FMO DATABASE

FMODB ID: M368Z

Calculation Name: 3VX8-D-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX8

Chain ID: D

ChEMBL ID:

UniProt ID: Q0WWQ1

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	308
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4478227.365491
FMO2-HF: Nuclear repulsion	4359120.16487
FMO2-HF: Total energy	-119107.200621
FMO2-MP2: Total energy	-119458.213519

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(D:8:ACE )

Summations of interaction energy for fragment #1(D: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.
1.939	2.697	-0.004	-0.318	-0.437	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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	D	10	ILE	0	-0.008	0.005	3.866	1.205	1.926	-0.004	-0.310	-0.407
4	D	11	LEU	0	0.010	-0.004	6.788	-0.001	-0.001	0.000	0.000	0.000
5	D	12	GLN	0	-0.035	-0.015	9.828	0.086	0.086	0.000	0.000	0.000
6	D	13	PHE	0	0.017	0.004	12.737	0.028	0.028	0.000	0.000	0.000
7	D	14	ALA	0	0.004	0.004	16.188	-0.004	-0.004	0.000	0.000	0.000
8	D	15	PRO	0	-0.054	-0.037	19.266	0.021	0.021	0.000	0.000	0.000
9	D	16	LEU	0	0.027	0.021	22.207	0.002	0.002	0.000	0.000	0.000
10	D	17	ASN	0	-0.034	-0.012	25.099	0.004	0.004	0.000	0.000	0.000
11	D	18	SER	0	-0.030	-0.043	28.424	0.006	0.006	0.000	0.000	0.000
12	D	19	SER	0	-0.042	-0.019	31.916	0.000	0.000	0.000	0.000	0.000
13	D	20	VAL	0	-0.015	-0.006	35.257	0.002	0.002	0.000	0.000	0.000
14	D	21	ASP	-1	-0.850	-0.910	38.631	-0.040	-0.040	0.000	0.000	0.000
15	D	22	GLU	-1	-0.854	-0.950	41.579	-0.036	-0.036	0.000	0.000	0.000
16	D	23	GLY	0	0.045	0.012	44.843	0.002	0.002	0.000	0.000	0.000
17	D	24	PHE	0	-0.030	-0.007	41.417	0.002	0.002	0.000	0.000	0.000
18	D	25	TRP	0	0.036	-0.004	39.898	0.002	0.002	0.000	0.000	0.000
19	D	26	HIS	0	-0.006	0.030	45.615	0.003	0.003	0.000	0.000	0.000
20	D	27	SER	0	0.024	0.000	47.175	0.002	0.002	0.000	0.000	0.000
21	D	28	PHE	0	0.008	-0.007	45.366	0.001	0.001	0.000	0.000	0.000
22	D	29	SER	0	-0.027	-0.028	47.515	0.001	0.001	0.000	0.000	0.000
23	D	30	SER	0	0.014	0.010	50.241	0.001	0.001	0.000	0.000	0.000
24	D	31	LEU	0	-0.010	0.000	47.433	0.001	0.001	0.000	0.000	0.000
25	D	32	LYS	1	0.863	0.925	48.447	0.026	0.026	0.000	0.000	0.000
26	D	33	LEU	0	-0.056	-0.030	51.093	0.001	0.001	0.000	0.000	0.000
27	D	34	ASP	-1	-0.917	-0.938	54.667	-0.019	-0.019	0.000	0.000	0.000
28	D	35	LYS	1	0.890	0.950	50.195	0.020	0.020	0.000	0.000	0.000
29	D	36	LEU	0	-0.055	-0.025	47.823	0.001	0.001	0.000	0.000	0.000
30	D	37	GLY	0	0.063	0.038	52.355	0.001	0.001	0.000	0.000	0.000
31	D	38	ILE	0	-0.064	-0.055	52.511	-0.001	-0.001	0.000	0.000	0.000
32	D	39	ASP	-1	-0.865	-0.921	49.590	-0.020	-0.020	0.000	0.000	0.000
33	D	40	ASP	-1	-0.991	-1.000	46.437	-0.024	-0.024	0.000	0.000	0.000
34	D	41	SER	0	-0.031	-0.017	45.162	-0.001	-0.001	0.000	0.000	0.000
35	D	42	PRO	0	-0.064	-0.031	40.534	-0.001	-0.001	0.000	0.000	0.000
36	D	43	ILE	0	0.028	0.022	41.854	0.002	0.002	0.000	0.000	0.000
37	D	44	SER	0	-0.045	-0.020	39.853	-0.002	-0.002	0.000	0.000	0.000
38	D	45	ILE	0	-0.032	-0.013	37.513	0.001	0.001	0.000	0.000	0.000
39	D	46	THR	0	0.000	0.005	37.461	0.000	0.000	0.000	0.000	0.000
40	D	47	GLY	0	-0.045	-0.016	34.622	-0.001	-0.001	0.000	0.000	0.000
41	D	48	PHE	0	0.021	0.007	34.870	0.002	0.002	0.000	0.000	0.000
42	D	49	TYR	0	0.016	0.005	26.890	-0.003	-0.003	0.000	0.000	0.000
43	D	50	GLY	0	0.049	0.015	30.426	0.006	0.006	0.000	0.000	0.000
44	D	51	PRO	0	0.025	0.023	27.264	-0.007	-0.007	0.000	0.000	0.000
45	D	52	CYS	0	-0.042	-0.016	25.984	0.001	0.001	0.000	0.000	0.000
46	D	53	GLY	0	0.047	0.041	27.935	0.002	0.002	0.000	0.000	0.000
47	D	54	HIS	0	0.000	-0.021	29.923	0.001	0.001	0.000	0.000	0.000
48	D	55	PRO	0	0.051	0.013	27.143	-0.006	-0.006	0.000	0.000	0.000
49	D	56	GLN	0	-0.020	-0.025	26.455	-0.005	-0.005	0.000	0.000	0.000
50	D	57	VAL	0	-0.045	-0.014	28.316	-0.005	-0.005	0.000	0.000	0.000
51	D	58	SER	0	-0.042	-0.004	25.321	0.005	0.005	0.000	0.000	0.000
52	D	59	ASN	0	-0.025	-0.012	27.434	0.006	0.006	0.000	0.000	0.000
53	D	60	HIS	0	-0.028	-0.023	28.330	-0.009	-0.009	0.000	0.000	0.000
54	D	61	LEU	0	-0.025	-0.011	29.958	0.004	0.004	0.000	0.000	0.000
55	D	62	THR	0	-0.041	-0.020	31.575	0.001	0.001	0.000	0.000	0.000
56	D	63	LEU	0	0.004	0.004	35.222	0.002	0.002	0.000	0.000	0.000
57	D	64	LEU	0	0.028	0.000	38.069	-0.001	-0.001	0.000	0.000	0.000
58	D	65	SER	0	0.027	0.001	41.641	0.000	0.000	0.000	0.000	0.000
59	D	66	GLU	-1	-0.906	-0.968	42.688	-0.031	-0.031	0.000	0.000	0.000
60	D	67	SER	0	-0.046	-0.008	39.528	0.001	0.001	0.000	0.000	0.000
61	D	68	LEU	0	-0.024	-0.014	41.811	0.001	0.001	0.000	0.000	0.000
62	D	69	PRO	0	-0.023	-0.010	44.773	0.001	0.001	0.000	0.000	0.000
63	D	70	NME	0	0.023	0.024	46.713	0.000	0.000	0.000	0.000	0.000
64	D	81	ACE	0	0.033	0.009	41.849	0.000	0.000	0.000	0.000	0.000
65	D	82	GLY	0	0.008	0.008	40.167	-0.001	-0.001	0.000	0.000	0.000
66	D	83	ASN	0	-0.048	-0.030	39.756	-0.002	-0.002	0.000	0.000	0.000
67	D	84	ARG	1	0.948	0.960	36.179	0.031	0.031	0.000	0.000	0.000
68	D	85	ASN	0	-0.046	-0.030	35.386	-0.002	-0.002	0.000	0.000	0.000
69	D	86	LYS	1	0.882	0.946	36.157	0.030	0.030	0.000	0.000	0.000
70	D	87	CYS	0	0.000	0.018	32.512	0.003	0.003	0.000	0.000	0.000
71	D	88	PRO	0	0.045	0.011	34.219	-0.004	-0.004	0.000	0.000	0.000
72	D	89	VAL	0	0.008	0.021	30.908	0.000	0.000	0.000	0.000	0.000
