FMO DATABASE

FMODB ID: LNK19

Calculation Name: 1P74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P74

Chain ID: A

ChEMBL ID:

UniProt ID: P43876

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3599321.826142
FMO2-HF: Nuclear repulsion	3494641.875183
FMO2-HF: Total energy	-104679.950958
FMO2-MP2: Total energy	-104984.405479

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.
-11.047	-6.84	8.702	-3.476	-9.432	-0.02

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 : -0.011 / 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	LEU	0	0.037	0.016	3.805	0.127	1.882	-0.008	-0.769	-0.978	0.005
4	A	4	TYR	0	0.016	0.008	5.468	0.715	0.715	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.027	0.004	8.660	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.066	0.010	11.450	0.143	0.143	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.064	0.013	14.169	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.009	-0.020	17.497	0.060	0.060	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.068	0.001	20.811	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.087	0.023	23.431	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.024	0.001	17.383	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.012	0.014	18.703	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.005	-0.009	19.740	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.023	-0.011	17.238	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.940	0.963	16.899	0.120	0.120	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.018	0.010	14.731	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.052	0.027	11.095	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.014	0.004	10.609	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.008	-0.011	12.397	0.069	0.069	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.033	0.004	10.206	0.145	0.145	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.001	-0.004	6.058	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.878	0.940	8.222	0.087	0.087	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.016	-0.002	10.958	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.036	0.013	6.365	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.010	0.005	8.095	0.341	0.341	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.036	-0.017	8.810	0.110	0.110	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.019	-0.013	11.106	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.020	-0.005	9.051	0.073	0.073	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.021	-0.001	7.590	0.325	0.325	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.006	-0.007	2.421	-0.977	-2.223	4.927	-0.877	-2.804	0.002
31	A	31	MET	0	-0.018	0.000	2.931	-2.022	-0.295	2.140	-1.317	-2.550	-0.014
32	A	32	GLU	-1	-0.916	-0.947	2.228	-9.502	-7.620	1.640	-0.493	-3.029	-0.013
33	A	33	TYR	0	-0.017	-0.039	4.103	0.109	0.198	0.003	-0.020	-0.071	0.000
34	A	34	ILE	0	0.031	0.010	7.333	0.165	0.165	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.033	-0.015	9.840	0.101	0.101	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.916	0.973	11.321	1.209	1.209	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.037	-0.026	15.376	0.063	0.063	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.015	0.019	19.113	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.823	-0.916	20.761	-0.307	-0.307	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.018	-0.033	23.922	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.905	-0.936	26.934	-0.238	-0.238	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.046	-0.029	24.410	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.002	0.007	19.310	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.727	-0.837	20.830	-0.384	-0.384	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.030	0.011	21.482	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.007	-0.006	18.464	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.047	-0.018	16.288	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.042	0.007	16.472	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.041	0.036	17.161	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.014	-0.001	10.138	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.026	-0.026	12.306	-0.186	-0.186	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.936	-0.962	13.016	-0.761	-0.761	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.967	-0.977	10.946	-1.395	-1.395	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.006	-0.017	8.494	-0.300	-0.300	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.036	0.002	8.331	-0.320	-0.320	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.945	0.972	7.601	1.198	1.198	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.010	0.004	9.974	0.313	0.313	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.030	-0.007	11.298	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.040	-0.032	13.603	0.100	0.100	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.011	0.012	16.569	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.044	-0.027	19.673	0.051	0.051	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.026	0.036	22.438	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.003	-0.022	24.487	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.057	-0.017	21.711	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.865	0.948	23.800	0.188	0.188	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.923	-0.967	24.910	-0.185	-0.185	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.782	0.841	25.546	0.298	0.298	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.011	0.000	21.241	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.012	-0.024	23.116	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.033	-0.017	25.190	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.018	0.001	22.029	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.100	-0.036	22.538	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.827	-0.889	22.089	-0.306	-0.306	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.846	-0.907	22.775	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.037	-0.005	23.966	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.043	-0.028	24.503	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.052	0.011	26.414	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.856	0.897	24.030	0.071	0.071	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.020	0.007	25.345	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.958	0.984	27.440	0.128	0.128	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.019	-0.005	30.664	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.015	0.004	29.279	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.870	-0.924	30.915	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.037	0.010	27.253	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.077	-0.003	22.759	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.021	0.021	21.581	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.011	-0.011	16.840	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.059	0.035	16.935	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.866	0.924	13.572	0.097	0.097	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.891	0.950	11.120	1.247	1.247	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.066	-0.036	13.591	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.910	-0.972	12.694	-0.385	-0.385	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.868	-0.935	15.115	-0.294	-0.294	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.021	0.003	16.585	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.789	0.922	17.620	0.172	0.172	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.005	-0.006	17.064	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.036	-0.024	18.666	0.061	0.061	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.019	0.011	19.382	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.754	-0.848	21.349	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.034	-0.046	22.481	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.023	0.000	20.244	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.784	-0.895	23.391	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.087	0.046	25.229	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.017	0.008	23.232	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.024	0.029	24.107	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.017	-0.015	24.720	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.001	-0.007	28.222	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.017	-0.002	24.001	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.762	-0.844	26.472	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.026	0.013	27.802	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.022	-0.010	29.339	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.839	0.917	26.230	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.046	-0.031	29.762	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.057	-0.023	32.677	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.036	-0.009	34.592	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.003	0.009	32.510	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.914	0.959	36.152	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.031	0.017	38.910	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.033	-0.024	40.620	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.008	0.001	38.214	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.001	0.010	42.646	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.016	-0.022	37.890	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.004	0.017	41.328	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.031	-0.015	36.386	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.020	0.003	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.009	0.004	38.451	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.012	0.004	36.846	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.051	0.007	36.151	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.016	-0.009	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.006	-0.001	30.965	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.033	0.006	30.269	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.886	0.954	32.150	0.141	0.141	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.010	0.000	29.408	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.001	-0.021	29.361	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.005	0.012	31.407	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.037	0.030	30.976	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.015	-0.006	29.298	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.024	0.017	32.071	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.018	-0.001	34.735	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.020	-0.030	32.041	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.053	-0.004	33.907	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.017	-0.012	35.942	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.043	-0.024	36.730	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.011	0.006	39.769	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.007	-0.013	37.780	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.038	0.031	42.061	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.021	-0.018	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.070	0.045	42.731	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.012	-0.021	40.437	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.941	0.978	43.838	0.057	0.057	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.018	-0.030	43.843	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.042	0.028	45.763	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.010	-0.015	46.148	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.936	0.941	40.715	0.093	0.093	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.028	0.006	41.153	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.955	0.984	42.865	0.058	0.058	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.797	-0.876	42.259	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.038	-0.020	37.326	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.008	-0.007	40.635	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.906	-0.948	43.084	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.788	0.897	34.427	0.108	0.108	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.031	-0.050	34.323	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.004	0.003	39.858	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.030	-0.017	40.621	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.059	-0.033	36.801	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.029	0.019	39.531	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.032	-0.003	41.921	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.028	0.013	39.791	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.013	0.026	43.752	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.036	-0.014	44.722	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	-0.011	46.058	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.021	-0.041	47.323	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.058	-0.024	44.001	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.834	-0.891	48.672	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.050	-0.037	51.230	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.043	-0.021	46.795	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.029	0.021	48.975	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.032	0.018	50.680	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.053	-0.032	48.166	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.041	0.022	47.324	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.035	-0.036	43.898	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.845	-0.926	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.032	-0.019	35.672	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.022	0.027	39.882	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.006	-0.018	34.358	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.031	-0.013	35.350	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.018	-0.039	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.045	-0.017	34.622	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.014	-0.005	32.289	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.031	-0.021	33.436	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.048	0.017	34.263	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.003	0.018	36.402	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.000	-0.006	39.578	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.011	0.000	40.903	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.020	37.537	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.021	-0.002	36.737	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.007	-0.006	39.379	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.003	-0.004	42.199	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.033	-0.015	43.097	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.824	-0.914	46.013	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.044	0.007	48.327	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.923	-0.968	49.401	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.058	-0.015	46.104	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.020	-0.018	43.123	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.900	0.936	46.141	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.006	0.020	47.885	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.012	0.010	44.284	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.014	-0.003	43.611	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.000	0.002	38.560	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.031	0.001	38.581	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.018	-0.031	28.601	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.795	-0.870	33.324	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.013	0.012	30.128	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.023	0.005	28.397	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.027	0.008	23.115	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.001	-0.009	28.913	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.935	0.954	24.546	0.145	0.145	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.044	0.025	28.137	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.029	-0.005	30.214	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.794	-0.863	32.505	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.065	-0.069	32.242	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.060	0.011	34.949	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.035	0.025	36.979	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.054	0.025	34.588	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.000	0.007	38.010	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.008	0.013	40.247	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.010	-0.006	40.579	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.849	0.903	36.490	0.019	0.019	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.043	-0.029	42.898	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.024	0.001	45.604	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.036	-0.017	46.318	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.100	-0.039	43.699	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.043	-0.004	41.403	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.079	-0.029	39.191	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.006	-0.015	36.525	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.006	-0.005	31.117	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.883	-0.925	28.456	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.103	0.045	28.349	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.055	-0.041	20.428	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.037	0.000	23.418	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.016	0.026	23.647	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.059	-0.022	20.220	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.013	-0.016	18.004	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.029	0.028	18.958	0.013	0.013	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.025	-0.008	20.601	0.018	0.018	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.031	0.002	15.724	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.026	0.004	15.997	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.004	-0.015	17.192	0.029	0.029	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.040	-0.020	16.226	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.016	0.007	9.435	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.024	0.002	13.955	0.054	0.054	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.020	0.016	16.288	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.066	-0.053	11.247	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.803	0.863	6.112	-0.725	-0.725	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.024	0.018	12.189	0.083	0.083	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.019	-0.012	13.573	0.017	0.017	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.026	-0.009	16.057	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.013	0.007	14.449	0.018	0.018	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.826	-0.883	16.700	0.174	0.174	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.007	-0.005	18.857	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.039	0.008	20.325	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.018	-0.034	20.168	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.011	-0.017	15.840	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.017	-0.001	18.646	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.811	-0.914	21.617	0.057	0.057	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.043	0.001	16.788	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.037	-0.030	17.333	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.878	0.939	20.798	-0.056	-0.056	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.919	0.965	23.852	-0.108	-0.108	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.040	-0.023	21.345	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.059	0.004	22.508	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.001	0.008	23.700	-0.012	-0.012	0.000	0.000	0.000	0.000

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