FMO DATABASE

FMODB ID: QNYKY

Calculation Name: 4RVS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RVS

Chain ID: A

ChEMBL ID:

UniProt ID: O53146

Base Structure: X-ray

Registration Date: 2023-09-26

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4425156.419016
FMO2-HF: Nuclear repulsion	4307162.606886
FMO2-HF: Total energy	-117993.812129
FMO2-MP2: Total energy	-118345.338435

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-3.23	3.209	3.209	-4.472	-5.176	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.010

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	3	HIS	1	0.853	0.924	3.834	2.839	5.012	-0.003	-1.239	-0.931	0.004
4	A	4	ALA	0	0.029	0.012	6.374	-0.192	-0.192	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.012	-0.001	8.701	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.903	-0.959	10.505	0.866	0.866	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.022	-0.004	12.660	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.024	0.000	14.435	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.905	-0.957	16.805	0.196	0.196	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.021	0.019	20.384	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.000	-0.013	22.705	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.005	0.010	24.182	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.017	-0.015	22.025	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.019	-0.011	20.233	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.016	0.009	18.822	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.040	-0.004	16.304	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.964	0.993	10.918	-0.186	-0.186	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.018	0.006	9.490	0.085	0.085	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.046	-0.032	6.982	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.887	-0.931	2.051	-2.022	-1.499	1.262	-0.738	-1.046	0.002
21	A	21	GLN	0	-0.027	-0.023	3.159	-0.852	0.125	0.279	-0.402	-0.855	0.001
22	A	22	PRO	0	0.016	-0.008	2.564	-0.688	1.583	1.632	-2.042	-1.861	-0.016
23	A	23	GLN	0	-0.006	0.001	3.140	-1.724	-1.323	0.040	-0.045	-0.395	-0.001
24	A	24	PRO	0	0.008	-0.001	4.747	0.327	0.421	-0.001	-0.006	-0.088	0.000
25	A	25	GLN	0	-0.021	-0.014	7.121	-0.247	-0.247	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.030	0.010	10.899	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.062	0.014	14.452	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.039	-0.039	17.226	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.006	0.008	20.918	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.872	-0.912	16.057	0.200	0.200	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.000	-0.001	17.144	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.013	9.136	0.037	0.037	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	-0.004	13.107	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.894	0.956	9.114	1.134	1.134	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.024	-0.007	12.261	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.827	-0.910	14.624	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.057	-0.043	17.470	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.004	0.015	14.054	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.008	0.002	18.442	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.026	-0.011	20.290	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.043	-0.029	22.639	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.033	-0.009	24.778	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.024	0.037	24.916	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.735	-0.850	20.865	0.058	0.058	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.051	-0.046	22.429	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.024	0.003	24.577	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.026	0.013	21.474	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.747	0.854	19.829	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.050	-0.047	21.806	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.024	0.009	24.516	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.075	-0.031	25.757	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.052	-0.025	26.238	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.028	0.013	25.316	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.858	0.924	16.976	-0.256	-0.256	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.892	-0.941	19.022	0.280	0.280	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.060	-0.016	18.038	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.015	-0.004	13.654	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.039	-0.032	14.378	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.057	0.047	9.537	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.050	-0.017	12.882	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	0.017	15.478	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.038	-0.028	17.193	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.811	-0.872	19.381	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.003	-0.003	15.566	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.034	-0.011	18.854	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.051	0.019	16.582	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.024	0.025	14.423	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.029	-0.012	15.060	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.849	-0.927	10.795	-0.648	-0.648	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.022	-0.020	13.000	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.005	0.001	14.720	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.030	0.033	16.836	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.045	-0.028	17.869	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.016	-0.006	20.922	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.014	0.010	20.852	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.065	-0.060	23.381	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.034	0.003	25.930	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.049	-0.012	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.873	-0.904	27.122	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.026	-0.022	24.250	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.017	0.017	27.470	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.042	-0.025	21.499	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.055	-0.032	22.090	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.010	-0.008	16.455	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.014	-0.001	17.975	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.781	-0.866	19.292	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.848	0.915	19.692	0.152	0.152	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.017	-0.013	19.118	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.000	0.004	20.947	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.008	-0.017	20.088	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.010	-0.004	21.791	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.053	-0.020	21.960	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.019	0.020	16.437	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.002	-0.008	15.106	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.039	0.018	12.608	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.030	-0.024	12.375	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.035	-0.030	13.980	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.038	-0.010	8.613	0.118	0.118	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.865	-0.929	7.112	-1.907	-1.907	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.013	-0.022	6.160	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.051	0.006	9.235	0.199	0.199	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.021	-0.007	11.659	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.051	0.016	14.282	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.034	0.020	18.081	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.038	0.019	21.248	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.035	-0.017	22.787	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.035	-0.023	23.703	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.006	0.006	20.618	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.015	0.002	23.584	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.850	0.899	24.171	0.066	0.066	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.054	-0.026	23.851	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.011	0.010	26.176	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.908	-0.955	27.293	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.935	-0.962	28.593	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.030	-0.008	27.724	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.042	0.003	26.044	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.061	-0.001	21.214	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.807	-0.880	22.608	-0.165	-0.165	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.012	0.031	24.224	0.016	0.016	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.061	0.022	24.313	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.031	-0.022	21.453	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.038	-0.029	23.298	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.023	0.014	26.285	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.012	0.026	24.898	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.024	0.016	26.234	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.767	0.859	26.725	0.029	0.029	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.070	0.027	31.079	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.027	0.008	28.341	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.067	-0.049	32.069	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.001	-0.010	34.396	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.023	0.028	35.580	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.042	0.017	34.265	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.046	-0.020	38.201	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.015	0.015	40.449	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.887	0.938	40.380	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.063	-0.028	40.485	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.043	-0.012	40.783	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.057	-0.062	43.486	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.030	-0.012	45.520	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.013	0.017	45.294	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.829	0.893	47.847	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.927	0.970	48.858	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.014	0.000	52.107	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.787	-0.840	51.176	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.007	-0.011	52.217	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.038	-0.015	46.928	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.008	0.013	48.269	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.004	42.184	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.031	0.015	44.050	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.028	-0.013	40.397	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.027	0.021	40.410	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.008	-0.002	40.409	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.011	0.001	36.622	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.003	-0.012	33.309	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.035	0.011	33.837	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.021	0.018	35.818	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.033	0.028	35.837	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.027	0.024	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.037	-0.016	37.455	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.020	-0.019	40.294	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.019	0.038	37.297	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.019	0.014	35.736	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.015	-0.002	41.459	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.022	-0.002	44.704	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.007	0.009	41.969	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.045	-0.031	42.764	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.052	-0.034	46.506	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.051	-0.021	47.404	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.823	0.898	49.169	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.010	-0.006	45.495	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.055	0.032	48.916	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.002	0.004	45.080	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.017	-0.003	46.045	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.043	-0.026	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.046	0.014	43.636	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.078	-0.067	43.337	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.063	0.039	46.040	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.778	-0.882	41.968	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.901	0.950	39.725	0.012	0.012	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.036	0.030	43.010	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.865	0.913	44.031	0.036	0.036	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.007	-0.002	38.860	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.015	-0.004	42.415	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.903	0.928	43.956	0.028	0.028	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.878	-0.911	43.391	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.023	0.004	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.034	0.008	42.479	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.076	-0.026	45.872	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.856	-0.908	47.669	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.006	-0.007	50.894	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.056	-0.026	47.340	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.035	-0.009	49.761	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.793	-0.898	49.337	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.017	-0.031	43.127	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.048	-0.013	49.557	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.854	-0.910	52.541	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.927	54.997	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.039	-0.012	55.209	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.016	-0.003	56.165	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.058	-0.039	58.181	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.003	-0.002	51.026	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.021	0.008	56.544	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.013	-0.001	57.538	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.908	0.961	55.468	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.003	-0.006	53.707	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.830	0.924	56.705	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.936	-0.963	59.890	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.034	-0.012	55.417	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.041	-0.032	56.183	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.001	0.014	59.306	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.022	-0.017	62.353	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.065	-0.040	59.066	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.047	0.024	57.421	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.022	-0.016	51.742	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.027	0.008	52.542	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.011	0.006	47.958	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.020	-0.005	47.252	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.006	0.003	42.404	