FMO DATABASE

FMODB ID: Z2M8N

Calculation Name: 1X9Y-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X9Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1S6

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	350
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5808098.849041
FMO2-HF: Nuclear repulsion	5669875.497227
FMO2-HF: Total energy	-138223.351815
FMO2-MP2: Total energy	-138629.724419

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:40:ACE )

Summations of interaction energy for fragment #1(A:40: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.
-0.616	0.649	-0.003	-0.475	-0.787	-0.001

Interaction energy analysis for fragmet #1(A:40:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.004

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	42	GLN	0	-0.027	-0.005	3.780	1.035	2.300	-0.003	-0.475	-0.787	-0.001
4	A	43	LEU	0	-0.002	0.027	5.493	-0.136	-0.136	0.000	0.000	0.000	0.000
5	A	44	GLU	-1	-0.898	-0.936	6.805	-0.767	-0.767	0.000	0.000	0.000	0.000
6	A	45	ILE	0	-0.044	-0.031	9.679	0.021	0.021	0.000	0.000	0.000	0.000
7	A	46	ASN	0	-0.007	-0.027	13.282	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	47	VAL	0	-0.020	-0.017	15.546	0.028	0.028	0.000	0.000	0.000	0.000
9	A	48	LYS	1	0.851	0.954	17.852	0.052	0.052	0.000	0.000	0.000	0.000
10	A	49	SER	0	-0.017	-0.030	18.774	0.003	0.003	0.000	0.000	0.000	0.000
11	A	50	ASP	-1	-0.829	-0.908	14.910	0.026	0.026	0.000	0.000	0.000	0.000
12	A	51	LYS	1	0.887	0.940	16.844	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	52	VAL	0	-0.002	0.008	18.790	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	53	PRO	0	0.020	0.024	21.498	0.007	0.007	0.000	0.000	0.000	0.000
15	A	54	GLN	0	0.008	-0.003	23.476	0.006	0.006	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.923	0.961	24.939	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	56	VAL	0	-0.019	0.002	22.810	0.003	0.003	0.000	0.000	0.000	0.000
18	A	57	LYS	1	0.943	0.982	18.037	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	58	ASP	-1	-0.858	-0.934	22.201	0.097	0.097	0.000	0.000	0.000	0.000
20	A	59	LEU	0	-0.020	-0.007	24.778	0.003	0.003	0.000	0.000	0.000	0.000
21	A	60	ALA	0	0.017	0.009	21.409	0.002	0.002	0.000	0.000	0.000	0.000
22	A	61	GLN	0	-0.012	-0.015	17.921	0.002	0.002	0.000	0.000	0.000	0.000
23	A	62	GLN	0	-0.007	-0.005	22.370	0.008	0.008	0.000	0.000	0.000	0.000
24	A	63	GLN	0	-0.007	0.008	25.454	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	64	PHE	0	-0.007	0.001	19.639	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	65	ALA	0	0.018	0.019	23.487	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.014	0.002	24.369	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	67	TYR	0	0.014	-0.021	26.115	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	68	ALA	0	0.032	0.019	23.274	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	69	LYS	1	0.889	0.967	25.298	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	70	ALA	0	-0.025	-0.032	27.855	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	71	LEU	0	0.058	0.023	26.408	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	72	ASP	-1	-0.721	-0.803	25.440	0.066	0.066	0.000	0.000	0.000	0.000
34	A	73	LYS	1	0.780	0.906	28.505	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	74	GLN	0	-0.017	-0.018	31.992	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	75	SER	0	-0.043	-0.023	28.977	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	76	ASN	0	-0.086	-0.024	31.045	0.000	0.000	0.000	0.000	0.000	0.000
38	A	77	ALA	0	0.031	0.025	27.013	0.000	0.000	0.000	0.000	0.000	0.000
39	A	78	LYS	1	0.925	0.953	27.439	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	79	THR	0	-0.014	-0.012	25.672	0.001	0.001	0.000	0.000	0.000	0.000
41	A	80	GLY	0	0.017	0.015	22.766	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	81	LYS	1	0.906	0.949	19.259	-0.184	-0.184	0.000	0.000	0.000	0.000
43	A	82	TYR	0	-0.016	-0.060	18.896	0.008	0.008	0.000	0.000	0.000	0.000
44	A	83	GLU	-1	-0.947	-0.976	14.086	0.366	0.366	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.031	-0.024	16.345	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.035	0.027	12.603	0.038	0.038	0.000	0.000	0.000	0.000
47	A	86	GLU	-1	-0.895	-0.961	10.585	0.130	0.130	0.000	0.000	0.000	0.000
48	A	87	ALA	0	-0.031	-0.028	13.323	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	88	PHE	0	0.006	0.009	15.270	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	89	LYS	1	0.864	0.920	16.914	0.012	0.012	0.000	0.000	0.000	0.000
51	A	90	ILE	0	-0.002	0.001	19.743	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	91	TYR	0	-0.007	0.004	19.959	0.001	0.001	0.000	0.000	0.000	0.000
53	A	92	LYS	1	0.876	0.944	24.742	0.025	0.025	0.000	0.000	0.000	0.000
54	A	93	PHE	0	0.027	0.001	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	94	ASN	0	-0.038	-0.033	28.434	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	95	GLY	0	-0.001	-0.016	26.685	0.001	0.001	0.000	0.000	0.000	0.000
57	A	96	GLU	-1	-0.814	-0.883	27.129	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	97	GLU	-1	-0.889	-0.955	22.843	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	98	ASP	-1	-0.817	-0.875	24.981	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	99	ASN	0	-0.023	-0.019	25.913	0.003	0.003	0.000	0.000	0.000	0.000
61	A	100	SER	0	-0.025	0.008	25.906	0.007	0.007	0.000	0.000	0.000	0.000
62	A	101	TYR	0	-0.027	-0.016	21.195	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	102	TYR	0	-0.020	-0.018	19.704	0.006	0.006	0.000	0.000	0.000	0.000
64	A	103	TYR	0	0.050	0.014	17.307	0.001	0.001	0.000	0.000	0.000	0.000
65	A	104	PRO	0	0.004	0.024	13.892	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	105	VAL	0	0.006	0.012	16.654	0.026	0.026	0.000	0.000	0.000	0.000
67	A	106	ILE	0	-0.002	-0.007	12.203	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	107	LYS	1	0.855	0.926	16.512	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	108	ASP	-1	-0.882	-0.946	17.575	0.136	0.136	0.000	0.000	0.000	0.000
70	A	109	GLY	0	0.033	0.016	13.442	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	110	LYS	1	0.862	0.923	13.351	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	111	ILE	0	0.034	0.038	12.431	0.010	0.010	0.000	0.000	0.000	0.000
73	A	112	VAL	0	-0.051	-0.027	16.443	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	113	TYR	0	-0.040	-0.049	19.856	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	114	THR	0	-0.032	-0.033	19.587	0.009	0.009	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.035	-0.021	20.807	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	116	THR	0	-0.032	-0.023	22.101	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	117	LEU	0	-0.029	-0.005	23.834	0.003	0.003	0.000	0.000	0.000	0.000
79	A	118	SER	0	0.042	-0.017	26.182	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	119	PRO	0	0.032	0.015	29.096	0.004	0.004	0.000	0.000	0.000	0.000
81	A	120	LYS	1	0.797	0.910	32.396	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	121	ASN	0	0.050	0.011	34.691	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	122	LYS	1	1.001	1.000	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.931	-0.960	39.444	0.010	0.010	0.000	0.000	0.000	0.000
85	A	124	ASP	-1	-0.759	-0.904	34.975	0.017	0.017	0.000	0.000	0.000	0.000
86	A	125	LEU	0	-0.047	-0.018	34.482	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	ASN	0	-0.008	0.006	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	127	LYS	1	0.839	0.953	35.853	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	128	SER	0	0.026	0.007	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	129	LYS	1	0.963	0.969	25.297	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	130	GLU	-1	-0.880	-0.936	27.675	0.033	0.033	0.000	0.000	0.000	0.000
92	A	131	ASP	-1	-0.873	-0.934	30.712	0.021	0.021	0.000	0.000	0.000	0.000
93	A	132	MET	0	-0.082	-0.019	31.512	0.001	0.001	0.000	0.000	0.000	0.000
94	A	133	ASN	0	-0.097	-0.043	32.498	0.006	0.006	0.000	0.000	0.000	0.000
95	A	134	TYR	0	-0.015	-0.034	27.853	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	135	SER	0	-0.043	-0.005	31.013	0.003	0.003	0.000	0.000	0.000	0.000
97	A	136	VAL	0	0.008	-0.014	26.363	0.001	0.001	0.000	0.000	0.000	0.000
98	A	137	LYS	1	0.999	0.996	27.353	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	138	ILE	0	-0.051	0.000	23.955	0.004	0.004	0.000	0.000	0.000	0.000
100	A	139	SER	0	0.037	0.011	25.173	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	140	ASN	0	0.008	0.002	23.810	0.003	0.003	0.000	0.000	0.000	0.000
102	A	141	PHE	0	-0.004	0.001	22.589	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	142	ILE	0	0.032	0.035	19.480	0.002	0.002	0.000	0.000	0.000	0.000
104	A	143	ALA	0	0.030	0.033	18.963	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	144	LYS	1	0.925	0.952	18.357	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	145	ASP	-1	-0.860	-0.937	19.032	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	146	LEU	0	0.005	-0.004	14.650	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	147	ASP	-1	-0.838	-0.937	14.276	0.021	0.021	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.060	-0.034	14.584	0.004	0.004	0.000	0.000	0.000	0.000
110	A	149	ILE	0	-0.050	-0.019	13.757	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	150	LYS	1	0.928	0.978	10.559	-0.177	-0.177	0.000	0.000	0.000	0.000
112	A	151	ASP	-1	-0.872	-0.950	8.180	0.023	0.023	0.000	0.000	0.000	0.000
113	A	152	LYS	1	0.834	0.934	8.520	0.108	0.108	0.000	0.000	0.000	0.000
114	A	153	ASN	0	0.005	-0.003	7.285	-0.399	-0.399	0.000	0.000	0.000	0.000
115	A	154	SER	0	-0.043	-0.017	9.063	0.047	0.047	0.000	0.000	0.000	0.000
116	A	155	ASN	0	0.036	0.022	10.282	0.005	0.005	0.000	0.000	0.000	0.000
117	A	156	ILE	0	0.015	0.014	12.654	0.036	0.036	0.000	0.000	0.000	0.000
118	A	157	THR	0	0.040	0.032	15.690	0.004	0.004	0.000	0.000	0.000	0.000
119	A	158	VAL	0	0.000	0.013	17.789	0.005	0.005	0.000	0.000	0.000	0.000
120	A	159	LEU	0	-0.004	-0.006	20.345	0.007	0.007	0.000	0.000	0.000	0.000
121	A	160	THR	0	-0.018	-0.007	24.025	0.007	0.007	0.000	0.000	0.000	0.000
122	A	161	ASP	-1	-0.759	-0.872	27.397	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	162	GLU	-1	-0.900	-0.962	31.090	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.900	0.952	33.112	0.036	0.036	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.031	0.031	30.043	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	PHE	0	0.024	0.001	24.499	0.000	0.000	0.000	0.000	0.000	0.000
127	A	166	TYR	0	-0.015	-0.047	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	167	PHE	0	0.010	0.017	17.973	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	168	GLU	-1	-0.953	-0.988	20.062	-0.161	-0.161	0.000	0.000	0.000	0.000
130	A	169	GLU	-1	-0.752	-0.892	16.211	-0.256	-0.256	0.000	0.000	0.000	0.000
131	A	170	ASP	-1	-0.913	-0.949	17.278	-0.269	-0.269	0.000	0.000	0.000	0.000
132	A	171	GLY	0	-0.027	-0.010	19.487	0.018	0.018	0.000	0.000	0.000	0.000
133	A	172	LYS	1	0.901	0.950	22.071	0.153	0.153	0.000	0.000	0.000	0.000
134	A	173	VAL	0	0.025	0.019	22.534	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	174	ARG	1	0.868	0.936	18.366	0.144	0.144	0.000	0.000	0.000	0.000
136	A	175	LEU	0	0.012	-0.005	24.454	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	176	VAL	0	-0.053	-0.013	21.472	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	177	LYS	1	0.908	0.950	24.822	0.021	0.021	0.000	0.000	0.000	0.000
139	A	178	ALA	0	0.013	0.020	27.480	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	179	THR	0	-0.013	-0.013	30.577	0.003	0.003	0.000	0.000	0.000	0.000
141	A	180	PRO	0	-0.016	0.023	33.248	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	LEU	0	0.016	0.003	36.676	0.003	0.003	0.000	0.000	0.000	0.000
143	A	182	ALA	0	0.059	0.004	39.409	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	183	ASN	0	-0.030	-0.019	39.380	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	ASN	0	0.013	0.012	36.825	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	185	ILE	0	-0.025	0.006	39.849	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	186	LYS	1	0.971	0.999	41.220	0.016	0.016	0.000	0.000	0.000	0.000
148	A	187	GLU	-1	-0.950	-0.963	40.260	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	188	LYS	1	0.878	0.925	40.517	0.026	0.026	0.000	0.000	0.000	0.000
150	A	189	GLU	-1	-0.896	-0.952	34.051	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	190	SER	0	0.009	0.012	33.634	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	191	ALA	0	0.011	0.002	33.896	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	192	LYS	1	0.813	0.923	29.104	0.052	0.052	0.000	0.000	0.000	0.000
154	A	193	THR	0	0.004	-0.008	28.593	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	194	VAL	0	-0.003	0.006	23.650	0.006	0.006	0.000	0.000	0.000	0.000
156	A	195	SER	0	0.025	0.019	26.860	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.022	-0.008	27.081	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	197	GLN	0	0.056	0.026	27.247	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	198	LEU	0	0.034	0.037	23.170	0.000	0.000	0.000	0.000	0.000	0.000
160	A	199	LYS	1	0.923	0.951	22.689	0.113	0.113	0.000	0.000	0.000	0.000
161	A	200	GLN	0	-0.027	0.008	22.603	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-1.009	-1.010	23.607	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	202	LEU	0	0.033	-0.004	18.998	0.007	0.007	0.000	0.000	0.000	0.000
164	A	203	LYS	1	0.865	0.943	19.046	0.068	0.068	0.000	0.000	0.000	0.000
165	A	204	THR	0	-0.028	-0.008	13.762	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	205	THR	0	-0.053	-0.040	10.074	0.027	0.027	0.000	0.000	0.000	0.000
167	A	206	VAL	0	0.026	0.030	11.021	0.038	0.038	0.000	0.000	0.000	0.000
168	A	207	THR	0	0.004	-0.012	6.305	0.014	0.014	0.000	0.000	0.000	0.000
169	A	208	PRO	0	0.004	-0.010	8.929	0.109	0.109	0.000	0.000	0.000	0.000
170	A	209	THR	0	0.034	0.000	6.290	0.000	0.000	0.000	0.000	0.000	0.000
171	A	210	LYS	1	0.888	0.979	7.041	-0.297	-0.297	0.000	0.000	0.000	0.000
172	A	211	VAL	0	0.015	0.018	8.470	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	212	NME	0	-0.040	-0.020	10.364	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	222	ACE	0	0.038	0.010	32.248	0.000	0.000	0.000	0.000	0.000	0.000
175	A	223	GLN	0	-0.053	-0.039	33.161	0.000	0.000	0.000	0.000	0.000	0.000
176	A	224	TYR	0	-0.063	-0.037	36.728	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	225	GLU	-1	-0.891	-0.969	36.304	0.032	0.032	0.000	0.000	0.000	0.000
178	A	226	ASN	0	-0.036	0.005	38.565	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	227	THR	0	0.022	0.015	37.893	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	228	LEU	0	0.007	0.006	41.304	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.954	0.976	42.364	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	230	ASN	0	0.010	0.011	42.997	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	PHE	0	-0.012	-0.005	37.770	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	232	LYS	1	0.945	0.964	38.466	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	233	ILE	0	-0.002	0.021	33.779	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	234	ARG	1	0.925	0.954	37.365	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	235	GLU	-1	-0.827	-0.899	38.258	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	236	GLN	0	-0.037	-0.043	30.676	0.001	0.001	0.000	0.000	0.000	0.000
189	A	237	GLN	0	-0.041	-0.029	36.314	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	PHE	0	-0.028	-0.044	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	239	ASP	-1	-0.901	-0.952	35.570	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	240	ASN	0	0.067	0.042	38.326	0.002	0.002	0.000	0.000	0.000	0.000
193	A	241	SER	0	-0.040	-0.006	39.988	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	TRP	0	0.019	-0.015	42.195	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	CYS	0	0.001	0.034	40.073	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	ALA	0	0.034	0.008	41.556	0.002	0.002	0.000	0.000	0.000	0.000
197	A	245	GLY	0	0.055	0.027	44.779	0.001	0.001	0.000	0.000	0.000	0.000
198	A	246	PHE	0	0.036	-0.003	39.920	0.001	0.001	0.000	0.000	0.000	0.000
199	A	247	SER	0	-0.039	-0.021	41.609	0.002	0.002	0.000	0.000	0.000	0.000
200	A	248	MET	0	0.012	-0.006	42.763	0.002	0.002	0.000	0.000	0.000	0.000
201	A	249	ALA	0	0.025	0.041	44.437	0.001	0.001	0.000	0.000	0.000	0.000
202	A	250	ALA	0	-0.009	-0.001	41.471	0.001	0.001	0.000	0.000	0.000	0.000
203	A	251	LEU	0	-0.017	-0.009	43.431	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	LEU	0	-0.026	-0.010	45.494	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	ASN	0	0.002	-0.011	44.958	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	ALA	0	-0.022	0.007	44.192	0.001	0.001	0.000	0.000	0.000	0.000
207	A	255	THR	0	-0.068	-0.041	46.159	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	LYS	1	0.839	0.923	49.384	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	257	ASN	0	-0.075	-0.028	48.348	0.000	0.000	0.000	0.000	0.000	0.000
210	A	258	THR	0	0.018	0.016	48.638	0.000	0.000	0.000	0.000	0.000	0.000
211	A	259	ASP	-1	-0.983	-1.007	45.747	0.003	0.003	0.000	0.000	0.000	0.000
212	A	260	THR	0	0.037	0.012	47.172	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	261	TYR	0	-0.113	-0.073	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	262	ASN	0	0.003	-0.020	45.173	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	263	ALA	0	0.033	-0.002	43.464	0.000	0.000	0.000	0.000	0.000	0.000
