FMO DATABASE

FMODB ID: 827ZY

Calculation Name: 2QY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XCQ7

Base Structure: X-ray

Registration Date: 2023-03-14

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3358641.223995
FMO2-HF: Nuclear repulsion	3260432.066559
FMO2-HF: Total energy	-98209.157435
FMO2-MP2: Total energy	-98497.333357

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:20:SER)

Summations of interaction energy for fragment #1(A:20:SER)

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.
-7.122	-1.024	4.014	-3.677	-6.435	0.006

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : -0.004

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	22	LYS	1	0.884	0.952	2.639	-7.442	-4.516	1.070	-1.380	-2.616	0.014
4	A	23	HIS	0	0.039	0.013	2.221	-2.031	-1.180	1.050	-0.813	-1.088	0.003
5	A	24	TYR	0	-0.003	0.006	2.431	-0.409	0.889	0.477	-0.794	-0.982	-0.003
6	A	25	SER	0	-0.005	-0.005	2.682	2.236	3.209	1.418	-0.688	-1.702	-0.008
7	A	26	ILE	0	-0.030	0.004	5.196	0.202	0.252	-0.001	-0.002	-0.047	0.000
8	A	27	GLN	0	0.030	0.013	5.930	0.174	0.174	0.000	0.000	0.000	0.000
9	A	28	PRO	0	-0.051	-0.039	7.263	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	29	ALA	0	-0.017	-0.008	10.520	0.004	0.004	0.000	0.000	0.000	0.000
11	A	30	ASN	0	-0.035	-0.004	13.836	0.018	0.018	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.019	-0.017	15.246	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.889	-0.927	18.794	0.066	0.066	0.000	0.000	0.000	0.000
14	A	33	PHE	0	-0.048	-0.031	20.882	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	34	ASN	0	0.047	0.028	24.787	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	35	ALA	0	0.019	-0.008	27.889	0.001	0.001	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.959	-0.967	31.170	0.033	0.033	0.000	0.000	0.000	0.000
18	A	37	GLY	0	-0.004	-0.004	28.657	0.000	0.000	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.004	0.006	27.567	0.002	0.002	0.000	0.000	0.000	0.000
20	A	39	PRO	0	0.002	0.023	23.069	0.002	0.002	0.000	0.000	0.000	0.000
21	A	40	VAL	0	-0.008	-0.011	23.428	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	41	SER	0	0.019	0.023	18.715	0.007	0.007	0.000	0.000	0.000	0.000
23	A	42	ARG	1	0.811	0.874	17.800	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	43	ASP	-1	-0.879	-0.930	14.632	0.114	0.114	0.000	0.000	0.000	0.000
25	A	44	PHE	0	-0.012	-0.021	17.182	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.872	-0.921	20.935	0.048	0.048	0.000	0.000	0.000	0.000
27	A	46	ASP	-1	-0.923	-0.964	23.433	0.027	0.027	0.000	0.000	0.000	0.000
28	A	47	VAL	0	-0.038	-0.016	24.178	0.005	0.005	0.000	0.000	0.000	0.000
29	A	48	TYR	0	0.032	-0.003	18.335	0.000	0.000	0.000	0.000	0.000	0.000
30	A	49	PHE	0	-0.022	-0.005	25.218	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	50	SER	0	-0.032	-0.016	28.837	0.001	0.001	0.000	0.000	0.000	0.000
32	A	51	ASN	0	-0.005	-0.021	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.874	-0.923	32.934	0.026	0.026	0.000	0.000	0.000	0.000
34	A	53	ASN	0	-0.035	-0.029	35.585	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.025	0.024	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	55	LEU	0	0.044	0.042	33.194	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	56	GLU	-1	-0.806	-0.894	34.451	0.013	0.013	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.877	-0.923	34.253	0.017	0.017	0.000	0.000	0.000	0.000
39	A	58	THR	0	0.009	-0.003	30.879	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	59	ARG	1	0.834	0.871	33.563	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	60	TYR	0	-0.047	-0.029	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	61	VAL	0	-0.021	-0.030	33.574	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	62	PHE	0	0.023	0.010	30.109	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	63	LEU	0	0.049	0.034	34.329	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	64	GLY	0	-0.006	-0.015	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	65	GLY	0	-0.057	-0.027	37.920	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	66	ASN	0	-0.007	0.003	33.980	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	67	GLN	0	-0.037	-0.019	38.188	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.007	-0.002	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.904	-0.960	39.547	0.007	0.007	0.000	0.000	0.000	0.000
51	A	70	ALA	0	-0.024	-0.014	41.970	0.000	0.000	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.864	0.923	38.129	0.005	0.005	0.000	0.000	0.000	0.000
53	A	72	PHE	0	0.001	0.007	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	73	PRO	0	-0.025	-0.011	42.313	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.929	-0.964	45.553	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	75	HIS	0	-0.080	-0.029	38.692	0.000	0.000	0.000	0.000	0.000	0.000
57	A	76	PRO	0	0.018	0.017	43.024	0.000	0.000	0.000	0.000	0.000	0.000
