FMO DATABASE

FMODB ID: 59KNZ

Calculation Name: 1CFR-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CFR

Chain ID: A

ChEMBL ID:

UniProt ID: P56200

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	284
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3942790.432815
FMO2-HF: Nuclear repulsion	3831421.11776
FMO2-HF: Total energy	-111369.315056
FMO2-MP2: Total energy	-111695.761403

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:1:MET )

Summations of interaction energy for fragment #1(A:1:MET )

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.
-1.37	1.055	3.189	-1.801	-3.811	-0.004

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.032

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	3	ILE	0	0.005	-0.003	3.797	-0.178	1.443	-0.018	-0.773	-0.830	0.002
4	A	4	ILE	0	-0.020	0.010	6.427	0.651	0.651	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.014	0.000	6.668	0.036	0.036	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.941	0.988	8.555	-0.234	-0.234	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.049	0.014	12.016	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.013	0.001	14.230	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.921	-0.959	16.337	0.141	0.141	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.046	-0.022	19.123	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.011	-0.020	17.784	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.958	16.955	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.059	0.041	10.447	0.054	0.054	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.042	-0.020	10.811	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.020	0.000	10.254	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.028	-0.014	4.379	0.436	0.547	0.000	-0.007	-0.103	0.000
17	A	17	SER	0	-0.054	-0.046	7.655	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.094	0.043	7.893	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.026	0.014	2.065	-0.569	-0.360	3.136	-0.916	-2.428	-0.006
20	A	20	ALA	0	0.020	0.006	5.743	-0.350	-0.350	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.015	0.005	8.203	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.047	0.017	7.198	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.028	-0.005	5.955	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.010	-0.006	7.908	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.004	-0.010	11.350	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.024	-0.026	10.269	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.057	-0.023	11.743	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.057	-0.014	14.661	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.832	-0.915	17.626	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.015	-0.019	16.863	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.002	0.002	20.592	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.047	-0.021	23.624	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.099	-0.031	20.985	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.949	-0.971	23.222	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.068	-0.007	21.895	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.040	-0.041	21.664	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.963	0.982	22.519	0.075	0.075	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.032	0.040	16.913	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.016	-0.003	17.650	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.023	-0.035	18.456	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.036	0.032	18.577	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	-0.016	11.956	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.828	0.913	14.750	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.913	-0.953	16.827	-0.157	-0.157	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.000	0.011	9.078	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.004	-0.016	10.986	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.004	-0.012	13.459	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.899	-0.943	15.062	-0.271	-0.271	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.910	-0.969	9.690	-0.752	-0.752	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.003	-0.018	13.125	0.065	0.065	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.040	-0.013	14.702	0.060	0.060	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.858	0.950	11.494	0.648	0.648	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.046	-0.027	10.742	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.014	0.025	14.290	0.056	0.056	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.008	-0.006	15.669	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.843	0.904	16.737	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.073	0.045	13.707	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.040	-0.024	17.337	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.793	-0.922	19.014	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.008	0.013	21.096	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.013	0.007	15.352	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.045	0.034	16.243	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.093	-0.052	17.919	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.923	0.967	13.376	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.004	-0.006	13.861	0.022	0.022	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.028	0.004	16.130	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.031	0.002	18.866	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.812	-0.902	14.959	0.209	0.209	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.011	-0.016	12.287	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.058	-0.037	16.760	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.865	-0.941	19.584	0.113	0.113	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.045	-0.046	12.005	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.060	-0.020	17.485	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.006	-0.008	19.292	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.016	-0.010	20.235	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.001	-0.002	14.914	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.858	0.920	19.331	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.013	-0.005	22.534	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.001	-0.001	20.622	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.808	-0.906	20.677	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.035	0.029	23.719	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.041	-0.028	25.701	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.086	-0.047	21.777	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.944	-0.979	25.933	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.037	0.001	28.892	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.942	-0.970	31.561	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.003	0.002	31.745	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.066	-0.042	32.994	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.014	0.006	32.397	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.035	0.034	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.009	25.358	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.006	0.012	23.476	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.905	0.961	17.917	-0.197	-0.197	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.056	-0.015	22.602	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.012	0.022	20.950	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.046	0.008	19.976	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.048	0.003	23.658	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.105	-0.037	23.341	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.011	-0.018	22.303	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.010	0.010	24.478	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.806	-0.883	26.453	0.071	0.071	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.035	0.016	29.368	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.021	-0.011	30.214	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.049	-0.028	30.065	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.023	0.022	27.838	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.054	-0.017	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.974	0.993	34.842	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.052	0.001	35.965	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.096	-0.032	37.718	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.021	0.009	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.045	0.018	36.220	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.923	-0.959	38.182	0.051	0.051	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.009	0.008	40.631	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.009	-0.008	37.797	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.024	-0.012	33.915	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.780	-0.873	40.033	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.042	-0.019	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.910	0.946	35.484	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.008	0.009	41.380	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.905	0.932	43.325	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.015	0.002	42.833	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.025	0.003	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.004	-0.003	44.142	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.116	-0.056	47.454	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.046	-0.017	45.883	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.025	-0.004	43.867	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.002	-0.007	38.830	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.041	0.017	38.184	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.041	-0.018	33.552	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.024	0.003	33.092	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.065	-0.044	29.868	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.048	-0.044	26.117	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.004	0.007	27.879	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.767	-0.872	24.550	0.085	0.085	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.032	-0.013	22.083	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.023	-0.004	26.588	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.058	-0.025	28.458	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.012	0.001	28.388	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.870	-0.935	31.720	0.026	0.026	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.012	0.003	29.230	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.896	0.944	32.705	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.001	0.007	35.494	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.831	0.909	26.683	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.926	0.962	29.656	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.875	-0.948	29.079	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.843	-0.906	26.496	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.010	-0.006	24.952	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.911	0.956	24.128	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.067	-0.036	24.245	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.093	-0.028	20.711	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.039	-0.029	19.587	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.984	1.001	20.584	0.026	0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.956	-0.981	16.209	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.066	-0.019	16.424	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.013	-0.006	16.714	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.031	-0.024	16.095	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.008	-0.006	15.909	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.033	0.010	15.047	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.014	0.012	11.205	0.052	0.052	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.036	0.002	8.654	0.021	0.021	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.027	-0.009	3.798	-0.430	0.054	0.071	-0.105	-0.450	0.000
162	A	162	SER	0	0.010	-0.007	7.498	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.037	0.037	9.684	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.002	0.009	10.279	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.033	-0.017	9.970	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.852	-0.925	12.590	0.098	0.098	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.026	-0.009	15.445	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.820	-0.903	14.806	0.280	0.280	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.099	-0.077	15.149	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.067	0.056	18.301	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.003	-0.011	20.076	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.890	0.956	18.094	-0.204	-0.204	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.036	-0.010	22.628	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.042	-0.031	25.009	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.026	0.014	25.438	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.882	-0.941	29.247	0.049	0.049	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.078	-0.070	31.199	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.036	-0.022	33.257	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.837	-0.920	35.379	0.034	0.034	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.049	-0.030	38.336	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.924	-0.980	39.956	0.029	0.029	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.030	-0.011	35.363	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.022	0.026	32.735	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.954	0.984	34.755	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.051	-0.045	34.245	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.039	0.033	30.872	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.005	-0.004	27.693	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.002	-0.001	28.129	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.038	-0.023	24.253	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.902	0.944	25.965	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.042	0.034	22.490	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.025	0.019	25.618	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.051	0.038	29.073	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.920	0.952	27.398	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.007	-0.005	33.285	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.782	-0.912	30.558	0.036	0.036	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.850	0.928	25.877	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.902	0.956	31.885	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.024	0.016	35.105	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.012	-0.010	28.716	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.039	0.021	30.146	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.016	0.025	33.880	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.000	-0.008	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.725	-0.817	30.658	0.064	0.064	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.047	0.022	35.153	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.019	-0.032	37.060	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.037	-0.001	35.937	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.029	0.019	34.108	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.786	0.870	37.747	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.016	0.027	41.149	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.010	-0.015	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.066	0.036	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.033	0.005	41.518	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.017	0.009	43.485	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.019	-0.004	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.001	0.027	44.096	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.052	-0.031	46.520	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.756	0.873	45.614	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.011	-0.020	45.052	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.051	0.000	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.016	0.011	46.752	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.016	-0.033	49.576	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.062	-0.025	50.879	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.035	0.034	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.002	-0.015	42.323	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.012	0.012	43.247	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.014	0.005	37.702	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.855	0.930	37.451	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.037	-0.065	32.017	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.020	0.009	33.147	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.024	0.013	31.966	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.030	0.015	29.085	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.017	0.013	28.374	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.054	-0.026	25.146	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.030	-0.029	28.324	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.004	0.013	31.864	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.034	0.010	34.936	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.023	-0.009	38.368	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.005	-0.006	40.095	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.831	-0.924	35.965	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.033	0.003	38.468	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.035	0.002	40.686	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.013	-0.008	40.669	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.001	0.001	35.163	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.912	0.964	39.262	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.003	0.025	41.883	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	-0.008	43.493	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.029	0.014	43.186	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.004	-0.033	43.785	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	HIS	0	0.054	0.028	44.817	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.025	0.010	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.043	-0.008	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.069	-0.039	51.147	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.879	-0.946	52.139	0.020	0.020	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.006	0.003	53.671	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.901	0.942	55.226	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.007	0.024	50.867	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.009	-0.009	50.766	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.019	0.009	49.975	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.021	0.013	44.143	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.035	-0.014	42.428	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.003	0.008	39.591	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.012	0.002	36.273	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.864	-0.922	38.655	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.858	-0.933	37.610	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.042	-0.016	34.612	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.026	0.005	32.352	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.859	0.932	31.211	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.018	-0.009	26.258	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.022	0.001	26.325	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.036	0.020	25.430	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.144	0.070	23.370	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.056	0.029	25.936	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.832	-0.902	28.883	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.026	-0.009	24.828	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.781	-0.873	28.260	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.046	-0.019	30.369	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	CYS	0	-0.046	-0.010	30.931	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.032	0.002	27.376	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.035	-0.029	31.934	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.115	-0.053	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.022	-0.002	33.369	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.089	-0.030	31.285	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	NME	0	-0.033	-0.013	35.859	-0.002	-0.002	0.000	0.000	0.000	0.000

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