FMO DATABASE

FMODB ID: R1JK8

Calculation Name: 1SQH-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SQH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VR51

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4534059.104367
FMO2-HF: Nuclear repulsion	4414869.585727
FMO2-HF: Total energy	-119189.51864
FMO2-MP2: Total energy	-119539.925401

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
1.085	2.217	0.015	-0.494	-0.654	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.003

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].
3	A	8	ASP	-1	-0.771	-0.870	3.838	0.133	1.042	-0.005	-0.396	-0.509
4	A	9	ILE	0	0.006	0.015	6.396	-0.040	-0.040	0.000	0.000	0.000
5	A	10	LEU	0	0.008	0.023	8.370	0.160	0.160	0.000	0.000	0.000
6	A	11	ARG	1	0.846	0.907	7.248	-0.204	-0.204	0.000	0.000	0.000
7	A	12	PRO	0	-0.032	-0.014	8.488	0.080	0.080	0.000	0.000	0.000
8	A	13	LEU	0	-0.032	0.005	11.693	0.030	0.030	0.000	0.000	0.000
9	A	14	SER	0	-0.023	-0.015	14.135	-0.013	-0.013	0.000	0.000	0.000
10	A	15	ASP	-1	-0.771	-0.902	15.969	-0.092	-0.092	0.000	0.000	0.000
11	A	16	SER	0	-0.008	0.000	19.042	0.007	0.007	0.000	0.000	0.000
12	A	17	GLU	-1	-0.772	-0.882	13.981	-0.012	-0.012	0.000	0.000	0.000
13	A	18	VAL	0	-0.013	0.005	18.153	0.003	0.003	0.000	0.000	0.000
14	A	19	ASP	-1	-0.787	-0.885	20.083	-0.034	-0.034	0.000	0.000	0.000
15	A	20	GLU	-1	-0.852	-0.922	19.845	0.034	0.034	0.000	0.000	0.000
16	A	21	LEU	0	-0.051	-0.021	18.886	0.005	0.005	0.000	0.000	0.000
17	A	22	LEU	0	-0.016	-0.020	21.742	0.001	0.001	0.000	0.000	0.000
18	A	23	ASP	-1	-0.895	-0.962	25.119	0.001	0.001	0.000	0.000	0.000
19	A	24	LEU	0	-0.003	0.029	21.393	0.004	0.004	0.000	0.000	0.000
20	A	25	TYR	0	-0.065	-0.056	22.175	0.002	0.002	0.000	0.000	0.000
21	A	26	LYS	1	0.917	0.977	27.099	0.015	0.015	0.000	0.000	0.000
22	A	27	VAL	0	-0.028	-0.012	29.055	0.001	0.001	0.000	0.000	0.000
23	A	28	LYS	1	0.883	0.958	27.721	-0.007	-0.007	0.000	0.000	0.000
24	A	29	PHE	0	-0.066	-0.047	27.141	0.000	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.052	0.044	31.921	-0.001	-0.001	0.000	0.000	0.000
26	A	31	ILE	0	0.020	-0.010	33.060	-0.003	-0.003	0.000	0.000	0.000
27	A	32	ARG	1	0.921	0.983	34.955	0.014	0.014	0.000	0.000	0.000
28	A	33	ASN	0	0.033	0.033	29.419	-0.006	-0.006	0.000	0.000	0.000
29	A	34	PHE	0	0.082	0.015	31.033	-0.002	-0.002	0.000	0.000	0.000
30	A	35	HIS	0	0.070	0.064	25.551	-0.008	-0.008	0.000	0.000	0.000
31	A	36	TYR	0	0.057	0.026	26.861	-0.003	-0.003	0.000	0.000	0.000
32	A	37	LEU	0	0.011	0.012	28.700	-0.003	-0.003	0.000	0.000	0.000
33	A	38	LEU	0	-0.002	0.022	25.106	-0.003	-0.003	0.000	0.000	0.000
34	A	39	LEU	0	-0.017	-0.016	22.631	-0.006	-0.006	0.000	0.000	0.000
35	A	40	TYR	0	-0.060	-0.046	25.889	-0.001	-0.001	0.000	0.000	0.000
36	A	41	ASN	0	0.005	0.007	29.060	0.003	0.003	0.000	0.000	0.000
37	A	42	GLN	0	-0.086	-0.052	23.527	-0.004	-0.004	0.000	0.000	0.000
38	A	43	ARG	1	0.808	0.882	23.047	0.061	0.061	0.000	0.000	0.000
39	A	44	LYS	1	0.844	0.942	26.663	0.046	0.046	0.000	0.000	0.000
40	A	45	TRP	0	-0.021	-0.031	28.242	-0.002	-0.002	0.000	0.000	0.000
41	A	46	ASP	-1	-0.866	-0.921	23.754	-0.095	-0.095	0.000	0.000	0.000
42	A	47	ARG	1	0.942	0.971	26.939	0.035	0.035	0.000	0.000	0.000
43	A	48	GLN	0	0.045	0.009	29.485	0.000	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.019	-0.021	27.711	0.000	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.036	-0.006	27.653	-0.003	-0.003	0.000	0.000	0.000
46	A	51	GLU	-1	-0.970	-0.982	29.270	-0.036	-0.036	0.000	0.000	0.000
47	A	52	ALA	0	-0.067	-0.014	32.592	0.002	0.002	0.000	0.000	0.000
48	A	53	GLN	0	-0.062	-0.043	30.963	-0.001	-0.001	0.000	0.000	0.000
49	A	54	ILE	0	-0.021	0.006	29.112	-0.002	-0.002	0.000	0.000	0.000
50	A	55	PRO	0	-0.014	0.002	26.333	-0.005	-0.005	0.000	0.000	0.000
51	A	56	ARG	1	0.923	0.916	19.878	0.117	0.117	0.000	0.000	0.000
52	A	57	ASN	0	-0.053	-0.035	19.315	0.001	0.001	0.000	0.000	0.000
53	A	58	ASP	-1	-0.820	-0.904	23.561	-0.095	-0.095	0.000	0.000	0.000
54	A	59	LEU	0	0.048	0.003	27.302	0.001	0.001	0.000	0.000	0.000
55	A	60	ASN	0	-0.031	-0.004	28.262	0.002	0.002	0.000	0.000	0.000
56	A	61	HIS	0	0.025	0.001	29.436	0.012	0.012	0.000	0.000	0.000
57	A	62	ILE	0	-0.033	-0.007	24.658	-0.002	-0.002	0.000	0.000	0.000
58	A	63	SER	0	0.044	0.041	25.763	-0.003	-0.003	0.000	0.000	0.000
59	A	64	LEU	0	-0.045	-0.011	28.205	0.003	0.003	0.000	0.000	0.000
60	A	65	ARG	1	0.880	0.963	23.065	0.107	0.107	0.000	0.000	0.000
61	A	66	LYS	1	0.972	0.990	21.595	0.097	0.097	0.000	0.000	0.000
62	A	67	GLN	0	-0.034	-0.001	16.125	0.016	0.016	0.000	0.000	0.000
63	A	68	PHE	0	0.064	0.018	17.042	-0.008	-0.008	0.000	0.000	0.000
64	A	69	TYR	0	-0.015	-0.017	11.255	-0.021	-0.021	0.000	0.000	0.000
65	A	70	THR	0	0.011	-0.006	12.077	0.052	0.052	0.000	0.000	0.000
66	A	71	HIS	0	0.042	0.002	10.337	-0.063	-0.063	0.000	0.000	0.000
67	A	72	ARG	1	0.813	0.919	3.304	0.946	1.169	0.020	-0.098	-0.145
68	A	73	ARG	1	0.866	0.931	7.261	-0.160	-0.160	0.000	0.000	0.000
69	A	74	GLY	0	0.083	0.056	9.432	-0.001	-0.001	0.000	0.000	0.000
70	A	75	ASN	0	-0.009	0.002	12.678	-0.015	-0.015	0.000	0.000	0.000
71	A	76	PHE	0	0.044	0.006	15.046	-0.011	-0.011	0.000	0.000	0.000
72	A	77	ARG	1	0.852	0.892	16.058	-0.068	-0.068	0.000	0.000	0.000
73	A	78	THR	0	-0.035	-0.010	18.785	-0.002	-0.002	0.000	0.000	0.000
74	A	79	TRP	0	0.002	-0.008	19.084	-0.007	-0.007	0.000	0.000	0.000
75	A	80	GLY	0	0.072	0.043	20.683	-0.009	-0.009	0.000	0.000	0.000
76	A	81	THR	0	-0.063	-0.016	16.326	-0.017	-0.017	0.000	0.000	0.000
77	A	82	TYR	0	-0.032	-0.021	16.764	-0.009	-0.009	0.000	0.000	0.000
78	A	83	VAL	0	0.046	0.017	15.804	0.004	0.004	0.000	0.000	0.000
79	A	84	SER	0	-0.062	-0.022	16.788	-0.014	-0.014	0.000	0.000	0.000
80	A	85	LEU	0	-0.011	-0.007	15.586	0.003	0.003	0.000	0.000	0.000
81	A	86	HIS	0	-0.020	-0.026	19.453	-0.005	-0.005	0.000	0.000	0.000
82	A	87	ARG	1	0.858	0.910	20.559	0.192	0.192	0.000	0.000	0.000
83	A	88	ASP	-1	-0.765	-0.884	24.331	-0.087	-0.087	0.000	0.000	0.000
84	A	89	ILE	0	-0.040	0.007	28.049	-0.002	-0.002	0.000	0.000	0.000
85	A	90	VAL	0	0.013	-0.007	26.657	-0.004	-0.004	0.000	0.000	0.000
86	A	91	GLN	0	-0.006	-0.004	18.247	0.012	0.012	0.000	0.000	0.000
87	A	92	SER	0	-0.002	0.004	23.696	0.011	0.011	0.000	0.000	0.000
88	A	93	VAL	0	-0.009	-0.012	19.811	-0.013	-0.013	0.000	0.000	0.000
89	A	94	SER	0	0.022	0.034	21.583	0.019	0.019	0.000	0.000	0.000
90	A	95	PHE	0	0.013	-0.018	20.136	-0.016	-0.016	0.000	0.000	0.000
91	A	96	PHE	0	-0.029	-0.004	21.057	0.010	0.010	0.000	0.000	0.000
92	A	97	SER	0	0.040	-0.011	20.222	-0.001	-0.001	0.000	0.000	0.000
93	A	98	TRP	0	0.002	0.002	22.383	-0.003	-0.003	0.000	0.000	0.000
94	A	99	GLN	0	0.035	0.020	20.177	-0.005	-0.005	0.000	0.000	0.000
95	A	100	PRO	0	-0.044	-0.043	24.035	-0.004	-0.004	0.000	0.000	0.000
96	A	101	ASP	-1	-0.932	-0.954	25.810	0.014	0.014	0.000	0.000	0.000
97	A	102	GLY	0	0.042	0.037	25.367	0.002	0.002	0.000	0.000	0.000
98	A	103	ALA	0	-0.039	-0.018	22.214	-0.007	-0.007	0.000	0.000	0.000
99	A	104	ALA	0	0.049	0.016	19.869	-0.009	-0.009	0.000	0.000	0.000
100	A	105	GLU	-1	-0.842	-0.909	15.298	0.033	0.033	0.000	0.000	0.000
101	A	106	LEU	0	0.020	-0.001	16.057	-0.018	-0.018	0.000	0.000	0.000
102	A	107	TRP	0	-0.012	-0.007	17.349	-0.029	-0.029	0.000	0.000	0.000
103	A	108	GLU	-1	-0.787	-0.855	13.464	0.059	0.059	0.000	0.000	0.000
104	A	109	CYS	0	-0.090	-0.046	13.255	-0.038	-0.038	0.000	0.000	0.000
105	A	110	LEU	0	-0.042	-0.034	14.324	-0.050	-0.050	0.000	0.000	0.000
106	A	111	GLU	-1	-0.877	-0.940	17.039	-0.077	-0.077	0.000	0.000	0.000
107	A	112	GLN	0	-0.029	-0.028	10.896	0.019	0.019	0.000	0.000	0.000
108	A	113	THR	0	-0.068	-0.023	11.781	-0.066	-0.066	0.000	0.000	0.000
109	A	114	GLN	0	-0.061	-0.045	10.831	0.141	0.141	0.000	0.000	0.000
110	A	115	LEU	0	-0.045	-0.015	10.783	-0.011	-0.011	0.000	0.000	0.000
111	A	116	ILE	0	0.009	0.022	14.513	0.040	0.040	0.000	0.000	0.000
112	A	117	GLU	-1	-0.808	-0.890	18.013	-0.215	-0.215	0.000	0.000	0.000
113	A	118	TRP	0	-0.006	-0.018	18.244	0.032	0.032	0.000	0.000	0.000
114	A	119	THR	0	0.051	0.015	22.717	0.017	0.017	0.000	0.000	0.000
115	A	120	GLN	0	-0.040	-0.025	21.649	-0.002	-0.002	0.000	0.000	0.000
116	A	121	GLY	0	-0.006	0.009	25.391	0.001	0.001	0.000	0.000	0.000
117	A	122	ALA	0	0.047	0.038	23.152	0.006	0.006	0.000	0.000	0.000
118	A	123	LEU	0	-0.034	-0.023	25.215	0.012	0.012	0.000	0.000	0.000
119	A	124	LEU	0	-0.005	0.004	23.671	-0.007	-0.007	0.000	0.000	0.000
120	A	125	THR	0	0.011	-0.013	25.933	0.007	0.007	0.000	0.000	0.000
121	A	126	ASN	0	-0.060	-0.032	26.066	-0.004	-0.004	0.000	0.000	0.000
122	A	127	VAL	0	0.019	0.019	26.543	0.001	0.001	0.000	0.000	0.000
123	A	128	ASP	-1	-0.797	-0.905	27.765	-0.027	-0.027	0.000	0.000	0.000
124	A	129	LEU	0	0.042	-0.007	29.610	-0.002	-0.002	0.000	0.000	0.000
125	A	130	GLY	0	-0.031	-0.004	30.165	0.000	0.000	0.000	0.000	0.000
126	A	131	PHE	0	-0.034	-0.026	24.825	-0.001	-0.001	0.000	0.000	0.000
127	A	132	CYS	0	-0.040	-0.016	27.101	-0.007	-0.007	0.000	0.000	0.000
128	A	133	ASN	0	-0.022	-0.012	29.193	-0.004	-0.004	0.000	0.000	0.000
129	A	134	ARG	1	0.983	1.000	22.089	0.033	0.033	0.000	0.000	0.000
130	A	135	VAL	0	0.025	-0.001	23.266	-0.006	-0.006	0.000	0.000	0.000
131	A	136	LYS	1	0.816	0.909	25.451	0.043	0.043	0.000	0.000	0.000
132	A	137	GLU	-1	-0.879	-0.936	27.206	-0.044	-0.044	0.000	0.000	0.000
133	A	138	LEU	0	-0.018	0.007	19.916	-0.003	-0.003	0.000	0.000	0.000
134	A	139	ALA	0	0.039	0.007	23.845	-0.009	-0.009	0.000	0.000	0.000
135	A	140	VAL	0	0.011	0.011	25.261	-0.005	-0.005	0.000	0.000	0.000
136	A	141	SER	0	-0.106	-0.042	23.099	-0.003	-0.003	0.000	0.000	0.000
137	A	142	ARG	1	0.834	0.911	16.474	0.168	0.168	0.000	0.000	0.000
138	A	143	GLY	0	-0.002	-0.001	23.199	-0.011	-0.011	0.000	0.000	0.000
139	A	144	VAL	0	-0.035	0.001	25.840	0.005	0.005	0.000	0.000	0.000
140	A	145	THR	0	0.011	-0.004	28.291	0.007	0.007	0.000	0.000	0.000
141	A	146	ALA	0	0.016	0.002	31.784	0.006	0.006	0.000	0.000	0.000
142	A	147	ILE	0	-0.007	-0.001	29.731	-0.006	-0.006	0.000	0.000	0.000
143	A	148	GLN	0	-0.018	-0.011	32.815	0.003	0.003	0.000	0.000	0.000
144	A	149	PRO	0	-0.018	0.004	33.079	-0.003	-0.003	0.000	0.000	0.000
145	A	150	ARG	1	0.859	0.919	34.133	0.065	0.065	0.000	0.000	0.000
146	A	151	GLN	0	-0.004	-0.005	35.285	0.000	0.000	0.000	0.000	0.000
147	A	152	CYS	0	-0.059	-0.026	34.952	0.001	0.001	0.000	0.000	0.000
148	A	153	PHE	0	0.041	0.001	36.981	0.001	0.001	0.000	0.000	0.000
149	A	154	GLY	0	0.053	0.019	36.667	-0.002	-0.002	0.000	0.000	0.000
150	A	155	MET	0	-0.083	-0.034	37.514	0.003	0.003	0.000	0.000	0.000
151	A	156	VAL	0	0.000	-0.006	38.076	-0.002	-0.002	0.000	0.000	0.000
152	A	157	LEU	0	0.016	0.008	40.774	0.002	0.002	0.000	0.000	0.000
153	A	158	SER	0	-0.032	-0.006	41.936	-0.001	-0.001	0.000	0.000	0.000
154	A	159	HIS	0	0.038	0.022	41.057	0.000	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.814	-0.920	42.990	-0.013	-0.013	0.000	0.000	0.000
156	A	161	ASP	-1	-0.872	-0.940	46.331	-0.014	-0.014	0.000	0.000	0.000
157	A	162	ALA	0	-0.041	-0.025	44.408	0.000	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.011	-0.016	45.872	0.000	0.000	0.000	0.000	0.000
159	A	164	CYS	0	-0.069	-0.037	47.554	0.000	0.000	0.000	0.000	0.000
160	A	165	ALA	0	0.028	0.042	49.394	0.001	0.001	0.000	0.000	0.000
161	A	166	LYS	1	0.922	0.951	51.238	0.013	0.013	0.000	0.000	0.000
162	A	167	VAL	0	0.006	-0.012	52.555	-0.001	-0.001	0.000	0.000	0.000
163	A	168	PRO	0	-0.071	-0.036	53.965	0.001	0.001	0.000	0.000	0.000
164	A	169	ASP	-1	-0.847	-0.912	56.647	-0.016	-0.016	0.000	0.000	0.000
165	A	170	LEU	0	-0.049	-0.023	55.616	0.000	0.000	0.000	0.000	0.000
166	A	171	PRO	0	-0.032	-0.014	58.624	0.000	0.000	0.000	0.000	0.000
167	A	172	SER	0	0.084	0.043	60.899	-0.001	-0.001	0.000	0.000	0.000
168	A	173	GLU	-1	-0.919	-0.964	61.695	-0.019	-0.019	0.000	0.000	0.000
169	A	174	PHE	0	-0.099	-0.066	56.983	-0.001	-0.001	0.000	0.000	0.000
170	A	175	GLU	-1	-0.843	-0.915	56.417	-0.021	-0.021	0.000	0.000	0.000
171	A	176	ILE	0	-0.040	-0.020	52.119	-0.001	-0.001	0.000	0.000	0.000
172	A	177	ARG	1	0.824	0.892	48.526	0.032	0.032	0.000	0.000	0.000
173	A	178	ARG	1	0.918	0.980	40.471	0.038	0.038	0.000	0.000	0.000
174	A	179	LEU	0	-0.026	0.000	43.197	0.001	0.001	0.000	0.000	0.000
175	A	180	ARG	1	0.933	0.956	44.786	0.031	0.031	0.000	0.000	0.000
176	A	181	ALA	0	0.027	-0.001	42.395	-0.001	-0.001	0.000	0.000	0.000
177	A	182	GLU	-1	-0.906	-0.963	43.340	-0.036	-0.036	0.000	0.000	0.000
178	A	183	ASP	-1	-0.731	-0.854	45.380	-0.036	-0.036	0.000	0.000	0.000
179	A	184	ALA	0	-0.019	-0.008	40.627	0.000	0.000	0.000	0.000	0.000
180	A	185	ALA	0	0.043	0.006	42.552	-0.001	-0.001	0.000	0.000	0.000
181	A	186	MET	0	-0.003	-0.002	43.930	0.001	0.001	0.000	0.000	0.000
182	A	187	VAL	0	-0.032	0.007	41.869	0.001	0.001	0.000	0.000	0.000
183	A	188	HIS	0	-0.041	-0.034	37.427	0.002	0.002	0.000	0.000	0.000
184	A	189	ASP	-1	-0.919	-0.961	42.149	-0.043	-0.043	0.000	0.000	0.000
185	A	190	SER	0	-0.022	0.000	45.093	0.001	0.001	0.000	0.000	0.000
186	A	191	TRP	0	-0.050	-0.022	36.498	-0.001	-0.001	0.000	0.000	0.000
187	A	192	PRO	0	-0.019	-0.014	42.628	-0.001	-0.001	0.000	0.000	0.000
188	A	193	ASN	0	-0.007	-0.016	39.020	0.000	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.917	0.974	37.928	0.046	0.046	0.000	0.000	0.000
190	A	195	GLY	0	0.047	0.018	35.153	-0.001	-0.001	0.000	0.000	0.000
191	A	196	GLU	-1	-0.895	-0.936	31.832	-0.077	-0.077	0.000	0.000	0.000
192	A	197	GLY	0	0.016	0.017	31.569	-0.004	-0.004	0.000	0.000	0.000
193	A	198	SER	0	-0.019	-0.032	32.290	0.006	0.006	0.000	0.000	0.000
194	A	199	LEU	0	0.044	0.016	34.718	0.002	0.002	0.000	0.000	0.000
195	A	200	THR	0	0.021	-0.009	33.037	0.002	0.002	0.000	0.000	0.000
196	A	201	TYR	0	0.007	0.023	31.605	0.001	0.001	0.000	0.000	0.000
197	A	202	LEU	0	-0.002	-0.013	33.634	0.003	0.003	0.000	0.000	0.000
198	A	203	GLN	0	-0.013	-0.022	37.137	0.005	0.005	0.000	0.000	0.000
199	A	204	ALA	0	0.025	0.026	33.009	0.003	0.003	0.000	0.000	0.000
200	A	205	LEU	0	-0.013	-0.011	33.851	0.003	0.003	0.000	0.000	0.000
201	A	206	VAL	0	-0.042	0.004	36.278	0.003	0.003	0.000	0.000	0.000
202	A	207	ARG	1	0.882	0.956	35.381	0.061	0.061	0.000	0.000	0.000
203	A	208	PHE	0	-0.052	-0.051	33.954	0.003	0.003	0.000	0.000	0.000
204	A	209	ASN	0	0.020	0.031	34.936	0.001	0.001	0.000	0.000	0.000
205	A	210	LYS	1	0.893	0.959	37.409	0.032	0.032	0.000	0.000	0.000
206	A	211	SER	0	0.020	-0.013	40.515	-0.001	-0.001	0.000	0.000	0.000
207	A	212	LEU	0	0.004	-0.010	43.096	0.002	0.002	0.000	0.000	0.000
208	A	213	GLY	0	0.032	0.011	46.750	-0.001	-0.001	0.000	0.000	0.000
209	A	214	ILE	0	-0.029	-0.012	49.126	0.001	0.001	0.000	0.000	0.000
210	A	215	CYS	0	-0.028	0.005	52.439	-0.001	-0.001	0.000	0.000	0.000
211	A	216	ARG	1	0.931	0.979	55.005	0.023	0.023	0.000	0.000	0.000
212	A	217	SER	0	0.049	0.022	58.697	-0.001	-0.001	0.000	0.000	0.000
213	A	218	ASP	-1	-0.878	-0.935	60.805	-0.021	-0.021	0.000	0.000	0.000
214	A	219	THR	0	-0.103	-0.047	58.888	-0.001	-0.001	0.000	0.000	0.000
215	A	220	GLY	0	0.093	0.050	57.404	-0.001	-0.001	0.000	0.000	0.000
216	A	221	GLU	-1	-0.971	-1.005	54.868	-0.028	-0.028	0.000	0.000	0.000
217	A	222	LEU	0	0.011	-0.015	47.587	0.001	0.001	0.000	0.000	0.000
218	A	223	ILE	0	-0.038	-0.040	52.316	0.000	0.000	0.000	0.000	0.000
219	A	224	ALA	0	0.007	-0.015	50.075	0.000	0.000	0.000	0.000	0.000
220	A	225	TRP	0	0.008	0.016	44.276	0.001	0.001	0.000	0.000	0.000
221	A	226	ILE	0	-0.015	-0.009	42.535	0.000	0.000	0.000	0.000	0.000
222	A	227	PHE	0	0.017	0.007	39.036	0.000	0.000	0.000	0.000	0.000
223	A	228	GLN	0	0.023	0.033	36.671	0.000	0.000	0.000	0.000	0.000
224	A	229	ASN	0	0.026	-0.006	35.071	-0.002	-0.002	0.000	0.000	0.000
225	A	230	ASP	-1	-0.872	-0.947	29.765	-0.068	-0.068	0.000	0.000	0.000
226	A	231	PHE	0	-0.045	-0.031	29.411	-0.002	-0.002	0.000	0.000	0.000
227	A	232	SER	0	-0.048	-0.041	32.539	0.005	0.005	0.000	0.000	0.000
228	A	233	GLY	0	0.054	0.038	35.098	0.004	0.004	0.000	0.000	0.000
229	A	234	LEU	0	-0.040	-0.028	37.731	-0.002	-0.002	0.000	0.000	0.000
230	A	235	GLY	0	-0.017	-0.020	38.430	-0.002	-0.002	0.000	0.000	0.000
231	A	236	MET	0	-0.043	-0.019	36.474	0.000	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.007	0.018	40.925	0.001	0.001	0.000	0.000	0.000
233	A	238	GLN	0	-0.008	-0.009	44.502	-0.002	-0.002	0.000	0.000	0.000
234	A	239	VAL	0	-0.030	-0.014	47.167	0.001	0.001	0.000	0.000	0.000
235	A	240	LEU	0	0.006	0.025	50.291	0.000	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.084	0.024	52.150	0.001	0.001	0.000	0.000	0.000
237	A	242	LYS	1	0.911	0.966	55.115	0.029	0.029	0.000	0.000	0.000
238	A	243	ALA	0	-0.018	-0.003	55.321	0.001	0.001	0.000	0.000	0.000
239	A	244	GLU	-1	-0.960	-0.977	53.734	-0.026	-0.026	0.000	0.000	0.000
240	A	245	ARG	1	0.860	0.901	54.017	0.024	0.024	0.000	0.000	0.000
241	A	246	ARG	1	1.009	1.027	57.506	0.021	0.021	0.000	0.000	0.000
242	A	247	GLY	0	-0.023	-0.010	56.385	0.000	0.000	0.000	0.000	0.000
243	A	248	LEU	0	0.061	0.032	53.556	0.000	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.004	0.010	50.532	-0.001	-0.001	0.000	0.000	0.000
245	A	250	GLY	0	0.003	-0.011	49.922	-0.001	-0.001	0.000	0.000	0.000
246	A	251	LEU	0	0.017	0.021	51.329	0.000	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.021	0.007	47.744	0.000	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.012	0.012	46.414	0.000	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.021	0.016	46.928	0.000	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.027	0.013	48.657	0.000	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.006	0.009	42.819	-0.001	-0.001	0.000	0.000	0.000
252	A	257	SER	0	0.008	-0.006	43.989	-0.001	-0.001	0.000	0.000	0.000
253	A	258	ARG	1	0.911	0.962	44.738	0.018	0.018	0.000	0.000	0.000
254	A	259	GLU	-1	-0.932	-0.974	44.518	-0.029	-0.029	0.000	0.000	0.000
255	A	260	ILE	0	-0.053	-0.032	39.470	0.000	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.049	0.033	41.795	0.000	0.000	0.000	0.000	0.000
257	A	262	ARG	1	0.794	0.898	43.309	0.018	0.018	0.000	0.000	0.000
258	A	263	GLY	0	-0.065	-0.013	42.657	0.001	0.001	0.000	0.000	0.000
259	A	264	GLU	-1	-0.803	-0.896	36.245	-0.037	-0.037	0.000	0.000	0.000
260	A	265	GLU	-1	-0.935	-0.968	38.678	-0.014	-0.014	0.000	0.000	0.000
261	A	266	ILE	0	-0.029	-0.015	34.543	-0.001	-0.001	0.000	0.000	0.000
262	A	267	THR	0	-0.029	-0.037	36.754	0.002	0.002	0.000	0.000	0.000
263	A	268	LEU	0	0.008	0.025	37.837	-0.003	-0.003	0.000	0.000	0.000
264	A	269	THR	0	0.004	-0.015	35.775	0.000	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.011	0.005	38.524	-0.001	-0.001	0.000	0.000	0.000
266	A	271	TRP	0	0.006	0.031	32.191	0.002	0.002	0.000	0.000	0.000
267	A	272	ILE	0	-0.042	-0.011	37.490	-0.001	-0.001	0.000	0.000	0.000
268	A	273	VAL	0	0.033	0.013	39.168	0.000	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.035	0.017	40.478	0.002	0.002	0.000	0.000	0.000
270	A	275	THR	0	0.019	0.006	42.295	0.002	0.002	0.000	0.000	0.000
271	A	276	ASN	0	-0.012	0.011	43.732	0.003	0.003	0.000	0.000	0.000
272	A	277	TRP	0	0.134	0.029	45.853	0.001	0.001	0.000	0.000	0.000
273	A	278	ARG	1	0.891	0.964	48.689	0.024	0.024	0.000	0.000	0.000
274	A	279	SER	0	0.012	-0.002	45.327	0.001	0.001	0.000	0.000	0.000
275	A	280	GLU	-1	-0.878	-0.945	45.653	-0.024	-0.024	0.000	0.000	0.000
276	A	281	ALA	0	-0.030	-0.015	46.716	0.001	0.001	0.000	0.000	0.000
277	A	282	LEU	0	-0.064	-0.031	47.848	0.001	0.001	0.000	0.000	0.000
278	A	283	LEU	0	0.018	0.006	43.383	0.001	0.001	0.000	0.000	0.000
279	A	284	LYS	1	0.985	0.995	47.472	0.020	0.020	0.000	0.000	0.000
280	A	285	ARG	1	0.878	0.949	49.016	0.018	0.018	0.000	0.000	0.000
281	A	286	ILE	0	-0.066	-0.027	48.239	0.001	0.001	0.000	0.000	0.000
282	A	287	GLY	0	0.038	0.021	49.062	0.001	0.001	0.000	0.000	0.000
283	A	288	TYR	0	-0.061	-0.012	41.516	0.000	0.000	0.000	0.000	0.000
284	A	289	GLN	0	0.024	-0.002	42.873	0.001	0.001	0.000	0.000	0.000
285	A	290	LYS	1	0.941	0.957	41.501	0.022	0.022	0.000	0.000	0.000
286	A	291	ASP	-1	-0.944	-0.970	38.345	-0.021	-0.021	0.000	0.000	0.000
287	A	292	LEU	0	0.044	0.030	32.481	0.000	0.000	0.000	0.000	0.000
288	A	293	VAL	0	-0.025	-0.006	36.008	-0.001	-0.001	0.000	0.000	0.000
289	A	294	ASN	0	-0.025	-0.013	30.718	-0.004	-0.004	0.000	0.000	0.000
290	A	295	GLU	-1	-0.785	-0.894	31.727	-0.046	-0.046	0.000	0.000	0.000
291	A	296	TRP	0	0.001	0.015	30.643	-0.003	-0.003	0.000	0.000	0.000
292	A	297	ILE	0	-0.025	-0.034	28.297	0.004	0.004	0.000	0.000	0.000
293	A	298	LYS	1	0.925	0.969	28.725	0.089	0.089	0.000	0.000	0.000
294	A	299	LEU	0	-0.003	0.003	25.246	0.007	0.007	0.000	0.000	0.000
295	A	300	VAL	0	-0.045	-0.013	29.198	-0.004	-0.004	0.000	0.000	0.000
296	A	301	PRO	0	-0.033	-0.026	28.525	-0.004	-0.004	0.000	0.000	0.000
297	A	302	ASN	0	0.020	0.011	26.611	0.011	0.011	0.000	0.000	0.000
298	A	303	SER	0	-0.024	-0.005	29.663	0.005	0.005	0.000	0.000	0.000
299	A	304	NME	0	-0.002	0.017	30.994	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )