FMO DATABASE

FMODB ID: M361Z

Calculation Name: 2FSK-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FSK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HKL4

Base Structure: X-ray

Registration Date: 2021-09-07

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	327
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4551103.415782
FMO2-HF: Nuclear repulsion	4429870.750484
FMO2-HF: Total energy	-121232.665298
FMO2-MP2: Total energy	-121590.707023

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
-0.064	0.694	-0.006	-0.333	-0.419	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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	2	VAL	0	-0.027	0.002	3.831	1.223	1.981	-0.006	-0.333	-0.419
4	A	3	VAL	0	0.030	0.016	6.908	-0.036	-0.036	0.000	0.000	0.000
5	A	4	VAL	0	-0.013	0.001	9.523	0.130	0.130	0.000	0.000	0.000
6	A	5	GLY	0	-0.004	0.009	13.097	-0.005	-0.005	0.000	0.000	0.000
7	A	6	LEU	0	-0.021	-0.024	16.416	0.013	0.013	0.000	0.000	0.000
8	A	7	ASP	-1	-0.880	-0.935	19.423	-0.111	-0.111	0.000	0.000	0.000
9	A	8	VAL	0	0.000	0.010	23.012	0.008	0.008	0.000	0.000	0.000
10	A	9	GLY	0	0.062	0.029	25.505	0.004	0.004	0.000	0.000	0.000
11	A	10	TYR	0	-0.043	-0.040	28.887	0.000	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.040	-0.008	32.064	0.004	0.004	0.000	0.000	0.000
13	A	12	ASP	-1	-0.905	-0.958	28.891	-0.069	-0.069	0.000	0.000	0.000
14	A	13	THR	0	0.006	-0.001	23.730	-0.007	-0.007	0.000	0.000	0.000
15	A	14	LYS	1	0.855	0.933	23.116	0.103	0.103	0.000	0.000	0.000
16	A	15	VAL	0	0.006	-0.003	17.561	-0.015	-0.015	0.000	0.000	0.000
17	A	16	ILE	0	-0.052	-0.013	15.603	0.029	0.029	0.000	0.000	0.000
18	A	17	GLY	0	0.054	0.009	14.600	-0.044	-0.044	0.000	0.000	0.000
19	A	18	VAL	0	0.019	0.012	8.625	0.013	0.013	0.000	0.000	0.000
20	A	19	ASP	-1	-0.867	-0.936	11.179	-0.060	-0.060	0.000	0.000	0.000
21	A	20	GLY	0	-0.031	-0.013	13.411	0.034	0.034	0.000	0.000	0.000
22	A	21	LYS	1	0.922	0.973	15.991	0.095	0.095	0.000	0.000	0.000
23	A	22	ARG	1	0.893	0.945	18.273	0.030	0.030	0.000	0.000	0.000
24	A	23	ILE	0	-0.052	-0.013	19.563	0.013	0.013	0.000	0.000	0.000
25	A	24	ILE	0	0.015	-0.006	22.846	-0.008	-0.008	0.000	0.000	0.000
26	A	25	PHE	0	-0.042	-0.015	23.416	0.010	0.010	0.000	0.000	0.000
27	A	26	PRO	0	0.014	0.012	28.310	-0.004	-0.004	0.000	0.000	0.000
28	A	27	SER	0	-0.005	-0.008	29.277	-0.006	-0.006	0.000	0.000	0.000
29	A	28	ARG	1	0.899	0.944	30.513	0.065	0.065	0.000	0.000	0.000
30	A	29	TRP	0	-0.026	-0.024	30.578	0.000	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.008	0.003	32.793	0.004	0.004	0.000	0.000	0.000
32	A	31	VAL	0	0.027	0.011	34.459	-0.003	-0.003	0.000	0.000	0.000
33	A	32	THR	0	-0.065	-0.024	34.304	0.006	0.006	0.000	0.000	0.000
34	A	33	GLU	-1	-0.872	-0.949	36.249	-0.059	-0.059	0.000	0.000	0.000
35	A	34	THR	0	-0.064	-0.002	35.242	0.002	0.002	0.000	0.000	0.000
