FMO DATABASE

FMODB ID: N3R5Q

Calculation Name: 2R9Q-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R9Q

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKA1

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5141134.477028
FMO2-HF: Nuclear repulsion	5012083.600721
FMO2-HF: Total energy	-129050.876307
FMO2-MP2: Total energy	-129432.060741

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
-0.671	0.007999999999998	-0.005	-0.305	-0.369	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.006

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	10	THR	0	0.011	0.012	3.868	0.973	1.652	-0.005	-0.305	-0.369
4	A	11	THR	0	0.012	0.012	6.891	0.240	0.240	0.000	0.000	0.000
5	A	12	GLY	0	0.014	0.000	8.621	-0.315	-0.315	0.000	0.000	0.000
6	A	13	ILE	0	-0.030	-0.011	10.740	0.104	0.104	0.000	0.000	0.000
7	A	14	LEU	0	-0.020	-0.014	11.550	-0.036	-0.036	0.000	0.000	0.000
8	A	15	ALA	0	0.045	0.030	12.239	0.014	0.014	0.000	0.000	0.000
9	A	16	ASP	-1	-0.769	-0.914	13.876	-0.062	-0.062	0.000	0.000	0.000
10	A	17	GLY	0	0.029	0.026	14.709	0.015	0.015	0.000	0.000	0.000
11	A	18	ALA	0	0.002	-0.003	12.239	0.017	0.017	0.000	0.000	0.000
12	A	19	ILE	0	-0.016	-0.015	14.342	0.008	0.008	0.000	0.000	0.000
13	A	20	ARG	1	0.914	0.943	17.795	0.039	0.039	0.000	0.000	0.000
14	A	21	ALA	0	-0.018	-0.002	15.913	0.012	0.012	0.000	0.000	0.000
15	A	22	LEU	0	-0.085	-0.059	17.181	0.008	0.008	0.000	0.000	0.000
16	A	23	PHE	0	0.010	0.012	19.401	0.004	0.004	0.000	0.000	0.000
17	A	24	ALA	0	0.000	0.014	20.655	0.005	0.005	0.000	0.000	0.000
18	A	25	GLY	0	-0.068	-0.030	21.205	0.006	0.006	0.000	0.000	0.000
19	A	26	ASP	-1	-0.868	-0.924	22.149	-0.014	-0.014	0.000	0.000	0.000
20	A	27	LYS	1	0.912	0.954	17.257	0.025	0.025	0.000	0.000	0.000
21	A	28	LEU	0	-0.032	-0.006	22.027	-0.011	-0.011	0.000	0.000	0.000
22	A	29	LYS	1	0.885	0.943	23.832	0.032	0.032	0.000	0.000	0.000
23	A	30	SER	0	0.019	-0.002	27.411	-0.005	-0.005	0.000	0.000	0.000
24	A	31	GLU	-1	-0.912	-0.960	30.002	-0.026	-0.026	0.000	0.000	0.000
25	A	32	ALA	0	-0.054	-0.025	32.353	0.004	0.004	0.000	0.000	0.000
26	A	33	ASP	-1	-0.859	-0.934	28.626	-0.013	-0.013	0.000	0.000	0.000
27	A	34	LEU	0	-0.080	-0.030	24.239	-0.003	-0.003	0.000	0.000	0.000
28	A	35	ASP	-1	-0.797	-0.904	28.519	-0.029	-0.029	0.000	0.000	0.000
29	A	36	VAL	0	-0.029	-0.021	27.725	-0.002	-0.002	0.000	0.000	0.000
30	A	37	ASP	-1	-0.867	-0.936	26.554	-0.036	-0.036	0.000	0.000	0.000
31	A	38	GLN	0	-0.041	-0.043	26.190	-0.002	-0.002	0.000	0.000	0.000
32	A	39	VAL	0	-0.072	-0.028	19.962	-0.009	-0.009	0.000	0.000	0.000
33	A	40	GLN	0	-0.023	0.002	21.321	0.006	0.006	0.000	0.000	0.000
34	A	41	PRO	0	0.009	0.001	17.757	-0.008	-0.008	0.000	0.000	0.000
35	A	42	ALA	0	0.054	0.012	16.106	-0.021	-0.021	0.000	0.000	0.000
36	A	43	SER	0	-0.062	-0.019	17.189	-0.010	-0.010	0.000	0.000	0.000
37	A	44	LEU	0	0.014	0.018	20.248	0.012	0.012	0.000	0.000	0.000
38	A	45	ASP	-1	-0.739	-0.847	23.031	-0.075	-0.075	0.000	0.000	0.000
