FMO DATABASE

FMODB ID: 9GV12

Calculation Name: 1PV5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

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	-3682835.168575
FMO2-HF: Nuclear repulsion	3575689.237276
FMO2-HF: Total energy	-107145.9313
FMO2-MP2: Total energy	-107456.891443

3D Structure Molmil

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.
-7.133	-5.541	6.974	-2.628	-5.936	-0.013

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 : -0.031 / q_NPA : -0.036

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	-0.043	3.072	-0.779	1.331	0.162	-1.036	-1.235	-0.005
4	A	4	LEU	0	0.040	0.027	5.416	0.567	0.567	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.088	0.074	7.163	0.159	0.159	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.937	-1.004	10.164	0.386	0.386	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.846	0.924	11.154	0.109	0.109	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.072	0.054	10.276	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.804	0.912	6.691	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.056	-0.024	7.616	0.188	0.188	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.023	0.016	9.934	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.915	0.957	2.600	-3.058	-3.649	6.813	-1.589	-4.633	-0.008
13	A	13	ASP	-1	-0.927	-0.964	5.685	-0.491	-0.491	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.049	-0.018	7.311	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.052	0.018	8.553	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.896	-0.925	4.616	-1.323	-1.250	-0.001	-0.003	-0.068	0.000
17	A	17	LYS	1	0.861	0.930	7.963	0.120	0.120	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.036	-0.006	11.231	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.005	0.023	9.916	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.921	0.980	12.067	0.223	0.223	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.898	-0.955	14.910	-0.190	-0.190	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.011	-0.017	13.735	0.038	0.038	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.005	-0.013	17.620	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LYS	1	1.005	1.009	16.284	0.320	0.320	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.037	-0.025	19.254	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.025	-0.025	19.496	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.034	0.016	23.012	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.936	0.966	26.626	0.086	0.086	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.915	0.978	29.354	0.090	0.090	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.072	-0.054	32.752	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.904	0.952	35.454	0.056	0.056	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.040	-0.026	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.024	0.014	36.540	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.890	0.956	37.792	0.036	0.036	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.010	-0.022	37.616	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.866	-0.910	33.364	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.015	0.013	29.309	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.764	0.878	31.720	0.062	0.062	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.032	0.022	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.021	0.004	32.535	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.015	-0.016	36.152	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.907	-0.955	38.687	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.004	0.013	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.010	0.025	39.714	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.011	-0.009	41.415	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.031	0.024	44.260	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.888	0.939	47.457	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.071	-0.023	48.543	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.918	-0.957	46.546	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.045	-0.022	49.342	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.035	-0.042	44.052	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.002	0.005	43.108	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.004	-0.001	46.134	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.739	-0.851	46.103	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.891	-0.944	47.380	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.074	-0.031	49.519	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.070	-0.039	51.163	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.060	-0.022	49.634	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.019	-0.010	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.035	0.020	42.739	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.959	0.999	40.114	0.063	0.063	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.052	-0.020	36.758	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.007	0.008	33.103	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.060	0.014	31.501	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.019	-0.007	33.113	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.037	0.021	28.109	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.017	-0.012	31.208	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.027	-0.014	28.163	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.049	-0.014	29.279	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.077	-0.036	29.276	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.016	0.010	24.563	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.050	-0.020	20.735	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.013	-0.010	23.153	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.005	0.014	19.966	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.889	-0.946	20.759	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.050	-0.034	23.615	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.021	-0.010	23.864	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.015	-0.007	28.049	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.000	0.005	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.037	-0.020	31.156	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.072	0.054	33.681	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.044	-0.027	34.105	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.029	0.001	31.173	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.026	-0.023	34.077	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.037	0.026	30.951	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.029	-0.037	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.037	0.022	37.347	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.016	-0.043	40.305	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.045	-0.031	42.487	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.085	-0.076	44.344	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.792	-0.914	42.782	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.838	-0.886	43.083	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.036	0.002	39.743	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.008	0.008	35.520	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.065	0.033	38.491	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.076	-0.028	35.166	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.089	-0.040	38.534	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.003	-0.026	38.692	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.947	-0.971	40.362	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.854	-0.931	39.478	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.840	0.910	34.245	0.071	0.071	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.051	-0.007	36.000	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.897	-0.917	37.992	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.001	0.007	38.908	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.916	0.962	41.973	0.045	0.045	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.023	-0.019	43.088	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.070	0.040	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.808	0.900	39.562	0.051	0.051	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.001	0.005	35.027	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.007	0.000	37.925	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.002	-0.012	34.681	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	0.001	38.186	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.901	-0.961	37.988	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.057	-0.037	39.304	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.023	-0.010	38.603	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.007	-0.005	41.979	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.928	-0.976	44.482	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.033	-0.020	45.809	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.850	-0.941	47.729	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.898	-0.932	48.716	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-1.014	-1.013	50.356	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.055	-0.019	44.618	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.019	-0.004	47.185	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.011	-0.020	46.679	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.891	-0.910	47.721	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.067	0.011	44.844	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.072	-0.054	47.912	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.068	-0.023	47.992	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.033	-0.003	44.385	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.013	-0.003	