FMO DATABASE

FMODB ID: VR2K1

Calculation Name: 4L7A-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L7A

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZEW7

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	262
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3691529.764519
FMO2-HF: Nuclear repulsion	3585229.717581
FMO2-HF: Total energy	-106300.046937
FMO2-MP2: Total energy	-106609.774142

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:36:ACE )

Summations of interaction energy for fragment #1(A:36: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.
-0.517	0.492	-0.004	-0.476	-0.53	0

Interaction energy analysis for fragmet #1(A:36:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	38	ILE	0	-0.004	-0.003	3.856	0.704	1.617	-0.005	-0.430	-0.478
4	A	39	PHE	0	0.012	-0.001	6.486	0.371	0.371	0.000	0.000	0.000
5	A	40	ASP	-1	-0.941	-0.949	4.071	-1.167	-1.071	0.001	-0.046	-0.052
6	A	41	ALA	0	0.005	0.011	7.454	0.071	0.071	0.000	0.000	0.000
7	A	42	SER	0	-0.029	-0.021	10.295	0.095	0.095	0.000	0.000	0.000
8	A	43	GLU	-1	-0.866	-0.967	11.744	0.056	0.056	0.000	0.000	0.000
9	A	44	LYS	1	0.907	0.956	14.970	-0.066	-0.066	0.000	0.000	0.000
10	A	45	GLU	-1	-0.796	-0.898	12.176	-0.169	-0.169	0.000	0.000	0.000
11	A	46	LYS	1	0.957	0.980	12.229	-0.006	-0.006	0.000	0.000	0.000
12	A	47	SER	0	-0.016	0.001	16.882	0.002	0.002	0.000	0.000	0.000
13	A	48	GLU	-1	-0.934	-0.978	19.254	-0.070	-0.070	0.000	0.000	0.000
14	A	49	PHE	0	0.026	0.007	18.524	-0.004	-0.004	0.000	0.000	0.000
15	A	50	ASP	-1	-0.784	-0.882	20.745	-0.028	-0.028	0.000	0.000	0.000
16	A	51	ARG	1	0.899	0.956	22.811	0.031	0.031	0.000	0.000	0.000
17	A	52	TRP	0	0.087	0.045	23.649	-0.002	-0.002	0.000	0.000	0.000
18	A	53	LEU	0	-0.002	0.001	22.301	0.000	0.000	0.000	0.000	0.000
19	A	54	LEU	0	-0.023	-0.014	26.143	0.003	0.003	0.000	0.000	0.000
20	A	55	GLU	-1	-0.872	-0.909	28.595	-0.030	-0.030	0.000	0.000	0.000
21	A	56	ASN	0	-0.032	-0.024	28.064	0.000	0.000	0.000	0.000	0.000
22	A	57	TYR	0	-0.042	-0.047	27.223	-0.001	-0.001	0.000	0.000	0.000
23	A	58	VAL	0	-0.006	0.009	29.376	0.003	0.003	0.000	0.000	0.000
24	A	59	ASN	0	-0.027	-0.030	32.025	0.003	0.003	0.000	0.000	0.000
25	A	60	PRO	0	0.003	0.017	33.192	0.002	0.002	0.000	0.000	0.000
26	A	61	TYR	0	-0.075	-0.074	33.105	0.001	0.001	0.000	0.000	0.000
27	A	62	ASN	0	-0.079	-0.015	34.807	0.002	0.002	0.000	0.000	0.000
28	A	63	ILE	0	-0.008	0.009	30.120	0.000	0.000	0.000	0.000	0.000
29	A	64	ASP	-1	-0.887	-0.948	27.871	-0.031	-0.031	0.000	0.000	0.000
30	A	65	PHE	0	0.004	-0.010	22.354	-0.003	-0.003	0.000	0.000	0.000
