FMO DATABASE

FMODB ID: M31QZ

Calculation Name: 1PV5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PV5

Chain ID: A

ChEMBL ID:

UniProt ID: P96719

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:

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3683921.224473
FMO2-HF: Nuclear repulsion	3576774.004951
FMO2-HF: Total energy	-107147.219522
FMO2-MP2: Total energy	-107458.191402

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.
-8.038	-6.29	7.646	-2.965	-6.429	-0.009

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 : -0.027 / q_NPA : -0.020

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	HIS	0	-0.017	-0.041	3.091	-1.045	1.429	0.142	-1.242	-1.372	-0.002
4	A	4	LEU	0	0.048	0.033	5.447	0.529	0.529	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.096	0.077	7.125	0.259	0.259	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.936	-0.997	10.096	0.741	0.741	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.752	0.853	11.185	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.064	0.052	10.131	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.803	0.908	6.863	-0.541	-0.541	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.056	-0.023	7.709	0.327	0.327	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.013	-0.026	10.056	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.891	0.943	2.748	-3.957	-4.928	7.506	-1.716	-4.820	-0.007
13	A	13	ASP	-1	-0.893	-0.950	6.841	0.162	0.162	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.039	-0.012	7.789	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.063	0.028	8.751	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.855	-0.913	4.969	-0.466	-0.336	-0.001	-0.004	-0.125	0.000
17	A	17	LYS	1	0.787	0.890	8.404	-0.358	-0.358	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.026	-0.005	11.544	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.007	0.016	10.513	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.894	0.968	12.659	0.214	0.214	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.835	-0.906	14.737	-0.382	-0.382	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.032	-0.023	13.682	0.052	0.052	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.012	-0.017	17.505	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.961	0.985	16.486	0.588	0.588	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.019	-0.018	19.178	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.001	0.001	19.780	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.046	0.022	22.987	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.857	0.917	26.357	0.238	0.238	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.872	0.936	29.354	0.181	0.181	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.049	-0.040	32.749	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.822	0.895	35.451	0.126	0.126	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.033	-0.025	33.688	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.032	0.018	36.510	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.816	0.886	37.739	0.082	0.082	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.007	-0.028	37.588	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.851	-0.905	33.339	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.015	0.009	29.240	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.768	0.889	31.650	0.127	0.127	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.024	0.014	28.460	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.046	0.019	32.470	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.016	-0.013	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.922	-0.975	38.631	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.011	0.023	39.201	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.019	0.019	39.594	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.008	-0.012	41.330	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.032	0.026	44.216	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.867	0.919	47.356	0.063	0.063	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.112	-0.052	48.124	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.881	-0.929	46.271	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.046	-0.027	49.228	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.032	-0.045	43.998	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	0.006	42.947	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.020	0.013	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.755	-0.858	46.015	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.926	47.252	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.081	-0.036	49.474	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.046	-0.027	51.041	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.079	-0.032	49.425	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.020	-0.012	48.182	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.033	0.022	42.607	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.951	0.997	40.555	0.108	0.108	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.075	-0.025	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.018	0.012	32.963	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.059	0.016	31.402	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.011	0.010	33.031	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.033	0.017	27.995	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.008	-0.003	31.129	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.026	-0.014	28.264	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.041	-0.015	29.177	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.109	-0.051	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.008	0.004	24.523	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.038	-0.015	20.645	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.012	-0.003	23.064	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.015	0.017	19.646	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.898	-0.947	21.274	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.044	-0.030	23.982	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.028	-0.012	23.709	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.011	-0.001	27.901	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.001	-0.007	29.612	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.013	-0.011	31.033	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.026	0.027	33.567	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.042	-0.026	33.995	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	0.005	30.983	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.040	-0.031	33.964	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.041	0.024	30.720	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.022	-0.041	35.788	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.044	0.025	37.246	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.011	-0.041	40.190	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.048	-0.032	42.382	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.067	-0.057	44.249	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.760	-0.900	42.818	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.926	43.039	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.008	0.021	39.767	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.006	0.009	35.600	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.047	0.026	38.462	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.068	-0.022	35.127	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.070	-0.049	38.547	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.030	-0.010	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.952	-0.970	40.351	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.812	-0.905	39.215	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.834	0.921	34.529	0.082	0.082	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.041	0.002	35.951	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.832	-0.870	37.987	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.023	0.006	38.797	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.838	0.919	41.922	0.058	0.058	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.012	-0.025	43.139	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.049	0.029	36.798	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.762	0.870	39.426	0.079	0.079	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.003	0.006	34.760	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.013	-0.002	37.784	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.003	-0.007	34.642	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	0.012	38.050	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.826	-0.904	38.034	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.063	-0.038	39.183	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.021	-0.009	38.442	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.014	0.004	41.878	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.915	-0.959	44.399	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.031	-0.026	45.732	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.788	-0.887	46.649	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.898	-0.940	48.653	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-1.005	-0.996	50.371	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.049	-0.009	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.032	-0.014	47.141	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.010	-0.011	46.606	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.890	-0.909	47.664	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.062	0.006	44.804	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.072	-0.053	47.842	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.055	-0.020	47.888	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.051	-0.012	44.368	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.002	0.003	48.296	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.025	-0.019	46.828	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.040	0.027	46.151	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.013	-1.023	47.310	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.048	-0.008	42.929	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.925	-0.953	40.454	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.045	-0.035	37.587	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.033	0.024	34.383	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.009	0.004	32.189	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.031	-0.011	35.223	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.065	-0.066	35.115	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.829	-0.867	34.782	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.048	0.021	30.702	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.010	-0.013	30.888	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.019	0.002	25.939	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.899	-0.927	22.819	-0.315	-0.315	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.002	0.009	22.452	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.012	-0.011	16.557	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.810	0.895	16.440	0.284	0.284	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.068	-0.027	13.281	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.011	-0.018	10.623	0.105	0.105	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.752	-0.850	10.880	-0.676	-0.676	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.042	-0.042	4.767	-0.088	0.027	-0.001	-0.003	-0.112	0.000
153	A	153	VAL	0	-0.011	0.000	11.720	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.022	0.017	13.985	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.001	-0.010	15.241	0.038	0.038	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.018	0.010	18.132	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.778	-0.863	19.617	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.056	0.009	21.085	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.081	-0.067	20.422	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.017	-0.009	14.533	0.028	0.028	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.735	-0.865	19.116	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.105	-0.038	21.684	0.022	0.022	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.096	-0.060	16.258	0.024	0.024	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.057	-0.031	16.549	0.038	0.038	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.052	-0.007	18.627	0.022	0.022	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.069	-0.028	21.367	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.867	-0.934	22.726	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.017	-0.016	20.210	0.017	0.017	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.036	-0.012	22.394	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.977	-0.985	24.759	0.096	0.096	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.041	-0.042	15.149	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.020	-0.013	15.502	0.032	0.032	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.108	0.080	20.131	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.072	-0.015	18.262	0.055	0.055	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.064	-0.035	15.556	0.044	0.044	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.006	0.008	19.860	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.960	-0.992	22.838	0.045	0.045	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.838	-0.889	17.644	0.099	0.099	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.960	-0.983	18.514	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.905	-0.965	19.313	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.917	-0.948	17.205	-0.155	-0.155	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.086	-0.055	13.761	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.009	0.003	15.062	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.040	0.007	17.039	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.838	-0.898	10.333	-0.745	-0.745	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.062	-0.044	10.652	-0.093	-0.093	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.016	0.002	13.623	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.914	-0.963	16.368	-0.384	-0.384	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.186	-0.090	10.926	-0.260	-0.260	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.040	-0.011	13.956	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.034	-0.026	16.786	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.016	0.001	19.259	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.066	-0.049	21.229	0.029	0.029	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.804	0.885	16.716	0.410	0.410	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.009	0.013	21.585	0.034	0.034	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.033	0.013	21.064	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.047	-0.022	17.764	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.099	-0.065	15.415	0.079	0.079	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.006	-0.012	18.989	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.004	0.023	19.496	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.032	-0.020	21.859	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.023	-0.034	24.161	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.102	-0.063	26.462	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.001	-0.001	26.720	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.705	-0.815	24.924	-0.119	-0.119	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.039	-0.022	27.205	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.747	0.827	23.317	0.138	0.138	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.875	-0.912	28.513	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.117	-0.082	29.754	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.029	-0.028	33.485	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.010	-0.014	32.001	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.966	0.996	29.942	0.022	0.022	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.938	-0.974	29.132	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.051	-0.012	29.701	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.006	-0.027	24.700	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.010	0.016	24.191	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.025	0.041	21.619	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.052	-0.038	24.564	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.030	-0.025	25.784	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.056	0.021	21.050	0.034	0.034	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.036	-0.021	25.166	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.716	-0.856	23.407	-0.284	-0.284	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.010	-0.022	26.211	0.018	0.018	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.836	-0.930	26.226	-0.311	-0.311	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.898	-0.958	27.963	-0.194	-0.194	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.973	-0.967	26.931	-0.268	-0.268	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.135	-0.089	29.090	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.804	-0.851	31.639	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.029	-0.010	29.492	0.018	0.018	0.000	0.000	0.000	0.000
230	A	230	MET	0	0.014	0.001	30.976	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.005	0.004	30.121	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.025	0.011	32.571	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.955	-1.011	33.265	-0.144	-0.144	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.012	-0.022	27.647	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.022	0.014	28.320	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.061	0.006	23.719	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.021	0.012	27.963	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.011	-0.028	24.945	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.013	0.011	28.163	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.002	-0.004	24.658	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.017	-0.007	28.884	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.026	0.015	29.330	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.037	-0.003	27.336	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.817	-0.878	29.738	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.773	-0.873	33.305	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.037	0.032	27.804	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.790	0.870	31.874	0.052	0.052	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.752	0.872	33.069	0.056	0.056	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.791	0.889	34.138	0.080	0.080	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.877	-0.905	35.820	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.018	-0.023	31.824	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.057	-0.053	36.688	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.026	-0.027	36.482	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.023	-0.004	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.005	0.006	30.650	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.064	-0.042	32.007	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.029	-0.017	29.659	0.019	0.019	0.000	0.000	0.000	0.000
258	A	258	TRP	0	0.009	-0.003	30.661	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.808	-0.857	28.621	-0.142	-0.142	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.041	0.026	30.194	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.008	0.047	29.098	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)