39	A	46	LEU	0	-0.067	-0.024	26.645	0.004	0.004	0.000	0.000	0.000
40	A	47	ARG	1	0.815	0.889	29.140	0.037	0.037	0.000	0.000	0.000
41	A	48	LEU	0	-0.039	-0.008	32.453	-0.001	-0.001	0.000	0.000	0.000
42	A	49	GLY	0	0.079	0.048	35.800	0.003	0.003	0.000	0.000	0.000
43	A	50	SER	0	0.018	-0.019	37.640	0.000	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.935	0.990	40.881	0.025	0.025	0.000	0.000	0.000
45	A	52	ALA	0	0.060	0.038	41.071	-0.003	-0.003	0.000	0.000	0.000
46	A	53	TYR	0	-0.023	-0.011	41.664	0.003	0.003	0.000	0.000	0.000
47	A	54	ARG	1	0.983	0.995	44.280	0.028	0.028	0.000	0.000	0.000
48	A	55	VAL	0	-0.008	-0.006	43.548	0.002	0.002	0.000	0.000	0.000
49	A	56	ARG	1	0.906	0.931	46.781	0.030	0.030	0.000	0.000	0.000
50	A	57	ALA	0	-0.012	-0.001	45.950	0.000	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.025	0.003	39.571	0.000	0.000	0.000	0.000	0.000
52	A	59	PHE	0	-0.053	-0.036	40.159	0.002	0.002	0.000	0.000	0.000
53	A	60	MET	0	0.065	0.056	34.870	-0.002	-0.002	0.000	0.000	0.000
54	A	61	PRO	0	-0.043	-0.028	35.424	0.004	0.004	0.000	0.000	0.000
55	A	62	GLY	0	0.048	0.033	36.768	0.004	0.004	0.000	0.000	0.000
56	A	63	PRO	0	0.035	-0.005	35.607	0.000	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.012	0.011	35.768	0.003	0.003	0.000	0.000	0.000
58	A	65	THR	0	-0.050	0.002	37.165	0.005	0.005	0.000	0.000	0.000
59	A	66	ARG	1	0.955	0.975	36.740	0.031	0.031	0.000	0.000	0.000
60	A	67	VAL	0	0.025	0.007	35.554	0.002	0.002	0.000	0.000	0.000
61	A	68	ILE	0	0.007	-0.002	38.379	0.002	0.002	0.000	0.000	0.000
62	A	69	ASP	-1	-0.866	-0.934	40.931	-0.032	-0.032	0.000	0.000	0.000
63	A	70	LYS	1	0.777	0.901	41.189	0.048	0.048	0.000	0.000	0.000
64	A	71	LEU	0	-0.001	-0.003	40.614	0.001	0.001	0.000	0.000	0.000
65	A	72	ASN	0	0.020	0.025	43.862	0.002	0.002	0.000	0.000	0.000
66	A	73	ARG	1	0.898	0.978	45.634	0.037	0.037	0.000	0.000	0.000
67	A	74	PHE	0	-0.046	-0.010	44.078	0.001	0.001	0.000	0.000	0.000
68	A	75	SER	0	0.027	0.014	47.101	0.002	0.002	0.000	0.000	0.000
69	A	76	LEU	0	-0.066	-0.051	46.054	-0.001	-0.001	0.000	0.000	0.000
70	A	77	HIS	0	-0.024	-0.026	48.959	0.001	0.001	0.000	0.000	0.000
71	A	78	GLU	-1	-0.929	-0.955	46.232	-0.025	-0.025	0.000	0.000	0.000
72	A	79	VAL	0	-0.040	-0.021	46.048	0.001	0.001	0.000	0.000	0.000
73	A	80	ASP	-1	-0.816	-0.901	45.651	-0.022	-0.022	0.000	0.000	0.000
74	A	81	LEU	0	-0.024	-0.014	40.589	0.000	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.075	-0.062	43.170	0.000	0.000	0.000	0.000	0.000
76	A	83	GLN	0	0.013	0.004	44.182	0.000	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.030	-0.006	44.559	0.000	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.032	-0.008	44.989	0.001	0.001	0.000	0.000	0.000
79	A	86	VAL	0	0.024	0.006	45.431	-0.001	-0.001	0.000	0.000	0.000
80	A	87	LEU	0	-0.090	-0.037	41.717	0.000	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.840	-0.945	45.894	-0.028	-0.028	0.000	0.000	0.000
82	A	89	THR	0	0.005	0.001	46.213	-0.001	-0.001	0.000	0.000	0.000
