FMO DATABASE

FMODB ID: RY9Q8

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	OptHSide
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	-4417075.785475
FMO2-HF: Nuclear repulsion	4299082.202339
FMO2-HF: Total energy	-117993.583136
FMO2-MP2: Total energy	-118345.125008

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.
-4.709	2.014	2.883	-4.527	-5.078	-0.013

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 : -0.029 / q_NPA : -0.012

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	0.883	0.942	3.824	2.384	4.877	-0.024	-1.413	-1.056	0.006
4	A	4	ALA	0	0.026	0.013	6.674	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.027	-0.004	8.986	0.015	0.015	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.899	-0.950	10.699	0.915	0.915	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.027	-0.015	12.651	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.037	0.010	14.461	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.915	-0.960	16.874	0.215	0.215	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.023	0.014	20.412	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.009	-0.012	22.751	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.006	0.004	24.363	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.041	-0.006	22.134	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.030	-0.021	20.473	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.019	0.012	19.245	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.056	-0.006	16.559	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.970	0.996	11.346	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.007	-0.001	10.267	0.041	0.041	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.037	-0.027	7.521	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.901	-0.952	2.188	-2.209	-1.613	0.901	-0.549	-0.947	0.001
21	A	21	GLN	0	-0.028	-0.036	3.497	-0.220	0.414	0.041	-0.207	-0.468	0.001
22	A	22	PRO	0	0.019	0.003	2.537	-1.423	0.634	1.864	-2.046	-1.875	-0.019
23	A	23	GLN	0	-0.028	-0.009	2.897	-2.186	-1.359	0.102	-0.299	-0.630	-0.002
24	A	24	PRO	0	0.003	-0.005	4.455	0.578	0.694	-0.001	-0.013	-0.102	0.000
25	A	25	GLN	0	0.011	-0.006	7.194	-0.257	-0.257	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.017	0.019	10.506	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.026	0.005	13.875	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.021	-0.038	16.828	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.020	-0.003	20.474	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.879	-0.930	15.883	0.176	0.176	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.015	-0.011	16.691	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	-0.004	8.772	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.001	-0.003	12.796	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.958	0.989	9.479	1.078	1.078	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.042	-0.021	11.979	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.909	-0.965	14.053	-0.396	-0.396	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.051	-0.035	16.886	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.025	-0.003	14.002	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.008	0.013	18.493	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.018	-0.004	20.475	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.048	-0.040	22.552	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.034	-0.013	24.812	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.016	0.032	25.016	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.731	-0.846	21.075	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.047	-0.045	22.614	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.014	0.002	24.814	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.019	0.009	21.553	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.752	0.858	20.186	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.048	-0.040	22.157	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.034	0.014	24.982	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.090	-0.026	26.081	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.062	-0.035	26.083	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.032	0.015	25.291	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.898	0.945	17.042	-0.218	-0.218	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.917	-0.949	18.942	0.290	0.290	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.071	-0.009	18.219	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.048	0.011	13.888	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.037	-0.027	14.360	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.030	0.038	9.656	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.041	-0.016	13.040	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.036	0.015	15.385	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.031	-0.018	17.175	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.900	-0.933	19.354	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.015	-0.002	15.316	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.057	-0.018	18.710	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.086	0.032	16.195	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.045	0.040	14.776	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.046	-0.014	14.859	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.888	-0.952	10.400	-0.744	-0.744	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.014	-0.017	12.604	0.035	0.035	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.006	-0.002	14.388	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.035	0.034	16.502	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.022	-0.018	17.285	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.018	-0.009	20.343	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.037	0.008	19.987	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.051	-0.047	22.804	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.037	0.003	25.597	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.058	-0.019	27.502	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.888	-0.917	27.188	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.028	-0.018	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.024	0.014	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.074	-0.042	21.129	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.029	-0.012	22.073	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.004	-0.019	16.367	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.023	-0.008	17.732	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.786	-0.863	19.123	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.888	0.940	19.569	0.175	0.175	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.018	-0.013	18.839	0.031	0.031	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.009	-0.002	20.448	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.017	-0.009	20.007	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	-0.005	21.359	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.053	-0.034	21.820	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.006	0.009	16.340	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.008	-0.016	15.036	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.046	0.010	12.502	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.040	-0.023	12.234	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.042	-0.035	13.834	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.037	-0.006	8.607	0.104	0.104	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.888	-0.940	7.012	-2.266	-2.266	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.011	-0.022	5.899	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.055	0.003	9.282	0.171	0.171	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.037	0.016	11.681	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.035	0.017	14.207	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.062	0.042	17.967	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.054	0.023	20.985	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.043	-0.020	22.298	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.028	-0.017	23.885	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.006	0.005	20.258	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.017	-0.002	23.268	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.867	0.916	23.959	0.075	0.075	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.057	-0.026	23.667	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.006	0.009	26.003	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.902	-0.965	27.129	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.934	-0.959	28.524	-0.107	-0.107	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.000	0.014	27.631	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.036	0.008	25.844	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.073	0.013	20.932	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.830	-0.909	22.653	-0.214	-0.214	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.006	0.014	24.146	0.017	0.017	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.060	0.021	24.066	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.016	-0.013	21.580	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.045	-0.021	23.480	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.019	0.012	26.322	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.038	0.045	24.665	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.056	0.034	26.393	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.832	0.898	28.245	0.065	0.065	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.082	0.031	31.024	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.029	0.013	28.501	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.078	-0.054	32.102	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.006	-0.011	34.452	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.021	0.021	35.507	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.036	0.007	34.529	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.050	-0.019	38.211	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.012	0.010	40.443	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.872	0.934	40.098	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.050	-0.020	40.524	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.053	-0.020	40.966	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.062	-0.063	43.588	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.032	-0.008	45.596	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.016	0.009	45.262	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.825	0.891	47.894	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.993	0.985	49.318	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.029	-0.014	52.014	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.756	-0.817	51.112	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.012	-0.016	52.025	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.041	-0.018	46.648	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.008	0.012	48.485	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.005	-0.009	42.315	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.022	0.014	44.074	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.023	-0.010	40.190	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.040	0.014	40.471	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.024	-0.015	39.982	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.023	-0.002	36.557	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.001	-0.010	33.243	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.047	0.013	33.905	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.027	0.031	35.854	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.020	0.023	36.182	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.026	0.012	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.029	-0.014	37.537	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.027	-0.025	40.299	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.035	0.050	37.220	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	TRP	0	-0.007	0.004	35.804	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.023	0.000	41.342	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.016	-0.006	44.656	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.000	0.010	42.342	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.082	-0.033	42.668	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.064	-0.036	46.445	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.044	-0.019	47.537	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.822	0.897	49.185	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.031	0.008	45.457	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.020	0.020	48.860	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.001	-0.020	44.912	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.032	0.013	46.193	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.042	-0.022	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.044	0.007	43.905	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.081	-0.060	43.633	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.085	0.048	46.228	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.802	-0.896	42.617	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.913	0.951	39.818	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.024	0.023	43.089	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.873	0.914	44.372	0.047	0.047	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.002	-0.001	38.724	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.013	0.021	42.271	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.937	0.949	43.856	0.039	0.039	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.878	-0.921	43.105	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.015	0.012	41.058	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.028	0.004	42.625	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.076	-0.022	46.009	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.850	-0.905	47.676	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.028	-0.018	50.990	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.046	-0.016	47.768	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.029	-0.014	49.931	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.838	-0.922	49.575	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.034	-0.041	42.915	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.047	-0.012	49.334	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.868	-0.925	52.106	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.840	-0.937	54.732	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.039	-0.012	55.271	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.036	0.005	56.285	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.029	0.000	58.467	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.003	-0.006	51.269	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.031	0.014	56.597	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.016	-0.009	57.500	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.934	0.972	55.570	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.003	-0.008	53.884	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.838	0.907	56.862	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.943	-0.949	59.960	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.026	-0.007	55.374	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.049	-0.028	56.055	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.002	0.009	59.094	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.021	-0.021	62.132	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.076	-0.032	59.069	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.027	0.011	57.409	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.026	-0.020	51.569	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLN	0	0.030	0.015	52.350	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.018	0.009	47.887	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.025	-0.006	47.105	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.002	0.000	42.421	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.759	-0.864	43.769	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.037	0.020	39.551	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.022	-0.021	39.478	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.040	0.032	42.007	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.031	-0.013	43.904	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.009	-0.031	45.266	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.019	-0.010	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.008	0.011	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.773	-0.885	48.963	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.027	0.010	51.569	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.034	-0.024	47.889	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.034	-0.013	50.977	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.019	0.011	53.142	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.007	-0.019	53.306	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.055	-0.004	51.115	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	0.022	55.101	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.016	-0.014	56.736	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.879	0.939	56.494	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.043	0.044	53.579	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.018	-0.019	47.410	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.005	0.005	46.919	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.019	-0.001	43.081	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.004	0.006	42.633	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.030	-0.003	36.992	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.037	-0.026	37.419	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.016	-0.016	37.941	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.009	0.006	37.662	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.067	-0.028	38.637	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.051	0.029	41.033	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.031	-0.017	41.538	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.011	0.008	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.001	0.001	46.181	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.002	-0.007	48.732	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.005	0.007	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.824	-0.918	52.336	0.014	0.014	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.031	0.009	54.376	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLN	0	0.031	0.009	56.023	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.827	0.898	53.470	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.003	-0.004	52.436	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.043	-0.018	56.321	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.020	0.005	59.830	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.019	0.001	56.696	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.014	0.012	58.602	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.058	-0.034	58.551	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.039	0.004	53.753	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.027	-0.007	50.358	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.002	0.003	47.347	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.018	-0.008	44.243	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.899	0.952	37.188	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.022	0.011	38.962	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.028	-0.010	34.320	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.075	0.025	29.554	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.034	0.029	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.052	-0.027	32.434	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.056	-0.035	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.021	0.019	30.188	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.937	0.976	30.946	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.026	0.020	31.495	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.105	0.042	29.075	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.958	-0.955	29.722	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.817	-0.901	32.948	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.004	-0.018	25.870	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.006	-0.021	29.464	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	TRP	0	-0.054	-0.022	30.699	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.748	0.847	32.866	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.032	0.008	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.007	0.002	31.029	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.775	-0.858	32.669	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.036	-0.010	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.025	-0.038	27.195	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.868	-0.912	32.163	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.004	-0.006	35.354	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.078	-0.054	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.026	0.031	33.771	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.090	-0.042	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.995	-0.990	36.551	-0.078	-0.078	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.043	-0.007	38.095	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.076	-0.042	35.191	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.025	0.011	34.984	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.014	-0.027	30.347	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.007	0.011	31.722	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.010	-0.012	26.295	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.001	0.005	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	-0.012	27.009	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.859	0.920	23.434	0.210	0.210	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.069	-0.051	20.339	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.059	0.038	16.531	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.020	0.005	10.888	0.035	0.035	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.008	-0.003	13.263	0.059	0.059	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.950	-0.964	14.367	-0.155	-0.155	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.037	0.014	16.320	0.020	0.020	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.024	-0.003	18.093	0.016	0.016	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.937	0.952	19.943	0.128	0.128	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.020	0.019	21.133	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.041	0.012	20.952	0.020	0.020	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.015	-0.005	23.709	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.791	-0.873	25.927	-0.081	-0.081	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.003	0.012	25.629	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.840	-0.916	26.450	0.017	0.017	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.072	-0.029	29.692	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.860	0.937	31.507	0.016	0.016	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.921	0.971	30.568	0.048	0.048	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.014	0.010	27.845	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.006	0.003	31.260	0.007	0.007	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.025	0.012	32.268	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.036	-0.029	27.322	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.020	0.009	23.583	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.003	-0.003	21.623	0.007	0.007	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.029	-0.017	16.670	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.004	-0.001	17.661	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.001	0.007	12.068	-0.010	-0.010	0.000	0.000	0.000	0.000

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