36	A	35	GLU	-1	-0.840	-0.932	36.392	-0.050	-0.050	0.000	0.000	0.000
37	A	36	SER	0	-0.083	-0.034	35.136	-0.002	-0.002	0.000	0.000	0.000
38	A	37	TRP	0	0.077	0.017	28.952	-0.005	-0.005	0.000	0.000	0.000
39	A	38	GLY	0	0.006	0.003	30.352	-0.004	-0.004	0.000	0.000	0.000
40	A	39	ILE	0	-0.008	-0.007	31.972	0.003	0.003	0.000	0.000	0.000
41	A	40	GLY	0	0.075	0.031	27.871	-0.004	-0.004	0.000	0.000	0.000
42	A	41	GLY	0	0.009	0.002	27.271	0.006	0.006	0.000	0.000	0.000
43	A	42	LYS	1	0.873	0.944	28.179	0.046	0.046	0.000	0.000	0.000
44	A	43	ILE	0	-0.036	-0.033	31.340	0.000	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.048	0.033	27.065	0.003	0.003	0.000	0.000	0.000
46	A	45	VAL	0	-0.037	-0.008	29.180	0.000	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.006	0.012	24.198	-0.003	-0.003	0.000	0.000	0.000
48	A	47	SER	0	-0.019	-0.052	26.631	0.006	0.006	0.000	0.000	0.000
49	A	48	THR	0	0.027	0.009	24.148	-0.007	-0.007	0.000	0.000	0.000
50	A	49	ASP	-1	-0.829	-0.899	25.451	-0.115	-0.115	0.000	0.000	0.000
51	A	50	GLY	0	-0.007	-0.008	26.984	0.008	0.008	0.000	0.000	0.000
52	A	51	GLY	0	-0.033	-0.019	28.162	0.007	0.007	0.000	0.000	0.000
53	A	52	GLN	0	-0.058	0.002	31.229	0.011	0.011	0.000	0.000	0.000
54	A	53	THR	0	-0.043	-0.026	31.757	0.006	0.006	0.000	0.000	0.000
55	A	54	LYS	1	0.855	0.959	31.101	0.066	0.066	0.000	0.000	0.000
56	A	55	PHE	0	-0.042	-0.018	26.114	0.006	0.006	0.000	0.000	0.000
57	A	56	ILE	0	0.033	0.023	30.752	-0.002	-0.002	0.000	0.000	0.000
58	A	57	TYR	0	-0.018	-0.064	25.586	-0.001	-0.001	0.000	0.000	0.000
59	A	58	GLY	0	0.040	0.031	30.262	0.003	0.003	0.000	0.000	0.000
60	A	59	LYS	1	0.921	0.948	30.989	0.050	0.050	0.000	0.000	0.000
61	A	60	TYR	0	0.006	-0.021	33.316	0.005	0.005	0.000	0.000	0.000
62	A	61	ALA	0	0.031	0.060	33.667	0.002	0.002	0.000	0.000	0.000
63	A	62	SER	0	-0.002	-0.044	35.586	0.003	0.003	0.000	0.000	0.000
64	A	63	GLY	0	0.023	0.017	39.233	-0.001	-0.001	0.000	0.000	0.000
65	A	64	ASN	0	-0.029	-0.043	41.960	-0.002	-0.002	0.000	0.000	0.000
66	A	65	ASN	0	0.039	0.028	39.409	0.002	0.002	0.000	0.000	0.000
67	A	66	ILE	0	-0.105	-0.010	36.252	-0.004	-0.004	0.000	0.000	0.000
68	A	67	ARG	1	0.890	0.956	34.175	0.079	0.079	0.000	0.000	0.000
69	A	68	VAL	0	0.045	0.010	33.456	-0.002	-0.002	0.000	0.000	0.000
70	A	69	PRO	0	0.029	0.019	29.960	0.001	0.001	0.000	0.000	0.000
71	A	70	GLN	0	-0.059	-0.035	32.467	0.009	0.009	0.000	0.000	0.000
72	A	71	GLY	0	-0.016	-0.016	32.970	0.005	0.005	0.000	0.000	0.000
73	A	72	ASP	-1	-0.819	-0.900	29.182	-0.087	-0.087	0.000	0.000	0.000
74	A	73	GLY	0	0.055	0.025	25.966	0.001	0.001	0.000	0.000	0.000
75	A	74	ARG	1	0.905	0.978	26.832	0.083	0.083	0.000	0.000	0.000
76	A	75	LEU	0	0.031	0.013	21.146	0.002	0.002	0.000	0.000	0.000
77	A	76	ALA	0	0.038	0.028	24.605	-0.009	-0.009	0.000	0.000	0.000
78	A	77	SER	0	-0.069	-0.040	26.540	0.008	0.008	0.000	0.000	0.000
79	A	78	LYN	0	0.052	0.014	28.228	-0.006	-0.006	0.000	0.000	0.000
80	A	79	GLU	-1	-0.932	-0.983	30.140	-0.091	-0.091	0.000	0.000	0.000
81	A	80	ALA	0	0.045	0.036	25.964	0.001	0.001	0.000	0.000	0.000
82	A	81	PHE	0	0.032	0.029	22.633	-0.008	-0.008	0.000	0.000	0.000
83	A	82	PRO	0	0.031	-0.002	24.551	-0.013	-0.013	0.000	0.000	0.000
84	A	83	LEU	0	0.000	0.000	25.571	0.000	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.015	0.021	19.810	-0.006	-0.006	0.000	0.000	0.000
86	A	85	ALA	0	0.020	0.011	20.693	-0.018	-0.018	0.000	0.000	0.000
87	A	86	ALA	0	-0.008	-0.011	21.313	-0.006	-0.006	0.000	0.000	0.000
88	A	87	ALA	0	0.000	0.002	20.226	0.004	0.004	0.000	0.000	0.000
89	A	88	LEU	0	0.006	0.004	15.430	-0.007	-0.007	0.000	0.000	0.000
90	A	89	TRP	0	-0.013	0.005	17.526	-0.008	-0.008	0.000	0.000	0.000
91	A	90	GLU	-1	-0.883	-0.933	19.675	-0.098	-0.098	0.000	0.000	0.000
92	A	91	SER	0	-0.127	-0.064	15.482	-0.001	-0.001	0.000	0.000	0.000
93	A	92	GLY	0	-0.035	-0.006	16.097	0.006	0.006	0.000	0.000	0.000
94	A	93	ILE	0	0.038	0.008	10.631	-0.004	-0.004	0.000	0.000	0.000
95	A	94	HIS	1	0.858	0.949	13.033	0.167	0.167	0.000	0.000	0.000
96	A	95	ASN	0	-0.032	-0.013	13.322	0.011	0.011	0.000	0.000	0.000
97	A	96	ASP	-1	-0.833	-0.917	16.073	-0.094	-0.094	0.000	0.000	0.000
98	A	97	GLY	0	0.020	0.011	17.644	0.001	0.001	0.000	0.000	0.000
99	A	98	SER	0	-0.094	-0.061	12.842	-0.019	-0.019	0.000	0.000	0.000
100	A	99	PRO	0	-0.016	-0.013	13.310	0.003	0.003	0.000	0.000	0.000
101	A	100	VAL	0	-0.013	-0.009	8.863	-0.041	-0.041	0.000	0.000	0.000
102	A	101	ASP	-1	-0.848	-0.926	7.012	-1.000	-1.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.036	-0.024	7.585	-0.313	-0.313	0.000	0.000	0.000
104	A	103	VAL	0	0.022	0.012	7.977	0.089	0.089	0.000	0.000	0.000
105	A	104	ILE	0	-0.014	-0.009	10.389	0.075	0.075	0.000	0.000	0.000
106	A	105	GLY	0	0.045	0.024	13.864	0.023	0.023	0.000	0.000	0.000
107	A	106	SER	0	-0.072	-0.080	15.466	0.026	0.026	0.000	0.000	0.000
108	A	107	GLY	0	0.059	-0.002	19.207	0.005	0.005	0.000	0.000	0.000
109	A	108	THR	0	-0.067	-0.032	22.571	0.002	0.002	0.000	0.000	0.000
110	A	109	PRO	0	0.066	0.036	26.203	0.004	0.004	0.000	0.000	0.000
111	A	110	LEU	0	0.060	0.021	29.137	-0.004	-0.004	0.000	0.000	0.000
112	A	111	GLY	0	-0.011	0.006	30.271	0.000	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.015	-0.009	30.906	0.004	0.004	0.000	0.000	0.000
114	A	113	PHE	0	-0.016	0.007	23.066	-0.008	-0.008	0.000	0.000	0.000
115	A	114	ASP	-1	-0.848	-0.941	27.123	-0.102	-0.102	0.000	0.000	0.000
116	A	115	LEU	0	-0.051	-0.029	27.509	-0.007	-0.007	0.000	0.000	0.000
117	A	116	GLU	-1	-0.845	-0.939	27.178	-0.118	-0.118	0.000	0.000	0.000
118	A	117	VAL	0	-0.039	-0.013	22.128	-0.018	-0.018	0.000	0.000	0.000
119	A	118	LYS	1	0.845	0.943	23.365	0.101	0.101	0.000	0.000	0.000
120	A	119	ALA	0	0.069	0.023	24.848	-0.009	-0.009	0.000	0.000	0.000