83	A	90	GLY	0	-0.033	-0.006	46.369	0.001	0.001	0.000	0.000	0.000
84	A	91	CYS	0	-0.110	-0.035	46.965	0.001	0.001	0.000	0.000	0.000
85	A	92	VAL	0	0.026	0.028	42.088	-0.002	-0.002	0.000	0.000	0.000
86	A	93	TYR	0	0.013	0.000	42.038	0.003	0.003	0.000	0.000	0.000
87	A	94	ILE	0	0.015	0.011	38.302	-0.003	-0.003	0.000	0.000	0.000
88	A	95	VAL	0	0.009	-0.012	37.274	0.003	0.003	0.000	0.000	0.000
89	A	96	PRO	0	-0.032	-0.014	36.263	-0.004	-0.004	0.000	0.000	0.000
90	A	97	LEU	0	-0.009	0.001	30.717	0.001	0.001	0.000	0.000	0.000
91	A	98	MET	0	-0.008	0.008	32.594	0.002	0.002	0.000	0.000	0.000
92	A	99	GLU	-1	-0.784	-0.878	27.454	-0.046	-0.046	0.000	0.000	0.000
93	A	100	SER	0	-0.049	-0.022	28.571	-0.001	-0.001	0.000	0.000	0.000
94	A	101	LEU	0	-0.012	-0.015	23.544	-0.003	-0.003	0.000	0.000	0.000
95	A	102	ALA	0	0.032	0.005	24.446	0.006	0.006	0.000	0.000	0.000
96	A	103	LEU	0	-0.033	-0.011	19.781	0.003	0.003	0.000	0.000	0.000
97	A	104	PRO	0	0.019	0.001	17.060	0.009	0.009	0.000	0.000	0.000
98	A	105	ALA	0	0.019	0.005	19.560	-0.014	-0.014	0.000	0.000	0.000
99	A	106	ASP	-1	-0.901	-0.951	13.803	-0.220	-0.220	0.000	0.000	0.000
100	A	107	MET	0	-0.009	0.010	15.026	-0.036	-0.036	0.000	0.000	0.000
101	A	108	SER	0	-0.048	-0.004	17.397	0.032	0.032	0.000	0.000	0.000
102	A	109	ALA	0	0.030	-0.001	18.895	-0.013	-0.013	0.000	0.000	0.000
103	A	110	SER	0	-0.001	0.018	21.105	-0.001	-0.001	0.000	0.000	0.000
104	A	111	ALA	0	-0.014	-0.004	23.126	-0.002	-0.002	0.000	0.000	0.000
105	A	112	ASN	0	0.063	0.037	24.838	0.006	0.006	0.000	0.000	0.000
106	A	113	PRO	0	-0.024	0.002	27.510	0.004	0.004	0.000	0.000	0.000
107	A	114	LYS	1	0.858	0.918	28.597	0.060	0.060	0.000	0.000	0.000
108	A	115	SER	0	0.081	0.029	29.138	0.005	0.005	0.000	0.000	0.000
109	A	116	SER	0	-0.032	-0.031	31.062	0.004	0.004	0.000	0.000	0.000
110	A	117	THR	0	-0.038	-0.039	32.992	0.005	0.005	0.000	0.000	0.000
111	A	118	GLY	0	0.082	0.036	33.648	0.002	0.002	0.000	0.000	0.000
112	A	119	ARG	1	0.921	0.959	32.015	0.065	0.065	0.000	0.000	0.000
113	A	120	LEU	0	0.017	-0.009	37.257	0.003	0.003	0.000	0.000	0.000
114	A	121	ASP	-1	-0.731	-0.764	38.626	-0.048	-0.048	0.000	0.000	0.000
115	A	122	ILE	0	-0.033	-0.016	37.541	0.002	0.002	0.000	0.000	0.000
116	A	123	PHE	0	-0.032	-0.006	36.823	-0.005	-0.005	0.000	0.000	0.000
117	A	124	THR	0	-0.015	-0.022	33.428	0.001	0.001	0.000	0.000	0.000
118	A	125	ARG	1	0.934	0.978	32.880	0.069	0.069	0.000	0.000	0.000
119	A	126	VAL	0	0.019	0.010	28.429	0.006	0.006	0.000	0.000	0.000
120	A	127	MET	0	-0.031	-0.010	31.436	-0.002	-0.002	0.000	0.000	0.000
121	A	128	THR	0	0.020	0.014	28.327	0.000	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.832	-0.945	31.554	-0.047	-0.047	0.000	0.000	0.000
123	A	130	ASN	0	-0.087	-0.057	32.030	-0.002	-0.002	0.000	0.000	0.000
124	A	131	ALA	0	-0.012	0.022	31.996	-0.003	-0.003	0.000	0.000	0.000
125	A	132	GLN	0	-0.004	-0.040	32.195	0.008	0.008	0.000	0.000	0.000
