FMO DATABASE

FMODB ID: 6YZMZ

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	OptH
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	-3716411.65217
FMO2-HF: Nuclear repulsion	3607625.887316
FMO2-HF: Total energy	-108785.764854
FMO2-MP2: Total energy	-109096.804034

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.
-1.818	2.379	4.526	-3.624	-5.098	-0.012

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 : 0.016 / q_NPA : -0.005

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	-0.013	-0.015	1.753	-1.200	1.082	4.168	-2.803	-3.646	0.001
4	D	4	PHE	0	-0.055	-0.026	3.140	-1.685	0.230	0.358	-0.821	-1.452	-0.013
5	D	5	GLY	0	0.082	0.047	5.871	-0.117	-0.117	0.000	0.000	0.000	0.000
6	D	6	LYS	1	0.908	0.949	6.651	0.454	0.454	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.071	-0.044	8.935	0.023	0.023	0.000	0.000	0.000	0.000
8	D	8	PHE	0	0.011	0.005	12.083	-0.011	-0.011	0.000	0.000	0.000	0.000
9	D	9	ARG	1	0.880	0.950	7.466	-0.443	-0.443	0.000	0.000	0.000	0.000
10	D	10	VAL	0	0.012	0.004	7.802	-0.115	-0.115	0.000	0.000	0.000	0.000
11	D	11	THR	0	0.018	0.019	5.617	-0.021	-0.021	0.000	0.000	0.000	0.000
12	D	12	THR	0	-0.062	-0.013	6.847	0.092	0.092	0.000	0.000	0.000	0.000
13	D	13	TYR	0	0.030	0.009	8.188	-0.085	-0.085	0.000	0.000	0.000	0.000
14	D	14	GLY	0	0.041	-0.019	10.595	0.028	0.028	0.000	0.000	0.000	0.000
15	D	15	GLU	-1	-0.944	-0.958	12.188	-0.083	-0.083	0.000	0.000	0.000	0.000
16	D	16	SER	0	0.028	0.000	14.373	-0.007	-0.007	0.000	0.000	0.000	0.000
17	D	17	HIS	0	0.003	-0.001	16.608	-0.005	-0.005	0.000	0.000	0.000	0.000
18	D	18	CYS	0	-0.077	-0.037	17.126	0.023	0.023	0.000	0.000	0.000	0.000
19	D	19	LYS	1	0.934	0.965	19.525	-0.019	-0.019	0.000	0.000	0.000	0.000
20	D	20	SER	0	0.034	0.034	19.006	-0.001	-0.001	0.000	0.000	0.000	0.000
21	D	21	VAL	0	-0.024	0.011	14.424	-0.001	-0.001	0.000	0.000	0.000	0.000
22	D	22	GLY	0	0.011	0.002	14.138	0.029	0.029	0.000	0.000	0.000	0.000
23	D	23	CYS	0	-0.027	-0.044	10.990	-0.113	-0.113	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.024	0.009	10.570	0.046	0.046	0.000	0.000	0.000	0.000
25	D	25	VAL	0	-0.004	-0.002	10.516	-0.002	-0.002	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.858	-0.941	11.174	0.220	0.220	0.000	0.000	0.000	0.000
27	D	27	GLY	0	0.029	0.026	12.542	0.029	0.029	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.053	-0.015	15.028	-0.022	-0.022	0.000	0.000	0.000	0.000
29	D	29	PRO	0	0.015	0.022	17.657	0.006	0.006	0.000	0.000	0.000	0.000
30	D	30	PRO	0	0.042	0.027	21.033	-0.008	-0.008	0.000	0.000	0.000	0.000
31	D	31	GLY	0	0.007	0.000	23.727	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	32	MET	0	-0.027	-0.020	21.015	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	33	SER	0	0.020	0.011	25.347	0.003	0.003	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.026	0.002	20.400	-0.007	-0.007	0.000	0.000	0.000	0.000
35	D	35	THR	0	0.011	0.007	24.991	0.006	0.006	0.000	0.000	0.000	0.000
36	D	36	GLU	-1	-0.754	-0.896	23.870	-0.063	-0.063	0.000	0.000	0.000	0.000
37	D	37	ALA	0	-0.050	-0.024	25.060	-0.011	-0.011	0.000	0.000	0.000	0.000
38	D	38	ASP	-1	-0.776	-0.874	24.048	-0.067	-0.067	0.000	0.000	0.000	0.000
39	D	39	ILE	0	0.007	0.001	19.906	-0.013	-0.013	0.000	0.000	0.000	0.000
40	D	40	GLN	0	-0.022	-0.012	22.680	-0.010	-0.010	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.067	0.028	24.877	-0.009	-0.009	0.000	0.000	0.000	0.000
42	D	42	GLN	0	0.091	0.039	20.889	0.008	0.008	0.000	0.000	0.000	0.000
43	D	43	LEU	0	-0.042	-0.020	19.207	-0.017	-0.017	0.000	0.000	0.000	0.000
44	D	44	THR	0	-0.061	-0.039	22.589	0.000	0.000	0.000	0.000	0.000	0.000
45	D	45	ARG	1	0.779	0.890	24.622	0.143	0.143	0.000	0.000	0.000	0.000
46	D	46	ARG	1	0.969	1.014	17.585	0.272	0.272	0.000	0.000	0.000	0.000
47	D	47	ARG	1	0.913	0.969	22.675	0.099	0.099	0.000	0.000	0.000	0.000
48	D	62	ARG	1	0.917	0.934	23.967	0.059	0.059	0.000	0.000	0.000	0.000
49	D	63	VAL	0	0.019	0.012	20.473	-0.010	-0.010	0.000	0.000	0.000	0.000
50	D	64	GLU	-1	-0.956	-0.972	21.733	-0.033	-0.033	0.000	0.000	0.000	0.000
51	D	65	ILE	0	-0.028	-0.011	20.531	-0.008	-0.008	0.000	0.000	0.000	0.000
52	D	66	GLN	0	-0.042	-0.022	19.472	0.008	0.008	0.000	0.000	0.000	0.000
53	D	67	SER	0	-0.013	-0.029	18.078	0.009	0.009	0.000	0.000	0.000	0.000
54	D	68	GLY	0	0.044	0.015	19.752	-0.010	-0.010	0.000	0.000	0.000	0.000
55	D	69	THR	0	-0.020	-0.008	20.657	0.000	0.000	0.000	0.000	0.000	0.000
56	D	70	GLU	-1	-0.901	-0.946	24.058	0.009	0.009	0.000	0.000	0.000	0.000
57	D	71	PHE	0	-0.027	-0.016	27.687	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	72	GLY	0	0.008	0.012	27.951	-0.002	-0.002	0.000	0.000	0.000	0.000
59	D	73	LYS	1	0.906	0.957	26.794	0.015	0.015	0.000	0.000	0.000	0.000
60	D	74	THR	0	-0.006	-0.012	21.604	0.001	0.001	0.000	0.000	0.000	0.000
61	D	75	LEU	0	0.005	-0.014	22.548	0.003	0.003	0.000	0.000	0.000	0.000
62	D	76	GLY	0	-0.041	-0.007	20.389	0.004	0.004	0.000	0.000	0.000	0.000
63	D	77	THR	0	-0.002	0.002	18.418	0.010	0.010	0.000	0.000	0.000	0.000
64	D	78	PRO	0	0.013	-0.011	14.304	-0.013	-0.013	0.000	0.000	0.000	0.000
65	D	79	ILE	0	0.024	0.041	15.467	-0.012	-0.012	0.000	0.000	0.000	0.000
66	D	80	ALA	0	-0.003	0.012	15.134	-0.018	-0.018	0.000	0.000	0.000	0.000
67	D	81	MET	0	-0.038	0.005	15.590	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	82	MET	0	0.019	0.011	16.296	-0.027	-0.027	0.000	0.000	0.000	0.000
69	D	83	ILE	0	-0.001	-0.006	17.206	0.010	0.010	0.000	0.000	0.000	0.000
70	D	84	LYS	1	0.956	0.981	19.912	0.053	0.053	0.000	0.000	0.000	0.000
71	D	127	ARG	1	0.925	0.954	6.523	-0.026	-0.026	0.000	0.000	0.000	0.000
72	D	128	GLU	-1	-0.849	-0.933	10.968	-0.282	-0.282	0.000	0.000	0.000	0.000
73	D	129	THR	0	-0.019	-0.013	10.935	-0.142	-0.142	0.000	0.000	0.000	0.000
74	D	130	ILE	0	0.040	0.011	13.049	0.026	0.026	0.000	0.000	0.000	0.000
75	D	131	GLY	0	0.069	0.040	12.500	0.039	0.039	0.000	0.000	0.000	0.000
76	D	132	ARG	1	0.865	0.900	8.141	1.335	1.335	0.000	0.000	0.000	0.000
77	D	133	VAL	0	0.002	0.002	13.056	0.065	0.065	0.000	0.000	0.000	0.000
78	D	134	ALA	0	0.004	-0.007	16.003	0.040	0.040	0.000	0.000	0.000	0.000
79	D	135	SER	0	0.008	0.001	12.763	0.035	0.035	0.000	0.000	0.000	0.000
80	D	136	GLY	0	0.022	0.005	14.771	0.037	0.037	0.000	0.000	0.000	0.000
81	D	137	ALA	0	0.027	0.019	16.215	0.031	0.031	0.000	0.000	0.000	0.000
82	D	138	ILE	0	-0.041	-0.016	16.398	0.023	0.023	0.000	0.000	0.000	0.000
83	D	139	ALA	0	0.012	0.001	15.689	0.021	0.021	0.000	0.000	0.000	0.000
84	D	140	GLU	-1	-0.851	-0.919	17.746	-0.141	-0.141	0.000	0.000	0.000	0.000
85	D	141	LYS	1	0.801	0.878	20.885	0.069	0.069	0.000	0.000	0.000	0.000
86	D	142	PHE	0	0.017	-0.017	19.278	0.011	0.011	0.000	0.000	0.000	0.000
87	D	143	LEU	0	0.024	0.007	19.020	0.008	0.008	0.000	0.000	0.000	0.000
88	D	144	ALA	0	-0.007	0.034	22.848	0.004	0.004	0.000	0.000	0.000	0.000
89	D	145	GLN	0	-0.082	-0.048	25.357	0.009	0.009	0.000	0.000	0.000	0.000
90	D	146	ASN	0	-0.078	-0.036	23.989	0.007	0.007	0.000	0.000	0.000	0.000
91	D	147	SER	0	-0.027	-0.049	24.938	0.000	0.000	0.000	0.000	0.000	0.000
92	D	148	ASN	0	-0.034	-0.001	27.130	-0.002	-0.002	0.000	0.000	0.000	0.000
93	D	149	VAL	0	0.060	0.050	23.259	-0.003	-0.003	0.000	0.000	0.000	0.000
94	D	150	GLU	-1	-0.914	-0.955	26.282	-0.079	-0.079	0.000	0.000	0.000	0.000
95	D	151	ILE	0	0.002	-0.004	20.174	-0.005	-0.005	0.000	0.000	0.000	0.000
96	D	152	VAL	0	-0.041	-0.018	24.071	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	153	ALA	0	0.008	0.011	22.305	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	154	PHE	0	-0.026	-0.030	24.411	0.007	0.007	0.000	0.000	0.000	0.000
99	D	155	VAL	0	0.013	0.017	25.863	-0.011	-0.011	0.000	0.000	0.000	0.000
100	D	156	THR	0	0.012	-0.021	27.243	0.010	0.010	0.000	0.000	0.000	0.000
101	D	157	GLN	0	-0.021	-0.031	27.710	0.005	0.005	0.000	0.000	0.000	0.000
102	D	158	ILE	0	-0.008	-0.008	27.266	-0.013	-0.013	0.000	0.000	0.000	0.000
103	D	159	GLY	0	0.029	0.014	28.578	0.008	0.008	0.000	0.000	0.000	0.000
104	D	160	GLU	-1	-0.978	-0.993	30.335	-0.071	-0.071	0.000	0.000	0.000	0.000
105	D	161	ILE	0	-0.052	-0.008	33.052	0.004	0.004	0.000	0.000	0.000	0.000
106	D	162	LYS	1	0.953	0.961	31.000	0.080	0.080	0.000	0.000	0.000	0.000
107	D	163	MET	0	-0.015	0.007	31.416	0.005	0.005	0.000	0.000	0.000	0.000
108	D	164	ASN	0	0.006	-0.002	32.998	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	165	ARG	1	0.831	0.902	27.017	0.124	0.124	0.000	0.000	0.000	0.000
110	D	166	ASP	-1	-0.795	-0.897	31.427	-0.076	-0.076	0.000	0.000	0.000	0.000
111	D	167	SER	0	-0.074	-0.044	31.175	0.002	0.002	0.000	0.000	0.000	0.000
112	D	168	PHE	0	0.006	-0.011	33.013	0.003	0.003	0.000	0.000	0.000	0.000
113	D	169	ASP	-1	-0.826	-0.891	36.431	-0.058	-0.058	0.000	0.000	0.000	0.000
114	D	170	PRO	0	0.008	-0.020	37.111	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	171	GLU	-1	-0.949	-0.976	38.677	-0.057	-0.057	0.000	0.000	0.000	0.000
116	D	172	PHE	0	-0.014	0.001	29.346	-0.005	-0.005	0.000	0.000	0.000	0.000
117	D	173	GLN	0	-0.018	-0.034	32.384	-0.003	-0.003	0.000	0.000	0.000	0.000
118	D	174	HIS	0	0.039	0.030	34.667	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	175	LEU	0	-0.017	-0.002	31.980	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	176	LEU	0	-0.014	-0.006	28.475	-0.004	-0.004	0.000	0.000	0.000	0.000
121	D	177	ASN	0	0.044	0.024	31.115	-0.005	-0.005	0.000	0.000	0.000	0.000
122	D	178	THR	0	-0.045	-0.026	33.608	0.002	0.002	0.000	0.000	0.000	0.000
123	D	179	ILE	0	-0.113	-0.024	29.812	0.002	0.002	0.000	0.000	0.000	0.000
124	D	180	THR	0	0.079	0.045	30.543	-0.003	-0.003	0.000	0.000	0.000	0.000
125	D	181	ARG	1	0.870	0.896	22.832	0.138	0.138	0.000	0.000	0.000	0.000
126	D	182	GLU	-1	-0.920	-0.941	29.610	-0.069	-0.069	0.000	0.000	0.000	0.000
127	D	183	LYS	1	0.963	0.978	33.028	0.075	0.075	0.000	0.000	0.000	0.000
128	D	184	VAL	0	-0.030	-0.010	28.382	0.001	0.001	0.000	0.000	0.000	0.000
129	D	185	ASP	-1	-0.835	-0.934	29.340	-0.117	-0.117	0.000	0.000	0.000	0.000
130	D	186	SER	0	-0.054	-0.009	31.894	0.004	0.004	0.000	0.000	0.000	0.000
131	D	187	MET	0	-0.043	-0.011	33.948	0.004	0.004	0.000	0.000	0.000	0.000
132	D	188	GLY	0	0.022	0.018	34.082	0.002	0.002	0.000	0.000	0.000	0.000
133	D	189	PRO	0	-0.040	-0.048	30.168	-0.006	-0.006	0.000	0.000	0.000	0.000
134	D	190	ILE	0	-0.022	-0.004	29.192	-0.010	-0.010	0.000	0.000	0.000	0.000
135	D	191	ARG	1	0.794	0.895	24.691	0.139	0.139	0.000	0.000	0.000	0.000
136	D	192	CYS	0	0.022	0.016	29.642	-0.005	-0.005	0.000	0.000	0.000	0.000
137	D	193	PRO	0	-0.020	-0.013	31.206	0.005	0.005	0.000	0.000	0.000	0.000
138	D	194	ASP	-1	-0.743	-0.864	34.252	-0.067	-0.067	0.000	0.000	0.000	0.000
139	D	195	ALA	0	0.041	-0.006	36.678	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	196	SER	0	-0.083	-0.032	39.255	0.002	0.002	0.000	0.000	0.000	0.000
141	D	197	VAL	0	0.017	-0.009	35.401	0.001	0.001	0.000	0.000	0.000	0.000
142	D	198	ALA	0	0.030	0.018	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	199	GLY	0	0.040	0.009	35.446	-0.002	-0.002	0.000	0.000	0.000	0.000
144	D	200	LEU	0	0.007	-0.001	37.396	0.002	0.002	0.000	0.000	0.000	0.000
145	D	201	MET	0	-0.016	0.032	31.420	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	202	VAL	0	0.018	0.012	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	203	LYS	1	0.962	0.983	34.839	0.054	0.054	0.000	0.000	0.000	0.000
148	D	204	GLU	-1	-0.879	-0.938	32.686	-0.072	-0.072	0.000	0.000	0.000	0.000
149	D	205	ILE	0	-0.029	-0.043	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	206	GLU	-1	-0.934	-0.970	32.479	-0.070	-0.070	0.000	0.000	0.000	0.000
151	D	207	LYS	1	0.915	0.968	35.465	0.066	0.066	0.000	0.000	0.000	0.000
152	D	208	TYR	0	0.020	-0.001	31.363	0.002	0.002	0.000	0.000	0.000	0.000
153	D	209	ARG	1	0.945	0.986	30.036	0.083	0.083	0.000	0.000	0.000	0.000
154	D	210	GLY	0	-0.003	0.008	33.423	0.003	0.003	0.000	0.000	0.000	0.000
155	D	211	ASN	0	-0.113	-0.070	34.929	0.001	0.001	0.000	0.000	0.000	0.000
156	D	212	LYS	1	0.905	0.962	32.658	0.045	0.045	0.000	0.000	0.000	0.000
157	D	213	ASP	-1	-0.841	-0.902	29.745	-0.072	-0.072	0.000	0.000	0.000	0.000
158	D	214	SER	0	-0.116	-0.092	26.219	-0.009	-0.009	0.000	0.000	0.000	0.000
159	D	215	ILE	0	0.031	-0.004	27.232	0.003	0.003	0.000	0.000	0.000	0.000
160	D	216	GLY	0	-0.003	0.012	24.211	-0.008	-0.008	0.000	0.000	0.000	0.000
161	D	217	GLY	0	0.006	-0.024	23.768	0.014	0.014	0.000	0.000	0.000	0.000
162	D	218	VAL	0	-0.029	0.000	23.541	-0.015	-0.015	0.000	0.000	0.000	0.000
163	D	219	VAL	0	-0.013	0.008	21.282	0.010	0.010	0.000	0.000	0.000	0.000
164	D	220	THR	0	-0.020	-0.015	23.260	-0.004	-0.004	0.000	0.000	0.000	0.000
165	D	221	CYS	0	-0.061	-0.021	20.392	0.005	0.005	0.000	0.000	0.000	0.000
166	D	222	VAL	0	0.036	0.020	23.542	0.002	0.002	0.000	0.000	0.000	0.000
167	D	223	VAL	0	-0.021	-0.027	21.394	-0.005	-0.005	0.000	0.000	0.000	0.000
168	D	224	ARG	1	0.814	0.896	24.824	0.089	0.089	0.000	0.000	0.000	0.000
169	D	225	ASN	0	0.015	-0.004	27.276	0.000	0.000	0.000	0.000	0.000	0.000
170	D	226	LEU	0	-0.043	0.004	21.694	0.002	0.002	0.000	0.000	0.000	0.000
171	D	227	PRO	0	0.054	0.026	24.120	0.002	0.002	0.000	0.000	0.000	0.000
172	D	228	THR	0	0.035	0.020	24.941	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	229	GLY	0	-0.038	-0.018	24.120	0.006	0.006	0.000	0.000	0.000	0.000
174	D	230	LEU	0	-0.014	-0.005	19.783	0.001	0.001	0.000	0.000	0.000	0.000
175	D	231	GLY	0	0.025	0.006	17.584	-0.011	-0.011	0.000	0.000	0.000	0.000
176	D	232	GLU	-1	-0.859	-0.911	14.387	-0.032	-0.032	0.000	0.000	0.000	0.000
177	D	233	PRO	0	-0.002	-0.012	16.348	-0.013	-0.013	0.000	0.000	0.000	0.000
178	D	234	CYS	0	-0.033	0.000	17.183	0.004	0.004	0.000	0.000	0.000	0.000
179	D	235	PHE	0	-0.017	-0.033	12.869	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	236	ASP	-1	-0.893	-0.935	10.925	-0.199	-0.199	0.000	0.000	0.000	0.000
181	D	237	LYS	1	0.896	0.973	13.731	0.131	0.131	0.000	0.000	0.000	0.000
182	D	238	LEU	0	0.062	0.037	16.043	-0.019	-0.019	0.000	0.000	0.000	0.000
183	D	239	GLU	-1	-0.809	-0.936	16.510	-0.150	-0.150	0.000	0.000	0.000	0.000
184	D	240	ALA	0	-0.021	-0.011	14.455	-0.027	-0.027	0.000	0.000	0.000	0.000
185	D	241	MET	0	-0.001	0.021	9.252	-0.066	-0.066	0.000	0.000	0.000	0.000
186	D	242	LEU	0	-0.006	-0.013	12.188	-0.067	-0.067	0.000	0.000	0.000	0.000
187	D	243	ALA	0	-0.014	-0.001	14.131	-0.052	-0.052	0.000	0.000	0.000	0.000
188	D	244	HIS	0	-0.018	-0.011	5.720	0.080	0.080	0.000	0.000	0.000	0.000
189	D	245	ALA	0	0.034	0.014	9.718	-0.201	-0.201	0.000	0.000	0.000	0.000
190	D	246	MET	0	-0.046	0.001	10.914	-0.120	-0.120	0.000	0.000	0.000	0.000
191	D	247	LEU	0	0.020	0.020	11.924	-0.015	-0.015	0.000	0.000	0.000	0.000
192	D	248	SER	0	-0.075	-0.001	7.514	-0.088	-0.088	0.000	0.000	0.000	0.000
193	D	249	ILE	0	-0.023	-0.018	9.299	-0.122	-0.122	0.000	0.000	0.000	0.000
194	D	250	PRO	0	-0.012	-0.012	11.256	0.065	0.065	0.000	0.000	0.000	0.000
195	D	251	ALA	0	-0.024	-0.017	12.909	0.050	0.050	0.000	0.000	0.000	0.000
196	D	252	SER	0	-0.005	0.015	13.580	0.061	0.061	0.000	0.000	0.000	0.000
197	D	253	LYS	1	0.900	0.938	15.189	0.207	0.207	0.000	0.000	0.000	0.000
198	D	254	GLY	0	0.044	0.009	17.293	0.028	0.028	0.000	0.000	0.000	0.000
199	D	255	PHE	0	0.015	-0.007	17.010	-0.029	-0.029	0.000	0.000	0.000	0.000
200	D	256	GLU	-1	-0.837	-0.894	19.066	-0.122	-0.122	0.000	0.000	0.000	0.000
201	D	257	ILE	0	0.007	-0.017	20.847	-0.008	-0.008	0.000	0.000	0.000	0.000
202	D	258	GLY	0	0.064	0.033	23.315	0.007	0.007	0.000	0.000	0.000	0.000
203	D	259	SER	0	-0.009	0.000	26.929	-0.005	-0.005	0.000	0.000	0.000	0.000
204	D	260	GLY	0	-0.036	-0.006	25.730	0.000	0.000	0.000	0.000	0.000	0.000
205	D	261	PHE	0	-0.013	-0.030	22.915	0.006	0.006	0.000	0.000	0.000	0.000
206	D	262	GLN	0	0.020	0.016	28.009	0.010	0.010	0.000	0.000	0.000	0.000
207	D	263	GLY	0	0.030	0.007	30.704	0.006	0.006	0.000	0.000	0.000	0.000
208	D	264	VAL	0	-0.020	-0.007	29.421	0.004	0.004	0.000	0.000	0.000	0.000
209	D	265	SER	0	-0.112	-0.051	32.300	0.006	0.006	0.000	0.000	0.000	0.000
210	D	266	VAL	0	0.005	0.020	35.229	0.005	0.005	0.000	0.000	0.000	0.000
211	D	267	PRO	0	0.032	0.014	35.973	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	268	GLY	0	0.033	0.007	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
213	D	269	SER	0	0.001	-0.010	37.425	-0.002	-0.002	0.000	0.000	0.000	0.000
214	D	270	LYN	0	0.008	-0.100	39.309	0.001	0.001	0.000	0.000	0.000	0.000
215	D	271	HIS	0	-0.093	-0.007	32.164	-0.006	-0.006	0.000	0.000	0.000	0.000
216	D	272	ASN	0	-0.048	-0.033	34.764	-0.004	-0.004	0.000	0.000	0.000	0.000
217	D	273	ASP	-1	-0.901	-0.926	37.287	-0.040	-0.040	0.000	0.000	0.000	0.000
218	D	274	PRO	0	-0.051	-0.052	40.105	-0.002	-0.002	0.000	0.000	0.000	0.000
219	D	275	PHE	0	0.001	0.014	41.744	0.000	0.000	0.000	0.000	0.000	0.000
220	D	276	TYR	0	0.135	0.167	40.242	0.002	0.002	0.000	0.000	0.000	0.000
221	D	286	THR	0	-0.054	-0.061	41.034	0.001	0.001	0.000	0.000	0.000	0.000
222	D	287	LYS	1	0.942	0.989	37.124	0.048	0.048	0.000	0.000	0.000	0.000
223	D	288	THR	0	-0.019	-0.003	35.263	0.001	0.001	0.000	0.000	0.000	0.000
224	D	289	ASN	0	0.058	0.027	28.960	-0.003	-0.003	0.000	0.000	0.000	0.000
225	D	290	ASN	0	0.096	0.098	31.328	-0.007	-0.007	0.000	0.000	0.000	0.000
226	D	291	SER	0	-0.003	0.007	27.861	-0.005	-0.005	0.000	0.000	0.000	0.000
227	D	292	GLY	0	0.043	0.008	25.674	-0.009	-0.009	0.000	0.000	0.000	0.000
228	D	293	GLY	0	0.022	0.021	24.857	-0.009	-0.009	0.000	0.000	0.000	0.000
229	D	294	VAL	0	-0.039	-0.010	21.718	0.003	0.003	0.000	0.000	0.000	0.000
230	D	295	GLN	0	0.046	0.008	24.986	0.003	0.003	0.000	0.000	0.000	0.000
231	D	296	GLY	0	-0.030	-0.017	24.452	0.003	0.003	0.000	0.000	0.000	0.000
232	D	297	GLY	0	-0.012	-0.011	20.526	0.000	0.000	0.000	0.000	0.000	0.000
233	D	298	ILE	0	-0.006	-0.007	20.019	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	299	SER	0	0.002	-0.025	22.264	0.002	0.002	0.000	0.000	0.000	0.000
235	D	300	ASN	0	0.038	0.011	24.098	0.004	0.004	0.000	0.000	0.000	0.000
236	D	301	GLY	0	0.014	0.010	27.207	0.004	0.004	0.000	0.000	0.000	0.000
237	D	302	GLU	-1	-1.002	-0.988	29.039	-0.066	-0.066	0.000	0.000	0.000	0.000
238	D	303	ASN	0	-0.015	-0.024	27.949	-0.002	-0.002	0.000	0.000	0.000	0.000
239	D	304	ILE	0	0.006	0.018	21.550	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	305	TYR	0	-0.084	-0.082	24.407	-0.004	-0.004	0.000	0.000	0.000	0.000
241	D	306	PHE	0	0.015	0.001	18.834	-0.002	-0.002	0.000	0.000	0.000	0.000
242	D	307	SER	0	0.001	0.009	22.335	0.004	0.004	0.000	0.000	0.000	0.000
243	D	308	VAL	0	-0.011	-0.006	17.311	-0.010	-0.010	0.000	0.000	0.000	0.000
244	D	309	PRO	0	-0.002	0.023	19.478	0.011	0.011	0.000	0.000	0.000	0.000
245	D	310	PHE	0	0.014	-0.016	16.299	-0.032	-0.032	0.000	0.000	0.000	0.000
246	D	311	LYS	1	0.892	0.939	16.916	0.232	0.232	0.000	0.000	0.000	0.000
247	D	312	SER	0	0.055	0.017	20.422	-0.021	-0.021	0.000	0.000	0.000	0.000
248	D	313	VAL	0	-0.008	0.021	19.156	-0.002	-0.002	0.000	0.000	0.000	0.000
249	D	337	ARG	1	0.979	0.987	21.818	0.096	0.096	0.000	0.000	0.000	0.000
250	D	338	HIS	0	0.018	0.002	22.731	-0.014	-0.014	0.000	0.000	0.000	0.000
251	D	339	ASP	-1	-0.860	-0.927	22.186	-0.186	-0.186	0.000	0.000	0.000	0.000
252	D	340	PRO	0	-0.026	-0.014	25.046	0.008	0.008	0.000	0.000	0.000	0.000
253	D	341	ALA	0	-0.030	0.007	26.191	-0.002	-0.002	0.000	0.000	0.000	0.000
254	D	342	VAL	0	0.039	0.010	19.964	-0.008	-0.008	0.000	0.000	0.000	0.000
255	D	343	THR	0	-0.009	0.012	21.637	-0.023	-0.023	0.000	0.000	0.000	0.000
256	D	344	PRO	0	0.048	0.014	22.873	-0.012	-0.012	0.000	0.000	0.000	0.000
257	D	345	ARG	1	0.922	0.964	21.599	0.182	0.182	0.000	0.000	0.000	0.000
258	D	346	ALA	0	0.032	0.031	18.908	-0.019	-0.019	0.000	0.000	0.000	0.000
259	D	347	ILE	0	-0.025	0.008	19.343	-0.023	-0.023	0.000	0.000	0.000	0.000
260	D	348	PRO	0	0.041	0.021	20.286	-0.008	-0.008	0.000	0.000	0.000	0.000
261	D	349	ILE	0	-0.039	-0.019	14.604	-0.019	-0.019	0.000	0.000	0.000	0.000
262	D	350	VAL	0	0.045	0.001	15.843	-0.041	-0.041	0.000	0.000	0.000	0.000
263	D	351	GLU	-1	-0.759	-0.866	17.462	-0.166	-0.166	0.000	0.000	0.000	0.000
264	D	352	ALA	0	-0.018	0.001	15.508	0.011	0.011	0.000	0.000	0.000	0.000
265	D	353	MET	0	0.002	0.012	10.686	-0.068	-0.068	0.000	0.000	0.000	0.000
266	D	354	THR	0	0.034	-0.015	13.856	0.032	0.032	0.000	0.000	0.000	0.000
267	D	355	ALA	0	0.033	0.013	16.578	0.032	0.032	0.000	0.000	0.000	0.000
268	D	356	LEU	0	-0.053	-0.014	11.111	0.022	0.022	0.000	0.000	0.000	0.000
269	D	357	VAL	0	0.004	-0.005	12.267	0.052	0.052	0.000	0.000	0.000	0.000
270	D	358	LEU	0	0.012	0.003	13.923	0.039	0.039	0.000	0.000	0.000	0.000
271	D	359	ALA	0	0.005	0.006	15.813	0.019	0.019	0.000	0.000	0.000	0.000
272	D	360	ASP	-1	-0.757	-0.885	10.786	0.229	0.229	0.000	0.000	0.000	0.000
273	D	361	ALA	0	0.002	0.001	14.082	0.016	0.016	0.000	0.000	0.000	0.000
274	D	362	LEU	0	-0.001	0.019	16.242	0.002	0.002	0.000	0.000	0.000	0.000
275	D	363	LEU	0	-0.051	-0.024	15.125	0.005	0.005	0.000	0.000	0.000	0.000
276	D	364	ILE	0	-0.030	-0.029	12.433	0.003	0.003	0.000	0.000	0.000	0.000
277	D	365	GLN	0	-0.005	0.009	16.751	-0.002	-0.002	0.000	0.000	0.000	0.000
278	D	366	LYS	1	1.015	1.004	20.139	0.005	0.005	0.000	0.000	0.000	0.000
279	D	367	ALA	0	-0.110	-0.049	18.500	0.001	0.001	0.000	0.000	0.000	0.000
280	D	368	ARG	1	0.846	0.895	15.521	0.024	0.024	0.000	0.000	0.000	0.000
281	D	369	ASP	-1	-0.912	-0.939	21.919	-0.027	-0.027	0.000	0.000	0.000	0.000
282	D	370	PHE	0	-0.087	-0.026	23.184	0.004	0.004	0.000	0.000	0.000	0.000

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