31	A	66	LYS	1	0.928	0.966	23.424	0.026	0.026	0.000	0.000	0.000
32	A	67	TYR	0	0.038	-0.006	16.394	-0.011	-0.011	0.000	0.000	0.000
33	A	68	ARG	1	0.826	0.921	17.440	-0.006	-0.006	0.000	0.000	0.000
34	A	69	MET	0	0.031	0.040	13.150	0.001	0.001	0.000	0.000	0.000
35	A	70	GLU	-1	-0.903	-0.943	17.748	0.023	0.023	0.000	0.000	0.000
36	A	71	HIS	0	-0.059	-0.034	19.841	0.004	0.004	0.000	0.000	0.000
37	A	72	ILE	0	-0.046	-0.014	21.244	-0.002	-0.002	0.000	0.000	0.000
38	A	73	GLU	-1	-0.929	-0.954	23.262	-0.005	-0.005	0.000	0.000	0.000
39	A	74	SER	0	-0.106	-0.064	25.032	-0.006	-0.006	0.000	0.000	0.000
40	A	75	ASP	-1	-0.869	-0.922	25.954	-0.025	-0.025	0.000	0.000	0.000
41	A	76	TYR	0	-0.032	-0.011	22.930	-0.006	-0.006	0.000	0.000	0.000
42	A	77	THR	0	-0.007	-0.015	23.838	0.001	0.001	0.000	0.000	0.000
43	A	78	HIS	0	0.015	-0.022	22.285	-0.004	-0.004	0.000	0.000	0.000
44	A	79	ASN	0	-0.024	-0.015	20.871	-0.007	-0.007	0.000	0.000	0.000
45	A	80	LEU	0	-0.029	0.020	18.180	-0.016	-0.016	0.000	0.000	0.000
46	A	81	VAL	0	-0.026	-0.003	14.448	-0.002	-0.002	0.000	0.000	0.000
47	A	82	PRO	0	0.002	-0.018	11.014	0.022	0.022	0.000	0.000	0.000
48	A	83	THR	0	0.031	-0.032	13.658	-0.029	-0.029	0.000	0.000	0.000
49	A	84	ASP	-1	-0.890	-0.931	12.448	-0.448	-0.448	0.000	0.000	0.000
50	A	85	PHE	0	0.052	0.017	12.303	0.054	0.054	0.000	0.000	0.000
51	A	86	TRP	0	0.098	0.035	11.611	0.065	0.065	0.000	0.000	0.000
52	A	87	LEU	0	-0.022	0.002	15.076	0.034	0.034	0.000	0.000	0.000
53	A	88	SER	0	-0.013	-0.027	16.785	0.043	0.043	0.000	0.000	0.000
54	A	89	VAL	0	-0.007	0.014	17.493	0.023	0.023	0.000	0.000	0.000
55	A	90	LYS	1	0.916	0.967	17.695	0.281	0.281	0.000	0.000	0.000
56	A	91	LEU	0	0.040	0.008	20.897	0.018	0.018	0.000	0.000	0.000
57	A	92	ALA	0	0.000	0.014	22.591	0.014	0.014	0.000	0.000	0.000
58	A	93	LYS	1	0.879	0.954	23.202	0.123	0.123	0.000	0.000	0.000
59	A	94	ILE	0	0.018	0.012	24.407	0.008	0.008	0.000	0.000	0.000
60	A	95	VAL	0	-0.005	-0.011	26.944	0.009	0.009	0.000	0.000	0.000
61	A	96	LYS	1	0.883	0.960	28.673	0.063	0.063	0.000	0.000	0.000
62	A	97	HIS	0	0.016	0.011	29.982	0.006	0.006	0.000	0.000	0.000
63	A	98	CYS	0	-0.015	-0.004	30.744	0.004	0.004	0.000	0.000	0.000
64	A	99	TRP	0	-0.011	-0.001	31.312	0.002	0.002	0.000	0.000	0.000
65	A	100	LEU	0	-0.046	-0.009	31.421	0.004	0.004	0.000	0.000	0.000
66	A	101	GLU	-1	-0.822	-0.936	32.911	-0.056	-0.056	0.000	0.000	0.000
67	A	102	ALA	0	-0.020	0.005	36.205	0.003	0.003	0.000	0.000	0.000
68	A	103	TYR	0	-0.017	-0.060	38.289	0.004	0.004	0.000	0.000	0.000
69	A	104	ASP	-1	-0.771	-0.834	37.741	-0.038	-0.038	0.000	0.000	0.000
70	A	105	GLU	-1	-0.838	-0.908	40.176	-0.044	-0.044	0.000	0.000	0.000
71	A	106	VAL	0	-0.058	-0.031	42.019	0.002	0.002	0.000	0.000	0.000
72	A	107	GLY	0	-0.015	-0.009	43.688	0.002	0.002	0.000	0.000	0.000
73	A	108	GLY	0	-0.005	0.014	43.866	0.002	0.002	0.000	0.000	0.000
74	A	109	LEU	0	0.004	-0.008	38.637	0.000	0.000	0.000	0.000	0.000
75	A	110	ASP	-1	-0.922	-0.966	41.715	-0.023	-0.023	0.000	0.000	0.000
76	A	111	PHE	0	-0.018	-0.001	42.459	0.000	0.000	0.000	0.000	0.000
77	A	112	THR	0	-0.007	-0.035	37.549	0.000	0.000	0.000	0.000	0.000
78	A	113	ARG	1	0.837	0.902	38.477	0.025	0.025	0.000	0.000	0.000
79	A	114	ALA	0	-0.072	-0.020	40.356	0.001	0.001	0.000	0.000	0.000
80	A	115	CYS	0	-0.086	-0.048	40.994	0.000	0.000	0.000	0.000	0.000
81	A	116	ALA	0	0.036	0.040	35.929	-0.002	-0.002	0.000	0.000	0.000
82	A	117	PRO	0	-0.013	-0.002	32.879	0.003	0.003	0.000	0.000	0.000
83	A	118	LYS	1	0.935	0.957	34.544	0.027	0.027	0.000	0.000	0.000
84	A	119	VAL	0	-0.017	0.001	28.682	0.001	0.001	0.000	0.000	0.000
85	A	120	ILE	0	0.025	0.015	26.347	-0.001	-0.001	0.000	0.000	0.000
86	A	121	HIS	0	-0.053	-0.016	24.429	0.007	0.007	0.000	0.000	0.000
87	A	122	LEU	0	0.006	0.008	20.522	-0.004	-0.004	0.000	0.000	0.000
88	A	123	ILE	0	0.001	0.000	20.011	0.004	0.004	0.000	0.000	0.000
89	A	124	GLY	0	0.040	0.019	17.186	-0.007	-0.007	0.000	0.000	0.000
90	A	125	SER	0	-0.015	-0.030	18.252	0.023	0.023	0.000	0.000	0.000
91	A	126	ALA	0	0.008	0.003	18.229	-0.023	-0.023	0.000	0.000	0.000
92	A	127	SER	0	-0.027	-0.010	19.251	-0.013	-0.013	0.000	0.000	0.000
93	A	128	TRP	0	0.025	0.016	22.406	0.005	0.005	0.000	0.000	0.000
94	A	129	ASP	-1	-0.912	-0.970	25.603	-0.095	-0.095	0.000	0.000	0.000
95	A	130	LYS	1	0.885	0.957	25.858	0.085	0.085	0.000	0.000	0.000
96	A	131	GLY	0	-0.010	0.006	28.183	0.005	0.005	0.000	0.000	0.000
97	A	132	THR	0	0.009	-0.030	26.280	-0.004	-0.004	0.000	0.000	0.000
98	A	133	TYR	0	0.007	0.002	27.079	-0.002	-0.002	0.000	0.000	0.000
99	A	134	THR	0	-0.019	-0.005	28.966	0.004	0.004	0.000	0.000	0.000
100	A	135	LEU	0	0.020	0.018	30.857	-0.002	-0.002	0.000	0.000	0.000
101	A	136	GLY	0	0.015	0.004	33.486	0.002	0.002	0.000	0.000	0.000
102	A	137	THR	0	-0.037	-0.009	34.588	-0.001	-0.001	0.000	0.000	0.000
103	A	138	ALA	0	0.024	-0.009	32.986	0.000	0.000	0.000	0.000	0.000
104	A	139	GLU	-1	-0.936	-0.967	35.015	-0.018	-0.018	0.000	0.000	0.000
105	A	140	GLY	0	-0.007	-0.003	37.138	0.000	0.000	0.000	0.000	0.000
106	A	141	GLY	0	-0.030	-0.009	38.139	0.000	0.000	0.000	0.000	0.000
107	A	142	LEU	0	0.025	0.020	34.899	0.001	0.001	0.000	0.000	0.000
108	A	143	LYS	1	0.949	0.982	29.468	0.035	0.035	0.000	0.000	0.000
109	A	144	VAL	0	0.023	0.005	29.731	0.000	0.000	0.000	0.000	0.000
110	A	145	THR	0	-0.016	-0.002	25.346	-0.001	-0.001	0.000	0.000	0.000
111	A	146	LEU	0	-0.002	0.000	24.819	0.000	0.000	0.000	0.000	0.000
112	A	147	TYR	0	0.006	0.011	22.711	-0.004	-0.004	0.000	0.000	0.000
113	A	148	MET	0	-0.046	0.008	16.916	-0.001	-0.001	0.000	0.000	0.000
114	A	149	GLY	0	0.103	0.032	17.306	-0.006	-0.006	0.000	0.000	0.000
115	A	150	ASN	0	-0.023	-0.014	14.092	0.052	0.052	0.000	0.000	0.000
116	A	151	TRP	0	0.002	0.003	17.694	0.005	0.005	0.000	0.000	0.000
117	A	152	LEU	0	-0.061	-0.030	20.663	0.021	0.021	0.000	0.000	0.000
118	A	153	ASP	-1	-0.851	-0.922	21.915	-0.164	-0.164	0.000	0.000	0.000
119	A	154	LEU	0	-0.025	-0.038	20.823	0.014	0.014	0.000	0.000	0.000
120	A	155	THR	0	-0.007	0.002	25.039	0.011	0.011	0.000	0.000	0.000
121	A	156	ASN	0	-0.014	0.009	27.806	0.016	0.016	0.000	0.000	0.000
122	A	157	VAL	0	0.087	0.029	29.848	0.000	0.000	0.000	0.000	0.000
123	A	158	ASP	-1	-0.918	-0.960	32.520	-0.073	-0.073	0.000	0.000	0.000
124	A	159	ARG	1	0.800	0.895	28.756	0.096	0.096	0.000	0.000	0.000
125	A	160	MET	0	0.019	0.028	25.963	-0.003	-0.003	0.000	0.000	0.000
126	A	161	ASN	0	0.012	-0.006	29.751	0.004	0.004	0.000	0.000	0.000
127	A	162	GLU	-1	-0.920	-0.946	32.202	-0.081	-0.081	0.000	0.000	0.000
128	A	163	TYR	0	-0.012	-0.001	26.621	-0.001	-0.001	0.000	0.000	0.000
129	A	164	TYR	0	0.003	-0.025	24.049	-0.002	-0.002	0.000	0.000	0.000
130	A	165	PHE	0	0.040	0.011	29.709	0.006	0.006	0.000	0.000	0.000
131	A	166	LYS	1	0.855	0.931	33.321	0.056	0.056	0.000	0.000	0.000
132	A	167	VAL	0	0.024	-0.001	33.913	0.004	0.004	0.000	0.000	0.000
133	A	168	MET	0	-0.015	0.006	30.728	0.002	0.002	0.000	0.000	0.000
134	A	169	HIS	0	0.078	0.048	35.083	0.007	0.007	0.000	0.000	0.000
135	A	170	HIS	0	-0.078	-0.039	38.345	0.005	0.005	0.000	0.000	0.000
136	A	171	GLU	-1	-0.896	-0.970	36.469	-0.037	-0.037	0.000	0.000	0.000
137	A	172	PHE	0	-0.017	-0.016	33.951	0.003	0.003	0.000	0.000	0.000
138	A	173	ALA	0	0.024	0.016	39.923	0.003	0.003	0.000	0.000	0.000
139	A	174	HIS	0	0.051	0.021	42.225	0.002	0.002	0.000	0.000	0.000
140	A	175	ILE	0	-0.029	-0.004	39.065	0.003	0.003	0.000	0.000	0.000
141	A	176	LEU	0	-0.024	-0.016	43.506	0.002	0.002	0.000	0.000	0.000
142	A	177	HIS	0	-0.027	-0.029	45.876	0.001	0.001	0.000	0.000	0.000
143	A	178	GLN	0	-0.022	-0.001	44.253	0.001	0.001	0.000	0.000	0.000
144	A	179	LYS	1	0.880	0.959	43.664	0.026	0.026	0.000	0.000	0.000
145	A	180	LYS	1	0.872	0.949	48.932	0.023	0.023	0.000	0.000	0.000
146	A	181	ASN	0	0.038	0.049	51.289	-0.002	-0.002	0.000	0.000	0.000
147	A	182	TYR	0	-0.048	-0.027	50.664	0.000	0.000	0.000	0.000	0.000
148	A	183	PRO	0	-0.031	-0.029	53.529	0.001	0.001	0.000	0.000	0.000
149	A	184	VAL	0	0.078	0.030	56.723	-0.001	-0.001	0.000	0.000	0.000
150	A	185	ASP	-1	-0.923	-0.970	58.547	-0.018	-0.018	0.000	0.000	0.000
151	A	186	TYR	0	-0.017	-0.029	51.070	0.000	0.000	0.000	0.000	0.000
152	A	187	ASP	-1	-0.835	-0.910	55.039	-0.022	-0.022	0.000	0.000	0.000
153	A	188	LYS	1	0.884	0.937	56.931	0.017	0.017	0.000	0.000	0.000
154	A	189	ILE	0	-0.051	0.005	56.830	0.000	0.000	0.000	0.000	0.000
155	A	190	SER	0	0.023	0.012	55.703	0.000	0.000	0.000	0.000	0.000
156	A	191	ALA	0	-0.005	0.007	57.696	0.000	0.000	0.000	0.000	0.000
157	A	192	GLY	0	-0.018	-0.012	59.172	0.000	0.000	0.000	0.000	0.000
158	A	193	ASN	0	0.005	-0.001	56.376	0.000	0.000	0.000	0.000	0.000
159	A	194	TYR	0	-0.060	-0.048	51.714	0.000	0.000	0.000	0.000	0.000
160	A	195	THR	0	-0.035	-0.024	50.704	0.001	0.001	0.000	0.000	0.000
161	A	196	PRO	0	0.029	0.011	50.414	-0.001	-0.001	0.000	0.000	0.000
162	A	197	THR	0	-0.004	-0.002	49.096	-0.001	-0.001	0.000	0.000	0.000
163	A	198	GLY	0	0.012	-0.008	48.530	0.001	0.001	0.000	0.000	0.000
164	A	199	TRP	0	0.019	0.024	41.349	-0.001	-0.001	0.000	0.000	0.000
165	A	200	GLN	0	-0.001	-0.001	43.605	-0.001	-0.001	0.000	0.000	0.000
166	A	201	ASN	0	-0.064	-0.033	45.508	-0.003	-0.003	0.000	0.000	0.000
167	A	202	ARG	1	0.902	0.991	48.077	0.028	0.028	0.000	0.000	0.000
168	A	203	LYS	1	0.981	0.977	44.984	0.038	0.038	0.000	0.000	0.000
169	A	204	LEU	0	0.053	0.013	44.816	0.001	0.001	0.000	0.000	0.000
170	A	205	ALA	0	-0.013	-0.011	47.705	0.001	0.001	0.000	0.000	0.000
171	A	206	GLU	-1	-0.909	-0.952	50.745	-0.027	-0.027	0.000	0.000	0.000
172	A	207	VAL	0	-0.011	-0.015	48.467	0.001	0.001	0.000	0.000	0.000
173	A	208	ALA	0	0.043	0.041	50.216	0.001	0.001	0.000	0.000	0.000
174	A	209	PRO	0	-0.035	-0.014	51.937	0.001	0.001	0.000	0.000	0.000
175	A	210	LEU	0	-0.054	-0.024	54.373	0.001	0.001	0.000	0.000	0.000
176	A	211	GLY	0	0.010	-0.006	54.283	0.001	0.001	0.000	0.000	0.000
177	A	212	PHE	0	-0.049	0.003	49.679	0.000	0.000	0.000	0.000	0.000
178	A	213	VAL	0	0.048	0.010	46.033	-0.001	-0.001	0.000	0.000	0.000
179	A	214	THR	0	-0.026	-0.040	42.605	-0.001	-0.001	0.000	0.000	0.000
180	A	215	PRO	0	0.001	-0.016	43.953	0.001	0.001	0.000	0.000	0.000
181	A	216	TYR	0	0.030	0.024	41.870	0.002	0.002	0.000	0.000	0.000
182	A	217	ALA	0	0.031	0.050	44.946	0.002	0.002	0.000	0.000	0.000
183	A	218	GLY	0	0.047	0.018	47.353	0.002	0.002	0.000	0.000	0.000
184	A	219	SER	0	-0.050	-0.054	46.800	0.002	0.002	0.000	0.000	0.000
185	A	220	LYS	1	0.894	0.935	47.519	0.028	0.028	0.000	0.000	0.000
186	A	221	PRO	0	0.026	0.029	49.832	-0.001	-0.001	0.000	0.000	0.000
187	A	222	SER	0	0.017	-0.008	47.739	0.000	0.000	0.000	0.000	0.000
188	A	223	GLU	-1	-0.804	-0.908	44.265	-0.030	-0.030	0.000	0.000	0.000
189	A	224	ASP	-1	-0.797	-0.850	46.062	-0.031	-0.031	0.000	0.000	0.000
190	A	225	ILE	0	0.020	0.014	47.951	-0.001	-0.001	0.000	0.000	0.000
191	A	226	ALA	0	0.031	0.033	43.280	-0.001	-0.001	0.000	0.000	0.000
192	A	227	GLU	-1	-0.764	-0.860	41.721	-0.047	-0.047	0.000	0.000	0.000
193	A	228	VAL	0	-0.034	-0.010	44.380	-0.002	-0.002	0.000	0.000	0.000
194	A	229	THR	0	-0.011	-0.012	43.744	-0.001	-0.001	0.000	0.000	0.000
195	A	230	ALA	0	0.017	0.015	39.913	-0.002	-0.002	0.000	0.000	0.000
196	A	231	CYS	0	-0.078	-0.023	40.765	-0.003	-0.003	0.000	0.000	0.000
197	A	232	PHE	0	-0.025	-0.006	42.710	-0.001	-0.001	0.000	0.000	0.000
198	A	233	LEU	0	-0.048	-0.033	40.808	-0.001	-0.001	0.000	0.000	0.000
199	A	234	THR	0	-0.022	-0.012	37.103	-0.002	-0.002	0.000	0.000	0.000
200	A	235	TYR	0	-0.039	-0.032	38.901	-0.003	-0.003	0.000	0.000	0.000
201	A	236	PRO	0	0.060	0.034	39.003	0.003	0.003	0.000	0.000	0.000
202	A	237	GLU	-1	-0.921	-0.968	41.760	-0.041	-0.041	0.000	0.000	0.000
203	A	238	ALA	0	0.044	0.019	43.647	0.002	0.002	0.000	0.000	0.000
204	A	239	GLN	0	0.003	0.005	39.658	0.000	0.000	0.000	0.000	0.000
205	A	240	TRP	0	0.009	-0.004	43.910	0.001	0.001	0.000	0.000	0.000
206	A	241	GLU	-1	-0.859	-0.943	46.387	-0.035	-0.035	0.000	0.000	0.000
207	A	242	ASN	0	-0.017	0.002	45.719	0.003	0.003	0.000	0.000	0.000
208	A	243	VAL	0	-0.028	-0.010	45.951	0.002	0.002	0.000	0.000	0.000
209	A	244	MET	0	0.040	0.025	48.685	0.002	0.002	0.000	0.000	0.000
210	A	245	THR	0	-0.085	-0.048	51.273	0.002	0.002	0.000	0.000	0.000
211	A	246	LEU	0	-0.052	-0.032	48.001	0.001	0.001	0.000	0.000	0.000
212	A	247	ALA	0	0.000	0.009	52.274	0.001	0.001	0.000	0.000	0.000
213	A	248	GLY	0	0.007	0.002	54.203	0.002	0.002	0.000	0.000	0.000
214	A	249	GLU	-1	-0.955	-0.996	57.383	-0.023	-0.023	0.000	0.000	0.000
215	A	250	LYS	1	0.916	0.960	59.588	0.022	0.022	0.000	0.000	0.000
216	A	251	GLY	0	0.098	0.044	56.126	0.000	0.000	0.000	0.000	0.000
217	A	252	LYS	1	0.913	0.968	55.422	0.030	0.030	0.000	0.000	0.000
218	A	253	PRO	0	0.040	0.027	56.531	0.000	0.000	0.000	0.000	0.000
219	A	254	ILE	0	-0.053	-0.012	55.986	0.000	0.000	0.000	0.000	0.000
220	A	255	ILE	0	0.023	0.005	51.122	0.000	0.000	0.000	0.000	0.000
221	A	256	ASP	-1	-0.893	-0.944	53.761	-0.029	-0.029	0.000	0.000	0.000
222	A	257	GLN	0	-0.053	-0.028	55.788	0.001	0.001	0.000	0.000	0.000
223	A	258	LYS	1	0.794	0.878	52.572	0.028	0.028	0.000	0.000	0.000
224	A	259	LEU	0	0.021	0.012	49.448	0.000	0.000	0.000	0.000	0.000
225	A	260	ALA	0	-0.020	-0.007	52.545	0.000	0.000	0.000	0.000	0.000
226	A	261	MET	0	-0.040	-0.008	55.345	0.000	0.000	0.000	0.000	0.000
227	A	262	VAL	0	0.046	0.018	48.559	0.001	0.001	0.000	0.000	0.000
228	A	263	LYS	1	0.943	0.977	50.902	0.032	0.032	0.000	0.000	0.000
229	A	264	LYS	1	0.832	0.920	52.252	0.021	0.021	0.000	0.000	0.000
230	A	265	TYR	0	0.002	-0.015	48.800	0.000	0.000	0.000	0.000	0.000
231	A	266	MET	0	-0.004	-0.010	45.633	0.001	0.001	0.000	0.000	0.000
232	A	267	LYS	1	0.988	1.007	50.540	0.023	0.023	0.000	0.000	0.000
233	A	268	ASP	-1	-0.895	-0.958	53.187	-0.021	-0.021	0.000	0.000	0.000
234	A	269	SER	0	-0.068	-0.032	52.034	0.001	0.001	0.000	0.000	0.000
235	A	270	TRP	0	-0.055	-0.054	47.449	0.001	0.001	0.000	0.000	0.000
236	A	271	GLN	0	-0.047	0.002	49.305	-0.001	-0.001	0.000	0.000	0.000
237	A	272	VAL	0	0.044	0.028	45.966	-0.001	-0.001	0.000	0.000	0.000
238	A	273	ASP	-1	-0.901	-0.952	48.820	-0.031	-0.031	0.000	0.000	0.000
239	A	274	LEU	0	0.047	0.006	45.587	-0.002	-0.002	0.000	0.000	0.000
240	A	275	ASP	-1	-0.864	-0.933	46.357	-0.039	-0.039	0.000	0.000	0.000
241	A	276	LEU	0	-0.014	0.000	46.049	-0.002	-0.002	0.000	0.000	0.000
242	A	277	LEU	0	0.036	0.021	40.930	-0.002	-0.002	0.000	0.000	0.000
243	A	278	ARG	1	0.876	0.934	42.091	0.040	0.040	0.000	0.000	0.000
244	A	279	LYS	1	0.881	0.944	41.850	0.036	0.036	0.000	0.000	0.000
245	A	280	VAL	0	-0.006	0.005	39.848	-0.003	-0.003	0.000	0.000	0.000
246	A	281	ILE	0	0.042	0.023	36.737	-0.003	-0.003	0.000	0.000	0.000
247	A	282	ALA	0	-0.012	-0.003	37.046	-0.004	-0.004	0.000	0.000	0.000
248	A	283	ARG	1	0.739	0.864	37.624	0.050	0.050	0.000	0.000	0.000
249	A	284	ARG	1	0.817	0.912	34.708	0.054	0.054	0.000	0.000	0.000
250	A	285	THR	0	-0.026	-0.032	32.707	-0.005	-0.005	0.000	0.000	0.000
251	A	286	ASN	0	-0.037	-0.031	32.551	-0.009	-0.009	0.000	0.000	0.000
252	A	287	GLU	-1	-0.796	-0.878	33.172	-0.067	-0.067	0.000	0.000	0.000
253	A	288	ILE	0	-0.030	-0.011	27.127	-0.005	-0.005	0.000	0.000	0.000
254	A	289	SER	0	-0.067	-0.039	27.233	-0.005	-0.005	0.000	0.000	0.000
255	A	290	GLU	-1	-0.934	-0.964	28.050	-0.079	-0.079	0.000	0.000	0.000
256	A	291	LEU	0	-0.039	-0.011	26.910	0.003	0.003	0.000	0.000	0.000
257	A	292	ASP	-1	-0.826	-0.902	23.751	-0.130	-0.130	0.000	0.000	0.000
258	A	293	LEU	0	-0.078	-0.054	21.792	-0.003	-0.003	0.000	0.000	0.000
259	A	294	ASP	-1	-0.916	-0.950	18.750	-0.242	-0.242	0.000	0.000	0.000
260	A	295	HIS	1	0.804	0.888	18.550	0.127	0.127	0.000	0.000	0.000
261	A	296	ILE	0	-0.065	-0.019	17.610	0.001	0.001	0.000	0.000	0.000
262	A	297	TYR	-1	-0.975	-1.027	21.438	-0.077	-0.077	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ACE )