FMO DATABASE

FMODB ID: V21M1

Calculation Name: 2IXN-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXN

Chain ID: A

ChEMBL ID:

UniProt ID: Q12461

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4761917.359175
FMO2-HF: Nuclear repulsion	4639519.490938
FMO2-HF: Total energy	-122397.868237
FMO2-MP2: Total energy	-122754.548011

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
6.387	4.837	10.361	-5.307	-3.504	-0.027

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.021

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	4	GLU	-1	-0.869	-0.967	3.811	-0.021	1.030	-0.007	-0.470	-0.574	-0.002
4	A	5	LYS	1	0.977	1.033	6.447	1.096	1.096	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.894	0.976	9.437	0.267	0.267	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.086	-0.049	13.300	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.068	0.040	15.793	0.025	0.025	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.027	-0.038	19.497	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.004	0.019	23.201	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.927	-0.975	26.537	-0.116	-0.116	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.834	-0.928	21.271	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.083	-0.037	22.991	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	LYS	1	1.013	1.020	25.040	0.096	0.096	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.042	-0.018	22.603	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.004	0.010	19.852	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.917	-0.933	23.753	-0.099	-0.099	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.930	-0.964	26.792	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.128	-0.113	22.016	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.047	0.000	22.451	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.012	-0.006	17.689	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.921	0.991	20.812	0.116	0.116	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.014	0.008	23.107	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.020	0.009	21.145	0.017	0.017	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.025	0.006	19.302	0.012	0.012	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.063	-0.055	22.316	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.860	0.945	25.684	0.058	0.058	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.058	0.028	22.183	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.027	0.009	23.347	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.027	-0.019	26.331	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.859	-0.917	28.002	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.038	0.005	25.038	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.037	-0.004	29.100	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.978	-1.009	31.747	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.072	-0.025	31.419	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.015	0.003	32.878	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.894	0.950	34.903	0.017	0.017	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.003	0.009	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.060	-0.011	37.056	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.809	-0.914	38.299	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.006	-0.034	36.144	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.044	-0.021	35.616	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.014	0.026	37.787	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.010	-0.013	34.045	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.888	0.954	33.884	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.857	-0.948	35.308	0.018	0.018	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.020	0.003	35.171	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.051	-0.032	31.776	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.047	-0.026	27.891	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.817	-0.936	26.905	0.055	0.055	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.008	-0.016	23.121	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.050	-0.014	24.164	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.053	-0.026	26.230	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.090	0.049	22.748	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.014	0.001	19.089	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.065	-0.026	22.766	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.062	-0.030	25.299	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.064	0.050	17.349	0.011	0.011	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.039	-0.024	21.537	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.012	-0.016	23.420	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.011	0.019	21.344	0.014	0.014	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.009	0.008	18.550	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.947	0.962	22.476	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.935	-0.983	25.383	0.081	0.081	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.048	-0.027	20.196	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.013	0.009	24.410	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.076	-0.040	26.357	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.878	0.961	24.356	-0.126	-0.126	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.026	-0.011	23.501	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.038	-0.011	28.271	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.030	0.005	31.284	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.052	-0.012	32.640	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.882	0.923	32.588	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.840	-0.904	34.598	0.028	0.028	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.024	-0.008	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.845	-0.921	37.308	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.003	-0.018	39.694	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.040	-0.029	40.625	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.821	0.936	31.902	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.067	0.008	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.047	0.046	30.028	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.795	0.921	29.992	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.020	-0.026	26.966	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.777	-0.877	25.804	0.051	0.051	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.016	0.003	21.302	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.832	0.900	21.457	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.863	-0.910	20.748	0.099	0.099	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.019	-0.021	21.347	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.083	-0.091	15.126	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.898	-0.960	16.925	0.172	0.172	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.979	-0.987	16.882	0.184	0.184	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.005	-0.005	15.374	0.032	0.032	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.055	0.002	13.261	0.035	0.035	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.885	0.979	12.203	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.088	-0.063	14.007	0.026	0.026	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.021	0.036	11.711	0.026	0.026	0.000	0.000	0.000	0.000