121	A	120	ALA	0	-0.040	-0.009	22.225	-0.009	-0.009	0.000	0.000	0.000
122	A	121	LYS	1	0.960	0.969	18.351	0.207	0.207	0.000	0.000	0.000
123	A	122	GLU	-1	-0.909	-0.945	21.057	-0.147	-0.147	0.000	0.000	0.000
124	A	123	ALA	0	-0.025	-0.019	23.316	-0.004	-0.004	0.000	0.000	0.000
125	A	124	LEU	0	-0.041	-0.030	18.622	-0.007	-0.007	0.000	0.000	0.000
126	A	125	GLU	-1	-0.874	-0.938	16.013	-0.361	-0.361	0.000	0.000	0.000
127	A	126	ASN	0	-0.062	-0.036	14.894	-0.011	-0.011	0.000	0.000	0.000
128	A	127	LYS	1	0.875	0.966	16.497	0.270	0.270	0.000	0.000	0.000
129	A	128	VAL	0	0.015	0.003	15.812	-0.048	-0.048	0.000	0.000	0.000
130	A	129	LEU	0	-0.044	-0.012	17.440	0.045	0.045	0.000	0.000	0.000
131	A	130	THR	0	0.032	0.009	18.414	-0.030	-0.030	0.000	0.000	0.000
132	A	131	VAL	0	0.000	0.000	20.264	0.020	0.020	0.000	0.000	0.000
133	A	132	THR	0	-0.042	-0.016	22.059	0.001	0.001	0.000	0.000	0.000
134	A	133	GLY	0	0.059	0.010	24.819	0.001	0.001	0.000	0.000	0.000
135	A	134	PRO	0	-0.059	-0.035	25.650	0.006	0.006	0.000	0.000	0.000
136	A	135	GLU	-1	-0.927	-0.963	26.533	-0.059	-0.059	0.000	0.000	0.000
137	A	136	GLY	0	-0.016	0.005	27.929	0.002	0.002	0.000	0.000	0.000
138	A	137	GLU	-1	-0.840	-0.905	20.264	-0.131	-0.131	0.000	0.000	0.000
139	A	138	VAL	0	0.017	-0.001	20.916	-0.007	-0.007	0.000	0.000	0.000
140	A	139	ARG	1	0.774	0.884	17.205	0.152	0.152	0.000	0.000	0.000
141	A	140	GLN	0	-0.004	0.002	16.277	0.021	0.021	0.000	0.000	0.000
142	A	141	PHE	0	0.001	0.002	13.731	-0.030	-0.030	0.000	0.000	0.000
143	A	142	ASN	0	-0.006	0.007	11.713	0.124	0.124	0.000	0.000	0.000
144	A	143	ILE	0	0.003	0.008	11.702	-0.154	-0.154	0.000	0.000	0.000
145	A	144	THR	0	0.013	-0.002	9.397	0.076	0.076	0.000	0.000	0.000
146	A	145	ARG	1	0.945	0.974	10.841	0.493	0.493	0.000	0.000	0.000
147	A	146	LEU	0	-0.014	0.005	13.074	-0.027	-0.027	0.000	0.000	0.000
148	A	147	ILE	0	-0.069	-0.031	13.061	0.039	0.039	0.000	0.000	0.000
149	A	148	MET	0	-0.005	0.009	16.143	0.001	0.001	0.000	0.000	0.000
150	A	149	ARG	1	0.908	0.946	17.393	0.156	0.156	0.000	0.000	0.000
151	A	150	PRO	0	0.049	0.018	21.915	-0.004	-0.004	0.000	0.000	0.000
152	A	151	GLN	0	0.013	0.003	25.167	-0.006	-0.006	0.000	0.000	0.000
153	A	152	GLY	0	0.024	0.009	26.426	0.007	0.007	0.000	0.000	0.000
154	A	153	VAL	0	0.038	0.004	23.027	0.005	0.005	0.000	0.000	0.000
155	A	154	GLY	0	-0.003	0.012	21.761	0.001	0.001	0.000	0.000	0.000
156	A	155	ALA	0	0.007	0.002	22.657	0.005	0.005	0.000	0.000	0.000
157	A	156	ALA	0	0.035	0.014	25.189	0.007	0.007	0.000	0.000	0.000
158	A	157	LEU	0	-0.007	-0.016	19.671	0.006	0.006	0.000	0.000	0.000
159	A	158	TYR	0	-0.035	-0.004	20.430	0.009	0.009	0.000	0.000	0.000
160	A	159	LEU	0	-0.016	-0.020	22.052	0.011	0.011	0.000	0.000	0.000
161	A	160	LEU	0	-0.014	0.003	22.613	0.007	0.007	0.000	0.000	0.000
162	A	161	ASN	0	-0.061	-0.035	18.535	0.021	0.021	0.000	0.000	0.000
163	A	162	GLN	0	-0.078	-0.033	21.111	0.010	0.010	0.000	0.000	0.000
164	A	163	GLY	0	-0.014	0.000	23.570	0.005	0.005	0.000	0.000	0.000
165	A	164	ILE	0	-0.094	-0.041	26.233	0.000	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.029	-0.014	27.206	-0.001	-0.001	0.000	0.000	0.000
167	A	166	GLU	-1	-0.928	-0.964	27.686	0.013	0.013	0.000	0.000	0.000
168	A	167	GLN	0	-0.034	-0.027	24.823	0.000	0.000	0.000	0.000	0.000
169	A	168	GLN	0	-0.028	-0.008	29.134	0.006	0.006	0.000	0.000	0.000
170	A	169	PRO	0	-0.035	-0.026	32.782	-0.003	-0.003	0.000	0.000	0.000
171	A	170	GLY	0	0.050	0.024	35.600	0.001	0.001	0.000	0.000	0.000
172	A	171	TYR	0	-0.022	-0.012	34.335	-0.002	-0.002	0.000	0.000	0.000
173	A	172	GLY	0	0.035	0.025	32.472	0.003	0.003	0.000	0.000	0.000
174	A	173	VAL	0	-0.001	-0.002	33.474	-0.003	-0.003	0.000	0.000	0.000
175	A	174	VAL	0	-0.031	-0.021	29.169	0.002	0.002	0.000	0.000	0.000
176	A	175	ILE	0	-0.007	0.005	32.475	-0.002	-0.002	0.000	0.000	0.000
177	A	176	ASP	-1	-0.906	-0.959	30.170	-0.064	-0.064	0.000	0.000	0.000
178	A	177	VAL	0	0.022	0.024	33.321	-0.001	-0.001	0.000	0.000	0.000
179	A	178	GLY	0	0.068	0.032	34.625	-0.001	-0.001	0.000	0.000	0.000
180	A	179	SER	0	-0.041	-0.039	35.300	0.004	0.004	0.000	0.000	0.000
181	A	180	ARG	1	0.960	0.952	37.300	0.056	0.056	0.000	0.000	0.000
182	A	181	THR	0	0.017	0.042	34.848	0.000	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.004	-0.014	36.525	0.000	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.994	-0.988	31.650	-0.065	-0.065	0.000	0.000	0.000
185	A	184	VAL	0	0.035	0.015	34.029	0.001	0.001	0.000	0.000	0.000
186	A	185	LEU	0	0.019	0.002	28.713	-0.001	-0.001	0.000	0.000	0.000
187	A	186	THR	0	-0.013	-0.021	32.709	0.004	0.004	0.000	0.000	0.000
188	A	187	ILE	0	-0.056	-0.016	26.621	-0.003	-0.003	0.000	0.000	0.000
189	A	188	ASN	0	0.051	0.010	30.991	0.008	0.008	0.000	0.000	0.000
190	A	189	LEU	0	0.017	0.003	29.780	-0.003	-0.003	0.000	0.000	0.000
191	A	190	MET	0	-0.050	-0.012	29.596	0.005	0.005	0.000	0.000	0.000
192	A	191	ASP	-1	-0.869	-0.954	27.208	-0.030	-0.030	0.000	0.000	0.000
193	A	192	MET	0	-0.066	-0.022	24.396	-0.004	-0.004	0.000	0.000	0.000
194	A	193	GLU	-1	-0.947	-0.960	25.967	-0.058	-0.058	0.000	0.000	0.000
195	A	194	PRO	0	-0.025	-0.028	27.330	0.005	0.005	0.000	0.000	0.000
196	A	195	VAL	0	0.034	0.029	30.456	0.001	0.001	0.000	0.000	0.000
197	A	196	VAL	0	0.007	-0.001	32.787	-0.001	-0.001	0.000	0.000	0.000
198	A	197	GLU	-1	-0.939	-0.971	34.989	-0.039	-0.039	0.000	0.000	0.000
199	A	198	LEU	0	-0.033	-0.010	37.294	0.002	0.002	0.000	0.000	0.000
200	A	199	SER	0	-0.029	0.003	33.924	0.000	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.025	-0.014	35.975	0.000	0.000	0.000	0.000	0.000
202	A	201	SER	0	0.013	0.017	35.770	-0.001	-0.001	0.000	0.000	0.000
203	A	202	LEU	0	-0.001	0.005	37.426	0.002	0.002	0.000	0.000	0.000
204	A	203	GLN	0	-0.049	-0.028	39.554	-0.001	-0.001	0.000	0.000	0.000