48.379	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.036	-0.021	46.898	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.039	0.021	46.232	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.014	-1.019	47.390	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.038	-0.008	42.938	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.926	-0.951	40.596	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.040	-0.036	37.575	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.039	0.025	34.487	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.005	0.011	32.336	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.042	-0.017	35.281	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.098	-0.092	35.134	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.851	-0.890	34.817	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.039	0.017	30.769	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.015	-0.018	30.887	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.023	0.004	25.873	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.967	-0.961	22.290	-0.116	-0.116	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.021	0.001	22.515	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.011	-0.001	16.508	0.016	0.016	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.880	0.950	16.235	0.099	0.099	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.082	-0.042	13.282	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.013	-0.014	10.732	0.038	0.038	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.787	-0.875	11.045	-0.459	-0.459	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.041	-0.038	4.897	0.079	0.079	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.012	-0.007	11.742	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.017	0.011	14.021	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.005	-0.013	15.239	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.012	0.005	18.170	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.787	-0.878	19.627	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.058	0.010	21.127	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.113	-0.071	20.399	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.019	-0.009	14.458	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.781	-0.917	19.082	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.096	-0.036	21.289	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.086	-0.049	15.898	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.061	-0.030	16.077	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.047	-0.007	18.114	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.073	-0.023	20.814	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.865	-0.932	22.675	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.039	0.020	20.829	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.003	0.001	22.465	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.984	-0.993	24.536	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.031	-0.035	15.129	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.028	-0.005	15.808	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.096	0.069	20.205	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.095	-0.046	18.587	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.075	-0.041	15.743	0.029	0.029	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.028	-0.015	19.940	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.969	-0.996	22.900	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.853	-0.914	17.710	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.969	-0.985	18.562	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.914	-0.971	19.360	-0.106	-0.106	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.919	-0.945	17.199	-0.175	-0.175	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.091	-0.059	13.856	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.004	-0.001	15.093	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.048	0.009	17.060	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.859	-0.911	10.346	-0.744	-0.744	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.083	-0.062	10.811	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.014	-0.002	13.636	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.915	-0.966	16.397	-0.301	-0.301	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.123	-0.041	10.349	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.049	-0.018	13.923	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.031	-0.025	16.758	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.029	-0.002	19.347	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.062	-0.040	21.300	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.827	0.896	17.058	0.294	0.294	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.006	0.016	21.697	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.027	0.011	21.197	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.050	-0.023	17.936	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.118	-0.082	15.090	0.047	0.047	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.004	-0.015	18.990	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.014	0.036	19.474	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.031	-0.018	21.851	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.032	-0.028	24.159	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.093	-0.054	26.456	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.003	-0.004	26.735	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.698	-0.815	24.922	-0.113	-0.113	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.035	-0.022	27.227	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.746	0.837	23.413	0.127	0.127	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.935	-0.945	28.618	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.065	-0.048	29.801	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.031	-0.026	33.534	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.025	0.018	31.945	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.989	1.004	29.756	0.045	0.045	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.949	-0.980	28.678	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.057	-0.015	29.158	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.005	-0.022	24.127	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.014	0.019	23.901	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.022	0.037	21.674	0.013	0.013	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.052	-0.041	24.734	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.023	-0.022	25.910	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.068	0.033	21.061	0.017	0.017	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.045	-0.026	25.268	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.724	-0.867	23.603	-0.190	-0.190	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.017	-0.023	26.290	0.016	0.016	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.840	-0.931	26.002	-0.173	-0.173	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.888	-0.955	27.995	-0.112	-0.112	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.979	-0.966	26.591	-0.138	-0.138	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.131	-0.095	29.165	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.831	-0.879	31.656	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.033	-0.016	29.680	0.010	0.010	0.000	0.000	0.000	0.000
230	A	230	MET	0	0.018	0.003	31.010	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.004	0.004	30.509	0.011	0.011	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.025	0.007	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.967	-1.007	32.795	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.023	-0.019	27.598	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.001	0.002	28.285	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.054	0.001	23.687	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.020	0.014	27.933	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.014	-0.036	24.928	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.008	0.009	28.305	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.003	-0.004	24.688	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.001	0.001	28.865	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.042	0.031	28.988	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.035	-0.007	26.792	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.885	-0.947	29.206	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.940	32.795	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.009	0.017	27.648	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.859	0.940	31.477	0.049	0.049	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.808	0.902	32.539	0.047	0.047	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.892	0.962	34.170	0.051	0.051	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.878	-0.914	35.744	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.010	-0.025	32.075	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.058	-0.046	36.853	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.001	0.002	35.889	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.022	-0.004	32.653	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.005	0.009	30.613	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.068	-0.044	32.002	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.052	0.000	29.588	0.013	0.013	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.001	-0.009	30.649	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.814	-0.865	28.717	-0.115	-0.115	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.039	0.025	30.177	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.010	0.036	29.018	0.006	0.006	0.000	0.000	0.000	0.000

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