FMO DATABASE

FMODB ID: 9G992

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	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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3948911.671762
FMO2-HF: Nuclear repulsion	3829410.167158
FMO2-HF: Total energy	-119501.504604
FMO2-MP2: Total energy	-119854.168768

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.
-4.128	-1.953	1.045	-1.77	-1.45	-0.006

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 : 0.029 / q_NPA : 0.010

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	0.965	0.991	3.621	-0.536	0.337	-0.002	-0.584	-0.287	0.002
4	P	4	GLN	0	-0.065	-0.032	5.306	0.923	0.923	0.000	0.000	0.000	0.000
5	P	5	TYR	0	-0.010	-0.009	7.946	-0.147	-0.147	0.000	0.000	0.000	0.000
6	P	6	LYS	1	0.933	0.970	9.765	0.218	0.218	0.000	0.000	0.000	0.000
7	P	7	ILE	0	0.026	0.021	14.253	-0.042	-0.042	0.000	0.000	0.000	0.000
8	P	8	HIS	1	0.768	0.865	15.148	0.196	0.196	0.000	0.000	0.000	0.000
9	P	9	THR	0	0.039	0.015	19.893	-0.009	-0.009	0.000	0.000	0.000	0.000
10	P	10	ASN	0	-0.061	-0.056	22.925	-0.008	-0.008	0.000	0.000	0.000	0.000
11	P	11	LEU	0	0.031	0.022	18.202	0.004	0.004	0.000	0.000	0.000	0.000
12	P	12	ASP	-1	-0.867	-0.930	21.086	-0.169	-0.169	0.000	0.000	0.000	0.000
13	P	13	GLY	0	0.011	0.031	23.145	0.007	0.007	0.000	0.000	0.000	0.000
14	P	14	THR	0	-0.030	-0.045	24.680	0.001	0.001	0.000	0.000	0.000	0.000
15	P	15	ASP	-1	-0.923	-0.943	26.330	-0.039	-0.039	0.000	0.000	0.000	0.000
16	P	16	ASP	-1	-0.809	-0.884	20.337	-0.089	-0.089	0.000	0.000	0.000	0.000
17	P	17	LYS	1	0.864	0.940	22.280	-0.011	-0.011	0.000	0.000	0.000	0.000
18	P	18	VAL	0	-0.022	-0.023	15.653	-0.016	-0.016	0.000	0.000	0.000	0.000
19	P	19	TRP	0	-0.047	-0.011	17.987	0.041	0.041	0.000	0.000	0.000	0.000
20	P	20	ASP	-1	-0.772	-0.913	11.679	0.227	0.227	0.000	0.000	0.000	0.000
21	P	21	VAL	0	-0.019	-0.005	14.205	0.047	0.047	0.000	0.000	0.000	0.000
22	P	22	THR	0	-0.057	-0.026	8.356	-0.109	-0.109	0.000	0.000	0.000	0.000
23	P	23	ASN	0	-0.048	-0.038	8.352	0.262	0.262	0.000	0.000	0.000	0.000
24	P	24	GLY	0	0.010	0.031	12.403	0.012	0.012	0.000	0.000	0.000	0.000
25	P	25	LYS	1	0.839	0.905	15.959	-0.169	-0.169	0.000	0.000	0.000	0.000
26	P	26	VAL	0	0.032	0.030	18.653	-0.009	-0.009	0.000	0.000	0.000	0.000
27	P	27	ARG	1	0.837	0.928	14.173	-0.361	-0.361	0.000	0.000	0.000	0.000
28	P	28	PHE	0	0.032	0.017	15.577	-0.013	-0.013	0.000	0.000	0.000	0.000
29	P	29	TYR	0	-0.044	-0.020	14.571	0.019	0.019	0.000	0.000	0.000	0.000
30	P	30	GLN	0	-0.004	-0.005	15.867	-0.012	-0.012	0.000	0.000	0.000	0.000
31	P	31	PRO	0	0.039	0.044	15.343	0.017	0.017	0.000	0.000	0.000	0.000
32	P	32	SER	0	0.019	0.013	18.392	-0.018	-0.018	0.000	0.000	0.000	0.000
33	P	33	ASN	0	0.033	-0.002	20.500	-0.029	-0.029	0.000	0.000	0.000	0.000
34	P	34	LEU	0	0.018	0.024	15.009	0.000	0.000	0.000	0.000	0.000	0.000
35	P	35	GLY	0	-0.010	0.006	19.055	-0.027	-0.027	0.000	0.000	0.000	0.000
36	P	36	LEU	0	-0.044	-0.027	21.249	0.007	0.007	0.000	0.000	0.000	0.000
37	P	37	GLN	0	0.016	0.008	24.706	-0.005	-0.005	0.000	0.000	0.000	0.000
38	P	38	SER	0	0.004	-0.011	28.322	-0.001	-0.001	0.000	0.000	0.000	0.000
39	P	39	THR	0	0.031	0.020	30.713	0.007	0.007	0.000	0.000	0.000	0.000
40	P	40	ASN	0	0.043	0.007	33.348	-0.004	-0.004	0.000	0.000	0.000	0.000
41	P	41	ASN	0	-0.059	-0.026	36.808	0.007	0.007	0.000	0.000	0.000	0.000
42	P	42	ILE	0	-0.012	0.000	37.283	0.003	0.003	0.000	0.000	0.000	0.000
43	P	43	TRP	0	0.034	0.033	41.011	0.001	0.001	0.000	0.000	0.000	0.000
44	P	44	GLN	0	-0.001	-0.011	41.587	0.002	0.002	0.000	0.000	0.000	0.000
45	P	45	SER	0	-0.005	-0.005	45.752	0.003	0.003	0.000	0.000	0.000	0.000
46	P	46	ASN	0	-0.033	-0.024	49.325	0.001	0.001	0.000	0.000	0.000	0.000
47	P	47	GLY	0	0.051	0.033	45.689	0.001	0.001	0.000	0.000	0.000	0.000
48	P	48	ILE	0	-0.026	-0.017	44.629	-0.004	-0.004	0.000	0.000	0.000	0.000
49	P	49	GLY	0	0.001	0.009	42.499	0.001	0.001	0.000	0.000	0.000	0.000
50	P	50	VAL	0	-0.023	-0.008	43.553	-0.001	-0.001	0.000	0.000	0.000	0.000
51	P	51	MET	0	-0.015	-0.018	36.436	0.000	0.000	0.000	0.000	0.000	0.000
52	P	52	GLY	0	0.053	0.032	40.384	0.004	0.004	0.000	0.000	0.000	0.000
53	P	53	THR	0	-0.049	-0.023	39.002	-0.005	-0.005	0.000	0.000	0.000	0.000
54	P	54	ARG	1	0.998	1.001	28.693	0.158	0.158	0.000	0.000	0.000	0.000
55	P	55	SER	0	-0.034	-0.011	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
56	P	56	ILE	0	0.026	0.009	27.105	0.000	0.000	0.000	0.000	0.000	0.000
57	P	57	THR	0	-0.016	-0.012	29.153	0.010	0.010	0.000	0.000	0.000	0.000
58	P	58	GLN	0	0.040	0.006	23.185	-0.013	-0.013	0.000	0.000	0.000	0.000
59	P	59	PRO	0	-0.055	-0.011	24.001	0.014	0.014	0.000	0.000	0.000	0.000
60	P	60	GLN	0	0.017	-0.001	24.745	-0.012	-0.012	0.000	0.000	0.000	0.000
61	P	61	ILE	0	-0.076	-0.030	19.028	-0.013	-0.013	0.000	0.000	0.000	0.000
62	P	62	GLU	-1	-0.891	-0.943	22.609	-0.052	-0.052	0.000	0.000	0.000	0.000
63	P	63	PHE	0	-0.003	-0.012	15.958	-0.025	-0.025	0.000	0.000	0.000	0.000
64	P	64	LYS	1	0.890	0.931	19.992	0.031	0.031	0.000	0.000	0.000	0.000
65	P	65	LEU	0	-0.004	-0.008	19.735	0.000	0.000	0.000	0.000	0.000	0.000
66	P	66	GLU	-1	-0.910	-0.960	19.698	0.116	0.116	0.000	0.000	0.000	0.000
67	P	67	THR	0	-0.043	-0.043	20.385	0.003	0.003	0.000	0.000	0.000	0.000
68	P	68	PHE	0	-0.023	-0.031	18.549	0.019	0.019	0.000	0.000	0.000	0.000
69	P	69	GLY	0	0.030	0.018	21.804	0.015	0.015	0.000	0.000	0.000	0.000
70	P	70	GLU	-1	-0.912	-0.968	23.391	0.204	0.204	0.000	0.000	0.000	0.000
71	P	71	SER	0	-0.064	-0.039	26.801	-0.010	-0.010	0.000	0.000	0.000	0.000
72	P	72	LEU	0	0.075	0.026	29.408	0.001	0.001	0.000	0.000	0.000	0.000
73	P	73	GLU	-1	-0.942	-0.957	31.377	0.063	0.063	0.000	0.000	0.000	0.000
74	P	74	GLU	-1	-0.798	-0.892	24.892	0.142	0.142	0.000	0.000	0.000	0.000
75	P	75	ASN	0	0.038	0.032	25.616	0.003	0.003	0.000	0.000	0.000	0.000
76	P	76	TYR	0	0.007	0.002	27.833	-0.007	-0.007	0.000	0.000	0.000	0.000
77	P	77	GLN	0	-0.065	-0.025	28.836	-0.007	-0.007	0.000	0.000	0.000	0.000
78	P	78	LEU	0	0.002	0.000	22.661	-0.006	-0.006	0.000	0.000	0.000	0.000
79	P	79	MET	0	-0.001	0.011	25.573	-0.009	-0.009	0.000	0.000	0.000	0.000
80	P	80	LYS	1	0.922	0.966	27.193	-0.033	-0.033	0.000	0.000	0.000	0.000
81	P	81	ASP	-1	-0.869	-0.941	26.621	0.033	0.033	0.000	0.000	0.000	0.000
82	P	82	PHE	0	0.023	0.012	20.150	-0.009	-0.009	0.000	0.000	0.000	0.000
83	P	83	VAL	0	0.028	0.007	24.929	-0.012	-0.012	0.000	0.000	0.000	0.000
84	P	84	ASN	0	-0.068	-0.051	27.426	-0.012	-0.012	0.000	0.000	0.000	0.000
85	P	85	ASP	-1	-0.777	-0.881	25.321	0.002	0.002	0.000	0.000	0.000	0.000
86	P	86	ILE	0	-0.047	-0.022	22.898	-0.010	-0.010	0.000	0.000	0.000	0.000
87	P	87	LEU	0	-0.041	-0.032	26.525	-0.006	-0.006	0.000	0.000	0.000	0.000
88	P	88	SER	0	-0.079	-0.019	29.047	-0.002	-0.002	0.000	0.000	0.000	0.000
89	P	89	LYS	1	0.898	0.964	26.761	0.049	0.049	0.000	0.000	0.000	0.000
90	P	90	LYS	1	0.905	0.962	29.752	0.075	0.075	0.000	0.000	0.000	0.000
91	P	91	PHE	0	-0.038	-0.019	24.605	0.000	0.000	0.000	0.000	0.000	0.000
92	P	92	VAL	0	0.021	0.024	21.652	0.008	0.008	0.000	0.000	0.000	0.000
93	P	93	THR	0	0.003	-0.001	18.615	-0.006	-0.006	0.000	0.000	0.000	0.000
94	P	94	LEU	0	-0.032	-0.011	15.349	0.010	0.010	0.000	0.000	0.000	0.000
95	P	95	GLU	-1	-0.832	-0.901	11.631	-0.401	-0.401	0.000	0.000	0.000	0.000
96	P	96	TYR	0	-0.016	-0.029	10.746	-0.047	-0.047	0.000	0.000	0.000	0.000
97	P	97	GLN	0	0.009	0.001	6.960	0.115	0.115	0.000	0.000	0.000	0.000
98	P	98	THR	0	-0.022	-0.027	5.778	-0.186	-0.186	0.000	0.000	0.000	0.000
99	P	99	GLU	-1	-0.926	-0.965	2.775	-4.574	-3.311	1.048	-1.185	-1.126	-0.008
100	P	100	ILE	0	-0.028	-0.010	5.313	0.535	0.574	-0.001	-0.001	-0.037	0.000
101	P	101	PHE	0	-0.008	0.010	8.931	0.231	0.231	0.000	0.000	0.000	0.000
102	P	102	GLN	0	-0.013	-0.023	9.453	-0.259	-0.259	0.000	0.000	0.000	0.000
103	P	103	VAL	0	-0.030	0.003	11.678	0.103	0.103	0.000	0.000	0.000	0.000
104	P	104	TYR	0	0.005	-0.002	14.535	-0.021	-0.021	0.000	0.000	0.000	0.000
105	P	105	ALA	0	0.010	-0.003	17.337	0.000	0.000	0.000	0.000	0.000	0.000
106	P	106	ASP	-1	-0.816	-0.862	20.036	-0.162	-0.162	0.000	0.000	0.000	0.000
107	P	107	LEU	0	-0.034	-0.035	20.042	-0.004	-0.004	0.000	0.000	0.000	0.000
108	P	108	ALA	0	0.079	0.029	24.279	0.010	0.010	0.000	0.000	0.000	0.000
109	P	109	LEU	0	-0.049	-0.010	26.229	-0.004	-0.004	0.000	0.000	0.000	0.000
110	P	110	ALA	0	-0.008	0.003	27.752	0.002	0.002	0.000	0.000	0.000	0.000
111	P	111	ASP	-1	-0.897	-0.943	28.692	-0.047	-0.047	0.000	0.000	0.000	0.000
112	P	112	VAL	0	0.019	-0.003	26.847	-0.004	-0.004	0.000	0.000	0.000	0.000
113	P	113	THR	0	-0.036	-0.004	28.682	0.001	0.001	0.000	0.000	0.000	0.000
114	P	114	LYS	1	0.927	0.950	29.458	-0.023	-0.023	0.000	0.000	0.000	0.000
115	P	115	THR	0	-0.069	-0.027	30.950	-0.002	-0.002	0.000	0.000	0.000	0.000
116	P	116	GLU	-1	-0.928	-0.971	32.685	0.035	0.035	0.000	0.000	0.000	0.000
117	P	117	GLY	0	0.014	-0.002	32.383	-0.003	-0.003	0.000	0.000	0.000	0.000
118	P	118	TYR	0	-0.093	-0.028	30.006	0.005	0.005	0.000	0.000	0.000	0.000
119	P	119	GLY	0	0.076	0.057	28.016	-0.001	-0.001	0.000	0.000	0.000	0.000
120	P	120	LYS	1	0.933	0.949	24.922	-0.185	-0.185	0.000	0.000	0.000	0.000
121	P	121	ASN	0	-0.027	-0.029	27.497	0.016	0.016	0.000	0.000	0.000	0.000
122	P	122	GLY	0	0.038	0.017	29.592	-0.002	-0.002	0.000	0.000	0.000	0.000
123	P	123	THR	0	-0.055	-0.008	24.730	-0.009	-0.009	0.000	0.000	0.000	0.000
124	P	124	PHE	0	-0.017	-0.016	25.631	-0.010	-0.010	0.000	0.000	0.000	0.000
125	P	125	SER	0	0.017	-0.003	23.960	0.007	0.007	0.000	0.000	0.000	0.000
126	P	126	GLU	-1	-0.798	-0.891	24.729	0.018	0.018	0.000	0.000	0.000	0.000
127	P	127	LYS	1	0.880	0.946	24.539	0.028	0.028	0.000	0.000	0.000	0.000
128	P	128	ILE	0	-0.007	0.000	22.025	0.005	0.005	0.000	0.000	0.000	0.000
129	P	129	THR	0	0.036	-0.002	23.971	-0.016	-0.016	0.000	0.000	0.000	0.000
130	P	130	PHE	0	-0.035	-0.013	21.391	0.007	0.007	0.000	0.000	0.000	0.000
131	P	131	ASP	-1	-0.813	-0.905	25.395	-0.101	-0.101	0.000	0.000	0.000	0.000
132	P	132	ILE	0	-0.050	-0.039	22.880	-0.008	-0.008	0.000	0.000	0.000	0.000
133	P	133	ILE	0	-0.018	0.010	25.428	0.010	0.010	0.000	0.000	0.000	0.000
134	P	134	THR	0	-0.076	-0.044	23.731	0.003	0.003	0.000	0.000	0.000	0.000
135	P	135	LYS	1	0.827	0.909	19.814	0.263	0.263	0.000	0.000	0.000	0.000
136	P	136	TRP	0	-0.009	0.004	16.195	-0.018	-0.018	0.000	0.000	0.000	0.000
137	P	137	TYR	0	0.003	-0.030	19.096	0.015	0.015	0.000	0.000	0.000	0.000
138	P	138	THR	0	0.014	-0.002	16.671	-0.028	-0.028	0.000	0.000	0.000	0.000
139	P	139	TYR	0	0.029	0.012	19.353	0.029	0.029	0.000	0.000	0.000	0.000
140	P	140	GLU	-1	-0.847	-0.913	21.011	-0.226	-0.226	0.000	0.000	0.000	0.000
141	P	141	ASN	0	-0.026	-0.017	23.594	0.001	0.001	0.000	0.000	0.000	0.000
142	P	142	LEU	0	-0.005	0.011	26.070	-0.003	-0.003	0.000	0.000	0.000	0.000
143	P	143	THR	0	-0.022	-0.029	29.105	0.005	0.005	0.000	0.000	0.000	0.000
144	P	144	PHE	0	-0.023	0.001	31.943	-0.001	-0.001	0.000	0.000	0.000	0.000
145	P	145	ASP	-1	-0.858	-0.960	35.633	-0.072	-0.072	0.000	0.000	0.000	0.000
146	P	146	LYS	1	0.853	0.915	38.564	0.065	0.065	0.000	0.000	0.000	0.000
147	P	147	ILE	0	-0.041	-0.010	39.829	0.005	0.005	0.000	0.000	0.000	0.000
148	P	148	GLN	0	-0.041	-0.024	43.177	-0.002	-0.002	0.000	0.000	0.000	0.000
149	P	149	ASN	0	0.021	0.019	46.018	0.000	0.000	0.000	0.000	0.000	0.000
150	P	150	GLY	0	0.036	0.022	47.795	0.002	0.002	0.000	0.000	0.000	0.000
151	P	151	LYS	1	0.946	0.956	50.642	0.035	0.035	0.000	0.000	0.000	0.000
152	P	152	VAL	0	0.014	0.009	53.085	0.000	0.000	0.000	0.000	0.000	0.000
153	P	153	ILE	0	-0.004	-0.011	55.154	0.001	0.001	0.000	0.000	0.000	0.000
154	P	154	ALA	0	0.027	0.013	57.734	0.000	0.000	0.000	0.000	0.000	0.000
155	P	155	GLY	0	-0.004	-0.006	59.239	0.001	0.001	0.000	0.000	0.000	0.000
156	P	156	MET	0	-0.014	0.000	55.527	0.001	0.001	0.000	0.000	0.000	0.000
157	P	157	SER	0	0.032	0.028	53.249	-0.001	-0.001	0.000	0.000	0.000	0.000
158	P	158	LYS	1	0.891	0.967	48.494	0.045	0.045	0.000	0.000	0.000	0.000
159	P	159	ILE	0	-0.004	-0.010	52.323	-0.002	-0.002	0.000	0.000	0.000	0.000
160	P	160	TYR	0	0.019	0.016	51.727	0.002	0.002	0.000	0.000	0.000	0.000
161	P	161	GLY	0	0.034	0.030	57.386	0.000	0.000	0.000	0.000	0.000	0.000
162	P	162	GLY	0	-0.009	-0.007	60.442	0.001	0.001	0.000	0.000	0.000	0.000
163	P	163	THR	0	0.029	0.010	64.128	0.000	0.000	0.000	0.000	0.000	0.000
164	P	164	ALA	0	0.032	0.023	64.073	-0.001	-0.001	0.000	0.000	0.000	0.000
165	P	165	PRO	0	-0.037	-0.018	60.842	0.001	0.001	0.000	0.000	0.000	0.000
166	P	166	GLY	0	0.042	0.025	60.227	-0.001	-0.001	0.000	0.000	0.000	0.000
167	P	167	ASN	0	-0.085	-0.062	58.791	0.000	0.000	0.000	0.000	0.000	0.000
168	P	168	TYR	0	0.020	0.019	52.877	-0.001	-0.001	0.000	0.000	0.000	0.000
169	P	169	LYS	1	0.927	0.952	57.601	0.027	0.027	0.000	0.000	0.000	0.000
170	P	170	TYR	0	0.038	0.030	51.397	-0.001	-0.001	0.000	0.000	0.000	0.000
171	P	171	ILE	0	0.047	0.028	56.722	0.001	0.001	0.000	0.000	0.000	0.000
172	P	172	LYS	1	1.004	0.979	56.537	0.019	0.019	0.000	0.000	0.000	0.000
173	P	173	GLY	0	0.034	0.020	54.738	0.001	0.001	0.000	0.000	0.000	0.000
174	P	174	THR	0	-0.040	-0.013	55.597	-0.001	-0.001	0.000	0.000	0.000	0.000
175	P	175	SER	0	-0.066	-0.105	54.100	-0.001	-0.001	0.000	0.000	0.000	0.000
176	P	176	TYR	0	0.017	0.049	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
177	P	177	THR	0	-0.002	0.022	50.117	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	178	TYR	0	0.042	0.003	46.097	0.001	0.001	0.000	0.000	0.000	0.000
179	P	179	TYR	0	-0.033	-0.017	48.234	0.000	0.000	0.000	0.000	0.000	0.000
180	P	180	GLY	0	0.035	0.003	46.373	0.001	0.001	0.000	0.000	0.000	0.000
181	P	181	GLU	-1	-0.901	-0.940	40.108	-0.072	-0.072	0.000	0.000	0.000	0.000
182	P	182	SER	0	-0.012	-0.009	42.606	0.002	0.002	0.000	0.000	0.000	0.000
183	P	183	ASP	-1	-0.801	-0.917	40.364	-0.084	-0.084	0.000	0.000	0.000	0.000
184	P	184	ILE	0	-0.007	-0.004	40.875	-0.004	-0.004	0.000	0.000	0.000	0.000
185	P	185	ASP	-1	-0.819	-0.910	40.809	-0.072	-0.072	0.000	0.000	0.000	0.000
186	P	186	ARG	1	0.905	0.967	36.171	0.084	0.084	0.000	0.000	0.000	0.000
187	P	187	LEU	0	-0.016	0.004	35.896	-0.005	-0.005	0.000	0.000	0.000	0.000
188	P	188	SER	0	-0.088	-0.046	36.590	0.000	0.000	0.000	0.000	0.000	0.000
189	P	189	ARG	1	0.867	0.929	36.953	0.089	0.089	0.000	0.000	0.000	0.000
190	P	190	TRP	0	0.035	0.022	29.177	0.000	0.000	0.000	0.000	0.000	0.000
191	P	191	ASP	-1	-0.823	-0.910	31.898	-0.129	-0.129	0.000	0.000	0.000	0.000
192	P	192	ILE	0	-0.024	0.000	30.765	-0.012	-0.012	0.000	0.000	0.000	0.000
193	P	193	LYS	1	0.859	0.904	27.922	0.145	0.145	0.000	0.000	0.000	0.000
194	P	194	GLU	-1	-0.954	-0.985	23.734	-0.254	-0.254	0.000	0.000	0.000	0.000
195	P	195	GLU	-1	-0.854	-0.915	26.262	-0.179	-0.179	0.000	0.000	0.000	0.000
196	P	196	ILE	0	-0.050	-0.027	26.012	-0.016	-0.016	0.000	0.000	0.000	0.000
197	P	197	PHE	0	-0.064	-0.036	23.191	0.009	0.009	0.000	0.000	0.000	0.000
198	P	198	SER	0	-0.012	-0.007	28.167	0.008	0.008	0.000	0.000	0.000	0.000
199	P	199	PHE	0	0.010	-0.005	28.769	-0.011	-0.011	0.000	0.000	0.000	0.000
200	P	200	MET	0	0.011	0.021	30.177	0.007	0.007	0.000	0.000	0.000	0.000
201	P	201	GLY	0	0.025	0.010	31.522	-0.007	-0.007	0.000	0.000	0.000	0.000
202	P	202	ILE	0	-0.021	0.008	34.026	0.006	0.006	0.000	0.000	0.000	0.000
203	P	203	LEU	0	0.004	-0.002	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
204	P	204	TYR	0	0.073	0.032	37.139	0.003	0.003	0.000	0.000	0.000	0.000
205	P	205	PRO	0	0.006	-0.004	41.971	0.000	0.000	0.000	0.000	0.000	0.000
206	P	206	LYS	1	0.910	0.969	45.440	0.054	0.054	0.000	0.000	0.000	0.000
207	P	207	LEU	0	-0.037	-0.026	47.726	0.003	0.003	0.000	0.000	0.000	0.000
208	P	208	PRO	0	0.063	0.024	51.126	-0.001	-0.001	0.000	0.000	0.000	0.000
209	P	209	LYS	1	0.917	0.945	53.169	0.032	0.032	0.000	0.000	0.000	0.000
210	P	210	THR	0	-0.016	-0.003	51.310	0.001	0.001	0.000	0.000	0.000	0.000
211	P	211	PRO	0	0.003	0.004	49.685	0.000	0.000	0.000	0.000	0.000	0.000
212	P	212	ALA	0	0.005	-0.003	45.382	0.000	0.000	0.000	0.000	0.000	0.000
213	P	213	GLY	0	0.026	0.011	42.660	0.001	0.001	0.000	0.000	0.000	0.000
214	P	214	VAL	0	-0.003	0.003	38.136	0.000	0.000	0.000	0.000	0.000	0.000
215	P	215	ARG	1	0.843	0.912	41.214	0.071	0.071	0.000	0.000	0.000	0.000
216	P	216	PHE	0	-0.007	0.001	34.840	-0.003	-0.003	0.000	0.000	0.000	0.000
217	P	217	LEU	0	-0.015	-0.013	39.494	0.004	0.004	0.000	0.000	0.000	0.000
218	P	218	ASP	-1	-0.797	-0.903	38.816	-0.090	-0.090	0.000	0.000	0.000	0.000
219	P	219	ASP	-1	-0.909	-0.973	37.177	-0.101	-0.101	0.000	0.000	0.000	0.000
220	P	220	ILE	0	-0.095	-0.033	39.020	0.002	0.002	0.000	0.000	0.000	0.000
221	P	221	GLY	0	-0.027	-0.005	41.860	0.004	0.004	0.000	0.000	0.000	0.000
222	P	222	ASN	0	-0.031	-0.017	43.326	0.006	0.006	0.000	0.000	0.000	0.000
223	P	223	GLU	-1	-0.811	-0.884	43.344	-0.070	-0.070	0.000	0.000	0.000	0.000
224	P	224	TYR	0	0.012	0.018	36.837	0.003	0.003	0.000	0.000	0.000	0.000
225	P	225	THR	0	-0.037	-0.041	39.344	0.003	0.003	0.000	0.000	0.000	0.000
226	P	226	ALA	0	-0.002	0.003	41.959	-0.002	-0.002	0.000	0.000	0.000	0.000
227	P	227	ILE	0	0.011	0.030	38.386	0.002	0.002	0.000	0.000	0.000	0.000
228	P	228	VAL	0	-0.024	-0.018	42.491	0.000	0.000	0.000	0.000	0.000	0.000
229	P	229	PHE	0	0.046	0.020	42.117	0.001	0.001	0.000	0.000	0.000	0.000
230	P	230	LYS	1	0.920	0.959	47.583	0.040	0.040	0.000	0.000	0.000	0.000
231	P	231	THR	0	0.006	0.007	48.357	0.001	0.001	0.000	0.000	0.000	0.000
232	P	232	GLU	-1	-0.930	-0.966	51.444	-0.033	-0.033	0.000	0.000	0.000	0.000
233	P	233	GLN	0	-0.037	-0.019	52.517	0.000	0.000	0.000	0.000	0.000	0.000
234	P	234	VAL	0	-0.007	-0.012	49.498	-0.002	-0.002	0.000	0.000	0.000	0.000
235	P	235	GLN	0	-0.007	-0.009	45.714	0.001	0.001	0.000	0.000	0.000	0.000
236	P	236	ASP	-1	-0.856	-0.921	44.249	-0.039	-0.039	0.000	0.000	0.000	0.000
237	P	237	TYR	0	-0.021	-0.018	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
238	P	238	ILE	0	-0.030	-0.013	40.883	0.003	0.003	0.000	0.000	0.000	0.000
239	P	239	LEU	0	-0.013	0.008	34.751	-0.003	-0.003	0.000	0.000	0.000	0.000
240	P	240	ILE	0	-0.016	-0.021	35.995	0.004	0.004	0.000	0.000	0.000	0.000
241	P	241	ASN	0	0.060	0.014	31.240	-0.011	-0.011	0.000	0.000	0.000	0.000
242	P	242	THR	0	0.046	0.024	33.463	0.002	0.002	0.000	0.000	0.000	0.000
243	P	243	ASP	-1	-0.881	-0.936	29.922	-0.118	-0.118	0.000	0.000	0.000	0.000
244	P	244	VAL	0	0.000	-0.017	32.312	0.006	0.006	0.000	0.000	0.000	0.000
245	P	245	ASN	0	-0.065	-0.029	30.766	0.013	0.013	0.000	0.000	0.000	0.000
246	P	246	ASP	-1	-0.958	-0.989	32.225	-0.075	-0.075	0.000	0.000	0.000	0.000
247	P	247	GLU	-1	-0.846	-0.873	34.186	-0.079	-0.079	0.000	0.000	0.000	0.000
248	P	248	THR	0	-0.044	-0.019	36.251	0.007	0.007	0.000	0.000	0.000	0.000
249	P	249	TYR	0	-0.016	-0.040	38.242	-0.004	-0.004	0.000	0.000	0.000	0.000
250	P	250	GLN	0	0.013	0.010	38.783	0.002	0.002	0.000	0.000	0.000	0.000
251	P	251	GLY	0	0.003	0.014	41.548	-0.003	-0.003	0.000	0.000	0.000	0.000
252	P	252	TRP	0	0.004	0.001	39.329	0.003	0.003	0.000	0.000	0.000	0.000
253	P	253	LYS	1	0.903	0.953	43.916	0.035	0.035	0.000	0.000	0.000	0.000
254	P	254	GLY	0	0.002	-0.004	46.104	0.002	0.002	0.000	0.000	0.000	0.000
255	P	255	THR	0	-0.035	-0.029	43.071	-0.002	-0.002	0.000	0.000	0.000	0.000
256	P	256	THR	0	-0.014	0.001	44.445	0.001	0.001	0.000	0.000	0.000	0.000
257	P	257	ALA	0	0.023	0.026	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
258	P	258	LEU	0	0.000	-0.009	44.554	0.002	0.002	0.000	0.000	0.000	0.000
259	P	259	ASN	0	0.019	0.000	44.668	-0.005	-0.005	0.000	0.000	0.000	0.000
260	P	260	LEU	0	-0.003	-0.019	44.549	0.002	0.002	0.000	0.000	0.000	0.000
261	P	261	PHE	0	0.054	0.040	43.653	0.000	0.000	0.000	0.000	0.000	0.000
