FMO DATABASE

FMODB ID: GNZJ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3168969.424476
FMO2-HF: Nuclear repulsion	3071511.249945
FMO2-HF: Total energy	-97458.17453
FMO2-MP2: Total energy	-97746.587998

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.
1.302	3.657	0.062	-1.16	-1.258	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 : 0.071 / q_NPA : 0.037

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	0.887	0.938	3.843	2.310	3.922	-0.001	-0.835	-0.776	0.004
4	A	10	THR	0	-0.034	-0.036	6.437	0.268	0.268	0.000	0.000	0.000	0.000
5	A	11	ALA	0	0.038	0.029	10.181	0.040	0.040	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.936	0.966	13.376	0.385	0.385	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.830	-0.930	16.364	-0.376	-0.376	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.049	-0.005	17.031	0.033	0.033	0.000	0.000	0.000	0.000
9	A	15	PHE	0	0.021	0.002	12.888	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.872	0.939	18.482	0.320	0.320	0.000	0.000	0.000	0.000
11	A	17	ASN	0	-0.053	-0.051	21.523	0.027	0.027	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.810	-0.911	20.411	-0.362	-0.362	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.987	0.988	21.369	0.215	0.215	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.792	-0.871	20.413	-0.393	-0.393	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.010	0.004	15.738	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.001	-0.005	19.103	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.876	-0.944	21.560	-0.264	-0.264	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.759	0.866	16.678	0.543	0.543	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.000	-0.012	14.666	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.833	-0.911	19.644	-0.199	-0.199	0.000	0.000	0.000	0.000
21	A	27	ASN	0	-0.077	-0.051	22.470	0.036	0.036	0.000	0.000	0.000	0.000
22	A	28	TRP	0	0.032	0.006	18.107	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.857	0.949	18.922	0.151	0.151	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.892	-0.929	21.177	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.078	-0.061	16.359	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.059	0.031	12.392	0.020	0.020	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.822	-0.898	11.557	-0.663	-0.663	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.047	0.022	12.224	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.030	-0.013	14.235	0.027	0.027	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.810	-0.903	7.622	-1.617	-1.617	0.000	0.000	0.000	0.000
31	A	37	TRP	0	-0.032	-0.026	10.122	0.061	0.061	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.001	-0.002	11.810	0.049	0.049	0.000	0.000	0.000	0.000
33	A	39	VAL	0	0.030	0.021	10.834	0.058	0.058	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.078	-0.044	7.817	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.114	-0.057	10.139	0.089	0.089	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.011	0.006	13.252	0.054	0.054	0.000	0.000	0.000	0.000
37	A	43	HIS	0	-0.034	-0.004	15.042	0.025	0.025	0.000	0.000	0.000	0.000
38	A	44	ASN	0	0.012	-0.008	16.008	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.028	0.001	14.945	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.901	-0.943	18.695	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.884	-0.933	21.591	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.055	-0.022	18.364	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.823	0.930	22.947	0.084	0.084	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.033	-0.032	25.688	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.005	0.000	20.580	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.900	0.973	23.999	0.163	0.163	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.025	-0.023	21.811	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.002	0.006	23.411	0.004	0.004	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.005	-0.002	23.428	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.058	-0.013	22.913	0.025	0.025	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.014	-0.033	25.868	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.017	-0.001	27.651	0.011	0.011	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.014	0.016	25.267	0.014	0.014	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.783	0.886	21.766	0.196	0.196	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.030	0.004	20.096	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.786	-0.894	19.729	-0.345	-0.345	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.006	-0.003	18.520	0.012	0.012	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.001	0.006	20.305	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.017	0.011	18.311	0.013	0.013	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.005	-0.008	21.242	0.024	0.024	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.067	0.031	19.303	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.021	-0.006	22.771	0.018	0.018	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.020	0.023	23.176	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.014	-0.026	25.409	0.009	0.009	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.013	0.001	23.047	0.004	0.004	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.832	0.912	24.194	0.098	0.098	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.880	-0.939	30.054	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.037	-0.009	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.017	-0.019	26.005	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.822	-0.894	21.285	-0.113	-0.113	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.011	-0.003	21.840	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	78	HIS	1	0.826	0.891	17.312	0.246	0.246	0.000	0.000	0.000	0.000
73	A	79	ASN	0	0.012	0.014	19.398	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.015	0.004	14.430	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	81	GLN	0	-0.055	-0.036	16.049	0.006	0.006	0.000	0.000	0.000	0.000
76	A	82	VAL	0	-0.005	-0.006	15.220	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.763	0.867	15.363	0.483	0.483	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.040	0.034	15.185	-0.076	-0.076	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.018	0.004	14.661	0.067	0.067	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.001	0.011	17.318	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.005	-0.009	17.022	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.927	0.965	18.308	0.237	0.237	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.869	0.927	11.608	0.444	0.444	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.019	-0.015	17.978	0.038	0.038	0.000	0.000	0.000	0.000
85	A	91	PHE	0	-0.002	0.010	18.780	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	92	ASN	0	0.030	0.020	18.886	0.041	0.041	0.000	0.000	0.000	0.000
87	A	93	GLN	0	-0.012	-0.008	20.999	0.031	0.031	0.000	0.000	0.000	0.000
88	A	94	ILE	0	0.035	0.029	18.878	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.791	-0.878	22.074	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.880	0.931	25.682	0.145	0.145	0.000	0.000	0.000	0.000
91	A	97	HIS	1	0.869	0.948	28.810	0.134	0.134	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.087	0.030	32.722	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.000	-0.008	34.554	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.023	0.013	36.438	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	HIS	0	0.015	0.012	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.027	-0.044	28.868	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.042	-0.017	33.571	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.935	-0.974	34.994	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	105	MET	0	0.011	0.017	29.812	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	TRP	0	-0.101	-0.095	27.575	0.003	0.003	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.866	0.955	33.494	0.056	0.056	0.000	0.000	0.000	0.000
102	A	108	PHE	0	-0.014	0.001	34.053	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.837	-0.921	38.138	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.815	-0.911	40.841	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.021	0.011	43.026	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.047	0.021	35.176	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	LEU	0	-0.029	-0.004	38.809	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.797	0.872	40.089	0.031	0.031	0.000	0.000	0.000	0.000
109	A	115	ILE	0	-0.008	0.018	38.274	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.046	0.005	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.873	0.915	37.459	0.056	0.056	0.000	0.000	0.000	0.000
112	A	118	HIS	1	0.852	0.945	39.941	0.045	0.045	0.000	0.000	0.000	0.000
113	A	119	PHE	0	-0.025	0.013	31.744	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	120	THR	0	-0.029	-0.029	34.505	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.068	0.023	37.074	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.854	-0.896	38.452	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.017	-0.002	41.708	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	PRO	0	0.036	0.016	43.646	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.040	-0.019	44.136	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.061	-0.069	43.934	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	HIS	0	0.038	0.024	47.495	0.002	0.002	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.021	-0.010	48.045	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.018	-0.021	47.619	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.022	0.023	42.575	0.001	0.001	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.817	0.896	36.846	0.054	0.054	0.000	0.000	0.000	0.000
126	A	132	ASP	-1	-0.821	-0.909	39.858	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.991	1.002	41.854	0.049	0.049	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.812	0.874	41.918	0.075	0.075	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.797	0.909	34.375	0.075	0.075	0.000	0.000	0.000	0.000
130	A	136	MET	0	-0.005	0.024	40.026	0.003	0.003	0.000	0.000	0.000	0.000
131	A	137	PHE	0	-0.053	-0.039	33.859	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	138	MET	0	0.029	0.005	33.647	0.003	0.003	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.017	-0.003	36.119	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.749	-0.871	38.043	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	141	PHE	0	-0.049	-0.011	38.527	0.001	0.001	0.000	0.000	0.000	0.000
136	A	142	SER	0	0.078	0.043	41.518	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.019	-0.011	37.378	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.917	-0.947	40.066	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.709	-0.831	40.523	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	146	GLN	0	-0.040	-0.029	36.648	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	147	ASN	0	0.036	0.018	35.912	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.019	0.024	36.287	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.004	-0.004	32.826	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.018	-0.006	30.755	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	ASN	0	-0.002	-0.016	31.500	0.004	0.004	0.000	0.000	0.000	0.000
146	A	152	TRP	0	-0.031	-0.013	30.926	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.010	-0.018	28.484	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.824	-0.912	26.753	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.876	0.950	28.715	0.029	0.029	0.000	0.000	0.000	0.000
150	A	156	ASN	0	0.000	0.004	29.835	0.007	0.007	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.791	0.894	21.272	0.020	0.020	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.070	0.014	22.730	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.008	0.028	24.025	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.002	0.000	25.456	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.010	0.005	18.668	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	162	THR	0	0.001	-0.024	20.885	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.703	-0.808	22.236	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	164	ILE	0	-0.054	-0.033	21.740	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.001	0.002	16.428	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.872	0.936	18.871	0.136	0.136	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.002	0.015	20.444	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.787	0.840	23.872	0.093	0.093	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.037	0.020	26.344	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.866	-0.931	25.568	-0.123	-0.123	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.004	0.006	24.203	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	172	ALA	0	-0.035	0.007	22.448	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.031	-0.006	17.394	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.797	-0.904	16.116	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	175	TRP	0	0.032	0.016	9.343	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	176	VAL	0	-0.018	-0.011	11.703	0.059	0.059	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.018	0.020	10.515	-0.196	-0.196	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.025	-0.007	10.330	0.191	0.191	0.000	0.000	0.000	0.000
173	A	179	ALA	0	0.044	0.008	10.913	-0.251	-0.251	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.000	0.013	13.310	0.098	0.098	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.855	0.925	15.244	0.381	0.381	0.000	0.000	0.000	0.000
176	A	182	VAL	0	-0.028	-0.027	17.041	0.061	0.061	0.000	0.000	0.000	0.000
177	A	183	SER	0	0.019	-0.001	18.785	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	184	ASN	0	0.023	0.012	18.999	0.025	0.025	0.000	0.000	0.000	0.000
179	A	185	ASN	0	-0.026	-0.007	14.498	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.007	0.040	13.733	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.852	0.907	6.342	1.427	1.427	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.003	-0.003	7.953	0.004	0.004	0.000	0.000	0.000	0.000
183	A	189	ILE	0	-0.046	-0.013	3.093	-1.308	-0.851	0.058	-0.249	-0.266	0.001
184	A	190	LEU	0	0.020	0.019	6.196	0.673	0.673	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.875	0.938	5.061	0.486	0.486	0.000	0.000	0.000	0.000
186	A	192	ASN	0	0.074	0.038	8.135	0.170	0.170	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.043	-0.019	11.123	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.010	-0.022	13.984	0.027	0.027	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.806	-0.894	7.722	-0.281	-0.281	0.000	0.000	0.000	0.000
190	A	196	VAL	0	-0.033	-0.013	10.948	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.026	-0.010	12.710	0.035	0.035	0.000	0.000	0.000	0.000
192	A	198	GLN	0	0.034	0.024	13.264	0.023	0.023	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.009	-0.009	11.147	0.052	0.052	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.015	-0.064	12.573	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.045	0.022	16.112	0.016	0.016	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.036	-0.013	15.940	0.047	0.047	0.000	0.000	0.000	0.000
197	A	203	GLY	0	-0.005	-0.006	18.086	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.845	-0.883	20.848	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.007	-0.010	24.146	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	206	SER	0	-0.010	-0.025	26.903	0.004	0.004	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.009	0.003	29.226	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	208	SER	0	0.005	-0.005	27.954	0.006	0.006	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.056	0.008	29.399	0.002	0.002	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.845	0.927	28.685	0.111	0.111	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.067	0.043	32.615	0.003	0.003	0.000	0.000	0.000	0.000
206	A	212	SER	0	-0.044	-0.014	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.023	0.014	28.018	0.005	0.005	0.000	0.000	0.000	0.000
208	A	214	ASN	0	-0.034	-0.020	24.735	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	215	PHE	0	0.019	-0.016	22.752	0.013	0.013	0.000	0.000	0.000	0.000
210	A	216	GLY	0	0.058	0.040	20.579	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	217	ARG	1	0.791	0.875	15.448	0.162	0.162	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.044	-0.016	18.834	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.058	-0.020	21.083	0.025	0.025	0.000	0.000	0.000	0.000
214	A	220	ILE	0	0.015	0.005	24.249	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	221	GLN	0	-0.014	-0.014	27.299	0.014	0.014	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.839	0.936	30.131	0.078	0.078	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.824	0.924	30.738	0.133	0.133	0.000	0.000	0.000	0.000
218	A	224	GLY	0	0.013	0.007	31.545	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.001	-0.020	33.789	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.789	-0.883	34.290	-0.121	-0.121	0.000	0.000	0.000	0.000
221	A	227	ASN	0	0.010	-0.008	36.088	0.000	0.000	0.000	0.000	0.000	0.000
222	A	228	GLY	0	0.015	0.005	38.717	0.005	0.005	0.000	0.000	0.000	0.000
223	A	229	ARG	1	0.817	0.900	36.327	0.117	0.117	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.676	-0.818	39.640	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	231	THR	0	-0.007	-0.004	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.035	-0.016	35.342	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	233	ASN	0	0.006	0.006	36.196	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.043	0.022	33.289	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.023	0.020	30.440	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	GLN	0	-0.068	-0.067	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.054	0.034	23.896	0.007	0.007	0.000	0.000	0.000	0.000
232	A	238	LYS	1	0.855	0.902	22.201	0.189	0.189	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.065	0.042	15.681	0.026	0.026	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.711	-0.813	15.370	-0.455	-0.455	0.000	0.000	0.000	0.000
235	A	241	PRO	0	-0.009	0.001	13.847	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	242	THR	0	0.004	-0.024	11.509	-0.113	-0.113	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.798	-0.856	10.365	-0.367	-0.367	0.000	0.000	0.000	0.000
238	A	244	LEU	0	0.030	0.017	8.073	0.006	0.006	0.000	0.000	0.000	0.000
239	A	245	PHE	0	-0.043	-0.030	6.237	-0.327	-0.327	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.806	-0.878	5.228	-1.384	-1.384	0.000	0.000	0.000	0.000
241	A	247	ILE	0	-0.029	0.011	3.222	0.484	0.770	0.005	-0.076	-0.216	0.000

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