96	A	97	ARG	1	1.016	0.997	4.197	-2.198	-2.140	0.000	-0.016	-0.042	0.000
97	A	98	LYS	1	0.906	0.958	11.500	-0.261	-0.261	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.001	-0.011	14.925	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.033	0.040	12.094	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.983	0.999	13.485	-0.357	-0.357	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.141	-0.083	15.522	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.792	-0.913	18.735	0.095	0.095	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.047	-0.031	16.752	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.009	0.004	16.907	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.037	-0.022	18.399	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.058	-0.019	13.268	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.001	0.001	11.461	0.047	0.047	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.875	-0.957	9.057	0.595	0.595	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.907	-0.962	6.791	0.514	0.514	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.015	0.013	6.926	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.008	-0.011	8.920	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.979	-0.985	2.350	6.764	4.105	10.368	-4.821	-2.888	-0.025
113	A	114	GLN	0	0.041	0.033	4.929	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.011	0.004	7.230	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.065	-0.035	7.213	0.024	0.024	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.093	0.055	7.450	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.026	-0.037	9.260	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.056	-0.020	12.448	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.793	-0.908	10.432	0.313	0.313	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.890	-0.893	13.672	0.024	0.024	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.047	-0.026	15.421	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.005	-0.027	17.309	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.051	0.033	19.589	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.040	-0.016	19.155	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	LYS	1	1.049	1.032	16.971	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.858	0.924	19.957	0.026	0.026	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.865	0.918	20.924	0.032	0.032	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.037	0.017	23.611	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.821	-0.912	24.052	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.074	0.008	22.580	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.062	0.007	23.911	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.064	0.027	24.464	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.005	0.010	21.187	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.031	0.004	18.850	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.734	-0.863	19.958	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.037	-0.021	19.482	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.020	0.000	16.037	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.070	0.045	16.768	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.003	-0.004	18.421	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.051	-0.010	15.242	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.065	0.028	14.142	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.067	-0.040	15.645	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.015	-0.027	17.019	0.008	0.008	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.062	0.033	14.483	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.008	-0.011	15.399	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.058	-0.022	17.021	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.067	-0.016	16.291	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.008	0.000	10.862	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.038	-0.013	16.899	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.023	0.004	17.804	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.004	0.013	20.405	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.045	0.024	23.216	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.048	0.013	25.648	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.028	-0.016	27.578	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.045	-0.042	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.784	-0.862	26.314	0.020	0.020	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.006	-0.030	28.187	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.003	0.005	29.085	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.036	0.012	29.954	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.042	0.030	22.907	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.005	0.011	26.669	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.026	-0.030	29.019	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.896	0.960	29.308	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.037	0.014	23.048	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.013	0.002	24.696	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.010	-0.002	26.541	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.933	-0.956	26.923	0.041	0.041	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.016	0.003	21.193	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.008	0.005	25.603	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.925	0.962	28.311	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.043	-0.015	24.295	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.008	0.035	22.358	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.921	0.958	27.133	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.041	-0.012	29.195	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.007	-0.007	23.626	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.816	-0.929	28.034	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.040	-0.022	30.001	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.840	0.938	29.283	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.003	-0.022	26.492	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	TRP	0	-0.021	-0.009	30.261	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.006	0.009	25.317	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.873	-0.917	28.582	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.036	0.024	28.307	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.018	0.004	25.416	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.008	-0.010	27.402	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.054	-0.014	26.449	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.062	-0.045	28.125	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	GLY	0	-0.019	-0.011	31.686	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.047	0.021	35.139	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	TRP	0	-0.030	-0.023	36.958	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.036	0.026	33.795	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.042	-0.031	33.318	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.790	-0.842	32.444	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.877	-0.931	32.706	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.104	-0.095	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.089	-0.057	26.467	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.018	-0.021	28.274	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.042	-0.043	24.966	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.010	0.007	28.723	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.024	0.019	31.686	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.003	-0.009	30.269	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.073	0.026	26.933	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.008	0.000	32.863	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.051	-0.028	35.907	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	-0.015	-0.009	34.537	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.007	0.012	35.888	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.053	-0.022	38.350	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.064	-0.055	39.964	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.011	-0.018	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	HIS	0	0.001	0.039	44.928	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LYN	0	-0.002	-0.008	46.817	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.027	-0.025	49.419	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.018	0.028	44.964	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.886	0.932	47.603	0.007	0.007	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.048	0.040	44.395	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.049	0.013	45.793	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.036	-0.029	47.079	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.040	-0.009	42.526	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.017	-0.011	45.663	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.037	-0.004	48.584	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ASN	0	0.054	-0.003	48.381	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.871	-0.923	48.563	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.049	-0.021	48.002	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.030	-0.011	43.483	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.945	-0.981	44.412	0.008	0.008	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.031	0.011	45.616	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.019	-0.043	43.385	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.020	0.031	41.009	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.001	-0.001	38.673	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.825	0.911	38.848	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.069	0.033	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.058	0.039	32.194	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.015	-0.008	36.113	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.004	-0.014	37.946	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.035	0.041	37.497	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	CYS	0	-0.068	-0.021	34.425	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.063	0.039	36.911	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.007	0.003	40.372	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.042	-0.041	34.235	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.007	0.008	36.886	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.020	-0.038	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.870	0.949	39.899	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.063	0.022	38.129	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.876	0.976	41.578	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.041	0.020	44.261	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.061	-0.045	47.102	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.001	0.033	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.025	-0.018	47.714	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.036	0.020	41.923	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.899	0.975	43.970	0.014	0.014	0.000	0.000	0.000	0.000
251	A	252	TRP	0	-0.048	-0.035	44.316	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	HIS	0	-0.046	-0.009	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	SER	0	0.029	-0.036	38.131	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.020	-0.003	40.753	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	MET	0	-0.006	0.018	37.687	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.031	0.020	37.533	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.872	-0.959	40.841	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.825	-0.878	43.378	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.079	-0.033	39.513	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.091	-0.081	42.975	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.034	0.013	45.514	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.051	-0.010	43.734	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.945	0.949	46.930	0.015	0.015	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.005	-0.001	46.276	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	TRP	0	0.115	0.056	40.930	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.042	0.009	41.663	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.919	0.970	41.701	0.023	0.023	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.002	0.011	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.033	0.011	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.911	-0.961	36.493	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.056	-0.024	37.037	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	MET	0	0.030	0.014	33.656	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.063	0.040	31.695	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.890	0.961	32.196	0.033	0.033	0.000	0.000	0.000	0.000
275	A	276	MET	0	0.016	0.009	33.235	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.091	0.055	24.492	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.897	0.937	28.604	0.049	0.049	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.008	-0.018	28.799	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.914	-0.982	30.283	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.022	-0.012	24.483	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.067	-0.028	22.712	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	283	SER	0	0.057	0.042	25.247	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.936	0.993	25.998	0.067	0.067	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.066	0.030	23.433	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.027	-0.022	23.282	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.041	0.032	21.737	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	MET	0	0.056	0.025	20.554	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	289	GLN	0	-0.090	-0.046	18.875	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	290	HIS	0	-0.097	-0.068	16.962	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.002	0.006	16.071	0.018	0.018	0.000	0.000	0.000	0.000
291	A	292	TYR	0	0.033	0.002	9.793	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	293	PHE	0	-0.059	-0.034	12.154	0.038	0.038	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.056	0.034	9.034	-0.125	-0.125	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.948	-0.991	9.146	-0.178	-0.178	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.025	0.026	10.298	0.050	0.050	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.083	-0.044	12.934	0.051	0.051	0.000	0.000	0.000	0.000
297	A	298	PRO	0	0.051	0.039	13.988	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	299	CYS	0	-0.002	-0.018	14.410	0.051	0.051	0.000	0.000	0.000	0.000
299	A	300	NME	0	-0.017	0.017	13.465	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )