FMO DATABASE

FMODB ID: 3QLKL

Calculation Name: 3FD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FD9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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:

Apendix: None

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2795584.704664
FMO2-HF: Nuclear repulsion	2699243.952306
FMO2-HF: Total energy	-96340.752357
FMO2-MP2: Total energy	-96620.18318

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:37:ALA)

Summations of interaction energy for fragment #1(A:37:ALA)

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.
-5.848	-1.256	3.654	-3.328	-4.918	-0.01

Interaction energy analysis for fragmet #1(A:37:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	39	SER	0	0.035	0.005	3.871	-0.855	0.732	-0.021	-0.873	-0.693	0.003
4	A	40	SER	0	-0.086	-0.058	6.697	-0.141	-0.141	0.000	0.000	0.000	0.000
5	A	41	LEU	0	0.092	0.058	2.225	-0.644	-0.230	1.634	-0.914	-1.134	-0.001
6	A	42	TYR	0	0.017	0.005	3.761	-0.105	0.203	0.002	-0.043	-0.266	0.000
7	A	43	ARG	1	0.787	0.885	7.717	-0.283	-0.283	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.884	-0.927	9.053	1.368	1.368	0.000	0.000	0.000	0.000
9	A	45	SER	0	-0.012	-0.012	8.382	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	46	GLY	0	-0.030	-0.015	10.970	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	47	ILE	0	0.000	0.022	9.687	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	48	ILE	0	0.060	0.036	9.745	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	49	SER	0	-0.009	-0.021	12.976	0.070	0.070	0.000	0.000	0.000	0.000
14	A	50	ALA	0	0.049	0.002	15.322	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.971	0.987	16.391	0.012	0.012	0.000	0.000	0.000	0.000
16	A	52	GLN	0	-0.025	0.010	15.876	0.009	0.009	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.046	0.034	10.940	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	54	ALA	0	0.025	0.012	14.291	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.051	-0.024	17.377	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	56	LEU	0	0.033	0.006	12.220	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	57	GLN	0	-0.006	-0.022	12.853	0.000	0.000	0.000	0.000	0.000	0.000
22	A	58	ARG	1	0.859	0.948	15.654	0.072	0.072	0.000	0.000	0.000	0.000
23	A	59	MET	0	-0.030	-0.017	18.008	0.011	0.011	0.000	0.000	0.000	0.000
24	A	60	LEU	0	0.058	0.042	12.693	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	61	PRO	0	0.032	0.022	15.652	0.009	0.009	0.000	0.000	0.000	0.000
26	A	62	ARG	1	0.914	0.939	11.205	0.284	0.284	0.000	0.000	0.000	0.000
27	A	63	LEU	0	-0.012	-0.003	11.080	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	64	ARG	1	0.835	0.883	10.983	0.243	0.243	0.000	0.000	0.000	0.000
29	A	65	LEU	0	0.006	0.000	9.619	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.848	-0.902	6.482	-0.885	-0.885	0.000	0.000	0.000	0.000
31	A	67	GLN	0	-0.006	0.003	5.836	-0.270	-0.270	0.000	0.000	0.000	0.000
32	A	68	LEU	0	0.063	0.034	7.197	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	69	PHE	0	-0.036	-0.038	3.842	0.060	0.268	0.000	-0.045	-0.164	0.000
34	A	70	ARG	1	0.856	0.915	2.344	-2.272	-0.757	2.025	-1.308	-2.232	-0.011
35	A	71	CYS	0	-0.051	0.019	4.071	0.263	0.348	0.001	-0.025	-0.061	0.000
36	A	72	GLU	-1	-0.813	-0.912	7.563	-0.610	-0.610	0.000	0.000	0.000	0.000
37	A	73	TRP	0	0.033	0.014	9.686	0.017	0.017	0.000	0.000	0.000	0.000
38	A	74	LEU	0	-0.006	-0.021	6.683	0.087	0.087	0.000	0.000	0.000	0.000
39	A	75	GLN	0	-0.002	-0.007	3.639	-1.022	-0.547	0.013	-0.120	-0.368	-0.001
40	A	76	GLN	0	-0.022	-0.009	7.642	0.133	0.133	0.000	0.000	0.000	0.000
41	A	77	ARG	1	0.727	0.811	11.293	0.252	0.252	0.000	0.000	0.000	0.000
42	A	78	LEU	0	-0.037	-0.029	5.701	0.073	0.073	0.000	0.000	0.000	0.000
43	A	79	ALA	0	-0.030	-0.013	9.852	0.102	0.102	0.000	0.000	0.000	0.000
44	A	80	ARG	1	0.845	0.926	11.424	0.208	0.208	0.000	0.000	0.000	0.000
