FMO DATABASE

FMODB ID: M3YYZ

Calculation Name: 2WZP-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3952157.825461
FMO2-HF: Nuclear repulsion	3832654.838948
FMO2-HF: Total energy	-119502.986512
FMO2-MP2: Total energy	-119855.788448

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(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.
-5.463	-2.224	1.589	-2.723	-2.105	-0.018

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 : 0.028 / q_NPA : 0.011

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	0.941	0.980	3.681	-0.546	0.325	-0.003	-0.584	-0.285	0.002
4	P	4	GLN	0	-0.034	-0.011	5.347	0.640	0.640	0.000	0.000	0.000	0.000
5	P	5	TYR	0	-0.005	-0.005	7.997	-0.161	-0.161	0.000	0.000	0.000	0.000
6	P	6	LYS	1	0.866	0.935	9.492	0.023	0.023	0.000	0.000	0.000	0.000
7	P	7	ILE	0	0.032	0.024	14.297	-0.044	-0.044	0.000	0.000	0.000	0.000
8	P	8	HIS	1	0.778	0.857	15.089	0.160	0.160	0.000	0.000	0.000	0.000
9	P	9	THR	0	0.036	0.011	19.926	-0.010	-0.010	0.000	0.000	0.000	0.000
10	P	10	ASN	0	-0.063	-0.061	22.948	-0.008	-0.008	0.000	0.000	0.000	0.000
11	P	11	LEU	0	0.023	0.022	18.197	0.005	0.005	0.000	0.000	0.000	0.000
12	P	12	ASP	-1	-0.833	-0.907	20.997	-0.160	-0.160	0.000	0.000	0.000	0.000
13	P	13	GLY	0	0.013	0.030	23.151	0.005	0.005	0.000	0.000	0.000	0.000
14	P	14	THR	0	-0.027	-0.042	24.694	0.002	0.002	0.000	0.000	0.000	0.000
15	P	15	ASP	-1	-0.893	-0.933	26.347	-0.029	-0.029	0.000	0.000	0.000	0.000
16	P	16	ASP	-1	-0.790	-0.863	20.372	-0.068	-0.068	0.000	0.000	0.000	0.000
17	P	17	LYS	1	0.833	0.905	22.323	-0.022	-0.022	0.000	0.000	0.000	0.000
18	P	18	VAL	0	-0.012	-0.018	15.714	-0.014	-0.014	0.000	0.000	0.000	0.000
19	P	19	TRP	0	-0.041	-0.021	18.037	0.043	0.043	0.000	0.000	0.000	0.000
20	P	20	ASP	-1	-0.754	-0.880	11.513	0.302	0.302	0.000	0.000	0.000	0.000
21	P	21	VAL	0	0.005	0.005	14.285	0.048	0.048	0.000	0.000	0.000	0.000
22	P	22	THR	0	-0.049	-0.024	8.362	-0.103	-0.103	0.000	0.000	0.000	0.000
23	P	23	ASN	0	-0.058	-0.069	8.711	0.326	0.326	0.000	0.000	0.000	0.000
24	P	24	GLY	0	0.007	0.026	12.469	0.006	0.006	0.000	0.000	0.000	0.000
25	P	25	LYS	1	0.796	0.872	16.022	-0.184	-0.184	0.000	0.000	0.000	0.000
26	P	26	VAL	0	0.034	0.032	18.735	-0.011	-0.011	0.000	0.000	0.000	0.000
27	P	27	ARG	1	0.817	0.914	14.458	-0.418	-0.418	0.000	0.000	0.000	0.000
28	P	28	PHE	0	0.036	0.021	15.648	-0.019	-0.019	0.000	0.000	0.000	0.000
29	P	29	TYR	0	-0.054	-0.032	14.079	0.030	0.030	0.000	0.000	0.000	0.000
30	P	30	GLN	0	-0.014	-0.012	15.867	-0.021	-0.021	0.000	0.000	0.000	0.000
31	P	31	PRO	0	0.039	0.044	15.359	0.014	0.014	0.000	0.000	0.000	0.000
32	P	32	SER	0	0.014	0.012	18.392	-0.017	-0.017	0.000	0.000	0.000	0.000
33	P	33	ASN	0	0.026	-0.005	20.509	-0.027	-0.027	0.000	0.000	0.000	0.000
34	P	34	LEU	0	0.028	0.029	14.908	0.001	0.001	0.000	0.000	0.000	0.000
35	P	35	GLY	0	-0.015	0.001	19.058	-0.029	-0.029	0.000	0.000	0.000	0.000
36	P	36	LEU	0	-0.045	-0.027	21.253	0.007	0.007	0.000	0.000	0.000	0.000
37	P	37	GLN	0	0.019	0.006	24.709	-0.004	-0.004	0.000	0.000	0.000	0.000
38	P	38	SER	0	-0.014	-0.022	28.325	-0.004	-0.004	0.000	0.000	0.000	0.000
39	P	39	THR	0	0.029	0.021	30.717	0.007	0.007	0.000	0.000	0.000	0.000
40	P	40	ASN	0	0.051	0.003	33.256	-0.005	-0.005	0.000	0.000	0.000	0.000
41	P	41	ASN	0	-0.057	-0.027	36.812	0.006	0.006	0.000	0.000	0.000	0.000
42	P	42	ILE	0	-0.008	0.006	37.112	0.003	0.003	0.000	0.000	0.000	0.000
43	P	43	TRP	0	0.035	0.031	41.015	0.001	0.001	0.000	0.000	0.000	0.000
44	P	44	GLN	0	0.006	-0.006	41.520	0.002	0.002	0.000	0.000	0.000	0.000
45	P	45	SER	0	-0.016	-0.006	45.756	0.003	0.003	0.000	0.000	0.000	0.000
46	P	46	ASN	0	-0.011	-0.018	49.329	0.001	0.001	0.000	0.000	0.000	0.000
47	P	47	GLY	0	0.041	0.026	45.692	0.000	0.000	0.000	0.000	0.000	0.000
48	P	48	ILE	0	-0.030	-0.017	44.633	-0.004	-0.004	0.000	0.000	0.000	0.000
49	P	49	GLY	0	0.000	0.009	42.503	0.001	0.001	0.000	0.000	0.000	0.000
50	P	50	VAL	0	-0.022	-0.007	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
51	P	51	MET	0	-0.020	-0.020	36.335	0.000	0.000	0.000	0.000	0.000	0.000
52	P	52	GLY	0	0.057	0.032	40.393	0.003	0.003	0.000	0.000	0.000	0.000
53	P	53	THR	0	-0.008	-0.004	38.692	-0.002	-0.002	0.000	0.000	0.000	0.000
54	P	54	ARG	1	0.935	0.980	28.678	0.152	0.152	0.000	0.000	0.000	0.000
55	P	55	SER	0	-0.019	-0.009	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
56	P	56	ILE	0	0.018	0.011	26.965	0.000	0.000	0.000	0.000	0.000	0.000
57	P	57	THR	0	-0.022	-0.011	29.156	0.010	0.010	0.000	0.000	0.000	0.000
58	P	58	GLN	0	0.001	-0.008	23.461	-0.014	-0.014	0.000	0.000	0.000	0.000
59	P	59	PRO	0	-0.053	-0.009	23.916	0.014	0.014	0.000	0.000	0.000	0.000
60	P	60	GLN	0	-0.006	-0.014	24.781	-0.011	-0.011	0.000	0.000	0.000	0.000
61	P	61	ILE	0	-0.068	-0.025	19.161	-0.012	-0.012	0.000	0.000	0.000	0.000
62	P	62	GLU	-1	-0.817	-0.884	22.656	-0.030	-0.030	0.000	0.000	0.000	0.000
63	P	63	PHE	0	0.007	-0.008	15.967	-0.023	-0.023	0.000	0.000	0.000	0.000
64	P	64	LYS	1	0.919	0.953	20.065	0.014	0.014	0.000	0.000	0.000	0.000
65	P	65	LEU	0	-0.010	-0.009	19.803	0.004	0.004	0.000	0.000	0.000	0.000
66	P	66	GLU	-1	-0.850	-0.917	19.786	0.134	0.134	0.000	0.000	0.000	0.000
67	P	67	THR	0	-0.039	-0.041	20.456	0.005	0.005	0.000	0.000	0.000	0.000
68	P	68	PHE	0	-0.052	-0.043	18.706	0.019	0.019	0.000	0.000	0.000	0.000
69	P	69	GLY	0	0.040	0.028	21.874	0.015	0.015	0.000	0.000	0.000	0.000
70	P	70	GLU	-1	-0.855	-0.935	23.445	0.217	0.217	0.000	0.000	0.000	0.000
71	P	71	SER	0	-0.055	-0.023	26.867	-0.011	-0.011	0.000	0.000	0.000	0.000
72	P	72	LEU	0	0.081	0.035	29.477	0.002	0.002	0.000	0.000	0.000	0.000
73	P	73	GLU	-1	-0.941	-0.959	31.445	0.074	0.074	0.000	0.000	0.000	0.000
74	P	74	GLU	-1	-0.794	-0.883	25.092	0.159	0.159	0.000	0.000	0.000	0.000
75	P	75	ASN	0	0.038	0.025	25.752	0.005	0.005	0.000	0.000	0.000	0.000
76	P	76	TYR	0	0.018	0.008	27.901	-0.006	-0.006	0.000	0.000	0.000	0.000
77	P	77	GLN	0	-0.064	-0.039	28.956	-0.009	-0.009	0.000	0.000	0.000	0.000
78	P	78	LEU	0	-0.008	-0.006	22.673	-0.005	-0.005	0.000	0.000	0.000	0.000
79	P	79	MET	0	0.009	0.017	25.635	-0.007	-0.007	0.000	0.000	0.000	0.000
80	P	80	LYS	1	0.858	0.938	27.259	-0.048	-0.048	0.000	0.000	0.000	0.000
81	P	81	ASP	-1	-0.811	-0.899	26.887	0.043	0.043	0.000	0.000	0.000	0.000
82	P	82	PHE	0	0.034	0.020	20.201	-0.008	-0.008	0.000	0.000	0.000	0.000
83	P	83	VAL	0	0.032	0.011	24.987	-0.012	-0.012	0.000	0.000	0.000	0.000
84	P	84	ASN	0	-0.069	-0.055	27.484	-0.013	-0.013	0.000	0.000	0.000	0.000
85	P	85	ASP	-1	-0.770	-0.844	25.103	0.020	0.020	0.000	0.000	0.000	0.000
86	P	86	ILE	0	-0.044	-0.019	23.009	-0.011	-0.011	0.000	0.000	0.000	0.000
87	P	87	LEU	0	-0.035	-0.028	26.573	-0.006	-0.006	0.000	0.000	0.000	0.000
88	P	88	SER	0	-0.082	-0.020	28.974	-0.002	-0.002	0.000	0.000	0.000	0.000
89	P	89	LYS	1	0.854	0.941	26.881	0.034	0.034	0.000	0.000	0.000	0.000
90	P	90	LYS	1	0.834	0.914	29.790	0.067	0.067	0.000	0.000	0.000	0.000
91	P	91	PHE	0	-0.033	-0.017	24.785	-0.001	-0.001	0.000	0.000	0.000	0.000
92	P	92	VAL	0	0.016	0.024	21.829	0.008	0.008	0.000	0.000	0.000	0.000
93	P	93	THR	0	-0.011	-0.012	18.824	-0.007	-0.007	0.000	0.000	0.000	0.000
94	P	94	LEU	0	-0.036	-0.008	15.253	0.013	0.013	0.000	0.000	0.000	0.000
95	P	95	GLU	-1	-0.785	-0.849	11.880	-0.320	-0.320	0.000	0.000	0.000	0.000
96	P	96	TYR	0	-0.020	-0.033	10.900	-0.033	-0.033	0.000	0.000	0.000	0.000
97	P	97	GLN	0	0.000	-0.001	6.695	0.115	0.115	0.000	0.000	0.000	0.000
98	P	98	THR	0	-0.016	-0.019	5.808	-0.141	-0.141	0.000	0.000	0.000	0.000
99	P	99	GLU	-1	-0.913	-0.960	2.684	-5.664	-3.335	1.593	-2.138	-1.783	-0.020
100	P	100	ILE	0	-0.033	-0.012	5.313	0.541	0.580	-0.001	-0.001	-0.037	0.000
101	P	101	PHE	0	-0.012	0.002	8.939	0.229	0.229	0.000	0.000	0.000	0.000
102	P	102	GLN	0	-0.008	-0.027	9.440	-0.282	-0.282	0.000	0.000	0.000	0.000
103	P	103	VAL	0	-0.028	0.004	11.669	0.096	0.096	0.000	0.000	0.000	0.000
104	P	104	TYR	0	-0.026	-0.034	14.235	-0.005	-0.005	0.000	0.000	0.000	0.000
105	P	105	ALA	0	0.011	-0.002	17.351	-0.002	-0.002	0.000	0.000	0.000	0.000
106	P	106	ASP	-1	-0.787	-0.841	20.059	-0.145	-0.145	0.000	0.000	0.000	0.000
107	P	107	LEU	0	-0.030	-0.032	20.136	-0.004	-0.004	0.000	0.000	0.000	0.000
108	P	108	ALA	0	0.082	0.030	24.315	0.009	0.009	0.000	0.000	0.000	0.000
109	P	109	LEU	0	-0.058	-0.014	26.220	-0.004	-0.004	0.000	0.000	0.000	0.000
110	P	110	ALA	0	-0.008	0.006	27.802	0.001	0.001	0.000	0.000	0.000	0.000
111	P	111	ASP	-1	-0.890	-0.936	28.747	-0.033	-0.033	0.000	0.000	0.000	0.000
112	P	112	VAL	0	0.019	-0.005	26.918	-0.002	-0.002	0.000	0.000	0.000	0.000
113	P	113	THR	0	-0.050	-0.029	28.750	-0.001	-0.001	0.000	0.000	0.000	0.000
114	P	114	LYS	1	0.915	0.947	29.526	-0.034	-0.034	0.000	0.000	0.000	0.000
115	P	115	THR	0	-0.085	-0.046	30.965	-0.003	-0.003	0.000	0.000	0.000	0.000
116	P	116	GLU	-1	-0.934	-0.971	32.756	0.046	0.046	0.000	0.000	0.000	0.000
117	P	117	GLY	0	0.016	0.000	32.460	-0.004	-0.004	0.000	0.000	0.000	0.000
118	P	118	TYR	0	-0.095	-0.041	30.119	0.006	0.006	0.000	0.000	0.000	0.000
119	P	119	GLY	0	0.078	0.059	28.017	-0.001	-0.001	0.000	0.000	0.000	0.000
120	P	120	LYS	1	0.931	0.952	24.831	-0.204	-0.204	0.000	0.000	0.000	0.000
121	P	121	ASN	0	-0.050	-0.054	27.701	0.012	0.012	0.000	0.000	0.000	0.000
122	P	122	GLY	0	0.037	0.013	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
123	P	123	THR	0	-0.059	-0.006	24.499	-0.009	-0.009	0.000	0.000	0.000	0.000
124	P	124	PHE	0	0.000	-0.014	25.711	-0.011	-0.011	0.000	0.000	0.000	0.000
125	P	125	SER	0	-0.018	-0.033	23.994	0.008	0.008	0.000	0.000	0.000	0.000
126	P	126	GLU	-1	-0.768	-0.842	24.796	0.027	0.027	0.000	0.000	0.000	0.000
127	P	127	LYS	1	0.794	0.883	24.607	0.023	0.023	0.000	0.000	0.000	0.000
128	P	128	ILE	0	-0.011	-0.003	22.079	0.004	0.004	0.000	0.000	0.000	0.000
129	P	129	THR	0	0.016	-0.018	24.030	-0.014	-0.014	0.000	0.000	0.000	0.000
130	P	130	PHE	0	-0.029	-0.015	21.727	0.007	0.007	0.000	0.000	0.000	0.000
131	P	131	ASP	-1	-0.791	-0.886	25.442	-0.089	-0.089	0.000	0.000	0.000	0.000
132	P	132	ILE	0	-0.043	-0.039	22.854	-0.008	-0.008	0.000	0.000	0.000	0.000
133	P	133	ILE	0	-0.021	0.008	25.450	0.008	0.008	0.000	0.000	0.000	0.000
134	P	134	THR	0	-0.056	-0.035	23.550	0.001	0.001	0.000	0.000	0.000	0.000
135	P	135	LYS	1	0.817	0.914	19.750	0.253	0.253	0.000	0.000	0.000	0.000
136	P	136	TRP	0	-0.006	-0.009	16.301	-0.019	-0.019	0.000	0.000	0.000	0.000
137	P	137	TYR	0	0.003	-0.026	19.098	0.011	0.011	0.000	0.000	0.000	0.000
138	P	138	THR	0	0.025	0.000	16.668	-0.027	-0.027	0.000	0.000	0.000	0.000
139	P	139	TYR	0	0.031	0.012	19.343	0.028	0.028	0.000	0.000	0.000	0.000
140	P	140	GLU	-1	-0.862	-0.911	20.990	-0.231	-0.231	0.000	0.000	0.000	0.000
141	P	141	ASN	0	-0.045	-0.023	23.570	0.007	0.007	0.000	0.000	0.000	0.000
142	P	142	LEU	0	0.007	0.011	26.044	-0.005	-0.005	0.000	0.000	0.000	0.000
143	P	143	THR	0	-0.038	-0.032	29.074	0.005	0.005	0.000	0.000	0.000	0.000
144	P	144	PHE	0	-0.035	-0.002	31.740	-0.002	-0.002	0.000	0.000	0.000	0.000
145	P	145	ASP	-1	-0.822	-0.950	35.599	-0.071	-0.071	0.000	0.000	0.000	0.000
146	P	146	LYS	1	0.848	0.908	38.527	0.066	0.066	0.000	0.000	0.000	0.000
147	P	147	ILE	0	-0.040	-0.012	40.198	0.005	0.005	0.000	0.000	0.000	0.000
148	P	148	GLN	0	-0.039	-0.018	43.134	-0.002	-0.002	0.000	0.000	0.000	0.000
149	P	149	ASN	0	0.020	0.006	45.881	-0.001	-0.001	0.000	0.000	0.000	0.000
150	P	150	GLY	0	0.033	0.020	47.746	0.002	0.002	0.000	0.000	0.000	0.000
151	P	151	LYS	1	0.948	0.958	50.592	0.036	0.036	0.000	0.000	0.000	0.000
152	P	152	VAL	0	0.010	0.006	53.104	0.000	0.000	0.000	0.000	0.000	0.000
153	P	153	ILE	0	-0.001	-0.007	55.133	0.001	0.001	0.000	0.000	0.000	0.000
154	P	154	ALA	0	0.024	0.011	57.709	0.000	0.000	0.000	0.000	0.000	0.000
155	P	155	GLY	0	0.003	-0.002	59.240	0.001	0.001	0.000	0.000	0.000	0.000
156	P	156	MET	0	-0.019	-0.005	55.532	0.001	0.001	0.000	0.000	0.000	0.000
157	P	157	SER	0	0.027	0.027	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
158	P	158	LYS	1	0.891	0.964	48.301	0.047	0.047	0.000	0.000	0.000	0.000
159	P	159	ILE	0	-0.002	-0.010	52.322	-0.002	-0.002	0.000	0.000	0.000	0.000
160	P	160	TYR	0	0.018	0.016	52.423	0.001	0.001	0.000	0.000	0.000	0.000
161	P	161	GLY	0	0.036	0.031	57.385	0.000	0.000	0.000	0.000	0.000	0.000
162	P	162	GLY	0	-0.009	-0.008	60.441	0.001	0.001	0.000	0.000	0.000	0.000
163	P	163	THR	0	0.036	0.016	64.127	0.000	0.000	0.000	0.000	0.000	0.000
164	P	164	ALA	0	0.027	0.018	64.072	-0.001	-0.001	0.000	0.000	0.000	0.000
165	P	165	PRO	0	-0.038	-0.017	60.844	0.001	0.001	0.000	0.000	0.000	0.000
166	P	166	GLY	0	0.047	0.026	60.226	-0.001	-0.001	0.000	0.000	0.000	0.000
167	P	167	ASN	0	-0.091	-0.058	58.797	0.000	0.000	0.000	0.000	0.000	0.000
168	P	168	TYR	0	-0.007	0.006	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
169	P	169	LYS	1	0.927	0.946	57.607	0.029	0.029	0.000	0.000	0.000	0.000
170	P	170	TYR	0	0.049	0.031	51.821	-0.002	-0.002	0.000	0.000	0.000	0.000
171	P	171	ILE	0	0.054	0.030	56.761	0.001	0.001	0.000	0.000	0.000	0.000
172	P	172	LYS	1	1.004	0.981	56.593	0.021	0.021	0.000	0.000	0.000	0.000
173	P	173	GLY	0	0.034	0.021	54.749	0.001	0.001	0.000	0.000	0.000	0.000
174	P	174	THR	0	0.010	0.005	55.539	0.000	0.000	0.000	0.000	0.000	0.000
175	P	175	SER	0	-0.150	-0.088	54.077	-0.001	-0.001	0.000	0.000	0.000	0.000
176	P	176	TYR	0	0.053	0.025	48.763	-0.001	-0.001	0.000	0.000	0.000	0.000
177	P	177	THR	0	0.005	0.022	50.056	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	178	TYR	0	0.039	-0.002	46.115	0.001	0.001	0.000	0.000	0.000	0.000
179	P	179	TYR	0	-0.019	-0.012	48.146	0.000	0.000	0.000	0.000	0.000	0.000
180	P	180	GLY	0	0.033	0.006	46.320	0.001	0.001	0.000	0.000	0.000	0.000
181	P	181	GLU	-1	-0.857	-0.896	39.950	-0.076	-0.076	0.000	0.000	0.000	0.000
182	P	182	SER	0	0.009	0.013	42.487	0.002	0.002	0.000	0.000	0.000	0.000
183	P	183	ASP	-1	-0.757	-0.870	40.458	-0.085	-0.085	0.000	0.000	0.000	0.000
184	P	184	ILE	0	0.006	0.003	40.874	-0.004	-0.004	0.000	0.000	0.000	0.000
185	P	185	ASP	-1	-0.795	-0.873	40.763	-0.075	-0.075	0.000	0.000	0.000	0.000
186	P	186	ARG	1	0.859	0.911	36.495	0.084	0.084	0.000	0.000	0.000	0.000
187	P	187	LEU	0	-0.024	0.001	36.017	-0.005	-0.005	0.000	0.000	0.000	0.000
188	P	188	SER	0	-0.103	-0.046	36.550	0.000	0.000	0.000	0.000	0.000	0.000
189	P	189	ARG	1	0.768	0.837	36.917	0.088	0.088	0.000	0.000	0.000	0.000
190	P	190	TRP	0	0.031	0.021	29.250	-0.001	-0.001	0.000	0.000	0.000	0.000
191	P	191	ASP	-1	-0.804	-0.902	31.840	-0.130	-0.130	0.000	0.000	0.000	0.000
192	P	192	ILE	0	-0.014	0.006	30.765	-0.012	-0.012	0.000	0.000	0.000	0.000
193	P	193	LYS	1	0.844	0.902	27.941	0.145	0.145	0.000	0.000	0.000	0.000
194	P	194	GLU	-1	-0.907	-0.957	23.067	-0.265	-0.265	0.000	0.000	0.000	0.000
195	P	195	GLU	-1	-0.814	-0.887	26.129	-0.174	-0.174	0.000	0.000	0.000	0.000
196	P	196	ILE	0	-0.033	-0.024	26.013	-0.015	-0.015	0.000	0.000	0.000	0.000
197	P	197	PHE	0	-0.048	-0.028	23.483	0.008	0.008	0.000	0.000	0.000	0.000
198	P	198	SER	0	-0.018	-0.008	28.165	0.009	0.009	0.000	0.000	0.000	0.000
199	P	199	PHE	0	0.004	-0.004	28.761	-0.011	-0.011	0.000	0.000	0.000	0.000
200	P	200	MET	0	0.021	0.022	30.103	0.007	0.007	0.000	0.000	0.000	0.000
201	P	201	GLY	0	0.026	0.011	31.508	-0.007	-0.007	0.000	0.000	0.000	0.000
202	P	202	ILE	0	-0.032	0.002	34.012	0.006	0.006	0.000	0.000	0.000	0.000
203	P	203	LEU	0	0.008	0.001	36.398	-0.002	-0.002	0.000	0.000	0.000	0.000
204	P	204	TYR	0	0.078	0.033	37.037	0.004	0.004	0.000	0.000	0.000	0.000
205	P	205	PRO	0	0.004	-0.005	41.949	-0.001	-0.001	0.000	0.000	0.000	0.000
206	P	206	LYS	1	0.897	0.959	45.200	0.055	0.055	0.000	0.000	0.000	0.000
207	P	207	LEU	0	-0.016	-0.010	47.700	0.003	0.003	0.000	0.000	0.000	0.000
208	P	208	PRO	0	0.047	0.013	51.103	-0.001	-0.001	0.000	0.000	0.000	0.000
209	P	209	LYS	1	0.920	0.950	53.147	0.031	0.031	0.000	0.000	0.000	0.000
210	P	210	THR	0	-0.023	0.001	51.176	0.001	0.001	0.000	0.000	0.000	0.000
211	P	211	PRO	0	-0.002	0.006	49.633	0.000	0.000	0.000	0.000	0.000	0.000
212	P	212	ALA	0	0.006	-0.008	45.446	0.000	0.000	0.000	0.000	0.000	0.000
213	P	213	GLY	0	0.028	0.011	42.640	0.001	0.001	0.000	0.000	0.000	0.000
214	P	214	VAL	0	-0.013	-0.003	38.080	0.000	0.000	0.000	0.000	0.000	0.000
215	P	215	ARG	1	0.813	0.881	41.192	0.071	0.071	0.000	0.000	0.000	0.000
216	P	216	PHE	0	-0.008	-0.004	34.836	-0.003	-0.003	0.000	0.000	0.000	0.000
217	P	217	LEU	0	-0.016	-0.004	39.492	0.005	0.005	0.000	0.000	0.000	0.000
218	P	218	ASP	-1	-0.786	-0.899	38.817	-0.089	-0.089	0.000	0.000	0.000	0.000
219	P	219	ASP	-1	-0.910	-0.973	37.209	-0.099	-0.099	0.000	0.000	0.000	0.000
220	P	220	ILE	0	-0.094	-0.029	39.022	0.002	0.002	0.000	0.000	0.000	0.000
221	P	221	GLY	0	-0.025	-0.004	41.862	0.004	0.004	0.000	0.000	0.000	0.000
222	P	222	ASN	0	-0.050	-0.031	43.327	0.007	0.007	0.000	0.000	0.000	0.000
223	P	223	GLU	-1	-0.818	-0.890	43.345	-0.068	-0.068	0.000	0.000	0.000	0.000
224	P	224	TYR	0	0.018	0.017	36.757	0.003	0.003	0.000	0.000	0.000	0.000
225	P	225	THR	0	-0.045	-0.043	39.362	0.003	0.003	0.000	0.000	0.000	0.000
226	P	226	ALA	0	-0.002	0.004	41.936	-0.002	-0.002	0.000	0.000	0.000	0.000
227	P	227	ILE	0	0.011	0.031	38.311	0.002	0.002	0.000	0.000	0.000	0.000
228	P	228	VAL	0	-0.022	-0.018	42.479	0.000	0.000	0.000	0.000	0.000	0.000
229	P	229	PHE	0	0.038	0.016	42.101	0.001	0.001	0.000	0.000	0.000	0.000
230	P	230	LYS	1	0.870	0.919	47.572	0.037	0.037	0.000	0.000	0.000	0.000
231	P	231	THR	0	0.014	0.001	48.334	0.001	0.001	0.000	0.000	0.000	0.000
232	P	232	GLU	-1	-0.874	-0.928	51.434	-0.032	-0.032	0.000	0.000	0.000	0.000
233	P	233	GLN	0	-0.027	-0.010	52.584	0.001	0.001	0.000	0.000	0.000	0.000
234	P	234	VAL	0	0.021	0.015	49.452	-0.002	-0.002	0.000	0.000	0.000	0.000
235	P	235	GLN	0	-0.020	-0.008	45.732	0.001	0.001	0.000	0.000	0.000	0.000
236	P	236	ASP	-1	-0.824	-0.907	44.387	-0.037	-0.037	0.000	0.000	0.000	0.000
237	P	237	TYR	0	-0.007	-0.003	38.655	-0.001	-0.001	0.000	0.000	0.000	0.000
238	P	238	ILE	0	-0.027	-0.014	41.013	0.003	0.003	0.000	0.000	0.000	0.000
239	P	239	LEU	0	-0.013	0.007	35.078	-0.003	-0.003	0.000	0.000	0.000	0.000
240	P	240	ILE	0	-0.015	-0.016	35.842	0.004	0.004	0.000	0.000	0.000	0.000
241	P	241	ASN	0	0.042	0.006	31.434	-0.011	-0.011	0.000	0.000	0.000	0.000
242	P	242	THR	0	0.045	0.025	33.482	0.002	0.002	0.000	0.000	0.000	0.000
243	P	243	ASP	-1	-0.832	-0.919	29.143	-0.117	-0.117	0.000	0.000	0.000	0.000
244	P	244	VAL	0	0.014	-0.006	32.318	0.007	0.007	0.000	0.000	0.000	0.000
245	P	245	ASN	0	-0.053	-0.015	30.843	0.011	0.011	0.000	0.000	0.000	0.000
246	P	246	ASP	-1	-0.919	-0.960	32.170	-0.065	-0.065	0.000	0.000	0.000	0.000
247	P	247	GLU	-1	-0.757	-0.804	34.199	-0.078	-0.078	0.000	0.000	0.000	0.000
248	P	248	THR	0	-0.046	-0.021	36.622	0.007	0.007	0.000	0.000	0.000	0.000
249	P	249	TYR	0	0.013	-0.030	38.241	-0.004	-0.004	0.000	0.000	0.000	0.000
250	P	250	GLN	0	0.017	0.016	39.018	0.003	0.003	0.000	0.000	0.000	0.000
251	P	251	GLY	0	0.014	0.016	41.543	-0.003	-0.003	0.000	0.000	0.000	0.000
252	P	252	TRP	0	-0.009	-0.009	39.290	0.003	0.003	0.000	0.000	0.000	0.000
253	P	253	LYS	1	0.828	0.896	43.910	0.034	0.034	0.000	0.000	0.000	0.000
254	P	254	GLY	0	-0.003	-0.002	46.179	0.002	0.002	0.000	0.000	0.000	0.000
255	P	255	THR	0	-0.007	-0.014	43.234	-0.002	-0.002	0.000	0.000	0.000	0.000
256	P	256	THR	0	-0.040	-0.013	44.447	0.001	0.001	0.000	0.000	0.000	0.000
257	P	257	ALA	0	0.022	0.026	42.590	-0.002	-0.002	0.000	0.000	0.000	0.000
258	P	258	LEU	0	0.002	-0.007	44.556	0.002	0.002	0.000	0.000	0.000	0.000
259	P	259	ASN	0	0.021	0.003	44.667	-0.005	-0.005	0.000	0.000	0.000	0.000
260	P	260	LEU	0	0.010	-0.011	44.595	0.002	0.002	0.000	0.000	0.000	0.000
261	P	261	PHE	0	0.049	0.035	43.622	0.000	0.000	0.000	0.000	0.000	0.000
262	P	262	PRO	0	-0.054	-0.041	45.907	0.000	0.000	0.000	0.000	0.000	0.000
263	P	263	VAL	0	-0.041	-0.018	48.480	0.001	0.001	0.000	0.000	0.000	0.000
264	P	264	MET	0	-0.044	-0.005	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
265	P	265	ASP	-1	-0.889	-0.939	47.740	-0.050	-0.050	0.000	0.000	0.000	0.000
266	P	266	PHE	0	-0.014	-0.036	47.131	-0.003	-0.003	0.000	0.000	0.000	0.000
267	P	267	GLU	-1	-0.962	-0.964	47.724	-0.049	-0.049	0.000	0.000	0.000	0.000
268	P	268	ARG	1	0.838	0.898	46.690	0.057	0.057	0.000	0.000	0.000	0.000
269	P	269	TYR	0	-0.061	-0.027	38.892	-0.006	-0.006	0.000	0.000	0.000	0.000
270	P	270	ARG	1	0.941	0.978	43.960	0.069	0.069	0.000	0.000	0.000	0.000
271	P	271	THR	0	-0.013	-0.023	39.467	0.000	0.000	0.000	0.000	0.000	0.000
272	P	272	ARG	1	0.900	0.947	35.822	0.086	0.086	0.000	0.000	0.000	0.000
273	P	273	ILE	0	-0.064	-0.029	34.462	-0.005	-0.005	0.000	0.000	0.000	0.000
274	P	274	ILE	0	-0.046	-0.016	32.859	0.004	0.004	0.000	0.000	0.000	0.000
275	P	275	GLU	-1	-0.884	-0.938	33.180	-0.125	-0.125	0.000	0.000	0.000	0.000
276	P	276	LYS	1	0.859	0.915	28.484	0.171	0.171	0.000	0.000	0.000	0.000
277	P	277	GLY	0	0.048	0.025	33.923	0.007	0.007	0.000	0.000	0.000	0.000
278	P	278	GLN	0	-0.045	-0.027	35.019	-0.010	-0.010	0.000	0.000	0.000	0.000
279	P	279	MET	0	-0.031	0.017	35.552	0.004	0.004	0.000	0.000	0.000	0.000
280	P	280	GLU	-1	-0.805	-0.885	37.624	-0.076	-0.076	0.000	0.000	0.000	0.000
281	P	281	LEU	0	0.030	0.007	37.879	0.001	0.001	0.000	0.000	0.000	0.000
282	P	282	ILE	0	-0.032	-0.016	41.595	0.003	0.003	0.000	0.000	0.000	0.000
283	P	283	ASN	0	-0.023	-0.019	45.058	0.001	0.001	0.000	0.000	0.000	0.000
284	P	284	LEU	0	0.042	0.033	40.385	0.002	0.002	0.000	0.000	0.000	0.000
285	P	285	SER	0	-0.127	-0.068	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000
286	P	286	LYS	1	0.883	0.936	34.975	0.076	0.076	0.000	0.000	0.000	0.000
287	P	287	ALA	0	-0.010	-0.006	36.582	0.004	0.004	0.000	0.000	0.000	0.000
288	P	288	GLU	-1	-0.795	-0.844	32.241	-0.094	-0.094	0.000	0.000	0.000	0.000
289	P	289	PHE	0	0.036	-0.008	30.459	0.006	0.006	0.000	0.000	0.000	0.000
290	P	290	LYS	1	0.824	0.899	23.765	0.135	0.135	0.000	0.000	0.000	0.000
291	P	291	ILE	0	-0.008	-0.011	26.143	0.008	0.008	0.000	0.000	0.000	0.000
292	P	292	LYS	1	0.872	0.956	24.293	0.134	0.134	0.000	0.000	0.000	0.000
293	P	293	ARG	1	0.850	0.902	21.591	0.263	0.263	0.000	0.000	0.000	0.000
294	P	294	LYS	1	0.813	0.890	22.761	0.183	0.183	0.000	0.000	0.000	0.000
295	P	295	ALA	0	-0.003	0.000	19.511	-0.008	-0.008	0.000	0.000	0.000	0.000
296	P	296	ASP	-1	-0.800	-0.895	21.129	-0.205	-0.205	0.000	0.000	0.000	0.000
297	P	297	PHE	0	-0.037	-0.035	17.568	0.003	0.003	0.000	0.000	0.000	0.000
298	P	298	VAL	0	0.005	0.023	13.970	0.008	0.008	0.000	0.000	0.000	0.000

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