216	A	264	HIS	1	0.839	0.911	45.468	0.009	0.009	0.000	0.000	0.000	0.000
217	A	265	ASP	-1	-0.799	-0.896	47.248	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	266	ILE	0	-0.048	-0.008	47.700	0.000	0.000	0.000	0.000	0.000	0.000
219	A	267	MET	0	-0.009	-0.013	47.135	0.000	0.000	0.000	0.000	0.000	0.000
220	A	268	ARG	1	0.734	0.853	50.302	0.009	0.009	0.000	0.000	0.000	0.000
221	A	269	THR	0	-0.025	-0.017	52.820	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	LEU	0	-0.060	-0.023	51.253	0.000	0.000	0.000	0.000	0.000	0.000
223	A	271	TYR	0	-0.050	-0.030	51.178	0.000	0.000	0.000	0.000	0.000	0.000
224	A	272	PRO	0	0.019	0.005	55.171	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	273	GLU	-1	-0.941	-0.971	57.492	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	274	VAL	0	-0.023	0.012	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	275	SER	0	0.058	0.027	53.145	0.000	0.000	0.000	0.000	0.000	0.000
228	A	276	GLU	-1	-0.790	-0.900	49.441	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	277	GLN	0	-0.039	-0.012	47.648	0.000	0.000	0.000	0.000	0.000	0.000
230	A	278	ASP	-1	-0.888	-0.947	47.916	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	279	LEU	0	-0.020	0.000	48.542	0.000	0.000	0.000	0.000	0.000	0.000
232	A	280	PRO	0	0.000	0.002	43.544	0.001	0.001	0.000	0.000	0.000	0.000
233	A	281	ASN	0	0.029	-0.009	44.382	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	282	CYS	0	-0.042	0.011	46.335	0.001	0.001	0.000	0.000	0.000	0.000
235	A	283	ALA	0	0.046	0.029	46.951	0.000	0.000	0.000	0.000	0.000	0.000
236	A	284	THR	0	0.000	0.011	47.450	0.000	0.000	0.000	0.000	0.000	0.000
237	A	285	PHE	0	0.041	-0.001	48.818	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	PRO	0	0.045	0.008	50.194	0.000	0.000	0.000	0.000	0.000	0.000
239	A	287	ASN	0	0.021	0.003	52.262	0.000	0.000	0.000	0.000	0.000	0.000
240	A	288	GLN	0	0.117	0.059	52.783	0.000	0.000	0.000	0.000	0.000	0.000
241	A	289	MET	0	-0.065	-0.015	48.012	0.001	0.001	0.000	0.000	0.000	0.000
242	A	290	ILE	0	0.011	0.005	52.453	0.000	0.000	0.000	0.000	0.000	0.000
243	A	291	GLU	-1	-0.972	-0.978	55.306	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	292	TYR	0	0.027	0.002	51.626	0.000	0.000	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.039	0.021	54.249	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	LYS	1	1.028	1.032	54.892	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	SER	0	-0.094	-0.054	57.158	0.000	0.000	0.000	0.000	0.000	0.000
248	A	296	GLN	0	-0.015	0.024	53.840	0.000	0.000	0.000	0.000	0.000	0.000
249	A	297	GLY	0	-0.007	0.007	56.272	0.001	0.001	0.000	0.000	0.000	0.000
250	A	298	ARG	1	0.827	0.906	52.273	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	299	ASP	-1	-0.776	-0.865	56.413	0.003	0.003	0.000	0.000	0.000	0.000
252	A	300	ILE	0	-0.087	-0.021	52.011	0.001	0.001	0.000	0.000	0.000	0.000
253	A	301	HIS	0	-0.041	-0.030	53.896	0.000	0.000	0.000	0.000	0.000	0.000
254	A	302	TYR	0	-0.015	-0.038	49.457	0.000	0.000	0.000	0.000	0.000	0.000
255	A	303	GLN	0	-0.031	-0.021	49.688	0.000	0.000	0.000	0.000	0.000	0.000
256	A	304	GLU	-1	-0.955	-0.989	49.758	0.005	0.005	0.000	0.000	0.000	0.000
257	A	305	GLY	0	0.014	0.007	46.959	0.001	0.001	0.000	0.000	0.000	0.000
258	A	306	VAL	0	-0.035	-0.013	41.716	0.000	0.000	0.000	0.000	0.000	0.000
259	A	307	PRO	0	-0.012	0.014	43.989	0.001	0.001	0.000	0.000	0.000	0.000
260	A	308	SER	0	0.049	0.015	44.350	0.001	0.001	0.000	0.000	0.000	0.000
261	A	309	TYR	0	0.068	0.025	39.741	0.001	0.001	0.000	0.000	0.000	0.000
262	A	310	ASN	0	0.008	-0.014	43.683	0.001	0.001	0.000	0.000	0.000	0.000
263	A	311	GLN	0	0.024	0.030	46.898	0.000	0.000	0.000	0.000	0.000	0.000
264	A	312	VAL	0	0.028	0.013	42.179	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	313	ASP	-1	-0.750	-0.829	44.641	0.023	0.023	0.000	0.000	0.000	0.000
266	A	314	GLN	0	-0.018	-0.017	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	315	LEU	0	0.061	0.030	48.089	0.000	0.000	0.000	0.000	0.000	0.000
268	A	316	THR	0	-0.033	-0.028	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	317	LYS	1	0.752	0.864	46.171	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	318	ASP	-1	-0.923	-0.936	48.772	0.013	0.013	0.000	0.000	0.000	0.000
271	A	319	ASN	0	-0.119	-0.065	48.166	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	320	VAL	0	0.017	0.012	49.407	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	321	GLY	0	-0.018	-0.011	46.613	0.001	0.001	0.000	0.000	0.000	0.000
274	A	322	ILE	0	0.021	0.005	44.656	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	323	MET	0	-0.018	-0.009	43.908	0.000	0.000	0.000	0.000	0.000	0.000
276	A	324	ILE	0	-0.008	-0.002	39.133	0.000	0.000	0.000	0.000	0.000	0.000
277	A	325	LEU	0	-0.018	-0.003	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	326	ALA	0	0.047	0.006	39.980	0.001	0.001	0.000	0.000	0.000	0.000
279	A	327	GLN	0	-0.013	-0.009	41.937	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	328	SER	0	0.023	0.008	39.240	0.001	0.001	0.000	0.000	0.000	0.000
281	A	329	VAL	0	-0.009	-0.002	38.706	0.001	0.001	0.000	0.000	0.000	0.000
282	A	330	SER	0	-0.017	-0.006	39.462	0.000	0.000	0.000	0.000	0.000	0.000
283	A	331	GLN	0	-0.040	-0.011	41.315	0.000	0.000	0.000	0.000	0.000	0.000
284	A	332	ASN	0	0.033	0.013	44.820	0.001	0.001	0.000	0.000	0.000	0.000
285	A	333	PRO	0	-0.032	-0.047	45.427	0.001	0.001	0.000	0.000	0.000	0.000
286	A	334	ASN	0	-0.030	0.002	47.373	0.001	0.001	0.000	0.000	0.000	0.000
287	A	335	ASP	-1	-0.910	-0.971	49.656	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	336	PRO	0	0.005	0.001	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	337	HIS	0	0.026	0.045	46.430	0.000	0.000	0.000	0.000	0.000	0.000
290	A	338	LEU	0	-0.048	-0.024	44.438	0.000	0.000	0.000	0.000	0.000	0.000
291	A	339	GLY	0	-0.020	-0.011	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	340	HIS	0	-0.008	-0.036	36.090	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	341	ALA	0	-0.004	-0.005	40.664	0.001	0.001	0.000	0.000	0.000	0.000
294	A	342	LEU	0	-0.014	-0.006	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	343	ALA	0	0.034	0.024	39.081	0.000	0.000	0.000	0.000	0.000	0.000
296	A	344	VAL	0	0.015	0.017	39.046	0.001	0.001	0.000	0.000	0.000	0.000
297	A	345	VAL	0	-0.029	-0.026	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	346	GLY	0	0.060	0.015	39.763	0.001	0.001	0.000	0.000	0.000	0.000
299	A	347	ASN	0	-0.044	-0.013	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	348	ALA	0	-0.011	-0.017	35.612	0.001	0.001	0.000	0.000	0.000	0.000
301	A	349	LYS	1	0.965	0.996	37.059	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	350	ILE	0	-0.033	-0.019	30.241	0.003	0.003	0.000	0.000	0.000	0.000
303	A	351	ASN	0	-0.058	-0.035	28.697	0.000	0.000	0.000	0.000	0.000	0.000
304	A	352	ASP	-1	-0.914	-0.957	33.153	0.041	0.041	0.000	0.000	0.000	0.000
305	A	353	GLN	0	0.005	0.009	33.202	0.000	0.000	0.000	0.000	0.000	0.000