45	A	81	GLY	0	0.021	0.020	13.145	0.018	0.018	0.000	0.000	0.000	0.000
46	A	82	LEU	0	0.001	0.015	14.306	0.010	0.010	0.000	0.000	0.000	0.000
47	A	83	ALA	0	-0.017	-0.006	14.112	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.021	0.018	12.214	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	85	GLY	0	0.058	0.038	16.132	0.032	0.032	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.883	0.910	19.096	0.049	0.049	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.759	-0.821	21.121	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.734	-0.861	15.800	-0.140	-0.140	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.009	-0.006	15.731	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	90	ARG	1	0.793	0.861	17.290	0.113	0.113	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.019	-0.009	18.116	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	92	ILE	0	0.026	0.019	12.655	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	93	LEU	0	-0.054	-0.033	15.589	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	94	LEU	0	-0.051	-0.017	17.961	0.007	0.007	0.000	0.000	0.000	0.000
59	A	95	CYS	0	0.043	0.022	16.763	0.009	0.009	0.000	0.000	0.000	0.000
60	A	96	ALA	0	-0.010	-0.004	15.048	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	97	ALA	0	-0.054	-0.027	16.712	0.007	0.007	0.000	0.000	0.000	0.000
62	A	98	GLN	0	0.001	-0.002	19.515	0.015	0.015	0.000	0.000	0.000	0.000
63	A	99	ASP	-1	-0.881	-0.930	18.565	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.913	-0.952	19.120	-0.255	-0.255	0.000	0.000	0.000	0.000
65	A	101	ASP	-1	-0.848	-0.918	15.063	-0.355	-0.355	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.006	0.011	14.287	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	103	TRP	0	-0.038	-0.031	11.592	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	104	CYS	0	-0.072	-0.048	11.103	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	105	ALA	0	0.001	0.005	13.159	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.862	-0.914	15.530	-0.182	-0.182	0.000	0.000	0.000	0.000
71	A	107	LEU	0	-0.104	-0.043	11.952	0.016	0.016	0.000	0.000	0.000	0.000
72	A	108	GLY	0	0.060	0.021	15.554	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.833	-0.875	17.108	-0.195	-0.195	0.000	0.000	0.000	0.000
74	A	110	ARG	1	0.874	0.934	19.430	0.124	0.124	0.000	0.000	0.000	0.000
75	A	111	VAL	0	-0.008	-0.002	21.288	0.008	0.008	0.000	0.000	0.000	0.000
76	A	112	ASN	0	0.028	-0.001	24.268	0.003	0.003	0.000	0.000	0.000	0.000
77	A	113	LEU	0	0.021	-0.004	25.389	0.004	0.004	0.000	0.000	0.000	0.000
78	A	114	ALA	0	0.015	0.021	28.361	0.005	0.005	0.000	0.000	0.000	0.000
79	A	115	VAL	0	-0.059	-0.020	27.203	0.007	0.007	0.000	0.000	0.000	0.000
80	A	116	PRO	0	0.045	0.009	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	117	GLN	0	-0.043	-0.034	22.641	0.004	0.004	0.000	0.000	0.000	0.000
82	A	118	SER	0	0.008	-0.003	23.410	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	119	MET	0	0.010	0.022	23.731	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.007	-0.013	23.337	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	121	ASP	-1	-0.836	-0.903	19.557	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	122	TRP	0	-0.072	-0.072	18.141	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	123	VAL	0	0.011	0.015	20.661	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	124	LEU	0	-0.005	0.001	23.184	0.000	0.000	0.000	0.000	0.000	0.000
89	A	125	LEU	0	-0.001	0.000	20.874	0.004	0.004	0.000	0.000	0.000	0.000
90	A	126	PRO	0	-0.024	-0.011	18.346	0.002	0.002	0.000	0.000	0.000	0.000
91	A	127	VAL	0	0.035	0.019	19.954	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	128	TYR	0	-0.058	-0.032	23.141	0.003	0.003	0.000	0.000	0.000	0.000
93	A	129	GLY	0	0.023	0.012	20.012	0.005	0.005	0.000	0.000	0.000	0.000
94	A	130	TRP	0	0.022	0.011	20.401	0.005	0.005	0.000	0.000	0.000	0.000
95	A	131	TRP	0	0.028	-0.005	21.617	0.005	0.005	0.000	0.000	0.000	0.000
96	A	132	GLU	-1	-0.789	-0.871	22.531	0.000	0.000	0.000	0.000	0.000	0.000
97	A	133	SER	0	-0.056	-0.050	20.352	0.004	0.004	0.000	0.000	0.000	0.000
98	A	134	LEU	0	-0.041	-0.016	22.667	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.098	-0.026	25.983	0.004	0.004	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.853	-0.940	25.013	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	137	GLN	0	0.004	0.013	19.325	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.031	-0.017	20.289	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	139	ILE	0	0.003	0.015	20.210	0.011	0.011	0.000	0.000	0.000	0.000
104	A	140	PRO	0	0.028	0.000	16.384	0.018	0.018	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.042	0.027	15.908	0.012	0.012	0.000	0.000	0.000	0.000
106	A	142	TRP	0	0.019	-0.003	16.704	0.031	0.031	0.000	0.000	0.000	0.000
107	A	143	ARG	1	0.850	0.895	17.584	0.006	0.006	0.000	0.000	0.000	0.000
108	A	144	LEU	0	0.007	0.010	11.736	0.029	0.029	0.000	0.000	0.000	0.000
109	A	145	SER	0	0.003	-0.016	13.885	0.057	0.057	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.028	-0.012	15.853	0.034	0.034	0.000	0.000	0.000	0.000
111	A	147	VAL	0	0.015	0.027	12.346	0.023	0.023	0.000	0.000	0.000	0.000
112	A	148	GLU	-1	-0.925	-0.946	10.817	0.396	0.396	0.000	0.000	0.000	0.000
113	A	149	LEU	0	-0.036	-0.025	13.435	0.025	0.025	0.000	0.000	0.000	0.000
114	A	150	GLU	-1	-0.819	-0.910	17.116	0.222	0.222	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.033	-0.030	11.997	0.029	0.029	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.012	-0.001	15.268	0.042	0.042	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.030	-0.031	16.856	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	154	ARG	0	0.053	0.040	17.670	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	155	GLN	0	-0.002	0.000	14.647	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	156	LEU	0	-0.037	-0.014	18.561	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	157	ARG	1	0.787	0.883	21.747	-0.217	-0.217	0.000	0.000	0.000	0.000
122	A	158	ILE	0	0.024	0.025	20.024	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	159	LYS	1	0.827	0.906	21.841	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	160	SER	0	-0.053	-0.042	23.583	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	161	GLU	-1	-0.804	-0.868	26.041	0.137	0.137	0.000	0.000	0.000	0.000
126	A	162	PHE	0	-0.033	-0.013	24.775	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	163	TRP	0	0.017	-0.025	26.525	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	164	SER	0	-0.052	-0.033	29.235	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.794	0.872	30.041	-0.145	-0.145	0.000	0.000	0.000	0.000
130	A	166	VAL	0	0.020	0.030	29.640	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	167	ALA	0	-0.012	-0.011	32.601	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.963	-0.981	35.102	0.100	0.100	0.000	0.000	0.000	0.000
133	A	169	LEU	0	-0.080	-0.039	35.111	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.939	-0.970	33.426	0.118	0.118	0.000	0.000	0.000	0.000
135	A	171	PRO	0	-0.012	-0.005	36.048	0.004	0.004	0.000	0.000	0.000	0.000
136	A	172	GLU	-1	-0.924	-0.958	37.822	0.090	0.090	0.000	0.000	0.000	0.000
137	A	173	GLN	0	-0.001	-0.031	33.990	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.049	0.043	32.409	0.007	0.007	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.807	0.901	32.497	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	176	GLU	-1	-0.854	-0.917	32.086	0.102	0.102	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.731	-0.862	26.174	0.196	0.196	0.000	0.000	0.000	0.000
142	A	178	LEU	0	0.043	0.028	28.528	0.008	0.008	0.000	0.000	0.000	0.000
143	A	179	ALA	0	-0.020	-0.005	30.256	0.001	0.001	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.843	0.928	26.649	-0.121	-0.121	0.000	0.000	0.000	0.000
145	A	181	VAL	0	0.077	0.031	24.646	0.003	0.003	0.000	0.000	0.000	0.000
146	A	182	ALA	0	0.023	0.022	26.314	0.003	0.003	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.938	0.959	28.387	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	184	CYS	0	-0.041	-0.017	22.847	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	185	GLN	0	0.043	0.055	23.007	0.007	0.007	0.000	0.000	0.000	0.000
150	A	186	ALA	0	0.022	0.016	24.977	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	187	ARG	1	0.890	0.959	23.406	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	188	THR	0	0.017	-0.013	20.103	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	189	GLN	0	0.004	-0.013	22.750	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	190	GLU	-1	-0.934	-0.966	25.348	0.087	0.087	0.000	0.000	0.000	0.000
155	A	191	GLN	0	-0.018	-0.016	20.884	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	192	VAL	0	0.046	0.024	20.854	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.013	0.007	23.131	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	194	GLU	-1	-0.908	-0.944	25.374	0.054	0.054	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.034	-0.015	20.294	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.031	0.018	23.651	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	197	GLY	0	0.012	0.012	25.315	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	198	LYS	1	0.827	0.921	23.925	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	199	LEU	0	0.017	0.002	20.982	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.897	-0.934	25.569	0.025	0.025	0.000	0.000	0.000	0.000
165	A	201	THR	0	-0.057	-0.032	29.013	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	202	ALA	0	0.004	0.000	26.479	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	203	SER	0	-0.054	-0.022	27.942	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.021	0.008	29.125	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.011	0.005	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	206	ALA	0	0.052	0.020	28.293	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	207	LYS	1	0.935	0.958	30.345	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.074	-0.060	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	209	ALA	0	-0.025	-0.001	32.202	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	210	TRP	0	-0.005	-0.011	28.025	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	211	PRO	0	0.004	0.009	33.349	0.002	0.002	0.000	0.000	0.000	0.000
176	A	212	ASN	0	-0.073	-0.049	35.478	0.005	0.005	0.000	0.000	0.000	0.000
177	A	213	TRP	0	0.050	0.041	25.581	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	214	GLN	0	0.014	-0.005	29.419	0.001	0.001	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.841	0.915	32.634	0.011	0.011	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.017	0.023	33.590	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	MET	0	0.040	0.030	26.531	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	218	ALA	0	-0.021	-0.012	30.980	0.001	0.001	0.000	0.000	0.000	0.000
183	A	219	THR	0	-0.024	-0.031	33.597	0.000	0.000	0.000	0.000	0.000	0.000
184	A	220	LEU	0	-0.012	0.024	29.263	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	LEU	0	-0.004	-0.013	28.064	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	222	ALA	0	-0.049	-0.013	32.153	0.002	0.002	0.000	0.000	0.000	0.000
187	A	223	SER	0	-0.100	-0.070	35.704	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	GLY	0	0.015	0.013	33.837	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	GLY	0	-0.018	0.002	34.637	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	226	LEU	0	0.050	0.008	31.066	0.003	0.003	0.000	0.000	0.000	0.000
191	A	227	ALA	0	0.062	0.027	34.904	0.001	0.001	0.000	0.000	0.000	0.000
192	A	228	GLY	0	0.013	0.014	36.814	0.002	0.002	0.000	0.000	0.000	0.000
193	A	229	PHE	0	0.025	0.008	29.780	0.002	0.002	0.000	0.000	0.000	0.000
194	A	230	GLU	-1	-0.853	-0.891	34.831	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	231	PRO	0	-0.050	-0.056	37.404	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.011	0.026	33.228	0.002	0.002	0.000	0.000	0.000	0.000
197	A	233	PRO	0	-0.003	-0.006	30.921	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	GLU	-1	-0.901	-0.948	33.238	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	235	VAL	0	0.016	0.008	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.025	-0.019	27.405	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.864	-0.937	30.960	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	238	CYS	0	-0.080	-0.020	31.811	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	LEU	0	-0.001	0.017	26.843	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.010	-0.029	30.308	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	GLN	0	0.025	0.016	33.168	0.004	0.004	0.000	0.000	0.000	0.000
206	A	242	PRO	0	-0.019	-0.016	31.841	0.001	0.001	0.000	0.000	0.000	0.000
207	A	243	LEU	0	-0.003	-0.007	28.336	0.000	0.000	0.000	0.000	0.000	0.000
208	A	244	CYS	0	-0.061	-0.033	32.020	0.003	0.003	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.749	0.868	35.307	0.043	0.043	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.028	-0.012	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.951	-0.969	34.403	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	248	ASP	-1	-0.841	-0.910	37.210	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	249	ASP	-1	-0.851	-0.922	37.435	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	250	VAL	0	-0.055	-0.046	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	251	GLY	0	-0.014	0.005	34.626	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.017	0.018	33.634	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	253	ALA	0	-0.013	-0.017	29.674	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	254	ASP	-1	-0.864	-0.950	28.314	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.014	0.025	28.448	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	256	VAL	0	-0.003	-0.016	26.900	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.091	-0.033	22.545	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	258	ALA	0	0.070	0.027	24.010	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	259	TRP	0	-0.019	-0.025	24.501	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	260	LEU	0	0.008	-0.015	21.632	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	261	HIS	0	-0.031	-0.018	18.390	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.881	-0.934	20.787	-0.114	-0.114	0.000	0.000	0.000	0.000
227	A	263	ARG	1	0.743	0.873	21.192	0.105	0.105	0.000	0.000	0.000	0.000
228	A	264	ASN	0	-0.076	-0.031	13.613	0.007	0.007	0.000	0.000	0.000	0.000
229	A	265	LEU	0	-0.009	-0.003	16.317	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	266	CYS	0	-0.070	-0.011	17.545	0.014	0.014	0.000	0.000	0.000	0.000
231	A	267	GLN	0	0.011	-0.011	13.178	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	268	ALA	0	0.040	0.020	17.013	0.023	0.023	0.000	0.000	0.000	0.000
233	A	269	GLN	0	-0.019	-0.022	18.889	0.031	0.031	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.801	-0.863	17.795	-0.217	-0.217	0.000	0.000	0.000	0.000
235	A	271	HIS	0	0.001	-0.003	20.464	0.007	0.007	0.000	0.000	0.000	0.000
236	A	272	PHE	0	0.046	0.007	21.395	0.006	0.006	0.000	0.000	0.000	0.000
237	A	273	TYR	0	-0.086	-0.053	25.831	0.001	0.001	0.000	0.000	0.000	0.000
238	A	274	TRP	0	0.049	0.038	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	275	GLN	0	0.004	0.006	31.948	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	276	SER	0	0.026	0.032	33.655	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ALA)