FMO DATABASE

FMODB ID: R8Y78

Calculation Name: 1WOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RZ04

Base Structure: X-ray

Registration Date: 2023-09-22

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4318045.508411
FMO2-HF: Nuclear repulsion	4205090.244949
FMO2-HF: Total energy	-112955.263462
FMO2-MP2: Total energy	-113288.222176

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
-0.039	1.262	-0.006	-0.722	-0.573	0.004

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.024

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	5	ALA	0	0.042	0.019	3.836	-0.478	0.823	-0.006	-0.722	-0.573	0.004
4	A	6	HIS	0	-0.016	-0.011	6.537	0.529	0.529	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.016	0.020	9.956	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.008	-0.021	12.924	0.051	0.051	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.024	0.015	15.764	0.024	0.024	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.011	0.016	13.909	0.067	0.067	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.024	0.007	13.549	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.003	-0.010	14.299	0.043	0.043	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.010	0.007	16.426	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.009	-0.008	16.422	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.035	-0.012	17.771	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.029	0.002	16.280	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.819	0.904	10.730	0.880	0.880	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.017	0.025	13.226	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.010	0.003	14.178	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.005	-0.003	16.184	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.028	-0.012	19.641	0.030	0.030	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.019	0.014	22.538	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.019	0.013	26.333	0.007	0.007	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.922	-0.961	28.552	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.022	-0.014	26.786	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.979	-0.985	26.376	0.032	0.032	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.044	-0.032	22.089	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.000	-0.013	22.315	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.018	-0.001	20.036	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.791	-0.855	20.228	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.007	0.002	20.655	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.001	-0.002	21.165	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.020	0.003	22.584	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.016	0.006	24.226	0.009	0.009	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.010	0.008	27.199	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.003	-0.017	28.733	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.016	0.021	31.012	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.018	-0.030	33.222	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.735	-0.861	36.901	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.025	-0.013	38.970	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.012	0.016	41.991	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.026	-0.005	39.828	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.021	-0.017	43.666	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.037	-0.020	44.938	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.838	0.935	41.318	0.113	0.113	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.021	0.016	40.362	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.029	0.001	36.623	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.077	0.045	34.327	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.792	0.907	33.480	0.099	0.099	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.023	-0.040	31.195	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.024	0.018	29.509	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.007	0.016	27.593	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.918	0.958	25.021	0.173	0.173	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.067	0.038	24.400	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.014	0.002	24.436	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.717	0.825	20.940	0.188	0.188	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.909	-0.951	19.873	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.007	0.001	19.848	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.003	-0.012	19.144	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.019	0.004	14.930	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.839	0.917	15.211	0.557	0.557	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.104	-0.067	17.059	0.029	0.029	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.032	0.023	11.190	0.054	0.054	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.013	0.043	13.551	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.007	-0.015	11.132	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.012	-0.008	13.842	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.009	0.013	14.765	0.068	0.068	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.019	0.023	17.194	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.002	-0.010	20.241	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.852	-0.923	22.438	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.024	-0.008	19.460	0.022	0.022	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.844	0.923	19.272	0.188	0.188	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.020	-0.032	15.106	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.782	0.878	18.264	0.265	0.265	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.035	-0.001	17.485	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.017	0.010	12.604	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.035	-0.021	14.616	0.047	0.047	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.022	0.010	15.938	0.036	0.036	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.017	-0.021	15.916	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.028	-0.007	16.251	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.019	0.005	17.278	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.749	-0.839	19.439	-0.253	-0.253	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.012	0.003	21.229	0.012	0.012	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.026	0.018	23.863	0.015	0.015	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.858	-0.911	25.405	-0.173	-0.173	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.014	0.010	28.905	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.002	0.000	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.007	0.005	34.203	0.008	0.008	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.048	-0.006	37.090	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.015	-0.001	40.178	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.022	-0.024	42.153	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.885	-0.941	43.579	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.042	0.008	43.667	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.021	0.017	43.606	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.024	0.016	42.180	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.002	-0.009	39.799	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.050	0.011	39.310	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.850	-0.919	40.093	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.860	0.924	36.984	0.059	0.059	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.002	0.004	35.082	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.020	-0.022	35.378	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.862	-0.914	36.573	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.020	0.011	31.852	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.032	0.007	31.776	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.900	0.948	32.414	0.043	0.043	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.089	-0.049	31.462	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.039	0.022	26.751	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.813	0.867	28.384	0.055	0.055	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.030	-0.004	30.218	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.810	0.915	26.239	0.043	0.043	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.055	-0.033	24.653	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.850	0.927	23.529	0.082	0.082	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.003	-0.007	25.638	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	PRO	0	-0.008	0.010	25.567	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.011	-0.017	24.380	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.011	-0.015	26.885	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.007	-0.001	24.392	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.029	0.032	29.124	0.008	0.008	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.017	-0.017	31.355	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.777	-0.895	34.699	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.898	0.918	37.641	0.103	0.103	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.084	-0.069	39.103	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.009	-0.013	34.949	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.045	-0.001	36.803	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.036	0.001	38.214	0.004	0.004	0.000	0.000	0.000	0.000
124	A	126	PRO	0	-0.026	-0.009	38.433	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.028	0.032	33.469	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.034	0.012	36.634	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.773	0.881	38.752	0.059	0.059	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.048	-0.015	35.892	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.022	-0.013	32.654	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.024	0.008	38.377	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.890	-0.907	38.219	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.003	0.009	37.078	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.002	0.004	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.862	-0.942	42.150	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.030	0.016	38.138	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.017	-0.027	40.270	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.021	-0.015	38.410	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.013	0.001	36.917	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.044	-0.039	37.189	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.015	0.004	34.313	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.706	-0.857	38.111	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.006	0.026	40.411	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	HIS	1	0.789	0.881	42.912	0.101	0.101	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.000	-0.001	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.829	-0.920	43.161	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	148	PHE	0	0.002	-0.018	45.714	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.016	-0.040	48.360	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.761	-0.828	50.241	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.022	-0.025	51.950	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.866	0.911	46.554	0.072	0.072	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.050	-0.025	51.702	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.877	-0.933	53.593	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.005	0.005	49.540	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.859	0.915	50.797	0.045	0.045	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.001	-0.016	45.804	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.024	0.039	45.350	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.036	-0.018	41.848	0.007	0.007	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.028	0.027	43.902	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.036	-0.023	46.133	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.003	0.024	41.786	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.079	0.026	39.359	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.745	0.854	44.641	0.054	0.054	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.694	0.786	45.685	0.056	0.056	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.002	-0.004	42.973	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	CYS	0	-0.021	-0.002	44.807	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.887	-0.899	47.410	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.051	-0.021	45.871	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.050	-0.008	42.073	0.002	0.002	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.015	0.009	46.228	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.028	-0.026	42.052	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.036	-0.012	42.472	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.032	-0.018	44.727	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.048	-0.010	45.005	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.013	0.010	42.456	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.004	0.006	41.864	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.027	-0.028	41.703	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.012	-0.012	40.350	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.051	0.021	40.990	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.059	-0.006	42.613	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.812	0.906	40.916	0.109	0.109	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.093	0.045	47.576	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.066	-0.033	49.652	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.899	0.947	52.021	0.065	0.065	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.041	0.030	48.252	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.791	-0.869	52.410	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.006	-0.013	54.240	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.815	-0.870	55.601	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.042	0.027	51.193	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.000	-0.012	51.702	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.026	-0.010	53.245	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.004	0.009	53.876	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.001	-0.003	49.849	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.964	0.969	51.695	0.058	0.058	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.044	-0.013	53.691	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.898	0.954	49.256	0.050	0.050	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.001	0.010	51.827	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	HIS	0	-0.001	0.004	47.695	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.038	-0.015	46.179	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.038	-0.022	46.397	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.000	-0.003	43.760	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.012	0.002	45.294	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	MET	0	-0.024	-0.002	41.188	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.919	-0.965	45.219	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.876	-0.941	47.068	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.054	-0.034	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.075	-0.043	43.831	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.045	-0.013	45.237	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.866	-0.951	46.344	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.017	0.022	38.810	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.029	-0.016	42.525	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.042	0.020	43.574	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.010	0.013	41.690	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.018	-0.012	38.077	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.037	-0.011	41.343	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.013	-0.012	44.238	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.057	-0.003	38.029	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.001	0.002	39.466	0.003	0.003	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.844	0.914	40.114	0.067	0.067	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.005	-0.001	39.309	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.020	0.008	39.624	0.005	0.005	0.000	0.000	0.000	0.000
221	A	223	ASN	0	-0.019	-0.011	37.112	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.011	-0.021	35.488	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.017	-0.020	34.485	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.003	-0.016	31.040	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.043	-0.055	33.569	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.007	-0.018	31.803	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.781	-0.873	33.937	-0.126	-0.126	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.019	-0.021	32.117	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.857	-0.915	34.939	-0.111	-0.111	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.031	0.013	37.750	0.006	0.006	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.089	-0.054	32.794	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.792	-0.882	37.128	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.017	0.001	37.421	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.026	-0.004	38.128	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.074	-0.033	32.887	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.037	-0.022	31.128	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.000	0.015	34.122	0.008	0.008	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.008	0.007	34.309	0.008	0.008	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.060	0.024	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.038	0.006	37.620	0.007	0.007	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.016	-0.021	40.898	0.005	0.005	0.000	0.000	0.000	0.000
242	A	244	PRO	0	0.010	0.020	40.878	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.849	-0.932	42.491	-0.081	-0.081	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.039	-0.020	43.246	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.876	-0.936	43.757	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.015	-0.006	40.875	0.004	0.004	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.021	-0.013	37.110	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.021	-0.010	35.654	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.015	-0.049	26.279	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.002	-0.015	32.127	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	GLN	0	0.043	0.045	33.113	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.074	0.043	34.375	0.005	0.005	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.020	0.015	27.818	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.912	0.956	31.688	0.149	0.149	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.023	0.015	34.017	0.006	0.006	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.008	0.003	30.765	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.014	0.004	30.561	0.004	0.004	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.011	-0.002	31.662	0.006	0.006	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.004	0.002	34.979	0.007	0.007	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.010	-0.004	30.023	0.006	0.006	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.017	0.007	31.886	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.086	-0.043	33.065	0.012	0.012	0.000	0.000	0.000	0.000
263	A	265	ASN	0	-0.037	-0.038	34.797	0.012	0.012	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.014	0.025	33.373	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.016	-0.005	30.272	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.007	-0.009	31.047	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.019	0.002	30.128	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.029	0.001	27.910	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.772	-0.813	30.033	-0.119	-0.119	0.000	0.000	0.000	0.000
270	A	272	LEU	0	0.015	0.012	28.398	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.028	-0.023	31.162	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.769	-0.887	34.023	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.010	0.015	29.202	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.019	-0.023	33.378	0.003	0.003	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.030	0.006	30.039	0.002	0.002	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.045	-0.025	32.096	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.071	-0.033	34.849	0.007	0.007	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.708	-0.801	32.506	-0.192	-0.192	0.000	0.000	0.000	0.000
279	A	281	PRO	0	-0.009	-0.001	32.419	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.110	-0.080	31.705	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.048	0.031	28.330	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.818	0.892	27.646	0.164	0.164	0.000	0.000	0.000	0.000
283	A	285	SER	0	0.022	-0.022	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.831	-0.931	26.368	-0.238	-0.238	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.047	-0.023	22.486	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.025	-0.022	24.392	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	289	MET	0	0.009	0.011	26.751	0.002	0.002	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.028	0.022	22.233	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.811	0.887	22.295	0.287	0.287	0.000	0.000	0.000	0.000
290	A	292	LEU	0	0.035	0.027	23.357	0.003	0.003	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.012	0.018	23.650	0.012	0.012	0.000	0.000	0.000	0.000
292	A	294	MET	0	-0.008	0.002	17.849	0.016	0.016	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.762	-0.846	21.961	-0.261	-0.261	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.006	-0.029	23.896	0.022	0.022	0.000	0.000	0.000	0.000
295	A	297	LEU	0	0.003	0.004	21.712	0.015	0.015	0.000	0.000	0.000	0.000
296	A	298	CYS	0	-0.095	-0.045	20.987	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.805	-0.889	22.937	-0.171	-0.171	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.008	-0.009	26.196	0.016	0.016	0.000	0.000	0.000	0.000
299	A	301	PHE	0	-0.067	-0.055	22.905	0.015	0.015	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.880	-0.914	23.859	-0.179	-0.179	0.000	0.000	0.000	0.000
301	A	303	HIS	0	-0.113	-0.055	25.973	0.018	0.018	0.000	0.000	0.000	0.000
302	A	304	VAL	0	0.007	0.019	27.339	0.011	0.011	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.063	-0.020	29.444	0.015	0.015	0.000	0.000	0.000	0.000

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