73	D	90	PRO	0	0.014	0.016	32.949	0.000	0.000	0.000	0.000	0.000
74	D	91	GLY	0	0.063	0.013	33.467	-0.004	-0.004	0.000	0.000	0.000
75	D	92	ILE	0	-0.096	-0.042	34.855	0.004	0.004	0.000	0.000	0.000
76	D	93	LEU	0	0.002	-0.001	36.574	-0.004	-0.004	0.000	0.000	0.000
77	D	94	TYR	0	0.039	0.001	36.915	0.003	0.003	0.000	0.000	0.000
78	D	95	ASN	0	0.055	0.035	40.265	-0.004	-0.004	0.000	0.000	0.000
79	D	96	THR	0	0.016	0.005	42.253	0.001	0.001	0.000	0.000	0.000
80	D	97	ASN	0	0.037	0.017	44.938	0.000	0.000	0.000	0.000	0.000
81	D	98	THR	0	0.024	0.011	47.805	0.000	0.000	0.000	0.000	0.000
82	D	99	VAL	0	0.063	0.020	44.301	-0.001	-0.001	0.000	0.000	0.000
83	D	100	GLU	-1	-0.929	-0.984	44.130	-0.032	-0.032	0.000	0.000	0.000
84	D	101	SER	0	-0.014	-0.007	43.949	-0.001	-0.001	0.000	0.000	0.000
85	D	102	PHE	0	-0.006	0.009	37.608	-0.002	-0.002	0.000	0.000	0.000
86	D	103	ASN	0	-0.066	-0.040	39.685	-0.005	-0.005	0.000	0.000	0.000
87	D	104	LYS	1	0.887	0.942	39.414	0.027	0.027	0.000	0.000	0.000
88	D	105	LEU	0	0.032	0.036	38.227	0.001	0.001	0.000	0.000	0.000
89	D	106	ASP	-1	-0.862	-0.920	34.573	-0.041	-0.041	0.000	0.000	0.000
90	D	107	LYS	1	0.963	0.978	31.633	0.051	0.051	0.000	0.000	0.000
91	D	108	GLN	0	-0.002	-0.010	28.259	0.002	0.002	0.000	0.000	0.000
92	D	109	SER	0	-0.041	-0.038	30.288	0.000	0.000	0.000	0.000	0.000
93	D	110	LEU	0	0.048	0.030	32.818	0.003	0.003	0.000	0.000	0.000
94	D	111	LEU	0	-0.011	-0.006	25.598	0.000	0.000	0.000	0.000	0.000
95	D	112	LYS	1	0.957	0.971	25.939	0.041	0.041	0.000	0.000	0.000
96	D	113	ALA	0	0.010	0.016	29.161	0.004	0.004	0.000	0.000	0.000
97	D	114	GLU	-1	-0.839	-0.928	30.980	-0.029	-0.029	0.000	0.000	0.000
98	D	115	ALA	0	0.007	0.007	26.062	0.000	0.000	0.000	0.000	0.000
99	D	116	ASN	0	-0.029	-0.022	27.888	0.005	0.005	0.000	0.000	0.000
100	D	117	LYS	1	0.896	0.947	29.927	0.029	0.029	0.000	0.000	0.000
101	D	118	ILE	0	0.012	0.018	25.817	0.003	0.003	0.000	0.000	0.000
102	D	119	TRP	0	-0.017	-0.017	22.163	-0.001	-0.001	0.000	0.000	0.000
103	D	120	GLU	-1	-0.904	-0.956	27.583	0.002	0.002	0.000	0.000	0.000
104	D	121	ASP	-1	-0.882	-0.940	30.354	-0.011	-0.011	0.000	0.000	0.000
105	D	122	ILE	0	-0.062	-0.034	23.957	0.002	0.002	0.000	0.000	0.000
106	D	123	GLN	0	-0.039	-0.021	25.309	0.008	0.008	0.000	0.000	0.000
107	D	124	SER	0	-0.057	-0.018	29.426	0.003	0.003	0.000	0.000	0.000
108	D	125	GLY	0	0.010	0.012	30.439	0.002	0.002	0.000	0.000	0.000
109	D	126	LYS	1	0.969	0.967	31.493	0.002	0.002	0.000	0.000	0.000
110	D	127	ALA	0	-0.001	0.001	28.234	-0.002	-0.002	0.000	0.000	0.000
111	D	128	LEU	0	-0.052	-0.022	28.406	-0.002	-0.002	0.000	0.000	0.000
112	D	129	GLU	-1	-1.003	-1.013	30.044	0.000	0.000	0.000	0.000	0.000