126	A	133	GLU	-1	-0.905	-0.948	29.241	-0.113	-0.113	0.000	0.000	0.000
127	A	134	PHE	0	-0.042	-0.037	31.345	0.001	0.001	0.000	0.000	0.000
128	A	135	ASP	-1	-0.808	-0.891	27.906	-0.096	-0.096	0.000	0.000	0.000
129	A	136	LYS	1	0.889	0.949	21.187	0.164	0.164	0.000	0.000	0.000
130	A	137	ILE	0	-0.021	-0.015	23.753	0.011	0.011	0.000	0.000	0.000
131	A	138	PRO	0	-0.010	-0.016	23.379	-0.017	-0.017	0.000	0.000	0.000
132	A	139	ALA	0	0.013	-0.028	20.088	0.001	0.001	0.000	0.000	0.000
133	A	140	GLY	0	-0.017	0.007	21.066	0.013	0.013	0.000	0.000	0.000
134	A	141	TYR	0	-0.061	-0.025	22.625	0.014	0.014	0.000	0.000	0.000
135	A	142	THR	0	0.007	-0.002	25.091	0.003	0.003	0.000	0.000	0.000
136	A	143	GLY	0	-0.016	-0.003	27.686	0.002	0.002	0.000	0.000	0.000
137	A	144	PRO	0	-0.013	-0.005	29.696	-0.002	-0.002	0.000	0.000	0.000
138	A	145	LEU	0	0.041	0.033	26.716	-0.006	-0.006	0.000	0.000	0.000
139	A	146	TYR	0	-0.018	-0.010	31.319	0.007	0.007	0.000	0.000	0.000
140	A	147	LEU	0	0.020	0.012	32.215	-0.006	-0.006	0.000	0.000	0.000
141	A	148	GLU	-1	-0.830	-0.905	34.866	-0.050	-0.050	0.000	0.000	0.000
142	A	149	ILE	0	0.014	-0.007	36.767	-0.003	-0.003	0.000	0.000	0.000
143	A	150	SER	0	-0.052	-0.060	39.101	0.003	0.003	0.000	0.000	0.000
144	A	151	PRO	0	0.016	0.010	41.237	-0.003	-0.003	0.000	0.000	0.000
145	A	152	ARG	1	0.880	0.958	41.208	0.046	0.046	0.000	0.000	0.000
146	A	153	THR	0	-0.014	-0.072	43.684	0.001	0.001	0.000	0.000	0.000
147	A	154	PHE	0	0.007	0.007	42.716	0.002	0.002	0.000	0.000	0.000
148	A	155	PRO	0	0.016	0.023	44.754	-0.002	-0.002	0.000	0.000	0.000
149	A	156	ILE	0	-0.003	-0.012	40.619	0.000	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.008	0.025	43.998	0.001	0.001	0.000	0.000	0.000
151	A	158	VAL	0	-0.015	-0.005	39.753	-0.002	-0.002	0.000	0.000	0.000
152	A	159	ARG	1	0.825	0.869	40.042	0.029	0.029	0.000	0.000	0.000
153	A	160	ARG	1	0.897	0.945	37.369	0.022	0.022	0.000	0.000	0.000
154	A	161	GLY	0	0.002	0.000	35.166	0.002	0.002	0.000	0.000	0.000
155	A	162	SER	0	-0.037	-0.015	34.546	-0.002	-0.002	0.000	0.000	0.000
156	A	163	ARG	1	0.830	0.918	28.829	0.044	0.044	0.000	0.000	0.000
157	A	164	LEU	0	-0.012	-0.011	32.617	0.000	0.000	0.000	0.000	0.000
158	A	165	SER	0	0.008	0.007	29.566	-0.006	-0.006	0.000	0.000	0.000
159	A	166	GLN	0	0.026	0.017	24.544	0.000	0.000	0.000	0.000	0.000
160	A	167	ILE	0	-0.012	-0.002	22.243	-0.006	-0.006	0.000	0.000	0.000
161	A	168	ARG	1	0.902	0.964	17.472	0.213	0.213	0.000	0.000	0.000
162	A	169	PHE	0	0.034	0.000	16.861	0.000	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.838	0.903	14.292	0.249	0.249	0.000	0.000	0.000
164	A	171	ILE	0	0.027	0.040	11.349	0.046	0.046	0.000	0.000	0.000
165	A	172	GLY	0	0.015	-0.003	12.610	-0.100	-0.100	0.000	0.000	0.000
166	A	173	HIS	0	-0.035	-0.032	14.684	0.033	0.033	0.000	0.000	0.000
167	A	174	ALA	0	-0.013	0.012	11.161	0.014	0.014	0.000	0.000	0.000
168	A	175	LEU	0	0.013	-0.003	13.133	-0.030	-0.030	0.000	0.000	0.000
169	A	176	LEU	0	-0.022	0.011	13.841	-0.040	-0.040	0.000	0.000	0.000
170	A	177	ASN	0	0.026	0.010	16.472	0.059	0.059	0.000	0.000	0.000
171	A	178	GLU	-1	-0.877	-0.964	19.370	-0.157	-0.157	0.000	0.000	0.000
172	A	179	SER	0	-0.071	-0.020	18.721	-0.001	-0.001	0.000	0.000	0.000
173	A	180	GLU	-1	-0.928	-0.998	12.884	-0.515	-0.515	0.000	0.000	0.000
174	A	181	VAL	0	0.025	0.024	16.777	-0.001	-0.001	0.000	0.000	0.000
175	A	182	LEU	0	0.027	0.016	19.048	0.014	0.014	0.000	0.000	0.000
176	A	183	LYS	1	0.927	0.956	15.849	0.261	0.261	0.000	0.000	0.000
177	A	184	LEU	0	-0.042	-0.024	14.677	0.015	0.015	0.000	0.000	0.000
178	A	185	HIS	0	0.022	0.010	17.012	0.011	0.011	0.000	0.000	0.000
179	A	186	GLU	-1	-0.961	-0.960	19.959	-0.085	-0.085	0.000	0.000	0.000
180	A	187	THR	0	-0.123	-0.056	15.346	0.014	0.014	0.000	0.000	0.000
181	A	188	GLU	-1	-0.920	-0.956	17.439	-0.087	-0.087	0.000	0.000	0.000
182	A	189	THR	0	0.044	0.035	19.239	-0.010	-0.010	0.000	0.000	0.000
183	A	190	LEU	0	-0.028	-0.024	19.073	0.000	0.000	0.000	0.000	0.000
184	A	191	VAL	0	-0.027	-0.023	22.651	0.003	0.003	0.000	0.000	0.000
185	A	192	ALA	0	0.036	0.035	26.514	0.004	0.004	0.000	0.000	0.000
186	A	193	SER	0	-0.068	-0.051	29.277	0.006	0.006	0.000	0.000	0.000
187	A	194	GLU	-1	-0.781	-0.895	28.968	-0.101	-0.101	0.000	0.000	0.000
188	A	195	ASN	0	-0.117	-0.068	31.567	0.008	0.008	0.000	0.000	0.000
189	A	196	PRO	0	-0.049	-0.006	27.152	-0.001	-0.001	0.000	0.000	0.000
190	A	197	ASN	0	0.047	0.012	27.681	-0.006	-0.006	0.000	0.000	0.000
191	A	198	VAL	0	0.032	0.018	22.848	-0.006	-0.006	0.000	0.000	0.000
192	A	199	THR	0	0.013	0.034	25.389	-0.007	-0.007	0.000	0.000	0.000
193	A	200	GLY	0	0.006	-0.038	23.105	-0.005	-0.005	0.000	0.000	0.000
194	A	201	GLY	0	0.013	-0.021	22.825	-0.007	-0.007	0.000	0.000	0.000
195	A	202	GLY	0	-0.045	0.003	21.778	-0.021	-0.021	0.000	0.000	0.000
196	A	203	ILE	0	0.019	0.016	23.340	0.010	0.010	0.000	0.000	0.000
197	A	204	ALA	0	-0.015	-0.009	25.760	0.001	0.001	0.000	0.000	0.000
198	A	205	LEU	0	0.000	0.006	27.160	0.001	0.001	0.000	0.000	0.000
199	A	206	SER	0	-0.050	-0.061	31.187	0.005	0.005	0.000	0.000	0.000
200	A	207	ILE	0	0.029	0.021	34.912	0.000	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.842	-0.959	37.567	-0.046	-0.046	0.000	0.000	0.000
202	A	209	LEU	0	-0.010	-0.005	39.409	0.001	0.001	0.000	0.000	0.000
203	A	210	LYS	1	0.891	0.953	42.421	0.044	0.044	0.000	0.000	0.000
204	A	211	GLY	0	0.018	0.001	42.829	0.003	0.003	0.000	0.000	0.000
205	A	212	PHE	0	-0.049	-0.018	38.227	-0.001	-0.001	0.000	0.000	0.000
206	A	213	GLY	0	0.009	0.004	43.089	0.001	0.001	0.000	0.000	0.000
207	A	214	GLU	-1	-0.923	-0.959	45.287	-0.025	-0.025	0.000	0.000	0.000
208	A	215	ASN	0	-0.042	-0.030	48.932	0.001	0.001	0.000	0.000	0.000
209	A	216	GLY	0	0.043	0.037	46.828	0.000	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.055	-0.026	43.108	-0.001	-0.001	0.000	0.000	0.000
211	A	218	ILE	0	0.007	-0.008	43.037	-0.002	-0.002	0.000	0.000	0.000
212	A	219	GLY	0	0.012	-0.004	41.519	-0.003	-0.003	0.000	0.000	0.000
213	A	220	TYR	0	-0.054	-0.022	41.558	0.004	0.004	0.000	0.000	0.000
214	A	221	ARG	1	0.962	0.990	43.423	0.031	0.031	0.000	0.000	0.000
215	A	222	GLY	0	-0.008	0.005	45.170	0.002	0.002	0.000	0.000	0.000
216	A	223	LYS	1	0.893	0.961	46.057	0.028	0.028	0.000	0.000	0.000
217	A	224	HIS	0	0.023	-0.006	48.955	0.001	0.001	0.000	0.000	0.000
218	A	225	HIS	0	-0.048	-0.024	51.085	0.001	0.001	0.000	0.000	0.000
219	A	226	THR	0	-0.038	-0.011	48.708	0.000	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.010	0.007	50.872	0.000	0.000	0.000	0.000	0.000
221	A	228	VAL	0	-0.007	0.004	46.872	-0.001	-0.001	0.000	0.000	0.000
222	A	229	VAL	0	0.007	0.002	42.372	0.001	0.001	0.000	0.000	0.000
223	A	230	ASP	-1	-0.777	-0.904	42.328	-0.029	-0.029	0.000	0.000	0.000
224	A	231	VAL	0	-0.040	-0.029	37.954	-0.001	-0.001	0.000	0.000	0.000
225	A	232	ASP	-1	-0.787	-0.871	37.885	-0.036	-0.036	0.000	0.000	0.000
226	A	233	LYS	1	0.893	0.956	39.060	0.022	0.022	0.000	0.000	0.000
227	A	234	LYS	1	0.903	0.941	35.806	0.045	0.045	0.000	0.000	0.000
228	A	235	ALA	0	0.006	-0.003	40.616	0.000	0.000	0.000	0.000	0.000
229	A	236	GLN	0	-0.052	-0.017	42.421	0.001	0.001	0.000	0.000	0.000
230	A	237	HIS	0	-0.011	0.012	44.007	0.000	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.841	-0.908	45.769	-0.022	-0.022	0.000	0.000	0.000
232	A	239	VAL	0	0.001	-0.020	43.628	-0.001	-0.001	0.000	0.000	0.000
233	A	240	LEU	0	0.006	-0.013	46.450	-0.001	-0.001	0.000	0.000	0.000
234	A	241	ASP	-1	-0.911	-0.947	49.628	-0.023	-0.023	0.000	0.000	0.000
235	A	242	PHE	0	-0.085	-0.047	46.117	0.000	0.000	0.000	0.000	0.000
236	A	243	TRP	0	-0.029	-0.005	41.284	-0.002	-0.002	0.000	0.000	0.000
237	A	244	GLU	-1	-0.902	-0.966	46.999	-0.028	-0.028	0.000	0.000	0.000
238	A	245	PRO	0	-0.028	-0.009	46.540	-0.002	-0.002	0.000	0.000	0.000
239	A	246	LEU	0	-0.003	0.012	45.016	0.001	0.001	0.000	0.000	0.000
240	A	247	PHE	0	-0.002	-0.005	46.651	-0.001	-0.001	0.000	0.000	0.000
241	A	248	ALA	0	0.062	0.035	47.447	0.000	0.000	0.000	0.000	0.000
242	A	249	ARG	1	0.861	0.912	49.094	0.031	0.031	0.000	0.000	0.000
243	A	250	GLY	0	-0.020	0.002	51.821	-0.001	-0.001	0.000	0.000	0.000
244	A	251	ARG	1	0.787	0.871	47.991	0.038	0.038	0.000	0.000	0.000
245	A	252	ALA	0	-0.017	0.007	45.476	0.000	0.000	0.000	0.000	0.000
246	A	253	GLU	-1	-0.881	-0.946	46.049	-0.037	-0.037	0.000	0.000	0.000
247	A	254	LEU	0	-0.017	-0.007	43.878	0.002	0.002	0.000	0.000	0.000
248	A	255	ILE	0	-0.007	-0.008	46.622	-0.002	-0.002	0.000	0.000	0.000
249	A	256	LEU	0	-0.037	-0.002	42.069	0.000	0.000	0.000	0.000	0.000
250	A	257	ASP	-1	-0.781	-0.919	46.592	-0.036	-0.036	0.000	0.000	0.000
251	A	258	PRO	0	0.006	0.003	47.403	-0.001	-0.001	0.000	0.000	0.000
252	A	259	ASP	-1	-0.952	-0.973	46.842	-0.037	-0.037	0.000	0.000	0.000
253	A	260	GLU	-1	-0.817	-0.828	46.965	-0.036	-0.036	0.000	0.000	0.000
254	A	261	PHE	0	-0.060	-0.027	38.525	-0.003	-0.003	0.000	0.000	0.000
255	A	262	TYR	0	-0.113	-0.131	41.650	0.003	0.003	0.000	0.000	0.000
256	A	263	ILE	0	-0.042	0.000	37.250	-0.004	-0.004	0.000	0.000	0.000
257	A	264	LEU	0	0.017	0.000	37.898	0.003	0.003	0.000	0.000	0.000
258	A	265	VAL	0	0.009	0.014	34.382	-0.003	-0.003	0.000	0.000	0.000
259	A	266	SER	0	0.006	0.002	31.794	0.001	0.001	0.000	0.000	0.000
260	A	267	ARG	1	0.869	0.937	34.274	0.066	0.066	0.000	0.000	0.000
261	A	268	GLU	-1	-0.763	-0.836	29.617	-0.077	-0.077	0.000	0.000	0.000
262	A	269	ALA	0	-0.036	-0.013	29.829	0.000	0.000	0.000	0.000	0.000
263	A	270	VAL	0	0.004	-0.014	24.002	-0.002	-0.002	0.000	0.000	0.000
264	A	271	HIS	0	0.010	0.002	20.021	0.002	0.002	0.000	0.000	0.000
265	A	272	VAL	0	-0.023	0.019	17.429	-0.017	-0.017	0.000	0.000	0.000
266	A	273	PRO	0	0.073	0.044	15.131	0.015	0.015	0.000	0.000	0.000
267	A	274	PRO	0	0.001	-0.021	13.374	-0.038	-0.038	0.000	0.000	0.000
268	A	275	LEU	0	-0.011	0.001	7.517	0.013	0.013	0.000	0.000	0.000
269	A	276	TYR	0	-0.022	-0.017	10.967	-0.125	-0.125	0.000	0.000	0.000
270	A	277	ALA	0	0.026	0.013	13.700	0.055	0.055	0.000	0.000	0.000
271	A	278	ALA	0	0.012	0.004	16.502	-0.020	-0.020	0.000	0.000	0.000
272	A	279	GLU	-1	-0.900	-0.956	19.815	-0.166	-0.166	0.000	0.000	0.000
273	A	280	MET	0	-0.012	0.014	22.938	-0.001	-0.001	0.000	0.000	0.000
274	A	281	THR	0	-0.026	0.010	25.246	0.002	0.002	0.000	0.000	0.000
275	A	282	PRO	0	0.049	-0.002	28.097	0.004	0.004	0.000	0.000	0.000
276	A	283	PHE	0	0.015	0.010	31.073	-0.007	-0.007	0.000	0.000	0.000
277	A	284	ASP	-1	-0.879	-0.954	31.918	-0.099	-0.099	0.000	0.000	0.000
278	A	285	PRO	0	-0.077	-0.043	33.928	0.005	0.005	0.000	0.000	0.000
279	A	286	LEU	0	0.008	0.014	36.905	0.003	0.003	0.000	0.000	0.000
280	A	287	VAL	0	-0.008	0.010	36.556	0.002	0.002	0.000	0.000	0.000
281	A	288	GLY	0	-0.017	-0.014	38.247	0.002	0.002	0.000	0.000	0.000
282	A	289	GLU	-1	-0.915	-0.943	41.337	-0.054	-0.054	0.000	0.000	0.000
283	A	290	PHE	0	-0.046	-0.033	37.301	0.002	0.002	0.000	0.000	0.000
284	A	291	ARG	1	0.918	0.979	33.848	0.074	0.074	0.000	0.000	0.000
285	A	292	VAL	0	0.027	0.007	32.400	0.003	0.003	0.000	0.000	0.000
286	A	293	HIS	0	-0.086	-0.048	34.318	-0.004	-0.004	0.000	0.000	0.000
287	A	294	TYR	0	-0.110	-0.099	32.691	-0.002	-0.002	0.000	0.000	0.000
288	A	295	ALA	0	-0.007	0.014	29.142	-0.001	-0.001	0.000	0.000	0.000
289	A	296	GLY	0	0.060	0.027	26.923	-0.002	-0.002	0.000	0.000	0.000
290	A	297	PHE	0	-0.066	-0.037	21.753	-0.012	-0.012	0.000	0.000	0.000
291	A	298	PHE	0	-0.006	-0.005	21.725	0.015	0.015	0.000	0.000	0.000
292	A	299	ASP	-1	-0.837	-0.934	19.330	-0.156	-0.156	0.000	0.000	0.000
293	A	300	PRO	0	-0.026	-0.021	15.035	0.006	0.006	0.000	0.000	0.000
294	A	301	GLY	0	-0.014	0.000	17.223	0.022	0.022	0.000	0.000	0.000
295	A	302	PHE	0	-0.027	-0.001	19.383	0.021	0.021	0.000	0.000	0.000
296	A	303	GLY	0	0.046	0.006	22.480	-0.005	-0.005	0.000	0.000	0.000
297	A	304	HIS	0	0.019	0.016	18.501	-0.013	-0.013	0.000	0.000	0.000
298	A	305	ALA	0	-0.006	0.012	23.199	0.009	0.009	0.000	0.000	0.000
299	A	306	GLN	0	0.000	-0.015	25.936	-0.003	-0.003	0.000	0.000	0.000
300	A	307	ALA	0	-0.040	-0.029	22.704	0.007	0.007	0.000	0.000	0.000
301	A	308	GLY	0	0.045	0.035	20.906	-0.001	-0.001	0.000	0.000	0.000
302	A	309	GLY	0	0.039	0.015	21.788	0.002	0.002	0.000	0.000	0.000
303	A	310	THR	0	-0.105	-0.029	24.009	0.010	0.010	0.000	0.000	0.000
304	A	311	GLY	0	-0.001	-0.006	25.806	-0.004	-0.004	0.000	0.000	0.000
305	A	312	SER	0	-0.062	-0.059	26.794	0.011	0.011	0.000	0.000	0.000
306	A	313	ARG	1	0.886	0.964	28.439	0.050	0.050	0.000	0.000	0.000
307	A	314	ALA	0	0.025	0.025	28.837	0.000	0.000	0.000	0.000	0.000
308	A	315	VAL	0	-0.029	-0.021	30.431	0.005	0.005	0.000	0.000	0.000
309	A	316	LEU	0	-0.053	-0.038	31.112	-0.006	-0.006	0.000	0.000	0.000
310	A	317	GLU	-1	-0.818	-0.912	34.250	-0.062	-0.062	0.000	0.000	0.000
311	A	318	VAL	0	-0.033	-0.013	36.363	-0.004	-0.004	0.000	0.000	0.000
312	A	319	ARG	1	0.889	0.951	39.032	0.051	0.051	0.000	0.000	0.000
313	A	320	SER	0	0.038	0.007	41.254	-0.003	-0.003	0.000	0.000	0.000
314	A	321	HIS	0	-0.007	-0.008	40.648	-0.003	-0.003	0.000	0.000	0.000
315	A	322	GLU	-1	-0.912	-0.944	44.729	-0.047	-0.047	0.000	0.000	0.000
316	A	323	VAL	0	-0.061	-0.042	47.980	0.003	0.003	0.000	0.000	0.000
317	A	324	PRO	0	-0.027	0.005	47.943	-0.002	-0.002	0.000	0.000	0.000
318	A	325	PHE	0	0.018	-0.003	43.223	0.000	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.001	0.006	46.981	0.000	0.000	0.000	0.000	0.000
320	A	327	LEU	0	0.025	0.031	40.145	-0.002	-0.002	0.000	0.000	0.000
321	A	328	GLU	-1	-0.791	-0.899	43.308	-0.040	-0.040	0.000	0.000	0.000
322	A	329	HIS	0	0.010	-0.008	40.612	-0.003	-0.003	0.000	0.000	0.000
323	A	330	GLY	0	-0.081	-0.039	38.534	0.001	0.001	0.000	0.000	0.000
324	A	331	GLN	0	-0.022	0.004	37.974	-0.001	-0.001	0.000	0.000	0.000
325	A	332	ILE	0	0.007	-0.006	33.128	-0.002	-0.002	0.000	0.000	0.000
326	A	333	VAL	0	0.008	-0.006	33.820	0.002	0.002	0.000	0.000	0.000
327	A	334	GLY	0	-0.030	-0.015	31.126	-0.001	-0.001	0.000	0.000	0.000
328	A	335	ARG	1	0.867	0.945	25.657	0.131	0.131	0.000	0.000	0.000
329	A	336	LEU	0	0.015	0.015	22.827	-0.002	-0.002	0.000	0.000	0.000
330	A	337	VAL	0	-0.013	-0.012	20.171	-0.006	-0.006	0.000	0.000	0.000
331	A	338	TYR	0	-0.008	-0.029	16.907	-0.001	-0.001	0.000	0.000	0.000
332	A	339	GLU	-1	-0.789	-0.905	14.086	-0.378	-0.378	0.000	0.000	0.000
333	A	340	HIS	0	-0.020	-0.005	9.474	-0.047	-0.047	0.000	0.000	0.000
334	A	341	MET	0	-0.008	0.014	10.102	0.042	0.042	0.000	0.000	0.000
335	A	342	LEU	0	-0.072	-0.029	7.076	-0.276	-0.276	0.000	0.000	0.000
336	A	343	GLU	-1	-0.941	-0.973	5.614	-0.288	-0.288	0.000	0.000	0.000
337	A	344	LYS	1	0.924	0.954	7.574	0.038	0.038	0.000	0.000	0.000
338	A	345	PRO	0	0.016	0.014	10.486	0.029	0.029	0.000	0.000	0.000
339	A	346	GLU	-1	-0.923	-0.957	13.726	0.040	0.040	0.000	0.000	0.000
340	A	347	NME	0	-0.026	-0.006	15.800	-0.009	-0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )