FMO DATABASE

FMODB ID: 3N22L

Calculation Name: 2Z2U-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q57705

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	287
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4438380.920588
FMO2-HF: Nuclear repulsion	4320160.528742
FMO2-HF: Total energy	-118220.391846
FMO2-MP2: Total energy	-118562.696039

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.
-2.38	1.27	5.452	-1.581	-7.518	-0.01

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 : -0.024 / 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	3	PRO	0	0.027	0.020	3.804	0.912	2.660	-0.019	-0.821	-0.907	0.001
4	A	4	GLU	-1	-0.869	-0.942	5.949	1.784	1.784	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.916	-0.959	8.267	0.154	0.154	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.016	0.001	8.563	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.082	0.034	5.949	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.942	0.968	8.577	-0.592	-0.592	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.032	-0.007	11.880	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.047	0.028	8.607	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.906	0.963	10.154	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.959	1.001	12.897	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.006	-0.008	15.131	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.789	0.874	15.922	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.001	-0.010	11.245	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.070	-0.019	11.703	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.005	-0.032	5.227	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.838	-0.892	6.422	0.329	0.329	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.080	0.045	3.132	0.135	-0.680	2.074	-0.270	-0.988	0.003
20	A	20	HIS	0	-0.003	-0.003	3.447	-1.727	-1.628	2.419	0.015	-2.532	-0.013
21	A	21	THR	0	0.021	0.016	4.284	-1.226	-1.239	0.038	0.111	-0.136	0.000
22	A	22	ALA	0	-0.023	-0.018	7.753	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.040	0.004	10.271	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.957	0.983	13.840	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.026	0.033	16.415	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.064	0.052	19.999	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.002	-0.003	22.523	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.013	-0.029	24.445	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.008	-0.014	23.612	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.983	1.004	26.204	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.974	0.978	28.176	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.899	0.992	29.867	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.081	-0.047	27.947	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.004	-0.019	30.956	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.908	-0.956	33.649	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.846	-0.868	34.794	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.923	0.971	32.499	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.019	-0.002	32.740	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.063	0.010	27.846	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.106	0.036	26.472	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.929	0.964	24.150	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.033	0.001	29.997	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.835	0.888	32.782	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.012	-0.006	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.024	-0.050	29.634	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.013	0.037	33.182	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.029	0.002	27.405	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.860	-0.951	30.379	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.000	-0.027	27.836	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.053	-0.053	26.720	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.829	0.933	26.500	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.003	0.014	22.822	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.006	0.009	17.837	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.035	-0.010	17.936	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.033	-0.024	13.909	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.004	-0.036	10.831	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.078	0.056	9.887	0.063	0.063	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.073	0.045	8.063	0.227	0.227	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.039	-0.017	6.329	-0.173	-0.173	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.028	-0.023	5.095	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.012	0.015	2.537	-0.574	0.390	0.452	-0.237	-1.179	0.000
62	A	62	CYS	0	-0.016	-0.022	9.470	0.079	0.079	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.085	0.065	13.272	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.022	0.018	16.163	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.003	-0.018	16.630	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	NME	0	0.019	0.027	18.735	0.005	0.005	0.000	0.000	0.000	0.000
67	A	81	ACE	0	-0.008	-0.017	11.556	0.007	0.007	0.000	0.000	0.000	0.000
68	A	82	SER	0	0.051	0.007	12.018	0.001	0.001	0.000	0.000	0.000	0.000
69	A	83	GLN	0	-0.022	0.000	12.379	0.005	0.005	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.055	-0.011	5.740	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.984	0.995	7.599	0.509	0.509	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.844	-0.935	6.878	-0.371	-0.371	0.000	0.000	0.000	0.000
73	A	87	PRO	0	-0.059	-0.018	2.891	-1.071	-0.279	0.446	-0.244	-0.993	-0.001
74	A	88	LYS	1	0.939	0.973	3.452	0.894	1.545	0.042	-0.123	-0.571	0.000
75	A	89	TRP	0	-0.006	-0.027	4.717	-0.242	-0.121	0.000	-0.006	-0.115	0.000
76	A	90	GLU	-1	-0.874	-0.961	4.728	-0.263	-0.160	0.000	-0.006	-0.097	0.000
77	A	91	GLU	-1	-0.857	-0.933	7.292	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	92	PRO	0	0.059	0.031	10.968	0.050	0.050	0.000	0.000	0.000	0.000
79	A	93	GLU	-1	-0.857	-0.952	13.226	0.002	0.002	0.000	0.000	0.000	0.000
80	A	94	VAL	0	-0.010	-0.003	9.248	0.010	0.010	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.039	-0.010	8.904	0.059	0.059	0.000	0.000	0.000	0.000
82	A	96	TYR	0	0.007	-0.014	10.956	0.021	0.021	0.000	0.000	0.000	0.000
83	A	97	GLU	-1	-0.881	-0.950	13.858	0.043	0.043	0.000	0.000	0.000	0.000
84	A	98	LYS	1	0.796	0.898	6.773	-0.304	-0.304	0.000	0.000	0.000	0.000
85	A	99	ILE	0	-0.015	-0.012	12.408	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	100	LEU	0	0.016	0.001	14.163	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	101	ALA	0	0.003	0.009	14.966	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	102	MET	0	-0.063	-0.021	9.753	0.003	0.003	0.000	0.000	0.000	0.000
89	A	103	HIS	0	0.007	0.000	14.815	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.921	0.962	17.933	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.985	0.997	15.166	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.056	-0.026	16.431	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	107	ILE	0	-0.021	-0.011	19.796	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	108	MET	0	0.031	0.016	21.643	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	109	GLY	0	-0.011	0.001	22.848	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	110	TYR	0	-0.045	-0.035	24.153	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.023	0.018	26.913	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	GLY	0	-0.029	-0.007	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	113	VAL	0	-0.023	-0.007	29.613	0.000	0.000	0.000	0.000	0.000	0.000
100	A	114	LEU	0	0.060	0.041	32.159	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	115	ASP	-1	-0.906	-0.940	33.670	0.027	0.027	0.000	0.000	0.000	0.000
102	A	116	ARG	1	0.872	0.932	34.345	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.053	-0.028	30.804	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	GLY	0	0.042	0.028	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	119	GLU	-1	-0.897	-0.986	34.346	0.021	0.021	0.000	0.000	0.000	0.000
106	A	120	LYS	1	0.902	0.964	34.283	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	121	LYS	1	0.880	0.898	32.427	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	122	PHE	0	0.023	0.019	27.170	0.002	0.002	0.000	0.000	0.000	0.000
109	A	123	LYS	1	0.965	0.989	29.086	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	124	GLU	-1	-0.863	-0.939	29.685	0.024	0.024	0.000	0.000	0.000	0.000
111	A	125	ALA	0	0.008	0.011	26.284	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.058	-0.023	24.513	0.005	0.005	0.000	0.000	0.000	0.000
113	A	127	GLU	-1	-0.978	-0.986	25.522	0.022	0.022	0.000	0.000	0.000	0.000
114	A	128	PRO	0	-0.031	-0.012	22.159	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	129	LYS	1	1.012	1.000	25.131	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	130	HIS	0	-0.009	-0.016	24.817	0.000	0.000	0.000	0.000	0.000	0.000
