FMO DATABASE

FMODB ID: R9Z88

Calculation Name: 4F47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F47

Chain ID: A

ChEMBL ID:

UniProt ID: B2HI06

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2779611.008639
FMO2-HF: Nuclear repulsion	2688037.681407
FMO2-HF: Total energy	-91573.327232
FMO2-MP2: Total energy	-91837.020993

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:15:GLY)

Summations of interaction energy for fragment #1(A:15: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.
-3.432	-1.769	0.085	-0.924	-0.824	0.003

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.008

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	17	ASP	-1	-0.754	-0.880	3.815	-4.953	-3.859	-0.001	-0.664	-0.429	0.003
4	A	18	ALA	0	-0.045	-0.031	6.325	1.010	1.010	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.026	-0.004	3.287	-0.316	-0.132	0.024	-0.065	-0.143	0.000
6	A	20	VAL	0	0.023	-0.003	7.059	0.145	0.145	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.828	-0.892	10.163	0.380	0.380	0.000	0.000	0.000	0.000
8	A	22	GLN	0	-0.011	-0.003	12.337	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.849	0.912	13.869	-0.158	-0.158	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.038	0.017	18.124	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	25	HIS	0	-0.018	-0.011	21.040	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	26	THR	0	0.044	0.022	18.530	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.011	0.005	14.805	0.020	0.020	0.000	0.000	0.000	0.000
14	A	28	ILE	0	-0.006	-0.009	13.027	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	29	VAL	0	0.015	-0.005	11.870	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.021	-0.010	8.957	0.129	0.129	0.000	0.000	0.000	0.000
17	A	31	MET	0	-0.004	-0.005	8.812	-0.367	-0.367	0.000	0.000	0.000	0.000
18	A	32	ASN	0	-0.032	-0.034	2.726	1.706	2.210	0.063	-0.190	-0.378	0.000
19	A	33	ARG	1	0.899	0.950	5.123	0.690	0.571	-0.001	-0.005	0.126	0.000
20	A	34	PRO	0	0.078	0.053	5.505	0.442	0.442	0.000	0.000	0.000	0.000
21	A	35	SER	0	-0.013	-0.004	8.055	0.146	0.146	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.868	0.918	9.901	0.716	0.716	0.000	0.000	0.000	0.000
23	A	37	ARG	1	0.956	0.984	11.848	0.381	0.381	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.005	-0.002	9.275	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.013	0.014	11.097	0.023	0.023	0.000	0.000	0.000	0.000
26	A	40	LEU	0	0.046	0.014	11.818	-0.212	-0.212	0.000	0.000	0.000	0.000
27	A	41	SER	0	-0.064	-0.039	9.776	0.168	0.168	0.000	0.000	0.000	0.000
28	A	42	GLY	0	0.053	0.008	12.818	0.039	0.039	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.820	-0.893	6.438	-3.885	-3.885	0.000	0.000	0.000	0.000
30	A	44	MET	0	-0.048	-0.016	9.203	0.135	0.135	0.000	0.000	0.000	0.000
31	A	45	MET	0	-0.018	-0.028	10.826	0.187	0.187	0.000	0.000	0.000	0.000
32	A	46	GLN	0	-0.039	-0.020	12.925	0.142	0.142	0.000	0.000	0.000	0.000
33	A	47	ILE	0	0.030	0.020	7.655	0.098	0.098	0.000	0.000	0.000	0.000
34	A	48	MET	0	-0.062	-0.032	11.923	0.133	0.133	0.000	0.000	0.000	0.000
35	A	49	VAL	0	-0.015	-0.006	14.069	0.115	0.115	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.834	-0.895	13.151	-0.703	-0.703	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.030	-0.015	13.538	0.092	0.092	0.000	0.000	0.000	0.000
38	A	52	TRP	0	-0.035	-0.042	15.541	0.069	0.069	0.000	0.000	0.000	0.000
39	A	53	ASP	-1	-0.803	-0.899	18.923	-0.295	-0.295	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.908	0.966	13.565	0.223	0.223	0.000	0.000	0.000	0.000
41	A	55	VAL	0	-0.008	-0.010	18.425	0.039	0.039	0.000	0.000	0.000	0.000
42	A	56	ASP	-1	-0.840	-0.914	20.830	-0.195	-0.195	0.000	0.000	0.000	0.000
43	A	57	ASN	0	-0.046	-0.030	22.980	0.031	0.031	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.868	-0.917	21.334	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	59	PRO	0	-0.061	-0.040	23.677	0.001	0.001	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.906	-0.952	23.293	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.068	-0.011	19.237	0.008	0.008	0.000	0.000	0.000	0.000
48	A	62	ARG	1	0.881	0.917	22.882	0.020	0.020	0.000	0.000	0.000	0.000
49	A	63	CYS	0	-0.034	-0.005	22.403	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	64	CYS	0	0.012	0.021	17.707	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.008	0.006	16.820	0.012	0.012	0.000	0.000	0.000	0.000
52	A	66	LEU	0	0.001	0.009	14.535	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	67	THR	0	-0.016	-0.042	12.928	0.068	0.068	0.000	0.000	0.000	0.000
54	A	68	GLY	0	-0.011	0.012	11.483	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.032	0.017	7.879	0.173	0.173	0.000	0.000	0.000	0.000
56	A	70	GLY	0	-0.006	-0.022	9.737	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	71	GLY	0	0.027	0.026	10.940	0.017	0.017	0.000	0.000	0.000	0.000
58	A	72	TYR	0	-0.033	-0.020	12.027	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	73	PHE	0	0.009	0.033	13.694	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	74	CYS	0	-0.014	-0.020	13.567	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.770	-0.870	28.625	-0.229	-0.229	0.000	0.000	0.000	0.000
62	A	98	PRO	0	-0.006	0.004	26.802	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	99	SER	0	-0.082	-0.070	27.780	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	100	ARG	1	0.890	0.943	25.120	0.289	0.289	0.000	0.000	0.000	0.000
65	A	101	ILE	0	-0.016	-0.009	21.241	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.780	-0.896	21.415	-0.333	-0.333	0.000	0.000	0.000	0.000
67	A	103	ALA	0	0.029	0.019	16.861	0.011	0.011	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.012	-0.020	17.947	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	105	LEU	0	0.000	0.021	20.467	0.045	0.045	0.000	0.000	0.000	0.000
70	A	106	LYS	1	0.820	0.916	23.079	0.321	0.321	0.000	0.000	0.000	0.000
71	A	107	GLY	0	0.039	0.006	25.986	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	108	ARG	1	0.785	0.888	21.847	0.317	0.317	0.000	0.000	0.000	0.000
73	A	109	ARG	1	0.847	0.925	25.207	0.190	0.190	0.000	0.000	0.000	0.000
74	A	110	LEU	0	0.040	0.034	20.052	0.006	0.006	0.000	0.000	0.000	0.000
75	A	111	LYS	1	0.897	0.946	24.359	0.185	0.185	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.835	0.930	24.016	0.145	0.145	0.000	0.000	0.000	0.000
77	A	113	PRO	0	-0.006	0.004	24.822	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	114	LEU	0	-0.003	0.000	19.050	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	115	ILE	0	0.003	-0.004	21.526	0.008	0.008	0.000	0.000	0.000	0.000
80	A	116	ALA	0	-0.020	-0.011	19.766	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.017	0.009	17.765	0.036	0.036	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.030	-0.012	17.472	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	119	GLU	-1	-0.759	-0.883	16.168	0.029	0.029	0.000	0.000	0.000	0.000
84	A	120	GLY	0	0.046	0.027	17.343	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	121	PRO	0	-0.044	-0.039	17.275	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	122	ALA	0	0.059	0.032	17.675	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.028	0.009	19.788	0.006	0.006	0.000	0.000	0.000	0.000
88	A	124	ALA	0	0.006	0.006	20.403	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.032	0.009	19.172	0.011	0.011	0.000	0.000	0.000	0.000
90	A	126	GLY	0	0.014	0.013	18.658	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	127	THR	0	0.055	-0.004	19.386	0.032	0.032	0.000	0.000	0.000	0.000
92	A	128	GLU	-1	-0.832	-0.890	22.638	-0.266	-0.266	0.000	0.000	0.000	0.000
93	A	129	ILE	0	0.011	0.012	17.568	0.017	0.017	0.000	0.000	0.000	0.000
94	A	130	LEU	0	0.020	0.023	21.413	0.018	0.018	0.000	0.000	0.000	0.000
95	A	131	GLN	0	-0.013	-0.012	22.690	0.033	0.033	0.000	0.000	0.000	0.000
96	A	132	GLY	0	-0.015	-0.002	24.119	0.019	0.019	0.000	0.000	0.000	0.000
97	A	133	THR	0	-0.047	-0.038	21.047	0.008	0.008	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.820	-0.899	24.162	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	135	ILE	0	-0.003	0.009	25.540	0.014	0.014	0.000	0.000	0.000	0.000
100	A	136	ARG	1	0.793	0.896	24.170	0.150	0.150	0.000	0.000	0.000	0.000
101	A	137	VAL	0	0.006	0.005	22.660	0.016	0.016	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.028	-0.009	22.313	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	139	ALA	0	0.041	0.022	21.278	0.015	0.015	0.000	0.000	0.000	0.000
104	A	140	GLU	-1	-0.917	-0.972	23.140	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	141	SER	0	-0.071	-0.055	22.656	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	142	ALA	0	-0.102	-0.039	21.686	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.860	0.931	22.082	0.120	0.120	0.000	0.000	0.000	0.000
108	A	144	PHE	0	0.041	0.014	22.592	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	145	GLY	0	0.035	0.010	24.940	0.019	0.019	0.000	0.000	0.000	0.000
110	A	146	ILE	0	0.012	0.008	25.036	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	147	SER	0	-0.001	-0.020	26.206	0.014	0.014	0.000	0.000	0.000	0.000
112	A	148	GLU	-1	-0.883	-0.938	24.615	-0.269	-0.269	0.000	0.000	0.000	0.000
113	A	149	ALA	0	0.071	0.032	28.083	0.004	0.004	0.000	0.000	0.000	0.000
114	A	150	LYS	1	0.901	0.960	28.853	0.159	0.159	0.000	0.000	0.000	0.000
115	A	151	TRP	0	-0.042	-0.024	26.818	0.012	0.012	0.000	0.000	0.000	0.000
116	A	152	SER	0	-0.017	-0.005	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.026	0.005	25.938	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	154	TYR	0	0.030	0.002	29.476	0.011	0.011	0.000	0.000	0.000	0.000
119	A	155	PRO	0	-0.002	0.002	26.827	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	156	MET	0	0.008	0.004	24.607	0.017	0.017	0.000	0.000	0.000	0.000
121	A	157	GLY	0	0.015	-0.004	24.206	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	158	GLY	0	-0.024	-0.010	24.933	0.005	0.005	0.000	0.000	0.000	0.000
123	A	159	SER	0	0.025	-0.013	26.724	0.019	0.019	0.000	0.000	0.000	0.000
124	A	160	ALA	0	-0.017	-0.007	29.159	0.013	0.013	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.039	-0.006	31.851	0.012	0.012	0.000	0.000	0.000	0.000
126	A	162	ARG	1	0.864	0.914	25.642	0.246	0.246	0.000	0.000	0.000	0.000
127	A	163	LEU	0	0.059	0.051	29.470	0.009	0.009	0.000	0.000	0.000	0.000
128	A	164	VAL	0	-0.010	-0.027	32.127	0.009	0.009	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.822	0.913	34.307	0.141	0.141	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.036	-0.013	28.977	0.001	0.001	0.000	0.000	0.000	0.000
131	A	167	ILE	0	0.020	0.033	32.123	0.003	0.003	0.000	0.000	0.000	0.000
132	A	168	PRO	0	0.020	0.015	35.002	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	TYR	0	0.074	0.023	37.729	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	THR	0	0.035	0.000	38.800	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.049	0.029	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	172	ALA	0	0.012	0.014	34.173	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	173	CYS	0	-0.038	-0.023	34.708	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.812	-0.897	36.654	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	175	LEU	0	-0.042	-0.019	30.656	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.037	-0.024	30.613	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	177	LEU	0	-0.041	-0.014	32.915	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	178	THR	0	-0.011	-0.008	34.882	0.000	0.000	0.000	0.000	0.000	0.000
143	A	179	GLY	0	-0.034	-0.004	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.872	0.935	29.969	0.086	0.086	0.000	0.000	0.000	0.000
145	A	181	HIS	0	-0.074	-0.051	25.363	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	182	ILE	0	-0.012	-0.007	27.989	0.011	0.011	0.000	0.000	0.000	0.000
147	A	183	THR	0	0.006	-0.012	27.276	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	184	ALA	0	0.065	0.039	25.725	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.031	0.014	27.571	0.000	0.000	0.000	0.000	0.000	0.000
150	A	186	GLU	-1	-0.855	-0.935	31.222	-0.079	-0.079	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.011	-0.003	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.897	0.951	30.206	0.045	0.045	0.000	0.000	0.000	0.000
153	A	189	GLU	-1	-0.949	-0.956	31.665	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	190	MET	0	-0.099	-0.046	32.587	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.023	0.012	33.366	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	192	LEU	0	-0.039	-0.005	27.046	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	193	VAL	0	-0.007	-0.017	25.476	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.014	0.007	28.181	0.008	0.008	0.000	0.000	0.000	0.000
159	A	195	HIS	0	-0.067	-0.046	27.094	0.018	0.018	0.000	0.000	0.000	0.000
160	A	196	VAL	0	0.032	0.016	26.933	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	197	VAL	0	-0.077	-0.026	23.732	0.009	0.009	0.000	0.000	0.000	0.000
162	A	198	PRO	0	0.106	0.053	25.433	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	199	ASP	-1	-0.802	-0.892	21.468	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	200	GLY	0	-0.036	-0.020	18.635	0.024	0.024	0.000	0.000	0.000	0.000
165	A	201	GLN	0	-0.002	0.010	19.509	0.029	0.029	0.000	0.000	0.000	0.000
166	A	202	ALA	0	0.011	-0.002	19.162	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.019	-0.008	14.530	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	204	THR	0	0.039	0.016	18.689	0.006	0.006	0.000	0.000	0.000	0.000
169	A	205	LYS	1	0.964	0.999	21.191	0.002	0.002	0.000	0.000	0.000	0.000
170	A	206	ALA	0	0.009	-0.008	20.089	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	207	LEU	0	0.000	-0.009	17.559	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	208	GLU	-1	-0.922	-0.951	21.642	0.038	0.038	0.000	0.000	0.000	0.000
173	A	209	ILE	0	-0.045	-0.025	25.033	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	210	ALA	0	0.033	-0.003	22.208	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.948	-0.963	23.669	0.045	0.045	0.000	0.000	0.000	0.000
176	A	212	ILE	0	-0.061	-0.027	26.007	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	213	ILE	0	-0.030	-0.024	26.067	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	214	ALA	0	-0.011	-0.001	25.126	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	215	ALA	0	-0.058	-0.022	27.254	0.004	0.004	0.000	0.000	0.000	0.000
180	A	216	ASN	0	-0.004	0.007	30.633	0.008	0.008	0.000	0.000	0.000	0.000
181	A	217	GLY	0	0.028	0.008	31.739	0.000	0.000	0.000	0.000	0.000	0.000
182	A	218	PRO	0	0.043	0.023	29.600	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	219	LEU	0	0.046	0.014	31.444	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	220	ALA	0	-0.004	0.002	34.296	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	221	VAL	0	0.001	-0.006	29.424	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	222	GLN	0	0.004	-0.015	28.656	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	223	ALA	0	0.011	0.024	31.625	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	224	ILE	0	0.016	0.002	34.454	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.021	-0.001	27.713	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.853	0.907	32.437	0.089	0.089	0.000	0.000	0.000	0.000
191	A	227	THR	0	0.060	0.019	33.965	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	228	ILE	0	-0.012	0.015	33.434	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.774	0.875	27.805	0.150	0.150	0.000	0.000	0.000	0.000
194	A	230	GLU	-1	-0.850	-0.916	34.108	-0.108	-0.108	0.000	0.000	0.000	0.000
195	A	231	THR	0	-0.037	-0.033	37.160	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	GLU	-1	-0.885	-0.928	35.127	-0.134	-0.134	0.000	0.000	0.000	0.000
197	A	233	GLY	0	-0.042	-0.024	38.525	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	234	MET	0	-0.056	-0.002	41.371	0.005	0.005	0.000	0.000	0.000	0.000
199	A	235	HIS	0	0.030	0.021	44.192	0.000	0.000	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.857	-0.942	45.835	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	237	ASN	0	0.028	-0.004	46.888	0.001	0.001	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.887	-0.921	47.054	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	239	ALA	0	0.030	0.005	43.135	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	240	PHE	0	0.022	0.011	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	LYS	1	0.800	0.888	46.256	0.060	0.060	0.000	0.000	0.000	0.000
206	A	242	ILE	0	-0.047	-0.022	40.678	0.001	0.001	0.000	0.000	0.000	0.000
207	A	243	ASP	-1	-0.876	-0.942	41.427	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	244	THR	0	0.001	0.000	42.383	0.002	0.002	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.886	0.933	43.902	0.072	0.072	0.000	0.000	0.000	0.000
210	A	246	ILE	0	-0.047	-0.007	37.478	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.037	0.022	39.814	0.001	0.001	0.000	0.000	0.000	0.000
212	A	248	ILE	0	-0.037	-0.015	41.249	0.004	0.004	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.927	-0.973	38.339	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	250	VAL	0	0.035	0.025	37.944	0.003	0.003	0.000	0.000	0.000	0.000
215	A	251	PHE	0	-0.005	-0.002	40.310	0.004	0.004	0.000	0.000	0.000	0.000
216	A	252	LEU	0	-0.019	-0.015	43.055	0.004	0.004	0.000	0.000	0.000	0.000
217	A	253	SER	0	-0.044	-0.007	38.946	0.004	0.004	0.000	0.000	0.000	0.000
218	A	254	ASP	-1	-0.847	-0.926	39.509	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	255	ASP	-1	-0.744	-0.887	35.162	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	256	ALA	0	-0.041	-0.014	38.761	0.003	0.003	0.000	0.000	0.000	0.000
221	A	257	LYS	1	0.821	0.906	41.467	0.025	0.025	0.000	0.000	0.000	0.000
222	A	258	GLU	-1	-0.726	-0.852	38.454	0.007	0.007	0.000	0.000	0.000	0.000
223	A	259	GLY	0	-0.007	0.004	39.729	0.003	0.003	0.000	0.000	0.000	0.000
224	A	260	PRO	0	-0.006	-0.011	40.555	0.003	0.003	0.000	0.000	0.000	0.000
225	A	261	GLN	0	0.022	0.015	43.742	0.004	0.004	0.000	0.000	0.000	0.000
226	A	262	ALA	0	-0.015	-0.001	39.960	0.003	0.003	0.000	0.000	0.000	0.000
227	A	263	PHE	0	0.010	0.007	42.022	0.003	0.003	0.000	0.000	0.000	0.000
228	A	264	ALA	0	-0.016	-0.006	43.100	0.002	0.002	0.000	0.000	0.000	0.000
229	A	265	GLN	0	-0.054	-0.007	44.060	0.004	0.004	0.000	0.000	0.000	0.000
230	A	266	LYS	1	0.897	0.963	42.832	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.816	0.881	39.614	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	268	LYS	1	0.969	0.982	30.324	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.024	0.006	35.632	0.002	0.002	0.000	0.000	0.000	0.000
234	A	270	ASN	0	-0.072	-0.035	34.092	0.001	0.001	0.000	0.000	0.000	0.000
235	A	271	PHE	0	-0.042	-0.020	32.957	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	272	GLN	0	-0.052	-0.040	32.690	0.002	0.002	0.000	0.000	0.000	0.000
237	A	273	ASN	0	-0.025	-0.013	29.846	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.972	1.005	33.075	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)