205	A	204	ILE	0	0.026	0.002	40.957	0.002	0.002	0.000	0.000	0.000
206	A	205	GLY	0	0.042	0.049	39.693	-0.002	-0.002	0.000	0.000	0.000
207	A	206	VAL	0	0.037	0.023	38.292	0.003	0.003	0.000	0.000	0.000
208	A	207	GLY	0	-0.018	-0.018	40.652	0.002	0.002	0.000	0.000	0.000
209	A	208	ASP	-1	-0.863	-0.935	42.244	-0.037	-0.037	0.000	0.000	0.000
210	A	209	ALA	0	0.027	0.018	44.520	0.002	0.002	0.000	0.000	0.000
211	A	210	ILE	0	-0.012	-0.005	41.079	0.002	0.002	0.000	0.000	0.000
212	A	211	SER	0	-0.027	-0.019	45.440	0.001	0.001	0.000	0.000	0.000
213	A	212	ALA	0	-0.047	-0.022	47.661	0.001	0.001	0.000	0.000	0.000
214	A	213	LEU	0	0.013	0.012	47.967	0.002	0.002	0.000	0.000	0.000
215	A	214	SER	0	-0.016	-0.008	48.580	0.002	0.002	0.000	0.000	0.000
216	A	215	ARG	1	0.955	0.970	49.481	0.030	0.030	0.000	0.000	0.000
217	A	216	LYS	1	0.907	0.967	53.320	0.020	0.020	0.000	0.000	0.000
218	A	217	ILE	0	0.036	0.018	51.276	0.001	0.001	0.000	0.000	0.000
219	A	218	ALA	0	-0.013	-0.017	54.408	0.001	0.001	0.000	0.000	0.000
220	A	219	LYS	1	0.901	0.952	56.128	0.021	0.021	0.000	0.000	0.000
221	A	220	GLU	-1	-0.928	-0.960	58.599	-0.018	-0.018	0.000	0.000	0.000
222	A	221	THR	0	-0.071	-0.026	56.517	0.001	0.001	0.000	0.000	0.000
223	A	222	GLY	0	-0.004	0.012	59.257	0.000	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.041	-0.039	55.851	0.000	0.000	0.000	0.000	0.000
225	A	224	VAL	0	0.016	0.000	50.533	0.000	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.017	0.019	48.380	0.000	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.012	-0.001	45.702	-0.001	-0.001	0.000	0.000	0.000
228	A	227	PHE	0	0.021	0.005	39.273	0.001	0.001	0.000	0.000	0.000
229	A	228	ASP	-1	-0.870	-0.946	39.639	-0.044	-0.044	0.000	0.000	0.000
230	A	229	LEU	0	-0.029	-0.010	42.150	0.001	0.001	0.000	0.000	0.000
231	A	230	ALA	0	-0.007	-0.006	45.314	0.002	0.002	0.000	0.000	0.000
232	A	231	GLN	0	0.018	0.005	37.871	0.000	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.862	-0.932	42.394	-0.025	-0.025	0.000	0.000	0.000
234	A	233	ALA	0	-0.021	-0.009	43.706	0.002	0.002	0.000	0.000	0.000
235	A	234	LEU	0	-0.003	0.002	42.645	0.001	0.001	0.000	0.000	0.000
236	A	235	SER	0	-0.010	0.035	43.350	0.002	0.002	0.000	0.000	0.000
237	A	236	HIS	1	0.870	0.928	43.085	0.024	0.024	0.000	0.000	0.000
238	A	237	PRO	0	0.033	0.019	48.023	-0.001	-0.001	0.000	0.000	0.000
239	A	238	VAL	0	0.026	0.027	47.315	0.000	0.000	0.000	0.000	0.000
240	A	239	MET	0	-0.033	-0.011	50.366	0.001	0.001	0.000	0.000	0.000
241	A	240	PHE	0	0.050	0.014	50.907	-0.001	-0.001	0.000	0.000	0.000
242	A	241	ARG	1	0.851	0.929	53.179	0.020	0.020	0.000	0.000	0.000
243	A	242	GLN	0	0.009	0.003	55.899	0.000	0.000	0.000	0.000	0.000
244	A	243	LYS	1	1.008	1.011	56.666	0.017	0.017	0.000	0.000	0.000
245	A	244	GLN	0	0.037	0.008	54.624	-0.001	-0.001	0.000	0.000	0.000