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.767	-0.866	43.788	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.069	0.028	39.849	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.026	-0.021	39.512	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.046	0.029	42.099	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.041	-0.011	44.123	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.010	-0.026	45.277	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.011	-0.017	46.006	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.017	0.007	47.082	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.748	-0.854	48.912	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.047	0.023	51.622	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.066	-0.037	47.875	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.017	-0.008	50.971	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.014	0.010	53.261	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.001	-0.021	53.356	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.055	-0.002	51.109	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	0.020	55.064	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.025	-0.004	56.790	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.837	0.926	56.410	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.047	0.038	53.615	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.037	-0.029	47.527	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.007	0.007	46.969	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.030	0.002	43.198	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.017	-0.003	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.049	0.017	37.067	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.037	-0.022	37.596	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.012	-0.025	38.478	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.019	0.001	37.915	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.057	-0.013	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.043	0.021	41.254	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.028	-0.014	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.008	0.008	43.087	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.005	0.000	46.300	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.001	-0.011	49.116	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.009	0.009	49.616	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.817	-0.911	52.306	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.012	-0.006	54.739	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLN	0	0.021	0.005	56.251	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.820	0.881	53.734	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.004	0.006	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.041	-0.020	56.355	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.022	0.005	59.891	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.015	0.003	56.736	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.012	0.010	58.757	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.058	-0.047	58.647	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.049	0.003	53.702	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.008	0.005	50.585	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.001	0.003	47.545	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.032	-0.016	44.366	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.875	0.944	37.578	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.013	0.015	39.021	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.031	-0.010	34.496	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.047	0.016	29.352	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.044	0.032	30.192	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.055	-0.031	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.051	-0.032	34.714	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.017	0.014	30.029	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.943	0.977	30.966	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.016	0.014	31.784	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.096	0.040	29.233	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.944	-0.946	29.884	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.812	-0.895	33.107	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.000	-0.011	25.620	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.003	-0.015	29.828	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.058	-0.026	31.092	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.743	0.840	32.938	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.033	0.007	29.178	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.014	0.000	31.207	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.774	-0.868	33.036	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.029	-0.003	30.433	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.015	-0.027	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.853	-0.911	32.575	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.029	-0.016	35.903	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.075	-0.051	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.047	0.037	34.415	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.124	-0.063	35.069	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.977	-0.986	37.134	-0.062	-0.062	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.052	-0.012	38.600	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.064	-0.035	35.459	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.016	0.005	35.346	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.001	-0.021	30.278	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.017	0.019	31.581	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.007	-0.009	26.358	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.000	0.013	29.443	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.028	-0.018	26.347	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.845	0.903	23.114	0.171	0.171	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.063	-0.040	19.986	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.039	0.019	16.210	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.006	0.000	10.369	0.027	0.027	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.024	0.003	12.996	0.055	0.055	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.918	-0.959	14.138	-0.112	-0.112	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.008	0.010	16.158	0.017	0.017	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.007	0.002	17.719	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.920	0.942	19.491	0.094	0.094	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.018	0.014	20.853	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.039	0.016	20.714	0.012	0.012	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.005	-0.004	23.478	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.801	-0.872	25.674	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.009	0.028	25.580	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.818	-0.905	26.428	0.032	0.032	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.054	-0.026	29.369	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.851	0.916	31.254	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.877	0.946	30.048	0.029	0.029	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.027	0.025	27.439	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.011	-0.009	30.909	0.007	0.007	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.020	0.011	32.356	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.036	-0.029	27.595	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.010	-0.008	23.434	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.005	-0.001	21.620	0.007	0.007	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.042	-0.019	16.345	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.026	0.009	17.472	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.017	0.003	11.928	-0.023	-0.023	0.000	0.000	0.000	0.000

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