FMO DATABASE

FMODB ID: 7G77K

Calculation Name: 2WZP-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WZP

Chain ID: P

ChEMBL ID:

UniProt ID: D3WAD3

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3952962.965559
FMO2-HF: Nuclear repulsion	3833459.078462
FMO2-HF: Total energy	-119503.887097
FMO2-MP2: Total energy	-119856.682963

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(P:1:GLY)

Summations of interaction energy for fragment #1(P:1:GLY)

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.
-1.61	-0.246	6.035	-4.248	-3.152	-0.021

Interaction energy analysis for fragmet #1(P:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.028

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	P	3	ARG	1	0.924	0.970	3.858	-0.334	0.379	-0.004	-0.338	-0.371	0.001
4	P	4	GLN	0	0.018	0.026	5.447	0.713	0.713	0.000	0.000	0.000	0.000
5	P	5	TYR	0	-0.002	-0.007	8.364	-0.063	-0.063	0.000	0.000	0.000	0.000
6	P	6	LYS	1	0.790	0.878	9.576	0.244	0.244	0.000	0.000	0.000	0.000
7	P	7	ILE	0	0.012	0.020	14.671	-0.029	-0.029	0.000	0.000	0.000	0.000
8	P	8	HIS	1	0.784	0.856	15.541	0.210	0.210	0.000	0.000	0.000	0.000
9	P	9	THR	0	0.024	-0.011	20.379	0.002	0.002	0.000	0.000	0.000	0.000
10	P	10	ASN	0	-0.063	-0.049	23.698	0.002	0.002	0.000	0.000	0.000	0.000
11	P	11	LEU	0	0.006	0.018	18.843	0.002	0.002	0.000	0.000	0.000	0.000
12	P	12	ASP	-1	-0.826	-0.895	21.429	-0.178	-0.178	0.000	0.000	0.000	0.000
13	P	13	GLY	0	-0.002	0.012	23.545	0.008	0.008	0.000	0.000	0.000	0.000
14	P	14	THR	0	-0.031	-0.040	25.218	-0.001	-0.001	0.000	0.000	0.000	0.000
15	P	15	ASP	-1	-0.846	-0.900	27.308	-0.058	-0.058	0.000	0.000	0.000	0.000
16	P	16	ASP	-1	-0.760	-0.854	20.978	-0.117	-0.117	0.000	0.000	0.000	0.000
17	P	17	LYS	1	0.840	0.910	22.342	0.012	0.012	0.000	0.000	0.000	0.000
18	P	18	VAL	0	-0.014	-0.004	16.565	-0.012	-0.012	0.000	0.000	0.000	0.000
19	P	19	TRP	0	-0.031	-0.022	18.437	0.029	0.029	0.000	0.000	0.000	0.000
20	P	20	ASP	-1	-0.720	-0.849	11.800	0.012	0.012	0.000	0.000	0.000	0.000
21	P	21	VAL	0	0.008	0.008	14.824	0.048	0.048	0.000	0.000	0.000	0.000
22	P	22	THR	0	-0.051	-0.020	8.771	-0.065	-0.065	0.000	0.000	0.000	0.000
23	P	23	ASN	0	-0.059	-0.061	8.800	0.268	0.268	0.000	0.000	0.000	0.000
24	P	24	GLY	0	0.001	0.017	12.437	0.025	0.025	0.000	0.000	0.000	0.000
25	P	25	LYS	1	0.778	0.859	16.115	-0.114	-0.114	0.000	0.000	0.000	0.000
26	P	26	VAL	0	0.026	0.022	18.714	-0.004	-0.004	0.000	0.000	0.000	0.000
27	P	27	ARG	1	0.781	0.894	14.144	-0.313	-0.313	0.000	0.000	0.000	0.000
28	P	28	PHE	0	0.058	0.028	15.921	-0.009	-0.009	0.000	0.000	0.000	0.000
29	P	29	TYR	0	-0.063	-0.028	13.812	0.019	0.019	0.000	0.000	0.000	0.000
30	P	30	GLN	0	-0.023	-0.015	16.041	-0.025	-0.025	0.000	0.000	0.000	0.000
31	P	31	PRO	0	0.051	0.042	15.584	0.011	0.011	0.000	0.000	0.000	0.000
32	P	32	SER	0	-0.003	0.015	18.648	-0.007	-0.007	0.000	0.000	0.000	0.000
33	P	33	ASN	0	0.024	-0.004	20.463	-0.016	-0.016	0.000	0.000	0.000	0.000
34	P	34	LEU	0	0.044	0.030	14.599	-0.007	-0.007	0.000	0.000	0.000	0.000
35	P	35	GLY	0	-0.017	-0.002	18.642	-0.023	-0.023	0.000	0.000	0.000	0.000
36	P	36	LEU	0	-0.030	-0.021	20.836	0.002	0.002	0.000	0.000	0.000	0.000
37	P	37	GLN	0	0.035	0.014	24.304	0.001	0.001	0.000	0.000	0.000	0.000
38	P	38	SER	0	-0.028	-0.045	27.964	-0.005	-0.005	0.000	0.000	0.000	0.000
39	P	39	THR	0	0.026	0.017	30.375	0.006	0.006	0.000	0.000	0.000	0.000
40	P	40	ASN	0	0.051	0.000	33.157	-0.006	-0.006	0.000	0.000	0.000	0.000
41	P	41	ASN	0	-0.066	-0.041	36.594	0.005	0.005	0.000	0.000	0.000	0.000
42	P	42	ILE	0	0.006	0.024	37.122	0.002	0.002	0.000	0.000	0.000	0.000
43	P	43	TRP	0	0.036	0.028	41.045	0.001	0.001	0.000	0.000	0.000	0.000
44	P	44	GLN	0	0.003	-0.010	41.246	0.002	0.002	0.000	0.000	0.000	0.000
45	P	45	SER	0	-0.005	0.008	45.514	0.003	0.003	0.000	0.000	0.000	0.000
46	P	46	ASN	0	-0.004	-0.010	49.106	0.001	0.001	0.000	0.000	0.000	0.000
47	P	47	GLY	0	0.027	0.017	45.564	0.000	0.000	0.000	0.000	0.000	0.000
48	P	48	ILE	0	-0.030	-0.019	44.672	-0.003	-0.003	0.000	0.000	0.000	0.000
49	P	49	GLY	0	0.003	-0.005	42.368	0.001	0.001	0.000	0.000	0.000	0.000
50	P	50	VAL	0	-0.003	0.000	43.108	-0.002	-0.002	0.000	0.000	0.000	0.000
51	P	51	MET	0	-0.032	-0.021	36.446	0.000	0.000	0.000	0.000	0.000	0.000
52	P	52	GLY	0	0.058	0.034	40.325	0.003	0.003	0.000	0.000	0.000	0.000
53	P	53	THR	0	-0.021	-0.010	38.601	-0.002	-0.002	0.000	0.000	0.000	0.000
54	P	54	ARG	1	0.938	0.981	28.161	0.120	0.120	0.000	0.000	0.000	0.000
55	P	55	SER	0	0.001	0.005	33.228	-0.001	-0.001	0.000	0.000	0.000	0.000
56	P	56	ILE	0	0.008	0.022	26.673	-0.001	-0.001	0.000	0.000	0.000	0.000
57	P	57	THR	0	-0.036	-0.022	28.930	0.009	0.009	0.000	0.000	0.000	0.000
58	P	58	GLN	0	0.003	-0.002	23.100	-0.007	-0.007	0.000	0.000	0.000	0.000
59	P	59	PRO	0	-0.076	-0.014	23.266	0.012	0.012	0.000	0.000	0.000	0.000
60	P	60	GLN	0	0.006	-0.011	24.716	-0.008	-0.008	0.000	0.000	0.000	0.000
61	P	61	ILE	0	-0.069	-0.035	19.497	-0.006	-0.006	0.000	0.000	0.000	0.000
62	P	62	GLU	-1	-0.784	-0.868	22.914	-0.021	-0.021	0.000	0.000	0.000	0.000
63	P	63	PHE	0	0.006	-0.020	16.301	-0.022	-0.022	0.000	0.000	0.000	0.000
64	P	64	LYS	1	0.910	0.946	20.219	0.004	0.004	0.000	0.000	0.000	0.000
65	P	65	LEU	0	0.011	0.011	20.063	0.002	0.002	0.000	0.000	0.000	0.000
66	P	66	GLU	-1	-0.836	-0.907	19.907	0.123	0.123	0.000	0.000	0.000	0.000
67	P	67	THR	0	-0.022	-0.033	20.737	-0.004	-0.004	0.000	0.000	0.000	0.000
68	P	68	PHE	0	-0.056	-0.038	18.721	0.018	0.018	0.000	0.000	0.000	0.000
69	P	69	GLY	0	0.045	0.030	21.772	0.009	0.009	0.000	0.000	0.000	0.000
70	P	70	GLU	-1	-0.850	-0.922	23.729	0.150	0.150	0.000	0.000	0.000	0.000
71	P	71	SER	0	-0.025	-0.004	26.982	-0.007	-0.007	0.000	0.000	0.000	0.000
72	P	72	LEU	0	0.070	0.036	29.425	0.000	0.000	0.000	0.000	0.000	0.000
73	P	73	GLU	-1	-0.946	-0.953	31.514	0.045	0.045	0.000	0.000	0.000	0.000
74	P	74	GLU	-1	-0.784	-0.878	25.032	0.101	0.101	0.000	0.000	0.000	0.000
75	P	75	ASN	0	0.033	0.007	25.661	0.000	0.000	0.000	0.000	0.000	0.000
76	P	76	TYR	0	-0.005	-0.008	27.838	-0.005	-0.005	0.000	0.000	0.000	0.000
77	P	77	GLN	0	-0.039	-0.031	29.002	-0.006	-0.006	0.000	0.000	0.000	0.000
78	P	78	LEU	0	-0.031	-0.015	22.701	-0.006	-0.006	0.000	0.000	0.000	0.000
79	P	79	MET	0	0.016	0.011	25.685	-0.007	-0.007	0.000	0.000	0.000	0.000
80	P	80	LYS	1	0.839	0.931	27.306	-0.020	-0.020	0.000	0.000	0.000	0.000
81	P	81	ASP	-1	-0.802	-0.889	27.103	0.008	0.008	0.000	0.000	0.000	0.000
82	P	82	PHE	0	0.020	0.019	20.449	-0.008	-0.008	0.000	0.000	0.000	0.000
83	P	83	VAL	0	0.029	0.009	25.184	-0.011	-0.011	0.000	0.000	0.000	0.000
84	P	84	ASN	0	-0.071	-0.057	27.792	-0.008	-0.008	0.000	0.000	0.000	0.000
85	P	85	ASP	-1	-0.778	-0.854	25.411	-0.021	-0.021	0.000	0.000	0.000	0.000
86	P	86	ILE	0	-0.031	-0.008	23.229	-0.009	-0.009	0.000	0.000	0.000	0.000
87	P	87	LEU	0	-0.018	-0.008	26.981	-0.005	-0.005	0.000	0.000	0.000	0.000
88	P	88	SER	0	-0.102	-0.045	29.286	0.000	0.000	0.000	0.000	0.000	0.000
89	P	89	LYS	1	0.792	0.886	27.420	0.060	0.060	0.000	0.000	0.000	0.000
90	P	90	LYS	1	0.805	0.883	30.483	0.071	0.071	0.000	0.000	0.000	0.000
91	P	91	PHE	0	-0.023	-0.001	25.624	0.001	0.001	0.000	0.000	0.000	0.000
92	P	92	VAL	0	0.001	0.011	22.669	0.005	0.005	0.000	0.000	0.000	0.000
93	P	93	THR	0	0.009	-0.013	19.699	-0.002	-0.002	0.000	0.000	0.000	0.000
94	P	94	LEU	0	-0.052	-0.014	15.885	0.003	0.003	0.000	0.000	0.000	0.000
95	P	95	GLU	-1	-0.763	-0.842	12.841	-0.361	-0.361	0.000	0.000	0.000	0.000
96	P	96	TYR	0	-0.033	-0.037	10.756	-0.029	-0.029	0.000	0.000	0.000	0.000
97	P	97	GLN	0	0.008	-0.003	7.196	0.020	0.020	0.000	0.000	0.000	0.000
98	P	98	THR	0	-0.021	-0.017	5.339	-0.157	-0.157	0.000	0.000	0.000	0.000
99	P	99	GLU	-1	-0.914	-0.958	2.380	-1.805	-1.202	6.040	-3.898	-2.745	-0.022
100	P	100	ILE	0	-0.027	-0.006	4.768	0.384	0.432	-0.001	-0.012	-0.036	0.000
101	P	101	PHE	0	-0.018	-0.005	8.406	0.174	0.174	0.000	0.000	0.000	0.000
102	P	102	GLN	0	-0.013	-0.019	9.211	-0.255	-0.255	0.000	0.000	0.000	0.000
103	P	103	VAL	0	-0.039	-0.005	11.698	0.077	0.077	0.000	0.000	0.000	0.000
104	P	104	TYR	0	-0.002	-0.025	14.839	-0.016	-0.016	0.000	0.000	0.000	0.000
105	P	105	ALA	0	-0.006	-0.007	17.628	0.002	0.002	0.000	0.000	0.000	0.000
106	P	106	ASP	-1	-0.769	-0.827	20.187	-0.149	-0.149	0.000	0.000	0.000	0.000
107	P	107	LEU	0	-0.028	-0.023	20.653	-0.001	-0.001	0.000	0.000	0.000	0.000
108	P	108	ALA	0	0.065	0.026	25.017	0.006	0.006	0.000	0.000	0.000	0.000
109	P	109	LEU	0	-0.036	-0.012	26.696	-0.003	-0.003	0.000	0.000	0.000	0.000
110	P	110	ALA	0	0.001	0.014	28.472	0.004	0.004	0.000	0.000	0.000	0.000
111	P	111	ASP	-1	-0.886	-0.931	29.158	-0.031	-0.031	0.000	0.000	0.000	0.000
112	P	112	VAL	0	0.018	-0.011	27.102	-0.004	-0.004	0.000	0.000	0.000	0.000
113	P	113	THR	0	-0.066	-0.045	28.790	0.000	0.000	0.000	0.000	0.000	0.000
114	P	114	LYS	1	0.859	0.918	29.533	-0.022	-0.022	0.000	0.000	0.000	0.000
115	P	115	THR	0	-0.067	-0.038	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
116	P	116	GLU	-1	-0.856	-0.920	33.175	0.031	0.031	0.000	0.000	0.000	0.000
117	P	117	GLY	0	-0.006	-0.007	32.540	-0.002	-0.002	0.000	0.000	0.000	0.000
118	P	118	TYR	0	-0.055	-0.030	29.753	0.004	0.004	0.000	0.000	0.000	0.000
119	P	119	GLY	0	0.056	0.047	27.540	0.001	0.001	0.000	0.000	0.000	0.000
120	P	120	LYS	1	0.914	0.936	24.779	-0.163	-0.163	0.000	0.000	0.000	0.000
121	P	121	ASN	0	-0.055	-0.053	27.266	0.014	0.014	0.000	0.000	0.000	0.000
122	P	122	GLY	0	0.034	0.014	29.422	-0.004	-0.004	0.000	0.000	0.000	0.000
123	P	123	THR	0	-0.060	-0.007	24.126	-0.008	-0.008	0.000	0.000	0.000	0.000
124	P	124	PHE	0	0.020	-0.003	25.768	-0.006	-0.006	0.000	0.000	0.000	0.000
125	P	125	SER	0	-0.046	-0.059	23.708	0.006	0.006	0.000	0.000	0.000	0.000
126	P	126	GLU	-1	-0.750	-0.825	24.808	0.020	0.020	0.000	0.000	0.000	0.000
127	P	127	LYS	1	0.778	0.872	24.810	0.012	0.012	0.000	0.000	0.000	0.000
128	P	128	ILE	0	0.000	-0.003	22.675	0.004	0.004	0.000	0.000	0.000	0.000
129	P	129	THR	0	-0.017	-0.023	24.136	-0.011	-0.011	0.000	0.000	0.000	0.000
130	P	130	PHE	0	-0.029	-0.011	22.231	0.003	0.003	0.000	0.000	0.000	0.000
131	P	131	ASP	-1	-0.790	-0.881	25.764	-0.079	-0.079	0.000	0.000	0.000	0.000
132	P	132	ILE	0	-0.050	-0.040	23.203	-0.009	-0.009	0.000	0.000	0.000	0.000
133	P	133	ILE	0	0.000	0.015	25.938	0.008	0.008	0.000	0.000	0.000	0.000
134	P	134	THR	0	-0.063	-0.042	23.678	0.002	0.002	0.000	0.000	0.000	0.000
135	P	135	LYS	1	0.832	0.927	19.454	0.209	0.209	0.000	0.000	0.000	0.000
136	P	136	TRP	0	-0.037	-0.023	16.362	-0.008	-0.008	0.000	0.000	0.000	0.000
137	P	137	TYR	0	0.005	-0.023	19.147	0.005	0.005	0.000	0.000	0.000	0.000
138	P	138	THR	0	0.013	-0.003	16.693	-0.026	-0.026	0.000	0.000	0.000	0.000
139	P	139	TYR	0	0.021	0.006	19.452	0.027	0.027	0.000	0.000	0.000	0.000
140	P	140	GLU	-1	-0.854	-0.908	20.843	-0.206	-0.206	0.000	0.000	0.000	0.000
141	P	141	ASN	0	-0.072	-0.043	23.392	0.005	0.005	0.000	0.000	0.000	0.000
142	P	142	LEU	0	-0.004	0.008	26.210	-0.003	-0.003	0.000	0.000	0.000	0.000
143	P	143	THR	0	-0.025	-0.031	29.052	0.004	0.004	0.000	0.000	0.000	0.000
144	P	144	PHE	0	-0.025	-0.001	31.472	-0.001	-0.001	0.000	0.000	0.000	0.000
145	P	145	ASP	-1	-0.799	-0.925	35.697	-0.069	-0.069	0.000	0.000	0.000	0.000
146	P	146	LYS	1	0.816	0.899	38.769	0.063	0.063	0.000	0.000	0.000	0.000
147	P	147	ILE	0	-0.026	-0.029	40.205	0.005	0.005	0.000	0.000	0.000	0.000
148	P	148	GLN	0	-0.038	-0.012	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
149	P	149	ASN	0	0.028	0.011	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
150	P	150	GLY	0	0.022	0.014	47.575	0.002	0.002	0.000	0.000	0.000	0.000
151	P	151	LYS	1	0.932	0.951	50.526	0.035	0.035	0.000	0.000	0.000	0.000
152	P	152	VAL	0	0.026	0.017	52.661	0.000	0.000	0.000	0.000	0.000	0.000
153	P	153	ILE	0	0.019	0.001	54.640	0.001	0.001	0.000	0.000	0.000	0.000
154	P	154	ALA	0	0.014	0.000	57.307	0.000	0.000	0.000	0.000	0.000	0.000
155	P	155	GLY	0	0.017	0.006	58.756	0.001	0.001	0.000	0.000	0.000	0.000
156	P	156	MET	0	-0.006	-0.001	55.512	0.001	0.001	0.000	0.000	0.000	0.000
157	P	157	SER	0	-0.007	0.020	52.920	-0.001	-0.001	0.000	0.000	0.000	0.000
158	P	158	LYS	1	0.879	0.946	47.760	0.043	0.043	0.000	0.000	0.000	0.000
159	P	159	ILE	0	0.009	0.003	51.923	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	160	TYR	0	0.011	0.008	52.209	0.001	0.001	0.000	0.000	0.000	0.000
161	P	161	GLY	0	0.034	0.032	57.014	0.000	0.000	0.000	0.000	0.000	0.000
162	P	162	GLY	0	-0.020	-0.020	60.135	0.001	0.001	0.000	0.000	0.000	0.000
163	P	163	THR	0	0.017	0.006	63.910	0.000	0.000	0.000	0.000	0.000	0.000
164	P	164	ALA	0	0.042	0.024	63.456	-0.001	-0.001	0.000	0.000	0.000	0.000
165	P	165	PRO	0	-0.010	-0.008	60.393	0.001	0.001	0.000	0.000	0.000	0.000
166	P	166	GLY	0	0.031	0.035	60.059	-0.001	-0.001	0.000	0.000	0.000	0.000
167	P	167	ASN	0	-0.088	-0.062	58.491	0.000	0.000	0.000	0.000	0.000	0.000
168	P	168	TYR	0	-0.005	0.009	51.947	-0.001	-0.001	0.000	0.000	0.000	0.000
169	P	169	LYS	1	0.913	0.943	57.078	0.027	0.027	0.000	0.000	0.000	0.000
170	P	170	TYR	0	0.077	0.036	51.790	-0.002	-0.002	0.000	0.000	0.000	0.000
171	P	171	ILE	0	0.037	0.015	56.598	0.001	0.001	0.000	0.000	0.000	0.000
172	P	172	LYS	1	0.973	0.968	56.686	0.021	0.021	0.000	0.000	0.000	0.000
173	P	173	GLY	0	0.048	0.031	55.227	0.001	0.001	0.000	0.000	0.000	0.000
174	P	174	THR	0	-0.010	-0.003	55.632	-0.001	-0.001	0.000	0.000	0.000	0.000
175	P	175	SER	0	-0.057	-0.035	53.482	-0.001	-0.001	0.000	0.000	0.000	0.000
176	P	176	TYR	0	-0.015	0.013	48.438	0.000	0.000	0.000	0.000	0.000	0.000
177	P	177	THR	0	0.009	0.003	49.628	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	178	TYR	0	0.050	0.007	45.580	0.001	0.001	0.000	0.000	0.000	0.000
179	P	179	TYR	0	-0.024	-0.009	47.817	0.000	0.000	0.000	0.000	0.000	0.000
180	P	180	GLY	0	0.042	0.013	45.598	0.001	0.001	0.000	0.000	0.000	0.000
181	P	181	GLU	-1	-0.854	-0.899	39.553	-0.069	-0.069	0.000	0.000	0.000	0.000
182	P	182	SER	0	0.012	0.008	42.019	0.002	0.002	0.000	0.000	0.000	0.000
183	P	183	ASP	-1	-0.751	-0.858	40.117	-0.075	-0.075	0.000	0.000	0.000	0.000
184	P	184	ILE	0	0.010	0.002	40.447	-0.003	-0.003	0.000	0.000	0.000	0.000
185	P	185	ASP	-1	-0.777	-0.855	40.348	-0.067	-0.067	0.000	0.000	0.000	0.000
186	P	186	ARG	1	0.840	0.907	36.066	0.074	0.074	0.000	0.000	0.000	0.000
187	P	187	LEU	0	-0.019	-0.001	35.712	-0.005	-0.005	0.000	0.000	0.000	0.000
188	P	188	SER	0	-0.086	-0.043	36.626	-0.001	-0.001	0.000	0.000	0.000	0.000
189	P	189	ARG	1	0.756	0.823	36.643	0.077	0.077	0.000	0.000	0.000	0.000
190	P	190	TRP	0	0.036	0.027	28.690	-0.001	-0.001	0.000	0.000	0.000	0.000
191	P	191	ASP	-1	-0.818	-0.913	31.270	-0.111	-0.111	0.000	0.000	0.000	0.000
192	P	192	ILE	0	-0.010	0.004	30.378	-0.009	-0.009	0.000	0.000	0.000	0.000
193	P	193	LYS	1	0.829	0.901	27.681	0.121	0.121	0.000	0.000	0.000	0.000
194	P	194	GLU	-1	-0.874	-0.921	22.826	-0.215	-0.215	0.000	0.000	0.000	0.000
195	P	195	GLU	-1	-0.823	-0.894	25.510	-0.146	-0.146	0.000	0.000	0.000	0.000
196	P	196	ILE	0	-0.036	-0.026	25.547	-0.013	-0.013	0.000	0.000	0.000	0.000
197	P	197	PHE	0	-0.028	-0.014	22.948	0.009	0.009	0.000	0.000	0.000	0.000
198	P	198	SER	0	-0.046	-0.019	27.931	0.008	0.008	0.000	0.000	0.000	0.000
199	P	199	PHE	0	0.008	-0.002	28.585	-0.009	-0.009	0.000	0.000	0.000	0.000
200	P	200	MET	0	0.012	0.024	30.218	0.007	0.007	0.000	0.000	0.000	0.000
201	P	201	GLY	0	0.044	0.011	31.544	-0.007	-0.007	0.000	0.000	0.000	0.000
202	P	202	ILE	0	-0.051	-0.012	33.809	0.006	0.006	0.000	0.000	0.000	0.000
203	P	203	LEU	0	0.013	0.004	36.631	-0.002	-0.002	0.000	0.000	0.000	0.000
204	P	204	TYR	0	0.061	0.024	37.323	0.003	0.003	0.000	0.000	0.000	0.000
205	P	205	PRO	0	0.046	0.014	42.202	0.000	0.000	0.000	0.000	0.000	0.000
206	P	206	LYS	1	0.863	0.960	45.368	0.052	0.052	0.000	0.000	0.000	0.000
207	P	207	LEU	0	-0.006	-0.001	47.901	0.002	0.002	0.000	0.000	0.000	0.000
208	P	208	PRO	0	0.050	0.009	51.484	0.000	0.000	0.000	0.000	0.000	0.000
209	P	209	LYS	1	0.904	0.953	53.607	0.030	0.030	0.000	0.000	0.000	0.000
210	P	210	THR	0	0.008	0.021	51.517	0.001	0.001	0.000	0.000	0.000	0.000
211	P	211	PRO	0	0.003	0.009	49.867	-0.001	-0.001	0.000	0.000	0.000	0.000
212	P	212	ALA	0	0.000	-0.012	45.903	0.000	0.000	0.000	0.000	0.000	0.000
213	P	213	GLY	0	0.020	0.000	42.804	0.001	0.001	0.000	0.000	0.000	0.000
214	P	214	VAL	0	0.001	0.006	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
215	P	215	ARG	1	0.805	0.869	40.741	0.064	0.064	0.000	0.000	0.000	0.000
216	P	216	PHE	0	0.010	0.002	34.439	-0.003	-0.003	0.000	0.000	0.000	0.000
217	P	217	LEU	0	-0.028	-0.006	39.122	0.004	0.004	0.000	0.000	0.000	0.000
218	P	218	ASP	-1	-0.719	-0.859	38.306	-0.074	-0.074	0.000	0.000	0.000	0.000
219	P	219	ASP	-1	-0.930	-0.978	36.699	-0.084	-0.084	0.000	0.000	0.000	0.000
220	P	220	ILE	0	-0.098	-0.041	38.509	0.002	0.002	0.000	0.000	0.000	0.000
221	P	221	GLY	0	-0.009	0.002	42.053	0.003	0.003	0.000	0.000	0.000	0.000
222	P	222	ASN	0	-0.101	-0.061	43.474	0.005	0.005	0.000	0.000	0.000	0.000
223	P	223	GLU	-1	-0.821	-0.891	42.872	-0.061	-0.061	0.000	0.000	0.000	0.000
224	P	224	TYR	0	-0.024	-0.020	35.827	0.004	0.004	0.000	0.000	0.000	0.000
225	P	225	THR	0	-0.038	-0.038	38.859	0.002	0.002	0.000	0.000	0.000	0.000
226	P	226	ALA	0	-0.005	-0.004	41.665	-0.002	-0.002	0.000	0.000	0.000	0.000
227	P	227	ILE	0	0.002	0.016	38.029	0.001	0.001	0.000	0.000	0.000	0.000
228	P	228	VAL	0	-0.022	-0.008	42.243	0.000	0.000	0.000	0.000	0.000	0.000
229	P	229	PHE	0	0.034	0.023	42.318	0.001	0.001	0.000	0.000	0.000	0.000
230	P	230	LYS	1	0.815	0.879	47.807	0.036	0.036	0.000	0.000	0.000	0.000
231	P	231	THR	0	0.023	0.004	48.775	0.001	0.001	0.000	0.000	0.000	0.000
232	P	232	GLU	-1	-0.826	-0.895	51.701	-0.033	-0.033	0.000	0.000	0.000	0.000
233	P	233	GLN	0	-0.035	-0.015	52.982	0.001	0.001	0.000	0.000	0.000	0.000
234	P	234	VAL	0	0.000	0.010	49.774	-0.002	-0.002	0.000	0.000	0.000	0.000
235	P	235	GLN	0	0.003	0.008	46.157	0.001	0.001	0.000	0.000	0.000	0.000
236	P	236	ASP	-1	-0.817	-0.896	45.401	-0.040	-0.040	0.000	0.000	0.000	0.000
237	P	237	TYR	0	-0.033	-0.015	39.475	-0.002	-0.002	0.000	0.000	0.000	0.000
238	P	238	ILE	0	-0.014	-0.013	41.197	0.003	0.003	0.000	0.000	0.000	0.000
239	P	239	LEU	0	-0.015	0.008	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
240	P	240	ILE	0	-0.017	-0.017	36.009	0.004	0.004	0.000	0.000	0.000	0.000
241	P	241	ASN	0	0.028	-0.011	32.207	-0.011	-0.011	0.000	0.000	0.000	0.000
242	P	242	THR	0	0.037	0.024	33.252	0.003	0.003	0.000	0.000	0.000	0.000
243	P	243	ASP	-1	-0.766	-0.883	28.940	-0.116	-0.116	0.000	0.000	0.000	0.000
244	P	244	VAL	0	0.003	-0.013	32.112	0.006	0.006	0.000	0.000	0.000	0.000
245	P	245	ASN	0	-0.041	-0.011	30.711	0.010	0.010	0.000	0.000	0.000	0.000
246	P	246	ASP	-1	-0.847	-0.914	32.596	-0.071	-0.071	0.000	0.000	0.000	0.000
247	P	247	GLU	-1	-0.779	-0.785	34.758	-0.072	-0.072	0.000	0.000	0.000	0.000
248	P	248	THR	0	-0.057	-0.033	36.829	0.007	0.007	0.000	0.000	0.000	0.000
249	P	249	TYR	0	0.007	-0.033	38.517	-0.003	-0.003	0.000	0.000	0.000	0.000
250	P	250	GLN	0	0.024	0.024	40.026	0.003	0.003	0.000	0.000	0.000	0.000
251	P	251	GLY	0	0.021	0.018	42.148	-0.003	-0.003	0.000	0.000	0.000	0.000
252	P	252	TRP	0	-0.014	-0.012	40.185	0.002	0.002	0.000	0.000	0.000	0.000
253	P	253	LYS	1	0.819	0.880	44.828	0.037	0.037	0.000	0.000	0.000	0.000
254	P	254	GLY	0	0.019	0.019	46.655	0.002	0.002	0.000	0.000	0.000	0.000
255	P	255	THR	0	-0.016	-0.013	43.765	-0.002	-0.002	0.000	0.000	0.000	0.000
256	P	256	THR	0	-0.036	-0.014	45.267	0.001	0.001	0.000	0.000	0.000	0.000
257	P	257	ALA	0	0.029	0.018	43.574	-0.002	-0.002	0.000	0.000	0.000	0.000
258	P	258	LEU	0	-0.010	-0.009	45.478	0.002	0.002	0.000	0.000	0.000	0.000
259	P	259	ASN	0	0.021	0.005	44.961	-0.004	-0.004	0.000	0.000	0.000	0.000
260	P	260	LEU	0	0.002	-0.010	44.949	0.002	0.002	0.000	0.000	0.000	0.000
261	P	261	PHE	0	0.052	0.031	43.878	0.000	0.000	0.000	0.000	0.000	0.000
262	P	262	PRO	0	-0.035	-0.032	46.142	0.000	0.000	0.000	0.000	0.000	0.000
263	P	263	VAL	0	-0.051	-0.016	49.016	0.002	0.002	0.000	0.000	0.000	0.000
264	P	264	MET	0	-0.006	0.004	42.493	-0.001	-0.001	0.000	0.000	0.000	0.000
265	P	265	ASP	-1	-0.856	-0.923	47.437	-0.047	-0.047	0.000	0.000	0.000	0.000
266	P	266	PHE	0	-0.027	-0.035	47.290	-0.002	-0.002	0.000	0.000	0.000	0.000
267	P	267	GLU	-1	-0.977	-0.969	47.632	-0.044	-0.044	0.000	0.000	0.000	0.000
268	P	268	ARG	1	0.818	0.877	46.531	0.052	0.052	0.000	0.000	0.000	0.000
269	P	269	TYR	0	-0.066	-0.023	38.594	-0.005	-0.005	0.000	0.000	0.000	0.000
270	P	270	ARG	1	0.934	0.965	43.887	0.059	0.059	0.000	0.000	0.000	0.000
271	P	271	THR	0	-0.032	-0.027	39.026	0.000	0.000	0.000	0.000	0.000	0.000
272	P	272	ARG	1	0.887	0.925	35.458	0.077	0.077	0.000	0.000	0.000	0.000
273	P	273	ILE	0	-0.044	-0.013	33.929	-0.005	-0.005	0.000	0.000	0.000	0.000
274	P	274	ILE	0	-0.022	-0.010	32.483	0.004	0.004	0.000	0.000	0.000	0.000
275	P	275	GLU	-1	-0.883	-0.938	32.662	-0.106	-0.106	0.000	0.000	0.000	0.000
276	P	276	LYS	1	0.857	0.925	27.850	0.142	0.142	0.000	0.000	0.000	0.000
277	P	277	GLY	0	0.052	0.030	33.547	0.006	0.006	0.000	0.000	0.000	0.000
278	P	278	GLN	0	-0.041	-0.016	34.551	-0.008	-0.008	0.000	0.000	0.000	0.000
279	P	279	MET	0	-0.025	0.018	35.249	0.003	0.003	0.000	0.000	0.000	0.000
280	P	280	GLU	-1	-0.813	-0.888	37.111	-0.067	-0.067	0.000	0.000	0.000	0.000
281	P	281	LEU	0	0.025	0.008	37.730	0.001	0.001	0.000	0.000	0.000	0.000
282	P	282	ILE	0	-0.030	-0.014	41.471	0.003	0.003	0.000	0.000	0.000	0.000
283	P	283	ASN	0	-0.032	-0.034	45.060	0.000	0.000	0.000	0.000	0.000	0.000
284	P	284	LEU	0	0.026	0.024	40.517	0.001	0.001	0.000	0.000	0.000	0.000
285	P	285	SER	0	-0.121	-0.073	43.636	0.000	0.000	0.000	0.000	0.000	0.000
286	P	286	LYS	1	0.838	0.912	35.291	0.077	0.077	0.000	0.000	0.000	0.000
287	P	287	ALA	0	-0.001	-0.001	36.580	0.003	0.003	0.000	0.000	0.000	0.000
288	P	288	GLU	-1	-0.772	-0.841	32.712	-0.092	-0.092	0.000	0.000	0.000	0.000
289	P	289	PHE	0	0.022	-0.009	30.230	0.005	0.005	0.000	0.000	0.000	0.000
290	P	290	LYS	1	0.830	0.903	24.254	0.142	0.142	0.000	0.000	0.000	0.000
291	P	291	ILE	0	0.013	0.012	25.899	0.007	0.007	0.000	0.000	0.000	0.000
292	P	292	LYS	1	0.837	0.921	24.264	0.130	0.130	0.000	0.000	0.000	0.000
293	P	293	ARG	1	0.840	0.892	21.350	0.224	0.224	0.000	0.000	0.000	0.000
294	P	294	LYS	1	0.802	0.880	22.578	0.150	0.150	0.000	0.000	0.000	0.000
295	P	295	ALA	0	0.026	0.013	19.071	-0.001	-0.001	0.000	0.000	0.000	0.000
296	P	296	ASP	-1	-0.804	-0.901	20.097	-0.180	-0.180	0.000	0.000	0.000	0.000
297	P	297	PHE	0	-0.050	-0.033	17.252	0.003	0.003	0.000	0.000	0.000	0.000
298	P	298	VAL	0	0.027	0.031	13.433	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:1:GLY)