FMO DATABASE

FMODB ID: ZV7JN

Calculation Name: 1R52-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: D

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3718290.224047
FMO2-HF: Nuclear repulsion	3609501.295886
FMO2-HF: Total energy	-108788.92816
FMO2-MP2: Total energy	-109099.728723

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-1.379	4.239	4.1	-4.185	-5.534	-0.004

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.013

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	D	3	THR	0	-0.003	-0.013	1.826	-3.213	0.820	3.687	-3.468	-4.252	0.005
4	D	4	PHE	0	-0.059	-0.026	3.442	-0.368	1.217	0.413	-0.717	-1.282	-0.009
5	D	5	GLY	0	0.071	0.041	6.094	-0.191	-0.191	0.000	0.000	0.000	0.000
6	D	6	LYS	1	0.867	0.922	6.815	0.260	0.260	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.063	-0.036	9.152	0.066	0.066	0.000	0.000	0.000	0.000
8	D	8	PHE	0	0.009	-0.002	12.197	-0.019	-0.019	0.000	0.000	0.000	0.000
9	D	9	ARG	1	0.826	0.910	8.055	-0.732	-0.732	0.000	0.000	0.000	0.000
10	D	10	VAL	0	0.019	-0.004	8.121	-0.169	-0.169	0.000	0.000	0.000	0.000
11	D	11	THR	0	0.011	0.022	5.459	0.165	0.165	0.000	0.000	0.000	0.000
12	D	12	THR	0	-0.061	-0.021	6.768	0.024	0.024	0.000	0.000	0.000	0.000
13	D	13	TYR	0	0.024	0.003	8.092	-0.190	-0.190	0.000	0.000	0.000	0.000
14	D	14	GLY	0	0.046	-0.001	10.585	0.110	0.110	0.000	0.000	0.000	0.000
15	D	15	GLU	-1	-0.862	-0.902	11.476	-0.775	-0.775	0.000	0.000	0.000	0.000
16	D	16	SER	0	0.020	-0.006	14.254	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	17	HIS	0	0.015	0.009	15.944	0.018	0.018	0.000	0.000	0.000	0.000
18	D	18	CYS	0	-0.077	-0.035	16.569	0.039	0.039	0.000	0.000	0.000	0.000
19	D	19	LYS	1	0.945	0.970	19.345	0.100	0.100	0.000	0.000	0.000	0.000
20	D	20	SER	0	0.064	0.042	18.913	-0.001	-0.001	0.000	0.000	0.000	0.000
21	D	21	VAL	0	-0.037	-0.007	14.709	-0.037	-0.037	0.000	0.000	0.000	0.000
22	D	22	GLY	0	0.013	0.007	13.995	0.058	0.058	0.000	0.000	0.000	0.000
23	D	23	CYS	0	-0.052	-0.037	11.053	-0.147	-0.147	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.013	0.001	10.583	0.038	0.038	0.000	0.000	0.000	0.000
25	D	25	VAL	0	-0.010	0.000	10.635	0.039	0.039	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.821	-0.912	11.319	0.481	0.481	0.000	0.000	0.000	0.000
27	D	27	GLY	0	0.045	0.036	12.783	0.048	0.048	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.063	-0.022	15.055	-0.037	-0.037	0.000	0.000	0.000	0.000
29	D	29	PRO	0	0.032	0.024	17.943	0.002	0.002	0.000	0.000	0.000	0.000
30	D	30	PRO	0	0.038	0.031	21.123	-0.013	-0.013	0.000	0.000	0.000	0.000
31	D	31	GLY	0	0.004	-0.001	23.982	-0.003	-0.003	0.000	0.000	0.000	0.000
32	D	32	MET	0	-0.043	-0.023	21.058	-0.009	-0.009	0.000	0.000	0.000	0.000
33	D	33	SER	0	0.024	0.016	25.593	0.003	0.003	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.020	0.002	20.574	-0.006	-0.006	0.000	0.000	0.000	0.000
35	D	35	THR	0	0.026	0.016	25.195	0.003	0.003	0.000	0.000	0.000	0.000
36	D	36	GLU	-1	-0.749	-0.881	24.072	-0.060	-0.060	0.000	0.000	0.000	0.000
37	D	37	ALA	0	-0.048	-0.024	25.166	-0.014	-0.014	0.000	0.000	0.000	0.000
38	D	38	ASP	-1	-0.778	-0.875	24.325	-0.045	-0.045	0.000	0.000	0.000	0.000
39	D	39	ILE	0	-0.019	-0.007	20.074	-0.013	-0.013	0.000	0.000	0.000	0.000
40	D	40	GLN	0	-0.020	-0.009	22.839	-0.017	-0.017	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.068	0.037	24.987	-0.015	-0.015	0.000	0.000	0.000	0.000
42	D	42	GLN	0	0.089	0.043	21.349	-0.010	-0.010	0.000	0.000	0.000	0.000
43	D	43	LEU	0	-0.036	-0.020	19.164	-0.025	-0.025	0.000	0.000	0.000	0.000
44	D	44	THR	0	-0.072	-0.050	22.799	-0.007	-0.007	0.000	0.000	0.000	0.000
45	D	45	ARG	1	0.718	0.838	24.455	0.144	0.144	0.000	0.000	0.000	0.000
46	D	46	ARG	1	0.899	0.935	16.938	0.391	0.391	0.000	0.000	0.000	0.000
47	D	47	ARG	1	0.914	0.972	22.923	0.139	0.139	0.000	0.000	0.000	0.000
48	D	62	ARG	1	0.963	0.977	24.348	0.104	0.104	0.000	0.000	0.000	0.000
49	D	63	VAL	0	0.002	-0.016	20.263	-0.019	-0.019	0.000	0.000	0.000	0.000
50	D	64	GLU	-1	-0.881	-0.908	21.702	-0.066	-0.066	0.000	0.000	0.000	0.000
51	D	65	ILE	0	-0.006	-0.017	20.580	-0.011	-0.011	0.000	0.000	0.000	0.000
52	D	66	GLN	0	-0.045	-0.044	19.492	0.003	0.003	0.000	0.000	0.000	0.000
53	D	67	SER	0	-0.021	-0.040	18.125	0.007	0.007	0.000	0.000	0.000	0.000
54	D	68	GLY	0	0.038	0.020	19.915	-0.009	-0.009	0.000	0.000	0.000	0.000
55	D	69	THR	0	-0.028	-0.017	20.772	0.002	0.002	0.000	0.000	0.000	0.000
56	D	70	GLU	-1	-0.891	-0.945	24.186	0.036	0.036	0.000	0.000	0.000	0.000
57	D	71	PHE	0	-0.029	-0.011	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	72	GLY	0	0.003	0.011	28.102	-0.002	-0.002	0.000	0.000	0.000	0.000
59	D	73	LYS	1	0.902	0.947	26.975	-0.021	-0.021	0.000	0.000	0.000	0.000
60	D	74	THR	0	-0.010	-0.017	21.651	-0.002	-0.002	0.000	0.000	0.000	0.000
61	D	75	LEU	0	0.012	-0.008	22.648	0.003	0.003	0.000	0.000	0.000	0.000
62	D	76	GLY	0	-0.038	-0.008	20.632	0.006	0.006	0.000	0.000	0.000	0.000
63	D	77	THR	0	-0.015	-0.005	18.598	0.019	0.019	0.000	0.000	0.000	0.000
64	D	78	PRO	0	0.021	-0.003	14.242	-0.018	-0.018	0.000	0.000	0.000	0.000
65	D	79	ILE	0	0.023	0.048	15.607	-0.032	-0.032	0.000	0.000	0.000	0.000
66	D	80	ALA	0	-0.001	0.014	15.184	-0.010	-0.010	0.000	0.000	0.000	0.000
67	D	81	MET	0	-0.039	-0.003	15.594	-0.008	-0.008	0.000	0.000	0.000	0.000
68	D	82	MET	0	-0.021	0.000	16.251	-0.043	-0.043	0.000	0.000	0.000	0.000
69	D	83	ILE	0	-0.004	-0.013	16.970	0.019	0.019	0.000	0.000	0.000	0.000
70	D	84	LYS	1	0.875	0.931	19.979	0.080	0.080	0.000	0.000	0.000	0.000
71	D	127	ARG	1	0.867	0.901	7.517	0.931	0.931	0.000	0.000	0.000	0.000
72	D	128	GLU	-1	-0.805	-0.870	11.242	-0.382	-0.382	0.000	0.000	0.000	0.000
73	D	129	THR	0	-0.003	-0.018	11.370	-0.149	-0.149	0.000	0.000	0.000	0.000
74	D	130	ILE	0	0.035	0.011	13.415	0.057	0.057	0.000	0.000	0.000	0.000
75	D	131	GLY	0	0.053	0.038	12.510	0.057	0.057	0.000	0.000	0.000	0.000
76	D	132	ARG	1	0.835	0.893	8.529	1.396	1.396	0.000	0.000	0.000	0.000
77	D	133	VAL	0	0.002	0.002	13.125	0.084	0.084	0.000	0.000	0.000	0.000
78	D	134	ALA	0	0.008	-0.001	16.115	0.052	0.052	0.000	0.000	0.000	0.000
79	D	135	SER	0	0.029	-0.013	12.921	0.044	0.044	0.000	0.000	0.000	0.000
80	D	136	GLY	0	0.010	-0.001	14.973	0.052	0.052	0.000	0.000	0.000	0.000
81	D	137	ALA	0	0.021	0.014	16.363	0.035	0.035	0.000	0.000	0.000	0.000
82	D	138	ILE	0	-0.028	-0.008	16.871	0.024	0.024	0.000	0.000	0.000	0.000
83	D	139	ALA	0	0.010	-0.001	15.956	0.024	0.024	0.000	0.000	0.000	0.000
84	D	140	GLU	-1	-0.807	-0.868	18.085	-0.108	-0.108	0.000	0.000	0.000	0.000
85	D	141	LYS	1	0.811	0.885	21.096	0.036	0.036	0.000	0.000	0.000	0.000
86	D	142	PHE	0	0.017	-0.013	19.160	0.011	0.011	0.000	0.000	0.000	0.000
87	D	143	LEU	0	0.045	0.024	19.234	0.008	0.008	0.000	0.000	0.000	0.000
88	D	144	ALA	0	-0.012	0.013	23.005	0.001	0.001	0.000	0.000	0.000	0.000
89	D	145	GLN	0	-0.096	-0.053	25.941	0.005	0.005	0.000	0.000	0.000	0.000
90	D	146	ASN	0	-0.095	-0.053	24.162	0.007	0.007	0.000	0.000	0.000	0.000
91	D	147	SER	0	0.001	-0.023	24.907	0.008	0.008	0.000	0.000	0.000	0.000
92	D	148	ASN	0	-0.060	-0.003	27.344	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	149	VAL	0	0.051	0.040	23.293	-0.004	-0.004	0.000	0.000	0.000	0.000
94	D	150	GLU	-1	-0.858	-0.903	26.325	-0.055	-0.055	0.000	0.000	0.000	0.000
95	D	151	ILE	0	-0.002	-0.002	20.039	-0.004	-0.004	0.000	0.000	0.000	0.000
96	D	152	VAL	0	-0.045	-0.022	24.143	-0.007	-0.007	0.000	0.000	0.000	0.000
97	D	153	ALA	0	0.005	0.005	22.381	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	154	PHE	0	-0.014	-0.025	24.518	0.004	0.004	0.000	0.000	0.000	0.000
99	D	155	VAL	0	0.007	0.015	25.820	-0.010	-0.010	0.000	0.000	0.000	0.000
100	D	156	THR	0	0.013	-0.025	27.058	0.010	0.010	0.000	0.000	0.000	0.000
101	D	157	GLN	0	-0.011	-0.022	27.474	0.009	0.009	0.000	0.000	0.000	0.000
102	D	158	ILE	0	0.003	-0.005	27.198	-0.016	-0.016	0.000	0.000	0.000	0.000
103	D	159	GLY	0	0.041	0.015	28.542	0.010	0.010	0.000	0.000	0.000	0.000
104	D	160	GLU	-1	-0.975	-0.991	30.298	-0.086	-0.086	0.000	0.000	0.000	0.000
105	D	161	ILE	0	-0.037	-0.005	32.945	0.007	0.007	0.000	0.000	0.000	0.000
106	D	162	LYS	1	0.932	0.954	31.148	0.084	0.084	0.000	0.000	0.000	0.000
107	D	163	MET	0	-0.013	0.011	31.649	0.005	0.005	0.000	0.000	0.000	0.000
108	D	164	ASN	0	0.004	0.002	32.704	-0.005	-0.005	0.000	0.000	0.000	0.000
109	D	165	ARG	1	0.835	0.898	26.278	0.115	0.115	0.000	0.000	0.000	0.000
110	D	166	ASP	-1	-0.785	-0.886	31.402	-0.059	-0.059	0.000	0.000	0.000	0.000
111	D	167	SER	0	-0.025	-0.008	31.206	0.001	0.001	0.000	0.000	0.000	0.000
112	D	168	PHE	0	-0.015	-0.023	33.122	0.004	0.004	0.000	0.000	0.000	0.000
113	D	169	ASP	-1	-0.811	-0.889	36.539	-0.050	-0.050	0.000	0.000	0.000	0.000
114	D	170	PRO	0	-0.002	-0.021	37.220	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	171	GLU	-1	-0.947	-0.970	38.778	-0.048	-0.048	0.000	0.000	0.000	0.000
116	D	172	PHE	0	0.002	0.004	29.415	-0.005	-0.005	0.000	0.000	0.000	0.000
117	D	173	GLN	0	-0.045	-0.049	32.516	-0.002	-0.002	0.000	0.000	0.000	0.000
118	D	174	HIS	0	0.037	0.030	34.760	0.001	0.001	0.000	0.000	0.000	0.000
119	D	175	LEU	0	-0.001	-0.004	32.562	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	176	LEU	0	-0.029	-0.004	28.679	-0.003	-0.003	0.000	0.000	0.000	0.000
121	D	177	ASN	0	0.005	0.004	31.203	0.001	0.001	0.000	0.000	0.000	0.000
122	D	178	THR	0	-0.007	0.003	33.691	0.001	0.001	0.000	0.000	0.000	0.000
123	D	179	ILE	0	-0.079	-0.007	29.879	0.000	0.000	0.000	0.000	0.000	0.000
124	D	180	THR	0	0.089	0.033	30.628	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	181	ARG	1	0.810	0.839	22.668	0.119	0.119	0.000	0.000	0.000	0.000
126	D	182	GLU	-1	-0.944	-0.951	29.699	-0.066	-0.066	0.000	0.000	0.000	0.000
127	D	183	LYS	1	0.909	0.954	33.116	0.061	0.061	0.000	0.000	0.000	0.000
128	D	184	VAL	0	-0.013	0.011	28.249	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	185	ASP	-1	-0.773	-0.885	29.191	-0.133	-0.133	0.000	0.000	0.000	0.000
130	D	186	SER	0	-0.049	-0.014	31.907	0.002	0.002	0.000	0.000	0.000	0.000
131	D	187	MET	0	-0.038	-0.011	33.852	0.003	0.003	0.000	0.000	0.000	0.000
132	D	188	GLY	0	0.025	0.017	34.170	0.000	0.000	0.000	0.000	0.000	0.000
133	D	189	PRO	0	-0.032	-0.043	30.318	-0.005	-0.005	0.000	0.000	0.000	0.000
134	D	190	ILE	0	-0.038	-0.009	29.295	-0.012	-0.012	0.000	0.000	0.000	0.000
135	D	191	ARG	1	0.751	0.874	24.956	0.158	0.158	0.000	0.000	0.000	0.000
136	D	192	CYS	0	0.024	0.024	29.553	-0.002	-0.002	0.000	0.000	0.000	0.000
137	D	193	PRO	0	-0.014	-0.009	31.181	0.004	0.004	0.000	0.000	0.000	0.000
138	D	194	ASP	-1	-0.737	-0.847	34.189	-0.067	-0.067	0.000	0.000	0.000	0.000
139	D	195	ALA	0	0.032	-0.004	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	196	SER	0	-0.083	-0.050	39.141	0.001	0.001	0.000	0.000	0.000	0.000
141	D	197	VAL	0	0.011	-0.012	34.964	0.000	0.000	0.000	0.000	0.000	0.000
142	D	198	ALA	0	0.028	0.021	34.720	-0.005	-0.005	0.000	0.000	0.000	0.000
143	D	199	GLY	0	0.044	0.009	35.447	-0.005	-0.005	0.000	0.000	0.000	0.000
144	D	200	LEU	0	0.004	-0.006	37.414	0.000	0.000	0.000	0.000	0.000	0.000
145	D	201	MET	0	-0.013	0.021	31.673	-0.005	-0.005	0.000	0.000	0.000	0.000
146	D	202	VAL	0	0.015	0.010	33.530	-0.005	-0.005	0.000	0.000	0.000	0.000
147	D	203	LYS	1	0.964	0.984	34.935	0.069	0.069	0.000	0.000	0.000	0.000
148	D	204	GLU	-1	-0.811	-0.885	32.969	-0.095	-0.095	0.000	0.000	0.000	0.000
149	D	205	ILE	0	-0.026	-0.042	28.624	-0.004	-0.004	0.000	0.000	0.000	0.000
150	D	206	GLU	-1	-0.849	-0.918	32.633	-0.112	-0.112	0.000	0.000	0.000	0.000
151	D	207	LYS	1	0.806	0.906	35.407	0.093	0.093	0.000	0.000	0.000	0.000
152	D	208	TYR	0	0.008	-0.012	31.610	0.003	0.003	0.000	0.000	0.000	0.000
153	D	209	ARG	1	0.873	0.935	30.039	0.126	0.126	0.000	0.000	0.000	0.000
154	D	210	GLY	0	0.009	0.020	33.724	0.001	0.001	0.000	0.000	0.000	0.000
155	D	211	ASN	0	-0.098	-0.066	35.129	0.003	0.003	0.000	0.000	0.000	0.000
156	D	212	LYS	1	0.866	0.944	32.994	0.091	0.091	0.000	0.000	0.000	0.000
157	D	213	ASP	-1	-0.850	-0.926	30.091	-0.129	-0.129	0.000	0.000	0.000	0.000
158	D	214	SER	0	-0.106	-0.088	26.403	-0.011	-0.011	0.000	0.000	0.000	0.000
159	D	215	ILE	0	-0.002	0.007	27.383	0.004	0.004	0.000	0.000	0.000	0.000
160	D	216	GLY	0	0.007	0.015	24.258	-0.010	-0.010	0.000	0.000	0.000	0.000
161	D	217	GLY	0	0.014	-0.018	23.728	0.018	0.018	0.000	0.000	0.000	0.000
162	D	218	VAL	0	-0.044	-0.003	23.348	-0.017	-0.017	0.000	0.000	0.000	0.000
163	D	219	VAL	0	0.004	0.018	21.275	0.009	0.009	0.000	0.000	0.000	0.000
164	D	220	THR	0	-0.003	-0.001	23.023	-0.002	-0.002	0.000	0.000	0.000	0.000
165	D	221	CYS	0	-0.072	-0.023	20.450	0.002	0.002	0.000	0.000	0.000	0.000
166	D	222	VAL	0	0.041	0.021	23.649	0.006	0.006	0.000	0.000	0.000	0.000
167	D	223	VAL	0	-0.017	-0.022	21.447	-0.006	-0.006	0.000	0.000	0.000	0.000
168	D	224	ARG	1	0.788	0.877	24.897	0.066	0.066	0.000	0.000	0.000	0.000
169	D	225	ASN	0	0.002	-0.027	27.326	0.000	0.000	0.000	0.000	0.000	0.000
170	D	226	LEU	0	-0.035	0.008	22.086	0.005	0.005	0.000	0.000	0.000	0.000
171	D	227	PRO	0	0.055	0.028	24.438	0.000	0.000	0.000	0.000	0.000	0.000
172	D	228	THR	0	0.031	0.020	25.298	-0.003	-0.003	0.000	0.000	0.000	0.000
173	D	229	GLY	0	-0.035	-0.020	24.295	0.006	0.006	0.000	0.000	0.000	0.000
174	D	230	LEU	0	-0.019	-0.001	20.082	0.009	0.009	0.000	0.000	0.000	0.000
175	D	231	GLY	0	0.029	0.006	17.739	-0.016	-0.016	0.000	0.000	0.000	0.000
176	D	232	GLU	-1	-0.823	-0.877	14.734	0.131	0.131	0.000	0.000	0.000	0.000
177	D	233	PRO	0	0.005	-0.008	16.569	-0.004	-0.004	0.000	0.000	0.000	0.000
178	D	234	CYS	0	-0.033	0.005	17.459	0.008	0.008	0.000	0.000	0.000	0.000
179	D	235	PHE	0	-0.008	-0.028	13.072	-0.011	-0.011	0.000	0.000	0.000	0.000
180	D	236	ASP	-1	-0.876	-0.932	11.003	0.086	0.086	0.000	0.000	0.000	0.000
181	D	237	LYS	1	0.919	0.987	13.909	0.024	0.024	0.000	0.000	0.000	0.000
182	D	238	LEU	0	0.065	0.032	16.156	-0.013	-0.013	0.000	0.000	0.000	0.000
183	D	239	GLU	-1	-0.808	-0.933	16.568	-0.053	-0.053	0.000	0.000	0.000	0.000
184	D	240	ALA	0	-0.017	-0.003	14.397	-0.029	-0.029	0.000	0.000	0.000	0.000
185	D	241	MET	0	0.007	0.012	9.526	-0.051	-0.051	0.000	0.000	0.000	0.000
186	D	242	LEU	0	-0.005	-0.009	12.267	-0.065	-0.065	0.000	0.000	0.000	0.000
187	D	243	ALA	0	-0.011	0.002	14.236	-0.060	-0.060	0.000	0.000	0.000	0.000
188	D	244	HIS	0	-0.016	-0.013	5.644	0.004	0.004	0.000	0.000	0.000	0.000
189	D	245	ALA	0	0.021	0.008	9.825	-0.199	-0.199	0.000	0.000	0.000	0.000
190	D	246	MET	0	-0.034	-0.002	11.024	-0.150	-0.150	0.000	0.000	0.000	0.000
191	D	247	LEU	0	0.000	0.003	11.607	-0.039	-0.039	0.000	0.000	0.000	0.000
192	D	248	SER	0	-0.025	0.014	7.217	-0.128	-0.128	0.000	0.000	0.000	0.000
193	D	249	ILE	0	-0.024	0.001	9.043	-0.203	-0.203	0.000	0.000	0.000	0.000
194	D	250	PRO	0	-0.008	-0.010	11.256	0.067	0.067	0.000	0.000	0.000	0.000
195	D	251	ALA	0	-0.027	-0.013	13.071	0.068	0.068	0.000	0.000	0.000	0.000
196	D	252	SER	0	-0.001	0.012	13.395	0.074	0.074	0.000	0.000	0.000	0.000
197	D	253	LYS	1	0.893	0.933	15.027	0.283	0.283	0.000	0.000	0.000	0.000
198	D	254	GLY	0	0.035	0.011	17.011	0.033	0.033	0.000	0.000	0.000	0.000
199	D	255	PHE	0	0.012	-0.004	16.788	-0.030	-0.030	0.000	0.000	0.000	0.000
200	D	256	GLU	-1	-0.803	-0.869	18.804	-0.099	-0.099	0.000	0.000	0.000	0.000
201	D	257	ILE	0	-0.007	-0.020	20.904	-0.009	-0.009	0.000	0.000	0.000	0.000
202	D	258	GLY	0	0.059	0.038	23.419	0.008	0.008	0.000	0.000	0.000	0.000
203	D	259	SER	0	-0.025	-0.008	27.030	-0.007	-0.007	0.000	0.000	0.000	0.000
204	D	260	GLY	0	-0.040	-0.005	25.796	-0.003	-0.003	0.000	0.000	0.000	0.000
205	D	261	PHE	0	-0.012	-0.032	22.509	0.006	0.006	0.000	0.000	0.000	0.000
206	D	262	GLN	0	-0.018	-0.005	27.826	0.006	0.006	0.000	0.000	0.000	0.000
207	D	263	GLY	0	0.042	0.010	30.635	0.005	0.005	0.000	0.000	0.000	0.000
208	D	264	VAL	0	-0.031	-0.011	29.177	0.005	0.005	0.000	0.000	0.000	0.000
209	D	265	SER	0	-0.101	-0.044	32.221	0.005	0.005	0.000	0.000	0.000	0.000
210	D	266	VAL	0	-0.003	0.013	35.181	0.003	0.003	0.000	0.000	0.000	0.000
211	D	267	PRO	0	0.044	0.013	36.076	0.000	0.000	0.000	0.000	0.000	0.000
212	D	268	GLY	0	0.041	0.019	36.317	-0.001	-0.001	0.000	0.000	0.000	0.000
213	D	269	SER	0	-0.005	-0.007	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	270	LYN	0	0.061	0.020	39.411	0.001	0.001	0.000	0.000	0.000	0.000
215	D	271	HIS	0	-0.070	-0.010	32.448	-0.005	-0.005	0.000	0.000	0.000	0.000
216	D	272	ASN	0	-0.087	-0.057	34.674	0.000	0.000	0.000	0.000	0.000	0.000
217	D	273	ASP	-1	-0.864	-0.910	37.363	-0.017	-0.017	0.000	0.000	0.000	0.000
218	D	274	PRO	0	-0.032	-0.040	40.184	-0.002	-0.002	0.000	0.000	0.000	0.000
219	D	275	PHE	0	-0.007	0.008	41.817	0.000	0.000	0.000	0.000	0.000	0.000
220	D	276	TYR	0	0.045	0.034	40.288	0.002	0.002	0.000	0.000	0.000	0.000
221	D	286	THR	0	-0.030	-0.029	41.413	0.000	0.000	0.000	0.000	0.000	0.000
222	D	287	LYS	1	0.863	0.933	34.965	0.020	0.020	0.000	0.000	0.000	0.000
223	D	288	THR	0	-0.025	-0.010	35.384	0.002	0.002	0.000	0.000	0.000	0.000
224	D	289	ASN	0	0.001	-0.009	28.955	-0.004	-0.004	0.000	0.000	0.000	0.000
225	D	290	ASN	0	0.097	0.058	31.389	-0.009	-0.009	0.000	0.000	0.000	0.000
226	D	291	SER	0	-0.019	-0.002	27.916	-0.005	-0.005	0.000	0.000	0.000	0.000
227	D	292	GLY	0	0.059	0.017	25.758	-0.005	-0.005	0.000	0.000	0.000	0.000
228	D	293	GLY	0	0.010	0.018	24.934	-0.005	-0.005	0.000	0.000	0.000	0.000
229	D	294	VAL	0	-0.025	-0.006	21.756	0.007	0.007	0.000	0.000	0.000	0.000
230	D	295	GLN	0	0.028	0.009	25.092	-0.004	-0.004	0.000	0.000	0.000	0.000
231	D	296	GLY	0	-0.016	-0.009	24.621	0.005	0.005	0.000	0.000	0.000	0.000
232	D	297	GLY	0	-0.012	-0.008	20.686	0.006	0.006	0.000	0.000	0.000	0.000
233	D	298	ILE	0	0.005	-0.001	20.173	0.006	0.006	0.000	0.000	0.000	0.000
234	D	299	SER	0	-0.003	-0.029	22.391	-0.003	-0.003	0.000	0.000	0.000	0.000
235	D	300	ASN	0	0.005	-0.021	24.288	0.005	0.005	0.000	0.000	0.000	0.000
236	D	301	GLY	0	0.016	0.017	27.539	0.001	0.001	0.000	0.000	0.000	0.000
237	D	302	GLU	-1	-0.920	-0.933	29.425	-0.031	-0.031	0.000	0.000	0.000	0.000
238	D	303	ASN	0	0.005	-0.015	28.006	0.001	0.001	0.000	0.000	0.000	0.000
239	D	304	ILE	0	-0.001	0.008	21.633	0.000	0.000	0.000	0.000	0.000	0.000
240	D	305	TYR	0	-0.055	-0.042	24.469	-0.008	-0.008	0.000	0.000	0.000	0.000
241	D	306	PHE	0	0.008	-0.003	18.752	0.001	0.001	0.000	0.000	0.000	0.000
242	D	307	SER	0	0.015	0.006	22.392	0.002	0.002	0.000	0.000	0.000	0.000
243	D	308	VAL	0	-0.020	-0.009	17.059	-0.005	-0.005	0.000	0.000	0.000	0.000
244	D	309	PRO	0	0.005	0.021	19.333	0.002	0.002	0.000	0.000	0.000	0.000
245	D	310	PHE	0	0.005	-0.017	16.166	-0.035	-0.035	0.000	0.000	0.000	0.000
246	D	311	LYS	1	0.891	0.943	17.227	0.345	0.345	0.000	0.000	0.000	0.000
247	D	312	SER	0	0.084	0.014	20.548	-0.027	-0.027	0.000	0.000	0.000	0.000
248	D	313	VAL	0	-0.016	0.022	19.503	-0.016	-0.016	0.000	0.000	0.000	0.000
249	D	337	ARG	1	0.976	0.978	22.012	0.227	0.227	0.000	0.000	0.000	0.000
250	D	338	HIS	0	0.024	0.032	23.024	-0.021	-0.021	0.000	0.000	0.000	0.000
251	D	339	ASP	-1	-0.815	-0.896	23.050	-0.257	-0.257	0.000	0.000	0.000	0.000
252	D	340	PRO	0	-0.007	-0.011	25.382	0.008	0.008	0.000	0.000	0.000	0.000
253	D	341	ALA	0	-0.023	-0.003	26.435	0.002	0.002	0.000	0.000	0.000	0.000
254	D	342	VAL	0	0.021	-0.002	20.148	-0.008	-0.008	0.000	0.000	0.000	0.000
255	D	343	THR	0	-0.003	0.014	21.760	-0.023	-0.023	0.000	0.000	0.000	0.000
256	D	344	PRO	0	0.037	0.007	22.890	-0.010	-0.010	0.000	0.000	0.000	0.000
257	D	345	ARG	1	0.873	0.935	21.935	0.256	0.256	0.000	0.000	0.000	0.000
258	D	346	ALA	0	0.040	0.031	18.835	-0.021	-0.021	0.000	0.000	0.000	0.000
259	D	347	ILE	0	-0.026	0.014	19.309	-0.017	-0.017	0.000	0.000	0.000	0.000
260	D	348	PRO	0	0.041	0.016	20.466	-0.003	-0.003	0.000	0.000	0.000	0.000
261	D	349	ILE	0	-0.028	-0.016	14.495	-0.015	-0.015	0.000	0.000	0.000	0.000
262	D	350	VAL	0	0.035	0.002	15.949	-0.028	-0.028	0.000	0.000	0.000	0.000
263	D	351	GLU	-1	-0.728	-0.840	17.562	-0.142	-0.142	0.000	0.000	0.000	0.000
264	D	352	ALA	0	-0.024	-0.005	15.703	0.021	0.021	0.000	0.000	0.000	0.000
265	D	353	MET	0	0.038	0.034	10.075	-0.065	-0.065	0.000	0.000	0.000	0.000
266	D	354	THR	0	0.028	-0.004	13.941	0.051	0.051	0.000	0.000	0.000	0.000
267	D	355	ALA	0	0.021	0.009	16.655	0.040	0.040	0.000	0.000	0.000	0.000
268	D	356	LEU	0	-0.039	-0.011	11.318	0.037	0.037	0.000	0.000	0.000	0.000
269	D	357	VAL	0	0.003	-0.005	12.166	0.067	0.067	0.000	0.000	0.000	0.000
270	D	358	LEU	0	0.002	-0.004	13.961	0.045	0.045	0.000	0.000	0.000	0.000
271	D	359	ALA	0	-0.006	0.000	15.983	0.019	0.019	0.000	0.000	0.000	0.000
272	D	360	ASP	-1	-0.743	-0.867	11.080	0.460	0.460	0.000	0.000	0.000	0.000
273	D	361	ALA	0	-0.003	-0.001	14.319	0.020	0.020	0.000	0.000	0.000	0.000
274	D	362	LEU	0	0.014	0.018	16.565	-0.001	-0.001	0.000	0.000	0.000	0.000
275	D	363	LEU	0	-0.045	-0.019	15.269	0.000	0.000	0.000	0.000	0.000	0.000
276	D	364	ILE	0	-0.021	-0.020	12.522	0.002	0.002	0.000	0.000	0.000	0.000
277	D	365	GLN	0	-0.035	-0.015	16.946	-0.007	-0.007	0.000	0.000	0.000	0.000
278	D	366	LYS	1	0.995	0.985	20.334	-0.081	-0.081	0.000	0.000	0.000	0.000
279	D	367	ALA	0	-0.100	-0.040	18.700	-0.003	-0.003	0.000	0.000	0.000	0.000
280	D	368	ARG	1	0.810	0.867	15.845	-0.135	-0.135	0.000	0.000	0.000	0.000
281	D	369	ASP	-1	-0.903	-0.931	22.166	0.046	0.046	0.000	0.000	0.000	0.000
282	D	370	PHE	0	-0.067	-0.018	23.701	0.000	0.000	0.000	0.000	0.000	0.000

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