246	A	245	VAL	0	-0.069	-0.027	51.933	0.000	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.027	0.000	51.247	-0.001	-0.001	0.000	0.000	0.000
248	A	247	GLY	0	0.030	0.018	49.647	0.001	0.001	0.000	0.000	0.000
249	A	248	PRO	0	0.055	0.024	49.187	0.000	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.910	-0.951	50.600	-0.016	-0.016	0.000	0.000	0.000
251	A	250	VAL	0	-0.070	-0.029	52.911	0.000	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.079	-0.079	47.965	0.000	0.000	0.000	0.000	0.000
253	A	252	GLY	0	0.064	0.038	49.456	-0.001	-0.001	0.000	0.000	0.000
254	A	253	PRO	0	0.041	0.001	50.266	-0.001	-0.001	0.000	0.000	0.000
255	A	254	ILE	0	-0.068	-0.020	48.335	-0.001	-0.001	0.000	0.000	0.000
256	A	255	LEU	0	0.025	-0.001	44.252	-0.001	-0.001	0.000	0.000	0.000
257	A	256	GLU	-1	-0.957	-0.963	46.541	-0.018	-0.018	0.000	0.000	0.000
258	A	257	ASP	-1	-0.929	-0.970	48.868	-0.024	-0.024	0.000	0.000	0.000
259	A	258	LEU	0	-0.026	-0.011	42.354	-0.001	-0.001	0.000	0.000	0.000
260	A	259	ALA	0	0.024	0.009	44.103	-0.001	-0.001	0.000	0.000	0.000
261	A	260	ASN	0	0.044	0.033	45.166	0.000	0.000	0.000	0.000	0.000
262	A	261	ARG	1	0.983	0.991	46.841	0.029	0.029	0.000	0.000	0.000
263	A	262	ILE	0	-0.003	0.002	40.461	-0.001	-0.001	0.000	0.000	0.000
264	A	263	ILE	0	0.019	0.006	43.457	-0.001	-0.001	0.000	0.000	0.000
265	A	264	GLU	-1	-0.981	-0.987	44.930	-0.021	-0.021	0.000	0.000	0.000
266	A	265	ASN	0	-0.055	-0.036	44.013	-0.001	-0.001	0.000	0.000	0.000
267	A	266	ILE	0	0.021	0.014	39.823	-0.001	-0.001	0.000	0.000	0.000
268	A	267	ARG	1	0.902	0.949	43.000	0.019	0.019	0.000	0.000	0.000
269	A	268	LEU	0	-0.035	-0.010	45.924	0.001	0.001	0.000	0.000	0.000
270	A	269	ASN	0	-0.050	-0.029	42.040	0.000	0.000	0.000	0.000	0.000
271	A	270	LEU	0	0.015	0.012	39.390	0.000	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.896	0.950	43.274	0.027	0.027	0.000	0.000	0.000
273	A	272	GLY	0	0.039	0.010	46.232	0.000	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.847	-0.919	41.515	-0.019	-0.019	0.000	0.000	0.000
275	A	274	VAL	0	-0.022	-0.002	41.907	0.000	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.929	-0.960	42.631	-0.013	-0.013	0.000	0.000	0.000
277	A	276	ARG	1	0.801	0.894	39.515	0.019	0.019	0.000	0.000	0.000
278	A	277	VAL	0	-0.056	-0.011	37.432	0.000	0.000	0.000	0.000	0.000
279	A	278	THR	0	0.032	0.010	35.083	0.001	0.001	0.000	0.000	0.000
280	A	279	SER	0	-0.060	-0.025	33.546	0.002	0.002	0.000	0.000	0.000
281	A	280	LEU	0	0.004	0.014	35.536	-0.003	-0.003	0.000	0.000	0.000
282	A	281	ILE	0	-0.002	-0.009	30.013	0.002	0.002	0.000	0.000	0.000
283	A	282	PRO	0	0.017	0.010	33.065	-0.004	-0.004	0.000	0.000	0.000
284	A	283	VAL	0	0.007	0.013	29.021	0.000	0.000	0.000	0.000	0.000
285	A	284	GLY	0	0.102	0.066	30.706	0.000	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.032	-0.030	32.106	0.004	0.004	0.000	0.000	0.000
287	A	286	GLY	0	0.017	-0.027	34.128	0.004	0.004	0.000	0.000	0.000
288	A	287	SER	0	-0.003	-0.021	34.725	0.004	0.004	0.000	0.000	0.000
289	A	288	ASN	0	-0.041	-0.024	35.530	0.005	0.005	0.000	0.000	0.000
290	A	289	LEU	0	-0.072	-0.027	37.315	0.002	0.002	0.000	0.000	0.000
291	A	290	ILE	0	-0.004	-0.002	40.361	0.002	0.002	0.000	0.000	0.000
292	A	291	GLY	0	0.031	0.019	38.362	0.001	0.001	0.000	0.000	0.000
293	A	292	ASP	-1	-0.903	-0.951	39.252	-0.017	-0.017	0.000	0.000	0.000
294	A	293	ARG	1	0.815	0.895	41.452	0.020	0.020	0.000	0.000	0.000
295	A	294	PHE	0	0.015	-0.002	38.205	0.000	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.863	-0.927	41.625	-0.012	-0.012	0.000	0.000	0.000
297	A	296	GLU	-1	-0.907	-0.957	42.454	-0.016	-0.016	0.000	0.000	0.000
298	A	297	ILE	0	-0.080	-0.040	41.268	0.000	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.026	0.018	41.353	0.000	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.009	-0.008	42.484	0.000	0.000	0.000	0.000	0.000
301	A	300	GLY	0	0.009	0.009	42.765	0.001	0.001	0.000	0.000	0.000
302	A	301	THR	0	-0.022	-0.011	38.485	0.000	0.000	0.000	0.000	0.000
303	A	302	LEU	0	-0.034	0.009	36.975	-0.001	-0.001	0.000	0.000	0.000
304	A	303	VAL	0	0.042	0.020	31.328	0.003	0.003	0.000	0.000	0.000
305	A	304	LYS	1	0.830	0.911	34.173	0.008	0.008	0.000	0.000	0.000
306	A	305	ILE	0	0.044	0.024	29.278	0.001	0.001	0.000	0.000	0.000
307	A	306	LYS	1	0.947	0.978	27.656	0.005	0.005	0.000	0.000	0.000
308	A	307	PRO	0	0.088	0.025	30.632	-0.005	-0.005	0.000	0.000	0.000
309	A	308	GLU	-1	-0.909	-0.961	27.933	-0.024	-0.024	0.000	0.000	0.000
310	A	309	ASP	-1	-0.825	-0.924	25.737	-0.039	-0.039	0.000	0.000	0.000
311	A	310	LEU	0	-0.049	-0.002	27.109	-0.008	-0.008	0.000	0.000	0.000
312	A	311	GLN	0	-0.025	-0.030	28.315	-0.007	-0.007	0.000	0.000	0.000
313	A	312	PHE	0	-0.011	-0.014	22.671	-0.008	-0.008	0.000	0.000	0.000
314	A	313	ALA	0	0.053	0.046	22.915	-0.008	-0.008	0.000	0.000	0.000
315	A	314	ASN	0	0.086	0.036	22.922	-0.003	-0.003	0.000	0.000	0.000
316	A	315	ALA	0	0.025	0.013	20.195	-0.010	-0.010	0.000	0.000	0.000
317	A	316	LEU	0	-0.028	-0.006	18.499	-0.022	-0.022	0.000	0.000	0.000
318	A	317	GLY	0	0.085	0.052	17.831	-0.005	-0.005	0.000	0.000	0.000
319	A	318	TYR	0	-0.063	-0.030	18.114	-0.004	-0.004	0.000	0.000	0.000
320	A	319	ARG	1	0.871	0.933	12.839	0.090	0.090	0.000	0.000	0.000
321	A	320	ASP	-1	-0.781	-0.885	13.375	-0.098	-0.098	0.000	0.000	0.000
322	A	321	ALA	0	-0.064	-0.028	14.108	0.003	0.003	0.000	0.000	0.000
323	A	322	ALA	0	-0.010	-0.011	11.827	-0.003	-0.003	0.000	0.000	0.000
324	A	323	GLU	-1	-0.876	-0.958	9.155	-0.205	-0.205	0.000	0.000	0.000
325	A	324	ARG	1	0.917	0.964	9.721	0.067	0.067	0.000	0.000	0.000
326	A	325	SER	0	-0.122	-0.059	11.564	0.037	0.037	0.000	0.000	0.000
327	A	326	MET	-1	-0.989	-0.967	6.158	-0.338	-0.338	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )