FMO DATABASE

FMODB ID: 6NL5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2455478.686034
FMO2-HF: Nuclear repulsion	2374557.542427
FMO2-HF: Total energy	-80921.143606
FMO2-MP2: Total energy	-81155.039327

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.
-6.141	-3.208	15.655	-8.958	-9.629	-0.034

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 : 0.034 / 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	-0.012	-0.003	2.915	-4.239	0.218	0.552	-2.206	-2.803	-0.007
4	A	4	SER	0	-0.005	-0.010	4.759	0.197	0.242	-0.001	-0.010	-0.034	0.000
5	A	5	GLU	-1	-0.802	-0.879	6.336	-1.742	-1.742	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.024	0.016	9.883	0.113	0.113	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.011	-0.003	13.069	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.011	0.009	12.607	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.943	0.975	15.763	0.271	0.271	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.879	0.938	15.525	0.448	0.448	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.006	0.012	13.188	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.037	0.007	17.246	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.835	0.940	18.660	0.249	0.249	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.031	-0.019	20.195	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.005	0.001	23.172	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.017	-0.021	23.498	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.023	0.015	28.230	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.015	-0.016	27.771	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.105	0.058	31.082	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.052	-0.019	33.812	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.001	0.012	30.906	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.027	-0.016	29.744	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.015	0.018	24.678	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.023	-0.018	21.021	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.147	-0.059	19.565	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.006	0.014	16.268	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.072	0.031	18.289	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.002	-0.002	17.452	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.010	0.016	19.320	0.036	0.036	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.027	-0.012	20.681	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.004	-0.019	22.908	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.034	0.034	25.486	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.029	0.027	28.910	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.040	0.021	30.812	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.832	0.918	29.304	0.131	0.131	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.028	-0.021	29.252	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.023	0.008	25.867	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.012	-0.001	22.400	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.034	-0.027	19.520	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.032	-0.002	19.647	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.029	0.018	18.998	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.044	0.020	20.795	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.829	0.874	18.938	0.169	0.169	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.043	-0.023	23.735	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.013	-0.006	27.141	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.849	-0.925	27.868	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.042	0.025	28.144	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.010	-0.013	29.138	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.016	-0.005	32.049	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.031	-0.010	34.143	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.016	-0.015	30.246	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.031	-0.021	29.480	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.005	-0.004	31.618	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.007	0.006	32.521	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.031	0.005	24.462	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.021	-0.007	27.387	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.003	0.009	20.567	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.003	-0.016	23.025	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.003	0.003	20.932	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.023	-0.022	18.341	0.017	0.017	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.068	-0.037	19.422	0.015	0.015	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.004	-0.003	16.866	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.043	-0.018	19.075	0.017	0.017	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.077	0.044	21.721	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.056	-0.014	23.359	0.014	0.014	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.029	-0.010	23.498	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.023	0.005	22.317	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.026	0.002	21.863	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.031	0.025	26.622	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.935	0.956	26.909	0.120	0.120	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.004	0.000	26.927	0.013	0.013	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.040	0.020	28.963	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.005	-0.004	29.829	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.929	0.973	31.651	0.110	0.110	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.005	0.002	32.992	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.008	-0.011	28.732	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.015	0.012	29.323	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.054	0.014	27.826	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.005	0.021	26.513	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.055	0.019	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.013	0.002	28.933	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	TRP	0	-0.014	0.006	24.512	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.043	0.006	28.591	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.024	-0.013	31.510	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.051	-0.036	31.499	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.041	0.051	28.286	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.016	-0.015	26.491	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	MET	0	0.052	0.014	20.523	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.016	0.013	21.795	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.079	-0.059	22.569	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.672	-0.785	20.594	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.094	-0.066	20.269	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.019	0.005	22.200	0.020	0.020	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.012	-0.014	22.774	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.029	0.030	25.936	0.015	0.015	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.014	-0.005	27.779	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.067	-0.030	27.642	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.003	-0.007	30.878	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.014	-0.013	32.513	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.011	0.019	30.565	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.017	-0.020	33.936	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.023	0.015	36.528	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.008	0.003	32.457	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.984	0.985	31.672	0.111	0.111	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.068	0.037	24.756	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.025	-0.016	26.011	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.873	-0.939	26.979	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.046	0.000	26.904	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.051	-0.040	22.472	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.007	0.015	22.265	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.044	-0.031	21.908	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.000	0.013	17.714	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.076	0.052	20.126	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.021	-0.014	19.830	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.007	0.003	19.285	0.030	0.030	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.020	0.001	20.740	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.057	-0.038	22.942	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.047	0.048	19.194	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.029	0.020	18.603	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.804	0.886	17.368	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.005	0.004	14.205	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.033	-0.004	13.405	0.029	0.029	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.028	0.005	8.325	0.095	0.095	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.028	-0.036	7.896	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.896	0.957	4.783	1.554	1.657	-0.001	-0.005	-0.097	0.000
126	A	127	SER	0	-0.064	-0.037	6.815	0.335	0.335	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.049	0.003	8.092	-0.344	-0.344	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.017	-0.007	10.593	0.139	0.139	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.042	-0.037	12.702	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.066	-0.010	12.008	0.061	0.061	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.011	-0.033	14.996	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.003	0.033	17.204	0.033	0.033	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.065	0.056	16.554	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.042	0.009	12.999	0.013	0.013	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.067	-0.038	9.602	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.070	0.013	15.446	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.006	0.018	17.159	0.018	0.018	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.788	-0.872	18.218	-0.235	-0.235	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.003	-0.019	14.469	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.028	0.010	11.237	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.867	0.937	8.985	0.582	0.582	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.030	-0.053	5.252	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.075	-0.006	3.814	-1.355	-1.050	-0.001	-0.123	-0.181	0.000
144	A	145	SER	0	-0.004	0.001	1.697	-0.124	-3.643	13.236	-5.016	-4.701	-0.008
145	A	146	GLY	0	0.049	0.030	2.418	-1.815	-0.368	1.872	-1.585	-1.734	-0.019
146	A	147	THR	0	-0.016	-0.006	5.084	-0.331	-0.313	-0.001	-0.004	-0.013	0.000
147	A	148	ALA	0	-0.022	-0.001	8.803	0.084	0.084	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.003	0.004	11.021	0.049	0.049	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.055	0.019	13.444	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.695	-0.796	15.692	0.101	0.101	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.041	-0.021	15.885	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.032	-0.013	16.747	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.011	-0.024	20.477	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.020	0.017	20.926	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.003	-0.003	21.954	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.005	0.003	21.207	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.004	0.001	21.295	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.021	-0.016	16.743	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.031	0.008	13.548	0.067	0.067	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.040	0.020	11.408	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.021	-0.005	5.559	0.082	0.082	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.036	0.011	4.295	-0.259	-0.182	-0.001	-0.009	-0.066	0.000
163	A	165	ASN	0	0.069	0.022	6.178	0.066	0.066	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.031	-0.025	8.257	0.082	0.082	0.000	0.000	0.000	0.000
165	A	167	THR	0	0.047	0.019	10.493	0.058	0.058	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.063	0.023	14.159	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.048	0.031	17.428	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.036	-0.016	12.651	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.020	0.005	14.730	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.037	-0.003	16.673	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.016	-0.007	14.176	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.044	-0.007	13.620	0.016	0.016	0.000	0.000	0.000	0.000
173	A	175	TRP	0	0.000	-0.003	10.948	-0.155	-0.155	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.020	-0.030	11.150	0.122	0.122	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.028	0.012	10.817	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.034	-0.013	10.685	0.017	0.017	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.016	-0.005	6.660	-0.105	-0.105	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.054	0.032	7.740	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.002	0.007	10.209	0.053	0.053	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.091	-0.064	12.169	0.088	0.088	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.039	0.035	13.832	0.055	0.055	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.019	0.006	15.144	0.015	0.015	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.006	0.010	15.547	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.055	-0.033	15.464	0.052	0.052	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.064	0.022	13.999	0.025	0.025	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.014	-0.004	14.935	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.012	0.022	11.205	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.020	-0.024	13.937	0.036	0.036	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.011	-0.023	15.503	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.097	0.049	14.465	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	193	TYR	0	-0.073	-0.045	15.148	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.055	0.026	17.047	0.030	0.030	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.027	-0.031	16.782	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.062	-0.035	13.929	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.021	0.013	13.370	0.040	0.040	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.025	0.013	9.554	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.034	-0.022	8.438	0.162	0.162	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.009	0.023	9.025	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.052	0.006	10.593	0.014	0.014	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.054	0.027	13.345	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.030	-0.004	14.843	0.040	0.040	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.004	-0.011	17.602	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	205	TRP	0	-0.002	-0.004	19.125	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.051	0.024	20.885	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.058	0.018	24.280	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.007	0.011	27.237	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.022	0.005	21.762	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.024	0.021	25.629	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.014	-0.009	26.847	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.031	-0.008	27.345	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.046	-0.049	25.531	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.002	-0.009	27.621	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.012	0.007	30.858	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.034	0.039	28.945	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.015	-0.016	28.983	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.002	-0.003	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.075	-0.032	33.777	0.003	0.003	0.000	0.000	0.000	0.000

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