113	D	130	ASP	-1	-0.807	-0.887	33.226	-0.021	-0.021	0.000	0.000	0.000
114	D	131	PRO	0	0.015	0.021	28.003	-0.002	-0.002	0.000	0.000	0.000
115	D	132	SER	0	-0.077	-0.060	28.617	-0.006	-0.006	0.000	0.000	0.000
116	D	133	VAL	0	0.011	-0.005	30.380	-0.005	-0.005	0.000	0.000	0.000
117	D	134	LEU	0	-0.025	-0.011	24.301	-0.004	-0.004	0.000	0.000	0.000
118	D	135	PRO	0	-0.099	-0.037	26.153	-0.007	-0.007	0.000	0.000	0.000
119	D	136	ARG	1	0.970	1.006	27.252	0.029	0.029	0.000	0.000	0.000
120	D	137	PHE	0	-0.038	-0.023	28.549	-0.007	-0.007	0.000	0.000	0.000
121	D	138	LEU	0	-0.038	-0.021	30.780	0.005	0.005	0.000	0.000	0.000
122	D	139	VAL	0	-0.005	0.008	32.589	-0.005	-0.005	0.000	0.000	0.000
123	D	140	ILE	0	-0.017	0.011	34.856	0.004	0.004	0.000	0.000	0.000
124	D	141	SER	0	-0.017	-0.061	37.338	-0.003	-0.003	0.000	0.000	0.000
125	D	142	PHE	0	-0.029	-0.002	40.360	0.002	0.002	0.000	0.000	0.000
126	D	143	ALA	0	0.032	0.016	43.723	-0.002	-0.002	0.000	0.000	0.000
127	D	144	ASP	-1	-0.850	-0.918	46.295	-0.028	-0.028	0.000	0.000	0.000
128	D	145	LEU	0	0.026	0.003	49.168	0.000	0.000	0.000	0.000	0.000
129	D	146	LYS	1	0.893	0.953	51.894	0.024	0.024	0.000	0.000	0.000
130	D	147	LYS	1	0.901	0.940	51.044	0.030	0.030	0.000	0.000	0.000
131	D	148	TRP	0	0.069	0.039	50.045	0.000	0.000	0.000	0.000	0.000
132	D	149	SER	0	-0.043	-0.008	46.264	-0.001	-0.001	0.000	0.000	0.000
133	D	150	PHE	0	0.065	0.028	43.248	0.001	0.001	0.000	0.000	0.000
134	D	151	ARG	1	0.915	0.961	38.729	0.047	0.047	0.000	0.000	0.000
135	D	152	TYR	0	0.041	0.014	35.669	0.001	0.001	0.000	0.000	0.000
136	D	153	TRP	0	-0.069	-0.063	30.211	-0.001	-0.001	0.000	0.000	0.000
137	D	154	PHE	0	0.071	0.044	30.854	0.003	0.003	0.000	0.000	0.000
138	D	155	ALA	0	0.016	-0.012	28.674	-0.006	-0.006	0.000	0.000	0.000
139	D	156	PHE	0	0.000	0.000	25.358	0.006	0.006	0.000	0.000	0.000
140	D	157	PRO	0	-0.026	-0.012	24.565	-0.011	-0.011	0.000	0.000	0.000
141	D	158	ALA	0	0.047	0.050	20.250	0.005	0.005	0.000	0.000	0.000
142	D	159	PHE	0	0.008	-0.013	20.048	-0.007	-0.007	0.000	0.000	0.000
143	D	160	VAL	0	-0.090	-0.058	15.504	-0.022	-0.022	0.000	0.000	0.000
144	D	161	LEU	0	-0.021	-0.009	13.835	0.015	0.015	0.000	0.000	0.000
145	D	162	ASP	-1	-0.858	-0.935	14.076	-0.003	-0.003	0.000	0.000	0.000
146	D	163	PRO	0	-0.027	0.002	10.348	-0.021	-0.021	0.000	0.000	0.000
147	D	164	PRO	0	-0.055	-0.031	8.950	-0.010	-0.010	0.000	0.000	0.000
148	D	165	VAL	0	0.054	0.024	8.339	-0.010	-0.010	0.000	0.000	0.000
149	D	166	SER	0	0.033	0.030	4.596	-0.169	-0.132	0.000	-0.008	-0.030
150	D	167	LEU	0	-0.033	-0.018	6.427	0.279	0.279	0.000	0.000	0.000
151	D	168	ILE	0	-0.033	-0.004	5.306	-0.205	-0.205	0.000	0.000	0.000
152	D	169	GLU	-1	-0.928	-0.979	6.820	-0.112	-0.112	0.000	0.000	0.000
153	D	170	LEU	0	-0.051	-0.036	9.820	0.003	0.003	0.000	0.000	0.000
154	D	171	LYS	1	0.929	0.968	12.642	0.026	0.026	0.000	0.000	0.000
155	D	172	PRO	0	0.057	0.029	16.052	0.003	0.003	0.000	0.000	0.000
156	D	173	ALA	0	-0.008	-0.008	19.665	0.012	0.012	0.000	0.000	0.000
157	D	174	SER	0	0.003	-0.004	21.552	0.009	0.009	0.000	0.000	0.000
158	D	175	GLU	-1	-0.937	-0.968	19.179	-0.064	-0.064	0.000	0.000	0.000
159	D	176	TYR	0	-0.110	-0.042	17.363	0.011	0.011	0.000	0.000	0.000
160	D	177	PHE	0	-0.034	-0.014	19.984	0.013	0.013	0.000	0.000	0.000
161	D	178	SER	0	0.042	0.034	23.553	-0.004	-0.004	0.000	0.000	0.000
162	D	179	SER	0	0.015	-0.019	26.416	-0.003	-0.003	0.000	0.000	0.000
163	D	180	GLU	-1	-0.939	-0.967	29.391	0.002	0.002	0.000	0.000	0.000
164	D	181	GLU	-1	-0.863	-0.937	25.695	0.009	0.009	0.000	0.000	0.000
165	D	182	ALA	0	-0.030	-0.021	27.767	-0.002	-0.002	0.000	0.000	0.000
166	D	183	GLU	-1	-0.898	-0.953	28.819	-0.019	-0.019	0.000	0.000	0.000
167	D	184	SER	0	0.000	0.006	31.338	0.001	0.001	0.000	0.000	0.000
168	D	185	VAL	0	-0.006	-0.006	26.561	0.001	0.001	0.000	0.000	0.000
169	D	186	SER	0	0.000	-0.001	29.909	-0.004	-0.004	0.000	0.000	0.000
170	D	187	ALA	0	0.000	0.007	31.450	-0.001	-0.001	0.000	0.000	0.000
171	D	188	ALA	0	0.056	0.040	31.503	0.000	0.000	0.000	0.000	0.000
172	D	189	CYS	0	-0.077	-0.044	28.854	-0.002	-0.002	0.000	0.000	0.000
173	D	190	ASN	0	-0.004	-0.028	31.600	-0.004	-0.004	0.000	0.000	0.000
174	D	191	ASP	-1	-0.878	-0.925	34.944	-0.013	-0.013	0.000	0.000	0.000
175	D	192	TRP	0	-0.076	-0.034	31.585	0.003	0.003	0.000	0.000	0.000
176	D	193	ARG	1	0.787	0.894	31.975	0.037	0.037	0.000	0.000	0.000
177	D	194	ASP	-1	-0.881	-0.952	35.739	-0.023	-0.023	0.000	0.000	0.000
178	D	195	SER	0	-0.045	-0.004	38.580	0.001	0.001	0.000	0.000	0.000
179	D	196	ASP	-1	-0.888	-0.958	38.834	-0.016	-0.016	0.000	0.000	0.000
180	D	197	LEU	0	-0.054	-0.020	40.168	-0.001	-0.001	0.000	0.000	0.000
181	D	198	THR	0	-0.045	-0.029	35.082	0.002	0.002	0.000	0.000	0.000
182	D	199	THR	0	0.006	0.027	34.555	-0.002	-0.002	0.000	0.000	0.000
183	D	200	ASP	-1	-0.934	-0.973	33.886	-0.028	-0.028	0.000	0.000	0.000
184	D	201	VAL	0	0.044	0.035	30.938	0.000	0.000	0.000	0.000	0.000
185	D	202	PRO	0	-0.020	-0.024	28.030	-0.001	-0.001	0.000	0.000	0.000
186	D	203	PHE	0	-0.036	-0.029	23.504	-0.008	-0.008	0.000	0.000	0.000
187	D	204	PHE	0	0.016	0.010	25.964	0.004	0.004	0.000	0.000	0.000
188	D	205	LEU	0	0.036	0.018	24.423	0.000	0.000	0.000	0.000	0.000
189	D	206	VAL	0	-0.006	-0.012	24.127	-0.002	-0.002	0.000	0.000	0.000
190	D	207	SER	0	0.002	-0.013	25.064	0.005	0.005	0.000	0.000	0.000
191	D	208	VAL	0	-0.009	-0.004	25.408	-0.004	-0.004	0.000	0.000	0.000
192	D	209	SER	0	0.126	0.076	28.053	0.006	0.006	0.000	0.000	0.000
193	D	210	SER	0	-0.054	-0.002	28.120	-0.001	-0.001	0.000	0.000	0.000
194	D	211	ASP	-1	-1.012	-1.059	29.786	0.016	0.016	0.000	0.000	0.000
195	D	212	SER	0	-0.005	-0.007	29.623	-0.001	-0.001	0.000	0.000	0.000
196	D	213	LYS	1	0.958	0.997	30.706	-0.008	-0.008	0.000	0.000	0.000
197	D	214	ALA	0	-0.023	-0.004	28.879	0.003	0.003	0.000	0.000	0.000
198	D	215	SER	0	-0.036	-0.017	30.630	-0.001	-0.001	0.000	0.000	0.000
199	D	216	ILE	0	-0.004	0.002	28.394	0.003	0.003	0.000	0.000	0.000
200	D	217	ARG	1	0.895	0.956	29.855	-0.007	-0.007	0.000	0.000	0.000
201	D	218	HIS	0	0.066	0.025	29.872	-0.003	-0.003	0.000	0.000	0.000
202	D	219	LEU	0	0.013	-0.008	25.212	0.003	0.003	0.000	0.000	0.000
203	D	220	LYS	1	0.936	0.973	28.861	0.005	0.005	0.000	0.000	0.000
204	D	221	ASP	-1	-0.892	-0.933	31.378	0.011	0.011	0.000	0.000	0.000
205	D	222	LEU	0	0.013	0.012	23.963	0.001	0.001	0.000	0.000	0.000
206	D	223	GLU	-1	-0.957	-0.991	28.036	0.042	0.042	0.000	0.000	0.000
207	D	224	ALA	0	-0.043	-0.007	29.431	0.001	0.001	0.000	0.000	0.000
208	D	225	CYS	0	-0.095	-0.051	29.491	0.000	0.000	0.000	0.000	0.000
209	D	226	GLN	0	0.020	0.024	23.229	-0.002	-0.002	0.000	0.000	0.000
210	D	227	GLY	0	0.011	-0.005	26.973	0.000	0.000	0.000	0.000	0.000
211	D	228	ASP	-1	-0.952	-0.966	26.776	0.069	0.069	0.000	0.000	0.000
212	D	229	HIS	0	-0.081	-0.050	27.499	-0.004	-0.004	0.000	0.000	0.000
213	D	230	GLN	0	0.043	0.020	26.814	-0.010	-0.010	0.000	0.000	0.000
214	D	231	LYS	1	0.925	0.987	21.535	-0.021	-0.021	0.000	0.000	0.000
215	D	232	LEU	0	0.047	0.013	22.128	-0.006	-0.006	0.000	0.000	0.000
216	D	233	LEU	0	-0.033	-0.014	18.656	0.003	0.003	0.000	0.000	0.000
217	D	234	PHE	0	0.027	0.011	19.238	-0.002	-0.002	0.000	0.000	0.000
218	D	235	GLY	0	-0.014	0.004	20.753	-0.013	-0.013	0.000	0.000	0.000
219	D	236	PHE	0	-0.002	-0.003	19.072	0.000	0.000	0.000	0.000	0.000
220	D	237	TYR	0	-0.039	-0.032	23.945	-0.008	-0.008	0.000	0.000	0.000
221	D	238	ASP	-1	-0.741	-0.881	20.488	-0.140	-0.140	0.000	0.000	0.000
222	D	239	PRO	0	0.000	0.001	23.601	0.000	0.000	0.000	0.000	0.000
223	D	240	CYS	0	-0.080	-0.021	19.766	0.000	0.000	0.000	0.000	0.000
224	D	241	HIS	0	0.102	0.029	23.304	0.002	0.002	0.000	0.000	0.000
225	D	242	LEU	0	-0.053	-0.027	19.495	-0.002	-0.002	0.000	0.000	0.000
226	D	243	PRO	0	0.048	0.039	19.195	-0.001	-0.001	0.000	0.000	0.000
227	D	244	SER	0	0.027	0.013	14.250	0.018	0.018	0.000	0.000	0.000
228	D	245	ASN	0	-0.053	-0.035	13.980	-0.063	-0.063	0.000	0.000	0.000
229	D	246	PRO	0	0.069	0.052	14.154	0.041	0.041	0.000	0.000	0.000
230	D	247	GLY	0	0.012	-0.015	17.072	-0.014	-0.014	0.000	0.000	0.000
231	D	248	TRP	0	-0.058	-0.054	18.867	-0.011	-0.011	0.000	0.000	0.000
232	D	249	PRO	0	-0.001	-0.011	20.700	0.003	0.003	0.000	0.000	0.000
233	D	250	LEU	0	0.027	0.041	15.149	0.010	0.010	0.000	0.000	0.000
234	D	251	ARG	1	0.880	0.935	16.371	0.187	0.187	0.000	0.000	0.000
235	D	252	ASN	0	0.042	0.007	18.323	0.015	0.015	0.000	0.000	0.000
236	D	253	TYR	0	0.018	0.024	20.050	0.014	0.014	0.000	0.000	0.000
237	D	254	LEU	0	0.017	-0.007	14.293	0.012	0.012	0.000	0.000	0.000
238	D	255	ALA	0	-0.027	-0.006	18.247	0.017	0.017	0.000	0.000	0.000
239	D	256	LEU	0	0.022	0.013	20.042	0.010	0.010	0.000	0.000	0.000
240	D	257	ILE	0	-0.007	0.001	18.929	0.009	0.009	0.000	0.000	0.000
241	D	258	ARG	1	0.946	0.978	16.602	-0.031	-0.031	0.000	0.000	0.000
242	D	259	SER	0	-0.024	-0.010	19.481	0.008	0.008	0.000	0.000	0.000
243	D	260	ARG	1	0.944	0.992	22.723	-0.028	-0.028	0.000	0.000	0.000
244	D	261	TRP	0	0.023	-0.008	22.700	-0.001	-0.001	0.000	0.000	0.000
245	D	262	ASN	0	-0.049	-0.005	19.819	0.001	0.001	0.000	0.000	0.000
246	D	263	LEU	0	0.013	0.010	17.780	0.013	0.013	0.000	0.000	0.000
247	D	264	GLU	-1	-0.931	-0.958	13.797	0.295	0.295	0.000	0.000	0.000
248	D	265	THR	0	-0.025	-0.019	11.221	0.011	0.011	0.000	0.000	0.000
249	D	266	VAL	0	0.004	0.004	13.316	-0.028	-0.028	0.000	0.000	0.000
250	D	267	TRP	0	0.049	0.021	14.156	-0.024	-0.024	0.000	0.000	0.000
251	D	268	PHE	0	-0.009	-0.013	12.472	-0.007	-0.007	0.000	0.000	0.000
252	D	269	PHE	0	0.033	-0.012	17.695	-0.007	-0.007	0.000	0.000	0.000
253	D	270	CYS	0	-0.054	-0.020	18.330	-0.003	-0.003	0.000	0.000	0.000
254	D	271	TYR	0	0.002	0.002	20.826	-0.003	-0.003	0.000	0.000	0.000
255	D	272	ARG	1	0.805	0.886	19.319	0.144	0.144	0.000	0.000	0.000
256	D	273	GLU	-1	-0.838	-0.911	25.947	-0.041	-0.041	0.000	0.000	0.000
257	D	274	SER	0	0.004	-0.006	29.291	-0.005	-0.005	0.000	0.000	0.000
258	D	275	ARG	1	0.892	0.941	31.769	0.049	0.049	0.000	0.000	0.000
259	D	276	GLY	0	0.029	0.034	34.298	0.003	0.003	0.000	0.000	0.000
260	D	277	PHE	0	-0.004	0.003	33.917	0.004	0.004	0.000	0.000	0.000
261	D	278	ALA	0	0.055	0.026	29.550	-0.005	-0.005	0.000	0.000	0.000
262	D	279	ASP	-1	-0.854	-0.928	28.632	-0.062	-0.062	0.000	0.000	0.000
263	D	280	LEU	0	-0.006	-0.023	25.072	-0.008	-0.008	0.000	0.000	0.000
264	D	281	ASN	0	-0.017	-0.003	23.965	-0.002	-0.002	0.000	0.000	0.000
265	D	282	LEU	0	-0.044	-0.003	23.634	-0.012	-0.012	0.000	0.000	0.000
266	D	283	SER	0	-0.061	-0.037	22.346	-0.010	-0.010	0.000	0.000	0.000
267	D	284	LEU	0	0.000	0.000	16.903	-0.005	-0.005	0.000	0.000	0.000
268	D	285	VAL	0	-0.018	0.009	17.146	0.012	0.012	0.000	0.000	0.000
269	D	286	GLY	0	0.021	0.008	13.674	-0.025	-0.025	0.000	0.000	0.000
270	D	287	GLN	0	0.005	0.024	10.686	0.046	0.046	0.000	0.000	0.000
271	D	288	ALA	0	-0.026	-0.021	9.227	-0.052	-0.052	0.000	0.000	0.000
272	D	289	SER	0	0.016	0.010	8.023	0.102	0.102	0.000	0.000	0.000
273	D	290	ILE	0	-0.021	-0.005	9.498	-0.023	-0.023	0.000	0.000	0.000
274	D	291	THR	0	0.031	0.012	9.452	0.042	0.042	0.000	0.000	0.000
275	D	292	LEU	0	0.047	0.028	11.934	-0.037	-0.037	0.000	0.000	0.000
276	D	293	SER	0	-0.072	-0.048	15.066	-0.036	-0.036	0.000	0.000	0.000
277	D	294	SER	0	-0.029	0.000	14.563	0.005	0.005	0.000	0.000	0.000
278	D	295	GLY	0	-0.071	-0.039	16.293	-0.004	-0.004	0.000	0.000	0.000
279	D	296	GLU	-1	-0.887	-0.947	14.807	0.141	0.141	0.000	0.000	0.000
280	D	297	SER	0	-0.042	-0.044	18.945	0.001	0.001	0.000	0.000	0.000
281	D	298	ALA	0	0.018	0.010	21.301	-0.005	-0.005	0.000	0.000	0.000
282	D	299	GLU	-1	-0.895	-0.951	23.363	0.019	0.019	0.000	0.000	0.000
283	D	300	THR	0	-0.046	0.002	23.640	-0.004	-0.004	0.000	0.000	0.000
284	D	301	VAL	0	-0.013	-0.005	24.023	0.000	0.000	0.000	0.000	0.000
285	D	302	PRO	0	0.026	0.032	19.805	-0.004	-0.004	0.000	0.000	0.000
286	D	303	ASN	0	-0.024	-0.017	20.619	-0.001	-0.001	0.000	0.000	0.000
287	D	304	SER	0	0.054	0.022	20.899	-0.006	-0.006	0.000	0.000	0.000
288	D	305	VAL	0	-0.078	-0.050	20.070	-0.005	-0.005	0.000	0.000	0.000
289	D	306	GLY	0	0.032	0.028	22.769	0.001	0.001	0.000	0.000	0.000
290	D	307	TRP	0	-0.005	0.030	24.346	0.007	0.007	0.000	0.000	0.000
291	D	308	GLU	-1	-0.808	-0.878	26.144	-0.094	-0.094	0.000	0.000	0.000
292	D	309	LEU	0	-0.010	-0.004	23.487	0.005	0.005	0.000	0.000	0.000
293	D	310	ASN	0	-0.008	-0.003	28.061	0.000	0.000	0.000	0.000	0.000
294	D	311	LYS	1	0.982	0.974	29.940	0.080	0.080	0.000	0.000	0.000
295	D	312	GLY	0	0.036	0.022	26.632	0.000	0.000	0.000	0.000	0.000
296	D	313	LYS	1	0.939	0.976	26.750	0.088	0.088	0.000	0.000	0.000
297	D	314	ARG	1	0.970	0.981	23.802	0.125	0.125	0.000	0.000	0.000
298	D	315	VAL	0	-0.020	-0.003	29.739	0.006	0.006	0.000	0.000	0.000
299	D	316	PRO	0	0.018	0.017	33.036	-0.003	-0.003	0.000	0.000	0.000
300	D	317	ARG	1	0.897	0.951	30.743	0.081	0.081	0.000	0.000	0.000
301	D	318	SER	0	-0.027	-0.018	36.761	0.003	0.003	0.000	0.000	0.000
302	D	319	ILE	0	0.015	0.036	40.527	-0.002	-0.002	0.000	0.000	0.000
303	D	320	SER	0	-0.037	-0.034	42.714	0.002	0.002	0.000	0.000	0.000
304	D	321	LEU	0	-0.002	-0.001	45.374	-0.001	-0.001	0.000	0.000	0.000
305	D	322	ALA	0	0.019	0.022	48.629	0.001	0.001	0.000	0.000	0.000
306	D	323	ASN	0	-0.020	-0.028	50.496	0.001	0.001	0.000	0.000	0.000
307	D	324	SER	0	-0.073	-0.019	49.598	0.001	0.001	0.000	0.000	0.000
308	D	325	MET	-1	-0.923	-0.939	51.044	-0.027	-0.027	0.000	0.000	0.000

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