FMO DATABASE

FMODB ID: 66KKZ

Calculation Name: 3IF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H900

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	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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2966230.676788
FMO2-HF: Nuclear repulsion	2862577.610841
FMO2-HF: Total energy	-103653.065947
FMO2-MP2: Total energy	-103957.706131

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:-4:GLY)

Summations of interaction energy for fragment #1(A:-4: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.
-4.102	-0.59	0.512	-1.815	-2.209	-0.007

Interaction energy analysis for fragmet #1(A:-4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.011

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	-2	LEU	0	0.000	-0.007	3.065	-1.460	0.353	0.093	-0.786	-1.120	0.005
4	A	-1	GLY	0	-0.030	-0.009	4.349	-0.441	-0.401	-0.001	-0.024	-0.015	0.000
5	A	0	SER	0	-0.032	-0.007	6.299	-0.293	-0.293	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.051	0.009	8.062	0.159	0.159	0.000	0.000	0.000	0.000
7	A	2	TRP	0	0.007	-0.009	7.431	0.082	0.082	0.000	0.000	0.000	0.000
8	A	3	GLU	-1	-0.903	-0.917	6.873	0.749	0.749	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.959	0.960	7.910	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.008	0.011	10.811	0.022	0.022	0.000	0.000	0.000	0.000
11	A	6	ASN	0	-0.012	-0.017	7.110	0.096	0.096	0.000	0.000	0.000	0.000
12	A	7	CYS	0	-0.021	0.014	7.973	0.095	0.095	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.048	0.024	5.823	0.109	0.109	0.000	0.000	0.000	0.000
14	A	9	ALA	0	0.001	-0.009	7.077	0.029	0.029	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.730	-0.849	10.442	0.205	0.205	0.000	0.000	0.000	0.000
16	A	11	ASP	-1	-0.839	-0.924	7.997	0.458	0.458	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.065	-0.023	9.167	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	13	TYR	0	0.041	0.012	10.519	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	14	SER	0	0.029	0.017	13.208	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	15	ARG	1	0.889	0.940	9.467	-0.516	-0.516	0.000	0.000	0.000	0.000
21	A	16	LEU	0	-0.002	-0.008	13.624	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	17	LEU	0	0.010	0.013	15.862	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	18	GLN	0	-0.013	-0.003	15.270	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.920	0.971	16.000	-0.261	-0.261	0.000	0.000	0.000	0.000
25	A	20	PHE	0	0.063	0.040	19.988	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	21	ASN	0	-0.006	-0.019	21.883	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.979	-0.976	20.993	0.142	0.142	0.000	0.000	0.000	0.000
28	A	23	GLU	-1	-0.788	-0.934	22.972	0.104	0.104	0.000	0.000	0.000	0.000
29	A	24	LYS	1	0.765	0.928	25.317	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	25	LYS	1	0.868	0.909	27.503	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	26	GLY	0	0.036	0.040	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	27	ILE	0	0.010	-0.010	25.767	0.005	0.005	0.000	0.000	0.000	0.000
33	A	28	ARG	1	0.852	0.906	17.722	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.931	0.985	22.084	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.800	-0.897	17.833	0.131	0.131	0.000	0.000	0.000	0.000
36	A	31	PRO	0	-0.035	-0.002	16.954	0.014	0.014	0.000	0.000	0.000	0.000
37	A	32	PHE	0	0.010	0.003	11.753	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.053	0.012	10.631	0.026	0.026	0.000	0.000	0.000	0.000
39	A	34	TYR	0	-0.068	-0.030	5.607	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.867	-0.960	2.677	-1.288	0.371	0.420	-1.005	-1.074	-0.012
41	A	36	ALA	0	-0.009	0.013	6.299	-0.180	-0.180	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.856	-0.938	8.206	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	38	VAL	0	0.009	0.011	8.331	0.047	0.047	0.000	0.000	0.000	0.000
44	A	39	GLN	0	-0.013	-0.010	10.231	0.040	0.040	0.000	0.000	0.000	0.000
45	A	40	VAL	0	0.004	-0.011	12.252	0.010	0.010	0.000	0.000	0.000	0.000
46	A	41	GLN	0	0.018	0.015	15.046	0.000	0.000	0.000	0.000	0.000	0.000
47	A	42	LEU	0	-0.037	-0.015	18.814	0.012	0.012	0.000	0.000	0.000	0.000
48	A	43	ILE	0	0.000	0.006	21.339	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	44	SER	0	0.011	-0.012	24.750	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.887	0.927	27.751	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	46	GLY	0	0.092	0.051	31.424	0.000	0.000	0.000	0.000	0.000	0.000
52	A	47	GLN	0	-0.052	0.004	26.295	0.002	0.002	0.000	0.000	0.000	0.000
53	A	48	PRO	0	0.001	-0.016	28.816	0.001	0.001	0.000	0.000	0.000	0.000
54	A	49	ASN	0	0.091	0.055	26.628	0.009	0.009	0.000	0.000	0.000	0.000
55	A	50	PRO	0	-0.033	-0.028	23.698	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	51	LEU	0	0.029	0.017	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.889	0.950	27.303	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.067	-0.023	28.697	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	54	ILE	0	-0.042	-0.019	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	55	LEU	0	0.009	0.025	27.342	0.000	0.000	0.000	0.000	0.000	0.000
61	A	56	ASN	0	0.014	-0.020	31.745	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	57	GLU	-1	-0.898	-0.929	30.851	0.072	0.072	0.000	0.000	0.000	0.000
63	A	58	ASN	0	-0.049	-0.041	30.730	0.007	0.007	0.000	0.000	0.000	0.000
64	A	59	ASP	-1	-0.869	-0.918	28.050	0.089	0.089	0.000	0.000	0.000	0.000
65	A	60	ILE	0	-0.039	-0.035	25.326	0.001	0.001	0.000	0.000	0.000	0.000
66	A	61	VAL	0	-0.004	-0.002	22.264	0.006	0.006	0.000	0.000	0.000	0.000
67	A	62	PHE	0	-0.005	-0.011	17.638	0.003	0.003	0.000	0.000	0.000	0.000
68	A	63	ILE	0	-0.029	-0.013	18.959	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	64	VAL	0	-0.016	-0.011	12.514	0.012	0.012	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.914	-0.974	14.675	0.098	0.098	0.000	0.000	0.000	0.000
71	A	66	LYS	1	0.919	0.966	13.168	0.044	0.044	0.000	0.000	0.000	0.000
72	A	67	VAL	0	-0.044	-0.017	12.362	0.003	0.003	0.000	0.000	0.000	0.000
73	A	68	PRO	0	-0.007	0.003	14.935	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.025	0.013	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	98	PRO	0	-0.040	-0.034	21.161	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	99	LEU	0	0.006	0.012	17.725	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	100	ALA	0	-0.006	-0.005	17.632	0.018	0.018	0.000	0.000	0.000	0.000
78	A	101	LEU	0	-0.016	-0.003	11.299	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	102	PRO	0	0.074	0.031	12.625	0.003	0.003	0.000	0.000	0.000	0.000
80	A	103	VAL	0	0.012	0.013	14.409	0.048	0.048	0.000	0.000	0.000	0.000
81	A	104	GLY	0	-0.001	-0.003	14.261	0.030	0.030	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.914	0.960	5.601	-0.817	-0.817	0.000	0.000	0.000	0.000
83	A	106	ALA	0	0.053	0.025	11.107	0.116	0.116	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.975	0.984	13.632	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	108	GLN	0	0.037	0.024	7.217	0.102	0.102	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.020	0.004	8.063	0.069	0.069	0.000	0.000	0.000	0.000
87	A	110	ILE	0	0.011	0.010	11.347	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.012	0.015	13.737	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	112	LEU	0	0.008	-0.009	7.522	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	113	TYR	0	-0.035	-0.028	12.112	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	114	THR	0	-0.005	-0.005	14.919	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	115	MET	0	-0.052	-0.040	12.816	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	116	ALA	0	-0.002	0.001	13.707	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.831	0.905	15.505	-0.274	-0.274	0.000	0.000	0.000	0.000
95	A	118	ASN	0	-0.009	0.009	18.678	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	119	PRO	0	0.032	0.020	20.250	0.004	0.004	0.000	0.000	0.000	0.000
97	A	120	ASN	0	-0.048	-0.040	22.440	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	121	MET	0	-0.058	-0.011	13.123	0.001	0.001	0.000	0.000	0.000	0.000
99	A	122	THR	0	-0.005	-0.005	17.894	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	123	HIS	0	0.021	0.023	16.578	0.029	0.029	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.060	-0.057	13.780	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.877	0.932	11.341	-0.248	-0.248	0.000	0.000	0.000	0.000
103	A	126	ILE	0	-0.048	-0.017	15.053	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	127	ASN	0	0.019	0.008	18.136	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.012	-0.008	21.620	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.006	0.003	22.270	0.011	0.011	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.007	0.006	19.234	0.001	0.001	0.000	0.000	0.000	0.000
108	A	131	THR	0	-0.034	-0.024	21.825	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.037	0.002	21.763	0.018	0.018	0.000	0.000	0.000	0.000
110	A	133	LEU	0	-0.069	-0.036	17.583	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	134	PRO	0	0.027	0.014	21.614	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.086	0.063	20.942	0.026	0.026	0.000	0.000	0.000	0.000
113	A	136	LEU	0	-0.029	-0.002	14.440	0.006	0.006	0.000	0.000	0.000	0.000
114	A	137	TRP	0	0.035	0.020	18.980	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.022	-0.021	14.079	0.012	0.012	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.960	0.996	17.260	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	140	CYS	0	-0.070	-0.031	16.936	0.018	0.018	0.000	0.000	0.000	0.000
118	A	141	ASP	-1	-0.812	-0.918	18.222	0.050	0.050	0.000	0.000	0.000	0.000
119	A	142	SER	0	-0.035	-0.009	20.203	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	143	SER	0	-0.056	-0.037	19.996	0.000	0.000	0.000	0.000	0.000	0.000
121	A	144	ASP	-1	-0.842	-0.907	20.867	0.071	0.071	0.000	0.000	0.000	0.000
122	A	145	PRO	0	0.012	0.004	22.691	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	146	GLU	-1	-0.975	-0.991	25.388	0.056	0.056	0.000	0.000	0.000	0.000
124	A	147	GLY	0	-0.090	-0.044	24.978	0.002	0.002	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.005	-0.018	21.268	0.002	0.002	0.000	0.000	0.000	0.000
126	A	149	CYS	0	-0.038	-0.026	21.928	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	TRP	0	0.006	-0.003	20.269	0.009	0.009	0.000	0.000	0.000	0.000
128	A	151	LEU	0	-0.008	-0.005	17.230	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.043	0.020	19.328	0.016	0.016	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.039	-0.020	19.194	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	154	GLU	-1	-0.864	-0.934	21.099	0.121	0.121	0.000	0.000	0.000	0.000
132	A	155	LEU	0	-0.032	0.000	21.142	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	156	ILE	0	0.025	0.021	24.818	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	157	THR	0	-0.027	-0.026	27.052	0.004	0.004	0.000	0.000	0.000	0.000
135	A	158	THR	0	-0.007	0.014	29.507	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	159	ASN	0	-0.021	-0.026	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.015	-0.011	28.653	0.002	0.002	0.000	0.000	0.000	0.000
138	A	161	SER	0	0.004	0.015	28.815	0.008	0.008	0.000	0.000	0.000	0.000
139	A	162	ILE	0	0.040	0.020	23.099	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	163	THR	0	0.006	-0.027	26.524	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.011	0.017	25.607	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	165	ILE	0	-0.006	-0.005	21.068	0.008	0.008	0.000	0.000	0.000	0.000
143	A	166	VAL	0	-0.020	0.008	24.420	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	167	LEU	0	-0.010	-0.013	20.395	0.015	0.015	0.000	0.000	0.000	0.000
145	A	168	TYR	0	-0.056	-0.024	23.099	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	169	VAL	0	0.017	-0.005	22.816	0.013	0.013	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.006	0.013	24.156	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	171	SER	0	0.040	0.026	25.013	0.003	0.003	0.000	0.000	0.000	0.000
149	A	172	CYS	0	-0.014	-0.018	27.476	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	173	LYS	1	0.942	0.973	29.443	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	174	ALA	0	0.028	0.014	32.328	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	ASP	-1	-0.842	-0.921	34.709	0.017	0.017	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.923	0.974	38.068	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.079	-0.047	41.151	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	TYR	0	0.038	0.014	39.945	0.001	0.001	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.009	-0.008	40.524	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.005	0.010	39.669	0.002	0.002	0.000	0.000	0.000	0.000
158	A	181	ASN	0	0.041	0.008	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.078	0.031	42.805	0.002	0.002	0.000	0.000	0.000	0.000
160	A	183	GLU	-1	-0.864	-0.927	43.667	0.031	0.031	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.042	-0.024	41.278	0.001	0.001	0.000	0.000	0.000	0.000
162	A	185	LEU	0	0.003	0.002	37.424	0.002	0.002	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.995	1.008	39.206	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	187	ASN	0	-0.006	-0.010	41.035	0.002	0.002	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.058	-0.014	34.479	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	HIS	0	0.013	0.004	34.493	0.003	0.003	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.952	0.971	37.194	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.921	0.944	38.525	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.921	0.975	28.489	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	193	HIS	0	-0.004	-0.008	30.800	0.004	0.004	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.013	0.014	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	195	LEU	0	0.028	0.021	37.438	0.000	0.000	0.000	0.000	0.000	0.000
173	A	196	SER	0	-0.009	-0.004	41.211	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	197	THR	0	-0.005	-0.010	44.450	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	198	VAL	0	0.014	0.000	40.449	0.002	0.002	0.000	0.000	0.000	0.000
176	A	199	THR	0	0.000	0.007	41.873	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.019	0.014	41.344	0.001	0.001	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.993	1.027	38.442	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	202	GLY	0	0.014	0.013	40.606	0.001	0.001	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.028	-0.028	37.563	0.001	0.001	0.000	0.000	0.000	0.000
181	A	204	ALA	0	0.000	0.011	40.814	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	205	GLN	0	-0.055	-0.037	36.623	0.000	0.000	0.000	0.000	0.000	0.000
183	A	206	TYR	0	-0.013	-0.005	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.909	-0.962	40.323	0.030	0.030	0.000	0.000	0.000	0.000
185	A	208	LEU	0	-0.034	-0.016	42.969	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	209	PHE	0	-0.005	-0.003	44.265	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.978	0.999	37.184	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	211	SER	0	0.008	0.007	40.263	0.000	0.000	0.000	0.000	0.000	0.000
189	A	222	GLN	0	0.003	-0.009	37.873	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	THR	0	-0.061	-0.031	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.006	0.006	38.439	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ILE	0	-0.001	0.005	40.322	0.002	0.002	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.012	0.013	40.006	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	227	LEU	0	-0.004	0.001	42.066	0.001	0.001	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.770	-0.860	38.283	0.046	0.046	0.000	0.000	0.000	0.000
196	A	229	ILE	0	-0.008	-0.014	41.779	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	230	SER	0	-0.032	-0.024	41.070	0.002	0.002	0.000	0.000	0.000	0.000
198	A	231	TRP	0	0.022	0.020	43.195	0.000	0.000	0.000	0.000	0.000	0.000
199	A	232	SER	0	-0.105	-0.078	44.122	0.002	0.002	0.000	0.000	0.000	0.000
200	A	233	PRO	0	-0.009	0.003	45.632	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	234	VAL	0	-0.032	-0.030	42.825	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	ASP	-1	-0.948	-0.975	46.062	0.028	0.028	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.902	-0.960	47.604	0.023	0.023	0.000	0.000	0.000	0.000
204	A	237	ILE	0	-0.041	-0.030	43.590	0.002	0.002	0.000	0.000	0.000	0.000
205	A	238	LEU	0	-0.027	-0.027	43.763	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	GLN	0	0.084	0.056	46.061	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	ILE	0	-0.013	-0.007	47.152	0.001	0.001	0.000	0.000	0.000	0.000
208	A	241	PRO	0	-0.023	-0.004	45.937	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	PRO	0	0.037	0.035	48.493	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.037	0.012	50.597	0.001	0.001	0.000	0.000	0.000	0.000
211	A	244	SER	0	-0.033	-0.005	51.231	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.069	-0.057	46.801	0.002	0.002	0.000	0.000	0.000	0.000
213	A	246	THR	0	-0.004	0.002	43.587	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	ALA	0	-0.005	-0.019	44.587	0.000	0.000	0.000	0.000	0.000	0.000
215	A	248	THR	0	-0.016	-0.005	41.267	0.000	0.000	0.000	0.000	0.000	0.000
216	A	249	LEU	0	0.032	0.025	43.408	0.000	0.000	0.000	0.000	0.000	0.000
217	A	250	ASN	0	-0.066	-0.039	37.540	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	ILE	0	0.021	0.005	40.244	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	252	LYS	1	0.952	0.975	32.834	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	264	HIS	0	-0.027	-0.030	49.304	0.001	0.001	0.000	0.000	0.000	0.000
221	A	265	LEU	0	0.024	0.043	47.111	0.000	0.000	0.000	0.000	0.000	0.000
222	A	266	TYR	0	0.050	0.010	50.465	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	267	ARG	1	0.954	0.941	53.311	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	268	GLU	-1	-0.906	-0.950	55.054	0.015	0.015	0.000	0.000	0.000	0.000
225	A	269	LEU	0	0.008	0.007	49.158	0.000	0.000	0.000	0.000	0.000	0.000
226	A	270	LYS	1	0.958	0.966	50.182	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	271	PHE	0	0.008	0.005	51.443	0.000	0.000	0.000	0.000	0.000	0.000
228	A	272	LEU	0	0.017	0.013	51.014	0.000	0.000	0.000	0.000	0.000	0.000
229	A	273	LEU	0	-0.002	-0.013	46.467	0.000	0.000	0.000	0.000	0.000	0.000
230	A	274	VAL	0	0.017	0.034	48.839	0.000	0.000	0.000	0.000	0.000	0.000
231	A	275	LEU	0	-0.001	-0.005	50.811	0.000	0.000	0.000	0.000	0.000	0.000
232	A	276	ALA	0	-0.033	-0.011	48.206	0.000	0.000	0.000	0.000	0.000	0.000
233	A	277	ASP	-1	-0.841	-0.936	45.662	0.019	0.019	0.000	0.000	0.000	0.000
234	A	278	GLY	0	0.020	0.028	47.362	0.000	0.000	0.000	0.000	0.000	0.000
235	A	279	LEU	0	-0.043	-0.019	50.061	0.000	0.000	0.000	0.000	0.000	0.000
236	A	280	ARG	1	0.813	0.925	42.173	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	281	THR	0	-0.073	-0.062	43.956	0.000	0.000	0.000	0.000	0.000	0.000
238	A	282	GLY	0	0.015	0.011	46.550	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	283	VAL	0	-0.041	-0.016	47.499	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	284	THR	0	-0.021	-0.018	49.275	0.001	0.001	0.000	0.000	0.000	0.000
241	A	285	GLU	-1	-0.930	-0.950	47.863	0.009	0.009	0.000	0.000	0.000	0.000
242	A	286	TRP	0	-0.037	-0.034	51.602	0.001	0.001	0.000	0.000	0.000	0.000
243	A	287	LEU	0	-0.040	-0.015	52.652	0.000	0.000	0.000	0.000	0.000	0.000
244	A	288	GLU	-1	-0.900	-0.942	55.983	0.008	0.008	0.000	0.000	0.000	0.000
245	A	289	PRO	0	-0.035	-0.006	58.823	0.001	0.001	0.000	0.000	0.000	0.000
246	A	290	LEU	0	0.015	-0.013	59.925	0.000	0.000	0.000	0.000	0.000	0.000
247	A	291	GLU	-1	-0.948	-0.954	63.481	0.009	0.009	0.000	0.000	0.000	0.000
248	A	292	ALA	0	-0.023	-0.016	66.873	0.000	0.000	0.000	0.000	0.000	0.000
249	A	293	LYS	1	0.914	0.971	69.475	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	294	SER	0	-0.001	0.006	67.881	0.000	0.000	0.000	0.000	0.000	0.000
251	A	295	ALA	0	0.037	-0.003	65.127	0.000	0.000	0.000	0.000	0.000	0.000
252	A	296	VAL	0	0.047	0.014	67.190	0.000	0.000	0.000	0.000	0.000	0.000
253	A	297	GLU	-1	-0.886	-0.933	70.286	0.006	0.006	0.000	0.000	0.000	0.000
254	A	298	LEU	0	0.033	0.015	67.547	0.000	0.000	0.000	0.000	0.000	0.000
255	A	299	VAL	0	-0.001	0.008	68.179	0.000	0.000	0.000	0.000	0.000	0.000
256	A	300	GLN	0	-0.017	-0.011	71.226	0.000	0.000	0.000	0.000	0.000	0.000
257	A	301	GLU	-1	-0.911	-0.969	74.371	0.007	0.007	0.000	0.000	0.000	0.000
258	A	302	PHE	0	-0.003	0.003	70.492	0.000	0.000	0.000	0.000	0.000	0.000
259	A	303	LEU	0	-0.011	-0.023	73.335	0.000	0.000	0.000	0.000	0.000	0.000
260	A	304	ASN	0	-0.027	-0.023	76.041	0.000	0.000	0.000	0.000	0.000	0.000
261	A	305	ASP	-1	-0.872	-0.941	77.206	0.008	0.008	0.000	0.000	0.000	0.000
262	A	306	LEU	0	-0.021	0.007	74.142	0.000	0.000	0.000	0.000	0.000	0.000
263	A	307	ASN	0	-0.074	-0.022	78.637	0.000	0.000	0.000	0.000	0.000	0.000
264	A	308	LYS	1	0.820	0.909	80.832	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	309	LEU	0	-0.024	0.002	81.120	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:GLY)