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.012	-0.011	27.919	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.112	0.063	31.216	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.062	-0.024	33.926	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.012	0.008	30.966	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.029	-0.016	29.899	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.023	0.021	24.851	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.019	-0.019	21.078	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.146	-0.054	19.718	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.010	0.018	16.497	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.073	0.030	18.489	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.005	-0.006	17.521	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.006	0.011	19.498	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.024	-0.013	20.523	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.008	-0.025	22.920	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.031	0.026	25.509	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.026	0.024	28.801	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.049	0.043	30.718	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.834	0.911	29.435	0.134	0.134	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.038	-0.036	29.394	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.022	0.007	25.874	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.020	-0.004	22.628	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.035	-0.024	19.490	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.041	0.000	19.841	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.027	0.019	19.087	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.043	0.020	20.952	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.851	0.888	18.955	0.233	0.233	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.044	-0.027	23.886	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.000	-0.013	27.283	0.012	0.012	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.841	-0.917	27.988	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.038	0.023	28.242	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.014	-0.014	29.211	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.017	-0.006	32.139	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.024	-0.007	34.267	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.021	-0.013	30.406	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.029	-0.021	29.622	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.013	0.005	31.779	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.015	-0.012	32.710	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.040	0.012	24.664	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.025	-0.007	27.609	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.007	0.011	20.697	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.004	-0.017	23.301	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.001	0.002	21.096	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.022	-0.023	18.495	0.020	0.020	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.057	-0.041	19.583	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.007	0.001	17.027	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.034	-0.022	19.150	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.067	0.041	21.804	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.056	-0.011	23.452	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.032	-0.009	23.660	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.019	0.002	22.467	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.035	0.008	22.078	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.035	0.028	26.764	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.927	0.952	27.079	0.124	0.124	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.003	0.001	27.154	0.013	0.013	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.067	0.031	29.158	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.006	0.011	30.068	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.912	0.965	31.851	0.121	0.121	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.011	-0.001	33.203	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.009	-0.010	28.932	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.019	0.011	29.504	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.052	0.014	27.989	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.006	0.023	26.629	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.060	0.015	29.795	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.016	0.006	29.014	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	TRP	0	-0.012	0.006	24.609	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.037	0.004	28.698	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.013	-0.004	31.630	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.053	-0.040	31.450	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.043	0.052	28.369	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.019	-0.015	26.521	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	MET	0	0.051	0.016	20.584	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.010	0.014	21.864	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.084	-0.064	22.656	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.685	-0.778	20.472	-0.213	-0.213	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.094	-0.062	20.451	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.021	0.005	22.354	0.023	0.023	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.008	-0.013	22.762	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.022	0.024	26.132	0.017	0.017	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.030	-0.013	27.877	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.043	-0.013	27.720	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.025	-0.032	31.062	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.002	-0.004	32.687	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.006	0.008	30.754	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.012	-0.021	34.099	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.034	0.023	36.680	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.023	-0.001	32.731	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.972	0.979	31.877	0.112	0.112	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.066	0.035	24.904	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.018	-0.014	26.145	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.867	-0.927	27.093	-0.139	-0.139	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.028	0.010	27.031	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.052	-0.046	22.644	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.009	0.020	22.381	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.046	-0.025	22.040	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.009	0.016	17.574	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.063	0.046	20.239	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.017	-0.015	19.689	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.006	0.001	19.102	0.031	0.031	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.020	0.001	20.634	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.058	-0.041	22.874	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.043	0.044	19.121	0.011	0.011	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.029	0.018	18.615	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.815	0.887	17.428	0.037	0.037	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.005	0.001	14.214	0.022	0.022	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.030	-0.002	13.403	0.038	0.038	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.014	-0.004	8.331	0.020	0.020	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.020	-0.026	7.822	0.023	0.023	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.842	0.916	4.706	1.527	1.646	-0.001	-0.007	-0.111	0.000
