FMO DATABASE

FMODB ID: Q1R4Y

Calculation Name: 1J5W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY59

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4278207.561072
FMO2-HF: Nuclear repulsion	4163022.624861
FMO2-HF: Total energy	-115184.936211
FMO2-MP2: Total energy	-115524.039033

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.
-37.744	-33.858	20.068	-9.9	-14.056	0.047

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 : 0.060 / q_NPA : 0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	0.028	0.012	2.911	-1.642	0.333	0.176	-1.094	-1.056	-0.003
4	A	4	GLN	0	-0.021	-0.019	5.356	-0.226	-0.226	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.847	-0.925	2.650	13.036	13.412	2.703	-1.289	-1.791	0.013
6	A	6	VAL	0	-0.009	0.004	2.205	-1.239	-0.013	1.321	-0.817	-1.730	-0.004
7	A	7	ILE	0	0.002	0.002	3.608	-0.053	0.118	0.011	-0.037	-0.146	0.000
8	A	8	MET	0	-0.061	-0.019	6.517	-0.544	-0.544	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.890	0.935	2.331	-34.922	-38.852	13.806	-4.707	-5.169	0.059
10	A	10	LEU	0	0.038	0.020	7.129	-0.734	-0.734	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.006	0.015	9.149	-0.472	-0.472	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.887	-0.947	9.561	2.547	2.547	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.006	0.011	10.036	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.060	0.013	12.003	-0.156	-0.156	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.004	0.008	14.756	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.082	-0.050	14.325	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.792	0.893	14.455	-0.313	-0.313	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.028	-0.013	18.180	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.091	-0.040	17.953	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.010	-0.009	19.308	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.007	0.005	14.873	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.866	-0.932	18.184	0.270	0.270	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.079	-0.048	16.891	0.083	0.083	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.022	-0.015	16.512	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.058	-0.050	19.300	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.912	-0.948	22.558	0.156	0.156	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.062	-0.017	24.420	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.880	-0.949	24.495	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.007	0.006	22.362	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.015	0.008	23.320	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.021	-0.004	20.787	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.062	0.023	19.367	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.040	-0.041	20.280	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.038	-0.034	23.475	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.086	0.085	21.072	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.000	-0.004	24.459	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.014	0.003	23.105	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.004	0.013	22.348	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.008	0.010	24.757	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.019	-0.013	28.307	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.012	0.003	27.068	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.013	-0.028	26.872	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.036	-0.015	28.851	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.909	0.988	28.600	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.918	0.959	32.687	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.016	0.012	33.771	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.001	-0.006	28.714	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.029	-0.026	24.986	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.875	0.935	22.080	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.029	0.004	20.542	0.035	0.035	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.036	0.012	15.252	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.019	0.008	15.177	0.054	0.054	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.030	0.017	11.480	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.014	-0.005	14.583	0.050	0.050	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.022	-0.007	16.468	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.032	-0.002	17.765	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.836	0.934	20.103	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.843	0.894	20.783	0.257	0.257	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.005	0.001	24.396	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.042	-0.040	27.139	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.804	-0.872	22.051	-0.326	-0.326	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.020	-0.022	24.934	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.897	0.922	25.769	0.134	0.134	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.007	0.008	23.465	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.013	-0.001	28.194	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.875	-0.895	26.948	-0.271	-0.271	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.035	0.004	20.356	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.013	-0.006	20.255	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.014	0.000	16.792	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.783	0.910	18.220	0.265	0.265	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.017	-0.004	15.488	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.058	-0.035	20.077	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.870	0.933	16.575	0.049	0.049	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.009	0.026	14.590	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.002	-0.018	11.816	0.130	0.130	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.075	0.043	12.699	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.001	-0.028	10.412	0.058	0.058	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.045	-0.041	13.132	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.020	0.003	15.244	0.091	0.091	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.016	0.003	17.949	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.007	19.688	0.044	0.044	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.792	0.920	23.495	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.022	-0.040	27.343	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.029	-0.010	25.755	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.064	-0.016	22.036	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.931	-0.978	24.707	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.055	-0.046	22.098	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.032	0.022	20.592	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.005	0.004	18.989	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.804	-0.898	17.172	-0.260	-0.260	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.010	0.000	15.627	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.021	-0.003	13.646	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.012	0.021	12.794	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.808	-0.883	11.338	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.063	-0.035	9.909	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.021	0.006	8.316	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.789	-0.901	6.778	-1.474	-1.474	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.072	-0.033	6.045	-0.490	-0.490	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.048	-0.022	3.598	0.518	1.051	0.009	-0.088	-0.454	0.000
100	A	100	GLY	0	-0.021	-0.009	2.543	-6.072	-4.873	1.574	-1.121	-1.653	-0.014
101	A	101	ILE	0	-0.046	-0.026	3.950	0.357	0.440	0.003	0.032	-0.118	0.000
102	A	102	ASN	0	-0.022	-0.024	6.728	0.679	0.679	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.016	-0.008	9.492	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.719	0.874	11.221	1.051	1.051	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.899	-0.947	10.183	-1.329	-1.329	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.044	0.051	6.671	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.901	-0.941	12.074	-0.707	-0.707	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.025	0.007	11.166	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.874	0.960	15.176	0.691	0.691	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.031	0.017	17.730	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.044	-0.028	20.510	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.989	-0.987	23.637	-0.207	-0.207	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.786	-0.896	25.433	-0.241	-0.241	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.142	-0.082	27.466	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	TRP	0	0.074	0.055	23.950	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.922	-0.981	27.681	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.004	0.004	27.248	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.065	0.026	29.253	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.023	-0.020	30.605	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.039	0.025	27.280	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.032	-0.025	31.761	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.026	-0.008	29.615	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.025	0.013	30.131	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.032	-0.025	28.863	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.010	0.022	28.967	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.007	0.000	25.253	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.012	0.001	21.713	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.798	-0.871	20.861	-0.398	-0.398	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.054	-0.047	15.881	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.075	-0.065	16.472	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.009	-0.010	8.926	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.885	-0.942	13.043	-1.281	-1.281	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.033	-0.007	14.846	0.039	0.039	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.048	-0.027	12.639	0.062	0.062	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.839	-0.888	15.629	-0.581	-0.581	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	0.004	11.467	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.018	-0.012	13.647	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.032	0.017	16.008	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.020	-0.005	18.338	0.032	0.032	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.003	-0.005	20.774	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.010	0.014	24.227	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.020	-0.024	24.728	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.016	-0.001	28.704	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.078	-0.042	31.738	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.028	0.014	29.121	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.073	0.038	32.117	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.071	-0.047	34.485	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.056	-0.023	35.930	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.037	0.018	35.123	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.034	-0.007	32.920	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.928	0.951	34.949	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.878	-0.917	31.899	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.056	0.028	28.982	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.021	0.004	26.825	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.006	0.010	21.484	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.779	-0.864	20.494	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	-0.011	15.996	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.043	-0.013	15.863	0.041	0.041	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.053	-0.001	11.027	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.022	0.015	12.741	0.115	0.115	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.028	-0.013	7.558	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.742	-0.847	8.064	-0.805	-0.805	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.824	0.888	9.548	0.418	0.418	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.032	0.021	5.866	-0.171	-0.171	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.003	-0.003	4.769	-0.812	-0.754	-0.001	-0.005	-0.051	0.000
166	A	166	MET	0	-0.061	-0.027	5.844	-0.359	-0.359	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.018	-0.022	7.718	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.036	-0.025	2.671	-1.830	-0.193	0.467	-0.575	-1.530	-0.004
169	A	169	GLN	0	-0.082	-0.044	4.252	-0.101	0.457	-0.001	-0.199	-0.358	0.000
170	A	170	GLY	0	-0.001	0.014	6.459	0.571	0.571	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.017	9.259	0.344	0.344	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.868	-0.937	11.621	-0.834	-0.834	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.040	-0.035	14.718	0.124	0.124	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.058	0.007	12.693	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.029	-0.031	12.928	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.814	-0.895	12.840	-0.570	-0.570	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.030	0.012	7.578	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.011	0.001	6.903	0.234	0.234	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.025	-0.004	6.976	-0.482	-0.482	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.015	-0.026	7.633	0.289	0.289	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.864	-0.898	9.027	0.997	0.997	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.087	-0.046	10.059	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.001	0.026	12.242	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.799	0.889	11.431	0.633	0.633	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.043	-0.064	11.741	0.141	0.141	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.006	-0.011	13.716	0.072	0.072	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.844	-0.914	16.042	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.054	-0.009	15.137	0.052	0.052	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.031	-0.034	14.732	0.047	0.047	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.005	0.018	18.910	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.819	-0.904	20.830	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.026	-0.004	21.029	0.033	0.033	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.735	-0.864	19.867	-0.170	-0.170	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.847	0.933	22.970	0.174	0.174	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.897	-0.952	26.115	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.003	-0.021	24.568	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.050	-0.024	25.845	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.041	0.034	28.107	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.031	-0.011	29.825	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.007	-0.029	26.441	0.020	0.020	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.027	-0.016	27.688	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.933	-0.969	33.081	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.904	-0.963	34.637	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.050	0.006	33.532	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.016	-0.007	35.605	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.095	0.039	38.581	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.003	0.008	39.993	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.060	-0.030	38.826	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.027	0.012	34.918	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.009	-0.020	38.773	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.820	0.903	41.579	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.000	-0.024	37.522	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.021	0.022	36.368	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.784	-0.887	39.468	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.873	-0.904	41.889	0.011	0.011	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.023	-0.002	35.632	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.754	-0.861	39.761	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.913	0.955	41.110	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.817	-0.853	40.731	0.041	0.041	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.032	0.014	37.800	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.019	0.002	40.387	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.794	0.867	43.689	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.011	-0.007	39.655	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.011	0.007	39.665	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.843	-0.918	41.916	0.022	0.022	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.839	0.926	44.522	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.024	0.008	42.433	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.017	0.009	40.045	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.030	-0.008	34.336	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.024	0.029	31.728	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.030	0.001	34.129	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.013	-0.002	36.211	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.015	-0.044	28.014	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.766	-0.862	30.730	0.081	0.081	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.050	-0.051	32.550	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.016	0.003	33.234	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.027	0.007	27.638	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.914	0.948	30.368	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.058	-0.004	32.706	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.029	-0.014	29.739	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.034	0.012	27.906	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.015	-0.023	30.447	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.028	-0.021	32.618	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.009	-0.003	28.468	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.011	0.016	30.065	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.021	-0.010	32.548	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.840	-0.903	32.485	-0.121	-0.121	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.008	0.009	30.482	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.802	0.903	32.447	0.063	0.063	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.089	-0.020	35.681	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.020	-0.007	37.699	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.044	-0.022	36.632	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.033	-0.005	40.494	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.062	0.012	41.040	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.032	0.015	41.952	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.057	0.064	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.936	0.964	32.566	0.121	0.121	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.040	0.009	38.529	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.056	-0.024	40.522	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.021	-0.001	37.648	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.027	0.020	34.686	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.875	0.931	36.888	0.064	0.064	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.708	0.820	39.697	0.025	0.025	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.029	0.011	33.081	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.036	0.035	35.816	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.084	-0.043	36.760	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.015	0.000	37.191	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.051	0.033	33.869	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.881	0.925	35.643	0.033	0.033	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.769	0.902	38.208	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.030	0.001	35.740	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.013	0.016	34.967	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.908	0.963	36.303	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.028	0.016	39.901	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.012	0.009	33.358	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.032	-0.020	36.755	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.921	-0.975	39.293	0.030	0.030	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.025	-0.021	39.758	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.027	-0.001	35.432	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.081	-0.052	39.412	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.024	0.015	42.471	-0.004	-0.004	0.000	0.000	0.000	0.000

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