FMO DATABASE

FMODB ID: V5111

Calculation Name: 3WOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WOH

Chain ID: A

ChEMBL ID:

UniProt ID: K9M8L2

Base Structure: X-ray

Registration Date: 2023-09-20

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2639660.83297
FMO2-HF: Nuclear repulsion	2552982.968409
FMO2-HF: Total energy	-86677.864561
FMO2-MP2: Total energy	-86927.552147

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-1.449	2.606	0.557	-2.158	-2.453	0

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.015

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	7	LEU	0	-0.049	-0.022	3.486	-1.183	0.637	-0.012	-0.919	-0.889	-0.001
4	A	8	SER	0	-0.066	-0.067	3.587	-0.261	-0.081	0.002	-0.050	-0.132	0.000
5	A	9	GLY	0	0.011	0.032	4.747	-0.196	-0.143	-0.001	-0.003	-0.049	0.000
6	A	10	LYS	1	0.878	0.968	6.729	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.013	0.019	9.324	0.194	0.194	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.005	-0.005	11.706	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.007	-0.004	13.313	0.000	0.000	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.021	0.008	15.302	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.016	0.015	18.172	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.034	0.002	21.615	0.000	0.000	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.030	0.014	19.104	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.036	-0.019	19.380	0.020	0.020	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.910	0.928	21.602	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.044	0.031	22.025	0.005	0.005	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.065	0.014	20.056	0.025	0.025	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.073	0.041	18.485	0.032	0.032	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.964	0.998	17.291	-0.187	-0.187	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.004	-0.003	15.624	0.056	0.056	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.033	-0.014	13.931	0.073	0.073	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.028	0.022	12.735	0.118	0.118	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.011	-0.001	11.501	0.154	0.154	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.807	0.906	7.763	-0.499	-0.499	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.020	-0.008	8.058	0.359	0.359	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.056	0.026	7.407	0.544	0.544	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.890	0.953	5.534	0.092	0.092	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.806	-0.873	3.580	1.510	2.352	0.082	-0.341	-0.582	0.001
29	A	33	GLY	0	0.040	0.025	2.717	0.016	1.066	0.477	-0.844	-0.683	0.000
30	A	34	ALA	0	-0.035	-0.002	3.728	-1.880	-1.770	0.009	-0.001	-0.118	0.000
31	A	35	ALA	0	0.017	0.005	7.199	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.019	-0.003	10.271	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.003	0.002	12.874	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.029	-0.032	15.908	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.025	0.017	18.783	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	40	TYR	0	0.167	0.226	22.177	0.002	0.002	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.263	0.205	24.930	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.514	-0.500	26.048	0.005	0.005	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.849	-0.932	27.618	0.129	0.129	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.787	-0.906	25.796	0.164	0.164	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.030	-0.006	24.616	0.015	0.015	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.043	0.024	23.466	0.005	0.005	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.043	0.057	21.031	0.022	0.022	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.944	0.970	19.715	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.955	-0.958	20.042	0.201	0.201	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.016	-0.033	15.949	0.015	0.015	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.060	-0.046	15.512	0.030	0.030	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.044	0.027	15.164	0.035	0.035	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.944	-0.954	14.165	0.257	0.257	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.025	-0.020	10.011	0.029	0.029	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.872	-0.916	10.705	0.406	0.406	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.869	0.940	12.558	-0.244	-0.244	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.096	-0.046	8.513	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.008	-0.008	8.390	0.035	0.035	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.003	0.002	7.760	0.165	0.165	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.020	-0.026	8.660	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.042	0.008	11.029	0.091	0.091	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.921	0.973	13.863	-0.379	-0.379	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.003	0.010	17.524	0.017	0.017	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.030	-0.041	18.607	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.950	0.997	23.328	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.017	0.000	26.158	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.823	-0.900	27.908	0.107	0.107	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.061	-0.044	26.631	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.015	0.005	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.909	-0.964	32.657	0.086	0.086	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.006	-0.003	32.273	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.855	-0.867	30.984	0.098	0.098	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.052	0.034	29.986	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	VAL	0	0.039	0.008	26.293	0.010	0.010	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.066	-0.128	26.568	0.011	0.011	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.893	0.950	26.841	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	77	CYS	0	0.036	0.021	23.958	0.012	0.012	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.048	0.029	21.949	0.017	0.017	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.926	0.963	21.992	-0.098	-0.098	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.005	0.011	23.565	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.015	0.014	17.554	0.011	0.011	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.081	-0.059	18.498	0.017	0.017	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.072	-0.029	19.513	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.892	-0.945	18.694	0.228	0.228	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.063	-0.038	13.847	0.023	0.023	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.048	0.042	14.459	0.020	0.020	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.061	-0.043	16.155	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.055	0.028	15.381	0.026	0.026	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.861	-0.928	12.671	0.239	0.239	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.008	0.005	10.558	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.026	-0.002	14.811	0.024	0.024	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.010	0.012	15.804	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.027	-0.028	18.794	0.006	0.006	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.021	-0.013	20.901	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.077	-0.024	22.985	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.045	0.013	25.880	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.057	-0.015	28.916	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.021	0.000	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.921	0.951	33.971	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.856	-0.902	37.053	0.063	0.063	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.036	0.016	39.473	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.001	-0.014	43.093	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.032	-0.003	45.003	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.006	0.009	45.905	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.107	-0.052	46.114	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.026	0.003	41.987	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.995	0.996	44.194	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.853	-0.920	43.598	0.049	0.049	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.966	-0.974	42.609	0.057	0.057	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.854	-0.956	40.055	0.061	0.061	0.000	0.000	0.000	0.000
107	A	111	TYR	0	-0.032	-0.033	38.938	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.800	-0.917	38.713	0.062	0.062	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.046	-0.010	36.594	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.062	0.004	34.371	0.008	0.008	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.047	0.026	33.730	0.008	0.008	0.000	0.000	0.000	0.000
112	A	116	ASN	0	-0.017	-0.025	34.120	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.058	-0.064	30.683	0.008	0.008	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.055	-0.033	29.376	0.016	0.016	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.022	0.010	29.426	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.946	0.976	30.571	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.079	0.041	28.671	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.005	0.009	26.051	0.008	0.008	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.004	-0.003	26.868	0.002	0.002	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.047	-0.005	29.047	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.028	-0.007	23.240	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.006	0.009	24.154	0.007	0.007	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.937	0.971	25.430	-0.087	-0.087	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.049	-0.019	25.039	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	129	CYS	0	-0.040	-0.018	21.089	0.008	0.008	0.000	0.000	0.000	0.000
126	A	130	TYR	0	0.040	0.022	22.747	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.044	0.004	25.051	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.030	-0.006	21.921	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.035	0.010	17.452	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.037	0.035	21.240	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.849	0.916	23.447	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.856	0.922	16.334	-0.190	-0.190	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.875	0.958	19.586	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.062	0.040	15.579	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.057	0.012	16.692	0.015	0.015	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.078	-0.046	15.148	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.031	0.005	16.986	0.043	0.043	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.002	-0.007	15.880	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.004	-0.023	19.874	0.029	0.029	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.005	0.004	20.080	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.033	-0.037	23.759	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.058	0.073	26.573	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.080	0.043	27.898	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.006	-0.002	30.206	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.018	-0.023	31.661	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.070	-0.032	29.799	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.009	-0.011	32.926	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.011	0.023	35.785	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.006	-0.037	36.353	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	ALA	0	0.027	0.013	38.423	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.011	-0.004	40.633	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	GLN	0	0.027	0.022	34.383	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.034	0.023	37.814	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	ASN	0	0.031	0.041	38.589	0.001	0.001	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.053	0.028	29.417	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.018	-0.002	33.952	0.004	0.004	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.013	-0.031	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.028	0.020	33.257	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.854	0.945	26.915	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.031	0.023	30.847	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.007	-0.004	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.007	0.004	26.203	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.023	0.001	28.694	0.003	0.003	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.010	-0.008	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.005	0.007	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	THR	0	0.031	0.011	25.168	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.902	0.963	27.302	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.021	-0.013	29.663	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.046	0.025	25.359	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.013	0.001	25.695	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.906	0.934	26.665	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.967	-0.958	29.132	0.055	0.055	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.024	-0.012	24.053	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.025	0.021	25.306	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.915	-0.957	25.519	0.005	0.005	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.790	0.901	25.131	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.047	-0.036	18.816	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.059	-0.011	20.161	0.008	0.008	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.865	0.940	14.843	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.059	0.002	20.598	0.021	0.021	0.000	0.000	0.000	0.000
181	A	185	ASN	0	0.011	-0.010	20.126	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.006	0.006	22.517	0.017	0.017	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.011	0.003	19.308	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.107	0.012	22.729	0.005	0.005	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.085	-0.040	22.645	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.033	0.011	24.967	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.029	-0.014	27.825	0.007	0.007	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.043	-0.012	22.872	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.016	0.048	26.020	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.070	-0.116	23.216	0.010	0.010	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.879	-0.888	25.779	0.127	0.127	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.962	0.960	36.207	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.025	-0.019	31.423	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ASP	-1	-0.854	-0.911	34.765	0.022	0.022	0.000	0.000	0.000	0.000
195	A	209	PRO	0	-0.045	-0.012	35.271	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	210	VAL	0	-0.002	-0.006	30.124	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.043	0.030	31.693	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	212	MET	0	-0.021	-0.007	25.106	0.000	0.000	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.932	0.969	30.549	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	214	ARG	1	0.747	0.849	22.628	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	215	PHE	0	0.036	0.018	27.529	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.010	0.001	24.114	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.893	0.936	17.794	-0.084	-0.084	0.000	0.000	0.000	0.000
204	A	218	PRO	0	0.022	0.003	19.049	0.005	0.005	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.836	-0.925	14.721	0.174	0.174	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.768	-0.866	15.251	0.076	0.076	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.008	0.003	17.383	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.023	-0.010	13.778	0.011	0.011	0.000	0.000	0.000	0.000
209	A	223	GLY	0	0.003	0.003	12.624	0.058	0.058	0.000	0.000	0.000	0.000
210	A	224	LEU	0	0.001	0.014	13.413	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	225	VAL	0	0.006	-0.014	14.141	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.007	0.002	9.666	0.016	0.016	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.014	0.010	11.424	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	228	LEU	0	-0.021	-0.001	13.052	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	229	ALA	0	-0.007	0.030	11.781	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	230	GLY	0	-0.006	0.011	10.582	0.016	0.016	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.872	-0.950	10.932	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.933	-0.969	11.476	-0.396	-0.396	0.000	0.000	0.000	0.000
219	A	233	SER	0	-0.045	-0.045	14.229	0.020	0.020	0.000	0.000	0.000	0.000
220	A	234	SER	0	-0.020	-0.012	16.396	0.034	0.034	0.000	0.000	0.000	0.000
221	A	235	TYR	0	0.021	0.014	17.924	0.011	0.011	0.000	0.000	0.000	0.000
222	A	236	ILE	0	-0.037	-0.008	19.177	0.005	0.005	0.000	0.000	0.000	0.000
223	A	237	THR	0	0.022	-0.008	21.105	0.021	0.021	0.000	0.000	0.000	0.000
224	A	238	GLY	0	0.027	0.020	23.645	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	239	GLN	0	-0.035	-0.015	23.766	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.004	-0.016	25.034	0.013	0.013	0.000	0.000	0.000	0.000
227	A	241	VAL	0	-0.002	0.007	21.442	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	242	CYS	0	0.002	0.005	23.588	0.016	0.016	0.000	0.000	0.000	0.000
229	A	243	VAL	0	-0.019	-0.009	20.478	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	244	ASP	-1	-0.740	-0.889	23.587	0.053	0.053	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.009	0.001	25.930	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	246	GLY	0	-0.003	-0.012	27.491	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	247	MET	0	-0.089	-0.039	29.750	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.034	-0.022	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	249	MET	0	-0.050	-0.003	30.970	-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:5:GLY)