58	A	77	HIS	0	-0.067	-0.047	40.190	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	78	PRO	0	-0.014	-0.005	39.628	0.001	0.001	0.000	0.000	0.000	0.000
60	A	79	LEU	0	-0.066	-0.034	32.965	0.001	0.001	0.000	0.000	0.000	0.000
61	A	80	PHE	0	0.033	0.026	34.706	0.000	0.000	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.018	-0.022	30.175	0.000	0.000	0.000	0.000	0.000	0.000
63	A	82	VAL	0	0.005	0.005	29.483	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	ALA	0	-0.003	0.013	26.678	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.747	-0.881	24.830	0.010	0.010	0.000	0.000	0.000	0.000
66	A	85	SER	0	-0.013	-0.031	23.402	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	86	GLY	0	0.022	-0.003	21.090	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	87	PHE	0	-0.044	0.012	19.829	0.003	0.003	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.040	0.011	20.156	0.004	0.004	0.000	0.000	0.000	0.000
70	A	89	THR	0	-0.036	-0.030	20.088	0.003	0.003	0.000	0.000	0.000	0.000
71	A	90	GLY	0	0.051	0.016	22.479	0.003	0.003	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.030	0.003	24.258	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	92	ASN	0	-0.049	-0.063	27.264	0.000	0.000	0.000	0.000	0.000	0.000
74	A	93	PHE	0	0.033	0.013	26.022	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	94	LEU	0	-0.008	-0.008	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	95	THR	0	-0.016	-0.016	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	96	LEU	0	-0.034	-0.018	30.853	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	97	TRP	0	-0.009	0.004	28.238	0.000	0.000	0.000	0.000	0.000	0.000
79	A	98	GLN	0	0.014	0.019	32.764	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	99	ALA	0	0.032	0.019	35.456	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	100	PHE	0	-0.044	-0.034	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	101	ASP	-1	-0.794	-0.904	36.043	0.010	0.010	0.000	0.000	0.000	0.000
83	A	102	GLN	0	-0.030	-0.019	38.148	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	103	PHE	0	-0.036	-0.025	40.175	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	104	ARG	1	0.913	0.950	38.909	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.955	-0.965	42.159	0.009	0.009	0.000	0.000	0.000	0.000
87	A	106	ALA	0	-0.044	-0.016	44.391	0.000	0.000	0.000	0.000	0.000	0.000
88	A	107	HIS	0	-0.037	-0.017	45.365	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	108	PRO	0	0.013	0.025	45.122	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	109	GLN	0	-0.056	-0.055	45.957	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	110	ALA	0	0.057	0.052	44.888	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	111	GLN	0	0.012	0.007	44.197	0.000	0.000	0.000	0.000	0.000	0.000
93	A	112	LEU	0	-0.046	0.003	38.165	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	113	GLN	0	-0.069	-0.036	40.291	0.002	0.002	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.944	0.971	35.071	0.015	0.015	0.000	0.000	0.000	0.000
96	A	115	LEU	0	0.048	0.024	31.632	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	116	HIS	0	-0.045	-0.016	26.250	0.004	0.004	0.000	0.000	0.000	0.000
98	A	117	PHE	0	0.024	0.009	25.318	0.001	0.001	0.000	0.000	0.000	0.000
99	A	118	ILE	0	-0.020	-0.006	23.199	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	119	SER	0	0.008	-0.010	21.930	0.004	0.004	0.000	0.000	0.000	0.000
101	A	120	PHE	0	0.005	0.001	18.481	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	121	GLU	-1	-0.814	-0.909	15.694	0.047	0.047	0.000	0.000	0.000	0.000
103	A	122	LYS	1	0.972	0.994	11.993	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	123	PHE	0	-0.032	-0.017	11.979	0.009	0.009	0.000	0.000	0.000	0.000
105	A	124	PRO	0	0.005	0.022	11.367	0.003	0.003	0.000	0.000	0.000	0.000
106	A	125	LEU	0	0.055	0.030	13.277	0.026	0.026	0.000	0.000	0.000	0.000
107	A	126	THR	0	0.026	0.018	12.710	0.003	0.003	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.931	0.955	14.978	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	128	ALA	0	0.001	0.007	17.535	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.800	-0.911	17.205	0.115	0.115	0.000	0.000	0.000	0.000
111	A	130	LEU	0	-0.052	-0.032	19.120	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.019	-0.005	20.879	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	132	LEU	0	0.011	0.006	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	133	ALA	0	-0.016	-0.007	23.246	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	134	HIS	1	0.863	0.923	23.947	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	135	GLN	0	-0.020	0.007	27.150	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.027	-0.017	27.916	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	137	TRP	0	-0.012	-0.005	26.416	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	138	PRO	0	0.035	0.008	32.595	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	139	GLU	-1	-0.826	-0.897	34.540	0.020	0.020	0.000	0.000	0.000	0.000
121	A	140	LEU	0	-0.007	-0.014	30.875	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.002	0.012	31.095	0.000	0.000	0.000	0.000	0.000	0.000
123	A	142	PRO	0	0.064	0.036	31.179	0.002	0.002	0.000	0.000	0.000	0.000
124	A	143	TRP	0	-0.041	-0.018	30.521	0.002	0.002	0.000	0.000	0.000	0.000
125	A	144	ALA	0	-0.005	-0.013	27.384	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.948	-0.983	26.302	0.049	0.049	0.000	0.000	0.000	0.000
127	A	146	GLN	0	-0.015	-0.012	26.648	0.003	0.003	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.010	0.002	22.203	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	GLN	0	-0.023	-0.029	22.073	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	ALA	0	-0.029	-0.010	21.614	0.011	0.011	0.000	0.000	0.000	0.000
131	A	150	GLN	0	-0.051	-0.026	21.636	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	TRP	0	-0.055	-0.013	15.847	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	152	PRO	0	0.027	0.026	15.334	0.019	0.019	0.000	0.000	0.000	0.000
134	A	153	MET	0	-0.009	-0.021	10.789	0.055	0.055	0.000	0.000	0.000	0.000
135	A	154	PRO	0	0.000	0.013	8.346	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.005	-0.012	7.126	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	156	PRO	0	0.038	0.009	7.580	0.134	0.134	0.000	0.000	0.000	0.000
138	A	157	GLY	0	-0.007	0.017	10.538	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	158	CYS	0	-0.001	0.010	14.210	0.037	0.037	0.000	0.000	0.000	0.000
140	A	159	HIS	1	0.832	0.905	13.106	0.152	0.152	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.878	0.923	18.260	0.058	0.058	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.029	-0.012	19.961	0.004	0.004	0.000	0.000	0.000	0.000
143	A	162	LEU	0	-0.023	-0.019	23.681	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	163	LEU	0	-0.005	0.000	25.644	0.006	0.006	0.000	0.000	0.000	0.000
145	A	164	ASP	-1	-0.800	-0.901	29.157	0.005	0.005	0.000	0.000	0.000	0.000
146	A	165	GLU	-1	-0.968	-0.980	32.869	0.003	0.003	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.069	-0.036	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.791	0.885	33.619	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.062	0.031	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	169	THR	0	-0.047	0.000	26.565	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.001	0.010	22.378	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.784	-0.880	22.020	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.016	0.000	17.856	0.003	0.003	0.000	0.000	0.000	0.000
154	A	173	TRP	0	0.002	0.001	16.810	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	174	PHE	0	-0.033	-0.020	12.127	0.027	0.027	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.022	-0.016	11.799	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	176	ASP	-1	-0.852	-0.922	12.731	0.033	0.033	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.041	0.018	15.184	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	178	ASN	0	0.021	0.038	18.752	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	179	GLU	-1	-0.893	-0.951	14.666	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.088	-0.034	14.511	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.018	-0.010	18.086	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.009	-0.010	20.425	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	GLN	0	-0.015	-0.016	18.380	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.070	-0.011	21.476	0.001	0.001	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.759	-0.856	24.532	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	186	ASP	-1	-0.910	-0.979	26.628	-0.046	-0.046	0.000	0.000	0.000	0.000
168	A	187	SER	0	-0.132	-0.075	28.306	0.006	0.006	0.000	0.000	0.000	0.000
169	A	188	LEU	0	-0.040	-0.034	26.274	0.004	0.004	0.000	0.000	0.000	0.000
170	A	189	ASN	0	0.049	0.033	30.205	0.002	0.002	0.000	0.000	0.000	0.000
171	A	190	GLN	0	-0.063	-0.033	32.583	0.003	0.003	0.000	0.000	0.000	0.000
172	A	191	LYS	1	0.879	0.940	32.074	0.030	0.030	0.000	0.000	0.000	0.000
173	A	192	VAL	0	0.007	0.014	29.505	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	ASP	-1	-0.808	-0.893	32.727	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	194	ALA	0	-0.008	-0.002	33.661	0.002	0.002	0.000	0.000	0.000	0.000
176	A	195	TRP	0	0.042	0.014	25.897	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	PHE	0	-0.024	-0.022	28.503	0.002	0.002	0.000	0.000	0.000	0.000
178	A	197	LEU	0	0.012	0.005	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.778	-0.889	26.273	0.019	0.019	0.000	0.000	0.000	0.000
180	A	199	GLY	0	0.029	0.012	23.656	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	200	PHE	0	0.001	0.001	20.319	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.038	0.001	24.629	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	202	PRO	0	-0.010	-0.002	25.994	0.002	0.002	0.000	0.000	0.000	0.000
184	A	203	ALA	0	-0.017	-0.011	26.643	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.828	0.912	24.398	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	205	ASN	0	0.027	0.009	19.623	0.009	0.009	0.000	0.000	0.000	0.000
187	A	206	PRO	0	0.004	0.001	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.887	-0.938	18.696	0.037	0.037	0.000	0.000	0.000	0.000
189	A	208	MET	0	-0.055	-0.023	20.864	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	209	TRP	0	-0.057	-0.023	22.092	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	210	THR	0	0.032	-0.002	23.462	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	211	GLN	0	0.013	-0.020	26.383	0.000	0.000	0.000	0.000	0.000	0.000
193	A	212	ASN	0	-0.049	-0.023	22.625	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.046	0.030	23.876	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	214	PHE	0	-0.009	-0.016	25.985	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	ASN	0	0.058	0.013	29.429	0.001	0.001	0.000	0.000	0.000	0.000
197	A	216	ALA	0	-0.007	0.007	26.476	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	217	MET	0	-0.010	-0.012	26.826	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	ALA	0	0.007	-0.002	29.640	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.839	0.928	26.096	0.047	0.047	0.000	0.000	0.000	0.000
201	A	220	LEU	0	-0.013	-0.012	26.542	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	ALA	0	-0.022	0.006	31.212	0.001	0.001	0.000	0.000	0.000	0.000
203	A	222	ARG	1	0.910	0.969	34.135	0.016	0.016	0.000	0.000	0.000	0.000
204	A	223	PRO	0	0.053	0.017	37.109	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.030	-0.013	40.416	0.000	0.000	0.000	0.000	0.000	0.000
206	A	225	GLY	0	-0.033	0.001	37.327	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	THR	0	-0.038	-0.047	36.843	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	LEU	0	0.002	0.006	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.012	-0.001	33.631	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	THR	0	-0.007	-0.006	30.754	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	PHE	0	0.058	0.022	28.088	0.000	0.000	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.034	-0.004	31.139	0.001	0.001	0.000	0.000	0.000	0.000
213	A	232	SER	0	-0.020	-0.071	33.605	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	233	ALA	0	0.001	0.012	33.013	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	GLY	0	0.037	0.000	35.003	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	235	PHE	0	-0.045	-0.038	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	VAL	0	0.045	0.044	30.614	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.933	0.979	33.231	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	238	ARG	1	0.896	0.938	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	239	GLY	0	0.081	0.054	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.017	-0.004	31.585	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	241	GLN	0	-0.019	-0.015	34.828	0.000	0.000	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.992	-0.989	34.855	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	243	ALA	0	-0.020	-0.003	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	244	GLY	0	0.022	0.014	34.906	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	245	PHE	0	-0.041	-0.005	32.855	0.001	0.001	0.000	0.000	0.000	0.000
227	A	246	THR	0	-0.004	-0.006	38.315	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	MET	0	-0.059	-0.003	36.399	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	GLN	0	-0.037	-0.017	40.665	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.946	0.976	41.018	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	250	ARG	1	0.873	0.913	39.533	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.892	0.967	41.829	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	252	GLY	0	0.086	0.053	39.644	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	PHE	0	0.091	0.047	38.028	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.032	0.019	39.978	0.001	0.001	0.000	0.000	0.000	0.000
236	A	255	ARG	1	0.935	0.928	42.270	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.853	0.928	34.408	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	257	ARG	1	0.972	0.956	40.882	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	258	GLU	-1	-0.967	-0.936	40.096	0.005	0.005	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.001	0.069	36.690	0.001	0.001	0.000	0.000	0.000	0.000
241	A	260	LEU	0	-0.017	-0.012	35.337	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	CYS	0	-0.048	-0.034	36.703	0.001	0.001	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.045	0.013	38.001	0.000	0.000	0.000	0.000	0.000	0.000
244	A	263	VAL	0	0.004	0.014	38.650	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	MET	0	0.000	0.029	36.197	0.000	0.000	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.937	-0.974	39.506	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)