FMO DATABASE

FMODB ID: G5831

Calculation Name: 1R52-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: A

ChEMBL ID:

UniProt ID: P28777

Base Structure: X-ray

Registration Date: 2023-09-22

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3735607.704482
FMO2-HF: Nuclear repulsion	3626438.130257
FMO2-HF: Total energy	-109169.574225
FMO2-MP2: Total energy	-109481.506554

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.063	2.804	5.469	-4.405	-5.928	-0.005

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 : -0.006 / q_NPA : 0.003

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	THR	0	-0.019	-0.022	1.747	-2.507	0.709	5.055	-3.689	-4.580	0.005
4	A	4	PHE	0	-0.053	-0.023	3.328	-0.521	1.130	0.414	-0.716	-1.348	-0.010
5	A	5	GLY	0	0.070	0.038	5.940	-0.254	-0.254	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.855	0.916	6.704	0.157	0.157	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.057	-0.031	9.107	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.005	12.167	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.773	0.880	7.833	-0.806	-0.806	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.021	0.001	8.123	-0.170	-0.170	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.015	0.021	5.341	0.166	0.166	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.013	-0.009	6.700	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.013	-0.008	8.033	-0.241	-0.241	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.052	-0.004	10.613	0.118	0.118	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.919	-0.940	12.258	-0.779	-0.779	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.018	-0.026	14.337	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.004	-0.001	16.025	0.032	0.032	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.056	-0.019	16.631	0.045	0.045	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.968	0.990	19.455	0.140	0.140	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.015	-0.005	19.022	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.008	0.002	14.717	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.010	0.010	13.980	0.066	0.066	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.041	-0.028	10.992	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	0.001	10.486	0.055	0.055	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.011	-0.003	10.509	0.042	0.042	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.802	-0.896	11.175	0.516	0.516	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.039	0.026	12.816	0.043	0.043	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.057	-0.016	14.954	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.036	0.026	17.860	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.033	0.029	21.055	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.007	-0.009	23.886	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.040	-0.018	20.904	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.012	0.009	25.495	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	0.003	20.522	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.026	0.016	25.136	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.744	-0.877	23.993	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.055	-0.027	25.103	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.785	-0.880	24.279	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.023	-0.010	20.058	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.039	-0.023	22.779	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.061	0.035	24.938	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.047	0.019	21.213	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.023	-0.015	19.092	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.017	-0.015	22.658	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.695	0.828	24.264	0.148	0.148	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.891	0.928	17.350	0.401	0.401	0.000	0.000	0.000	0.000
47	A	47	ARG	0	-0.036	0.001	22.906	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.954	-0.982	22.567	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	62	ARG	1	0.923	0.952	23.967	0.113	0.113	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.044	0.013	20.212	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.895	-0.917	21.646	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.015	-0.023	20.544	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	66	GLN	0	-0.044	-0.046	19.395	0.002	0.002	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.025	-0.041	18.049	0.006	0.006	0.000	0.000	0.000	0.000
55	A	68	GLY	0	0.039	0.018	19.845	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.027	-0.014	20.706	0.005	0.005	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.900	-0.947	24.118	0.031	0.031	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.036	-0.017	27.718	0.000	0.000	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.005	0.012	27.957	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.906	0.945	26.893	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	74	THR	0	-0.004	-0.011	21.581	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	75	LEU	0	0.012	-0.009	22.592	0.005	0.005	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.040	-0.010	20.597	0.007	0.007	0.000	0.000	0.000	0.000
64	A	77	THR	0	-0.024	-0.009	18.533	0.021	0.021	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.030	-0.001	14.111	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	79	ILE	0	0.008	0.046	15.530	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	80	ALA	0	0.003	0.013	15.113	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	81	MET	0	-0.038	-0.003	15.520	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	82	MET	0	0.002	0.013	16.190	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	83	ILE	0	0.002	-0.008	16.933	0.024	0.024	0.000	0.000	0.000	0.000
71	A	84	LYS	1	0.869	0.927	19.956	0.099	0.099	0.000	0.000	0.000	0.000
72	A	128	GLU	-1	-0.774	-0.854	11.463	-0.553	-0.553	0.000	0.000	0.000	0.000
73	A	129	THR	0	-0.044	-0.049	11.435	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	130	ILE	0	0.064	0.022	13.452	0.052	0.052	0.000	0.000	0.000	0.000
75	A	131	GLY	0	0.057	0.036	12.534	0.062	0.062	0.000	0.000	0.000	0.000
76	A	132	ARG	1	0.825	0.890	8.619	1.431	1.431	0.000	0.000	0.000	0.000
77	A	133	VAL	0	-0.001	-0.003	12.990	0.091	0.091	0.000	0.000	0.000	0.000
78	A	134	ALA	0	0.024	0.011	16.112	0.055	0.055	0.000	0.000	0.000	0.000
79	A	135	SER	0	0.022	-0.017	12.880	0.055	0.055	0.000	0.000	0.000	0.000
80	A	136	GLY	0	0.014	-0.003	14.924	0.060	0.060	0.000	0.000	0.000	0.000
81	A	137	ALA	0	0.025	0.014	16.180	0.040	0.040	0.000	0.000	0.000	0.000
82	A	138	ILE	0	-0.008	0.002	16.830	0.027	0.027	0.000	0.000	0.000	0.000
83	A	139	ALA	0	-0.014	-0.011	15.876	0.027	0.027	0.000	0.000	0.000	0.000
84	A	140	GLU	-1	-0.789	-0.872	18.031	-0.111	-0.111	0.000	0.000	0.000	0.000
85	A	141	LYS	1	0.792	0.881	20.910	0.039	0.039	0.000	0.000	0.000	0.000
86	A	142	PHE	0	0.008	-0.017	19.124	0.011	0.011	0.000	0.000	0.000	0.000
87	A	143	LEU	0	0.041	0.021	19.056	0.010	0.010	0.000	0.000	0.000	0.000
88	A	144	ALA	0	0.003	0.027	22.928	0.002	0.002	0.000	0.000	0.000	0.000
89	A	145	GLN	0	-0.101	-0.057	25.838	0.005	0.005	0.000	0.000	0.000	0.000
90	A	146	ASN	0	-0.093	-0.056	24.010	0.006	0.006	0.000	0.000	0.000	0.000
91	A	147	SER	0	-0.025	-0.041	25.135	0.006	0.006	0.000	0.000	0.000	0.000
92	A	148	ASN	0	-0.032	0.004	27.221	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	149	VAL	0	0.042	0.047	23.023	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	150	GLU	-1	-0.858	-0.905	26.190	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	151	ILE	0	0.005	-0.001	19.885	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.054	-0.021	24.022	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	153	ALA	0	0.018	0.009	22.274	0.000	0.000	0.000	0.000	0.000	0.000
98	A	154	PHE	0	-0.030	-0.034	24.411	0.003	0.003	0.000	0.000	0.000	0.000
99	A	155	VAL	0	0.005	0.012	25.812	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	156	THR	0	0.019	-0.028	26.986	0.009	0.009	0.000	0.000	0.000	0.000
101	A	157	GLN	0	-0.017	-0.018	27.465	0.011	0.011	0.000	0.000	0.000	0.000
102	A	158	ILE	0	0.008	-0.003	27.104	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	159	GLY	0	0.048	0.016	28.525	0.010	0.010	0.000	0.000	0.000	0.000
104	A	160	GLU	-1	-1.002	-1.003	30.312	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	161	ILE	0	-0.036	0.000	32.951	0.007	0.007	0.000	0.000	0.000	0.000
106	A	162	LYS	1	0.954	0.962	30.503	0.083	0.083	0.000	0.000	0.000	0.000
107	A	163	MET	0	-0.013	0.009	31.523	0.006	0.006	0.000	0.000	0.000	0.000
108	A	164	ASN	0	-0.010	-0.002	32.612	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	165	ARG	1	0.847	0.901	26.173	0.105	0.105	0.000	0.000	0.000	0.000
110	A	166	ASP	-1	-0.802	-0.899	31.309	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	167	SER	0	-0.013	-0.003	31.154	0.000	0.000	0.000	0.000	0.000	0.000
112	A	168	PHE	0	-0.031	-0.028	33.060	0.005	0.005	0.000	0.000	0.000	0.000
113	A	169	ASP	-1	-0.805	-0.886	36.453	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	170	PRO	0	0.004	-0.016	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	171	GLU	-1	-0.951	-0.973	38.698	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	172	PHE	0	0.001	0.004	29.366	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	173	GLN	0	-0.042	-0.049	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	174	HIS	0	0.028	0.026	34.661	0.001	0.001	0.000	0.000	0.000	0.000
119	A	175	LEU	0	0.012	0.001	32.452	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	176	LEU	0	-0.027	0.001	28.576	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	177	ASN	0	0.005	0.003	31.083	0.001	0.001	0.000	0.000	0.000	0.000
122	A	178	THR	0	-0.011	0.000	33.587	0.001	0.001	0.000	0.000	0.000	0.000
123	A	179	ILE	0	-0.086	-0.009	29.766	0.000	0.000	0.000	0.000	0.000	0.000
124	A	180	THR	0	0.095	0.032	30.502	0.000	0.000	0.000	0.000	0.000	0.000
125	A	181	ARG	1	0.845	0.869	22.742	0.115	0.115	0.000	0.000	0.000	0.000
126	A	182	GLU	-1	-0.945	-0.956	29.540	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	183	LYS	1	0.891	0.944	32.922	0.056	0.056	0.000	0.000	0.000	0.000
128	A	184	VAL	0	-0.006	0.015	28.188	0.000	0.000	0.000	0.000	0.000	0.000
129	A	185	ASP	-1	-0.765	-0.880	29.172	-0.137	-0.137	0.000	0.000	0.000	0.000
130	A	186	SER	0	-0.052	-0.015	31.876	0.002	0.002	0.000	0.000	0.000	0.000
131	A	187	MET	0	-0.045	-0.014	33.732	0.003	0.003	0.000	0.000	0.000	0.000
132	A	188	GLY	0	0.023	0.016	34.148	0.000	0.000	0.000	0.000	0.000	0.000
133	A	189	PRO	0	-0.021	-0.037	30.316	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	190	ILE	0	-0.037	-0.010	29.302	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	191	ARG	1	0.754	0.876	24.923	0.166	0.166	0.000	0.000	0.000	0.000
136	A	192	CYS	0	0.012	0.017	29.506	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	193	PRO	0	-0.012	-0.011	31.133	0.004	0.004	0.000	0.000	0.000	0.000
138	A	194	ASP	-1	-0.734	-0.844	34.131	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.033	-0.004	36.458	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	196	SER	0	-0.096	-0.055	39.112	0.000	0.000	0.000	0.000	0.000	0.000
141	A	197	VAL	0	0.008	-0.017	34.921	0.000	0.000	0.000	0.000	0.000	0.000
142	A	198	ALA	0	0.020	0.018	34.685	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	199	GLY	0	0.046	0.011	35.404	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	200	LEU	0	0.005	-0.004	37.418	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	201	MET	0	0.006	0.029	31.667	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	202	VAL	0	0.020	0.020	33.474	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	203	LYS	1	0.973	0.982	34.877	0.070	0.070	0.000	0.000	0.000	0.000
148	A	204	GLU	-1	-0.819	-0.894	32.909	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	205	ILE	0	-0.044	-0.043	29.301	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	206	GLU	-1	-0.836	-0.917	32.617	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	207	LYS	1	0.792	0.901	35.285	0.096	0.096	0.000	0.000	0.000	0.000
152	A	208	TYR	0	0.005	-0.011	31.657	0.003	0.003	0.000	0.000	0.000	0.000
153	A	209	ARG	1	0.876	0.931	29.892	0.135	0.135	0.000	0.000	0.000	0.000
154	A	210	GLY	0	-0.006	0.014	33.692	0.001	0.001	0.000	0.000	0.000	0.000
155	A	211	ASN	0	-0.107	-0.071	35.084	0.002	0.002	0.000	0.000	0.000	0.000
156	A	212	LYS	1	0.892	0.958	33.041	0.098	0.098	0.000	0.000	0.000	0.000
157	A	213	ASP	-1	-0.858	-0.927	30.083	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	214	SER	0	-0.078	-0.080	26.371	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	215	ILE	0	0.011	0.005	27.391	0.005	0.005	0.000	0.000	0.000	0.000
160	A	216	GLY	0	0.009	0.014	24.160	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	217	GLY	0	0.013	-0.020	23.669	0.019	0.019	0.000	0.000	0.000	0.000
162	A	218	VAL	0	-0.058	-0.009	23.276	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	219	VAL	0	0.009	0.026	21.242	0.009	0.009	0.000	0.000	0.000	0.000
164	A	220	THR	0	-0.003	-0.003	22.926	0.000	0.000	0.000	0.000	0.000	0.000
165	A	221	CYS	0	-0.060	-0.016	20.305	0.000	0.000	0.000	0.000	0.000	0.000
166	A	222	VAL	0	0.035	0.020	23.536	0.008	0.008	0.000	0.000	0.000	0.000
167	A	223	VAL	0	-0.011	-0.017	21.329	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	224	ARG	1	0.791	0.876	24.751	0.058	0.058	0.000	0.000	0.000	0.000
169	A	225	ASN	0	-0.008	-0.030	27.179	0.000	0.000	0.000	0.000	0.000	0.000
170	A	226	LEU	0	-0.028	0.007	21.942	0.005	0.005	0.000	0.000	0.000	0.000
171	A	227	PRO	0	0.054	0.029	24.348	0.000	0.000	0.000	0.000	0.000	0.000
172	A	228	THR	0	0.032	0.025	25.250	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	229	GLY	0	-0.036	-0.019	24.319	0.006	0.006	0.000	0.000	0.000	0.000
174	A	230	LEU	0	-0.013	0.001	20.077	0.012	0.012	0.000	0.000	0.000	0.000
175	A	231	GLY	0	0.029	0.005	17.784	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	232	GLU	-1	-0.823	-0.878	14.757	0.192	0.192	0.000	0.000	0.000	0.000
177	A	233	PRO	0	0.009	-0.006	16.573	0.003	0.003	0.000	0.000	0.000	0.000
178	A	234	CYS	0	-0.039	0.003	17.582	0.008	0.008	0.000	0.000	0.000	0.000
179	A	235	PHE	0	-0.017	-0.034	13.184	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	236	ASP	-1	-0.872	-0.929	11.126	0.250	0.250	0.000	0.000	0.000	0.000
181	A	237	LYS	1	0.905	0.987	13.986	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	238	LEU	0	0.074	0.033	16.219	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	239	GLU	-1	-0.803	-0.932	16.516	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	240	ALA	0	-0.013	0.001	14.552	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	241	MET	0	-0.006	0.011	9.577	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	242	LEU	0	0.011	-0.006	12.200	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	243	ALA	0	-0.009	0.002	14.231	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	244	HIS	0	-0.019	-0.013	5.610	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	245	ALA	0	-0.002	-0.007	9.749	-0.206	-0.206	0.000	0.000	0.000	0.000
190	A	246	MET	0	-0.027	0.004	11.009	-0.170	-0.170	0.000	0.000	0.000	0.000
191	A	247	LEU	0	-0.010	-0.004	11.601	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	248	SER	0	-0.020	0.022	7.143	-0.143	-0.143	0.000	0.000	0.000	0.000
193	A	249	ILE	0	-0.012	0.006	9.000	-0.216	-0.216	0.000	0.000	0.000	0.000
194	A	250	PRO	0	0.004	0.001	11.199	0.082	0.082	0.000	0.000	0.000	0.000
195	A	251	ALA	0	-0.033	-0.015	13.042	0.074	0.074	0.000	0.000	0.000	0.000
196	A	252	SER	0	-0.001	0.004	13.316	0.080	0.080	0.000	0.000	0.000	0.000
197	A	253	LYS	1	0.881	0.930	15.007	0.295	0.295	0.000	0.000	0.000	0.000
198	A	254	GLY	0	0.035	0.008	16.969	0.035	0.035	0.000	0.000	0.000	0.000
199	A	255	PHE	0	0.018	0.001	16.700	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	256	GLU	-1	-0.817	-0.880	18.728	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	257	ILE	0	0.010	-0.011	20.917	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	258	GLY	0	0.053	0.040	23.419	0.008	0.008	0.000	0.000	0.000	0.000
203	A	259	SER	0	-0.032	-0.014	26.991	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	260	GLY	0	-0.026	0.003	25.731	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	261	PHE	0	-0.010	-0.032	22.424	0.007	0.007	0.000	0.000	0.000	0.000
206	A	262	GLN	0	-0.020	-0.005	27.729	0.005	0.005	0.000	0.000	0.000	0.000
207	A	263	GLY	0	0.042	0.009	30.508	0.005	0.005	0.000	0.000	0.000	0.000
208	A	264	VAL	0	-0.030	-0.009	29.113	0.006	0.006	0.000	0.000	0.000	0.000
209	A	265	SER	0	-0.110	-0.049	32.143	0.004	0.004	0.000	0.000	0.000	0.000
210	A	266	VAL	0	-0.008	0.014	35.087	0.002	0.002	0.000	0.000	0.000	0.000
211	A	267	PRO	0	0.052	0.015	36.015	0.001	0.001	0.000	0.000	0.000	0.000
212	A	268	GLY	0	0.042	0.018	36.406	0.000	0.000	0.000	0.000	0.000	0.000
213	A	269	SER	0	-0.009	-0.009	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	270	LYN	0	0.046	0.021	39.455	0.001	0.001	0.000	0.000	0.000	0.000
215	A	271	HIS	0	-0.038	0.001	32.458	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	272	ASN	0	-0.077	-0.062	34.876	0.001	0.001	0.000	0.000	0.000	0.000
217	A	273	ASP	-1	-0.813	-0.900	37.357	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	274	PRO	0	-0.026	-0.033	40.150	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	275	PHE	0	-0.001	0.010	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	276	TYR	0	0.039	0.040	40.258	0.001	0.001	0.000	0.000	0.000	0.000
221	A	277	PHE	0	0.014	0.001	43.164	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	286	THR	0	-0.040	-0.037	41.249	0.000	0.000	0.000	0.000	0.000	0.000
223	A	287	LYS	1	0.821	0.925	35.163	0.005	0.005	0.000	0.000	0.000	0.000
224	A	288	THR	0	-0.021	0.002	35.331	0.002	0.002	0.000	0.000	0.000	0.000
225	A	289	ASN	0	0.014	-0.005	28.913	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	290	ASN	0	0.080	0.053	31.296	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	291	SER	0	-0.013	0.002	27.878	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.058	0.013	25.658	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	293	GLY	0	0.010	0.023	24.871	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	294	VAL	0	-0.022	-0.005	21.706	0.009	0.009	0.000	0.000	0.000	0.000
231	A	295	GLN	0	0.024	0.007	25.147	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	296	GLY	0	-0.026	-0.011	24.771	0.006	0.006	0.000	0.000	0.000	0.000
233	A	297	GLY	0	-0.009	-0.011	20.836	0.009	0.009	0.000	0.000	0.000	0.000
234	A	298	ILE	0	0.006	-0.001	20.255	0.011	0.011	0.000	0.000	0.000	0.000
235	A	299	SER	0	-0.010	-0.033	22.483	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	300	ASN	0	-0.039	-0.060	24.373	0.005	0.005	0.000	0.000	0.000	0.000
237	A	301	GLY	0	0.009	0.016	27.542	0.000	0.000	0.000	0.000	0.000	0.000
238	A	302	GLU	-1	-0.905	-0.915	29.316	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	303	ASN	0	-0.004	-0.019	27.894	0.002	0.002	0.000	0.000	0.000	0.000
240	A	304	ILE	0	-0.008	0.003	21.548	0.001	0.001	0.000	0.000	0.000	0.000
241	A	305	TYR	0	-0.059	-0.048	24.377	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	306	PHE	0	0.003	-0.006	18.620	0.004	0.004	0.000	0.000	0.000	0.000
243	A	307	SER	0	0.013	0.010	22.320	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	308	VAL	0	-0.011	-0.004	16.988	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	309	PRO	0	-0.004	0.013	19.281	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	310	PHE	0	0.013	-0.010	16.124	-0.034	-0.034	0.000	0.000	0.000	0.000
247	A	311	LYS	1	0.890	0.943	17.277	0.365	0.365	0.000	0.000	0.000	0.000
248	A	312	SER	0	0.066	0.013	20.543	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	313	VAL	0	-0.017	0.020	19.545	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	337	ARG	1	0.978	0.980	21.461	0.276	0.276	0.000	0.000	0.000	0.000
251	A	338	HIS	0	0.027	0.030	23.078	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	339	ASP	-1	-0.822	-0.904	22.979	-0.274	-0.274	0.000	0.000	0.000	0.000
253	A	340	PRO	0	-0.039	-0.027	25.433	0.008	0.008	0.000	0.000	0.000	0.000
254	A	341	ALA	0	-0.023	0.005	26.448	0.004	0.004	0.000	0.000	0.000	0.000
255	A	342	VAL	0	0.014	-0.002	20.162	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	343	THR	0	0.001	0.014	21.839	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	344	PRO	0	0.036	0.004	22.916	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	345	ARG	1	0.897	0.952	21.874	0.276	0.276	0.000	0.000	0.000	0.000
259	A	346	ALA	0	0.041	0.032	18.774	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	347	ILE	0	-0.034	0.009	19.277	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	348	PRO	0	0.052	0.017	20.437	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	349	ILE	0	-0.020	-0.010	14.509	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	350	VAL	0	0.030	0.000	15.847	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	351	GLU	-1	-0.729	-0.840	17.340	-0.138	-0.138	0.000	0.000	0.000	0.000
265	A	352	ALA	0	-0.013	0.003	15.570	0.027	0.027	0.000	0.000	0.000	0.000
266	A	353	MET	0	0.039	0.032	9.977	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	354	THR	0	0.026	-0.005	13.790	0.058	0.058	0.000	0.000	0.000	0.000
268	A	355	ALA	0	0.008	0.006	16.511	0.045	0.045	0.000	0.000	0.000	0.000
269	A	356	LEU	0	-0.037	-0.008	11.138	0.044	0.044	0.000	0.000	0.000	0.000
270	A	357	VAL	0	0.005	-0.003	11.983	0.072	0.072	0.000	0.000	0.000	0.000
271	A	358	LEU	0	-0.004	-0.008	13.802	0.049	0.049	0.000	0.000	0.000	0.000
272	A	359	ALA	0	-0.003	0.003	15.952	0.021	0.021	0.000	0.000	0.000	0.000
273	A	360	ASP	-1	-0.756	-0.876	11.021	0.552	0.552	0.000	0.000	0.000	0.000
274	A	361	ALA	0	0.002	0.001	14.238	0.022	0.022	0.000	0.000	0.000	0.000
275	A	362	LEU	0	-0.003	0.008	16.535	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	363	LEU	0	-0.035	-0.015	15.184	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	364	ILE	0	-0.021	-0.019	12.545	0.001	0.001	0.000	0.000	0.000	0.000
278	A	365	GLN	0	-0.034	-0.015	16.938	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	366	LYS	1	0.997	0.986	20.334	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	367	ALA	0	-0.092	-0.036	18.688	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	368	ARG	1	0.799	0.861	15.824	-0.193	-0.193	0.000	0.000	0.000	0.000
282	A	369	ASP	-1	-0.883	-0.918	22.162	0.069	0.069	0.000	0.000	0.000	0.000
283	A	370	PHE	0	-0.082	-0.026	23.639	0.000	0.000	0.000	0.000	0.000	0.000

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