FMO DATABASE

FMODB ID: 148MZ

Calculation Name: 1YNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5I6E6

Base Structure: X-ray

Registration Date: 2023-06-19

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3171625.292447
FMO2-HF: Nuclear repulsion	3074168.258843
FMO2-HF: Total energy	-97457.033604
FMO2-MP2: Total energy	-97745.620583

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
2.345	4.46	-0.011	-1.029	-1.076	0.005

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.036

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	9	LYS	1	0.897	0.936	3.819	2.235	4.032	-0.012	-0.941	-0.844	0.005
4	A	10	THR	0	-0.023	-0.038	6.511	0.217	0.217	0.000	0.000	0.000	0.000
5	A	11	ALA	0	0.051	0.053	10.222	0.104	0.104	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.944	0.969	13.346	0.297	0.297	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.863	-0.937	16.385	-0.339	-0.339	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.071	-0.019	17.038	0.030	0.030	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.024	-0.001	13.316	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.944	0.995	18.829	0.275	0.275	0.000	0.000	0.000	0.000
11	A	17	ASN	0	-0.032	-0.040	22.059	0.016	0.016	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.810	-0.899	21.110	-0.361	-0.361	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.980	0.976	22.055	0.214	0.214	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.847	-0.913	20.410	-0.390	-0.390	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.029	0.010	16.461	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.008	-0.007	19.383	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.861	-0.936	21.781	-0.260	-0.260	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.743	0.848	16.600	0.524	0.524	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.028	-0.027	15.080	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.836	-0.908	19.807	-0.212	-0.212	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.087	-0.042	22.227	0.045	0.045	0.000	0.000	0.000	0.000
22	A	28	TRP	0	0.078	0.018	18.472	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.846	0.952	19.328	0.158	0.158	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.907	-0.944	21.092	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.042	-0.045	16.750	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.055	0.028	12.691	0.016	0.016	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.817	-0.902	11.958	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.039	0.024	12.643	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.038	-0.015	14.625	0.011	0.011	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.806	-0.908	8.276	-1.424	-1.424	0.000	0.000	0.000	0.000
31	A	37	TRP	0	-0.041	-0.016	10.233	0.048	0.048	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.030	0.001	11.836	0.026	0.026	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.019	0.027	10.902	0.050	0.050	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.068	-0.054	7.981	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.139	-0.061	10.135	0.062	0.062	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.016	0.003	13.141	0.063	0.063	0.000	0.000	0.000	0.000
37	A	43	HIS	0	-0.017	-0.001	14.989	0.017	0.017	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.006	0.003	15.994	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.065	0.003	15.558	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.925	-0.950	19.004	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.895	-0.951	21.663	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.057	-0.024	18.315	0.001	0.001	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.880	0.965	22.972	0.112	0.112	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.043	-0.038	26.095	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.002	-0.002	20.562	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.963	1.002	23.973	0.172	0.172	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.032	-0.016	22.113	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.008	0.006	23.830	0.013	0.013	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.013	-0.008	24.066	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.064	-0.025	23.834	0.025	0.025	0.000	0.000	0.000	0.000
51	A	57	SER	0	0.002	-0.028	26.281	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.024	-0.002	27.918	0.014	0.014	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.015	0.014	25.840	0.015	0.015	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.791	0.900	22.011	0.240	0.240	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.033	0.004	20.650	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.830	-0.932	20.527	-0.369	-0.369	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.001	0.005	18.989	0.024	0.024	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.012	-0.005	20.788	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.005	-0.001	18.389	0.018	0.018	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.053	-0.038	21.499	0.019	0.019	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.048	0.024	19.722	0.000	0.000	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.000	0.003	23.223	0.016	0.016	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.016	0.007	23.283	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	70	PHE	0	-0.017	-0.032	25.709	0.009	0.009	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.001	0.001	22.426	0.006	0.006	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.847	0.929	24.063	0.134	0.134	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.884	-0.950	29.796	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.063	-0.018	28.910	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.005	-0.023	25.935	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.866	-0.900	21.240	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.014	-0.001	22.664	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	78	HIS	1	0.835	0.904	17.331	0.306	0.306	0.000	0.000	0.000	0.000
73	A	79	ASN	0	0.043	0.038	19.452	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.018	0.005	14.878	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.044	-0.012	16.568	0.026	0.026	0.000	0.000	0.000	0.000
76	A	82	VAL	0	-0.017	-0.017	16.017	-0.092	-0.092	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.826	0.907	15.701	0.527	0.527	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.010	0.018	15.886	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.019	0.000	14.826	0.063	0.063	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.023	0.018	17.599	0.013	0.013	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.018	-0.012	16.856	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.929	0.970	17.615	0.209	0.209	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.857	0.930	12.494	0.423	0.423	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.010	0.004	18.675	0.040	0.040	0.000	0.000	0.000	0.000
85	A	91	PHE	0	0.012	0.008	19.505	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	92	ASN	0	0.003	0.005	19.671	0.038	0.038	0.000	0.000	0.000	0.000
87	A	93	GLN	0	0.024	0.017	21.711	0.023	0.023	0.000	0.000	0.000	0.000
88	A	94	ILE	0	0.040	0.021	19.294	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.787	-0.885	22.539	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.878	0.952	26.015	0.168	0.168	0.000	0.000	0.000	0.000
91	A	97	HIS	1	0.878	0.955	29.040	0.163	0.163	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.075	0.034	33.003	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.034	0.008	35.179	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.003	0.002	36.764	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	HIS	0	0.027	0.018	30.790	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.027	-0.043	29.104	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.041	-0.011	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.943	-0.972	36.000	-0.101	-0.101	0.000	0.000	0.000	0.000
99	A	105	MET	0	0.009	0.013	30.625	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	TRP	0	-0.119	-0.106	27.961	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.854	0.943	33.936	0.082	0.082	0.000	0.000	0.000	0.000
102	A	108	PHE	0	-0.003	0.017	34.268	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.861	-0.943	38.219	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.789	-0.890	41.104	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.003	-0.011	43.495	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.045	0.012	35.557	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.003	0.009	39.095	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.839	0.894	40.267	0.046	0.046	0.000	0.000	0.000	0.000
109	A	115	ILE	0	-0.019	0.006	39.072	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.047	0.010	34.706	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.860	0.917	38.257	0.071	0.071	0.000	0.000	0.000	0.000
112	A	118	HIS	1	0.854	0.939	40.668	0.058	0.058	0.000	0.000	0.000	0.000
113	A	119	PHE	0	-0.009	0.016	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	120	THR	0	-0.039	-0.040	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.071	0.019	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.878	-0.902	39.139	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.017	-0.007	42.330	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	PRO	0	0.031	0.011	44.254	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.028	-0.014	44.460	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.089	-0.081	44.455	0.001	0.001	0.000	0.000	0.000	0.000
121	A	127	HIS	0	0.039	0.018	47.927	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.008	-0.008	48.532	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.027	-0.019	48.658	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.047	0.029	43.475	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.826	0.899	37.776	0.064	0.064	0.000	0.000	0.000	0.000
126	A	132	ASP	-1	-0.849	-0.931	40.231	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	133	LYS	1	1.001	1.007	42.472	0.056	0.056	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.825	0.879	42.477	0.083	0.083	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.788	0.917	34.883	0.088	0.088	0.000	0.000	0.000	0.000
130	A	136	MET	0	0.006	0.043	40.516	0.003	0.003	0.000	0.000	0.000	0.000
131	A	137	PHE	0	-0.068	-0.040	34.937	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	138	MET	0	0.067	0.035	34.139	0.003	0.003	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.029	-0.007	36.612	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.843	-0.910	38.231	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	141	PHE	0	-0.034	0.000	39.201	0.001	0.001	0.000	0.000	0.000	0.000
136	A	142	SER	0	0.063	0.039	41.926	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.049	0.006	37.718	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.923	-0.948	40.361	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.706	-0.836	40.934	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.066	-0.040	36.994	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	147	ASN	0	0.023	0.004	36.370	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.009	0.022	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.004	-0.009	33.407	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.010	-0.014	30.945	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	151	ASN	0	-0.008	-0.018	31.864	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	TRP	0	-0.028	-0.005	31.108	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.010	-0.012	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.842	-0.932	27.202	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.905	0.966	28.705	0.055	0.055	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.026	-0.009	29.798	0.007	0.007	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.840	0.919	21.858	0.076	0.076	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.084	0.025	22.876	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.000	0.021	24.441	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.001	-0.005	25.706	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.022	-0.002	18.983	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.008	-0.029	21.155	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.711	-0.799	22.494	-0.162	-0.162	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.066	-0.037	22.247	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.000	0.000	17.166	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.932	0.971	19.496	0.206	0.206	0.000	0.000	0.000	0.000
161	A	167	GLY	0	-0.011	0.014	20.719	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.806	0.837	24.461	0.135	0.135	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.018	0.006	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.868	-0.926	25.936	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.014	-0.008	24.559	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	172	ALA	0	-0.044	0.013	22.760	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.027	-0.017	18.180	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.836	-0.920	16.390	-0.299	-0.299	0.000	0.000	0.000	0.000
169	A	175	TRP	0	0.038	0.008	9.660	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.008	0.006	12.452	0.076	0.076	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.016	0.015	11.363	-0.203	-0.203	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.041	-0.010	10.884	0.201	0.201	0.000	0.000	0.000	0.000
173	A	179	ALA	0	0.044	0.007	11.525	-0.218	-0.218	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.004	0.021	13.575	0.083	0.083	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.852	0.925	15.349	0.370	0.370	0.000	0.000	0.000	0.000
176	A	182	VAL	0	-0.036	-0.031	16.884	0.056	0.056	0.000	0.000	0.000	0.000
177	A	183	SER	0	0.026	0.003	19.243	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	184	ASN	0	-0.003	0.002	18.840	0.016	0.016	0.000	0.000	0.000	0.000
179	A	185	ASN	0	0.009	0.011	14.266	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	ALA	0	-0.029	0.010	14.275	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.908	0.952	6.143	1.185	1.185	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.006	-0.007	8.140	0.008	0.008	0.000	0.000	0.000	0.000
183	A	189	ILE	0	-0.056	-0.028	3.580	-0.771	-0.620	0.002	-0.076	-0.077	0.000
184	A	190	LEU	0	0.015	0.012	6.877	0.565	0.565	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.905	0.961	5.225	1.133	1.133	0.000	0.000	0.000	0.000
186	A	192	ASN	0	0.065	0.034	8.808	0.235	0.235	0.000	0.000	0.000	0.000
187	A	193	ILE	0	0.003	-0.001	11.738	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.005	-0.014	14.217	0.049	0.049	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.845	-0.929	8.074	-0.852	-0.852	0.000	0.000	0.000	0.000
190	A	196	VAL	0	-0.038	-0.019	11.172	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.046	-0.026	12.813	0.059	0.059	0.000	0.000	0.000	0.000
192	A	198	GLN	0	0.027	0.017	13.174	0.041	0.041	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.010	-0.018	11.555	0.041	0.041	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.017	-0.064	13.662	0.015	0.015	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.050	0.030	16.673	0.028	0.028	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.040	-0.007	16.384	0.052	0.052	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.009	0.014	18.679	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.853	-0.906	21.202	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.022	-0.008	24.640	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	206	SER	0	0.011	-0.010	27.170	0.007	0.007	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.007	0.004	29.218	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.019	-0.028	28.722	0.006	0.006	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.052	0.000	29.747	0.003	0.003	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.856	0.946	29.276	0.125	0.125	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.088	0.039	33.088	0.004	0.004	0.000	0.000	0.000	0.000
206	A	212	SER	0	-0.042	-0.003	28.921	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.019	0.006	28.456	0.006	0.006	0.000	0.000	0.000	0.000
208	A	214	ASN	0	-0.018	-0.014	25.086	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	215	PHE	0	0.003	-0.001	23.605	0.014	0.014	0.000	0.000	0.000	0.000
210	A	216	GLY	0	0.084	0.046	21.512	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	217	ARG	1	0.758	0.871	16.139	0.221	0.221	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.027	-0.012	19.426	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.050	-0.018	21.640	0.022	0.022	0.000	0.000	0.000	0.000
214	A	220	ILE	0	0.023	0.017	24.797	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	221	GLN	0	-0.021	-0.024	27.963	0.018	0.018	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.837	0.951	30.662	0.089	0.089	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.794	0.904	31.417	0.146	0.146	0.000	0.000	0.000	0.000
218	A	224	GLY	0	0.049	0.016	32.619	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	225	GLY	0	-0.046	-0.008	34.183	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.743	-0.876	35.254	-0.128	-0.128	0.000	0.000	0.000	0.000
221	A	227	ASN	0	0.005	-0.006	37.022	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.038	-0.043	39.121	0.004	0.004	0.000	0.000	0.000	0.000
223	A	229	ARG	1	0.869	0.932	37.372	0.122	0.122	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.690	-0.823	40.330	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	231	THR	0	-0.010	-0.010	35.319	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.035	-0.017	35.950	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	233	ASN	0	0.000	-0.010	36.552	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.023	0.031	33.693	0.001	0.001	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.017	0.020	30.887	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	GLN	0	-0.054	-0.062	27.470	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.059	0.029	24.348	0.007	0.007	0.000	0.000	0.000	0.000
232	A	238	LYS	1	0.817	0.887	22.761	0.214	0.214	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.067	0.047	16.183	0.020	0.020	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.706	-0.809	16.343	-0.445	-0.445	0.000	0.000	0.000	0.000
235	A	241	PRO	0	-0.011	-0.011	14.463	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	242	THR	0	0.001	-0.020	12.377	-0.116	-0.116	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.809	-0.865	11.309	-0.409	-0.409	0.000	0.000	0.000	0.000
238	A	244	LEU	0	0.007	-0.008	8.655	0.009	0.009	0.000	0.000	0.000	0.000
239	A	245	PHE	0	-0.066	-0.041	6.984	-0.396	-0.396	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.824	-0.911	5.858	-1.086	-1.086	0.000	0.000	0.000	0.000
241	A	247	ILE	0	-0.038	0.025	3.922	0.851	1.018	-0.001	-0.012	-0.155	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)