126	A	127	SER	0	-0.052	-0.028	6.821	0.442	0.442	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.039	-0.002	8.193	-0.359	-0.359	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.023	-0.003	10.798	0.130	0.130	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.049	-0.041	12.916	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.060	-0.008	12.104	0.054	0.054	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.017	-0.030	15.118	0.018	0.018	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.003	0.031	17.275	0.037	0.037	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.071	0.061	16.545	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.030	0.007	13.019	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.055	-0.031	9.599	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.067	0.012	15.527	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.019	0.024	17.242	0.019	0.019	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.837	-0.883	18.235	-0.240	-0.240	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.019	-0.007	14.690	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.029	0.013	11.498	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.837	0.921	9.127	0.572	0.572	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.025	-0.059	5.420	-0.168	-0.168	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.080	-0.014	4.009	-1.397	-1.122	-0.001	-0.119	-0.154	0.000
144	A	145	SER	0	0.030	0.011	1.991	-3.650	-4.320	8.737	-3.914	-4.152	-0.026
145	A	146	GLY	0	0.024	0.023	2.464	-1.688	-0.471	1.691	-1.267	-1.641	-0.016
146	A	147	THR	0	0.013	0.000	5.108	-0.319	-0.306	-0.001	-0.003	-0.008	0.000
147	A	148	ALA	0	-0.023	0.011	8.795	0.038	0.038	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.001	0.002	11.028	0.077	0.077	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.061	0.020	13.389	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.713	-0.804	15.608	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.041	-0.023	15.783	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.023	-0.006	16.347	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.010	-0.011	20.398	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.021	0.017	20.885	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.008	-0.007	21.906	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.003	-0.003	21.192	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.013	-0.006	21.278	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.000	0.007	16.827	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.008	-0.002	13.586	0.078	0.078	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.040	0.019	11.418	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.024	-0.007	5.901	0.095	0.095	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.028	0.005	4.166	-0.176	-0.091	-0.001	-0.010	-0.074	0.000
163	A	165	ASN	0	0.060	0.018	6.155	0.141	0.141	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.028	-0.016	8.270	0.171	0.171	0.000	0.000	0.000	0.000
165	A	167	THR	0	0.042	0.014	10.557	0.051	0.051	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.069	0.034	14.204	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.052	0.033	17.499	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.038	-0.023	12.804	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.010	-0.002	14.894	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.044	0.000	16.819	0.014	0.014	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.018	-0.009	14.383	0.012	0.012	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.048	-0.006	13.631	0.006	0.006	0.000	0.000	0.000	0.000
173	A	175	TRP	0	-0.005	-0.010	10.987	-0.173	-0.173	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.022	-0.030	10.895	0.148	0.148	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.027	0.011	10.627	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.029	-0.009	10.742	0.031	0.031	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.011	-0.009	6.725	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.052	0.030	7.809	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.009	0.009	10.303	0.037	0.037	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.085	-0.058	12.261	0.081	0.081	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.035	0.032	13.946	0.057	0.057	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.015	0.007	15.249	0.012	0.012	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.012	0.006	15.343	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.060	-0.044	15.357	0.050	0.050	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.064	0.020	14.143	0.022	0.022	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.019	-0.003	15.100	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.021	0.023	11.345	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.024	-0.046	14.075	0.052	0.052	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.019	-0.031	15.560	0.011	0.011	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.098	0.051	14.484	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	193	TYR	0	-0.060	-0.046	15.128	0.020	0.020	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.042	0.018	16.951	0.026	0.026	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.021	-0.024	16.734	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.067	-0.047	14.362	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.003	0.027	12.531	0.045	0.045	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.023	0.008	9.423	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.036	-0.023	8.301	0.050	0.050	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.016	0.019	8.998	0.047	0.047	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.060	0.011	10.616	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.060	0.032	13.377	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.034	-0.007	14.935	0.039	0.039	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.004	-0.010	17.718	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	205	TRP	0	0.000	-0.002	19.257	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.046	0.028	21.025	0.008	0.008	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.068	0.022	24.406	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.001	0.023	27.322	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.026	0.003	22.043	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.028	0.028	25.783	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.017	-0.017	26.966	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.037	-0.015	27.469	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.045	-0.039	25.459	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.004	-0.011	27.709	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	THR	0	0.019	0.017	30.856	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.014	0.010	29.044	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.010	-0.014	28.878	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.004	0.000	30.633	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.067	-0.028	33.731	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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