FMO DATABASE

FMODB ID: V5461

Calculation Name: 5DUD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DUD

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAV4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4391749.483933
FMO2-HF: Nuclear repulsion	4271904.749163
FMO2-HF: Total energy	-119844.734769
FMO2-MP2: Total energy	-120189.538

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.
-12.522	-7.403	15.949	-8.557	-12.511	-0.05

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 : -0.021 / q_NPA : -0.025

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	LYS	1	0.849	0.921	3.871	2.106	3.549	-0.015	-0.699	-0.729	0.002
4	A	4	ILE	0	0.014	0.002	5.692	-0.184	-0.184	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.069	-0.027	9.426	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.843	0.919	12.055	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.055	0.021	14.195	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.005	0.026	15.108	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.023	-0.014	18.716	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.009	-0.013	20.712	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.003	-0.004	14.554	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	0.012	15.325	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.040	10.778	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.007	-0.014	13.588	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.728	-0.818	15.080	0.248	0.248	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.030	0.005	17.177	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.013	0.011	20.081	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.814	0.893	18.843	-0.217	-0.217	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.054	-0.050	23.149	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.028	0.013	26.263	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.033	0.025	25.038	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.931	0.960	28.984	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.011	-0.024	31.625	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.028	-0.013	31.242	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.020	-0.002	32.557	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.030	-0.010	26.090	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.002	-0.018	26.786	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.023	0.033	24.731	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.016	0.001	21.663	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.097	0.059	19.946	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.023	-0.008	19.313	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.014	20.993	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.893	22.896	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.008	0.010	21.002	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.005	-0.004	22.375	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.025	0.023	21.231	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.003	0.020	16.481	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.881	0.943	17.924	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.005	0.000	19.687	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.017	-0.007	15.505	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.011	-0.026	14.185	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.010	0.002	15.850	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.052	-0.003	17.221	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.065	-0.018	12.000	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.003	0.012	13.560	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.064	-0.032	11.217	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.762	-0.884	14.870	0.108	0.108	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.009	0.003	16.904	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.035	-0.041	18.811	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.024	0.024	13.398	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.006	0.004	10.870	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.034	0.020	11.174	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.009	-0.010	10.326	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.749	-0.843	13.355	0.101	0.101	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.001	-0.002	14.645	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.030	-0.023	18.131	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.041	-0.040	21.826	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.045	0.018	19.875	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.081	-0.054	19.568	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.063	0.049	12.780	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.006	-0.010	12.569	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.008	0.013	8.707	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.724	-0.835	7.703	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.021	0.015	5.349	-0.482	-0.482	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.772	-0.852	1.915	-9.980	-12.098	11.166	-4.817	-4.231	-0.040
66	A	66	THR	0	-0.017	-0.013	2.659	-0.431	0.836	2.082	-0.736	-2.613	-0.002
67	A	67	ASP	-1	-0.857	-0.921	4.934	-0.631	-0.602	0.002	-0.039	0.008	0.000
68	A	68	GLY	0	-0.038	-0.025	7.355	0.233	0.233	0.000	0.000	0.000	0.000
69	A	69	TRP	0	-0.003	-0.003	9.277	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.004	-0.024	9.765	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.030	0.027	11.514	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.019	0.010	14.187	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.023	-0.036	16.778	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.015	0.011	19.922	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.006	-0.007	22.736	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.072	0.043	22.764	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.086	-0.042	20.677	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.865	-0.911	22.182	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.014	0.015	17.923	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.854	0.932	18.769	0.059	0.059	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.011	0.006	13.086	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.772	-0.877	14.462	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.841	-0.908	17.263	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.028	19.696	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.039	-0.011	20.249	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	-0.003	16.997	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.004	-0.005	20.363	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.031	-0.011	19.963	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.003	-0.008	19.950	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.010	-0.003	19.379	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.817	0.923	15.422	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	0.011	14.821	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.012	0.006	13.387	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.046	-0.015	6.027	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.945	0.966	10.256	0.125	0.125	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.002	0.004	7.033	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.011	-0.013	7.620	0.036	0.036	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.048	-0.016	9.572	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.813	0.869	9.825	0.149	0.149	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.004	0.014	12.016	0.057	0.057	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.066	-0.053	13.696	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.031	0.024	15.823	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.885	0.927	18.828	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.956	0.974	22.163	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.018	0.000	23.690	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.033	-0.027	26.141	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.012	-0.010	28.693	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.002	0.009	27.442	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.034	-0.004	26.452	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.867	0.932	21.875	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.022	0.006	19.336	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.028	-0.053	16.648	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	0.005	10.940	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.019	0.023	11.175	0.056	0.056	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.063	0.008	5.910	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.025	9.074	0.049	0.049	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.055	-0.027	8.204	0.047	0.047	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.019	0.028	9.167	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.049	-0.029	6.627	0.068	0.068	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.895	-0.937	6.101	0.281	0.281	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.032	0.004	7.536	0.252	0.252	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.048	0.014	10.191	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.043	0.023	13.880	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.017	-0.015	16.258	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.024	-0.014	19.133	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.031	0.019	20.336	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.040	-0.026	18.182	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	-0.006	13.057	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.045	-0.039	15.183	0.036	0.036	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.027	-0.027	15.863	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.785	-0.899	18.018	0.131	0.131	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.024	-0.025	19.647	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.895	0.955	22.743	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.050	-0.031	24.799	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.019	0.039	22.107	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.030	-0.024	19.854	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.014	0.007	16.519	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.019	-0.023	13.130	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.037	-0.011	10.355	0.092	0.092	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.863	-0.940	13.034	0.378	0.378	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.012	0.032	16.320	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.713	0.819	13.128	-0.498	-0.498	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.013	-0.012	16.826	0.027	0.027	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.027	-0.004	11.057	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.828	0.879	12.985	-0.425	-0.425	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.806	-0.911	12.819	0.182	0.182	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.003	0.009	10.715	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.762	-0.835	9.563	0.583	0.583	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.778	0.839	2.590	0.482	1.377	0.181	-0.435	-0.641	0.001
150	A	150	LEU	0	0.019	0.006	4.915	-0.512	-0.337	-0.001	-0.021	-0.153	0.000
151	A	151	PRO	0	0.023	0.017	2.540	0.447	2.226	0.628	-1.081	-1.325	-0.007
152	A	152	ILE	0	0.011	0.016	2.367	-2.817	-1.522	1.904	-0.684	-2.516	-0.004
153	A	153	GLY	0	0.036	0.032	3.949	-0.635	-0.400	0.003	-0.044	-0.194	0.000
154	A	154	LYS	1	0.821	0.884	4.682	-0.134	-0.015	-0.001	-0.001	-0.117	0.000
155	A	155	SER	0	0.030	0.009	7.871	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.842	0.910	10.323	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.931	0.974	9.955	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.764	-0.868	16.286	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.118	-0.087	15.600	0.020	0.020	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.043	0.031	17.884	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.832	-0.906	19.814	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.007	0.006	19.168	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.043	-0.024	20.113	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.062	0.036	20.812	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.064	-0.034	22.517	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.945	0.970	24.949	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.082	0.044	22.819	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.007	0.017	26.286	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.010	0.015	28.454	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.033	-0.017	25.030	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.014	-0.002	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.012	0.004	34.596	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.896	0.953	37.282	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.008	0.011	34.882	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.862	0.894	36.468	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.019	-0.023	38.777	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	0.012	41.107	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.022	0.005	43.485	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.059	-0.008	46.017	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.012	-0.025	43.939	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.719	-0.823	46.203	0.038	0.038	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.048	0.028	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.012	-0.003	49.604	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.712	-0.800	51.626	0.031	0.031	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.005	48.282	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.739	-0.835	52.964	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.855	0.881	54.443	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.025	0.019	55.191	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.024	-0.030	51.257	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.015	-0.010	50.345	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.793	-0.864	50.211	0.024	0.024	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.000	0.004	50.142	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.005	-0.002	42.111	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.005	-0.013	43.929	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.827	0.903	47.149	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.025	-0.006	47.041	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.038	-0.009	44.023	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.021	-0.004	41.431	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.046	-0.023	39.592	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.028	-0.001	32.373	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.005	-0.005	37.010	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.040	0.011	34.201	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.018	0.017	33.218	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.046	-0.012	32.436	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.009	-0.015	28.125	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.828	0.871	21.294	-0.162	-0.162	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.008	0.016	26.733	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.017	-0.003	29.601	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.023	-0.024	29.159	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.892	0.943	34.097	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.009	-0.003	36.882	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.039	0.030	39.899	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.043	0.005	42.838	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.015	0.007	46.008	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.001	-0.004	48.366	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.053	-0.029	45.871	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.897	0.930	50.032	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.785	0.884	50.557	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.043	-0.042	53.281	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.045	-0.035	54.352	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.843	-0.928	54.487	0.028	0.028	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.773	0.892	51.514	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.819	-0.915	49.292	0.038	0.038	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.103	-0.051	46.828	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.011	0.006	47.504	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.016	-0.019	42.386	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.867	0.957	41.188	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.037	0.008	38.624	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.102	-0.036	36.077	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.005	-0.007	33.381	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.017	-0.001	29.509	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.063	0.018	32.284	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.031	-0.015	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.014	-0.007	37.372	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.040	0.003	38.544	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.002	-0.005	41.616	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.015	-0.002	42.419	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.071	0.028	45.264	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.006	0.006	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.047	0.034	47.750	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.049	-0.034	43.417	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.011	0.013	41.505	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.025	-0.028	36.715	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.009	0.017	34.182	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.024	-0.001	33.548	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.009	0.002	28.530	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.035	-0.046	24.141	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.747	-0.865	24.334	0.151	0.151	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.038	-0.010	27.225	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.049	-0.017	30.852	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.017	0.013	31.743	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.011	-0.011	34.262	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.023	-0.001	37.789	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.049	0.023	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.022	0.028	40.768	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.020	0.020	44.315	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.806	0.847	41.759	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.022	0.023	43.904	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.036	0.011	42.556	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.039	-0.012	37.653	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.027	0.002	35.092	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.019	0.020	36.176	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.781	-0.878	30.572	0.070	0.070	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.003	0.012	31.320	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.755	-0.855	33.149	0.042	0.042	0.000	0.000	0.000	0.000
266	A	266	MET	0	0.002	0.005	30.197	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.016	-0.013	27.118	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.025	0.019	28.463	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.018	0.012	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.016	0.017	25.428	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.005	-0.012	24.011	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.011	0.013	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.039	-0.006	31.129	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.007	0.000	30.064	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.000	33.639	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLN	0	-0.004	0.013	35.390	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.012	-0.001	37.667	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.007	-0.005	35.606	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.008	-0.016	39.359	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.021	0.023	38.640	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.023	-0.014	42.267	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.000	0.004	43.336	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.071	-0.029	42.601	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.045	0.022	44.878	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.037	0.002	42.360	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.779	-0.874	42.889	0.031	0.031	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.804	-0.899	42.754	0.031	0.031	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.001	-0.004	39.514	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.028	-0.014	38.257	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.812	0.893	38.435	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.043	0.021	36.914	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.778	0.858	31.504	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.039	0.020	33.473	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.848	-0.911	34.123	0.036	0.036	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.056	-0.033	29.562	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.048	-0.036	29.621	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.911	0.938	29.672	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.019	-0.022	26.177	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.021	-0.026	24.652	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.919	-0.954	26.004	0.046	0.046	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.028	-0.026	28.058	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.049	-0.025	23.620	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.036	-0.005	23.614	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.024	-0.003	24.702	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.913	0.963	22.213	-0.029	-0.029	0.000	0.000	0.000	0.000

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