262	P	262	PRO	0	-0.059	-0.046	45.906	0.000	0.000	0.000	0.000	0.000	0.000
263	P	263	VAL	0	-0.030	-0.017	48.511	0.002	0.002	0.000	0.000	0.000	0.000
264	P	264	MET	0	-0.034	0.010	42.850	-0.001	-0.001	0.000	0.000	0.000	0.000
265	P	265	ASP	-1	-0.910	-0.949	47.752	-0.051	-0.051	0.000	0.000	0.000	0.000
266	P	266	PHE	0	-0.023	-0.038	47.184	-0.003	-0.003	0.000	0.000	0.000	0.000
267	P	267	GLU	-1	-0.950	-0.958	47.729	-0.051	-0.051	0.000	0.000	0.000	0.000
268	P	268	ARG	1	0.842	0.897	46.543	0.059	0.059	0.000	0.000	0.000	0.000
269	P	269	TYR	0	-0.085	-0.036	39.033	-0.006	-0.006	0.000	0.000	0.000	0.000
270	P	270	ARG	1	0.953	0.977	43.747	0.073	0.073	0.000	0.000	0.000	0.000
271	P	271	THR	0	-0.014	-0.021	39.386	0.000	0.000	0.000	0.000	0.000	0.000
272	P	272	ARG	1	1.009	1.023	35.402	0.096	0.096	0.000	0.000	0.000	0.000
273	P	273	ILE	0	-0.078	-0.036	34.442	-0.006	-0.006	0.000	0.000	0.000	0.000
274	P	274	ILE	0	-0.033	-0.010	32.893	0.005	0.005	0.000	0.000	0.000	0.000
275	P	275	GLU	-1	-0.895	-0.945	33.178	-0.125	-0.125	0.000	0.000	0.000	0.000
276	P	276	LYS	1	0.899	0.943	29.669	0.160	0.160	0.000	0.000	0.000	0.000
277	P	277	GLY	0	0.044	0.021	33.922	0.008	0.008	0.000	0.000	0.000	0.000
278	P	278	GLN	0	-0.028	-0.013	35.019	-0.010	-0.010	0.000	0.000	0.000	0.000
279	P	279	MET	0	-0.032	0.013	35.679	0.004	0.004	0.000	0.000	0.000	0.000
280	P	280	GLU	-1	-0.876	-0.944	37.653	-0.075	-0.075	0.000	0.000	0.000	0.000
281	P	281	LEU	0	0.022	0.005	38.000	0.001	0.001	0.000	0.000	0.000	0.000
282	P	282	ILE	0	-0.029	-0.015	41.623	0.003	0.003	0.000	0.000	0.000	0.000
283	P	283	ASN	0	-0.025	-0.018	45.084	0.001	0.001	0.000	0.000	0.000	0.000
284	P	284	LEU	0	0.043	0.035	40.347	0.002	0.002	0.000	0.000	0.000	0.000
285	P	285	SER	0	-0.132	-0.069	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
286	P	286	LYS	1	0.966	0.992	35.792	0.073	0.073	0.000	0.000	0.000	0.000
287	P	287	ALA	0	-0.007	-0.002	36.393	0.004	0.004	0.000	0.000	0.000	0.000
288	P	288	GLU	-1	-0.874	-0.899	31.913	-0.097	-0.097	0.000	0.000	0.000	0.000
289	P	289	PHE	0	0.030	-0.008	30.462	0.006	0.006	0.000	0.000	0.000	0.000
290	P	290	LYS	1	0.844	0.925	24.136	0.140	0.140	0.000	0.000	0.000	0.000
291	P	291	ILE	0	-0.006	-0.013	26.369	0.007	0.007	0.000	0.000	0.000	0.000
292	P	292	LYS	1	0.946	0.999	24.054	0.146	0.146	0.000	0.000	0.000	0.000
293	P	293	ARG	1	0.886	0.927	21.817	0.263	0.263	0.000	0.000	0.000	0.000
294	P	294	LYS	1	0.874	0.930	22.768	0.180	0.180	0.000	0.000	0.000	0.000
295	P	295	ALA	0	0.009	0.005	19.537	-0.007	-0.007	0.000	0.000	0.000	0.000
296	P	296	ASP	-1	-0.877	-0.931	21.127	-0.220	-0.220	0.000	0.000	0.000	0.000
297	P	297	PHE	0	-0.023	-0.024	17.290	0.002	0.002	0.000	0.000	0.000	0.000
298	P	298	VAL	0	0.007	0.020	13.842	0.006	0.006	0.000	0.000	0.000	0.000

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