306	A	354	GLU	-1	-0.933	-0.976	36.225	0.027	0.027	0.000	0.000	0.000	0.000
307	A	355	LYS	1	0.851	0.933	32.171	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	356	LEU	0	0.046	0.018	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	357	ILE	0	-0.026	-0.013	34.474	0.002	0.002	0.000	0.000	0.000	0.000
310	A	358	TYR	0	-0.019	-0.022	32.726	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	359	TRP	0	-0.009	-0.015	34.100	0.002	0.002	0.000	0.000	0.000	0.000
312	A	360	ASN	0	0.059	0.037	33.009	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	361	PRO	0	0.031	0.024	34.370	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	362	TRP	0	0.052	0.026	32.275	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	363	ASP	-1	-0.917	-0.948	30.213	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	364	THR	0	0.011	0.005	28.765	0.000	0.000	0.000	0.000	0.000	0.000
317	A	365	GLU	-1	-0.864	-0.934	26.748	0.026	0.026	0.000	0.000	0.000	0.000
318	A	366	LEU	0	-0.001	0.005	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	367	SER	0	-0.027	-0.013	30.058	0.001	0.001	0.000	0.000	0.000	0.000
320	A	368	ILE	0	-0.018	-0.004	30.246	0.000	0.000	0.000	0.000	0.000	0.000
321	A	369	GLN	0	0.013	-0.012	30.461	0.001	0.001	0.000	0.000	0.000	0.000
322	A	370	ASP	-1	-0.819	-0.911	32.127	0.035	0.035	0.000	0.000	0.000	0.000
323	A	371	ALA	0	0.010	-0.013	34.576	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	372	ASP	-1	-0.856	-0.906	37.622	0.024	0.024	0.000	0.000	0.000	0.000
325	A	373	SER	0	-0.051	-0.002	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	374	SER	0	-0.008	-0.012	37.374	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	375	LEU	0	0.017	0.014	35.022	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	376	LEU	0	-0.022	-0.005	34.061	0.002	0.002	0.000	0.000	0.000	0.000
329	A	377	HIS	1	0.802	0.866	28.148	0.003	0.003	0.000	0.000	0.000	0.000
330	A	378	LEU	0	-0.041	-0.025	30.576	0.000	0.000	0.000	0.000	0.000	0.000
331	A	379	SER	0	0.035	0.008	29.490	0.000	0.000	0.000	0.000	0.000	0.000
332	A	380	PHE	0	-0.051	-0.038	29.977	0.002	0.002	0.000	0.000	0.000	0.000
333	A	381	ASN	0	0.029	0.013	29.605	0.004	0.004	0.000	0.000	0.000	0.000
334	A	382	ARG	1	0.847	0.951	30.783	0.022	0.022	0.000	0.000	0.000	0.000
335	A	383	ASP	-1	-0.764	-0.869	33.093	0.001	0.001	0.000	0.000	0.000	0.000
336	A	384	TYR	0	-0.035	-0.024	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	385	ASN	0	0.034	0.005	37.913	0.003	0.003	0.000	0.000	0.000	0.000
338	A	386	TRP	0	-0.026	-0.021	39.361	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	387	TYR	0	-0.015	-0.010	41.803	0.001	0.001	0.000	0.000	0.000	0.000
340	A	388	GLY	0	0.086	0.049	45.412	0.000	0.000	0.000	0.000	0.000	0.000
341	A	389	SER	0	-0.035	-0.014	45.593	0.000	0.000	0.000	0.000	0.000	0.000
342	A	390	MET	0	-0.043	0.004	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	391	ILE	0	0.003	0.004	48.526	0.001	0.001	0.000	0.000	0.000	0.000
344	A	392	GLY	0	0.019	-0.018	50.342	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	393	TYR	0	0.043	0.024	52.290	0.001	0.001	0.000	0.000	0.000	0.000
346	A	394	LEU	0	-0.013	-0.009	54.947	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	395	GLU	-1	-0.883	-0.937	57.493	0.003	0.003	0.000	0.000	0.000	0.000
348	A	396	VAL	0	0.024	0.005	60.671	0.001	0.001	0.000	0.000	0.000	0.000
349	A	397	PRO	0	-0.065	-0.039	63.711	0.000	0.000	0.000	0.000	0.000	0.000
350	A	398	NME	0	-0.010	0.012	66.937	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ACE )