117	A	131	VAL	0	0.036	0.024	18.369	0.005	0.005	0.000	0.000	0.000	0.000
118	A	132	ALA	0	-0.033	-0.024	20.314	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	133	ILE	0	0.010	0.002	15.330	0.012	0.012	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.004	-0.022	17.515	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.125	-0.030	13.186	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	136	SER	0	-0.020	-0.035	11.775	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	137	GLY	0	0.026	0.060	11.765	0.026	0.026	0.000	0.000	0.000	0.000
124	A	138	GLU	-1	-0.725	-0.812	12.707	0.020	0.020	0.000	0.000	0.000	0.000
125	A	139	PRO	0	-0.037	-0.034	13.327	0.024	0.024	0.000	0.000	0.000	0.000
126	A	140	THR	0	-0.005	-0.046	14.139	0.012	0.012	0.000	0.000	0.000	0.000
127	A	141	LEU	0	-0.015	0.007	12.140	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	142	TYR	0	-0.087	-0.028	9.080	0.014	0.014	0.000	0.000	0.000	0.000
129	A	143	PRO	0	0.017	0.003	10.337	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	144	TYR	0	0.003	0.009	9.912	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	145	LEU	0	-0.018	-0.008	14.281	0.012	0.012	0.000	0.000	0.000	0.000
132	A	146	ASP	-1	-0.840	-0.941	15.867	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	147	GLU	-1	-0.891	-0.946	16.533	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	148	LEU	0	0.003	0.002	13.360	0.004	0.004	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.031	-0.016	16.788	0.003	0.003	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.949	0.977	19.959	0.007	0.007	0.000	0.000	0.000	0.000
137	A	151	ILE	0	0.007	0.014	16.626	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	152	PHE	0	0.000	-0.016	16.589	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	HIS	0	-0.030	0.015	21.334	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.932	0.981	23.307	0.002	0.002	0.000	0.000	0.000	0.000
141	A	155	ASN	0	-0.088	-0.043	21.643	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	156	GLY	0	-0.005	0.005	24.910	0.002	0.002	0.000	0.000	0.000	0.000
143	A	157	PHE	0	-0.047	-0.020	22.150	0.003	0.003	0.000	0.000	0.000	0.000
144	A	158	THR	0	0.031	0.044	25.369	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	159	THR	0	0.012	-0.059	21.452	0.004	0.004	0.000	0.000	0.000	0.000
146	A	160	PHE	0	-0.055	-0.022	22.515	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	161	VAL	0	0.023	0.014	18.677	0.009	0.009	0.000	0.000	0.000	0.000
148	A	162	VAL	0	-0.022	-0.007	19.752	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.013	-0.034	19.112	0.004	0.004	0.000	0.000	0.000	0.000
150	A	164	ASN	0	0.000	-0.013	17.854	0.000	0.000	0.000	0.000	0.000	0.000
151	A	165	GLY	0	0.058	0.007	21.355	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	166	ILE	0	-0.046	0.004	19.644	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.021	-0.014	17.061	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	168	THR	0	0.041	-0.003	21.502	0.004	0.004	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.888	-0.946	22.435	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	170	VAL	0	-0.023	-0.008	18.191	0.003	0.003	0.000	0.000	0.000	0.000
157	A	171	ILE	0	-0.031	-0.013	21.311	0.006	0.006	0.000	0.000	0.000	0.000
158	A	172	GLU	-1	-0.878	-0.962	23.626	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	173	LYS	1	0.912	0.971	23.119	0.032	0.032	0.000	0.000	0.000	0.000
160	A	174	ILE	0	-0.031	0.017	20.231	0.004	0.004	0.000	0.000	0.000	0.000
161	A	175	GLU	-1	-0.898	-0.964	23.204	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	176	PRO	0	-0.044	-0.021	22.969	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	THR	0	-0.041	-0.015	24.947	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	178	GLN	0	0.052	0.036	26.206	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	179	LEU	0	0.009	0.005	23.253	0.005	0.005	0.000	0.000	0.000	0.000
166	A	180	TYR	0	-0.136	-0.090	23.890	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	ILE	0	0.058	0.022	23.837	0.001	0.001	0.000	0.000	0.000	0.000
168	A	182	SER	0	-0.068	-0.033	22.393	0.001	0.001	0.000	0.000	0.000	0.000
169	A	183	LEU	0	0.031	0.012	24.716	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.864	-0.945	24.370	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	ALA	0	-0.025	-0.019	27.612	0.000	0.000	0.000	0.000	0.000	0.000
172	A	186	TYR	0	0.049	0.021	29.661	0.000	0.000	0.000	0.000	0.000	0.000
173	A	187	ASP	-1	-0.788	-0.860	32.186	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	188	LEU	0	0.050	0.015	30.910	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	189	ASP	-1	-0.905	-0.943	30.750	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	190	SER	0	-0.094	-0.085	31.280	0.000	0.000	0.000	0.000	0.000	0.000
177	A	191	TYR	0	-0.010	0.013	22.425	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	192	ARG	1	0.751	0.872	26.246	0.006	0.006	0.000	0.000	0.000	0.000
179	A	193	ARG	1	0.918	0.973	28.103	0.007	0.007	0.000	0.000	0.000	0.000
180	A	194	ILE	0	0.022	-0.002	27.746	0.001	0.001	0.000	0.000	0.000	0.000
181	A	195	CYS	0	-0.019	-0.035	21.628	0.001	0.001	0.000	0.000	0.000	0.000
182	A	196	GLY	0	-0.027	0.018	22.146	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	197	GLY	0	0.070	0.022	22.769	0.001	0.001	0.000	0.000	0.000	0.000
184	A	198	LYS	1	0.909	0.954	20.518	0.075	0.075	0.000	0.000	0.000	0.000
185	A	199	LYS	1	1.040	0.994	25.145	0.026	0.026	0.000	0.000	0.000	0.000
186	A	200	GLU	-1	-0.887	-0.925	24.553	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	201	TYR	0	0.020	-0.006	18.934	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	202	TRP	0	0.005	0.000	24.608	0.002	0.002	0.000	0.000	0.000	0.000
189	A	203	GLU	-1	-0.908	-0.961	27.521	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	204	SER	0	-0.013	0.009	24.815	0.000	0.000	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.044	-0.025	24.003	0.003	0.003	0.000	0.000	0.000	0.000
192	A	206	LEU	0	-0.024	-0.016	26.920	0.004	0.004	0.000	0.000	0.000	0.000
193	A	207	ASN	0	0.036	0.032	29.120	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	THR	0	0.015	-0.008	25.556	0.001	0.001	0.000	0.000	0.000	0.000
195	A	209	LEU	0	-0.048	-0.030	28.466	0.003	0.003	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.855	-0.915	30.940	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	211	ILE	0	0.007	0.016	29.870	0.001	0.001	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.041	-0.013	27.743	0.002	0.002	0.000	0.000	0.000	0.000
199	A	213	LYS	1	0.917	0.959	31.365	0.009	0.009	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.922	-0.962	32.889	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	215	LYS	1	0.809	0.931	26.246	0.003	0.003	0.000	0.000	0.000	0.000
202	A	216	LYS	1	0.933	0.958	29.055	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.768	0.849	30.552	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	218	THR	0	0.041	0.014	29.008	0.002	0.002	0.000	0.000	0.000	0.000
205	A	219	CYS	0	-0.038	-0.023	29.074	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ILE	0	0.040	0.046	28.441	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	ARG	1	0.819	0.902	23.357	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	222	THR	0	0.026	0.029	27.294	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	223	THR	0	-0.053	-0.020	25.563	0.003	0.003	0.000	0.000	0.000	0.000
210	A	224	LEU	0	-0.011	-0.011	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	225	ILE	0	-0.004	-0.023	26.623	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	ARG	1	0.912	0.893	31.250	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	227	GLY	0	-0.043	0.006	33.682	0.000	0.000	0.000	0.000	0.000	0.000
214	A	228	TYR	0	-0.105	-0.049	30.549	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	229	ASN	0	-0.037	-0.033	28.604	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	230	ASP	-1	-0.848	-0.919	32.919	0.006	0.006	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.851	-0.912	36.226	0.000	0.000	0.000	0.000	0.000	0.000
218	A	232	ILE	0	0.063	0.010	35.450	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.006	-0.011	37.560	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	234	LYS	1	0.885	0.960	36.829	0.002	0.002	0.000	0.000	0.000	0.000
221	A	235	PHE	0	-0.031	-0.025	30.945	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	236	VAL	0	-0.003	0.021	36.070	0.000	0.000	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.898	-0.942	38.455	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	238	LEU	0	-0.008	-0.003	32.262	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	239	TYR	0	-0.035	-0.034	32.221	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	GLU	-1	-0.767	-0.861	35.913	0.000	0.000	0.000	0.000	0.000	0.000
227	A	241	ARG	1	0.825	0.923	35.377	0.012	0.012	0.000	0.000	0.000	0.000
228	A	242	ALA	0	-0.083	-0.048	32.761	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.866	-0.930	34.596	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	244	VAL	0	-0.009	0.008	31.443	0.000	0.000	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.013	0.032	33.859	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	PHE	0	-0.033	-0.029	32.854	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	ILE	0	0.054	0.051	32.707	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	GLU	-1	-0.738	-0.860	28.480	0.020	0.020	0.000	0.000	0.000	0.000
235	A	249	LEU	0	0.017	0.033	30.661	0.000	0.000	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.932	0.952	25.499	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	251	SER	0	-0.019	-0.025	30.117	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	252	TYR	0	0.017	0.001	22.118	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	MET	0	-0.056	-0.034	25.954	0.001	0.001	0.000	0.000	0.000	0.000
240	A	254	NME	0	-0.004	0.012	22.536	0.002	0.002	0.000	0.000	0.000	0.000
241	A	265	ACE	0	-0.058	-0.040	33.109	0.001	0.001	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.837	-0.914	32.908	0.017	0.017	0.000	0.000	0.000	0.000
243	A	267	MET	0	-0.078	-0.024	30.232	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.043	0.027	32.347	0.001	0.001	0.000	0.000	0.000	0.000
245	A	269	GLN	0	-0.010	0.010	33.908	0.003	0.003	0.000	0.000	0.000	0.000
246	A	270	HIS	0	0.011	-0.020	36.385	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	271	ASP	-1	-0.807	-0.918	37.241	0.012	0.012	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.799	-0.853	37.803	0.011	0.011	0.000	0.000	0.000	0.000
249	A	273	ILE	0	-0.040	-0.014	33.486	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	274	LEU	0	-0.006	-0.010	37.006	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	275	LYS	1	0.948	0.966	40.010	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.016	-0.003	36.317	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	277	ALA	0	0.016	-0.001	38.152	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	278	LYS	1	0.913	0.967	39.487	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	279	MET	0	0.039	0.026	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	280	LEU	0	0.005	0.002	36.700	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	281	ASP	-1	-0.881	-0.941	41.148	0.004	0.004	0.000	0.000	0.000	0.000
258	A	282	GLU	-1	-0.999	-0.991	43.239	0.004	0.004	0.000	0.000	0.000	0.000
259	A	283	ASN	0	-0.110	-0.060	43.756	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	284	SER	0	-0.025	-0.020	41.216	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	285	SER	0	0.027	0.002	41.742	0.000	0.000	0.000	0.000	0.000	0.000
262	A	286	TYR	0	-0.089	-0.074	36.523	0.001	0.001	0.000	0.000	0.000	0.000
263	A	287	LYS	1	0.909	0.975	40.588	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	288	LEU	0	-0.050	-0.011	39.392	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	ILE	0	-0.054	-0.022	37.935	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	ASP	-1	-0.849	-0.918	37.317	0.015	0.015	0.000	0.000	0.000	0.000
267	A	291	ASP	-1	-0.865	-0.934	36.314	0.014	0.014	0.000	0.000	0.000	0.000
268	A	292	SER	0	-0.009	0.000	33.483	0.001	0.001	0.000	0.000	0.000	0.000
269	A	293	GLU	-1	-0.859	-0.931	34.468	0.022	0.022	0.000	0.000	0.000	0.000
270	A	294	ASP	-1	-0.894	-0.938	32.701	0.025	0.025	0.000	0.000	0.000	0.000
271	A	295	SER	0	-0.155	-0.097	29.443	0.002	0.002	0.000	0.000	0.000	0.000
272	A	296	ARG	1	0.909	0.967	30.361	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	297	VAL	0	-0.029	-0.024	30.371	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	ALA	0	0.068	0.027	32.727	0.000	0.000	0.000	0.000	0.000	0.000
275	A	299	LEU	0	-0.033	-0.019	33.763	0.000	0.000	0.000	0.000	0.000	0.000
276	A	300	LEU	0	0.019	0.003	35.587	0.000	0.000	0.000	0.000	0.000	0.000
277	A	301	GLN	0	-0.031	-0.040	36.600	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	ASN	0	0.014	0.029	38.141	0.000	0.000	0.000	0.000	0.000	0.000
279	A	303	GLU	-1	-0.978	-1.017	39.899	0.002	0.002	0.000	0.000	0.000	0.000
280	A	304	ASN	0	0.032	0.006	42.516	0.000	0.000	0.000	0.000	0.000	0.000
281	A	305	ARG	1	0.773	0.899	35.241	0.001	0.001	0.000	0.000	0.000	0.000
282	A	306	LYS	1	0.942	0.984	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	307	ILE	0	0.015	0.028	34.802	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	ASN	0	0.045	0.007	38.943	0.001	0.001	0.000	0.000	0.000	0.000
285	A	309	PRO	0	0.036	0.027	35.406	0.000	0.000	0.000	0.000	0.000	0.000
286	A	310	LYS	1	0.797	0.909	34.367	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	311	LEU	-1	-0.915	-0.944	29.701	0.013	0.013	0.000	0.000	0.000	0.000

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